#------------------------------------------------------------------------------
#$Date: 2019-11-12 10:54:01 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235023.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_7235023
loop_
_publ_author_name
'Bo Huang'
'Bao-Ying Wang'
'Zi-Yi Du'
'Wei Xue'
'Wei-Jian Xu'
'Yu-Jun Su'
'Wei-Xiong Zhang'
'Ming-Hua Zeng'
'Xiao-Ming Chen'
_publ_section_title
;
 Importing spontaneous polarization into a Heisenberg ferromagnet for a
 potential single-phase multiferroic
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8704
_journal_page_last               8710
_journal_paper_doi               10.1039/C6TC02715F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C20 H32 Cl4 Cu N2'
_chemical_formula_weight         505.82
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.819(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   27.6628(14)
_cell_length_b                   7.4916(5)
_cell_length_c                   29.4231(18)
_cell_measurement_reflns_used    27575
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.06
_cell_volume                     5968.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45808
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2630
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         25200
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                17949
_reflns_number_total             25200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-8704.cif
_cod_data_source_block           120K
_cod_original_sg_symbol_H-M      p2(1)
_cod_database_code               7235023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.18522(17) 0.5563(8) 0.30618(17) 0.0255(12) Uani 1 1 d . B .
H4A H 0.1967 0.4977 0.2843 0.031 Uiso 1 1 calc R . .
H4B H 0.2085 0.5607 0.3320 0.031 Uiso 1 1 calc R . .
H4C H 0.1770 0.6668 0.2965 0.031 Uiso 1 1 calc R . .
C31 C 0.1413(2) 0.4632(9) 0.3158(2) 0.0302(15) Uani 1 1 d D . .
H31C H 0.1495 0.3388 0.3226 0.036 Uiso 0.50 1 calc PR A 2
H31D H 0.1151 0.4674 0.2882 0.036 Uiso 0.50 1 calc PR A 2
H31A H 0.1521 0.3679 0.3378 0.036 Uiso 0.50 1 calc PR A 1
H31B H 0.1235 0.4092 0.2872 0.036 Uiso 0.50 1 calc PR A 1
C35 C -0.0234(2) 0.4870(11) 0.3423(4) 0.065(3) Uani 1 1 d D . .
C36 C -0.0362(3) 0.4062(13) 0.3809(4) 0.071(3) Uani 1 1 d . B .
H36 H -0.0140 0.4112 0.4093 0.085 Uiso 1 1 calc R . .
C37 C -0.0807(3) 0.3187(14) 0.3784(4) 0.071(3) Uani 1 1 d . . .
H37 H -0.0884 0.2665 0.4047 0.085 Uiso 1 1 calc R B .
C38 C -0.1133(3) 0.3103(13) 0.3365(4) 0.066(3) Uani 1 1 d . B .
H38 H -0.1426 0.2472 0.3346 0.079 Uiso 1 1 calc R . .
C39 C -0.1044(3) 0.3894(13) 0.2983(4) 0.072(3) Uani 1 1 d . . .
H39 H -0.1279 0.3863 0.2708 0.087 Uiso 1 1 calc R B .
C40 C -0.0589(4) 0.4778(13) 0.3004(4) 0.082(4) Uani 1 1 d . B .
H40 H -0.0523 0.5306 0.2737 0.099 Uiso 1 1 calc R . .
C32 C 0.1069(3) 0.5830(14) 0.3347(5) 0.035(3) Uani 0.507(9) 1 d PD B 1
H32A H 0.0999 0.6895 0.3158 0.042 Uiso 0.507(9) 1 calc PR B 1
H32B H 0.1216 0.6185 0.3662 0.042 Uiso 0.507(9) 1 calc PR B 1
C33 C 0.0602(3) 0.4778(16) 0.3338(5) 0.032(2) Uani 0.507(9) 1 d PD B 1
H33A H 0.0673 0.3733 0.3535 0.039 Uiso 0.507(9) 1 calc PR B 1
H33B H 0.0465 0.4383 0.3024 0.039 Uiso 0.507(9) 1 calc PR B 1
C34 C 0.0235(4) 0.5961(19) 0.3511(9) 0.062(6) Uani 0.507(9) 1 d PD B 1
H34A H 0.0344 0.6218 0.3839 0.074 Uiso 0.507(9) 1 calc PR B 1
H34B H 0.0188 0.7076 0.3340 0.074 Uiso 0.507(9) 1 calc PR B 1
C32' C 0.1228(3) 0.5452(18) 0.3563(4) 0.035(3) Uani 0.493(9) 1 d PD B 2
H32C H 0.1475 0.5245 0.3843 0.042 Uiso 0.493(9) 1 calc PR B 2
H32D H 0.1204 0.6732 0.3515 0.042 Uiso 0.493(9) 1 calc PR B 2
C33' C 0.0737(3) 0.4791(19) 0.3646(5) 0.032(2) Uani 0.493(9) 1 d PD B 2
H33C H 0.0723 0.3515 0.3589 0.039 Uiso 0.493(9) 1 calc PR B 2
H33D H 0.0738 0.4959 0.3973 0.039 Uiso 0.493(9) 1 calc PR B 2
C34' C 0.0265(3) 0.559(3) 0.3375(9) 0.062(6) Uani 0.493(9) 1 d PD B 2
H34C H 0.0280 0.5512 0.3049 0.074 Uiso 0.493(9) 1 calc PR B 2
H34D H 0.0270 0.6850 0.3452 0.074 Uiso 0.493(9) 1 calc PR B 2
N6 N -0.01169(17) 0.5569(8) 0.09403(19) 0.0292(13) Uani 1 1 d . . .
H6A H -0.0205 0.5247 0.0644 0.035 Uiso 1 1 calc R . .
H6B H 0.0177 0.5106 0.1063 0.035 Uiso 1 1 calc R . .
H6C H -0.0101 0.6754 0.0960 0.035 Uiso 1 1 calc R . .
C51 C -0.0488(2) 0.4904(10) 0.1199(2) 0.0321(16) Uani 1 1 d . . .
H51A H -0.0366 0.5073 0.1529 0.038 Uiso 1 1 calc R . .
H51B H -0.0541 0.3637 0.1142 0.038 Uiso 1 1 calc R . .
C52 C -0.09711(19) 0.5891(8) 0.1048(2) 0.0258(13) Uani 1 1 d . . .
H52A H -0.1079 0.5780 0.0714 0.031 Uiso 1 1 calc R . .
H52B H -0.0918 0.7149 0.1120 0.031 Uiso 1 1 calc R . .
C53 C -0.13794(19) 0.5197(9) 0.1283(2) 0.0292(14) Uani 1 1 d . . .
H53A H -0.1427 0.3930 0.1221 0.035 Uiso 1 1 calc R . .
H53B H -0.1281 0.5359 0.1616 0.035 Uiso 1 1 calc R . .
C54 C -0.18656(19) 0.6181(9) 0.1104(2) 0.0296(15) Uani 1 1 d . . .
H54A H -0.1808 0.7456 0.1137 0.036 Uiso 1 1 calc R . .
H54B H -0.1977 0.5929 0.0776 0.036 Uiso 1 1 calc R . .
C55 C -0.22680(19) 0.5668(9) 0.1356(2) 0.0281(14) Uani 1 1 d . . .
C56 C -0.2229(2) 0.6066(10) 0.1822(3) 0.0356(17) Uani 1 1 d . . .
H56 H -0.1952 0.6679 0.1978 0.043 Uiso 1 1 calc R . .
C57 C -0.2585(2) 0.5585(10) 0.2059(3) 0.0381(16) Uani 1 1 d . . .
H57 H -0.2549 0.5882 0.2371 0.046 Uiso 1 1 calc R . .
C58 C -0.3005(2) 0.4644(10) 0.1834(3) 0.0393(17) Uani 1 1 d . . .
H58 H -0.3247 0.4305 0.1994 0.047 Uiso 1 1 calc R . .
C59 C -0.3050(2) 0.4232(10) 0.1369(3) 0.043(2) Uani 1 1 d . . .
H59 H -0.3327 0.3615 0.1215 0.052 Uiso 1 1 calc R . .
C60 C -0.2694(2) 0.4717(9) 0.1133(3) 0.0318(15) Uani 1 1 d . . .
H60 H -0.2732 0.4419 0.0821 0.038 Uiso 1 1 calc R . .
N5 N 0.08911(16) 0.0055(8) 0.20406(17) 0.0238(12) Uani 1 1 d . . .
