#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:44:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178441 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/62/4026277.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_4026277
loop_
_publ_author_name
'Giuseppe Pomarico'
'Sara Nardis'
'Roberto Paolesse'
'Owendi C. Ongayi'
'Brandy H. Courtney'
'Frank R. Fronczek'
'Maria Graça H. Vicente'
_publ_section_title
;
 Synthetic Routes to 5,10,15-Triaryl-tetrabenzocorroles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3765
_journal_page_last               3773
_journal_paper_doi               10.1021/jo200026u
_journal_volume                  76
_journal_year                    2011
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C53 H47 Cu N4, 0.25(C H Cl3)'
_chemical_formula_sum            'C53.25 H47.25 Cl0.75 Cu N4'
_chemical_formula_weight         833.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.353(8)
_cell_angle_beta                 99.477(10)
_cell_angle_gamma                91.920(8)
_cell_formula_units_Z            4
_cell_length_a                   14.545(3)
_cell_length_b                   14.937(3)
_cell_length_c                   19.953(5)
_cell_measurement_reflns_used    14044
_cell_measurement_temperature    110.0(5)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.546
_cell_volume                     4041.4(16)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110.0(5)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68509
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         15210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+5.6073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                8875
_reflns_number_total             15210
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo200026u_si_001.cif
_cod_data_source_block           Compound2a
_cod_original_cell_volume        4041.4(15)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4026277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.19561(4) 0.73482(3) 0.56673(3) 0.02853(15) Uani 1 1 d .
Cu2 Cu 0.34714(4) 0.79234(4) 0.87425(3) 0.04093(18) Uani 1 1 d .
N1 N 0.1954(2) 0.7845(2) 0.66777(17) 0.0314(9) Uani 1 1 d .
N2 N 0.2039(2) 0.8587(2) 0.55953(18) 0.0310(9) Uani 1 1 d .
N3 N 0.2120(2) 0.6670(2) 0.47079(17) 0.0280(8) Uani 1 1 d .
N4 N 0.1613(2) 0.6197(2) 0.58113(17) 0.0285(8) Uani 1 1 d .
N5 N 0.4179(3) 0.7987(3) 0.8037(2) 0.0508(11) Uani 1 1 d .
N6 N 0.3396(3) 0.6572(2) 0.8402(2) 0.0368(9) Uani 1 1 d .
N7 N 0.2954(3) 0.8052(2) 0.9581(2) 0.0387(9) Uani 1 1 d .
N8 N 0.3494(3) 0.9244(3) 0.8899(2) 0.0484(11) Uani 1 1 d .
C1 C 0.1643(3) 0.7199(3) 0.6963(2) 0.0324(10) Uani 1 1 d .
C2 C 0.1291(3) 0.7675(3) 0.7593(2) 0.0332(11) Uani 1 1 d .
C3 C 0.0843(3) 0.7251(3) 0.8063(2) 0.0375(11) Uani 1 1 d .
H3A H 0.1284 0.6856 0.8248 0.045 Uiso 1 1 calc R
H3B H 0.0277 0.6835 0.7774 0.045 Uiso 1 1 calc R
C4 C 0.0573(4) 0.8004(3) 0.8690(2) 0.0464(13) Uani 1 1 d .
H4A H 0.1134 0.8257 0.9071 0.056 Uiso 1 1 calc R
H4B H 0.0110 0.7715 0.8891 0.056 Uiso 1 1 calc R
C5 C 0.0162(4) 0.8810(3) 0.8470(3) 0.0514(14) Uani 1 1 d .
H5A H -0.0046 0.9264 0.8885 0.062 Uiso 1 1 calc R
H5B H -0.0391 0.8557 0.8082 0.062 Uiso 1 1 calc R
C6 C 0.0880(3) 0.9323(3) 0.8209(3) 0.0432(12) Uani 1 1 d .
H6A H 0.0568 0.9770 0.7991 0.052 Uiso 1 1 calc R
H6B H 0.1367 0.9691 0.8622 0.052 Uiso 1 1 calc R
C7 C 0.1331(3) 0.8622(3) 0.7661(2) 0.0345(11) Uani 1 1 d .
C8 C 0.1734(3) 0.8737(3) 0.7080(2) 0.0339(11) Uani 1 1 d .
C9 C 0.1859(3) 0.9502(3) 0.6833(2) 0.0336(11) Uani 1 1 d .
C10 C 0.2145(3) 0.9423(3) 0.6173(2) 0.0331(11) Uani 1 1 d .
C11 C 0.2616(3) 1.0150(3) 0.5991(2) 0.0328(10) Uani 1 1 d .
C12 C 0.2964(3) 1.1154(3) 0.6467(2) 0.0408(12) Uani 1 1 d .
H12A H 0.3381 1.1139 0.6908 0.049 Uiso 1 1 calc R
H12B H 0.2426 1.1507 0.6611 0.049 Uiso 1 1 calc R
C13 C 0.3493(6) 1.1655(4) 0.6072(4) 0.099(3) Uani 1 1 d .
H13A H 0.3053 1.2046 0.5882 0.119 Uiso 1 1 calc R
H13B H 0.3991 1.2099 0.6435 0.119 Uiso 1 1 calc R
C14 C 0.3893(7) 1.1164(5) 0.5534(4) 0.130(4) Uani 1 1 d .
H14A H 0.4501 1.1005 0.5752 0.155 Uiso 1 1 calc R
H14B H 0.4036 1.1600 0.5273 0.155 Uiso 1 1 calc R
C15 C 0.3417(4) 1.0272(3) 0.4984(2) 0.0448(13) Uani 1 1 d .
H15A H 0.3892 0.9859 0.4785 0.054 Uiso 1 1 calc R
H15B H 0.3027 1.0424 0.4585 0.054 Uiso 1 1 calc R
C16 C 0.2809(3) 0.9759(3) 0.5317(2) 0.0345(11) Uani 1 1 d .
C17 C 0.2426(3) 0.8782(3) 0.5055(2) 0.0327(11) Uani 1 1 d .
C18 C 0.2398(3) 0.8102(3) 0.4375(2) 0.0322(10) Uani 1 1 d .
C19 C 0.2140(3) 0.7121(3) 0.4196(2) 0.0302(10) Uani 1 1 d .
C20 C 0.1863(3) 0.6432(3) 0.3494(2) 0.0303(10) Uani 1 1 d .
C21 C 0.1698(3) 0.6561(3) 0.2762(2) 0.0396(12) Uani 1 1 d .
H21A H 0.2306 0.6600 0.2606 0.048 Uiso 1 1 calc R
H21B H 0.1415 0.7164 0.2796 0.048 Uiso 1 1 calc R
C22 C 0.1053(4) 0.5742(3) 0.2206(2) 0.0478(13) Uani 1 1 d .
H22A H 0.0405 0.5794 0.2296 0.057 Uiso 1 1 calc R
H22B H 0.1057 0.5777 0.1719 0.057 Uiso 1 1 calc R
C23 C 0.1372(4) 0.4800(3) 0.2244(2) 0.0484(13) Uani 1 1 d .
H23A H 0.2025 0.4757 0.2163 0.058 Uiso 1 1 calc R
H23B H 0.0974 0.4279 0.1858 0.058 Uiso 1 1 calc R
C24 C 0.1319(4) 0.4679(3) 0.2969(2) 0.0381(11) Uani 1 1 d .
H24A H 0.0662 0.4502 0.2981 0.046 Uiso 1 1 calc R
H24B H 0.1694 0.4158 0.3026 0.046 Uiso 1 1 calc R
C25 C 0.1680(3) 0.5576(3) 0.3585(2) 0.0297(10) Uani 1 1 d .
C26 C 0.1830(3) 0.5723(3) 0.4341(2) 0.0286(10) Uani 1 1 d .
C27 C 0.1684(3) 0.5035(3) 0.4681(2) 0.0291(10) Uani 1 1 d .
C28 C 0.1597(3) 0.5261(3) 0.5396(2) 0.0286(10) Uani 1 1 d .
C29 C 0.1498(3) 0.4694(3) 0.5856(2) 0.0302(10) Uani 1 1 d .
