#------------------------------------------------------------------------------
#$Date: 2019-05-13 10:49:06 +0300 (Mon, 13 May 2019) $
#$Revision: 215051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548223.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_1548223
loop_
_publ_author_name
'Fan Wu'
'Jie Liu'
'Puneet Mishra'
'Tadahiro Komeda'
'John Mack'
'Yi Chang'
'Nagao Kobayashi'
'Zhen Shen'
_publ_section_title
;
 Modulation of the molecular spintronic properties of adsorbed copper
 corroles
;
_journal_name_full               'Nature Communications'
_journal_page_first              7547
_journal_paper_doi               10.1038/ncomms8547
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C53 H31 Cu N4, 2/3(C H Cl3)'
_chemical_formula_sum            'C53.66667 H31.66667 Cl2 Cu N4'
_chemical_formula_weight         866.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 130.290(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   35.403(3)
_cell_length_b                   18.9578(14)
_cell_length_c                   23.171(3)
_cell_measurement_reflns_used    4960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.19
_cell_volume                     11862(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32945
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.062
_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     822
_refine_ls_number_reflns         10457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0793P)²+14.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                7031
_reflns_number_total             10457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms8547-s2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2019-05-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C161 H95 Cl6 Cu3 N12'
_cod_original_formula_weight         2600.81
_cod_original_formula_moiety         '3(C53 H31 Cu N4), 2(C H Cl3)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        11862.6(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1548223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Cu1 Cu 0.143782(17) 0.68263(2) 0.38926(3) 0.04316(16) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.88402(3) 0.2500 0.03934(18) Uani 1 2 d S . .
C1 C 0.23416(14) 0.7952(2) 0.3655(2) 0.0456(9) Uani 1 1 d . . .
C2 C 0.26314(16) 0.8502(3) 0.3722(3) 0.0598(12) Uani 1 1 d . . .
H2 H 0.2608 0.8952 0.3856 0.072 Uiso 1 1 calc R . .
C3 C 0.29531(17) 0.8374(3) 0.3588(3) 0.0672(13) Uani 1 1 d . . .
H3 H 0.3139 0.8741 0.3616 0.081 Uiso 1 1 calc R . .
C4 C 0.29992(17) 0.7698(3) 0.3410(3) 0.0714(14) Uani 1 1 d . . .
H4 H 0.3222 0.7618 0.3331 0.086 Uiso 1 1 calc R . .
C5 C 0.27269(16) 0.7150(3) 0.3349(3) 0.0618(12) Uani 1 1 d . . .
H5 H 0.2764 0.6700 0.3230 0.074 Uiso 1 1 calc R . .
C6 C 0.23866(15) 0.7271(2) 0.3467(2) 0.0494(10) Uani 1 1 d . . .
C7 C 0.20502(14) 0.6817(2) 0.3463(2) 0.0440(9) Uani 1 1 d . . .
C8 C 0.20244(18) 0.5780(3) 0.2300(3) 0.0676(13) Uani 1 1 d . . .
H8 H 0.1734 0.6030 0.1942 0.081 Uiso 1 1 calc R . .
C9 C 0.2269(2) 0.5445(3) 0.2092(3) 0.0836(17) Uani 1 1 d . . .
H9 H 0.2137 0.5461 0.1592 0.100 Uiso 1 1 calc R . .
C10 C 0.2705(2) 0.5091(3) 0.2620(3) 0.0839(17) Uani 1 1 d . . .
H10 H 0.2868 0.4872 0.2477 0.101 Uiso 1 1 calc R . .
C11 C 0.28961(18) 0.5059(3) 0.3349(3) 0.0697(13) Uani 1 1 d . . .
H11 H 0.3191 0.4819 0.3706 0.084 Uiso 1 1 calc R . .
C12 C 0.26523(16) 0.5383(2) 0.3561(2) 0.0560(11) Uani 1 1 d . . .
H12 H 0.2787 0.5358 0.4062 0.067 Uiso 1 1 calc R . .
C13 C 0.22133(15) 0.5742(2) 0.3043(2) 0.0472(10) Uani 1 1 d . . .
C14 C 0.19570(14) 0.6093(2) 0.3288(2) 0.0437(9) Uani 1 1 d . . .
C15 C 0.16637(14) 0.5654(2) 0.3353(2) 0.0429(9) Uani 1 1 d . . .
C16 C 0.15424(14) 0.4912(2) 0.3143(2) 0.0452(9) Uani 1 1 d . . .
C17 C 0.16069(17) 0.4441(2) 0.2751(2) 0.0589(11) Uani 1 1 d . . .
H17 H 0.1771 0.4583 0.2580 0.071 Uiso 1 1 calc R . .
C18 C 0.14268(19) 0.3764(3) 0.2620(3) 0.0722(14) Uani 1 1 d . . .
H18 H 0.1466 0.3453 0.2352 0.087 Uiso 1 1 calc R . .
C19 C 0.11895(19) 0.3543(3) 0.2880(3) 0.0709(14) Uani 1 1 d . . .
H19 H 0.1079 0.3079 0.2797 0.085 Uiso 1 1 calc R . .