H5A H 0.0957 0.0611 0.1793 0.029 Uiso 1 1 calc R . .
H5B H 0.0864 -0.1113 0.1985 0.029 Uiso 1 1 calc R . .
H5C H 0.1134 0.0254 0.2285 0.029 Uiso 1 1 calc R . .
C41 C 0.0412(2) 0.0753(10) 0.2141(2) 0.0329(16) Uani 1 1 d . . .
H41A H 0.0443 0.2023 0.2204 0.039 Uiso 1 1 calc R . .
H41B H 0.0150 0.0582 0.1870 0.039 Uiso 1 1 calc R . .
C42 C 0.02800(17) -0.0189(10) 0.2549(2) 0.0312(16) Uani 1 1 d . . .
H42A H 0.0498 0.0202 0.2833 0.037 Uiso 1 1 calc R . .
H42B H 0.0322 -0.1466 0.2519 0.037 Uiso 1 1 calc R . .
C43 C -0.02603(19) 0.0224(12) 0.2574(2) 0.0382(18) Uani 1 1 d . . .
H43A H -0.0323 0.1487 0.2517 0.046 Uiso 1 1 calc R . .
H43B H -0.0310 -0.0042 0.2883 0.046 Uiso 1 1 calc R . .
C44 C -0.06374(19) -0.0876(10) 0.2212(3) 0.0345(16) Uani 1 1 d . . .
H44A H -0.0568 -0.0692 0.1906 0.041 Uiso 1 1 calc R . .
H44B H -0.0593 -0.2136 0.2286 0.041 Uiso 1 1 calc R . .
C45 C -0.1162(2) -0.0375(10) 0.2204(3) 0.0339(16) Uani 1 1 d . . .
C46 C -0.1392(2) -0.0796(10) 0.2570(3) 0.0389(18) Uani 1 1 d . . .
H46 H -0.1218 -0.1461 0.2817 0.047 Uiso 1 1 calc R . .
C47 C -0.1868(2) -0.0265(11) 0.2581(3) 0.0422(18) Uani 1 1 d . . .
H47 H -0.2008 -0.0520 0.2835 0.051 Uiso 1 1 calc R . .
C48 C -0.2138(2) 0.0681(10) 0.2192(3) 0.0413(19) Uani 1 1 d . . .
H48 H -0.2463 0.1024 0.2185 0.050 Uiso 1 1 calc R . .
C49 C -0.1917(2) 0.1086(10) 0.1828(3) 0.047(2) Uani 1 1 d . . .
H49 H -0.2092 0.1727 0.1577 0.057 Uiso 1 1 calc R . .
C50 C -0.1437(2) 0.0558(10) 0.1827(3) 0.0424(18) Uani 1 1 d . . .
H50 H -0.1296 0.0827 0.1573 0.051 Uiso 1 1 calc R . .
N7 N -0.10003(17) 0.0113(8) -0.01568(17) 0.0247(11) Uani 1 1 d . . .
H7A H -0.1104 0.0615 -0.0434 0.030 Uiso 1 1 calc R . .
H7B H -0.0868 -0.0949 -0.0192 0.030 Uiso 1 1 calc R . .
H7C H -0.0774 0.0808 0.0017 0.030 Uiso 1 1 calc R . .
C61 C -0.1429(2) -0.0117(9) 0.0077(2) 0.0287(14) Uani 1 1 d . . .
H61A H -0.1313 -0.0595 0.0387 0.034 Uiso 1 1 calc R . .
H61B H -0.1661 -0.0965 -0.0097 0.034 Uiso 1 1 calc R . .
C62 C -0.16902(19) 0.1650(8) 0.0110(2) 0.0259(13) Uani 1 1 d . . .
H62A H -0.1803 0.2121 -0.0201 0.031 Uiso 1 1 calc R . .
H62B H -0.1455 0.2494 0.0280 0.031 Uiso 1 1 calc R . .
C63 C -0.21345(19) 0.1501(9) 0.0349(3) 0.0324(16) Uani 1 1 d . . .
H63A H -0.2022 0.1019 0.0658 0.039 Uiso 1 1 calc R . .
H63B H -0.2264 0.2687 0.0381 0.039 Uiso 1 1 calc R . .
C64 C -0.25514(19) 0.0323(9) 0.0087(2) 0.0286(14) Uani 1 1 d . . .
H64A H -0.2652 0.0760 -0.0229 0.034 Uiso 1 1 calc R . .
H64B H -0.2429 -0.0884 0.0072 0.034 Uiso 1 1 calc R . .
C65 C -0.2994(2) 0.0287(9) 0.0310(2) 0.0290(14) Uani 1 1 d . . .
C66 C -0.2976(2) -0.0663(10) 0.0715(3) 0.0348(17) Uani 1 1 d . . .
H66 H -0.2686 -0.1250 0.0849 0.042 Uiso 1 1 calc R . .
C67 C -0.3377(2) -0.0766(10) 0.0925(2) 0.0329(16) Uani 1 1 d . . .
H67 H -0.3358 -0.1451 0.1192 0.040 Uiso 1 1 calc R . .
C68 C -0.3813(2) 0.0155(11) 0.0739(2) 0.0377(17) Uani 1 1 d . . .
H68 H -0.4084 0.0111 0.0880 0.045 Uiso 1 1 calc R . .
C69 C -0.3826(2) 0.1129(10) 0.0339(3) 0.0367(17) Uani 1 1 d . . .
H69 H -0.4111 0.1763 0.0214 0.044 Uiso 1 1 calc R . .
C70 C -0.3429(2) 0.1201(9) 0.0116(3) 0.0349(17) Uani 1 1 d . . .
H70 H -0.3451 0.1847 -0.0157 0.042 Uiso 1 1 calc R . .
N10 N 0.38169(16) 0.0562(8) 0.31137(17) 0.0237(11) Uani 1 1 d . . .
H10A H 0.3541 0.0577 0.2897 0.028 Uiso 1 1 calc R . .
H10B H 0.3899 0.1673 0.3206 0.028 Uiso 1 1 calc R . .
H10C H 0.3769 -0.0081 0.3355 0.028 Uiso 1 1 calc R . .
C91 C 0.4227(2) -0.0254(9) 0.2917(2) 0.0264(14) Uani 1 1 d . . .
H91A H 0.4537 -0.0132 0.3139 0.032 Uiso 1 1 calc R . .
H91B H 0.4163 -0.1517 0.2862 0.032 Uiso 1 1 calc R . .
C92 C 0.4265(2) 0.0641(11) 0.2474(2) 0.0322(16) Uani 1 1 d . . .
H92A H 0.4246 0.1924 0.2510 0.039 Uiso 1 1 calc R . .
H92B H 0.3991 0.0273 0.2231 0.039 Uiso 1 1 calc R . .
C93 C 0.4754(2) 0.0159(11) 0.2334(2) 0.0328(16) Uani 1 1 d . . .
H93A H 0.4819 -0.1104 0.2390 0.039 Uiso 1 1 calc R . .
H93B H 0.4723 0.0375 0.2005 0.039 Uiso 1 1 calc R . .
C94 C 0.5185(2) 0.1212(10) 0.2598(3) 0.0341(16) Uani 1 1 d . . .
H94A H 0.5188 0.1133 0.2928 0.041 Uiso 1 1 calc R . .
H94B H 0.5143 0.2457 0.2509 0.041 Uiso 1 1 calc R . .
C95 C 0.5682(2) 0.0556(9) 0.2511(2) 0.0305(14) Uani 1 1 d . . .
C96 C 0.5865(2) 0.1185(10) 0.2131(3) 0.0327(16) Uani 1 1 d . . .
H96 H 0.5690 0.2035 0.1933 0.039 Uiso 1 1 calc R . .
C97 C 0.6310(2) 0.0529(10) 0.2052(3) 0.0376(17) Uani 1 1 d . . .
H97 H 0.6434 0.0960 0.1802 0.045 Uiso 1 1 calc R . .
C98 C 0.6574(2) -0.0756(10) 0.2339(3) 0.044(2) Uani 1 1 d . . .
H98 H 0.6868 -0.1203 0.2276 0.053 Uiso 1 1 calc R . .
C99 C 0.6404(3) -0.1356(11) 0.2710(3) 0.050(2) Uani 1 1 d . . .
H99 H 0.6581 -0.2209 0.2905 0.060 Uiso 1 1 calc R . .
C100 C 0.5965(3) -0.0702(10) 0.2799(3) 0.0413(18) Uani 1 1 d . . .
H100 H 0.5855 -0.1113 0.3058 0.050 Uiso 1 1 calc R . .
