#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322695
loop_
_publ_author_name
'Todd E. Clement'
'Daniel J. Nurco'
'Kevin M. Smith'
_publ_section_title
;
 Synthesis and Characterization of a Series of Monometallo-, Bimetallo-,
 and Heterobimetallo-1,2-Ethene-Linked Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1150
_journal_page_last               1160
_journal_paper_doi               10.1021/ic970774p
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C74 H88 N8 Cu Ni'
_chemical_formula_sum            'C74 H88 Cu N8 Ni'
_chemical_formula_weight         1211.77
_chemical_name_systematic
; 
cis-1-[Nickel (II) 5-(2,3,7,8,12,13,17,18-octaethylporphyrinyl)]-2-[Copper (II) 
5-(2,3,7,8,12,13,17,18-octaethylporphyrinyl)]ethene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.64(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.169(3)
_cell_length_b                   13.875(2)
_cell_length_c                   22.660(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      5.22
_cell_volume                     6307(4)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens XCIF'
_computing_structure_refinement  'Siemens SHELXTL V. 5.03'
_computing_structure_solution    'Siemens SHELXTL V. 5.03'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       'θ - 2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9203
_diffrn_reflns_theta_max         57.08
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            'brick red'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+9.7021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1235
_refine_ls_wR_factor_obs         0.1201
_reflns_number_observed          7738
_reflns_number_total             8508
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970774p_1.cif
_cod_data_source_block           21xf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+9.7021P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+9.7021P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6306.43(14)
_cod_original_formula_sum        'C74 H88 N8 Cu Ni'
_cod_database_code               4322695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu -0.38639(2) -0.49915(3) -0.01045(2) 0.01514(14) Uani 1 d . .
Ni Ni -0.13035(2) -0.47386(3) 0.00535(2) 0.01351(15) Uani 1 d . .
N1 N -0.30025(11) -0.5664(2) 0.03074(11) 0.0152(5) Uani 1 d . .
C1 C -0.24871(14) -0.5302(2) 0.07911(13) 0.0157(7) Uani 1 d . .
N2 N -0.41874(12) -0.6173(2) -0.06226(11) 0.0158(5) Uani 1 d . .
C2 C -0.19726(14) -0.6018(2) 0.10176(13) 0.0167(7) Uani 1 d . .
C2A C -0.13570(15) -0.5866(2) 0.15753(14) 0.0224(7) Uani 1 d . .
H2A1 H -0.11700(15) -0.5221(2) 0.15452(14) 0.027 Uiso 1 calc R .
H2A2 H -0.10175(15) -0.6352(2) 0.15662(14) 0.027 Uiso 1 calc R .
C2B C -0.1495(2) -0.5943(3) 0.21938(15) 0.0303(8) Uani 1 d . .
H2B1 H -0.1083(3) -0.5822(16) 0.2537(2) 0.046 Uiso 1 calc R .
H2B2 H -0.1659(11) -0.6592(6) 0.2236(5) 0.046 Uiso 1 calc R .
H2B3 H -0.1832(9) -0.5466(11) 0.2206(5) 0.046 Uiso 1 calc R .
N3 N -0.47280(12) -0.4316(2) -0.05142(11) 0.0161(5) Uani 1 d . .
C3 C -0.21736(14) -0.6816(2) 0.06626(14) 0.0172(7) Uani 1 d . .
C3A C -0.18374(15) -0.7788(2) 0.08160(14) 0.0203(7) Uani 1 d . .
H3A1 H -0.18242(15) -0.8099(2) 0.04270(14) 0.024 Uiso 1 calc R .
H3A2 H -0.13720(15) -0.7695(2) 0.10890(14) 0.024 Uiso 1 calc R .
C3B C -0.2194(2) -0.8437(3) 0.1136(2) 0.0441(10) Uani 1 d . .
H3B1 H -0.1928(7) -0.9021(9) 0.1279(11) 0.066 Uiso 1 calc R .
H3B2 H -0.2630(6) -0.8614(16) 0.0843(4) 0.066 Uiso 1 calc R .
H3B3 H -0.2256(12) -0.8100(8) 0.1493(8) 0.066 Uiso 1 calc R .
