
data_zig2
_audit_block_doi                 10.5517/cc4y87k
_database_code_depnum_ccdc_archive 'CCDC 147288'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/1521-3773(20001117)39:22<4048::AID-ANIE4048>3.0.CO;2-7 2000
_audit_update_record             
;
2000-07-17 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H28 F15 Ga N5'
_chemical_formula_weight         1101.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6219(6)
_cell_length_b                   17.9135(8)
_cell_length_c                   19.6021(9)
_cell_angle_alpha                99.695(1)
_cell_angle_beta                 100.236(1)
_cell_angle_gamma                111.384(1)
_cell_volume                     4549.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    98
_cell_measurement_reflns_used    7194
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.5

_exptl_crystal_description       blade
_exptl_crystal_colour            'dark purple red'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      98
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 ccd'
_diffrn_measurement_method       'ω scans at 3 fixed φ values'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_time  'first scans recollected at end of runs'
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_reflns_number            42393
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         28.56
_diffrn_measured_fraction_theta_max 0.891
_diffrn_reflns_theta_full        28.56
_diffrn_measured_fraction_theta_full 0.891
_reflns_number_total             20675
_reflns_number_gt                14674
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART v5.054'
_computing_cell_refinement       'Bruker SAINT v6.02'
_computing_data_reduction        'Bruker SAINT v6.02'
_computing_structure_solution    'Bruker SHELXTL v5.1'
_computing_structure_refinement  'Bruker SHELXTL v5.1'
_computing_publication_material  'Bruker SHELXTL v5.1'
_computing_molecular_graphics    ?

_refine_special_details          
; 
Refinement of F² against all reflections.  The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ²(Fo²)
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20675
_refine_ls_number_parameters     1519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.070

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1A Ga 0.897835(18) 0.158567(14) 0.205170(13) 0.01735(6) Uani 1 1 d . . .
C1A C 0.83971(16) 0.03805(14) 0.07317(12) 0.0203(5) Uani 1 1 d . . .
C2A C 0.80700(17) -0.04657(14) 0.03962(13) 0.0229(5) Uani 1 1 d . . .
H2A H 0.7959(16) -0.0692(13) -0.0113(12) 0.027 Uiso 1 1 d . . .
C3A C 0.79817(17) -0.08847(14) 0.09264(13) 0.0229(5) Uani 1 1 d . . .
H3A H 0.7701(16) -0.1474(13) 0.0855(11) 0.027 Uiso 1 1 d . . .
C4A C 0.82384(16) -0.02931(13) 0.15931(12) 0.0201(5) Uani 1 1 d . . .
C5A C 0.81818(16) -0.03601(13) 0.22873(12) 0.0198(5) Uani 1 1 d . . .
C6A C 0.82870(16) 0.02930(13) 0.28473(12) 0.0195(5) Uani 1 1 d . . .
C7A C 0.81833(18) 0.02572(15) 0.35487(13) 0.0243(6) Uani 1 1 d . . .
H7A H 0.8017(16) -0.0189(14) 0.3690(12) 0.029 Uiso 1 1 d . . .
C8A C 0.83480(18) 0.10152(15) 0.39241(13) 0.0233(5) Uani 1 1 d . . .
H8A H 0.8350(16) 0.1190(13) 0.4401(12) 0.028 Uiso 1 1 d . . .
C9A C 0.85660(15) 0.15675(13) 0.34625(12) 0.0184(5) Uani 1 1 d . . .
C10A C 0.88043(15) 0.24155(13) 0.36228(11) 0.0167(5) Uani 1 1 d . . .
C11A C 0.89444(15) 0.29169(13) 0.31312(11) 0.0173(5) Uani 1 1 d . . .
C12A C 0.91692(17) 0.37831(14) 0.32622(13) 0.0195(5) Uani 1 1 d . . .
H12A H 0.9263(16) 0.4124(13) 0.3678(11) 0.023 Uiso 1 1 d . . .
C13A C 0.92177(16) 0.39928(14) 0.26333(12) 0.0200(5) Uani 1 1 d . . .
H13A H 0.9408(15) 0.4564(13) 0.2571(11) 0.024 Uiso 1 1 d . . .
C14A C 0.90377(15) 0.32761(13) 0.20955(12) 0.0175(5) Uani 1 1 d . . .
C15A C 0.90271(16) 0.32197(13) 0.13702(12) 0.0193(5) Uani 1 1 d . . .
C16A C 0.88611(16) 0.24868(13) 0.08716(12) 0.0187(5) Uani 1 1 d . . .
C17A C 0.86752(17) 0.22542(14) 0.01097(12) 0.0223(5) Uani 1 1 d . . .
H17A H 0.8693(15) 0.2624(13) -0.0183(11) 0.027 Uiso 1 1 d . . .
C18A C 0.84901(17) 0.14297(15) -0.00960(12) 0.0219(5) Uani 1 1 d . . .
H18A H 0.8325(16) 0.1104(13) -0.0558(12) 0.026 Uiso 1 1 d . . .
C19A C 0.85684(16) 0.11435(13) 0.05326(12) 0.0197(5) Uani 1 1 d . . .
N21A N 0.85053(13) 0.04713(10) 0.14530(9) 0.0184(4) Uani 1 1 d . . .
N22A N 0.85090(13) 0.11049(11) 0.28050(9) 0.0184(4) Uani 1 1 d . . .
N23A N 0.88648(13) 0.26175(10) 0.24184(9) 0.0172(4) Uani 1 1 d . . .
N24A N 0.87983(13) 0.17958(11) 0.11068(9) 0.0190(4) Uani 1 1 d . . .
C30A C 0.79877(17) -0.11803(13) 0.24620(12) 0.0209(5) Uani 1 1 d . . .
C31A C 0.87610(16) -0.13172(13) 0.28712(12) 0.0230(5) Uani 1 1 d . . .
C32A C 0.86018(17) -0.20527(14) 0.30660(12) 0.0240(5) Uani 1 1 d . . .
C33A C 0.76452(17) -0.26763(13) 0.28529(12) 0.0219(5) Uani 1 1 d . . .
C34A C 0.68622(17) -0.25665(14) 0.24440(13) 0.0283(6) Uani 1 1 d . . .
C35A C 0.70416(17) -0.18272(14) 0.22534(13) 0.0267(6) Uani 1 1 d . . .
F31A F 0.97096(9) -0.07155(8) 0.30975(8) 0.0361(4) Uani 1 1 d . . .
F32A F 0.93750(10) -0.21553(8) 0.34623(8) 0.0360(4) Uani 1 1 d . . .
F33A F 0.74723(10) -0.33953(7) 0.30345(7) 0.0290(3) Uani 1 1 d . . .
F34A F 0.59251(10) -0.31724(8) 0.22335(8) 0.0458(4) Uani 1 1 d . . .
F35A F 0.62460(10) -0.17441(9) 0.18593(8) 0.0471(4) Uani 1 1 d . . .