N9 N 0.28315(16) 0.5164(8) 0.21412(17) 0.0238(11) Uani 1 1 d . . .
H9A H 0.2560 0.5309 0.1922 0.029 Uiso 1 1 calc R . .
H9B H 0.2800 0.5764 0.2395 0.029 Uiso 1 1 calc R . .
H9C H 0.2874 0.4010 0.2209 0.029 Uiso 1 1 calc R . .
C81 C 0.3267(2) 0.5851(9) 0.1971(2) 0.0263(14) Uani 1 1 d . . .
H81A H 0.3563 0.5631 0.2204 0.032 Uiso 1 1 calc R . .
H81B H 0.3234 0.7131 0.1927 0.032 Uiso 1 1 calc R . .
C82 C 0.33237(19) 0.4986(11) 0.1515(2) 0.0337(17) Uani 1 1 d . . .
H82A H 0.3062 0.5405 0.1267 0.040 Uiso 1 1 calc R . .
H82B H 0.3290 0.3703 0.1539 0.040 Uiso 1 1 calc R . .
C83 C 0.3825(2) 0.5412(12) 0.1393(2) 0.0339(16) Uani 1 1 d . . .
H83A H 0.3901 0.6661 0.1458 0.041 Uiso 1 1 calc R . .
H83B H 0.3801 0.5225 0.1063 0.041 Uiso 1 1 calc R . .
C84 C 0.4248(2) 0.4265(11) 0.1663(3) 0.0398(19) Uani 1 1 d . . .
H84A H 0.4275 0.4463 0.1993 0.048 Uiso 1 1 calc R . .
H84B H 0.4170 0.3015 0.1600 0.048 Uiso 1 1 calc R . .
C85 C 0.4733(2) 0.4666(9) 0.1539(2) 0.0297(15) Uani 1 1 d . . .
C86 C 0.4853(2) 0.4004(10) 0.1132(2) 0.0343(16) Uani 1 1 d . . .
H86 H 0.4629 0.3292 0.0932 0.041 Uiso 1 1 calc R . .
C87 C 0.5300(3) 0.4405(11) 0.1028(3) 0.0410(18) Uani 1 1 d . . .
H87 H 0.5380 0.3920 0.0762 0.049 Uiso 1 1 calc R . .
C88 C 0.5637(2) 0.5505(12) 0.1306(3) 0.051(2) Uani 1 1 d . . .
H88 H 0.5934 0.5790 0.1223 0.061 Uiso 1 1 calc R . .
C89 C 0.5527(2) 0.6172(11) 0.1706(3) 0.050(2) Uani 1 1 d . . .
H89 H 0.5751 0.6908 0.1898 0.060 Uiso 1 1 calc R . .
C90 C 0.5084(2) 0.5756(10) 0.1824(3) 0.0394(18) Uani 1 1 d . . .
H90 H 0.5016 0.6204 0.2099 0.047 Uiso 1 1 calc R . .
N8 N 0.18955(17) 0.0617(8) 0.11557(17) 0.0256(12) Uani 1 1 d . . .
H8A H 0.1630 0.0547 0.0928 0.031 Uiso 1 1 calc R . .
H8B H 0.1948 0.1750 0.1242 0.031 Uiso 1 1 calc R . .
H8C H 0.1848 -0.0030 0.1396 0.031 Uiso 1 1 calc R . .
C71 C 0.2337(2) -0.0087(9) 0.0988(2) 0.0270(14) Uani 1 1 d . . .
H71A H 0.2292 -0.1352 0.0922 0.032 Uiso 1 1 calc R . .
H71B H 0.2629 0.0056 0.1231 0.032 Uiso 1 1 calc R . .
C72 C 0.2411(2) 0.0873(9) 0.0556(2) 0.0264(14) Uani 1 1 d . . .
H72A H 0.2410 0.2150 0.0611 0.032 Uiso 1 1 calc R . .
H72B H 0.2136 0.0603 0.0303 0.032 Uiso 1 1 calc R . .
C73 C 0.28942(19) 0.0369(11) 0.0407(2) 0.0333(15) Uani 1 1 d . . .
H73A H 0.2932 -0.0918 0.0419 0.040 Uiso 1 1 calc R . .
H73B H 0.2876 0.0743 0.0088 0.040 Uiso 1 1 calc R . .
C74 C 0.3346(2) 0.1228(11) 0.0716(3) 0.0414(19) Uani 1 1 d . . .
H74A H 0.3367 0.0836 0.1034 0.050 Uiso 1 1 calc R . .
H74B H 0.3304 0.2514 0.0709 0.050 Uiso 1 1 calc R . .
C75 C 0.3831(2) 0.0771(10) 0.0567(3) 0.0335(16) Uani 1 1 d . . .
C76 C 0.39423(19) 0.1502(10) 0.0172(3) 0.0313(16) Uani 1 1 d . . .
H76 H 0.3718 0.2276 -0.0007 0.038 Uiso 1 1 calc R . .
C77 C 0.4380(2) 0.1112(10) 0.0035(3) 0.0341(17) Uani 1 1 d . . .
H77 H 0.4449 0.1609 -0.0234 0.041 Uiso 1 1 calc R . .
C78 C 0.4716(2) -0.0038(11) 0.0308(3) 0.048(2) Uani 1 1 d . . .
H78 H 0.5010 -0.0309 0.0217 0.058 Uiso 1 1 calc R . .
C79 C 0.4624(3) -0.0758(12) 0.0695(3) 0.053(2) Uani 1 1 d . . .
H79 H 0.4852 -0.1524 0.0873 0.063 Uiso 1 1 calc R . .
C80 C 0.4184(3) -0.0352(11) 0.0832(3) 0.0420(19) Uani 1 1 d . . .
H80 H 0.4124 -0.0837 0.1106 0.050 Uiso 1 1 calc R . .
N3 N 0.29187(14) 0.9970(7) 0.40930(19) 0.0227(12) Uani 1 1 d . . .
H3A H 0.2846 1.0455 0.3811 0.027 Uiso 1 1 calc R . .
H3B H 0.2790 0.8879 0.4084 0.027 Uiso 1 1 calc R . .
H3C H 0.3245 0.9903 0.4187 0.027 Uiso 1 1 calc R . .
C21 C 0.27069(19) 1.1116(9) 0.4429(2) 0.0235(13) Uani 1 1 d . . .
H21A H 0.2878 1.2252 0.4470 0.028 Uiso 1 1 calc R . .
H21B H 0.2758 1.0528 0.4729 0.028 Uiso 1 1 calc R . .
C22 C 0.21584(18) 1.1433(9) 0.4251(2) 0.0277(14) Uani 1 1 d . . .
H22A H 0.2096 1.1531 0.3915 0.033 Uiso 1 1 calc R . .
H22B H 0.2070 1.2565 0.4372 0.033 Uiso 1 1 calc R . .
C23 C 0.1823(2) 0.9975(9) 0.4382(2) 0.0322(15) Uani 1 1 d . . .
H23A H 0.1874 0.9892 0.4718 0.039 Uiso 1 1 calc R . .
H23B H 0.1909 0.8833 0.4265 0.039 Uiso 1 1 calc R . .
C24 C 0.1275(2) 1.0388(10) 0.4179(2) 0.0349(16) Uani 1 1 d . . .
H24A H 0.1220 1.1646 0.4227 0.042 Uiso 1 1 calc R . .
H24B H 0.1215 1.0187 0.3847 0.042 Uiso 1 1 calc R . .
C25 C 0.0901(2) 0.9337(10) 0.4373(2) 0.0334(16) Uani 1 1 d . . .
C26 C 0.1010(2) 0.7903(11) 0.4673(3) 0.0399(17) Uani 1 1 d . . .
H26 H 0.1335 0.7509 0.4759 0.048 Uiso 1 1 calc R . .
C27 C 0.0645(2) 0.7048(12) 0.4848(3) 0.047(2) Uani 1 1 d . . .
H27 H 0.0727 0.6100 0.5054 0.057 Uiso 1 1 calc R . .
C28 C 0.0160(3) 0.7585(13) 0.4721(3) 0.059(3) Uani 1 1 d . . .
H28 H -0.0085 0.6995 0.4835 0.070 Uiso 1 1 calc R . .
C29 C 0.0046(3) 0.8976(13) 0.4428(4) 0.062(3) Uani 1 1 d . . .
H29 H -0.0280 0.9358 0.4350 0.075 Uiso 1 1 calc R . .
