#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322697.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_4322697
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 H90 N8 Cu'
_chemical_formula_sum            'C74 H90 Cu N8'
_chemical_formula_weight         1155.44
_chemical_name_systematic
; 
cis-1-[Copper(II) 5-(2,3,7,8,12,13,17,18-octaethylporphyrinyl)]-2-[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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.695(5)
_cell_length_b                   14.427(3)
_cell_length_c                   24.679(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      44.79
_cell_measurement_theta_min      14.56
_cell_volume                     6468(3)
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9402
_diffrn_reflns_theta_max         56.90
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        1.63
_diffrn_standards_interval_count 198
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         8679
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0481
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+7.0826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1235
_refine_ls_wR_factor_obs         0.1180
_reflns_number_observed          7546
_reflns_number_total             8681
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970774p_3.cif
_cod_data_source_block           59xd
_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^)+(0.0528P)^2^+7.0826P] 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^)+(0.0528P)^2^+7.0826P] 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        6468.3(25)
_cod_original_formula_sum        'C74 H90 N8 Cu'
_cod_database_code               4322697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 1.02364(2) 0.49790(3) -0.09203(2) 0.0134(2) Uani 0.8451(14) d P .
Cu2 Cu 1.0974(2) 0.5215(2) -0.26022(13) 0.0286(10) Uani 0.1480(14) d P .
N1 N 1.03417(12) 0.6148(2) -0.13120(9) 0.0204(5) Uani 1 d . .
N2 N 1.10379(11) 0.54240(14) -0.01808(9) 0.0158(5) Uani 1 d . .
N3 N 1.01312(11) 0.3807(2) -0.05308(9) 0.0180(5) Uani 1 d . .
N4 N 0.94256(12) 0.4546(2) -0.16654(9) 0.0188(5) Uani 1 d . .
N5 N 1.16329(12) 0.6355(2) -0.24812(9) 0.0191(5) Uani 1 d . .
N6 N 1.14991(12) 0.49045(15) -0.17665(9) 0.0176(5) Uani 1 d . .
N7 N 1.03106(12) 0.4001(2) -0.27744(10) 0.0202(5) Uani 1 d . .
N8 N 1.04181(12) 0.5472(2) -0.34909(10) 0.0232(5) Uani 1 d . .
C1 C 0.9861(2) 0.6458(2) -0.18500(12) 0.0248(7) Uani 1 d . .
C2 C 1.0057(4) 0.7352(3) -0.1977(2) 0.0220(14) Uiso 0.81(2) d P 1
C2' C 1.0307(15) 0.7370(10) -0.1970(6) 0.010(6) Uiso 0.19(2) d PD 2
C2A C 0.9611(3) 0.7942(3) -0.2497(2) 0.0245(12) Uani 0.713(8) d P 1
H2A1 H 0.9693(3) 0.8604(3) -0.2385(2) 0.029 Uiso 0.713(8) calc PR 1
H2A2 H 0.9082(3) 0.7806(3) -0.2607(2) 0.029 Uiso 0.713(8) calc PR 1
C2B C 0.9815(3) 0.7769(3) -0.3024(2) 0.0376(15) Uani 0.713(8) d P 1
H2B1 H 0.9508(12) 0.8159(16) -0.3353(5) 0.056 Uiso 0.713(8) calc PR 1
H2B2 H 0.9731(16) 0.7115(6) -0.3138(8) 0.056 Uiso 0.713(8) calc PR 1
H2B3 H 1.0334(5) 0.7922(20) -0.2921(5) 0.056 Uiso 0.713(8) calc PR 1
C2A' C 0.9906(8) 0.7884(9) -0.2534(6) 0.034(4) Uiso 0.287(8) d PD 2
H2C1 H 0.9617(8) 0.7438(9) -0.2841(6) 0.040 Uiso 0.287(8) calc PR 2
H2C2 H 1.0270(8) 0.8181(9) -0.2665(6) 0.040 Uiso 0.287(8) calc PR 2
C2B' C 0.9387(7) 0.8631(10) -0.2464(6) 0.056(4) Uiso 0.287(8) d PD 2
H2D1 H 0.9189(40) 0.9005(42) -0.2823(17) 0.084 Uiso 0.287(8) calc PR 2
H2D2 H 0.9660(14) 0.9031(40) -0.2130(26) 0.084 Uiso 0.287(8) calc PR 2
H2D3 H 0.8980(28) 0.8332(10) -0.2395(41) 0.084 Uiso 0.287(8) calc PR 2
C3 C 1.0751(2) 0.7545(2) -0.15321(13) 0.0262(7) Uani 1 d . .