C40A C 0.89451(16) 0.28302(13) 0.43845(12) 0.0184(5) Uani 1 1 d . . .
C41A C 0.98981(17) 0.32800(13) 0.48519(12) 0.0211(5) Uani 1 1 d . . .
C42A C 1.00390(17) 0.36470(13) 0.55596(12) 0.0243(5) Uani 1 1 d . . .
C43A C 0.92109(19) 0.35698(14) 0.58271(12) 0.0258(6) Uani 1 1 d . . .
C44A C 0.82534(18) 0.31169(14) 0.53832(13) 0.0248(5) Uani 1 1 d . . .
C45A C 0.81269(16) 0.27614(13) 0.46757(12) 0.0211(5) Uani 1 1 d . . .
F41A F 1.07352(9) 0.33680(8) 0.46124(7) 0.0285(3) Uani 1 1 d . . .
F42A F 1.09861(10) 0.40853(8) 0.59926(7) 0.0365(4) Uani 1 1 d . . .
F43A F 0.93402(11) 0.39344(8) 0.65115(7) 0.0356(4) Uani 1 1 d . . .
F44A F 0.74327(10) 0.30352(8) 0.56414(7) 0.0340(3) Uani 1 1 d . . .
F45A F 0.71713(9) 0.23375(8) 0.42557(7) 0.0284(3) Uani 1 1 d . . .
C50A C 0.92423(16) 0.40008(13) 0.11208(12) 0.0190(5) Uani 1 1 d . . .
C51A C 1.01945(17) 0.46488(14) 0.13602(12) 0.0220(5) Uani 1 1 d . . .
C52A C 1.04218(17) 0.53750(13) 0.11405(12) 0.0234(5) Uani 1 1 d . . .
C53A C 0.96815(18) 0.54460(13) 0.06470(12) 0.0238(5) Uani 1 1 d . . .
C54A C 0.87335(17) 0.48143(14) 0.03876(12) 0.0212(5) Uani 1 1 d . . .
C55A C 0.85195(16) 0.41033(13) 0.06262(12) 0.0199(5) Uani 1 1 d . . .
F51A F 1.09436(9) 0.45894(8) 0.18268(7) 0.0309(3) Uani 1 1 d . . .
F52A F 1.13511(9) 0.59924(8) 0.13866(7) 0.0346(4) Uani 1 1 d . . .
F53A F 0.99011(10) 0.61400(8) 0.04092(7) 0.0310(3) Uani 1 1 d . . .
F54A F 0.80260(10) 0.48863(8) -0.01052(7) 0.0301(3) Uani 1 1 d . . .
F55A F 0.75778(9) 0.35050(8) 0.03646(7) 0.0268(3) Uani 1 1 d . . .
N60A N 1.05067(13) 0.20444(10) 0.24912(9) 0.0167(4) Uani 1 1 d . . .
C61A C 1.10920(17) 0.27817(14) 0.23971(12) 0.0200(5) Uani 1 1 d . . .
H61A H 1.0811(15) 0.2984(13) 0.2026(11) 0.024 Uiso 1 1 d . . .
C62A C 1.20694(17) 0.32506(14) 0.28202(13) 0.0223(5) Uani 1 1 d . . .
H62A H 1.2473(16) 0.3783(13) 0.2773(11) 0.027 Uiso 1 1 d . . .
C63A C 1.24623(18) 0.29544(15) 0.33587(13) 0.0240(5) Uani 1 1 d . . .
H63A H 1.3143(16) 0.3266(13) 0.3667(12) 0.029 Uiso 1 1 d . . .
C64A C 1.18822(18) 0.21955(15) 0.34427(13) 0.0241(6) Uani 1 1 d . . .
H64A H 1.2119(16) 0.1973(13) 0.3785(12) 0.029 Uiso 1 1 d . . .
C65A C 1.09069(17) 0.17547(14) 0.30038(13) 0.0213(5) Uani 1 1 d . . .
H65A H 1.0481(15) 0.1250(13) 0.3036(11) 0.026 Uiso 1 1 d . . .
Ga1B Ga 0.368292(18) 0.252082(14) 0.210377(13) 0.01705(6) Uani 1 1 d . . .
C1B C 0.16954(16) 0.14378(13) 0.12293(11) 0.0179(5) Uani 1 1 d . . .
C2B C 0.08795(17) 0.06529(14) 0.10820(12) 0.0225(5) Uani 1 1 d . . .
H2B H 0.0227(16) 0.0427(13) 0.0721(11) 0.027 Uiso 1 1 d . . .
C3B C 0.11750(17) 0.02418(14) 0.15546(12) 0.0212(5) Uani 1 1 d . . .
H3B H 0.0801(16) -0.0276(13) 0.1598(11) 0.025 Uiso 1 1 d . . .
C4B C 0.21638(16) 0.07753(13) 0.19946(12) 0.0191(5) Uani 1 1 d . . .
C5B C 0.27620(16) 0.07280(13) 0.26229(12) 0.0187(5) Uani 1 1 d . . .
C6B C 0.36169(16) 0.13946(13) 0.30830(12) 0.0187(5) Uani 1 1 d . . .
C7B C 0.41797(17) 0.14226(14) 0.37741(13) 0.0224(5) Uani 1 1 d . . .
H7B H 0.4043(16) 0.0938(13) 0.3951(11) 0.027 Uiso 1 1 d . . .
C8B C 0.48920(17) 0.22045(14) 0.40736(13) 0.0206(5) Uani 1 1 d . . .
H8B H 0.5374(16) 0.2417(13) 0.4545(11) 0.025 Uiso 1 1 d . . .
C9B C 0.48026(16) 0.26915(13) 0.35793(11) 0.0177(5) Uani 1 1 d . . .
C10B C 0.53507(15) 0.35427(13) 0.36749(12) 0.0180(5) Uani 1 1 d . . .
C11B C 0.51687(15) 0.40165(13) 0.32028(11) 0.0175(5) Uani 1 1 d . . .
C12B C 0.56619(17) 0.48965(14) 0.33142(13) 0.0207(5) Uani 1 1 d . . .
H12B H 0.6202(16) 0.5237(13) 0.3738(12) 0.025 Uiso 1 1 d . . .
C13B C 0.51943(17) 0.50963(14) 0.27535(13) 0.0219(5) Uani 1 1 d . . .
H13B H 0.5360(15) 0.5637(13) 0.2699(11) 0.026 Uiso 1 1 d . . .
C14B C 0.44040(16) 0.43561(13) 0.22837(12) 0.0183(5) Uani 1 1 d . . .
C15B C 0.36914(16) 0.42903(13) 0.16679(12) 0.0187(5) Uani 1 1 d . . .
C16B C 0.28933(16) 0.35470(13) 0.12591(11) 0.0187(5) Uani 1 1 d . . .
C17B C 0.19630(17) 0.33775(15) 0.07389(12) 0.0225(5) Uani 1 1 d . . .
H17B H 0.1822(15) 0.3791(13) 0.0562(11) 0.027 Uiso 1 1 d . . .
