####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KEWJUR
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1195636'
_database_code_CSD               KEWJUR
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0108270190004346 1990
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2020-03-30 downloaded from the CCDC.
;
_database_code_NBS               596592
_chemical_formula_moiety         'C36 H44 Cu1 N4'
_chemical_name_systematic        
(3,5,7,13,15,17-Hexamethyl-2,8,12,18-tetramethylporphinato-N,N',N'',N''')-copper(ii)
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.281
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_gt          0.0363
_diffrn_radiation_probe          x-ray
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 x,-y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   27.423(4)
_cell_length_b                   14.147(3)
_cell_length_c                   16.718(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.60(1)
_cell_angle_gamma                90
_cell_volume                     6182.21
_exptl_crystal_colour            purple
_cell_formula_units_Z            8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.47456(1) 0.30208(2) 0.02606(1)
N1 N 0.5292(1) 0.2049(1) 0.0509(1)
N2 N 0.5191(1) 0.3779(1) 0.1178(1)
N3 N 0.4206(1) 0.4001(1) -0.0012(1)
N4 N 0.4315(1) 0.2294(1) -0.0702(1)
C1 C 0.5333(1) 0.1356(2) -0.0042(1)
C2 C 0.5792(1) 0.0814(2) 0.0311(2)
C3 C 0.6022(1) 0.1157(2) 0.1092(1)
C4 C 0.5707(1) 0.1944(2) 0.1218(1)
C5 C 0.5810(1) 0.2573(2) 0.1903(1)
C6 C 0.5609(1) 0.3491(2) 0.1832(1)
C7 C 0.5816(1) 0.4308(2) 0.2363(1)
C8 C 0.5535(1) 0.5070(2) 0.1998(1)
C9 C 0.5131(1) 0.4729(2) 0.1279(1)
C10 C 0.4722(1) 0.5261(1) 0.0818(1)
C11 C 0.4279(1) 0.4919(1) 0.0249(1)
C12 C 0.3813(1) 0.5445(2) -0.0080(1)
C13 C 0.3446(1) 0.4836(2) -0.0496(1)
C14 C 0.3697(1) 0.3916(2) -0.0473(1)
C15 C 0.3491(1) 0.3092(2) -0.0922(1)
C16 C 0.3802(1) 0.2402(2) -0.1132(1)
C17 C 0.3669(1) 0.1770(2) -0.1854(1)
C18 C 0.4106(1) 0.1318(2) -0.1855(1)
C19 C 0.4499(1) 0.1608(2) -0.1111(1)
C20 C 0.4975(1) 0.1188(2) -0.0808(1)
C21 C 0.5962(1) 0.0021(2) -0.0140(2)
C22 C 0.6550(1) 0.0833(2) 0.1601(2)
C23 C 0.6964(1) 0.1495(3) 0.1541(2)
C24 C 0.6129(1) 0.2222(2) 0.2760(2)
C25 C 0.5817(1) 0.2152(2) 0.3360(2)
C26 C 0.6295(1) 0.4411(2) 0.3097(1)
C27 C 0.6767(1) 0.4522(2) 0.2812(2)
C28 C 0.5617(1) 0.6078(2) 0.2257(2)
C29 C 0.3765(1) 0.6493(2) 0.0045(2)
C30 C 0.2900(1) 0.5134(2) -0.0931(2)
C31 C 0.2563(1) 0.5149(2) -0.0355(2)
C32 C 0.2917(1) 0.2913(2) -0.1140(2)
C33 C 0.2806(1) 0.2000(2) -0.0765(2)
C34 C 0.3178(1) 0.1693(2) -0.2570(2)
C35 C 0.3159(1) 0.2367(2) -0.3276(2)
C36 C 0.4199(1) 0.0652(2) -0.2490(2)
H1 H 0.474(1) 0.589(1) 0.094(1)
H2 H 0.505(1) 0.072(2) -0.118(1)
H3 H 0.619(2) 0.00032(3) 0.028(3)
H4 H 0.571(1) -0.041(3) -0.032(2)
H5 H 0.610(1) 0.025(2) -0.051(2)
H6 H 0.660(1) 0.015(2) 0.138(2)
H7 H 0.656(1) 0.080(2) 0.212(2)
H8 H 0.696(1) 0.143(2) 0.096(2)
H9 H 0.729(1) 0.113(3) 0.185(2)
H10 H 0.690(1) 0.225(3) 0.178(2)
H11 H 0.627(1) 0.164(2) 0.274(2)
H12 H 0.641(1) 0.255(2) 0.295(2)
H13 H 0.602(1) 0.184(2) 0.381(2)
H14 H 0.571(1) 0.282(3) 0.348(2)
H15 H 0.551(1) 0.172(2) 0.310(2)
H16 H 0.625(1) 0.498(2) 0.341(2)
H17 H 0.631(1) 0.389(2) 0.349(2)
H18 H 0.673(1) 0.506(2) 0.244(2)
H19 H 0.704(1) 0.461(2) 0.325(2)
H20 H 0.683(1) 0.394(2) 0.251(2)
H21 H 0.539(1) 0.647(2) 0.198(2)
H22 H 0.589(1) 0.628(2) 0.218(2)
H23 H 0.571(1) 0.618(2) 0.280(2)
H24 H 0.346(2) 0.680(3) -0.012(3)
H25 H 0.383(2) 0.666(3) 0.052(3)
H26 H 0.389(1) 0.685(2) -0.024(2)
H27 H 0.292(1) 0.571(1) -0.113(1)
H28 H 0.275(1) 0.474(2) -0.141(1)
H29 H 0.253(1) 0.454(2) -0.014(2)
H30 H 0.265(1) 0.556(2) 0.000(2)
H31 H 0.224(1) 0.539(2) -0.069(2)
H32 H 0.277(1) 0.289(2) -0.170(2)
H33 H 0.274(1) 0.344(2) -0.091(2)
H34 H 0.248(1) 0.194(2) -0.085(2)
H35 H 0.298(1) 0.202(2) -0.020(2)
H36 H 0.292(1) 0.148(2) -0.104(2)
H37 H 0.287(1) 0.172(2) -0.237(2)
H38 H 0.317(1) 0.107(2) -0.278(2)
H39 H 0.344(1) 0.227(2) -0.343(2)
H40 H 0.285(1) 0.224(2) -0.380(2)
H41 H 0.315(1) 0.297(2) -0.311(2)
H42 H 0.391(1) 0.055(3) -0.290(2)
H43 H 0.435(1) 0.003(2) -0.219(2)
H44 H 0.438(1) 0.095(2) -0.279(2)

#END