C30 C 0.1479(4) 0.3636(3) 0.5695(2) 0.0420(12) Uani 1 1 d .
H30A H 0.0858 0.3330 0.5417 0.050 Uiso 1 1 calc R
H30B H 0.1958 0.3385 0.5403 0.050 Uiso 1 1 calc R
C31 C 0.1673(6) 0.3413(3) 0.6389(3) 0.089(2) Uani 1 1 d .
H31A H 0.1473 0.2735 0.6282 0.106 Uiso 1 1 calc R
H31B H 0.2358 0.3500 0.6561 0.106 Uiso 1 1 calc R
C32 C 0.1255(5) 0.3934(3) 0.6947(3) 0.073(2) Uani 1 1 d .
H32A H 0.1473 0.3736 0.7371 0.088 Uiso 1 1 calc R
H32B H 0.0571 0.3765 0.6806 0.088 Uiso 1 1 calc R
C33 C 0.1431(4) 0.5001(3) 0.7173(2) 0.0379(11) Uani 1 1 d .
H33A H 0.0916 0.5299 0.7405 0.045 Uiso 1 1 calc R
H33B H 0.2022 0.5214 0.7527 0.045 Uiso 1 1 calc R
C34 C 0.1491(3) 0.5305(3) 0.6532(2) 0.0316(10) Uani 1 1 d .
C35 C 0.1595(3) 0.6248(3) 0.6495(2) 0.0301(10) Uani 1 1 d .
C36 C 0.1645(3) 1.0455(3) 0.7285(2) 0.0359(11) Uani 1 1 d .
C37 C 0.2127(4) 1.0882(3) 0.7976(2) 0.0430(12) Uani 1 1 d .
H37 H 0.2604 1.0570 0.8175 0.052 Uiso 1 1 calc R
C38 C 0.1918(4) 1.1773(3) 0.8387(3) 0.0496(14) Uani 1 1 d .
H38 H 0.2259 1.2070 0.8860 0.060 Uiso 1 1 calc R
C39 C 0.1219(4) 1.2218(3) 0.8104(3) 0.0554(15) Uani 1 1 d .
H39 H 0.1075 1.2821 0.8385 0.066 Uiso 1 1 calc R
C40 C 0.0725(4) 1.1795(3) 0.7417(3) 0.0536(14) Uani 1 1 d .
H40 H 0.0240 1.2103 0.7224 0.064 Uiso 1 1 calc R
C41 C 0.0940(4) 1.0912(3) 0.7006(3) 0.0457(13) Uani 1 1 d .
H41 H 0.0601 1.0621 0.6532 0.055 Uiso 1 1 calc R
C42 C 0.2617(3) 0.8441(3) 0.3785(2) 0.0334(11) Uani 1 1 d .
C43 C 0.2036(4) 0.9029(3) 0.3534(2) 0.0428(12) Uani 1 1 d .
H43 H 0.1509 0.9231 0.3748 0.051 Uiso 1 1 calc R
C44 C 0.2222(4) 0.9325(3) 0.2970(2) 0.0488(14) Uani 1 1 d .
H44 H 0.1813 0.9715 0.2791 0.059 Uiso 1 1 calc R
C45 C 0.3000(4) 0.9052(3) 0.2671(3) 0.0530(14) Uani 1 1 d .
H45 H 0.3129 0.9261 0.2290 0.064 Uiso 1 1 calc R
C46 C 0.3589(4) 0.8479(4) 0.2922(3) 0.0524(14) Uani 1 1 d .
H46 H 0.4126 0.8296 0.2717 0.063 Uiso 1 1 calc R
C47 C 0.3395(3) 0.8170(3) 0.3474(2) 0.0428(12) Uani 1 1 d .
H47 H 0.3799 0.7769 0.3643 0.051 Uiso 1 1 calc R
C48 C 0.1614(3) 0.4003(3) 0.4261(2) 0.0318(10) Uani 1 1 d .
C49 C 0.0754(3) 0.3468(3) 0.4048(2) 0.0369(11) Uani 1 1 d .
H49 H 0.0202 0.3764 0.4148 0.044 Uiso 1 1 calc R
C50 C 0.0700(4) 0.2501(3) 0.3688(3) 0.0508(14) Uani 1 1 d .
H50 H 0.0111 0.2137 0.3546 0.061 Uiso 1 1 calc R
C51 C 0.1490(5) 0.2074(3) 0.3540(3) 0.0612(17) Uani 1 1 d .
H51 H 0.1448 0.1413 0.3294 0.073 Uiso 1 1 calc R
C52 C 0.2347(4) 0.2592(4) 0.3744(3) 0.0561(15) Uani 1 1 d .
H52 H 0.2896 0.2289 0.3641 0.067 Uiso 1 1 calc R
C53 C 0.2408(4) 0.3557(3) 0.4100(2) 0.0421(12) Uani 1 1 d .
H53 H 0.3000 0.3917 0.4234 0.051 Uiso 1 1 calc R
C54 C 0.4265(3) 0.8835(4) 0.7934(3) 0.0560(15) Uani 1 1 d .
C55 C 0.4540(3) 0.8701(4) 0.7254(3) 0.0578(16) Uani 1 1 d .
C56 C 0.4709(4) 0.9422(4) 0.6895(4) 0.075(2) Uani 1 1 d .
H56A H 0.5122 0.9969 0.7240 0.090 Uiso 1 1 calc R
H56B H 0.4107 0.9653 0.6740 0.090 Uiso 1 1 calc R
C57 C 0.5168(5) 0.8983(4) 0.6239(4) 0.083(2) Uani 1 1 d .
H57A H 0.5153 0.9413 0.5949 0.100 Uiso 1 1 calc R
H57B H 0.5830 0.8899 0.6402 0.100 Uiso 1 1 calc R
C58 C 0.4653(4) 0.8031(5) 0.5781(4) 0.078(2) Uani 1 1 d .
H58A H 0.4913 0.7786 0.5336 0.094 Uiso 1 1 calc R
H58B H 0.3983 0.8110 0.5643 0.094 Uiso 1 1 calc R
C59 C 0.4747(4) 0.7309(4) 0.6196(3) 0.0590(16) Uani 1 1 d .
H59A H 0.4286 0.6754 0.5944 0.071 Uiso 1 1 calc R
H59B H 0.5381 0.7087 0.6211 0.071 Uiso 1 1 calc R
C60 C 0.4584(3) 0.7754(4) 0.6944(3) 0.0506(14) Uani 1 1 d .
C61 C 0.4347(3) 0.7281(3) 0.7431(3) 0.0461(13) Uani 1 1 d .
C62 C 0.4264(3) 0.6349(3) 0.7394(3) 0.0400(12) Uani 1 1 d .
C63 C 0.3901(3) 0.6034(3) 0.7914(2) 0.0365(11) Uani 1 1 d .
C64 C 0.3976(3) 0.5117(3) 0.8008(2) 0.0378(11) Uani 1 1 d .
C65 C 0.4519(3) 0.4319(3) 0.7639(3) 0.0446(12) Uani 1 1 d .
H65A H 0.5154 0.4576 0.7635 0.053 Uiso 1 1 calc R
H65B H 0.4199 0.4012 0.7135 0.053 Uiso 1 1 calc R
C66 C 0.4594(4) 0.3591(3) 0.8032(3) 0.0515(14) Uani 1 1 d .
H66A H 0.4825 0.3010 0.7734 0.062 Uiso 1 1 calc R
H66B H 0.5047 0.3848 0.8490 0.062 Uiso 1 1 calc R
C67 C 0.3649(4) 0.3353(3) 0.8181(3) 0.0486(13) Uani 1 1 d .
H67A H 0.3676 0.2807 0.8362 0.058 Uiso 1 1 calc R
H67B H 0.3179 0.3174 0.7731 0.058 Uiso 1 1 calc R
C68 C 0.3358(4) 0.4210(3) 0.8741(3) 0.0450(13) Uani 1 1 d .