C18B C 0.13563(18) 0.25471(15) 0.06013(12) 0.0229(5) Uani 1 1 d . . .
H18B H 0.0724(16) 0.2282(13) 0.0331(12) 0.028 Uiso 1 1 d . . .
C19B C 0.19007(16) 0.21981(13) 0.10232(11) 0.0189(5) Uani 1 1 d . . .
N21B N 0.24693(13) 0.14899(10) 0.17703(9) 0.0184(4) Uani 1 1 d . . .
N22B N 0.40362(12) 0.21908(10) 0.29745(9) 0.0176(4) Uani 1 1 d . . .
N23B N 0.44192(12) 0.36907(10) 0.25642(9) 0.0155(4) Uani 1 1 d . . .
N24B N 0.28323(13) 0.28036(10) 0.13935(9) 0.0173(4) Uani 1 1 d . . .
C30B C 0.24131(16) -0.00777(13) 0.28296(12) 0.0211(5) Uani 1 1 d . . .
C31B C 0.24557(18) -0.07733(15) 0.24375(13) 0.0271(6) Uani 1 1 d . . .
C32B C 0.21450(19) -0.15227(15) 0.26215(15) 0.0347(7) Uani 1 1 d . . .
C33B C 0.17993(19) -0.15692(15) 0.32282(16) 0.0369(7) Uani 1 1 d . . .
C34B C 0.17363(18) -0.09000(16) 0.36272(13) 0.0311(6) Uani 1 1 d . . .
C35B C 0.20258(17) -0.01673(14) 0.34201(13) 0.0254(6) Uani 1 1 d . . .
F31B F 0.28228(10) -0.07350(8) 0.18540(8) 0.0379(4) Uani 1 1 d . . .
F32B F 0.21878(13) -0.21822(9) 0.22226(10) 0.0599(5) Uani 1 1 d . . .
F33B F 0.15118(11) -0.22898(9) 0.34208(9) 0.0565(5) Uani 1 1 d . . .
F34B F 0.13977(11) -0.09502(9) 0.42201(8) 0.0496(4) Uani 1 1 d . . .
F35B F 0.19073(11) 0.04674(8) 0.38041(7) 0.0382(4) Uani 1 1 d . . .
C40B C 0.61458(16) 0.40161(13) 0.43609(12) 0.0177(5) Uani 1 1 d . . .
C41B C 0.71751(17) 0.42398(13) 0.44077(12) 0.0197(5) Uani 1 1 d . . .
C42B C 0.79154(16) 0.46884(13) 0.50322(12) 0.0204(5) Uani 1 1 d . . .
C43B C 0.76487(17) 0.49336(13) 0.56441(12) 0.0217(5) Uani 1 1 d . . .
C44B C 0.66322(17) 0.47316(14) 0.56155(12) 0.0227(5) Uani 1 1 d . . .
C45B C 0.59114(16) 0.42880(13) 0.49807(12) 0.0201(5) Uani 1 1 d . . .
F41B F 0.74613(9) 0.40034(8) 0.38226(7) 0.0279(3) Uani 1 1 d . . .
F42B F 0.89061(9) 0.48827(7) 0.50577(7) 0.0273(3) Uani 1 1 d . . .
F43B F 0.83622(9) 0.53527(8) 0.62596(7) 0.0319(3) Uani 1 1 d . . .
F44B F 0.63628(10) 0.49767(8) 0.62065(7) 0.0339(3) Uani 1 1 d . . .
F45B F 0.49284(9) 0.41143(8) 0.49705(7) 0.0288(3) Uani 1 1 d . . .
C50B C 0.37666(16) 0.50848(13) 0.14805(12) 0.0206(5) Uani 1 1 d . . .
C51B C 0.41269(17) 0.52936(14) 0.09057(12) 0.0229(5) Uani 1 1 d . . .
C52B C 0.42373(18) 0.60320(15) 0.07313(13) 0.0291(6) Uani 1 1 d . . .
C53B C 0.39774(17) 0.65825(14) 0.11445(14) 0.0286(6) Uani 1 1 d . . .
C54B C 0.36122(17) 0.64004(14) 0.17169(13) 0.0267(6) Uani 1 1 d . . .
C55B C 0.35041(16) 0.56514(14) 0.18786(12) 0.0237(5) Uani 1 1 d . . .
F51B F 0.44021(10) 0.47700(8) 0.04966(7) 0.0321(3) Uani 1 1 d . . .
F52B F 0.46067(11) 0.62186(9) 0.01720(8) 0.0425(4) Uani 1 1 d . . .
F53B F 0.40878(10) 0.73083(8) 0.09864(8) 0.0399(4) Uani 1 1 d . . .
F54B F 0.33752(10) 0.69447(8) 0.21282(8) 0.0375(4) Uani 1 1 d . . .
F55B F 0.31501(10) 0.54946(8) 0.24472(7) 0.0311(3) Uani 1 1 d . . .
N60B N 0.46741(14) 0.23041(11) 0.15745(10) 0.0220(4) Uani 1 1 d . . .
C61B C 0.4528(2) 0.22329(15) 0.08664(14) 0.0308(6) Uani 1 1 d . . .
H61B H 0.3855(17) 0.2248(14) 0.0604(12) 0.037 Uiso 1 1 d . . .
C62B C 0.5208(2) 0.21046(17) 0.05045(17) 0.0423(8) Uani 1 1 d . . .
H62B H 0.5061(19) 0.2041(15) 0.0002(14) 0.051 Uiso 1 1 d . . .
C63B C 0.6070(2) 0.20585(16) 0.08751(18) 0.0416(8) Uani 1 1 d . . .
H63B H 0.6537(19) 0.1933(15) 0.0610(14) 0.050 Uiso 1 1 d . . .
C64B C 0.6236(2) 0.21414(18) 0.15990(18) 0.0449(8) Uani 1 1 d . . .
H64B H 0.682(2) 0.2145(16) 0.1895(14) 0.054 Uiso 1 1 d . . .
C65B C 0.55249(19) 0.22635(16) 0.19367(15) 0.0352(7) Uani 1 1 d . . .
H65B H 0.5606(17) 0.2343(14) 0.2470(13) 0.042 Uiso 1 1 d . . .
C1 C 0.7534(2) 0.53702(16) 0.16626(14) 0.0360(6) Uani 1 1 d . . .
C2 C 0.8531(2) 0.57941(17) 0.20854(14) 0.0342(7) Uani 1 1 d . . .
H2 H 0.8701(18) 0.5554(15) 0.2422(13) 0.041 Uiso 1 1 d . . .
C3 C 0.9168(2) 0.65356(17) 0.20045(14) 0.0329(6) Uani 1 1 d . . .
H3 H 0.9871(18) 0.6823(14) 0.2295(12) 0.039 Uiso 1 1 d . . .
C4 C 0.8840(2) 0.69024(16) 0.14997(13) 0.0328(6) Uani 1 1 d . . .