C3A C 1.1171(2) 0.8441(2) -0.14654(13) 0.0299(7) Uani 1 d . .
H3A1 H 1.0991(2) 0.8769(2) -0.18474(13) 0.036 Uiso 1 calc R .
H3A2 H 1.1699(2) 0.8298(2) -0.13581(13) 0.036 Uiso 1 calc R .
C3B C 1.1092(2) 0.9078(2) -0.09999(15) 0.0368(8) Uani 1 d . .
H3B1 H 1.1365(10) 0.9653(7) -0.0980(7) 0.055 Uiso 1 calc R .
H3B2 H 1.1288(11) 0.8768(6) -0.0617(2) 0.055 Uiso 1 calc R .
H3B3 H 1.0570(2) 0.9223(12) -0.1104(5) 0.055 Uiso 1 calc R .
C4 C 1.0901(2) 0.6779(2) -0.11134(12) 0.0208(6) Uani 1 d . .
C5 C 1.1518(2) 0.6701(2) -0.05811(12) 0.0205(6) Uani 1 d . .
C6 C 1.15371(15) 0.6130(2) -0.01143(12) 0.0204(6) Uani 1 d . .
C7 C 1.2084(5) 0.6136(5) 0.0495(2) 0.0206(13) Uani 0.87(3) d P 1
C7' C 1.1893(21) 0.6342(20) 0.0490(12) 0.002(8) Uiso 0.13(3) d PD 2
C7A C 1.2736(2) 0.6764(2) 0.0790(2) 0.0215(10) Uani 0.802(8) d P 1
H7A1 H 1.3030(2) 0.6796(2) 0.0544(2) 0.026 Uiso 0.802(8) calc PR 1
H7A2 H 1.3052(2) 0.6488(2) 0.1172(2) 0.026 Uiso 0.802(8) calc PR 1
C7B C 1.2528(2) 0.7747(3) 0.0896(2) 0.0279(11) Uani 0.802(8) d P 1
H7B1 H 1.2976(2) 0.8113(5) 0.1091(9) 0.042 Uiso 0.802(8) calc PR 1
H7B2 H 1.2245(11) 0.7725(3) 0.1147(9) 0.042 Uiso 0.802(8) calc PR 1
H7B3 H 1.2230(11) 0.8035(6) 0.0519(2) 0.042 Uiso 0.802(8) calc PR 1
C7A' C 1.2347(8) 0.7168(12) 0.0774(6) 0.022(4) Uiso 0.198(8) d PD 2
H7C1 H 1.2243(8) 0.7338(12) 0.1123(6) 0.027 Uiso 0.198(8) calc PR 2
H7C2 H 1.2191(8) 0.7694(12) 0.0496(6) 0.027 Uiso 0.198(8) calc PR 2
C7B' C 1.3184(9) 0.7040(13) 0.0968(8) 0.038(5) Uiso 0.198(8) d PD 2
H7D1 H 1.3439(9) 0.7583(36) 0.1194(42) 0.057 Uiso 0.198(8) calc PR 2
H7D2 H 1.3305(11) 0.6972(77) 0.0621(8) 0.057 Uiso 0.198(8) calc PR 2
H7D3 H 1.3340(12) 0.6484(44) 0.1213(40) 0.057 Uiso 0.198(8) calc PR 2
C8 C 1.18552(14) 0.5491(2) 0.07881(11) 0.0185(6) Uani 1 d . .
C8A C 1.22143(15) 0.5236(2) 0.14244(11) 0.0212(6) Uani 1 d . .
H8A1 H 1.18380(15) 0.4980(2) 0.15567(11) 0.025 Uiso 1 calc R .
H8A2 H 1.24189(15) 0.5803(2) 0.16569(11) 0.025 Uiso 1 calc R .
C8B C 1.2828(2) 0.4529(2) 0.15421(13) 0.0300(7) Uani 1 d . .
H8B1 H 1.3045(7) 0.4386(10) 0.1963(2) 0.045 Uiso 1 calc R .
H8B2 H 1.3208(5) 0.4785(6) 0.1420(8) 0.045 Uiso 1 calc R .
H8B3 H 1.2627(3) 0.3962(5) 0.1320(7) 0.045 Uiso 1 calc R .
C9 C 1.12442(14) 0.5010(2) 0.03591(11) 0.0158(6) Uani 1 d . .
C10 C 1.09665(13) 0.4178(2) 0.04690(11) 0.0162(6) Uani 1 d . .
H10 H 1.11297(13) 0.3988(2) 0.08677(11) 0.019 Uiso 1 calc R .