C30 C 0.0404(2) 0.9863(11) 0.4239(3) 0.048(2) Uani 1 1 d . . .
H30 H 0.0314 1.0787 0.4027 0.057 Uiso 1 1 calc R . .
N1 N 0.51755(14) 1.0193(7) 0.59588(17) 0.0215(11) Uani 1 1 d . . .
H1A H 0.5187 1.0803 0.5702 0.026 Uiso 1 1 calc R . .
H1B H 0.5124 0.9043 0.5889 0.026 Uiso 1 1 calc R . .
H1C H 0.5461 1.0315 0.6161 0.026 Uiso 1 1 calc R . .
C1 C 0.47698(19) 1.0883(9) 0.6166(2) 0.0234(13) Uani 1 1 d . . .
H1D H 0.4461 1.0776 0.5942 0.028 Uiso 1 1 calc R . .
H1E H 0.4826 1.2139 0.6238 0.028 Uiso 1 1 calc R . .
C2 C 0.4730(2) 0.9896(10) 0.6599(2) 0.0307(15) Uani 1 1 d . . .
H2A H 0.4957 1.0408 0.6861 0.037 Uiso 1 1 calc R . .
H2B H 0.4821 0.8657 0.6570 0.037 Uiso 1 1 calc R . .
C3 C 0.4191(2) 0.9994(10) 0.6688(2) 0.0341(16) Uani 1 1 d . . .
H3D H 0.4196 0.9741 0.7012 0.041 Uiso 1 1 calc R . .
H3E H 0.4061 1.1190 0.6621 0.041 Uiso 1 1 calc R . .
C4 C 0.38505(18) 0.8630(9) 0.6378(2) 0.0289(14) Uani 1 1 d . . .
H4D H 0.3887 0.8753 0.6058 0.035 Uiso 1 1 calc R . .
H4E H 0.3946 0.7426 0.6479 0.035 Uiso 1 1 calc R . .
C5 C 0.3321(2) 0.8947(10) 0.6407(2) 0.0312(15) Uani 1 1 d . . .
C6 C 0.3103(2) 0.8218(10) 0.6746(3) 0.0383(17) Uani 1 1 d . . .
H6 H 0.3285 0.7426 0.6957 0.046 Uiso 1 1 calc R . .
C7 C 0.2623(2) 0.8622(10) 0.6783(3) 0.0421(18) Uani 1 1 d . . .
H7 H 0.2491 0.8113 0.7019 0.051 Uiso 1 1 calc R . .
C8 C 0.2345(3) 0.9771(11) 0.6473(3) 0.053(2) Uani 1 1 d . . .
H8 H 0.2021 1.0024 0.6495 0.064 Uiso 1 1 calc R . .
C9 C 0.2546(2) 1.0554(12) 0.6129(3) 0.055(2) Uani 1 1 d . . .
H9 H 0.2361 1.1356 0.5922 0.066 Uiso 1 1 calc R . .
C10 C 0.3024(2) 1.0140(11) 0.6092(3) 0.0434(19) Uani 1 1 d . . .
H10 H 0.3154 1.0655 0.5856 0.052 Uiso 1 1 calc R . .
N2 N 0.40492(16) 0.5744(7) 0.50959(18) 0.0242(11) Uani 1 1 d . . .
H2C H 0.3965 0.5291 0.4811 0.029 Uiso 1 1 calc R . .
H2D H 0.4363 0.5474 0.5216 0.029 Uiso 1 1 calc R . .
H2E H 0.4014 0.6925 0.5083 0.029 Uiso 1 1 calc R . .
C11 C 0.3724(2) 0.4976(9) 0.5395(2) 0.0269(14) Uani 1 1 d . . .
H11A H 0.3871 0.5174 0.5719 0.032 Uiso 1 1 calc R . .
H11B H 0.3690 0.3700 0.5343 0.032 Uiso 1 1 calc R . .
C12 C 0.3208(2) 0.5874(9) 0.5276(2) 0.0265(14) Uani 1 1 d . . .
H12A H 0.3238 0.7102 0.5382 0.032 Uiso 1 1 calc R . .
H12B H 0.3095 0.5888 0.4941 0.032 Uiso 1 1 calc R . .
C13 C 0.2828(2) 0.4929(9) 0.5494(2) 0.0304(15) Uani 1 1 d . . .
H13A H 0.2939 0.4921 0.5829 0.036 Uiso 1 1 calc R . .
H13B H 0.2797 0.3701 0.5388 0.036 Uiso 1 1 calc R . .
C14 C 0.2315(2) 0.5863(11) 0.5366(3) 0.0421(19) Uani 1 1 d . . .
H14A H 0.2337 0.7044 0.5503 0.051 Uiso 1 1 calc R . .
H14B H 0.2222 0.5998 0.5031 0.051 Uiso 1 1 calc R . .
C15 C 0.1927(2) 0.4797(9) 0.5536(2) 0.0325(15) Uani 1 1 d . . .
C16 C 0.1847(2) 0.4948(13) 0.5974(3) 0.054(2) Uani 1 1 d . . .
H16 H 0.2026 0.5784 0.6175 0.064 Uiso 1 1 calc R . .
C17 C 0.1508(3) 0.3892(15) 0.6127(3) 0.063(3) Uani 1 1 d . . .
H17 H 0.1462 0.4019 0.6430 0.075 Uiso 1 1 calc R . .
C18 C 0.1236(2) 0.2647(11) 0.5839(3) 0.048(2) Uani 1 1 d . . .
H18 H 0.1012 0.1910 0.5946 0.057 Uiso 1 1 calc R . .
C19 C 0.1299(3) 0.2522(13) 0.5399(3) 0.059(3) Uani 1 1 d . . .
H19 H 0.1110 0.1714 0.5198 0.071 Uiso 1 1 calc R . .
C20 C 0.1639(2) 0.3564(13) 0.5242(3) 0.053(2) Uani 1 1 d . . .
H20 H 0.1677 0.3449 0.4937 0.064 Uiso 1 1 calc R . .
Cu2 Cu 0.33189(2) 0.53166(10) 0.35932(2) 0.01883(16) Uani 1 1 d . . .
Cl5 Cl 0.37373(5) 0.3409(2) 0.41388(5) 0.0231(3) Uani 1 1 d . . .
Cl6 Cl 0.39034(5) 0.4879(2) 0.31441(5) 0.0231(3) Uani 1 1 d . . .
Cl7 Cl 0.29549(4) 0.7449(2) 0.30858(5) 0.0208(3) Uani 1 1 d . . .
Cl8 Cl 0.27069(4) 0.5727(2) 0.40163(5) 0.0210(3) Uani 1 1 d . . .
Cu1 Cu 0.44337(2) 0.04621(12) 0.45516(3) 0.01972(16) Uani 1 1 d . . .
Cl1 Cl 0.48736(4) 0.2577(2) 0.50287(5) 0.0217(3) Uani 1 1 d . . .
Cl2 Cl 0.49585(4) 0.0853(2) 0.40423(5) 0.0229(3) Uani 1 1 d . . .
Cl3 Cl 0.40012(4) -0.1678(2) 0.40745(5) 0.0219(3) Uani 1 1 d . . .
Cl4 Cl 0.39175(4) 0.0046(2) 0.50573(5) 0.0232(3) Uani 1 1 d . . .
Cu3 Cu 0.23316(2) 0.03368(10) 0.26049(2) 0.01893(15) Uani 1 1 d . . .
Cl9 Cl 0.27166(5) 0.2374(2) 0.31389(5) 0.0209(3) Uani 1 1 d . . .
Cl10 Cl 0.29315(4) 0.0807(2) 0.21735(5) 0.0207(3) Uani 1 1 d . . .
Cl11 Cl 0.19693(4) -0.1773(2) 0.20833(5) 0.0199(3) Uani 1 1 d . . .
Cl12 Cl 0.17262(4) -0.0099(2) 0.30250(5) 0.0213(3) Uani 1 1 d . . .
Cu4 Cu 0.13531(2) 0.53389(11) 0.15872(2) 0.01839(15) Uani 1 1 d . . .
Cl13 Cl 0.17395(4) 0.3264(2) 0.21083(5) 0.0208(3) Uani 1 1 d . . .
Cl14 Cl 0.19629(4) 0.4968(2) 0.11558(5) 0.0212(3) Uani 1 1 d . . .
Cl15 Cl 0.10013(5) 0.7482(2) 0.10743(5) 0.0218(3) Uani 1 1 d . . .