C5 C 0.7845(2) 0.64902(19) 0.10823(14) 0.0393(7) Uani 1 1 d . . .
H5 H 0.7659(19) 0.6728(15) 0.0764(14) 0.047 Uiso 1 1 d . . .
C6 C 0.7203(2) 0.57378(19) 0.11607(15) 0.0396(7) Uani 1 1 d . . .
H6 H 0.6525(19) 0.5465(15) 0.0873(13) 0.047 Uiso 1 1 d . . .
C7 C 0.6859(3) 0.4557(2) 0.1752(2) 0.0526(9) Uani 1 1 d . . .
H7C H 0.620(2) 0.4312(18) 0.1482(15) 0.063 Uiso 1 1 d . . .
H7D H 0.667(2) 0.4585(17) 0.2175(16) 0.063 Uiso 1 1 d . . .
H7E H 0.705(2) 0.4163(18) 0.1663(16) 0.063 Uiso 1 1 d . . .
C8 C 0.9547(3) 0.77170(19) 0.14114(17) 0.0435(8) Uani 1 1 d . . .
H8C H 1.011(2) 0.7672(15) 0.1227(14) 0.052 Uiso 1 1 d . . .
H8D H 0.993(2) 0.8081(17) 0.1837(14) 0.052 Uiso 1 1 d . . .
H8E H 0.918(2) 0.7880(16) 0.1072(14) 0.052 Uiso 1 1 d . . .
C9 C 0.6021(2) 0.76674(16) 0.41446(13) 0.0333(6) Uani 1 1 d . . .
C10 C 0.6507(2) 0.71510(16) 0.42777(14) 0.0332(6) Uani 1 1 d . . .
H10 H 0.6098(17) 0.6567(15) 0.4129(12) 0.040 Uiso 1 1 d . . .
C11 C 0.7542(2) 0.74709(19) 0.45908(15) 0.0395(7) Uani 1 1 d . . .
H11 H 0.7824(19) 0.7069(15) 0.4655(13) 0.047 Uiso 1 1 d . . .
C12 C 0.8125(2) 0.83042(19) 0.47786(14) 0.0389(7) Uani 1 1 d . . .
C13 C 0.7642(2) 0.88240(17) 0.46528(14) 0.0406(8) Uani 1 1 d . . .
H13 H 0.8039(18) 0.9401(16) 0.4783(13) 0.049 Uiso 1 1 d . . .
C14 C 0.6605(2) 0.85106(17) 0.43440(14) 0.0394(7) Uani 1 1 d . . .
H14 H 0.6273(18) 0.8867(15) 0.4267(13) 0.047 Uiso 1 1 d . . .
C15 C 0.4899(2) 0.7320(2) 0.37957(18) 0.0534(9) Uani 1 1 d . . .
H15A H 0.454(2) 0.7421(18) 0.4074(16) 0.064 Uiso 1 1 d . . .
H15B H 0.462(2) 0.6705(18) 0.3691(15) 0.064 Uiso 1 1 d . . .
H15C H 0.473(2) 0.7490(17) 0.3389(15) 0.064 Uiso 1 1 d . . .
C16 C 0.9255(3) 0.8646(3) 0.5123(2) 0.0631(11) Uani 1 1 d . . .
H16A H 0.948(2) 0.8314(19) 0.5352(17) 0.076 Uiso 1 1 d . . .
H16B H 0.945(2) 0.9211(19) 0.5386(17) 0.076 Uiso 1 1 d . . .
H16C H 0.961(2) 0.8907(19) 0.4807(17) 0.076 Uiso 1 1 d . . .
C17 C 0.5749(2) 1.0592(2) 0.4830(3) 0.0607(11) Uani 1 1 d . . .
H17 H 0.626(2) 1.1059(18) 0.4739(16) 0.073 Uiso 1 1 d . . .
C18 C 0.5092(3) 0.9890(2) 0.4285(2) 0.0591(10) Uani 1 1 d . . .
C19 C 0.4334(2) 0.9298(2) 0.4486(2) 0.0559(9) Uani 1 1 d . . .
H19 H 0.394(2) 0.8784(18) 0.4094(15) 0.067 Uiso 1 1 d . . .
C20 C 0.5187(4) 0.9783(3) 0.3539(3) 0.0906(16) Uani 1 1 d . . .
H20A H 0.493(3) 1.004(2) 0.331(2) 0.109 Uiso 1 1 d . . .
H20B H 0.482(3) 0.919(2) 0.326(2) 0.109 Uiso 1 1 d . . .
H20C H 0.584(3) 0.987(2) 0.348(2) 0.109 Uiso 1 1 d . . .
C21 C 0.4194(2) 0.99170(19) 0.0297(3) 0.0634(11) Uani 1 1 d . . .
H21 H 0.365(2) 0.9908(17) 0.0552(16) 0.076 Uiso 1 1 d . . .
C22 C 0.5073(2) 0.99008(18) 0.0702(2) 0.0638(10) Uani 1 1 d . . .
C23 C 0.5871(2) 0.9993(2) 0.0392(3) 0.0681(11) Uani 1 1 d . . .
H23 H 0.653(2) 1.0038(18) 0.0734(16) 0.082 Uiso 1 1 d . . .
C24 C 0.5174(3) 0.9815(3) 0.1466(3) 0.0866(14) Uani 1 1 d . . .
H24A H 0.483(3) 0.927(2) 0.144(2) 0.104 Uiso 1 1 d . . .
H24B H 0.497(3) 1.022(2) 0.1780(19) 0.104 Uiso 1 1 d . . .
H24C H 0.598(3) 0.999(2) 0.1771(18) 0.104 Uiso 1 1 d . . .


_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1A N22A 1.9366(17) . ?
Ga1A N21A 1.9380(18) . ?
Ga1A N24A 1.9430(17) . ?
Ga1A N23A 1.9441(17) . ?
Ga1A N60A 2.0370(17) . ?
C1A N21A 1.369(3) . ?
C1A C2A 1.408(3) . ?
C1A C19A 1.431(3) . ?
C2A C3A 1.378(3) . ?
C2A H2A 0.97(2) . ?
C3A C4A 1.429(3) . ?
C3A H3A 0.96(2) . ?
C4A N21A 1.370(3) . ?
C4A C5A 1.400(3) . ?
C5A C6A 1.405(3) . ?
C5A C30A 1.502(3) . ?
C6A N22A 1.391(3) . ?
C6A C7A 1.419(3) . ?
C7A C8A 1.344(3) . ?
C7A H7A 0.85(2) . ?
C8A C9A 1.440(3) . ?
C8A H8A 0.93(2) . ?
C9A N22A 1.381(3) . ?
C9A C10A 1.394(3) . ?
C10A C11A 1.416(3) . ?
C10A C40A 1.493(3) . ?
C11A N23A 1.377(3) . ?
C11A C12A 1.430(3) . ?
C12A C13A 1.354(3) . ?
C12A H12A 0.89(2) . ?