N4 N -0.35428(12) -0.3808(2) 0.04161(11) 0.0180(6) Uani 1 d . .
C4 C -0.28094(14) -0.6570(2) 0.01954(13) 0.0145(6) Uani 1 d . .
C5 C -0.31658(14) -0.7155(2) -0.03116(14) 0.0160(6) Uani 1 d . .
N5 N -0.09218(12) -0.5994(2) 0.00094(11) 0.0164(6) Uani 1 d . .
C6 C -0.38268(14) -0.6990(2) -0.06755(13) 0.0152(6) Uani 1 d . .
N6 N -0.20498(12) -0.5080(2) -0.06592(11) 0.0161(6) Uani 1 d . .
C7 C -0.42497(15) -0.7615(2) -0.11673(13) 0.0176(7) Uani 1 d . .
N7 N -0.16757(12) -0.3463(2) 0.00729(11) 0.0176(6) Uani 1 d . .
C7A C -0.4120(2) -0.8600(2) -0.13901(15) 0.0224(7) Uani 1 d . .
H7A1 H -0.3660(2) -0.8619(2) -0.14120(15) 0.027 Uiso 1 calc R .
H7A2 H -0.4431(2) -0.8709(2) -0.18154(15) 0.027 Uiso 1 calc R .
C7B C -0.4203(2) -0.9407(2) -0.0965(2) 0.0339(9) Uani 1 d . .
H7B1 H -0.4133(12) -1.0030(3) -0.1137(6) 0.051 Uiso 1 calc R .
H7B2 H -0.4655(4) -0.9383(11) -0.0934(9) 0.051 Uiso 1 calc R .
H7B3 H -0.3877(8) -0.9325(10) -0.0550(4) 0.051 Uiso 1 calc R .
C8 C -0.48533(14) -0.7172(2) -0.13884(13) 0.0162(7) Uani 1 d . .
N8 N -0.05483(12) -0.4399(2) 0.07657(11) 0.0171(6) Uani 1 d . .
C8A C -0.5453(2) -0.7477(2) -0.19165(14) 0.0220(7) Uani 1 d . .
H8A1 H -0.5862(2) -0.7275(2) -0.18268(14) 0.026 Uiso 1 calc R .
H8A2 H -0.5459(2) -0.8189(2) -0.19495(14) 0.026 Uiso 1 calc R .
C8B C -0.5458(2) -0.7041(3) -0.2539(2) 0.0349(9) Uani 1 d . .
H8B1 H -0.5864(6) -0.7239(15) -0.2867(3) 0.052 Uiso 1 calc R .
H8B2 H -0.5067(7) -0.7268(14) -0.2641(6) 0.052 Uiso 1 calc R .
H8B3 H -0.5445(12) -0.6336(3) -0.2506(4) 0.052 Uiso 1 calc R .
C9 C -0.48059(14) -0.6282(2) -0.10518(13) 0.0163(7) Uani 1 d . .
C10 C -0.53171(14) -0.5617(2) -0.11827(14) 0.0179(7) Uani 1 d . .
H10 H -0.57359(14) -0.5814(2) -0.14620(14) 0.021 Uiso 1 calc R .
C11 C -0.52790(14) -0.4701(2) -0.09492(14) 0.0174(7) Uani 1 d . .
C12 C -0.58096(14) -0.3996(2) -0.11465(14) 0.0179(7) Uani 1 d . .
C12A C -0.64677(15) -0.4179(2) -0.16383(14) 0.0213(7) Uani 1 d . .
H12A H -0.67936(15) -0.3691(2) -0.15990(14) 0.026 Uiso 1 calc R .
H12B H -0.66345(15) -0.4821(2) -0.15678(14) 0.026 Uiso 1 calc R .
C12B C -0.6424(2) -0.4140(2) -0.22989(14) 0.0266(8) Uani 1 d . .
H12C H -0.6869(2) -0.4231(16) -0.26011(15) 0.040 Uiso 1 calc R .
H12D H -0.6127(9) -0.4652(10) -0.2351(4) 0.040 Uiso 1 calc R .