H68A H 0.2696 0.4092 0.8774 0.054 Uiso 1 1 calc R
H68B H 0.3748 0.4305 0.9218 0.054 Uiso 1 1 calc R
C69 C 0.3480(3) 0.5088(3) 0.8528(2) 0.0369(11) Uani 1 1 d .
C70 C 0.3144(3) 0.6016(3) 0.8799(2) 0.0331(11) Uani 1 1 d .
C71 C 0.2658(3) 0.6345(3) 0.9364(2) 0.0336(11) Uani 1 1 d .
C72 C 0.2510(3) 0.7299(3) 0.9713(2) 0.0344(11) Uani 1 1 d .
C73 C 0.1938(3) 0.7670(3) 1.0234(2) 0.0370(11) Uani 1 1 d .
C74 C 0.1263(4) 0.7145(3) 1.0519(3) 0.0477(13) Uani 1 1 d .
H74A H 0.0726 0.6828 1.0129 0.057 Uiso 1 1 calc R
H74B H 0.1584 0.6650 1.0674 0.057 Uiso 1 1 calc R
C75 C 0.0909(5) 0.7810(3) 1.1142(3) 0.075(2) Uani 1 1 d .
H75A H 0.0369 0.7485 1.1243 0.091 Uiso 1 1 calc R
H75B H 0.1408 0.7987 1.1575 0.091 Uiso 1 1 calc R
C76 C 0.0616(4) 0.8686(3) 1.0984(3) 0.0691(18) Uani 1 1 d .
H76A H 0.0330 0.9079 1.1382 0.083 Uiso 1 1 calc R
H76B H 0.0136 0.8504 1.0540 0.083 Uiso 1 1 calc R
C77 C 0.1438(4) 0.9266(3) 1.0892(3) 0.0516(14) Uani 1 1 d .
H77A H 0.1201 0.9747 1.0677 0.062 Uiso 1 1 calc R
H77B H 0.1829 0.9602 1.1368 0.062 Uiso 1 1 calc R
C78 C 0.2022(3) 0.8635(3) 1.0417(2) 0.0368(11) Uani 1 1 d .
C79 C 0.2667(3) 0.8878(3) 1.0010(2) 0.0378(11) Uani 1 1 d .
C80 C 0.2984(3) 0.9809(3) 1.0041(3) 0.0410(12) Uani 1 1 d .
C81 C 0.3449(3) 0.9981(3) 0.9525(3) 0.0460(13) Uani 1 1 d .
C82 C 0.3932(4) 1.0822(3) 0.9499(3) 0.0560(15) Uani 1 1 d .
C83 C 0.4175(4) 1.1784(4) 1.0054(3) 0.0739(19) Uani 1 1 d .
H83A H 0.4661 1.1743 1.0451 0.089 Uiso 1 1 calc R
H83B H 0.3613 1.2004 1.0255 0.089 Uiso 1 1 calc R
C84 C 0.4535(6) 1.2497(4) 0.9729(4) 0.087(2) Uani 1 1 d .
H84A H 0.4845 1.3065 1.0124 0.105 Uiso 1 1 calc R
H84B H 0.3995 1.2696 0.9456 0.105 Uiso 1 1 calc R
C85 C 0.5225(5) 1.2107(5) 0.9231(5) 0.104(3) Uani 1 1 d .
H85A H 0.5416 1.2603 0.9037 0.124 Uiso 1 1 calc R
H85B H 0.5792 1.1967 0.9517 0.124 Uiso 1 1 calc R
C86 C 0.4851(4) 1.1241(4) 0.8624(4) 0.0667(18) Uani 1 1 d .
H86A H 0.5374 1.0923 0.8417 0.080 Uiso 1 1 calc R
H86B H 0.4442 1.1414 0.8244 0.080 Uiso 1 1 calc R
C87 C 0.4293(4) 1.0564(4) 0.8873(4) 0.0597(16) Uani 1 1 d .
C88 C 0.4036(4) 0.9587(4) 0.8520(3) 0.0567(16) Uani 1 1 d .
C89 C 0.4627(4) 0.5636(4) 0.6808(3) 0.0458(13) Uani 1 1 d .
C90 C 0.4039(4) 0.4978(4) 0.6248(3) 0.0497(13) Uani 1 1 d .
H90 H 0.3380 0.4981 0.6212 0.060 Uiso 1 1 calc R
C91 C 0.4420(5) 0.4299(5) 0.5725(3) 0.078(2) Uani 1 1 d .
H91 H 0.4021 0.3844 0.5332 0.093 Uiso 1 1 calc R
C92 C 0.5388(6) 0.4301(6) 0.5792(4) 0.089(2) Uani 1 1 d .
H92 H 0.5650 0.3843 0.5443 0.107 Uiso 1 1 calc R
C93 C 0.5959(5) 0.4949(6) 0.6351(5) 0.089(2) Uani 1 1 d .
H93 H 0.6618 0.4931 0.6394 0.107 Uiso 1 1 calc R
C94 C 0.5606(4) 0.5636(4) 0.6860(4) 0.0617(16) Uani 1 1 d .
H94 H 0.6015 0.6102 0.7239 0.074 Uiso 1 1 calc R
C95 C 0.2270(3) 0.5626(3) 0.9647(2) 0.0347(11) Uani 1 1 d .
C96 C 0.1400(4) 0.5136(3) 0.9317(2) 0.0409(12) Uani 1 1 d .
H96 H 0.1067 0.5243 0.8902 0.049 Uiso 1 1 calc R
C97 C 0.1012(4) 0.4494(3) 0.9585(3) 0.0517(14) Uani 1 1 d .
H97 H 0.0409 0.4177 0.9361 0.062 Uiso 1 1 calc R
C98 C 0.1489(5) 0.4311(3) 1.0171(3) 0.0600(16) Uani 1 1 d .
H98 H 0.1219 0.3869 1.0353 0.072 Uiso 1 1 calc R
C99 C 0.2363(5) 0.4770(4) 1.0498(3) 0.0683(17) Uani 1 1 d .
H99 H 0.2701 0.4633 1.0899 0.082 Uiso 1 1 calc R
C100 C 0.2757(4) 0.5440(3) 1.0238(3) 0.0532(14) Uani 1 1 d .
H100 H 0.3356 0.5763 1.0468 0.064 Uiso 1 1 calc R
C101 C 0.2789(4) 1.0643(3) 1.0630(3) 0.0457(13) Uani 1 1 d .
C102 C 0.3283(4) 1.0852(3) 1.1326(3) 0.0573(15) Uani 1 1 d .
H102 H 0.3740 1.0452 1.1432 0.069 Uiso 1 1 calc R
C103 C 0.3113(5) 1.1641(4) 1.1868(3) 0.0730(19) Uani 1 1 d .
H103 H 0.3453 1.1772 1.2342 0.088 Uiso 1 1 calc R
C104 C 0.2467(4) 1.2230(4) 1.1730(3) 0.0677(17) Uani 1 1 d .
H104 H 0.2355 1.2769 1.2104 0.081 Uiso 1 1 calc R
C105 C 0.1967(4) 1.2030(3) 1.1024(3) 0.0626(16) Uani 1 1 d .
H105 H 0.1514 1.2434 1.0921 0.075 Uiso 1 1 calc R
C106 C 0.2136(4) 1.1244(3) 1.0479(3) 0.0488(13) Uani 1 1 d .
H106 H 0.1804 1.1115 1.0002 0.059 Uiso 1 1 calc R
Cl1S Cl 0.9884(2) 0.1665(3) 0.5693(2) 0.0964(12) Uani 0.50 1 d P
Cl2S Cl 0.9937(4) -0.0402(4) 0.5078(3) 0.146(2) Uani 0.50 1 d P
Cl3S Cl 1.0806(4) 0.1008(3) 0.4637(3) 0.150(2) Uani 0.50 1 d P
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N4 Cu1 N2 166.80(15) . .
N4 Cu1 N1 81.97(14) . .
N2 Cu1 N1 91.59(14) . .
N4 Cu1 N3 90.70(14) . .
N2 Cu1 N3 97.35(14) . .
N1 Cu1 N3 168.31(14) . .
N8 Cu2 N5 81.46(17) . .
N8 Cu2 N7 91.62(17) . .