Cl16 Cl 0.07352(5) 0.5726(2) 0.19913(5) 0.0229(3) Uani 1 1 d . . .
Cu5 Cu 0.04155(2) 0.03246(11) 0.05560(2) 0.01909(15) Uani 1 1 d . . .
Cl17 Cl 0.07524(5) 0.24279(19) 0.10982(5) 0.0205(3) Uani 1 1 d . . .
Cl18 Cl 0.10640(4) 0.0729(2) 0.01920(5) 0.0217(3) Uani 1 1 d . . .
Cl19 Cl 0.01063(4) -0.1800(2) 0.00051(5) 0.0218(3) Uani 1 1 d . . .
Cl20 Cl -0.02451(4) -0.0038(2) 0.09021(5) 0.0238(3) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C31 N4 H4A 109.5 . .
C31 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C31 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
N4 C31 C32 113.4(6) . .
N4 C31 C32' 112.4(6) . .
C32 C31 C32' 28.7(6) . .
N4 C31 H31C 109.1 . .
C32 C31 H31C 129.7 . .
C32' C31 H31C 109.1 . .
N4 C31 H31D 109.1 . .
C32 C31 H31D 82.5 . .
C32' C31 H31D 109.1 . .
H31C C31 H31D 107.9 . .
N4 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C32' C31 H31A 83.1 . .
H31C C31 H31A 29.3 . .
H31D C31 H31A 131.1 . .
N4 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
C32' C31 H31B 130.8 . .
H31C C31 H31B 80.5 . .
H31D C31 H31B 29.7 . .
H31A C31 H31B 107.7 . .
C36 C35 C40 116.3(8) . .
C36 C35 C34 116.5(13) . .
C40 C35 C34 126.6(14) . .
C36 C35 C34' 128.1(10) . .
C40 C35 C34' 114.8(12) . .
C34 C35 C34' 19.3(14) . .
C37 C36 C35 122.2(9) . .
C37 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C38 C37 C36 118.9(11) . .
C38 C37 H37 120.6 . .
C36 C37 H37 120.6 . .
C39 C38 C37 122.4(9) . .
C39 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C38 C39 C40 119.2(9) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C39 C40 C35 120.9(11) . .
C39 C40 H40 119.6 . .
C35 C40 H40 119.5 . .
C31 C32 C33 106.7(7) . .
C31 C32 H32A 110.4 . .
C33 C32 H32A 110.4 . .
C31 C32 H32B 110.4 . .
C33 C32 H32B 110.4 . .
H32A C32 H32B 108.6 . .
C32 C33 C34 108.7(7) . .
C32 C33 H33A 110.0 . .
C34 C33 H33A 110.0 . .
C32 C33 H33B 110.0 . .
C34 C33 H33B 110.0 . .
H33A C33 H33B 108.3 . .
C35 C34 C33 103.8(7) . .
C35 C34 H34A 111.0 . .
C33 C34 H34A 111.0 . .
C35 C34 H34B 111.0 . .
C33 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
C33' C32' C31 117.0(8) . .
C33' C32' H32C 108.1 . .
C31 C32' H32C 108.1 . .
C33' C32' H32D 108.1 . .
C31 C32' H32D 108.0 . .
H32C C32' H32D 107.3 . .
C34' C33' C32' 119.5(8) . .
C34' C33' H33C 107.4 . .
C32' C33' H33C 107.4 . .
C34' C33' H33D 107.4 . .
C32' C33' H33D 107.4 . .
H33C C33' H33D 107.0 . .
C33' C34' C35 121.0(9) . .
C33' C34' H34C 107.1 . .
C35 C34' H34C 107.1 . .
C33' C34' H34D 107.1 . .
C35 C34' H34D 107.1 . .
H34C C34' H34D 106.8 . .
C51 N6 H6A 109.5 . .
C51 N6 H6B 109.5 . .
H6A N6 H6B 109.5 . .
C51 N6 H6C 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
N6 C51 C52 110.4(5) . .
N6 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
N6 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C51 C52 C53 113.0(5) . .
C51 C52 H52A 109.0 . .
C53 C52 H52A 109.0 . .
C51 C52 H52B 109.0 . .
C53 C52 H52B 109.0 . .
H52A C52 H52B 107.8 . .
C54 C53 C52 111.0(5) . .
C54 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
C54 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C55 C54 C53 113.2(5) . .
C55 C54 H54A 108.9 . .
C53 C54 H54A 108.9 . .
C55 C54 H54B 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.8 . .
C56 C55 C60 117.0(6) . .
C56 C55 C54 121.0(6) . .
C60 C55 C54 121.9(6) . .
C57 C56 C55 122.0(6) . .
C57 C56 H56 119.0 . .
C55 C56 H56 119.0 . .
C56 C57 C58 120.3(7) . .
C56 C57 H57 119.9 . .
C58 C57 H57 119.9 . .
C59 C58 C57 118.6(6) . .
C59 C58 H58 120.7 . .
C57 C58 H58 120.7 . .
C60 C59 C58 121.0(6) . .
C60 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C59 C60 C55 121.1(7) . .
C59 C60 H60 119.4 . .
C55 C60 H60 119.4 . .
C41 N5 H5A 109.5 . .
C41 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C41 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
C42 C41 N5 111.2(5) . .
C42 C41 H41A 109.4 . .
N5 C41 H41A 109.4 . .
C42 C41 H41B 109.4 . .
N5 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 C43 109.9(5) . .
C41 C42 H42A 109.7 . .
C43 C42 H42A 109.7 . .
C41 C42 H42B 109.7 . .
C43 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C42 C43 C44 112.4(5) . .
C42 C43 H43A 109.1 . .
C44 C43 H43A 109.1 . .
C42 C43 H43B 109.1 . .
C44 C43 H43B 109.1 . .
H43A C43 H43B 107.9 . .
C45 C44 C43 112.9(6) . .
C45 C44 H44A 109.0 . .
C43 C44 H44A 109.0 . .
C45 C44 H44B 109.0 . .
C43 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C46 C45 C50 117.9(6) . .
C46 C45 C44 121.7(6) . .
C50 C45 C44 120.4(6) . .
C47 C46 C45 122.7(7) . .
C47 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C46 C47 C48 118.2(7) . .
C46 C47 H47 120.9 . .
C48 C47 H47 120.9 . .
C49 C48 C47 119.5(6) . .
C49 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
C48 C49 C50 121.3(7) . .
C48 C49 H49 119.3 . .
C50 C49 H49 119.3 . .
C49 C50 C45 120.4(7) . .
C49 C50 H50 119.8 . .
C45 C50 H50 119.8 . .
C61 N7 H7A 109.5 . .
C61 N7 H7B 109.5 . .
H7A N7 H7B 109.5 . .
C61 N7 H7C 109.5 . .
H7A N7 H7C 109.5 . .
H7B N7 H7C 109.5 . .
N7 C61 C62 111.1(5) . .
N7 C61 H61A 109.4 . .
C62 C61 H61A 109.4 . .
N7 C61 H61B 109.4 . .
C62 C61 H61B 109.4 . .
H61A C61 H61B 108.0 . .
C61 C62 C63 113.5(5) . .
C61 C62 H62A 108.9 . .
C63 C62 H62A 108.9 . .
C61 C62 H62B 108.9 . .
C63 C62 H62B 108.9 . .
H62A C62 H62B 107.7 . .
C64 C63 C62 113.7(6) . .
C64 C63 H63A 108.8 . .
C62 C63 H63A 108.8 . .
C64 C63 H63B 108.8 . .
C62 C63 H63B 108.8 . .
H63A C63 H63B 107.7 . .
C65 C64 C63 112.8(5) . .
C65 C64 H64A 109.0 . .
C63 C64 H64A 109.0 . .
C65 C64 H64B 109.0 . .
C63 C64 H64B 109.0 . .
H64A C64 H64B 107.8 . .
C66 C65 C70 118.7(6) . .
C66 C65 C64 119.9(6) . .
C70 C65 C64 121.4(6) . .
C67 C66 C65 121.8(6) . .
C67 C66 H66 119.1 . .
C65 C66 H66 119.1 . .
C66 C67 C68 120.3(7) . .
C66 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
C69 C68 C67 117.7(6) . .
C69 C68 H68 121.2 . .
C67 C68 H68 121.2 . .
C68 C69 C70 122.5(6) . .
C68 C69 H69 118.8 . .
C70 C69 H69 118.8 . .
C69 C70 C65 119.0(7) . .
C69 C70 H70 120.5 . .
C65 C70 H70 120.5 . .