H12E H -0.6247(10) -0.3512(6) -0.2368(4) 0.040 Uiso 1 calc R .
C13 C -0.55740(15) -0.3178(2) -0.08275(13) 0.0181(7) Uani 1 d . .
C13A C -0.5905(2) -0.2204(2) -0.08918(15) 0.0249(7) Uani 1 d . .
H13A H -0.5805(2) -0.1907(2) -0.04748(15) 0.030 Uiso 1 calc R .
H13B H -0.6394(2) -0.2286(2) -0.10682(15) 0.030 Uiso 1 calc R .
C13B C -0.5666(2) -0.1539(2) -0.1310(2) 0.0350(9) Uani 1 d . .
H13C H -0.5908(9) -0.0926(7) -0.1360(9) 0.053 Uiso 1 calc R .
H13D H -0.5750(11) -0.1841(8) -0.1719(4) 0.053 Uiso 1 calc R .
H13E H -0.5187(3) -0.1420(14) -0.1121(6) 0.053 Uiso 1 calc R .
C14 C -0.49052(15) -0.3387(2) -0.04305(13) 0.0168(7) Uani 1 d . .
C15 C -0.4509(2) -0.2757(2) 0.00047(14) 0.0198(7) Uani 1 d . .
H15 H -0.4684(2) -0.2132(2) 0.00262(14) 0.024 Uiso 1 calc R .
C16 C -0.38837(15) -0.2957(2) 0.04096(13) 0.0165(7) Uani 1 d . .
C17 C -0.3504(2) -0.2319(2) 0.08984(14) 0.0200(7) Uani 1 d . .
C17A C -0.3730(2) -0.1334(2) 0.10192(15) 0.0247(7) Uani 1 d . .
H17A H -0.3466(2) -0.1129(2) 0.14452(15) 0.030 Uiso 1 calc R .
H17B H -0.4204(2) -0.1367(2) 0.09988(15) 0.030 Uiso 1 calc R .
C17B C -0.3656(2) -0.0586(2) 0.0556(2) 0.0379(9) Uani 1 d . .
H17C H -0.3849(12) 0.0027(6) 0.0630(8) 0.057 Uiso 1 calc R .
H17D H -0.3888(11) -0.0807(9) 0.0131(2) 0.057 Uiso 1 calc R .
H17E H -0.3182(2) -0.0494(14) 0.0608(8) 0.057 Uiso 1 calc R .
C18 C -0.29250(15) -0.2786(2) 0.11998(14) 0.0188(7) Uani 1 d . .
C18A C -0.2378(2) -0.2471(2) 0.17691(14) 0.0255(7) Uani 1 d . .
H18A H -0.2387(2) -0.1760(2) 0.18009(14) 0.031 Uiso 1 calc R .
H18B H -0.1943(2) -0.2656(2) 0.17253(14) 0.031 Uiso 1 calc R .
C18B C -0.2436(2) -0.2914(3) 0.2368(2) 0.0351(9) Uani 1 d . .
H18C H -0.2064(7) -0.2691(14) 0.2725(2) 0.053 Uiso 1 calc R .
H18D H -0.2422(12) -0.3618(3) 0.2342(5) 0.053 Uiso 1 calc R .
H18E H -0.2859(6) -0.2716(14) 0.2422(6) 0.053 Uiso 1 calc R .
C19 C -0.29506(14) -0.3702(2) 0.08881(13) 0.0167(7) Uani 1 d . .
C20 C -0.24581(15) -0.4396(2) 0.10480(13) 0.0182(7) Uani 1 d . .
H20 H -0.20578(15) -0.4233(2) 0.13680(13) 0.022 Uiso 1 calc R .
C21 C -0.02693(14) -0.6257(2) 0.03005(13) 0.0175(7) Uani 1 d . .
C22 C -0.01610(15) -0.7247(2) 0.01604(14) 0.0186(7) Uani 1 d . .
C22A C 0.0500(2) -0.7758(2) 0.03822(15) 0.0238(7) Uani 1 d . .
H22A H 0.0861(2) -0.7279(2) 0.04417(15) 0.029 Uiso 1 calc R .
H22B H 0.0528(2) -0.8216(2) 0.00566(15) 0.029 Uiso 1 calc R .