C11 C 1.04772(13) 0.3601(2) 0.00564(11) 0.0151(6) Uani 1 d . .
C12 C 1.02802(14) 0.2677(2) 0.01740(12) 0.0181(6) Uani 1 d . .
C12A C 1.0610(2) 0.2195(2) 0.07538(12) 0.0235(6) Uani 1 d . .
H12A H 1.0267(2) 0.1708(2) 0.07760(12) 0.028 Uiso 1 calc R .
H12B H 1.0678(2) 0.2646(2) 0.10729(12) 0.028 Uiso 1 calc R .
C12B C 1.1352(2) 0.1753(2) 0.08440(14) 0.0371(8) Uani 1 d . .
H12C H 1.1547(6) 0.1433(13) 0.1224(4) 0.056 Uiso 1 calc R .
H12D H 1.1699(4) 0.2237(3) 0.0838(9) 0.056 Uiso 1 calc R .
H12E H 1.1287(3) 0.1307(11) 0.0528(5) 0.056 Uiso 1 calc R .
C13 C 0.98046(14) 0.2333(2) -0.03460(12) 0.0191(6) Uani 1 d . .
C13A C 0.9449(2) 0.1393(2) -0.04673(13) 0.0248(7) Uani 1 d . .
H13A H 0.8933(2) 0.1461(2) -0.07492(13) 0.030 Uiso 1 calc R .
H13B H 0.9439(2) 0.1139(2) -0.00976(13) 0.030 Uiso 1 calc R .
C13B C 0.9840(2) 0.0707(2) -0.07152(14) 0.0334(8) Uani 1 d . .
H13C H 0.9590(7) 0.0106(4) -0.0775(8) 0.050 Uiso 1 calc R .
H13D H 1.0352(4) 0.0636(11) -0.0439(4) 0.050 Uiso 1 calc R .
H13E H 0.9830(10) 0.0938(7) -0.1092(4) 0.050 Uiso 1 calc R .
C14 C 0.97063(14) 0.3048(2) -0.07821(11) 0.0172(6) Uani 1 d . .
C15 C 0.92427(14) 0.2989(2) -0.13667(12) 0.0213(6) Uani 1 d . .
H15 H 0.89979(14) 0.2415(2) -0.14969(12) 0.026 Uiso 1 calc R .
C16 C 0.90996(14) 0.3685(2) -0.17812(12) 0.0194(6) Uani 1 d . .
C17 C 0.85688(15) 0.3644(2) -0.23778(12) 0.0223(6) Uani 1 d . .
C17A C 0.8112(2) 0.2808(2) -0.26653(13) 0.0287(7) Uani 1 d . .
H17A H 0.8406(2) 0.2242(2) -0.25066(13) 0.034 Uiso 1 calc R .
H17B H 0.8000(2) 0.2830(2) -0.30921(13) 0.034 Uiso 1 calc R .
C17B C 0.7391(2) 0.2735(2) -0.25756(13) 0.0298(7) Uani 1 d . .
H17C H 0.7113(5) 0.2197(8) -0.2792(7) 0.045 Uiso 1 calc R .
H17D H 0.7101(5) 0.3299(6) -0.2721(8) 0.045 Uiso 1 calc R .
H17E H 0.7496(2) 0.2660(14) -0.2156(2) 0.045 Uiso 1 calc R .
C18 C 0.8561(2) 0.4492(2) -0.26195(12) 0.0236(7) Uani 1 d . .
C18A C 0.8085(2) 0.4813(2) -0.32229(13) 0.0337(8) Uani 1 d . .
H18A H 0.7937(2) 0.4271(2) -0.34888(13) 0.040 Uiso 1 calc R .
H18B H 0.8373(2) 0.5234(2) -0.33697(13) 0.040 Uiso 1 calc R .
C18B C 0.7392(2) 0.5320(2) -0.32401(15) 0.0448(9) Uani 1 d . .
H18C H 0.7091(7) 0.5497(15) -0.3646(2) 0.067 Uiso 1 calc R .
H18D H 0.7535(2) 0.5877(9) -0.2995(8) 0.067 Uiso 1 calc R .
H18E H 0.7107(7) 0.4910(6) -0.3091(10) 0.067 Uiso 1 calc R .
C19 C 0.90982(15) 0.5045(2) -0.21731(12) 0.0214(6) Uani 1 d . .
C20 C 0.9286(2) 0.5947(2) -0.22430(12) 0.0263(7) Uani 1 d . .
H20 H 0.8989(2) 0.6248(2) -0.25979(12) 0.032 Uiso 1 calc R .