C91 N10 H10A 109.5 . .
C91 N10 H10B 109.5 . .
H10A N10 H10B 109.5 . .
C91 N10 H10C 109.5 . .
H10A N10 H10C 109.5 . .
H10B N10 H10C 109.5 . .
C92 C91 N10 110.4(5) . .
C92 C91 H91A 109.6 . .
N10 C91 H91A 109.6 . .
C92 C91 H91B 109.6 . .
N10 C91 H91B 109.6 . .
H91A C91 H91B 108.1 . .
C91 C92 C93 110.7(5) . .
C91 C92 H92A 109.5 . .
C93 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
C93 C92 H92B 109.5 . .
H92A C92 H92B 108.1 . .
C94 C93 C92 112.8(6) . .
C94 C93 H93A 109.0 . .
C92 C93 H93A 109.0 . .
C94 C93 H93B 109.0 . .
C92 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C93 C94 C95 112.9(6) . .
C93 C94 H94A 109.0 . .
C95 C94 H94A 109.0 . .
C93 C94 H94B 109.0 . .
C95 C94 H94B 109.0 . .
H94A C94 H94B 107.8 . .
C100 C95 C96 117.6(6) . .
C100 C95 C94 121.7(7) . .
C96 C95 C94 120.7(6) . .
C97 C96 C95 119.5(7) . .
C97 C96 H96 120.3 . .
C95 C96 H96 120.3 . .
C98 C97 C96 121.3(7) . .
C98 C97 H97 119.4 . .
C96 C97 H97 119.4 . .
C99 C98 C97 119.6(7) . .
C99 C98 H98 120.2 . .
C97 C98 H98 120.2 . .
C98 C99 C100 120.1(7) . .
C98 C99 H99 120.0 . .
C100 C99 H99 120.0 . .
C99 C100 C95 121.9(8) . .
C99 C100 H100 119.1 . .
C95 C100 H100 119.1 . .
C81 N9 H9A 109.5 . .
C81 N9 H9B 109.5 . .
H9A N9 H9B 109.5 . .
C81 N9 H9C 109.5 . .
H9A N9 H9C 109.5 . .
H9B N9 H9C 109.5 . .
N9 C81 C82 112.7(5) . .
N9 C81 H81A 109.1 . .
C82 C81 H81A 109.1 . .
N9 C81 H81B 109.1 . .
C82 C81 H81B 109.1 . .
H81A C81 H81B 107.8 . .
C81 C82 C83 112.3(5) . .
C81 C82 H82A 109.2 . .
C83 C82 H82A 109.2 . .
C81 C82 H82B 109.2 . .
C83 C82 H82B 109.2 . .
H82A C82 H82B 107.9 . .
C82 C83 C84 113.1(6) . .
C82 C83 H83A 109.0 . .
C84 C83 H83A 109.0 . .
C82 C83 H83B 109.0 . .
C84 C83 H83B 109.0 . .
H83A C83 H83B 107.8 . .
C85 C84 C83 113.0(6) . .
C85 C84 H84A 109.0 . .
C83 C84 H84A 109.0 . .
C85 C84 H84B 109.0 . .
C83 C84 H84B 109.0 . .
H84A C84 H84B 107.8 . .
C86 C85 C90 117.4(6) . .
C86 C85 C84 121.4(6) . .
C90 C85 C84 121.2(7) . .
C87 C86 C85 119.8(6) . .
C87 C86 H86 120.1 . .
C85 C86 H86 120.1 . .
C86 C87 C88 122.1(8) . .
C86 C87 H87 119.0 . .
C88 C87 H87 119.0 . .
C89 C88 C87 119.0(7) . .
C89 C88 H88 120.5 . .
C87 C88 H88 120.5 . .
C88 C89 C90 120.1(7) . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C89 C90 C85 121.5(8) . .
C89 C90 H90 119.2 . .
C85 C90 H90 119.2 . .
C71 N8 H8A 109.5 . .
C71 N8 H8B 109.5 . .
H8A N8 H8B 109.5 . .
C71 N8 H8C 109.5 . .
H8A N8 H8C 109.5 . .
H8B N8 H8C 109.5 . .
N8 C71 C72 111.7(5) . .
N8 C71 H71A 109.3 . .
C72 C71 H71A 109.3 . .
N8 C71 H71B 109.3 . .
C72 C71 H71B 109.3 . .
H71A C71 H71B 107.9 . .
C71 C72 C73 113.6(5) . .
C71 C72 H72A 108.9 . .
C73 C72 H72A 108.9 . .
C71 C72 H72B 108.9 . .
C73 C72 H72B 108.9 . .
H72A C72 H72B 107.7 . .
C74 C73 C72 112.4(6) . .
C74 C73 H73A 109.1 . .
C72 C73 H73A 109.1 . .
C74 C73 H73B 109.1 . .
C72 C73 H73B 109.1 . .
H73A C73 H73B 107.9 . .
C73 C74 C75 113.1(6) . .
C73 C74 H74A 109.0 . .
C75 C74 H74A 108.9 . .
C73 C74 H74B 109.0 . .
C75 C74 H74B 109.0 . .
H74A C74 H74B 107.8 . .
C76 C75 C80 117.3(6) . .
C76 C75 C74 120.9(6) . .
C80 C75 C74 121.8(7) . .
C75 C76 C77 121.5(6) . .
C75 C76 H76 119.2 . .
C77 C76 H76 119.2 . .
C76 C77 C78 118.8(7) . .
C76 C77 H77 120.6 . .
C78 C77 H77 120.6 . .
C79 C78 C77 121.5(7) . .
C79 C78 H78 119.2 . .
C77 C78 H78 119.2 . .
C78 C79 C80 119.4(7) . .
C78 C79 H79 120.3 . .
C80 C79 H79 120.3 . .
C79 C80 C75 121.5(8) . .
C79 C80 H80 119.3 . .
C75 C80 H80 119.3 . .
C21 N3 H3A 109.5 . .
C21 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C21 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
N3 C21 C22 110.9(5) . .
N3 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
N3 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C21 C22 C23 114.5(5) . .
C21 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 C24 110.9(5) . .
C22 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 116.5(6) . .
C25 C24 H24A 108.2 . .
C23 C24 H24A 108.2 . .
C25 C24 H24B 108.2 . .
C23 C24 H24B 108.2 . .
H24A C24 H24B 107.3 . .
C26 C25 C30 118.0(7) . .
C26 C25 C24 124.8(6) . .
C30 C25 C24 117.2(7) . .
C27 C26 C25 121.1(7) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.6(8) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C27 119.2(7) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C30 122.0(7) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C29 C30 C25 119.1(8) . .
C29 C30 H30 120.5 . .
C25 C30 H30 120.5 . .
C1 N1 H1A 109.5 . .
C1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
N1 C1 C2 111.9(5) . .
N1 C1 H1D 109.2 . .
C2 C1 H1D 109.2 . .
N1 C1 H1E 109.2 . .
C2 C1 H1E 109.2 . .
H1D C1 H1E 107.9 . .
C1 C2 C3 111.0(5) . .
C1 C2 H2A 109.4 . .
C3 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
C3 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C4 C3 C2 110.7(5) . .
C4 C3 H3D 109.5 . .
C2 C3 H3D 109.5 . .
C4 C3 H3E 109.5 . .
C2 C3 H3E 109.5 . .
H3D C3 H3E 108.1 . .
C5 C4 C3 110.0(5) . .
C5 C4 H4D 109.7 . .
C3 C4 H4D 109.7 . .
C5 C4 H4E 109.7 . .
C3 C4 H4E 109.7 . .
H4D C4 H4E 108.2 . .
C6 C5 C10 116.0(6) . .
C6 C5 C4 123.7(6) . .
C10 C5 C4 120.2(6) . .
C5 C6 C7 122.6(7) . .
C5 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C8 C7 C6 120.1(8) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 119.8(7) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 119.8(7) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C5 121.7(7) . .
C9 C10 H10 119.1 . .
C5 C10 H10 119.1 . .
C11 N2 H2C 109.5 . .
C11 N2 H2D 109.5 . .
H2C N2 H2D 109.5 . .
C11 N2 H2E 109.5 . .
H2C N2 H2E 109.5 . .
H2D N2 H2E 109.5 . .
N2 C11 C12 109.7(5) . .
N2 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
N2 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C13 C12 C11 112.8(5) . .
C13 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
C13 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C12 C13 C14 111.4(5) . .
C12 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
C12 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 C14 C13 111.0(6) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C20 117.4(7) . .