C22B C 0.0609(2) -0.8307(3) 0.0990(2) 0.0388(9) Uani 1 d . .
H22C H 0.1042(6) -0.8635(15) 0.1106(6) 0.058 Uiso 1 calc R .
H22D H 0.0254(7) -0.8784(13) 0.0935(4) 0.058 Uiso 1 calc R .
H22E H 0.0603(13) -0.7853(4) 0.1320(3) 0.058 Uiso 1 calc R .
C23 C -0.07594(15) -0.7612(2) -0.01799(14) 0.0182(7) Uani 1 d . .
C23A C -0.0855(2) -0.8617(2) -0.04378(15) 0.0229(7) Uani 1 d . .
H23A H -0.1254(2) -0.8903(2) -0.03688(15) 0.027 Uiso 1 calc R .
H23B H -0.0465(2) -0.9014(2) -0.02089(15) 0.027 Uiso 1 calc R .
C23B C -0.0940(2) -0.8651(3) -0.1136(2) 0.0307(8) Uani 1 d . .
H23C H -0.0981(11) -0.9323(3) -0.1276(3) 0.046 Uiso 1 calc R .
H23D H -0.0550(6) -0.8357(15) -0.1208(2) 0.046 Uiso 1 calc R .
H23E H -0.1342(6) -0.8295(14) -0.1368(2) 0.046 Uiso 1 calc R .
C24 C -0.12366(14) -0.6817(2) -0.02868(13) 0.0159(6) Uani 1 d . .
C25 C -0.19076(14) -0.6836(2) -0.06470(13) 0.0161(7) Uani 1 d . .
C26 C -0.22470(14) -0.5986(2) -0.08925(13) 0.0167(7) Uani 1 d . .
C27 C -0.28228(15) -0.5924(2) -0.14546(14) 0.0188(7) Uani 1 d . .
C27A C -0.3118(2) -0.6705(2) -0.19166(14) 0.0228(7) Uani 1 d . .
H27A H -0.3583(2) -0.6532(2) -0.21590(14) 0.027 Uiso 1 calc R .
H27B H -0.3129(2) -0.7314(2) -0.16927(14) 0.027 Uiso 1 calc R .
C27B C -0.2714(2) -0.6853(3) -0.2362(2) 0.0337(9) Uani 1 d . .
H27C H -0.2932(7) -0.7341(13) -0.2673(7) 0.050 Uiso 1 calc R .
H27D H -0.2264(4) -0.7070(17) -0.2126(2) 0.050 Uiso 1 calc R .
H27E H -0.2688(10) -0.6244(5) -0.2571(8) 0.050 Uiso 1 calc R .
C28 C -0.29674(15) -0.4973(2) -0.15493(14) 0.0186(7) Uani 1 d . .
C28A C -0.3531(2) -0.4528(2) -0.20682(15) 0.0244(7) Uani 1 d . .
H28A H -0.3583(2) -0.4880(2) -0.24609(15) 0.029 Uiso 1 calc R .
H28B H -0.3419(2) -0.3850(2) -0.21281(15) 0.029 Uiso 1 calc R .
C28B C -0.4187(2) -0.4560(3) -0.1925(2) 0.0380(9) Uani 1 d . .
H28C H -0.4543(3) -0.4286(17) -0.2275(5) 0.057 Uiso 1 calc R .
H28D H -0.4144(4) -0.4184(15) -0.1548(7) 0.057 Uiso 1 calc R .
H28E H -0.4295(7) -0.5230(3) -0.1859(12) 0.057 Uiso 1 calc R .
C29 C -0.25072(14) -0.4450(2) -0.10439(14) 0.0183(7) Uani 1 d . .
C30 C -0.25542(15) -0.3490(2) -0.09287(14) 0.0197(7) Uani 1 d . .
H30 H -0.28658(15) -0.3117(2) -0.12394(14) 0.024 Uiso 1 calc R .
C31 C -0.21802(15) -0.3027(2) -0.03921(14) 0.0184(7) Uani 1 d . .
C32 C -0.2283(2) -0.2049(2) -0.02277(15) 0.0216(7) Uani 1 d . .