C21 C 1.15807(15) 0.6950(2) -0.29327(12) 0.0215(6) Uani 1 d . .
C22 C 1.20653(14) 0.7718(2) -0.26817(12) 0.0215(6) Uani 1 d . .
C22A C 1.2164(2) 0.8538(2) -0.30152(13) 0.0267(7) Uani 1 d . .
H22A H 1.2047(2) 0.8355(2) -0.34283(13) 0.032 Uiso 1 calc R .
H22B H 1.2686(2) 0.8735(2) -0.28446(13) 0.032 Uiso 1 calc R .
C22B C 1.1679(2) 0.9354(2) -0.3003(2) 0.0415(9) Uani 1 d . .
H22C H 1.1798(9) 0.9891(5) -0.3194(9) 0.062 Uiso 1 calc R .
H22D H 1.1766(9) 0.9509(10) -0.2595(2) 0.062 Uiso 1 calc R .
H22E H 1.1160(2) 0.9188(6) -0.3213(9) 0.062 Uiso 1 calc R .
C23 C 1.23864(14) 0.7591(2) -0.20855(12) 0.0192(6) Uani 1 d . .
C23A C 1.2979(2) 0.8207(2) -0.16848(13) 0.0293(7) Uani 1 d . .
H23A H 1.2883(2) 0.8334(2) -0.13267(13) 0.035 Uiso 1 calc R .
H23B H 1.2969(2) 0.8806(2) -0.18838(13) 0.035 Uiso 1 calc R .
C23B C 1.3738(2) 0.7770(3) -0.15105(14) 0.0400(9) Uani 1 d . .
H23C H 1.4114(2) 0.8205(6) -0.1266(8) 0.060 Uiso 1 calc R .
H23D H 1.3828(5) 0.7624(14) -0.18648(14) 0.060 Uiso 1 calc R .
H23E H 1.3761(4) 0.7200(8) -0.1288(8) 0.060 Uiso 1 calc R .
C24 C 1.21078(14) 0.6725(2) -0.19532(11) 0.0178(6) Uani 1 d . .
C25 C 1.22522(14) 0.6303(2) -0.14100(11) 0.0191(6) Uani 1 d . .
C26 C 1.20311(14) 0.5387(2) -0.13357(11) 0.0178(6) Uani 1 d . .
C27 C 1.23320(15) 0.4842(2) -0.07910(12) 0.0211(6) Uani 1 d . .
C27A C 1.3019(2) 0.5024(2) -0.02532(12) 0.0270(7) Uani 1 d . .
H27A H 1.3032(2) 0.4598(2) 0.00651(12) 0.032 Uiso 1 calc R .
H27B H 1.3005(2) 0.5667(2) -0.01171(12) 0.032 Uiso 1 calc R .
C27B C 1.3717(2) 0.4892(2) -0.03754(14) 0.0370(8) Uani 1 d . .
H27C H 1.4150(2) 0.4993(15) -0.0013(3) 0.056 Uiso 1 calc R .
H27D H 1.3719(6) 0.5337(10) -0.0674(7) 0.056 Uiso 1 calc R .
H27E H 1.3728(6) 0.4260(5) -0.0517(9) 0.056 Uiso 1 calc R .
C28 C 1.19322(15) 0.4048(2) -0.08969(12) 0.0206(6) Uani 1 d . .
C28A C 1.2004(2) 0.3249(2) -0.04864(13) 0.0280(7) Uani 1 d . .
H28A H 1.1509(2) 0.2987(2) -0.05707(13) 0.034 Uiso 1 calc R .
H28B H 1.2197(2) 0.3485(2) -0.00781(13) 0.034 Uiso 1 calc R .
C28B C 1.2506(2) 0.2479(2) -0.0531(2) 0.0410(8) Uani 1 d . .
H28C H 1.2531(10) 0.1988(7) -0.0250(7) 0.061 Uiso 1 calc R .
H28D H 1.3001(4) 0.2728(4) -0.0442(10) 0.061 Uiso 1 calc R .
H28E H 1.2311(7) 0.2224(10) -0.0930(3) 0.061 Uiso 1 calc R .
C29 C 1.14163(14) 0.4089(2) -0.15060(12) 0.0189(6) Uani 1 d . .
C30 C 1.09248(15) 0.3385(2) -0.17788(12) 0.0207(6) Uani 1 d . .
H30 H 1.09260(15) 0.2876(2) -0.15347(12) 0.025 Uiso 1 calc R .
C31 C 1.04304(15) 0.3319(2) -0.23587(12) 0.0199(6) Uani 1 d . .