N5 Cu2 N7 168.22(17) . .
N8 Cu2 N6 169.46(17) . .
N5 Cu2 N6 91.02(16) . .
N7 Cu2 N6 96.98(15) . .
C1 N1 C8 107.7(3) . .
C1 N1 Cu1 114.3(3) . .
C8 N1 Cu1 128.9(3) . .
C10 N2 C17 107.3(3) . .
C10 N2 Cu1 124.9(3) . .
C17 N2 Cu1 121.9(3) . .
C26 N3 C19 107.3(3) . .
C26 N3 Cu1 125.3(3) . .
C19 N3 Cu1 121.7(3) . .
C35 N4 C28 109.3(3) . .
C35 N4 Cu1 116.0(3) . .
C28 N4 Cu1 132.4(3) . .
C54 N5 C61 109.1(4) . .
C54 N5 Cu2 116.1(4) . .
C61 N5 Cu2 130.4(3) . .
C63 N6 C70 107.3(3) . .
C63 N6 Cu2 125.2(3) . .
C70 N6 Cu2 123.0(3) . .
C79 N7 C72 107.3(4) . .
C79 N7 Cu2 125.6(3) . .
C72 N7 Cu2 123.6(3) . .
C88 N8 C81 107.4(4) . .
C88 N8 Cu2 115.8(3) . .
C81 N8 Cu2 129.4(3) . .
N1 C1 C2 109.6(3) . .
N1 C1 C35 112.9(4) . .
C2 C1 C35 136.2(4) . .
C7 C2 C1 107.2(4) . .
C7 C2 C3 124.2(4) . .
C1 C2 C3 128.3(4) . .
C2 C3 C4 111.9(4) . .
C2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
C2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C3 C4 C5 111.9(4) . .
C3 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
C3 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 C6 111.0(4) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C7 C6 C5 110.6(4) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C2 C7 C8 107.7(4) . .
C2 C7 C6 121.6(4) . .
C8 C7 C6 130.1(4) . .
C9 C8 N1 118.8(4) . .
C9 C8 C7 133.3(4) . .
N1 C8 C7 107.6(4) . .
C8 C9 C10 123.9(4) . .
C8 C9 C36 117.7(4) . .
C10 C9 C36 118.4(4) . .
N2 C10 C9 124.0(4) . .
N2 C10 C11 108.6(4) . .
C9 C10 C11 127.3(4) . .
C16 C11 C10 108.1(4) . .
C16 C11 C12 123.2(4) . .
C10 C11 C12 128.3(4) . .
C11 C12 C13 110.5(4) . .
C11 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C14 C13 C12 120.7(5) . .
C14 C13 H13A 107.2 . .
C12 C13 H13A 107.2 . .
C14 C13 H13B 107.2 . .
C12 C13 H13B 107.2 . .
H13A C13 H13B 106.8 . .
C13 C14 C15 121.7(6) . .
C13 C14 H14A 106.9 . .
C15 C14 H14A 106.9 . .
C13 C14 H14B 106.9 . .
C15 C14 H14B 106.9 . .
H14A C14 H14B 106.7 . .
C14 C15 C16 110.2(4) . .
C14 C15 H15A 109.6 . .
C16 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
C16 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C11 C16 C17 107.3(4) . .
C11 C16 C15 123.3(4) . .
C17 C16 C15 129.0(4) . .
N2 C17 C18 122.6(4) . .
N2 C17 C16 108.5(3) . .
C18 C17 C16 128.8(4) . .
C17 C18 C19 125.2(4) . .
C17 C18 C42 117.9(4) . .
C19 C18 C42 116.9(4) . .
N3 C19 C18 123.2(4) . .
N3 C19 C20 108.7(3) . .
C18 C19 C20 128.2(4) . .
C25 C20 C19 107.4(4) . .
C25 C20 C21 122.4(4) . .
C19 C20 C21 129.9(4) . .
C20 C21 C22 111.3(4) . .
C20 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
C20 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C23 C22 C21 110.5(4) . .
C23 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
C23 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C22 C23 C24 111.9(4) . .
C22 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
C22 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C25 C24 C23 111.7(4) . .
C25 C24 H24A 109.3 . .
C23 C24 H24A 109.3 . .
C25 C24 H24B 109.3 . .
C23 C24 H24B 109.3 . .
H24A C24 H24B 107.9 . .
C20 C25 C26 107.8(4) . .
C20 C25 C24 123.4(4) . .
C26 C25 C24 128.7(4) . .
N3 C26 C27 124.2(4) . .
N3 C26 C25 108.8(3) . .
C27 C26 C25 127.0(4) . .
C28 C27 C26 123.7(4) . .
C28 C27 C48 116.4(4) . .
C26 C27 C48 119.9(4) . .
N4 C28 C27 119.9(4) . .
N4 C28 C29 107.0(3) . .
C27 C28 C29 133.1(4) . .
C34 C29 C28 107.6(3) . .
C34 C29 C30 122.3(4) . .
C28 C29 C30 130.0(4) . .
C31 C30 C29 109.7(4) . .
C31 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C31 C30 H30B 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
C32 C31 C30 117.3(5) . .
C32 C31 H31A 108.0 . .
C30 C31 H31A 108.0 . .
C32 C31 H31B 108.0 . .
C30 C31 H31B 108.0 . .
H31A C31 H31B 107.2 . .
C31 C32 C33 116.7(5) . .
C31 C32 H32A 108.1 . .
C33 C32 H32A 108.1 . .
C31 C32 H32B 108.1 . .
C33 C32 H32B 108.1 . .
H32A C32 H32B 107.3 . .
C34 C33 C32 110.2(4) . .
C34 C33 H33A 109.6 . .
C32 C33 H33A 109.6 . .
C34 C33 H33B 109.6 . .
C32 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C29 C34 C35 106.8(4) . .
C29 C34 C33 124.4(4) . .
C35 C34 C33 128.8(4) . .
N4 C35 C1 112.5(4) . .
N4 C35 C34 109.1(3) . .
C1 C35 C34 138.3(4) . .
C37 C36 C41 119.2(4) . .
C37 C36 C9 121.3(4) . .
C41 C36 C9 119.5(4) . .
C36 C37 C38 120.3(5) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 119.9(5) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 120.4(5) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 119.7(5) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C36 C41 C40 120.5(5) . .
C36 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C43 C42 C47 118.8(4) . .
C43 C42 C18 120.0(4) . .
C47 C42 C18 121.1(4) . .
C42 C43 C44 120.3(5) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C45 C44 C43 119.9(5) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 120.3(5) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 119.8(5) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C46 C47 C42 120.8(5) . .
C46 C47 H47 119.6 . .
C42 C47 H47 119.6 . .
C53 C48 C49 118.8(4) . .
C53 C48 C27 120.7(4) . .
C49 C48 C27 120.4(4) . .
C50 C49 C48 120.2(5) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C51 C50 C49 120.1(5) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C52 120.6(5) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C51 C52 C53 119.7(5) . .
C51 C52 H52 120.2 . .
C53 C52 H52 120.2 . .
C52 C53 C48 120.6(5) . .
C52 C53 H53 119.7 . .
C48 C53 H53 119.7 . .
N5 C54 C55 109.0(5) . .
N5 C54 C88 111.8(5) . .
C55 C54 C88 139.2(4) . .
C60 C55 C54 107.2(4) . .
C60 C55 C56 123.6(5) . .
C54 C55 C56 129.1(5) . .
C55 C56 C57 110.4(5) . .
C55 C56 H56A 109.6 . .
C57 C56 H56A 109.6 . .
C55 C56 H56B 109.6 . .
C57 C56 H56B 109.6 . .
H56A C56 H56B 108.1 . .
C58 C57 C56 110.2(5) . .
C58 C57 H57A 109.6 . .
C56 C57 H57A 109.6 . .
C58 C57 H57B 109.6 . .
C56 C57 H57B 109.6 . .
H57A C57 H57B 108.1 . .
C57 C58 C59 110.9(5) . .
C57 C58 H58A 109.5 . .
C59 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 108.1 . .
C60 C59 C58 110.4(5) . .