C32A C -0.2778(2) -0.1355(2) -0.0633(2) 0.0271(8) Uani 1 d . .
H32A H -0.2902(2) -0.0878(2) -0.0364(2) 0.033 Uiso 1 calc R .
H32B H -0.3186(2) -0.1714(2) -0.0865(2) 0.033 Uiso 1 calc R .
C32B C -0.2522(2) -0.0822(3) -0.1096(2) 0.0444(10) Uani 1 d . .
H32C H -0.2869(5) -0.0388(15) -0.1347(9) 0.067 Uiso 1 calc R .
H32D H -0.2404(13) -0.1288(3) -0.1369(8) 0.067 Uiso 1 calc R .
H32E H -0.2126(8) -0.0447(16) -0.0870(2) 0.067 Uiso 1 calc R .
C33 C -0.18461(15) -0.1896(2) 0.03549(14) 0.0196(7) Uani 1 d . .
C33A C -0.1715(2) -0.0980(2) 0.0731(2) 0.0270(8) Uani 1 d . .
H33A H -0.1680(2) -0.1135(2) 0.1167(2) 0.032 Uiso 1 calc R .
H33B H -0.2100(2) -0.0541(2) 0.0565(2) 0.032 Uiso 1 calc R .
C33B C -0.1082(2) -0.0457(2) 0.0727(2) 0.0323(8) Uani 1 d . .
H33C H -0.1054(6) 0.0166(8) 0.0939(10) 0.048 Uiso 1 calc R .
H33D H -0.1094(6) -0.0351(15) 0.0296(2) 0.048 Uiso 1 calc R .
H33E H -0.0692(2) -0.0849(8) 0.0945(10) 0.048 Uiso 1 calc R .
C34 C -0.14709(14) -0.2778(2) 0.05359(13) 0.0164(7) Uani 1 d . .
C35 C -0.09420(15) -0.2887(2) 0.10744(14) 0.0197(7) Uani 1 d . .
H35 H -0.08824(15) -0.2421(2) 0.13946(14) 0.024 Uiso 1 calc R .
C36 C -0.04938(15) -0.3638(2) 0.11732(14) 0.0188(7) Uani 1 d . .
C37 C 0.0139(2) -0.3666(2) 0.16695(14) 0.0218(7) Uani 1 d . .
C37A C 0.0339(2) -0.3000(2) 0.22159(15) 0.0270(8) Uani 1 d . .
H37A H 0.0211(2) -0.2334(2) 0.20692(15) 0.032 Uiso 1 calc R .
H37B H 0.0830(2) -0.3018(2) 0.24052(15) 0.032 Uiso 1 calc R .
C37B C 0.0022(2) -0.3252(3) 0.2711(2) 0.0447(10) Uani 1 d . .
H37C H 0.0164(11) -0.2783(12) 0.3052(6) 0.067 Uiso 1 calc R .
H37D H 0.0163(11) -0.3899(8) 0.2873(9) 0.067 Uiso 1 calc R .
H37E H -0.0465(2) -0.3235(20) 0.2528(4) 0.067 Uiso 1 calc R .
C38 C 0.04849(15) -0.4410(2) 0.15386(14) 0.0221(7) Uani 1 d . .
C38A C 0.1166(2) -0.4761(3) 0.1901(2) 0.0399(10) Uani 1 d . .
H38A H 0.1431(2) -0.4215(3) 0.2136(2) 0.048 Uiso 1 calc R .
H38B H 0.1391(2) -0.5000(3) 0.1607(2) 0.048 Uiso 1 calc R .
C38B C 0.1151(2) -0.5562(4) 0.2353(2) 0.0674(15) Uani 1 d . .
H38C H 0.1607(3) -0.5774(18) 0.2573(12) 0.101 Uiso 1 calc R .
H38D H 0.0892(15) -0.6106(11) 0.2122(3) 0.101 Uiso 1 calc R .
H38E H 0.0944(16) -0.5323(8) 0.2654(10) 0.101 Uiso 1 calc R .
C39 C 0.00515(15) -0.4871(2) 0.09844(14) 0.0205(7) Uani 1 d . .