C32 C 0.9969(2) 0.2548(2) -0.26320(12) 0.0231(6) Uani 1 d . .
C32A C 0.9976(2) 0.1643(2) -0.23313(14) 0.0312(7) Uani 1 d . .
H32A H 0.9509(2) 0.1310(2) -0.25480(14) 0.037 Uiso 1 calc R .
H32B H 1.0001(2) 0.1767(2) -0.19294(14) 0.037 Uiso 1 calc R .
C32B C 1.0623(2) 0.1022(2) -0.2294(2) 0.0482(9) Uani 1 d . .
H32C H 1.0598(8) 0.0439(7) -0.2098(10) 0.072 Uiso 1 calc R .
H32D H 1.1086(2) 0.1339(7) -0.2068(9) 0.072 Uiso 1 calc R .
H32E H 1.0598(8) 0.0891(14) -0.2690(2) 0.072 Uiso 1 calc R .
C33 C 0.95661(15) 0.2783(2) -0.32057(12) 0.0231(7) Uani 1 d . .
C33A C 0.9032(2) 0.2192(2) -0.36785(14) 0.0338(8) Uani 1 d . .
H33A H 0.8640(2) 0.2592(2) -0.39512(14) 0.041 Uiso 1 calc R .
H33B H 0.8797(2) 0.1749(2) -0.34977(14) 0.041 Uiso 1 calc R .
C33B C 0.9389(2) 0.1656(3) -0.4024(2) 0.0523(10) Uani 1 d . .
H33C H 0.9013(3) 0.1307(14) -0.4338(7) 0.078 Uiso 1 calc R .
H33D H 0.9753(10) 0.1225(13) -0.3761(3) 0.078 Uiso 1 calc R .
H33E H 0.9634(12) 0.2088(3) -0.4196(9) 0.078 Uiso 1 calc R .
C34 C 0.97817(15) 0.3699(2) -0.32953(12) 0.0216(6) Uani 1 d . .
C35 C 0.95473(15) 0.4200(2) -0.38153(12) 0.0232(6) Uani 1 d . .
H35 H 0.91446(15) 0.3952(2) -0.41376(12) 0.028 Uiso 1 calc R .
C36 C 0.98427(14) 0.5026(2) -0.39112(12) 0.0218(6) Uani 1 d . .
C37 C 0.9601(2) 0.5503(2) -0.44759(12) 0.0246(7) Uani 1 d . .
C37A C 0.8967(2) 0.5221(2) -0.50217(13) 0.0312(7) Uani 1 d . .
H37A H 0.8974(2) 0.4539(2) -0.50654(13) 0.037 Uiso 1 calc R .
H37B H 0.9026(2) 0.5504(2) -0.53661(13) 0.037 Uiso 1 calc R .
C37B C 0.8228(2) 0.5509(3) -0.5015(2) 0.0526(10) Uani 1 d . .
H37C H 0.8152(6) 0.5199(14) -0.4690(7) 0.079 Uiso 1 calc R .
H37D H 0.7835(2) 0.5331(16) -0.5388(5) 0.079 Uiso 1 calc R .
H37E H 0.8221(5) 0.6182(3) -0.4965(11) 0.079 Uiso 1 calc R .
C38 C 1.0062(2) 0.6242(2) -0.43884(12) 0.0255(7) Uani 1 d . .
C38A C 1.0064(2) 0.6973(2) -0.48195(13) 0.0316(7) Uani 1 d . .
H38A H 0.9815(2) 0.6727(2) -0.52228(13) 0.038 Uiso 1 calc R .
H38B H 1.0580(2) 0.7115(2) -0.47599(13) 0.038 Uiso 1 calc R .
C38B C 0.9685(2) 0.7861(2) -0.47629(15) 0.0422(9) Uani 1 d . .
H38C H 0.9688(11) 0.8304(6) -0.5063(6) 0.063 Uiso 1 calc R .
H38D H 0.9946(7) 0.8128(8) -0.4372(4) 0.063 Uiso 1 calc R .
H38E H 0.9175(4) 0.7725(3) -0.4817(10) 0.063 Uiso 1 calc R .
C39 C 1.0565(2) 0.6211(2) -0.37766(12) 0.0244(7) Uani 1 d . .
C40 C 1.1110(2) 0.6865(2) -0.35147(12) 0.0261(7) Uani 1 d . .
H40 H 1.1167(2) 0.7320(2) -0.37722(12) 0.031 Uiso 1 calc R .
C41 C 1.2221(2) 0.7124(2) -0.05341(12) 0.0230(6) Uani 1 d . .