C60 C59 H59A 109.6 . .
C58 C59 H59A 109.6 . .
C60 C59 H59B 109.6 . .
C58 C59 H59B 109.6 . .
H59A C59 H59B 108.1 . .
C55 C60 C61 108.1(5) . .
C55 C60 C59 123.9(4) . .
C61 C60 C59 127.6(5) . .
C62 C61 N5 120.2(4) . .
C62 C61 C60 133.2(5) . .
N5 C61 C60 106.5(4) . .
C61 C62 C63 123.1(4) . .
C61 C62 C89 118.3(4) . .
C63 C62 C89 118.5(4) . .
N6 C63 C62 124.3(4) . .
N6 C63 C64 109.2(4) . .
C62 C63 C64 126.5(4) . .
C69 C64 C63 107.5(4) . .
C69 C64 C65 123.8(4) . .
C63 C64 C65 128.6(4) . .
C64 C65 C66 110.1(4) . .
C64 C65 H65A 109.6 . .
C66 C65 H65A 109.6 . .
C64 C65 H65B 109.6 . .
C66 C65 H65B 109.6 . .
H65A C65 H65B 108.1 . .
C67 C66 C65 109.9(4) . .
C67 C66 H66A 109.7 . .
C65 C66 H66A 109.7 . .
C67 C66 H66B 109.7 . .
C65 C66 H66B 109.7 . .
H66A C66 H66B 108.2 . .
C66 C67 C68 110.0(4) . .
C66 C67 H67A 109.7 . .
C68 C67 H67A 109.7 . .
C66 C67 H67B 109.7 . .
C68 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
C69 C68 C67 109.8(4) . .
C69 C68 H68A 109.7 . .
C67 C68 H68A 109.7 . .
C69 C68 H68B 109.7 . .
C67 C68 H68B 109.7 . .
H68A C68 H68B 108.2 . .
C64 C69 C70 107.2(4) . .
C64 C69 C68 122.4(4) . .
C70 C69 C68 130.4(4) . .
N6 C70 C71 123.2(4) . .
N6 C70 C69 108.7(4) . .
C71 C70 C69 128.1(4) . .
C70 C71 C72 126.6(4) . .
C70 C71 C95 117.3(4) . .
C72 C71 C95 116.1(4) . .
N7 C72 C71 122.1(4) . .
N7 C72 C73 108.6(4) . .
C71 C72 C73 129.3(4) . .
C78 C73 C72 108.2(4) . .
C78 C73 C74 122.4(4) . .
C72 C73 C74 129.2(4) . .
C75 C74 C73 111.3(4) . .
C75 C74 H74A 109.4 . .
C73 C74 H74A 109.4 . .
C75 C74 H74B 109.4 . .
C73 C74 H74B 109.4 . .
H74A C74 H74B 108.0 . .
C76 C75 C74 111.1(5) . .
C76 C75 H75A 109.4 . .
C74 C75 H75A 109.4 . .
C76 C75 H75B 109.4 . .
C74 C75 H75B 109.4 . .
H75A C75 H75B 108.0 . .
C75 C76 C77 112.0(5) . .
C75 C76 H76A 109.2 . .
C77 C76 H76A 109.2 . .
C75 C76 H76B 109.2 . .
C77 C76 H76B 109.2 . .
H76A C76 H76B 107.9 . .
C78 C77 C76 110.5(4) . .
C78 C77 H77A 109.6 . .
C76 C77 H77A 109.6 . .
C78 C77 H77B 109.6 . .
C76 C77 H77B 109.6 . .
H77A C77 H77B 108.1 . .
C73 C78 C79 107.1(4) . .
C73 C78 C77 123.4(4) . .
C79 C78 C77 129.1(4) . .
N7 C79 C80 124.4(4) . .
N7 C79 C78 108.8(4) . .
C80 C79 C78 126.9(4) . .
C81 C80 C79 122.8(4) . .
C81 C80 C101 117.8(4) . .
C79 C80 C101 119.3(4) . .
N8 C81 C80 119.6(4) . .
N8 C81 C82 108.3(5) . .
C80 C81 C82 132.1(5) . .
C87 C82 C81 106.7(5) . .
C87 C82 C83 121.9(5) . .
C81 C82 C83 130.8(6) . .
C82 C83 C84 111.1(5) . .
C82 C83 H83A 109.4 . .
C84 C83 H83A 109.4 . .
C82 C83 H83B 109.4 . .
C84 C83 H83B 109.4 . .
H83A C83 H83B 108.0 . .
C83 C84 C85 113.5(6) . .
C83 C84 H84A 108.9 . .
C85 C84 H84A 108.9 . .
C83 C84 H84B 108.9 . .
C85 C84 H84B 108.9 . .
H84A C84 H84B 107.7 . .
C86 C85 C84 114.2(5) . .
C86 C85 H85A 108.7 . .
C84 C85 H85A 108.7 . .
C86 C85 H85B 108.7 . .
C84 C85 H85B 108.7 . .
H85A C85 H85B 107.6 . .
C85 C86 C87 110.6(6) . .
C85 C86 H86A 109.5 . .
C87 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 108.1 . .
C82 C87 C88 107.7(5) . .
C82 C87 C86 124.6(5) . .
C88 C87 C86 127.7(6) . .
N8 C88 C87 109.7(5) . .
N8 C88 C54 111.2(4) . .
C87 C88 C54 138.6(5) . .
C90 C89 C94 120.3(5) . .
C90 C89 C62 121.9(4) . .
C94 C89 C62 117.8(5) . .
C89 C90 C91 119.5(6) . .
C89 C90 H90 120.2 . .
C91 C90 H90 120.2 . .
C92 C91 C90 119.3(7) . .
C92 C91 H91 120.4 . .
C90 C91 H91 120.4 . .
C93 C92 C91 120.5(7) . .
C93 C92 H92 119.8 . .
C91 C92 H92 119.8 . .
C92 C93 C94 121.5(7) . .
C92 C93 H93 119.3 . .
C94 C93 H93 119.3 . .
C93 C94 C89 118.9(7) . .
C93 C94 H94 120.5 . .
C89 C94 H94 120.5 . .
C100 C95 C96 118.8(4) . .
C100 C95 C71 121.3(4) . .
C96 C95 C71 119.8(4) . .
C97 C96 C95 120.8(5) . .
C97 C96 H96 119.6 . .
C95 C96 H96 119.6 . .
C98 C97 C96 120.5(5) . .
C98 C97 H97 119.8 . .
C96 C97 H97 119.8 . .
C97 C98 C99 119.9(5) . .
C97 C98 H98 120.1 . .
C99 C98 H98 120.1 . .
C98 C99 C100 120.1(5) . .
C98 C99 H99 119.9 . .
C100 C99 H99 119.9 . .
C95 C100 C99 119.8(5) . .
C95 C100 H100 120.1 . .
C99 C100 H100 120.1 . .
C102 C101 C106 119.3(5) . .
C102 C101 C80 120.7(4) . .
C106 C101 C80 120.0(4) . .
C103 C102 C101 120.4(5) . .
C103 C102 H102 119.8 . .
C101 C102 H102 119.8 . .
C104 C103 C102 121.1(5) . .
C104 C103 H103 119.5 . .
C102 C103 H103 119.5 . .
C103 C104 C105 119.1(5) . .
C103 C104 H104 120.5 . .
C105 C104 H104 120.5 . .
C106 C105 C104 120.1(5) . .
C106 C105 H105 119.9 . .
C104 C105 H105 119.9 . .
C105 C106 C101 120.1(5) . .
C105 C106 H106 120.0 . .
C101 C106 H106 120.0 . .
Cl2S Cl2S Cl3S 142.9(8) 2_756 2_756
Cl2S Cl2S Cl1S 117.3(6) 2_756 2_756
Cl3S Cl2S Cl1S 88.5(3) 2_756 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.894(3) .
Cu1 N2 1.902(3) .
Cu1 N1 1.917(3) .
Cu1 N3 1.922(3) .
Cu2 N8 1.896(4) .
Cu2 N5 1.899(4) .
Cu2 N7 1.904(4) .