C40 C 0.01946(15) -0.5715(2) 0.07375(14) 0.0209(7) Uani 1 d . .
H40 H 0.06423(15) -0.5938(2) 0.08774(14) 0.025 Uiso 1 calc R .
C41 C -0.27976(14) -0.7919(2) -0.05269(13) 0.0179(7) Uani 1 d . .
H41 H -0.29471(14) -0.8564(2) -0.05276(13) 0.021 Uiso 1 calc R .
C42 C -0.22715(15) -0.7763(2) -0.07196(14) 0.0193(7) Uani 1 d . .
H42 H -0.21217(15) -0.8280(2) -0.09157(14) 0.023 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cu N3 179.78(10) . . ?
N1 Cu N2 88.96(10) . . ?
N3 Cu N2 91.17(10) . . ?
N1 Cu N4 91.17(10) . . ?
N3 Cu N4 88.70(10) . . ?
N2 Cu N4 179.77(9) . . ?
N6 Ni N8 179.50(10) . . ?
N6 Ni N5 88.82(10) . . ?
N8 Ni N5 90.85(10) . . ?
N6 Ni N7 90.76(10) . . ?
N8 Ni N7 89.55(10) . . ?
N5 Ni N7 177.91(10) . . ?
C4 N1 C1 106.0(2) . . ?
C4 N1 Cu 128.6(2) . . ?
C1 N1 Cu 125.3(2) . . ?
N1 C1 C20 126.1(3) . . ?
N1 C1 C2 110.5(3) . . ?
C20 C1 C2 123.5(3) . . ?
C9 N2 C6 106.0(2) . . ?
C9 N2 Cu 125.2(2) . . ?
C6 N2 Cu 128.4(2) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 C2A 129.3(3) . . ?
C1 C2 C2A 123.5(3) . . ?
C2 C2A C2B 113.0(3) . . ?
C11 N3 C14 104.9(2) . . ?
C11 N3 Cu 126.3(2) . . ?
C14 N3 Cu 128.7(2) . . ?
C2 C3 C4 106.3(3) . . ?
C2 C3 C3A 123.8(3) . . ?
C4 C3 C3A 129.2(3) . . ?
C3B C3A C3 111.9(3) . . ?
C19 N4 C16 105.2(2) . . ?
C19 N4 Cu 126.7(2) . . ?
C16 N4 Cu 127.9(2) . . ?
N1 C4 C5 124.4(3) . . ?
N1 C4 C3 109.9(2) . . ?
C5 C4 C3 125.7(3) . . ?
C6 C5 C4 124.0(3) . . ?
C6 C5 C41 117.0(3) . . ?
C4 C5 C41 118.5(3) . . ?
C21 N5 C24 105.5(2) . . ?
C21 N5 Ni 125.8(2) . . ?
C24 N5 Ni 128.6(2) . . ?
N2 C6 C5 123.7(3) . . ?
N2 C6 C7 109.1(2) . . ?
C5 C6 C7 127.1(3) . . ?
C26 N6 C29 105.6(2) . . ?
C26 N6 Ni 127.9(2) . . ?
C29 N6 Ni 126.4(2) . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 C7A 122.3(3) . . ?
C6 C7 C7A 130.9(3) . . ?
C31 N7 C34 104.9(2) . . ?
C31 N7 Ni 127.1(2) . . ?
C34 N7 Ni 127.9(2) . . ?
C7 C7A C7B 112.5(3) . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 C8A 128.4(3) . . ?
C9 C8 C8A 124.3(3) . . ?
C39 N8 C36 104.6(2) . . ?
C39 N8 Ni 127.5(2) . . ?
C36 N8 Ni 127.9(2) . . ?
C8 C8A C8B 112.2(3) . . ?
N2 C9 C10 125.9(3) . . ?
N2 C9 C8 111.1(3) . . ?
C10 C9 C8 122.9(3) . . ?
C11 C10 C9 126.3(3) . . ?
C10 C11 N3 124.8(3) . . ?
C10 C11 C12 124.3(3) . . ?
N3 C11 C12 110.9(3) . . ?
C13 C12 C11 106.6(3) . . ?