H41 H 1.2435(2) 0.7579(2) -0.02387(12) 0.028 Uiso 1 calc R .
C42 C 1.2574(2) 0.6905(2) -0.08828(11) 0.0219(6) Uani 1 d . .
H42 H 1.3055(2) 0.7147(2) -0.07894(11) 0.026 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'
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 Cu1 N3 179.80(9) . . ?
N1 Cu1 N2 88.73(9) . . ?
N3 Cu1 N2 91.41(9) . . ?
N1 Cu1 N4 90.82(9) . . ?
N3 Cu1 N4 89.05(9) . . ?
N2 Cu1 N4 179.37(9) . . ?
N6 Cu2 N5 89.04(14) . . ?
N6 Cu2 N8 177.1(2) . . ?
N5 Cu2 N8 93.25(14) . . ?
N6 Cu2 N7 93.17(15) . . ?
N5 Cu2 N7 176.1(2) . . ?
N8 Cu2 N7 84.45(14) . . ?
C4 N1 C1 106.8(2) . . ?
C4 N1 Cu1 127.6(2) . . ?
C1 N1 Cu1 125.6(2) . . ?
C9 N2 C6 106.0(2) . . ?
C9 N2 Cu1 125.4(2) . . ?
C6 N2 Cu1 128.3(2) . . ?
C14 N3 C11 105.7(2) . . ?
C14 N3 Cu1 128.1(2) . . ?
C11 N3 Cu1 126.2(2) . . ?
C19 N4 C16 105.5(2) . . ?
C19 N4 Cu1 126.8(2) . . ?
C16 N4 Cu1 127.7(2) . . ?
C21 N5 C24 109.5(2) . . ?
C21 N5 Cu2 122.5(2) . . ?
C24 N5 Cu2 127.4(2) . . ?
C26 N6 C29 105.4(2) . . ?
C26 N6 Cu2 129.5(2) . . ?
C29 N6 Cu2 125.0(2) . . ?
C31 N7 C34 108.7(2) . . ?
C31 N7 Cu2 121.7(2) . . ?
C34 N7 Cu2 129.2(2) . . ?
C36 N8 C39 104.7(2) . . ?
C36 N8 Cu2 131.6(2) . . ?
C39 N8 Cu2 123.7(2) . . ?
N1 C1 C20 125.1(3) . . ?
N1 C1 C2 111.4(3) . . ?
C20 C1 C2 123.3(3) . . ?
N1 C1 C2' 102.4(6) . . ?
C20 C1 C2' 129.7(5) . . ?
C3 C2 C1 105.8(3) . . ?
C3 C2 C2A 128.5(4) . . ?
C1 C2 C2A 125.7(5) . . ?
C3 C2' C2A' 135.5(15) . . ?
C3 C2' C1 105.8(10) . . ?
C2A' C2' C1 115.4(15) . . ?
C2 C2A C2B 112.1(4) . . ?
C2' C2A' C2B' 112.1(14) . . ?
C2' C3 C4 112.3(8) . . ?
C2 C3 C4 105.8(3) . . ?
C2' C3 C3A 119.1(9) . . ?
C2 C3 C3A 125.4(3) . . ?
C4 C3 C3A 128.1(3) . . ?
C3 C3A C3B 112.8(2) . . ?
N1 C4 C5 124.6(2) . . ?
N1 C4 C3 109.5(2) . . ?
C5 C4 C3 125.9(3) . . ?
C6 C5 C4 123.6(3) . . ?
C6 C5 C41 116.8(2) . . ?
C4 C5 C41 119.0(2) . . ?
N2 C6 C5 122.9(2) . . ?
N2 C6 C7' 108.9(10) . . ?
C5 C6 C7' 125.7(9) . . ?
N2 C6 C7 109.4(2) . . ?
C5 C6 C7 127.7(3) . . ?
C8 C7 C6 106.1(3) . . ?
C8 C7 C7A 123.3(4) . . ?
C6 C7 C7A 130.3(4) . . ?
C6 C7' C8 104.5(12) . . ?
C6 C7' C7A' 129.1(20) . . ?
C8 C7' C7A' 125.3(20) . . ?
C7 C7A C7B 113.9(5) . . ?
C7' C7A' C7B' 115.2(22) . . ?
C7 C8 C9 107.1(3) . . ?
C9 C8 C7' 103.2(10) . . ?
C7 C8 C8A 127.4(3) . . ?
C9 C8 C8A 125.1(2) . . ?
C7' C8 C8A 130.1(9) . . ?
C8 C8A C8B 112.5(2) . . ?