Cu2 N6 1.910(3) .
N1 C1 1.364(5) .
N1 C8 1.400(5) .
N2 C10 1.391(5) .
N2 C17 1.396(5) .
N3 C26 1.386(5) .
N3 C19 1.393(5) .
N4 C35 1.348(5) .
N4 C28 1.379(5) .
N5 C54 1.350(6) .
N5 C61 1.394(6) .
N6 C63 1.383(6) .
N6 C70 1.392(5) .
N7 C79 1.385(6) .
N7 C72 1.395(5) .
N8 C88 1.368(6) .
N8 C81 1.392(6) .
C1 C2 1.422(6) .
C1 C35 1.425(5) .
C2 C7 1.377(6) .
C2 C3 1.501(6) .
C3 C4 1.513(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.514(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.526(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.511(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.435(6) .
C8 C9 1.396(6) .
C9 C10 1.417(6) .
C9 C36 1.500(6) .
C10 C11 1.435(6) .
C11 C16 1.368(6) .
C11 C12 1.516(6) .
C12 C13 1.518(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.328(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.492(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.510(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.443(6) .
C17 C18 1.409(6) .
C18 C19 1.415(5) .
C18 C42 1.494(6) .
C19 C20 1.436(6) .
C20 C25 1.369(5) .
C20 C21 1.514(6) .
C21 C22 1.528(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.517(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.526(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.512(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.433(6) .
C26 C27 1.426(6) .
C27 C28 1.387(6) .
C27 C48 1.495(5) .
C28 C29 1.451(6) .
C29 C34 1.371(6) .
C29 C30 1.509(5) .
C30 C31 1.508(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.387(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.513(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.500(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.437(5) .
C36 C37 1.378(6) .
C36 C41 1.387(6) .
C37 C38 1.400(6) .
C37 H37 0.9500 .
C38 C39 1.373(7) .
C38 H38 0.9500 .
C39 C40 1.376(7) .
C39 H39 0.9500 .
C40 C41 1.393(6) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.388(6) .
C42 C47 1.390(6) .
C43 C44 1.394(6) .
C43 H43 0.9500 .
C44 C45 1.379(7) .
C44 H44 0.9500 .
C45 C46 1.377(7) .
C45 H45 0.9500 .
C46 C47 1.386(6) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C53 1.386(6) .
C48 C49 1.389(6) .
C49 C50 1.388(6) .
C49 H49 0.9500 .
C50 C51 1.362(7) .
C50 H50 0.9500 .
C51 C52 1.374(8) .
C51 H51 0.9500 .
C52 C53 1.384(6) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.434(8) .
C54 C88 1.437(8) .
C55 C60 1.362(7) .
C55 C56 1.503(6) .
C56 C57 1.537(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.517(9) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.550(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.492(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.445(6) .
C61 C62 1.371(6) .
C62 C63 1.431(6) .
C62 C89 1.495(7) .
C63 C64 1.445(6) .
C64 C69 1.368(6) .
C64 C65 1.512(6) .
C65 C66 1.525(6) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.508(7) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.535(6) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.515(6) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.454(6) .
C70 C71 1.397(6) .
C71 C72 1.416(6) .
C71 C95 1.495(6) .
C72 C73 1.427(6) .
C73 C78 1.367(6) .
C73 C74 1.521(6) .
C74 C75 1.505(7) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.499(7) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.522(7) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.505(6) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.444(6) .
C79 C80 1.428(6) .
C80 C81 1.404(7) .
C80 C101 1.492(7) .
C81 C82 1.437(6) .
C82 C87 1.382(8) .
C82 C83 1.500(7) .
C83 C84 1.528(8) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.529(10) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.479(9) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.525(7) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.412(7) .
C89 C90 1.373(7) .
C89 C94 1.411(7) .
C90 C91 1.409(7) .
C90 H90 0.9500 .
C91 C92 1.393(10) .
C91 H91 0.9500 .
C92 C93 1.354(10) .
C92 H92 0.9500 .
C93 C94 1.377(9) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C100 1.384(6) .
C95 C96 1.390(6) .
C96 C97 1.382(6) .
C96 H96 0.9500 .
C97 C98 1.367(7) .
C97 H97 0.9500 .
C98 C99 1.377(8) .
C98 H98 0.9500 .
C99 C100 1.409(7) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C101 C102 1.388(7) .
C101 C106 1.390(7) .
C102 C103 1.386(8) .
C102 H102 0.9500 .
C103 C104 1.363(8) .
C103 H103 0.9500 .
C104 C105 1.408(8) .
C104 H104 0.9500 .
C105 C106 1.387(7) .
C105 H105 0.9500 .
C106 H106 0.9500 .
Cl1S Cl2S 2.081(7) 2_756
Cl2S Cl2S 1.345(9) 2_756
Cl2S Cl3S 1.666(7) 2_756
Cl2S Cl1S 2.081(7) 2_756
Cl3S Cl2S 1.666(7) 2_756
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N4 Cu1 N1 C1 -5.7(3)
N2 Cu1 N1 C1 162.7(3)