C16 C15 C14 122.6(7) . .
C20 C15 C14 120.0(7) . .
C15 C16 C17 121.3(7) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 C18 120.9(9) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 118.5(8) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C18 C19 C20 121.2(7) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C15 120.7(8) . .
C19 C20 H20 119.7 . .
C15 C20 H20 119.7 . .
Cl7 Cu2 Cl5 174.00(6) . .
Cl7 Cu2 Cl6 89.54(6) . .
Cl5 Cu2 Cl6 90.00(6) . .
Cl7 Cu2 Cl8 89.17(6) . .
Cl5 Cu2 Cl8 91.50(6) . .
Cl6 Cu2 Cl8 177.57(6) . .
Cl4 Cu1 Cl1 91.13(6) . .
Cl4 Cu1 Cl3 89.20(6) . .
Cl1 Cu1 Cl3 179.31(6) . .
Cl4 Cu1 Cl2 179.40(7) . .
Cl1 Cu1 Cl2 89.10(6) . .
Cl3 Cu1 Cl2 90.56(6) . .
Cl11 Cu3 Cl9 177.86(6) . .
Cl11 Cu3 Cl12 89.73(6) . .
Cl9 Cu3 Cl12 90.77(6) . .
Cl11 Cu3 Cl10 90.12(6) . .
Cl9 Cu3 Cl10 89.42(6) . .
Cl12 Cu3 Cl10 179.00(7) . .
Cl15 Cu4 Cl13 177.32(6) . .
Cl15 Cu4 Cl16 89.52(6) . .
Cl13 Cu4 Cl16 91.95(6) . .
Cl15 Cu4 Cl14 88.96(6) . .
Cl13 Cu4 Cl14 89.61(6) . .
Cl16 Cu4 Cl14 178.21(6) . .
Cl20 Cu5 Cl18 178.39(6) . .
Cl20 Cu5 Cl17 91.14(6) . .
Cl18 Cu5 Cl17 89.36(6) . .
Cl20 Cu5 Cl19 90.91(6) . .
Cl18 Cu5 Cl19 88.61(6) . .
Cl17 Cu5 Cl19 177.84(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C31 1.477(7) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
C31 C32 1.496(5) .
C31 C32' 1.520(5) .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C35 C36 1.395(15) .
C35 C40 1.413(13) .
C35 C34 1.510(5) .
C35 C34' 1.517(5) .
C36 C37 1.385(12) .
C36 H36 0.9300 .
C37 C38 1.371(14) .
C37 H37 0.9300 .
C38 C39 1.336(15) .
C38 H38 0.9300 .
C39 C40 1.412(13) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C32 C33 1.511(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.512(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C32' C33' 1.512(5) .
C32' H32C 0.9700 .
C32' H32D 0.9700 .
C33' C34' 1.507(5) .
C33' H33C 0.9700 .
C33' H33D 0.9700 .
C34' H34C 0.9700 .
C34' H34D 0.9700 .
N6 C51 1.484(9) .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N6 H6C 0.8900 .
C51 C52 1.512(8) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.531(8) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.530(7) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.508(9) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.386(10) .
C55 C60 1.418(8) .
C56 C57 1.368(10) .
C56 H56 0.9300 .
C57 C58 1.404(9) .
C57 H57 0.9300 .
C58 C59 1.383(11) .
C58 H58 0.9300 .
C59 C60 1.365(10) .
C59 H59 0.9300 .
C60 H60 0.9300 .
N5 C41 1.508(8) .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N5 H5C 0.8900 .
C41 C42 1.503(10) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.542(7) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.563(9) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.495(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.395(10) .
C45 C50 1.397(10) .
C46 C47 1.383(9) .
C46 H46 0.9300 .
C47 C48 1.420(11) .
C47 H47 0.9300 .
C48 C49 1.375(11) .
C48 H48 0.9300 .
C49 C50 1.386(9) .
C49 H49 0.9300 .
C50 H50 0.9300 .
N7 C61 1.499(8) .
N7 H7A 0.8900 .
N7 H7B 0.8900 .
N7 H7C 0.8900 .
C61 C62 1.520(8) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.540(8) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.530(8) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.503(8) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.379(10) .
C65 C70 1.400(8) .
C66 C67 1.379(10) .
C66 H66 0.9300 .
C67 C68 1.400(9) .
C67 H67 0.9300 .
C68 C69 1.379(10) .
C68 H68 0.9300 .
C69 C70 1.392(10) .
C69 H69 0.9300 .
C70 H70 0.9300 .
N10 C91 1.503(8) .
N10 H10A 0.8900 .
N10 H10B 0.8900 .
N10 H10C 0.8900 .
C91 C92 1.490(9) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.536(8) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.506(8) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 C95 1.530(9) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C100 1.395(10) .
C95 C96 1.399(10) .
C96 C97 1.388(8) .
C96 H96 0.9300 .
C97 C98 1.385(11) .
C97 H97 0.9300 .
C98 C99 1.352(12) .
C98 H98 0.9300 .
C99 C100 1.383(10) .
C99 H99 0.9300 .
C100 H100 0.9300 .
N9 C81 1.488(7) .
N9 H9A 0.8900 .
N9 H9B 0.8900 .
N9 H9C 0.8900 .
C81 C82 1.525(9) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.535(8) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.536(9) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 C85 1.490(8) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.398(10) .
C85 C90 1.408(9) .
C86 C87 1.367(10) .
C86 H86 0.9300 .
C87 C88 1.380(11) .
C87 H87 0.9300 .
C88 C89 1.370(12) .
C88 H88 0.9300 .
C89 C90 1.374(10) .
C89 H89 0.9300 .
C90 H90 0.9300 .
N8 C71 1.502(8) .
N8 H8A 0.8900 .
N8 H8B 0.8900 .
N8 H8C 0.8900 .
C71 C72 1.512(9) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.535(8) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.529(8) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75 1.531(9) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.377(10) .
C75 C80 1.400(10) .
C76 C77 1.383(8) .
C76 H76 0.9300 .
C77 C78 1.394(10) .
C77 H77 0.9300 .
C78 C79 1.331(12) .
C78 H78 0.9300 .
C79 C80 1.392(12) .
C79 H79 0.9300 .
C80 H80 0.9300 .
N3 C21 1.515(8) .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
C21 C22 1.519(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.533(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.542(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.502(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.385(10) .
C25 C30 1.407(9) .
C26 C27 1.383(10) .
C26 H26 0.9300 .
C27 C28 1.375(11) .
C27 H27 0.9300 .
C28 C29 1.347(13) .
C28 H28 0.9300 .
C29 C30 1.399(12) .
C29 H29 0.9300 .
C30 H30 0.9300 .
N1 C1 1.476(7) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C1 C2 1.497(9) .
C1 H1D 0.9700 .
C1 H1E 0.9700 .
C2 C3 1.567(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.554(8) .
C3 H3D 0.9700 .
C3 H3E 0.9700 .
C4 C5 1.503(7) .
C4 H4D 0.9700 .
C4 H4E 0.9700 .
C5 C6 1.380(10) .
C5 C10 1.421(9) .
C6 C7 1.388(8) .
C6 H6 0.9300 .
C7 C8 1.370(11) .
C7 H7 0.9300 .
C8 C9 1.384(12) .
C8 H8 0.9300 .
C9 C10 1.382(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
N2 C11 1.496(8) .
N2 H2C 0.8900 .
N2 H2D 0.8900 .
N2 H2E 0.8900 .
C11 C12 1.550(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.515(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.557(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.505(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.356(11) .
C15 C20 1.399(10) .
C16 C17 1.371(11) .
C16 H16 0.9300 .
C17 C18 1.376(11) .
C17 H17 0.9300 .
C18 C19 1.345(12) .
C18 H18 0.9300 .
C19 C20 1.372(12) .
C19 H19 0.9300 .
C20 H20 0.9300 .
Cu2 Cl7 2.2756(16) .
Cu2 Cl5 2.2797(16) .
Cu2 Cl6 2.3115(16) .
Cu2 Cl8 2.3181(15) .
Cu1 Cl4 2.2848(16) .
Cu1 Cl1 2.2936(15) .
Cu1 Cl3 2.2986(16) .
Cu1 Cl2 2.3089(16) .
Cu3 Cl11 2.2865(16) .
Cu3 Cl9 2.2907(16) .
Cu3 Cl12 2.2993(15) .
Cu3 Cl10 2.3136(16) .
Cu4 Cl15 2.2805(16) .
Cu4 Cl13 2.2884(16) .