N2 C9 C10 125.1(2) . . ?
N2 C9 C8 110.8(2) . . ?
C10 C9 C8 123.7(2) . . ?
C11 C10 C9 126.4(2) . . ?
N3 C11 C10 124.6(2) . . ?
N3 C11 C12 110.4(2) . . ?
C10 C11 C12 125.0(2) . . ?
C13 C12 C11 106.7(2) . . ?
C13 C12 C12A 128.3(2) . . ?
C11 C12 C12A 124.7(2) . . ?
C12 C12A C12B 111.7(2) . . ?
C12 C13 C14 106.7(2) . . ?
C12 C13 C13A 128.1(3) . . ?
C14 C13 C13A 125.2(2) . . ?
C13 C13A C13B 113.5(2) . . ?
N3 C14 C15 124.2(2) . . ?
N3 C14 C13 110.5(2) . . ?
C15 C14 C13 125.3(2) . . ?
C14 C15 C16 126.4(3) . . ?
N4 C16 C15 123.8(2) . . ?
N4 C16 C17 110.2(2) . . ?
C15 C16 C17 125.9(3) . . ?
C18 C17 C16 107.0(2) . . ?
C18 C17 C17A 127.6(3) . . ?
C16 C17 C17A 125.4(3) . . ?
C17 C17A C17B 114.1(2) . . ?
C17 C18 C19 106.4(2) . . ?
C17 C18 C18A 127.8(3) . . ?
C19 C18 C18A 125.8(3) . . ?
C18 C18A C18B 112.6(3) . . ?
N4 C19 C20 123.7(3) . . ?
N4 C19 C18 110.8(2) . . ?
C20 C19 C18 125.4(3) . . ?
C19 C20 C1 126.8(3) . . ?
N5 C21 C40 126.6(3) . . ?
N5 C21 C22 107.6(2) . . ?
C40 C21 C22 125.7(3) . . ?
C23 C22 C21 108.2(2) . . ?
C23 C22 C22A 126.3(3) . . ?
C21 C22 C22A 125.3(2) . . ?
C22 C22A C22B 112.6(2) . . ?
C22 C23 C24 107.4(2) . . ?
C22 C23 C23A 123.2(2) . . ?
C24 C23 C23A 129.0(2) . . ?
C23 C23A C23B 111.7(3) . . ?
N5 C24 C25 123.3(2) . . ?
N5 C24 C23 107.2(2) . . ?
C25 C24 C23 129.5(2) . . ?
C24 C25 C26 124.6(2) . . ?
C24 C25 C42 116.4(2) . . ?
C26 C25 C42 118.5(2) . . ?
N6 C26 C25 123.7(2) . . ?
N6 C26 C27 110.9(2) . . ?
C25 C26 C27 125.4(2) . . ?
C28 C27 C26 106.1(2) . . ?
C28 C27 C27A 125.0(3) . . ?
C26 C27 C27A 128.2(3) . . ?
C27 C27A C27B 111.9(2) . . ?
C27 C28 C29 106.6(2) . . ?
C27 C28 C28A 128.3(3) . . ?
C29 C28 C28A 125.0(3) . . ?
C28 C28A C28B 114.0(2) . . ?
N6 C29 C30 125.8(2) . . ?
N6 C29 C28 110.8(2) . . ?
C30 C29 C28 123.4(2) . . ?
C29 C30 C31 129.2(3) . . ?
N7 C31 C30 124.7(2) . . ?
N7 C31 C32 108.1(2) . . ?
C30 C31 C32 127.2(3) . . ?
C33 C32 C31 107.7(2) . . ?
C33 C32 C32A 128.1(3) . . ?
C31 C32 C32A 124.2(3) . . ?
C32 C32A C32B 112.8(3) . . ?
C32 C33 C34 107.4(2) . . ?
C32 C33 C33A 128.0(3) . . ?
C34 C33 C33A 124.5(3) . . ?
C33 C33A C33B 113.0(3) . . ?
N7 C34 C35 124.1(3) . . ?
N7 C34 C33 108.1(2) . . ?
C35 C34 C33 127.7(3) . . ?
C36 C35 C34 126.5(3) . . ?
N8 C36 C35 123.7(3) . . ?
N8 C36 C37 111.8(2) . . ?
C35 C36 C37 124.4(3) . . ?
C38 C37 C36 105.4(2) . . ?
C38 C37 C37A 129.0(3) . . ?
C36 C37 C37A 125.6(3) . . ?
C37 C37A C37B 112.7(3) . . ?
C37 C38 C39 106.6(3) . . ?
C37 C38 C38A 128.5(3) . . ?