C13A C14A 1.424(3) . ?
C13A H13A 0.99(2) . ?
C14A N23A 1.396(2) . ?
C14A C15A 1.405(3) . ?
C15A C16A 1.410(3) . ?
C15A C50A 1.503(3) . ?
C16A N24A 1.370(3) . ?
C16A C17A 1.429(3) . ?
C17A C18A 1.374(3) . ?
C17A H17A 0.94(2) . ?
C18A C19A 1.414(3) . ?
C18A H18A 0.93(2) . ?
C19A N24A 1.372(3) . ?
C30A C35A 1.376(3) . ?
C30A C31A 1.388(3) . ?
C31A F31A 1.346(2) . ?
C31A C32A 1.383(3) . ?
C32A F32A 1.343(2) . ?
C32A C33A 1.369(3) . ?
C33A F33A 1.341(2) . ?
C33A C34A 1.372(3) . ?
C34A F34A 1.338(2) . ?
C34A C35A 1.382(3) . ?
C35A F35A 1.348(2) . ?
C40A C41A 1.382(3) . ?
C40A C45A 1.390(3) . ?
C41A F41A 1.353(2) . ?
C41A C42A 1.375(3) . ?
C42A F42A 1.349(2) . ?
C42A C43A 1.374(3) . ?
C43A F43A 1.337(3) . ?
C43A C44A 1.370(3) . ?
C44A F44A 1.353(2) . ?
C44A C45A 1.374(3) . ?
C45A F45A 1.347(2) . ?
C50A C51A 1.383(3) . ?
C50A C55A 1.388(3) . ?
C51A F51A 1.345(2) . ?
C51A C52A 1.383(3) . ?
C52A F52A 1.339(2) . ?
C52A C53A 1.376(3) . ?
C53A F53A 1.350(2) . ?
C53A C54A 1.368(3) . ?
C54A F54A 1.343(2) . ?
C54A C55A 1.379(3) . ?
C55A F55A 1.340(2) . ?
N60A C65A 1.345(3) . ?
N60A C61A 1.351(3) . ?
C61A C62A 1.380(3) . ?
C61A H61A 0.96(2) . ?
C62A C63A 1.386(3) . ?
C62A H62A 0.95(2) . ?
C63A C64A 1.371(3) . ?
C63A H63A 0.97(2) . ?
C64A C65A 1.383(3) . ?
C64A H64A 0.91(2) . ?
C65A H65A 0.91(2) . ?
Ga1B N23B 1.9334(17) . ?
Ga1B N21B 1.9437(17) . ?
Ga1B N22B 1.9439(17) . ?
Ga1B N24B 1.9555(17) . ?
Ga1B N60B 2.0339(18) . ?
C1B N21B 1.370(3) . ?
C1B C2B 1.415(3) . ?
C1B C19B 1.428(3) . ?
C2B C3B 1.381(3) . ?
C2B H2B 0.98(2) . ?
C3B C4B 1.421(3) . ?
C3B H3B 0.92(2) . ?
C4B N21B 1.369(2) . ?
C4B C5B 1.412(3) . ?
C5B C6B 1.396(3) . ?
C5B C30B 1.497(3) . ?
C6B N22B 1.402(2) . ?
C6B C7B 1.437(3) . ?
C7B C8B 1.354(3) . ?
C7B H7B 0.96(2) . ?
C8B C9B 1.428(3) . ?
C8B H8B 0.98(2) . ?
C9B N22B 1.379(3) . ?
C9B C10B 1.401(3) . ?
C10B C11B 1.410(3) . ?
C10B C40B 1.490(3) . ?
C11B N23B 1.382(3) . ?
C11B C12B 1.432(3) . ?
C12B C13B 1.359(3) . ?
C12B H12B 0.96(2) . ?
C13B C14B 1.426(3) . ?
C13B H13B 0.94(2) . ?
C14B N23B 1.400(2) . ?
C14B C15B 1.404(3) . ?
C15B C16B 1.397(3) . ?
C15B C50B 1.500(3) . ?
C16B N24B 1.375(2) . ?
C16B C17B 1.444(3) . ?
C17B C18B 1.375(3) . ?
C17B H17B 0.94(2) . ?
C18B C19B 1.418(3) . ?
C18B H18B 0.88(2) . ?
C19B N24B 1.366(3) . ?
C30B C31B 1.378(3) . ?
C30B C35B 1.384(3) . ?
C31B F31B 1.349(3) . ?
C31B C32B 1.384(3) . ?
C32B F32B 1.331(3) . ?
C32B C33B 1.376(4) . ?
C33B F33B 1.346(2) . ?
C33B C34B 1.359(4) . ?
C34B F34B 1.346(3) . ?
C34B C35B 1.379(3) . ?
C35B F35B 1.338(3) . ?
C40B C45B 1.379(3) . ?
C40B C41B 1.390(3) . ?
C41B F41B 1.344(2) . ?
C41B C42B 1.371(3) . ?
C42B F42B 1.350(2) . ?
C42B C43B 1.377(3) . ?
C43B F43B 1.336(2) . ?
C43B C44B 1.384(3) . ?
C44B F44B 1.344(2) . ?
C44B C45B 1.371(3) . ?
C45B F45B 1.351(2) . ?
C50B C51B 1.377(3) . ?
C50B C55B 1.382(3) . ?
C51B F51B 1.350(3) . ?
C51B C52B 1.382(3) . ?
C52B F52B 1.345(3) . ?
C52B C53B 1.374(3) . ?
C53B F53B 1.347(2) . ?
C53B C54B 1.364(3) . ?
C54B F54B 1.342(3) . ?
C54B C55B 1.390(3) . ?
C55B F55B 1.339(2) . ?
N60B C61B 1.343(3) . ?
N60B C65B 1.351(3) . ?
C61B C62B 1.381(3) . ?
C61B H61B 1.04(2) . ?
C62B C63B 1.376(4) . ?
C62B H62B 0.95(2) . ?
C63B C64B 1.369(4) . ?
C63B H63B 0.99(3) . ?
C64B C65B 1.390(4) . ?
C64B H64B 0.95(2) . ?
C65B H65B 1.01(2) . ?
C1 C6 1.385(4) . ?
C1 C2 1.392(4) . ?
C1 C7 1.492(4) . ?
C2 C3 1.371(4) . ?
C2 H2 0.89(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.98(2) . ?
C4 C5 1.386(4) . ?
C4 C8 1.509(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.87(2) . ?
C6 H6 0.95(2) . ?
C7 H7C 0.91(3) . ?
C7 H7D 0.92(3) . ?
C7 H7E 0.86(3) . ?
C8 H8C 0.98(3) . ?
C8 H8D 0.90(3) . ?
C8 H8E 0.94(3) . ?
C9 C14 1.380(3) . ?
C9 C10 1.387(3) . ?
C9 C15 1.503(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.96(2) . ?
C11 C12 1.366(4) . ?
C11 H11 0.97(2) . ?