Cu4 Cl16 2.2918(16) .
Cu4 Cl14 2.3259(15) .
Cu5 Cl20 2.2831(15) .
Cu5 Cl18 2.2903(15) .
Cu5 Cl17 2.2995(15) .
Cu5 Cl19 2.3076(16) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C40 C35 C36 C37 1.1(14) . . . .
C34 C35 C36 C37 173.0(9) . . . .
C34' C35 C36 C37 -168.6(14) . . . .
C35 C36 C37 C38 0.4(14) . . . .
C36 C37 C38 C39 -2.6(15) . . . .
C37 C38 C39 C40 3.2(16) . . . .
C38 C39 C40 C35 -1.5(16) . . . .
C36 C35 C40 C39 -0.5(15) . . . .
C34 C35 C40 C39 -171.6(10) . . . .
C34' C35 C40 C39 170.5(13) . . . .
N4 C31 C32 C33 169.3(8) . . . .
C32' C31 C32 C33 -96.5(15) . . . .
C31 C32 C33 C34 -178.0(15) . . . .
C36 C35 C34 C33 104.1(16) . . . .
C40 C35 C34 C33 -84.9(18) . . . .
C34' C35 C34 C33 -27(3) . . . .
C32 C33 C34 C35 172.3(14) . . . .
N4 C31 C32' C33' 171.0(9) . . . .
C32 C31 C32' C33' 72.7(13) . . . .
C31 C32' C33' C34' -84(2) . . . .
C32' C33' C34' C35 175.4(15) . . . .
C36 C35 C34' C33' 29(3) . . . .
C40 C35 C34' C33' -140.3(18) . . . .
C34 C35 C34' C33' 88(5) . . . .
N6 C51 C52 C53 176.8(6) . . . .
C51 C52 C53 C54 -177.6(5) . . . .
C52 C53 C54 C55 -174.6(6) . . . .
C53 C54 C55 C56 65.7(9) . . . .
C53 C54 C55 C60 -112.4(7) . . . .
C60 C55 C56 C57 -0.6(10) . . . .
C54 C55 C56 C57 -178.8(6) . . . .
C55 C56 C57 C58 0.6(11) . . . .
C56 C57 C58 C59 -0.5(11) . . . .
C57 C58 C59 C60 0.4(11) . . . .
C58 C59 C60 C55 -0.4(11) . . . .
C56 C55 C60 C59 0.5(10) . . . .
C54 C55 C60 C59 178.7(6) . . . .
N5 C41 C42 C43 -166.9(5) . . . .
C41 C42 C43 C44 77.5(8) . . . .
C42 C43 C44 C45 -175.1(6) . . . .
C43 C44 C45 C46 -70.3(9) . . . .
C43 C44 C45 C50 108.9(8) . . . .
C50 C45 C46 C47 -2.7(11) . . . .
C44 C45 C46 C47 176.5(7) . . . .
C45 C46 C47 C48 2.8(11) . . . .
C46 C47 C48 C49 -2.0(11) . . . .
C47 C48 C49 C50 1.3(12) . . . .
C48 C49 C50 C45 -1.3(12) . . . .
C46 C45 C50 C49 1.9(11) . . . .
C44 C45 C50 C49 -177.3(7) . . . .
N7 C61 C62 C63 -179.8(5) . . . .
C61 C62 C63 C64 -63.4(7) . . . .
C62 C63 C64 C65 -176.5(6) . . . .
C63 C64 C65 C66 -74.0(8) . . . .
C63 C64 C65 C70 106.0(7) . . . .
C70 C65 C66 C67 1.5(11) . . . .
C64 C65 C66 C67 -178.4(7) . . . .
C65 C66 C67 C68 -2.2(11) . . . .
C66 C67 C68 C69 1.0(11) . . . .
C67 C68 C69 C70 0.9(11) . . . .
C68 C69 C70 C65 -1.6(11) . . . .
C66 C65 C70 C69 0.4(10) . . . .
C64 C65 C70 C69 -179.7(6) . . . .
N10 C91 C92 C93 165.8(5) . . . .
C91 C92 C93 C94 -79.2(8) . . . .
C92 C93 C94 C95 171.9(6) . . . .
C93 C94 C95 C100 -93.0(8) . . . .
C93 C94 C95 C96 86.0(8) . . . .
C100 C95 C96 C97 0.8(10) . . . .
C94 C95 C96 C97 -178.1(6) . . . .
C95 C96 C97 C98 0.9(11) . . . .
C96 C97 C98 C99 -1.6(11) . . . .
C97 C98 C99 C100 0.7(12) . . . .
C98 C99 C100 C95 1.1(12) . . . .
C96 C95 C100 C99 -1.8(11) . . . .
C94 C95 C100 C99 177.1(7) . . . .
N9 C81 C82 C83 -168.5(6) . . . .
C81 C82 C83 C84 79.2(9) . . . .
C82 C83 C84 C85 179.3(6) . . . .
C83 C84 C85 C86 -78.4(9) . . . .
C83 C84 C85 C90 100.4(8) . . . .
C90 C85 C86 C87 0.9(11) . . . .
C84 C85 C86 C87 179.7(7) . . . .
C85 C86 C87 C88 -2.3(12) . . . .
C86 C87 C88 C89 2.1(12) . . . .
C87 C88 C89 C90 -0.5(12) . . . .
C88 C89 C90 C85 -0.9(12) . . . .
C86 C85 C90 C89 0.7(11) . . . .
C84 C85 C90 C89 -178.2(7) . . . .
N8 C71 C72 C73 172.6(5) . . . .
C71 C72 C73 C74 -75.3(8) . . . .
C72 C73 C74 C75 -178.9(6) . . . .
C73 C74 C75 C76 72.4(9) . . . .
C73 C74 C75 C80 -109.8(8) . . . .
C80 C75 C76 C77 1.5(11) . . . .
C74 C75 C76 C77 179.5(6) . . . .
C75 C76 C77 C78 -0.5(11) . . . .
C76 C77 C78 C79 -0.3(12) . . . .
C77 C78 C79 C80 -0.1(13) . . . .
C78 C79 C80 C75 1.2(13) . . . .
C76 C75 C80 C79 -1.9(11) . . . .
C74 C75 C80 C79 -179.8(7) . . . .
N3 C21 C22 C23 86.5(7) . . . .
C21 C22 C23 C24 -178.8(5) . . . .
C22 C23 C24 C25 -165.5(6) . . . .
C23 C24 C25 C26 -8.2(11) . . . .
C23 C24 C25 C30 171.5(6) . . . .
C30 C25 C26 C27 -2.0(11) . . . .
C24 C25 C26 C27 177.7(7) . . . .
C25 C26 C27 C28 1.1(13) . . . .
C26 C27 C28 C29 -1.0(14) . . . .
C27 C28 C29 C30 1.8(15) . . . .
C28 C29 C30 C25 -2.8(14) . . . .
C26 C25 C30 C29 2.8(11) . . . .
C24 C25 C30 C29 -177.0(8) . . . .
N1 C1 C2 C3 -154.5(5) . . . .
C1 C2 C3 C4 79.4(7) . . . .
C2 C3 C4 C5 -170.5(6) . . . .
C3 C4 C5 C6 -86.1(9) . . . .
C3 C4 C5 C10 89.8(8) . . . .
C10 C5 C6 C7 -0.4(11) . . . .
C4 C5 C6 C7 175.7(7) . . . .
C5 C6 C7 C8 0.7(12) . . . .
C6 C7 C8 C9 -1.3(13) . . . .
C7 C8 C9 C10 1.5(14) . . . .
C8 C9 C10 C5 -1.2(14) . . . .
C6 C5 C10 C9 0.6(12) . . . .
C4 C5 C10 C9 -175.6(8) . . . .
N2 C11 C12 C13 168.8(5) . . . .
C11 C12 C13 C14 -179.8(6) . . . .
C12 C13 C14 C15 173.3(6) . . . .
C13 C14 C15 C16 85.1(9) . . . .
C13 C14 C15 C20 -93.6(8) . . . .
C20 C15 C16 C17 2.1(13) . . . .
C14 C15 C16 C17 -176.6(8) . . . .
C15 C16 C17 C18 -0.3(15) . . . .
C16 C17 C18 C19 -1.8(14) . . . .
C17 C18 C19 C20 2.1(14) . . . .
C18 C19 C20 C15 -0.3(14) . . . .
C16 C15 C20 C19 -1.8(12) . . . .
C14 C15 C20 C19 176.9(8) . . . .