C13 C12 C12A 129.4(3) . . ?
C11 C12 C12A 124.0(3) . . ?
C12 C12A C12B 112.8(3) . . ?
C12 C13 C14 106.5(3) . . ?
C12 C13 C13A 128.3(3) . . ?
C14 C13 C13A 125.0(3) . . ?
C13 C13A C13B 111.6(3) . . ?
N3 C14 C15 124.2(3) . . ?
N3 C14 C13 111.1(3) . . ?
C15 C14 C13 124.6(3) . . ?
C16 C15 C14 125.6(3) . . ?
C15 C16 N4 124.6(3) . . ?
C15 C16 C17 124.6(3) . . ?
N4 C16 C17 110.8(3) . . ?
C18 C17 C16 106.5(3) . . ?
C18 C17 C17A 129.0(3) . . ?
C16 C17 C17A 124.5(3) . . ?
C17 C17A C17B 112.7(3) . . ?
C17 C18 C19 106.6(3) . . ?
C17 C18 C18A 128.2(3) . . ?
C19 C18 C18A 125.1(3) . . ?
C18 C18A C18B 112.8(3) . . ?
N4 C19 C20 123.8(3) . . ?
N4 C19 C18 110.9(3) . . ?
C20 C19 C18 125.3(3) . . ?
C1 C20 C19 126.7(3) . . ?
C40 C21 N5 125.2(3) . . ?
C40 C21 C22 123.5(3) . . ?
N5 C21 C22 110.6(3) . . ?
C23 C22 C21 107.2(3) . . ?
C23 C22 C22A 127.9(3) . . ?
C21 C22 C22A 124.8(3) . . ?
C22 C22A C22B 113.2(3) . . ?
C22 C23 C24 106.4(3) . . ?
C22 C23 C23A 123.7(3) . . ?
C24 C23 C23A 129.5(3) . . ?
C23 C23A C23B 112.8(3) . . ?
N5 C24 C25 122.8(3) . . ?
N5 C24 C23 110.0(2) . . ?
C25 C24 C23 127.1(3) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 C42 118.6(3) . . ?
C26 C25 C42 120.3(3) . . ?
N6 C26 C25 124.2(3) . . ?
N6 C26 C27 110.4(3) . . ?
C25 C26 C27 125.2(3) . . ?
C28 C27 C26 106.2(3) . . ?
C28 C27 C27A 124.8(3) . . ?
C26 C27 C27A 127.9(3) . . ?
C27 C27A C27B 111.2(3) . . ?
C27 C28 C29 107.6(3) . . ?
C27 C28 C28A 127.0(3) . . ?
C29 C28 C28A 125.3(3) . . ?
C28 C28A C28B 111.6(3) . . ?
C30 C29 N6 125.0(3) . . ?
C30 C29 C28 124.8(3) . . ?
N6 C29 C28 110.0(3) . . ?
C29 C30 C31 124.5(3) . . ?
N7 C31 C30 123.8(3) . . ?
N7 C31 C32 111.1(3) . . ?
C30 C31 C32 125.1(3) . . ?
C33 C32 C31 106.5(3) . . ?
C33 C32 C32A 128.1(3) . . ?
C31 C32 C32A 125.4(3) . . ?
C32 C32A C32B 113.7(3) . . ?
C32 C33 C34 106.5(3) . . ?
C32 C33 C33A 128.6(3) . . ?
C34 C33 C33A 124.7(3) . . ?
C33 C33A C33B 113.7(3) . . ?
C35 C34 N7 124.6(3) . . ?
C35 C34 C33 124.3(3) . . ?
N7 C34 C33 110.9(3) . . ?
C34 C35 C36 123.4(3) . . ?
C35 C36 N8 124.2(3) . . ?
C35 C36 C37 124.3(3) . . ?
N8 C36 C37 110.9(3) . . ?
C38 C37 C36 106.3(3) . . ?
C38 C37 C37A 128.6(3) . . ?
C36 C37 C37A 125.1(3) . . ?
C37 C37A C37B 113.2(3) . . ?
C37 C38 C39 106.9(3) . . ?
C37 C38 C38A 128.6(3) . . ?