N3 Cu1 N1 C1 -57.3(8)
N4 Cu1 N1 C8 -148.2(4)
N2 Cu1 N1 C8 20.3(4)
N3 Cu1 N1 C8 160.2(6)
N4 Cu1 N2 C10 65.6(8)
N1 Cu1 N2 C10 5.2(4)
N3 Cu1 N2 C10 -167.3(3)
N4 Cu1 N2 C17 -145.0(6)
N1 Cu1 N2 C17 154.6(3)
N3 Cu1 N2 C17 -17.8(3)
N4 Cu1 N3 C26 12.1(3)
N2 Cu1 N3 C26 -157.4(3)
N1 Cu1 N3 C26 63.0(8)
N4 Cu1 N3 C19 162.0(3)
N2 Cu1 N3 C19 -7.5(3)
N1 Cu1 N3 C19 -147.1(6)
N2 Cu1 N4 C35 -65.5(7)
N1 Cu1 N4 C35 -4.1(3)
N3 Cu1 N4 C35 166.7(3)
N2 Cu1 N4 C28 133.5(6)
N1 Cu1 N4 C28 -165.2(4)
N3 Cu1 N4 C28 5.7(4)
N8 Cu2 N5 C54 -6.6(4)
N7 Cu2 N5 C54 -61.1(10)
N6 Cu2 N5 C54 166.0(4)
N8 Cu2 N5 C61 -160.2(5)
N7 Cu2 N5 C61 145.3(7)
N6 Cu2 N5 C61 12.4(4)
N8 Cu2 N6 C63 54.9(11)
N5 Cu2 N6 C63 10.6(4)
N7 Cu2 N6 C63 -160.7(4)
N8 Cu2 N6 C70 -152.1(8)
N5 Cu2 N6 C70 163.6(4)
N7 Cu2 N6 C70 -7.7(4)
N8 Cu2 N7 C79 5.8(4)
N5 Cu2 N7 C79 59.5(10)
N6 Cu2 N7 C79 -168.1(4)
N8 Cu2 N7 C72 162.2(4)
N5 Cu2 N7 C72 -144.2(7)
N6 Cu2 N7 C72 -11.7(4)
N5 Cu2 N8 C88 -6.0(4)
N7 Cu2 N8 C88 164.5(4)
N6 Cu2 N8 C88 -50.8(11)
N5 Cu2 N8 C81 -151.9(4)
N7 Cu2 N8 C81 18.5(4)
N6 Cu2 N8 C81 163.3(8)
C8 N1 C1 C2 -5.1(5)
Cu1 N1 C1 C2 -155.2(3)
C8 N1 C1 C35 164.1(4)
Cu1 N1 C1 C35 14.0(5)
N1 C1 C2 C7 4.2(5)
C35 C1 C2 C7 -161.4(5)
N1 C1 C2 C3 177.2(4)
C35 C1 C2 C3 11.6(9)
C7 C2 C3 C4 -8.8(6)
C1 C2 C3 C4 179.3(4)
C2 C3 C4 C5 40.7(6)
C3 C4 C5 C6 -63.1(5)
C4 C5 C6 C7 49.5(6)
C1 C2 C7 C8 -1.6(5)
C3 C2 C7 C8 -174.9(4)
C1 C2 C7 C6 170.8(4)
C3 C2 C7 C6 -2.6(7)
C5 C6 C7 C2 -17.9(6)
C5 C6 C7 C8 152.5(5)
C1 N1 C8 C9 -170.9(4)
Cu1 N1 C8 C9 -26.6(6)
C1 N1 C8 C7 4.0(5)
Cu1 N1 C8 C7 148.3(3)
C2 C7 C8 C9 172.5(5)
C6 C7 C8 C9 1.0(9)
C2 C7 C8 N1 -1.5(5)
C6 C7 C8 N1 -172.9(4)
N1 C8 C9 C10 3.8(7)
C7 C8 C9 C10 -169.5(5)
N1 C8 C9 C36 -178.2(4)
C7 C8 C9 C36 8.4(8)
C17 N2 C10 C9 -178.3(4)
Cu1 N2 C10 C9 -25.2(6)
C17 N2 C10 C11 -0.5(5)
Cu1 N2 C10 C11 152.6(3)
C8 C9 C10 N2 22.4(7)
C36 C9 C10 N2 -155.6(4)
C8 C9 C10 C11 -154.9(5)
C36 C9 C10 C11 27.1(7)
N2 C10 C11 C16 -1.1(5)
C9 C10 C11 C16 176.6(4)
N2 C10 C11 C12 -174.1(4)
C9 C10 C11 C12 3.6(8)
C16 C11 C12 C13 3.2(7)
C10 C11 C12 C13 175.3(5)
C11 C12 C13 C14 -24.5(10)
C12 C13 C14 C15 41.4(13)
C13 C14 C15 C16 -32.0(11)
C10 C11 C16 C17 2.2(5)
C12 C11 C16 C17 175.6(4)
C10 C11 C16 C15 -171.3(4)
C12 C11 C16 C15 2.2(7)
C14 C15 C16 C11 10.0(8)
C14 C15 C16 C17 -162.0(6)
C10 N2 C17 C18 -176.8(4)
Cu1 N2 C17 C18 29.1(6)
C10 N2 C17 C16 1.9(5)
Cu1 N2 C17 C16 -152.2(3)
C11 C16 C17 N2 -2.6(5)
C15 C16 C17 N2 170.4(4)
C11 C16 C17 C18 176.0(4)
C15 C16 C17 C18 -11.0(8)
N2 C17 C18 C19 -11.9(7)
C16 C17 C18 C19 169.7(4)
N2 C17 C18 C42 165.4(4)
C16 C17 C18 C42 -13.0(7)
C26 N3 C19 C18 179.4(4)
Cu1 N3 C19 C18 24.8(6)
C26 N3 C19 C20 -0.5(5)
Cu1 N3 C19 C20 -155.1(3)
C17 C18 C19 N3 -17.5(7)
C42 C18 C19 N3 165.2(4)
C17 C18 C19 C20 162.4(4)
C42 C18 C19 C20 -14.9(7)
N3 C19 C20 C25 -0.1(5)
C18 C19 C20 C25 180.0(4)
N3 C19 C20 C21 174.8(4)
C18 C19 C20 C21 -5.1(8)
C25 C20 C21 C22 17.2(6)
C19 C20 C21 C22 -157.0(4)
C20 C21 C22 C23 -48.1(5)
C21 C22 C23 C24 63.0(6)
C22 C23 C24 C25 -42.9(6)
C19 C20 C25 C26 0.6(5)
C21 C20 C25 C26 -174.7(4)
C19 C20 C25 C24 176.8(4)
C21 C20 C25 C24 1.4(7)
C23 C24 C25 C20 11.3(6)
C23 C24 C25 C26 -173.4(4)
C19 N3 C26 C27 -177.3(4)
Cu1 N3 C26 C27 -23.9(6)
C19 N3 C26 C25 0.9(4)
Cu1 N3 C26 C25 154.4(3)
C20 C25 C26 N3 -1.0(5)
C24 C25 C26 N3 -176.9(4)
C20 C25 C26 C27 177.2(4)
C24 C25 C26 C27 1.3(7)
N3 C26 C27 C28 16.0(7)
C25 C26 C27 C28 -161.9(4)
N3 C26 C27 C48 -164.2(4)
C25 C26 C27 C48 17.9(7)
C35 N4 C28 C27 -175.0(4)
Cu1 N4 C28 C27 -13.0(6)
C35 N4 C28 C29 4.0(5)
Cu1 N4 C28 C29 166.0(3)
C26 C27 C28 N4 2.5(6)
C48 C27 C28 N4 -177.2(4)
C26 C27 C28 C29 -176.2(4)
C48 C27 C28 C29 4.0(7)
N4 C28 C29 C34 -2.1(5)
C27 C28 C29 C34 176.8(5)
N4 C28 C29 C30 -177.3(4)
C27 C28 C29 C30 1.5(8)
C34 C29 C30 C31 -12.7(7)
C28 C29 C30 C31 161.9(5)
C29 C30 C31 C32 41.0(8)
C30 C31 C32 C33 -54.8(9)
C31 C32 C33 C34 34.9(8)
C28 C29 C34 C35 -0.5(5)
C30 C29 C34 C35 175.2(4)
C28 C29 C34 C33 -178.0(4)
C30 C29 C34 C33 -2.3(7)
C32 C33 C34 C29 -7.1(7)
C32 C33 C34 C35 176.0(5)
C28 N4 C35 C1 177.9(4)
Cu1 N4 C35 C1 12.7(5)
C28 N4 C35 C34 -4.4(5)
Cu1 N4 C35 C34 -169.7(3)
N1 C1 C35 N4 -17.1(5)
C2 C1 C35 N4 148.1(5)
N1 C1 C35 C34 166.3(5)
C2 C1 C35 C34 -28.5(9)
C29 C34 C35 N4 3.0(5)
C33 C34 C35 N4 -179.6(4)
C29 C34 C35 C1 179.8(5)
C33 C34 C35 C1 -2.9(9)
C8 C9 C36 C37 61.2(6)
C10 C9 C36 C37 -120.8(5)
C8 C9 C36 C41 -117.9(5)
C10 C9 C36 C41 60.2(6)
C41 C36 C37 C38 -1.2(7)
C9 C36 C37 C38 179.8(4)
C36 C37 C38 C39 1.1(7)
C37 C38 C39 C40 -0.4(7)
C38 C39 C40 C41 -0.3(7)
C37 C36 C41 C40 0.5(7)
C9 C36 C41 C40 179.6(4)
C39 C40 C41 C36 0.2(7)
C17 C18 C42 C43 -64.7(6)
C19 C18 C42 C43 112.9(5)
C17 C18 C42 C47 115.9(5)
C19 C18 C42 C47 -66.6(6)
C47 C42 C43 C44 1.3(6)
C18 C42 C43 C44 -178.1(4)