C12 C13 1.386(4) . ?
C12 C16 1.512(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.94(2) . ?
C14 H14 0.95(2) . ?
C15 H15A 0.87(3) . ?
C15 H15B 0.99(3) . ?
C15 H15C 0.92(3) . ?
C16 H16A 0.92(3) . ?
C16 H16B 0.97(3) . ?
C16 H16C 0.95(3) . ?
C17 C19 1.356(5) 2_676 ?
C17 C18 1.395(5) . ?
C17 H17 0.97(3) . ?
C18 C19 1.395(4) . ?
C18 C20 1.481(6) . ?
C19 C17 1.356(5) 2_676 ?
C19 H19 0.99(3) . ?
C20 H20A 0.83(3) . ?
C20 H20B 1.01(4) . ?
C20 H20C 0.93(4) . ?
C21 C23 1.378(5) 2_675 ?
C21 C22 1.398(4) . ?
C21 H21 1.01(3) . ?
C22 C23 1.379(4) . ?
C22 C24 1.518(6) . ?
C23 C21 1.378(5) 2_675 ?
C23 H23 1.04(3) . ?
C24 H24A 0.91(3) . ?
C24 H24B 1.03(3) . ?
C24 H24C 1.12(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22A Ga1A N21A 88.34(7) . . ?
N22A Ga1A N24A 154.13(7) . . ?
N21A Ga1A N24A 79.65(7) . . ?
N22A Ga1A N23A 93.51(7) . . ?
N21A Ga1A N23A 154.92(7) . . ?
N24A Ga1A N23A 88.21(7) . . ?
N22A Ga1A N60A 99.08(7) . . ?
N21A Ga1A N60A 109.83(7) . . ?
N24A Ga1A N60A 106.51(7) . . ?
N23A Ga1A N60A 94.59(7) . . ?
N21A C1A C2A 108.71(18) . . ?
N21A C1A C19A 112.51(19) . . ?
C2A C1A C19A 138.6(2) . . ?
C3A C2A C1A 107.1(2) . . ?
C3A C2A H2A 128.0(13) . . ?
C1A C2A H2A 124.9(13) . . ?
C2A C3A C4A 108.0(2) . . ?
C2A C3A H3A 126.2(13) . . ?
C4A C3A H3A 125.3(13) . . ?
N21A C4A C5A 119.0(2) . . ?
N21A C4A C3A 107.1(2) . . ?
C5A C4A C3A 133.6(2) . . ?
C4A C5A C6A 124.6(2) . . ?
C4A C5A C30A 119.2(2) . . ?
C6A C5A C30A 116.2(2) . . ?
N22A C6A C5A 125.2(2) . . ?
N22A C6A C7A 107.33(19) . . ?
C5A C6A C7A 127.4(2) . . ?
C8A C7A C6A 109.1(2) . . ?
C8A C7A H7A 127.1(16) . . ?
C6A C7A H7A 123.7(16) . . ?
C7A C8A C9A 107.8(2) . . ?
C7A C8A H8A 129.2(13) . . ?
C9A C8A H8A 123.0(13) . . ?
N22A C9A C10A 124.26(19) . . ?
N22A C9A C8A 107.39(19) . . ?
C10A C9A C8A 128.3(2) . . ?
C9A C10A C11A 125.7(2) . . ?
C9A C10A C40A 116.72(18) . . ?
C11A C10A C40A 117.52(19) . . ?
N23A C11A C10A 123.42(19) . . ?
N23A C11A C12A 108.46(18) . . ?
C10A C11A C12A 128.1(2) . . ?
C13A C12A C11A 107.4(2) . . ?
C13A C12A H12A 125.9(14) . . ?
C11A C12A H12A 126.7(14) . . ?
C12A C13A C14A 108.9(2) . . ?
C12A C13A H13A 125.1(12) . . ?
C14A C13A H13A 125.9(12) . . ?
N23A C14A C15A 125.1(2) . . ?
N23A C14A C13A 107.33(19) . . ?
C15A C14A C13A 127.6(2) . . ?
C14A C15A C16A 124.23(19) . . ?
C14A C15A C50A 117.44(19) . . ?
C16A C15A C50A 118.30(19) . . ?
N24A C16A C15A 119.28(19) . . ?
N24A C16A C17A 106.80(19) . . ?
C15A C16A C17A 133.8(2) . . ?
C18A C17A C16A 108.2(2) . . ?
C18A C17A H17A 128.1(14) . . ?
C16A C17A H17A 123.7(14) . . ?
C17A C18A C19A 107.4(2) . . ?
C17A C18A H18A 127.7(13) . . ?
C19A C18A H18A 124.9(13) . . ?
N24A C19A C18A 107.98(19) . . ?
N24A C19A C1A 112.73(19) . . ?
C18A C19A C1A 139.0(2) . . ?
C1A N21A C4A 109.13(18) . . ?
C1A N21A Ga1A 117.45(14) . . ?
C4A N21A Ga1A 133.42(15) . . ?
C9A N22A C6A 108.39(17) . . ?
C9A N22A Ga1A 123.66(14) . . ?
C6A N22A Ga1A 126.48(15) . . ?
C11A N23A C14A 107.93(17) . . ?
C11A N23A Ga1A 122.96(14) . . ?
C14A N23A Ga1A 125.82(14) . . ?
C16A N24A C19A 109.67(18) . . ?
C16A N24A Ga1A 133.31(15) . . ?
C19A N24A Ga1A 117.02(14) . . ?
C35A C30A C31A 115.91(19) . . ?
C35A C30A C5A 122.9(2) . . ?
C31A C30A C5A 121.14(19) . . ?
F31A C31A C32A 117.6(2) . . ?
F31A C31A C30A 119.67(19) . . ?
C32A C31A C30A 122.7(2) . . ?
F32A C32A C33A 120.2(2) . . ?
F32A C32A C31A 120.5(2) . . ?
C33A C32A C31A 119.3(2) . . ?
F33A C33A C32A 120.4(2) . . ?
F33A C33A C34A 119.9(2) . . ?
C32A C33A C34A 119.6(2) . . ?
F34A C34A C33A 120.04(19) . . ?
F34A C34A C35A 120.0(2) . . ?
C33A C34A C35A 119.9(2) . . ?
F35A C35A C30A 119.78(19) . . ?
F35A C35A C34A 117.8(2) . . ?
C30A C35A C34A 122.4(2) . . ?
C41A C40A C45A 115.8(2) . . ?
C41A C40A C10A 122.1(2) . . ?
C45A C40A C10A 122.1(2) . . ?
F41A C41A C42A 117.9(2) . . ?
F41A C41A C40A 119.4(2) . . ?
C42A C41A C40A 122.7(2) . . ?
F42A C42A C43A 119.8(2) . . ?
F42A C42A C41A 120.4(2) . . ?
C43A C42A C41A 119.9(2) . . ?
F43A C43A C44A 120.5(2) . . ?
F43A C43A C42A 120.3(2) . . ?