C39 C38 C38A 124.5(3) . . ?
C38 C38A C38B 112.5(3) . . ?
C40 C39 N8 124.0(3) . . ?
C40 C39 C38 124.7(3) . . ?
N8 C39 C38 111.1(3) . . ?
C39 C40 C21 124.1(3) . . ?
C42 C41 C5 124.8(3) . . ?
C41 C42 C25 124.2(3) . . ?
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
Cu N1 1.994(2) . ?
Cu N3 2.000(2) . ?
Cu N2 2.005(3) . ?
Cu N4 2.010(3) . ?
Ni N6 1.923(3) . ?
Ni N8 1.932(3) . ?
Ni N5 1.936(2) . ?
Ni N7 1.944(3) . ?
N1 C4 1.371(4) . ?
N1 C1 1.371(4) . ?
C1 C20 1.378(4) . ?
C1 C2 1.442(4) . ?
N2 C9 1.367(4) . ?
N2 C6 1.393(4) . ?
C2 C3 1.355(4) . ?
C2 C2A 1.512(4) . ?
C2A C2B 1.524(4) . ?
N3 C11 1.372(4) . ?
N3 C14 1.372(4) . ?
C3 C4 1.462(4) . ?
C3 C3A 1.512(4) . ?
C3A C3B 1.501(5) . ?
N4 C19 1.371(4) . ?
N4 C16 1.380(4) . ?
C4 C5 1.412(4) . ?
C5 C6 1.397(4) . ?
C5 C41 1.486(4) . ?
N5 C21 1.376(4) . ?
N5 C24 1.384(4) . ?
C6 C7 1.469(4) . ?
N6 C26 1.376(4) . ?
N6 C29 1.386(4) . ?
C7 C8 1.361(4) . ?
C7 C7A 1.512(4) . ?
N7 C31 1.377(4) . ?
N7 C34 1.379(4) . ?
C7A C7B 1.524(5) . ?
C8 C9 1.438(4) . ?
C8 C8A 1.500(4) . ?
N8 C39 1.372(4) . ?
N8 C36 1.383(4) . ?
C8A C8B 1.531(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.448(4) . ?
C12 C13 1.353(4) . ?
C12 C12A 1.501(4) . ?
C12A C12B 1.530(4) . ?
C13 C14 1.443(4) . ?
C13 C13A 1.507(4) . ?
C13A C13B 1.521(5) . ?
C14 C15 1.383(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.445(4) . ?
C17 C18 1.362(4) . ?
C17 C17A 1.500(4) . ?
C17A C17B 1.520(5) . ?
C18 C19 1.447(4) . ?
C18 C18A 1.497(4) . ?
C18A C18B 1.531(5) . ?
C19 C20 1.379(4) . ?
C21 C40 1.375(4) . ?
C21 C22 1.444(4) . ?
C22 C23 1.353(4) . ?
C22 C22A 1.504(4) . ?
C22A C22B 1.525(5) . ?
C23 C24 1.462(4) . ?
C23 C23A 1.500(4) . ?
C23A C23B 1.534(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.401(4) . ?
C25 C42 1.480(4) . ?
C26 C27 1.457(4) . ?
C27 C28 1.356(4) . ?
C27 C27A 1.497(4) . ?
C27A C27B 1.531(5) . ?
C28 C29 1.440(4) . ?
C28 C28A 1.513(4) . ?
C28A C28B 1.524(5) . ?
C29 C30 1.367(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.441(4) . ?
C32 C33 1.365(4) . ?
C32 C32A 1.501(4) . ?
C32A C32B 1.518(5) . ?
C33 C34 1.444(4) . ?
C33 C33A 1.506(4) . ?
C33A C33B 1.526(5) . ?
C34 C35 1.375(4) . ?
C35 C36 1.379(4) . ?
C36 C37 1.448(4) . ?
C37 C38 1.353(5) . ?
C37 C37A 1.494(4) . ?
C37A C37B 1.521(5) . ?
C38 C39 1.446(4) . ?
C38 C38A 1.495(5) . ?
C38A C38B 1.518(6) . ?
C39 C40 1.372(5) . ?
C41 C42 1.337(4) . ?