C42 C43 C44 C45 -1.6(7)
C43 C44 C45 C46 0.7(8)
C44 C45 C46 C47 0.4(8)
C45 C46 C47 C42 -0.7(7)
C43 C42 C47 C46 -0.2(7)
C18 C42 C47 C46 179.3(4)
C28 C27 C48 C53 -103.9(5)
C26 C27 C48 C53 76.3(5)
C28 C27 C48 C49 73.8(5)
C26 C27 C48 C49 -106.0(5)
C53 C48 C49 C50 0.9(6)
C27 C48 C49 C50 -176.9(4)
C48 C49 C50 C51 -0.3(7)
C49 C50 C51 C52 0.1(8)
C50 C51 C52 C53 -0.4(8)
C51 C52 C53 C48 1.0(8)
C49 C48 C53 C52 -1.2(7)
C27 C48 C53 C52 176.5(4)
C61 N5 C54 C55 -2.6(6)
Cu2 N5 C54 C55 -161.7(3)
C61 N5 C54 C88 176.0(4)
Cu2 N5 C54 C88 16.9(6)
N5 C54 C55 C60 2.0(6)
C88 C54 C55 C60 -176.0(6)
N5 C54 C55 C56 178.9(5)
C88 C54 C55 C56 0.9(11)
C60 C55 C56 C57 -14.1(8)
C54 C55 C56 C57 169.4(6)
C55 C56 C57 C58 47.4(7)
C56 C57 C58 C59 -64.9(6)
C57 C58 C59 C60 45.2(6)
C54 C55 C60 C61 -0.6(6)
C56 C55 C60 C61 -177.7(5)
C54 C55 C60 C59 173.2(5)
C56 C55 C60 C59 -3.9(9)
C58 C59 C60 C55 -11.6(7)
C58 C59 C60 C61 161.0(5)
C54 N5 C61 C62 -177.5(4)
Cu2 N5 C61 C62 -22.4(7)
C54 N5 C61 C60 2.2(6)
Cu2 N5 C61 C60 157.2(4)
C55 C60 C61 C62 178.7(5)
C59 C60 C61 C62 5.1(9)
C55 C60 C61 N5 -0.9(6)
C59 C60 C61 N5 -174.5(5)
N5 C61 C62 C63 7.8(7)
C60 C61 C62 C63 -171.8(5)
N5 C61 C62 C89 -168.3(4)
C60 C61 C62 C89 12.2(8)
C70 N6 C63 C62 178.3(4)
Cu2 N6 C63 C62 -25.2(6)
C70 N6 C63 C64 -0.4(5)
Cu2 N6 C63 C64 156.2(3)
C61 C62 C63 N6 16.1(7)
C89 C62 C63 N6 -167.9(4)
C61 C62 C63 C64 -165.5(5)
C89 C62 C63 C64 10.5(7)
N6 C63 C64 C69 2.7(5)
C62 C63 C64 C69 -175.9(4)
N6 C63 C64 C65 -175.1(4)
C62 C63 C64 C65 6.3(8)
C69 C64 C65 C66 -11.4(7)
C63 C64 C65 C66 166.0(5)
C64 C65 C66 C67 47.1(6)
C65 C66 C67 C68 -68.6(5)
C66 C67 C68 C69 49.4(6)
C63 C64 C69 C70 -3.9(5)
C65 C64 C69 C70 174.1(4)
C63 C64 C69 C68 176.6(4)
C65 C64 C69 C68 -5.4(7)
C67 C68 C69 C64 -13.6(7)
C67 C68 C69 C70 167.0(5)
C63 N6 C70 C71 177.3(4)
Cu2 N6 C70 C71 20.1(6)
C63 N6 C70 C69 -2.0(5)
Cu2 N6 C70 C69 -159.2(3)
C64 C69 C70 N6 3.8(5)
C68 C69 C70 N6 -176.8(5)
C64 C69 C70 C71 -175.5(4)
C68 C69 C70 C71 3.9(8)
N6 C70 C71 C72 -13.4(7)
C69 C70 C71 C72 165.8(4)
N6 C70 C71 C95 168.3(4)
C69 C70 C71 C95 -12.6(7)
C79 N7 C72 C71 -179.4(4)
Cu2 N7 C72 C71 20.5(6)
C79 N7 C72 C73 -0.1(5)
Cu2 N7 C72 C73 -160.1(3)
C70 C71 C72 N7 -8.6(7)
C95 C71 C72 N7 169.8(4)
C70 C71 C72 C73 172.3(5)
C95 C71 C72 C73 -9.3(7)
N7 C72 C73 C78 0.5(5)
C71 C72 C73 C78 179.7(4)
N7 C72 C73 C74 175.1(5)
C71 C72 C73 C74 -5.6(8)
C78 C73 C74 C75 -14.2(7)
C72 C73 C74 C75 171.8(5)
C73 C74 C75 C76 46.1(7)
C74 C75 C76 C77 -64.4(7)
C75 C76 C77 C78 45.7(6)
C72 C73 C78 C79 -0.7(5)
C74 C73 C78 C79 -175.8(4)
C72 C73 C78 C77 172.9(4)
C74 C73 C78 C77 -2.2(7)
C76 C77 C78 C73 -13.4(7)
C76 C77 C78 C79 158.8(5)
C72 N7 C79 C80 178.7(4)
Cu2 N7 C79 C80 -21.8(6)
C72 N7 C79 C78 -0.4(5)
Cu2 N7 C79 C78 159.2(3)
C73 C78 C79 N7 0.7(5)
C77 C78 C79 N7 -172.5(5)
C73 C78 C79 C80 -178.3(4)
C77 C78 C79 C80 8.5(8)
N7 C79 C80 C81 15.1(7)
C78 C79 C80 C81 -166.0(5)
N7 C79 C80 C101 -167.0(4)
C78 C79 C80 C101 11.8(7)
C88 N8 C81 C80 -175.9(4)
Cu2 N8 C81 C80 -27.8(7)
C88 N8 C81 C82 3.9(5)
Cu2 N8 C81 C82 152.0(4)
C79 C80 C81 N8 9.5(7)
C101 C80 C81 N8 -168.4(4)
C79 C80 C81 C82 -170.2(5)
C101 C80 C81 C82 11.9(8)
N8 C81 C82 C87 -2.5(6)
C80 C81 C82 C87 177.3(5)
N8 C81 C82 C83 -173.4(5)
C80 C81 C82 C83 6.3(10)
C87 C82 C83 C84 20.6(8)
C81 C82 C83 C84 -169.7(6)
C82 C83 C84 C85 -43.4(7)
C83 C84 C85 C86 57.4(7)
C84 C85 C86 C87 -41.9(7)
C81 C82 C87 C88 0.1(6)
C83 C82 C87 C88 172.0(5)
C81 C82 C87 C86 179.2(5)
C83 C82 C87 C86 -8.8(8)
C85 C86 C87 C82 19.0(8)
C85 C86 C87 C88 -162.0(6)
C81 N8 C88 C87 -3.9(6)
Cu2 N8 C88 C87 -156.9(3)
C81 N8 C88 C54 169.3(4)
Cu2 N8 C88 C54 16.3(6)
C82 C87 C88 N8 2.4(6)
C86 C87 C88 N8 -176.7(5)
C82 C87 C88 C54 -168.0(6)
C86 C87 C88 C54 12.9(11)
N5 C54 C88 N8 -21.0(6)
C55 C54 C88 N8 157.0(6)
N5 C54 C88 C87 149.3(6)
C55 C54 C88 C87 -32.7(12)
C61 C62 C89 C90 -110.5(5)
C63 C62 C89 C90 73.3(6)
C61 C62 C89 C94 71.7(6)
C63 C62 C89 C94 -104.5(5)
C94 C89 C90 C91 0.3(7)
C62 C89 C90 C91 -177.5(4)
C89 C90 C91 C92 0.7(8)
C90 C91 C92 C93 -0.2(9)
C91 C92 C93 C94 -1.4(10)
C92 C93 C94 C89 2.4(9)
C90 C89 C94 C93 -1.9(7)
C62 C89 C94 C93 176.0(5)
C70 C71 C95 C100 95.3(5)
C72 C71 C95 C100 -83.2(6)
C70 C71 C95 C96 -85.3(5)
C72 C71 C95 C96 96.2(5)
C100 C95 C96 C97 1.9(7)
C71 C95 C96 C97 -177.5(4)
C95 C96 C97 C98 -1.6(7)
C96 C97 C98 C99 0.0(8)
C97 C98 C99 C100 1.3(9)
C96 C95 C100 C99 -0.6(7)
C71 C95 C100 C99 178.8(5)
C98 C99 C100 C95 -1.0(8)
C81 C80 C101 C102 -108.0(6)
C79 C80 C101 C102 74.0(6)
C81 C80 C101 C106 69.3(6)
C79 C80 C101 C106 -108.7(5)
C106 C101 C102 C103 1.2(8)
C80 C101 C102 C103 178.5(5)
C101 C102 C103 C104 -0.5(9)
C102 C103 C104 C105 -0.1(9)
C103 C104 C105 C106 -0.2(9)
C104 C105 C106 C101 0.9(8)
C102 C101 C106 C105 -1.4(8)
C80 C101 C106 C105 -178.8(5)