C44A C43A C42A 119.2(2) . . ?
F44A C44A C43A 119.6(2) . . ?
F44A C44A C45A 120.2(2) . . ?
C43A C44A C45A 120.2(2) . . ?
F45A C45A C44A 118.1(2) . . ?
F45A C45A C40A 119.6(2) . . ?
C44A C45A C40A 122.3(2) . . ?
C51A C50A C55A 116.49(19) . . ?
C51A C50A C15A 121.0(2) . . ?
C55A C50A C15A 122.53(19) . . ?
F51A C51A C50A 120.12(19) . . ?
F51A C51A C52A 117.30(19) . . ?
C50A C51A C52A 122.6(2) . . ?
F52A C52A C53A 120.21(19) . . ?
F52A C52A C51A 121.0(2) . . ?
C53A C52A C51A 118.8(2) . . ?
F53A C53A C54A 119.9(2) . . ?
F53A C53A C52A 119.5(2) . . ?
C54A C53A C52A 120.5(2) . . ?
F54A C54A C53A 119.79(19) . . ?
F54A C54A C55A 120.6(2) . . ?
C53A C54A C55A 119.6(2) . . ?
F55A C55A C54A 117.56(19) . . ?
F55A C55A C50A 120.42(18) . . ?
C54A C55A C50A 122.0(2) . . ?
C65A N60A C61A 118.36(19) . . ?
C65A N60A Ga1A 121.75(14) . . ?
C61A N60A Ga1A 117.78(14) . . ?
N60A C61A C62A 122.1(2) . . ?
N60A C61A H61A 118.3(13) . . ?
C62A C61A H61A 119.5(13) . . ?
C61A C62A C63A 118.9(2) . . ?
C61A C62A H62A 122.6(13) . . ?
C63A C62A H62A 118.5(13) . . ?
C64A C63A C62A 119.2(2) . . ?
C64A C63A H63A 119.5(13) . . ?
C62A C63A H63A 121.2(13) . . ?
C63A C64A C65A 119.3(2) . . ?
C63A C64A H64A 121.9(14) . . ?
C65A C64A H64A 118.8(14) . . ?
N60A C65A C64A 122.1(2) . . ?
N60A C65A H65A 114.4(13) . . ?
C64A C65A H65A 123.5(13) . . ?
N23B Ga1B N21B 153.69(7) . . ?
N23B Ga1B N22B 93.46(7) . . ?
N21B Ga1B N22B 88.65(7) . . ?
N23B Ga1B N24B 88.52(7) . . ?
N21B Ga1B N24B 79.21(7) . . ?
N22B Ga1B N24B 155.58(7) . . ?
N23B Ga1B N60B 101.05(7) . . ?
N21B Ga1B N60B 104.30(7) . . ?
N22B Ga1B N60B 100.84(7) . . ?
N24B Ga1B N60B 102.66(7) . . ?
N21B C1B C2B 108.91(18) . . ?
N21B C1B C19B 112.42(19) . . ?
C2B C1B C19B 138.4(2) . . ?
C3B C2B C1B 106.5(2) . . ?
C3B C2B H2B 125.1(12) . . ?
C1B C2B H2B 128.4(12) . . ?
C2B C3B C4B 108.1(2) . . ?
C2B C3B H3B 127.1(13) . . ?
C4B C3B H3B 124.7(13) . . ?
N21B C4B C5B 119.60(19) . . ?
N21B C4B C3B 107.62(19) . . ?
C5B C4B C3B 132.23(19) . . ?
C6B C5B C4B 124.32(19) . . ?
C6B C5B C30B 118.15(19) . . ?
C4B C5B C30B 117.41(19) . . ?
C5B C6B N22B 125.45(19) . . ?
C5B C6B C7B 127.30(19) . . ?
N22B C6B C7B 107.07(19) . . ?
C8B C7B C6B 108.65(19) . . ?
C8B C7B H7B 129.8(13) . . ?
C6B C7B H7B 121.5(13) . . ?
C7B C8B C9B 107.7(2) . . ?
C7B C8B H8B 127.6(12) . . ?
C9B C8B H8B 124.7(12) . . ?
N22B C9B C10B 123.42(19) . . ?
N22B C9B C8B 108.77(19) . . ?
C10B C9B C8B 127.8(2) . . ?
C9B C10B C11B 125.9(2) . . ?
C9B C10B C40B 118.02(19) . . ?
C11B C10B C40B 115.86(19) . . ?
N23B C11B C10B 123.86(19) . . ?
N23B C11B C12B 108.98(18) . . ?
C10B C11B C12B 127.0(2) . . ?
C13B C12B C11B 107.2(2) . . ?
C13B C12B H12B 131.4(13) . . ?
C11B C12B H12B 121.3(13) . . ?
C12B C13B C14B 108.67(19) . . ?
C12B C13B H13B 124.8(13) . . ?
C14B C13B H13B 126.5(13) . . ?
N23B C14B C15B 124.85(19) . . ?
N23B C14B C13B 107.83(18) . . ?
C15B C14B C13B 127.24(19) . . ?
C16B C15B C14B 124.06(19) . . ?
C16B C15B C50B 119.16(19) . . ?
C14B C15B C50B 116.64(19) . . ?
N24B C16B C15B 120.58(19) . . ?
N24B C16B C17B 107.02(19) . . ?
C15B C16B C17B 131.8(2) . . ?
C18B C17B C16B 107.7(2) . . ?
C18B C17B H17B 129.1(13) . . ?
C16B C17B H17B 123.1(13) . . ?
C17B C18B C19B 107.2(2) . . ?
C17B C18B H18B 127.0(14) . . ?
C19B C18B H18B 125.6(14) . . ?
N24B C19B C18B 108.82(19) . . ?
N24B C19B C1B 113.07(19) . . ?
C18B C19B C1B 137.5(2) . . ?
C4B N21B C1B 108.73(17) . . ?
C4B N21B Ga1B 133.24(15) . . ?
C1B N21B Ga1B 117.89(13) . . ?
C9B N22B C6B 107.81(17) . . ?
C9B N22B Ga1B 125.48(14) . . ?
C6B N22B Ga1B 126.56(14) . . ?
C11B N23B C14B 107.26(17) . . ?
C11B N23B Ga1B 124.70(14) . . ?
C14B N23B Ga1B 127.53(14) . . ?
C19B N24B C16B 109.14(17) . . ?
C19B N24B Ga1B 117.31(13) . . ?
C16B N24B Ga1B 132.50(15) . . ?
C31B C30B C35B 116.4(2) . . ?
C31B C30B C5B 121.6(2) . . ?
C35B C30B C5B 122.1(2) . . ?
F31B C31B C30B 119.8(2) . . ?
F31B C31B C32B 117.6(2) . . ?
C30B C31B C32B 122.6(2) . . ?
F32B C32B C33B 120.8(2) . . ?
F32B C32B C31B 120.6(3) . . ?
C33B C32B C31B 118.6(2) . . ?