C39 C38 C38A 124.8(3) . . ?
C38 C38A C38B 113.1(3) . . ?
N8 C39 C40 124.7(3) . . ?
N8 C39 C38 111.4(2) . . ?
C40 C39 C38 123.9(3) . . ?
C21 C40 C39 129.3(3) . . ?
C42 C41 C5 123.8(3) . . ?
C41 C42 C25 123.4(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
Cu1 N1 1.994(2) . ?
Cu1 N3 1.994(2) . ?
Cu1 N2 2.002(2) . ?
Cu1 N4 2.013(2) . ?
Cu2 N6 1.969(4) . ?
Cu2 N5 2.045(4) . ?
Cu2 N8 2.072(4) . ?
Cu2 N7 2.128(4) . ?
N1 C4 1.366(4) . ?
N1 C1 1.374(4) . ?
N2 C9 1.371(3) . ?
N2 C6 1.381(3) . ?
N3 C14 1.373(3) . ?
N3 C11 1.375(3) . ?
N4 C19 1.371(3) . ?
N4 C16 1.376(3) . ?
N5 C21 1.378(3) . ?
N5 C24 1.384(3) . ?
N6 C26 1.361(3) . ?
N6 C29 1.380(3) . ?
N7 C31 1.375(3) . ?
N7 C34 1.376(3) . ?
N8 C36 1.366(4) . ?
N8 C39 1.369(4) . ?
C1 C20 1.385(4) . ?
C1 C2 1.417(6) . ?
C1 C2' 1.67(2) . ?
C2 C3 1.410(7) . ?
C2 C2A 1.506(6) . ?
C2' C3 1.13(2) . ?
C2' C2A' 1.503(9) . ?
C2A C2B 1.523(6) . ?
C2A' C2B' 1.541(9) . ?
C3 C4 1.463(4) . ?
C3 C3A 1.509(4) . ?
C3A C3B 1.526(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.404(4) . ?
C5 C41 1.478(4) . ?
C6 C7' 1.42(2) . ?
C6 C7 1.473(6) . ?
C7 C8 1.358(5) . ?
C7 C7A 1.509(5) . ?
C7' C8 1.45(3) . ?
C7' C7A' 1.493(10) . ?
C7A C7B 1.528(5) . ?
C7A' C7B' 1.539(10) . ?
C8 C9 1.438(4) . ?
C8 C8A 1.498(4) . ?
C8A C8B 1.522(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.448(4) . ?
C12 C13 1.358(4) . ?
C12 C12A 1.495(4) . ?
C12A C12B 1.530(4) . ?
C13 C14 1.449(4) . ?
C13 C13A 1.502(4) . ?
C13A C13B 1.520(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.441(4) . ?
C17 C18 1.359(4) . ?
C17 C17A 1.508(4) . ?
C17A C17B 1.522(4) . ?
C18 C19 1.438(4) . ?
C18 C18A 1.494(4) . ?
C18A C18B 1.534(5) . ?
C19 C20 1.381(4) . ?
C21 C40 1.382(4) . ?
C21 C22 1.437(4) . ?
C22 C23 1.371(4) . ?
C22 C22A 1.497(4) . ?
C22A C22B 1.524(4) . ?
C23 C24 1.452(4) . ?
C23 C23A 1.497(4) . ?
C23A C23B 1.524(4) . ?
C24 C25 1.398(4) . ?
C25 C26 1.425(4) . ?
C25 C42 1.488(4) . ?
C26 C27 1.471(4) . ?
C27 C28 1.357(4) . ?
C27 C27A 1.508(4) . ?
C27A C27B 1.528(4) . ?
C28 C29 1.455(4) . ?
C28 C28A 1.504(4) . ?
C28A C28B 1.519(4) . ?
C29 C30 1.385(4) . ?
C30 C31 1.389(4) . ?
C31 C32 1.430(4) . ?
C32 C33 1.372(4) . ?
C32 C32A 1.499(4) . ?
C32A C32B 1.531(5) . ?
C33 C34 1.432(4) . ?
C33 C33A 1.499(4) . ?
C33A C33B 1.510(5) . ?
C34 C35 1.387(4) . ?
C35 C36 1.387(4) . ?
C36 C37 1.459(4) . ?
C37 C38 1.361(4) . ?
C37 C37A 1.497(4) . ?
C37A C37B 1.519(4) . ?
C38 C39 1.452(4) . ?
C38 C38A 1.500(4) . ?
C38A C38B 1.516(4) . ?
C39 C40 1.387(4) . ?
C41 C42 1.336(4) . ?