F33B C33B C34B 120.0(3) . . ?
F33B C33B C32B 119.3(3) . . ?
C34B C33B C32B 120.7(2) . . ?
F34B C34B C33B 120.4(2) . . ?
F34B C34B C35B 120.2(2) . . ?
C33B C34B C35B 119.4(2) . . ?
F35B C35B C34B 117.9(2) . . ?
F35B C35B C30B 119.8(2) . . ?
C34B C35B C30B 122.3(2) . . ?
C45B C40B C41B 115.8(2) . . ?
C45B C40B C10B 122.21(19) . . ?
C41B C40B C10B 121.9(2) . . ?
F41B C41B C42B 118.34(19) . . ?
F41B C41B C40B 119.15(19) . . ?
C42B C41B C40B 122.5(2) . . ?
F42B C42B C41B 120.7(2) . . ?
F42B C42B C43B 119.4(2) . . ?
C41B C42B C43B 119.9(2) . . ?
F43B C43B C42B 120.37(19) . . ?
F43B C43B C44B 120.4(2) . . ?
C42B C43B C44B 119.2(2) . . ?
F44B C44B C45B 120.8(2) . . ?
F44B C44B C43B 119.8(2) . . ?
C45B C44B C43B 119.4(2) . . ?
F45B C45B C44B 117.7(2) . . ?
F45B C45B C40B 119.16(19) . . ?
C44B C45B C40B 123.1(2) . . ?
C51B C50B C55B 116.6(2) . . ?
C51B C50B C15B 121.1(2) . . ?
C55B C50B C15B 122.4(2) . . ?
F51B C51B C50B 119.61(19) . . ?
F51B C51B C52B 117.8(2) . . ?
C50B C51B C52B 122.6(2) . . ?
F52B C52B C53B 120.1(2) . . ?
F52B C52B C51B 120.8(2) . . ?
C53B C52B C51B 119.1(2) . . ?
F53B C53B C54B 119.7(2) . . ?
F53B C53B C52B 119.9(2) . . ?
C54B C53B C52B 120.4(2) . . ?
F54B C54B C53B 120.4(2) . . ?
F54B C54B C55B 120.2(2) . . ?
C53B C54B C55B 119.4(2) . . ?
F55B C55B C50B 120.2(2) . . ?
F55B C55B C54B 117.9(2) . . ?
C50B C55B C54B 122.0(2) . . ?
C61B N60B C65B 118.2(2) . . ?
C61B N60B Ga1B 121.38(17) . . ?
C65B N60B Ga1B 120.35(17) . . ?
N60B C61B C62B 121.9(3) . . ?
N60B C61B H61B 115.9(13) . . ?
C62B C61B H61B 122.2(13) . . ?
C63B C62B C61B 119.7(3) . . ?
C63B C62B H62B 121.6(16) . . ?
C61B C62B H62B 118.7(16) . . ?
C64B C63B C62B 119.1(3) . . ?
C64B C63B H63B 121.2(15) . . ?
C62B C63B H63B 119.6(15) . . ?
C63B C64B C65B 118.9(3) . . ?
C63B C64B H64B 124.2(17) . . ?
C65B C64B H64B 116.8(17) . . ?
N60B C65B C64B 122.2(3) . . ?
N60B C65B H65B 114.6(14) . . ?
C64B C65B H65B 123.2(14) . . ?
C6 C1 C2 117.1(3) . . ?
C6 C1 C7 121.9(3) . . ?
C2 C1 C7 121.1(3) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 123.8(16) . . ?
C1 C2 H2 114.2(16) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 121.5(14) . . ?
C4 C3 H3 117.4(14) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C8 121.8(3) . . ?
C3 C4 C8 120.8(2) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 122.6(17) . . ?
C4 C5 H5 115.8(17) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 118.4(15) . . ?
C5 C6 H6 120.6(15) . . ?
C1 C7 H7C 118.5(19) . . ?
C1 C7 H7D 114.8(18) . . ?
H7C C7 H7D 92(2) . . ?
C1 C7 H7E 116(2) . . ?
H7C C7 H7E 101(3) . . ?
H7D C7 H7E 111(3) . . ?
C4 C8 H8C 112.5(15) . . ?
C4 C8 H8D 112.3(18) . . ?
H8C C8 H8D 97(2) . . ?
C4 C8 H8E 108.1(16) . . ?
H8C C8 H8E 107(2) . . ?
H8D C8 H8E 120(2) . . ?
C14 C9 C10 117.6(2) . . ?
C14 C9 C15 121.3(3) . . ?
C10 C9 C15 121.1(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 122.0(14) . . ?
C9 C10 H10 116.9(14) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 122.6(16) . . ?
C10 C11 H11 115.9(16) . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C16 121.0(3) . . ?
C13 C12 C16 121.3(3) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 120.5(15) . . ?
C12 C13 H13 118.3(15) . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 117.9(16) . . ?
C13 C14 H14 121.2(16) . . ?
C9 C15 H15A 115(2) . . ?
C9 C15 H15B 108.7(17) . . ?
H15A C15 H15B 100(2) . . ?
C9 C15 H15C 114.4(18) . . ?
H15A C15 H15C 107(3) . . ?
H15B C15 H15C 111(2) . . ?
C12 C16 H16A 116(2) . . ?
C12 C16 H16B 106(2) . . ?
H16A C16 H16B 118(3) . . ?
C12 C16 H16C 108.8(18) . . ?
H16A C16 H16C 120(3) . . ?
H16B C16 H16C 83(2) . . ?
C19 C17 C18 122.8(3) 2_676 . ?
C19 C17 H17 114.7(19) 2_676 . ?
C18 C17 H17 122.3(19) . . ?
C19 C18 C17 115.8(4) . . ?
C19 C18 C20 122.1(4) . . ?
C17 C18 C20 122.1(4) . . ?
C17 C19 C18 121.4(4) 2_676 . ?
C17 C19 H19 125.5(17) 2_676 . ?
C18 C19 H19 112.7(18) . . ?
C18 C20 H20A 113(3) . . ?
C18 C20 H20B 112(2) . . ?
H20A C20 H20B 105(4) . . ?
C18 C20 H20C 116(2) . . ?
H20A C20 H20C 111(4) . . ?
H20B C20 H20C 99(3) . . ?
C23 C21 C22 120.7(3) 2_675 . ?
C23 C21 H21 122.9(17) 2_675 . ?
C22 C21 H21 116.3(18) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C24 120.4(4) . . ?
C21 C22 C24 121.9(4) . . ?
C21 C23 C22 121.7(4) 2_675 . ?
C21 C23 H23 123.6(17) 2_675 . ?
C22 C23 H23 114.6(18) . . ?
C22 C24 H24A 107(2) . . ?
C22 C24 H24B 113(2) . . ?
H24A C24 H24B 116(3) . . ?
C22 C24 H24C 113.5(18) . . ?
H24A C24 H24C 106(3) . . ?
H24B C24 H24C 102(3) . . ?