C20 C 0.11133(17) 0.3992(2) 0.3258(3) 0.0574(11) Uani 1 1 d . . .
H20 H 0.0948 0.3840 0.3424 0.069 Uiso 1 1 calc R . .
C21 C 0.12892(14) 0.4686(2) 0.3392(2) 0.0461(9) Uani 1 1 d . . .
C22 C 0.12523(14) 0.5293(2) 0.3741(2) 0.0433(9) Uani 1 1 d . . .
C23 C 0.10460(14) 0.5309(2) 0.4098(2) 0.0442(9) Uani 1 1 d . . .
C24 C 0.08972(15) 0.4636(2) 0.4242(2) 0.0463(10) Uani 1 1 d . . .
C25 C 0.12443(18) 0.4236(2) 0.4880(3) 0.0618(12) Uani 1 1 d . . .
H25 H 0.1578 0.4352 0.5187 0.074 Uiso 1 1 calc R . .
C26 C 0.1093(2) 0.3657(3) 0.5062(3) 0.0759(15) Uani 1 1 d . . .
H26 H 0.1327 0.3387 0.5488 0.091 Uiso 1 1 calc R . .
C27 C 0.0605(2) 0.3490(3) 0.4618(3) 0.0733(15) Uani 1 1 d . . .
H27 H 0.0504 0.3116 0.4750 0.088 Uiso 1 1 calc R . .
C28 C 0.02589(19) 0.3874(2) 0.3972(3) 0.0643(13) Uani 1 1 d . . .
H28 H -0.0074 0.3749 0.3659 0.077 Uiso 1 1 calc R . .
C29 C 0.04055(16) 0.4439(2) 0.3792(3) 0.0532(10) Uani 1 1 d . . .
H29 H 0.0169 0.4696 0.3357 0.064 Uiso 1 1 calc R . .
C30 C 0.09761(14) 0.5927(2) 0.4349(2) 0.0444(9) Uani 1 1 d . . .
C31 C 0.08075(14) 0.6051(2) 0.4777(2) 0.0450(9) Uani 1 1 d . . .
C32 C 0.06906(16) 0.5603(2) 0.5118(2) 0.0569(11) Uani 1 1 d . . .
H32 H 0.0700 0.5116 0.5081 0.068 Uiso 1 1 calc R . .
C33 C 0.05602(19) 0.5897(3) 0.5514(3) 0.0677(13) Uani 1 1 d . . .
H33 H 0.0478 0.5604 0.5740 0.081 Uiso 1 1 calc R . .
C34 C 0.05494(17) 0.6624(3) 0.5578(3) 0.0637(12) Uani 1 1 d . . .
H34 H 0.0465 0.6808 0.5853 0.076 Uiso 1 1 calc R . .
C35 C 0.06602(15) 0.7073(2) 0.5247(2) 0.0543(11) Uani 1 1 d . . .
H35 H 0.0648 0.7559 0.5290 0.065 Uiso 1 1 calc R . .
C36 C 0.07923(14) 0.6789(2) 0.4841(2) 0.0447(9) Uani 1 1 d . . .
C37 C 0.09632(14) 0.7101(2) 0.4483(2) 0.0456(9) Uani 1 1 d . . .
C38 C 0.10969(15) 0.7768(2) 0.4403(2) 0.0463(10) Uani 1 1 d . . .
C39 C 0.10392(14) 0.8497(2) 0.4502(2) 0.0443(9) Uani 1 1 d . . .
C40 C 0.07870(15) 0.8835(2) 0.4695(2) 0.0506(10) Uani 1 1 d . . .
H40 H 0.0621 0.8575 0.4812 0.061 Uiso 1 1 calc R . .
C41 C 0.07850(16) 0.9562(2) 0.4713(2) 0.0576(11) Uani 1 1 d . . .
H41 H 0.0623 0.9794 0.4851 0.069 Uiso 1 1 calc R . .
C42 C 0.10239(16) 0.9948(2) 0.4525(2) 0.0568(11) Uani 1 1 d . . .
H42 H 0.1015 1.0438 0.4537 0.068 Uiso 1 1 calc R . .
C43 C 0.12744(16) 0.9633(2) 0.4322(2) 0.0537(10) Uani 1 1 d . . .
H43 H 0.1429 0.9903 0.4191 0.064 Uiso 1 1 calc R . .
C44 C 0.12895(14) 0.8899(2) 0.4316(2) 0.0455(9) Uani 1 1 d . . .
C45 C 0.14966(14) 0.8385(2) 0.4115(2) 0.0445(9) Uani 1 1 d . . .
C46 C 0.23693(15) 0.9495(2) 0.4694(2) 0.0571(11) Uani 1 1 d . . .
H46 H 0.2539 0.9213 0.5124 0.069 Uiso 1 1 calc R . .
C47 C 0.25077(18) 1.0183(3) 0.4754(3) 0.0725(14) Uani 1 1 d . . .
H47 H 0.2775 1.0362 0.5224 0.087 Uiso 1 1 calc R . .
C48 C 0.22575(19) 1.0611(3) 0.4132(3) 0.0706(14) Uani 1 1 d . . .
H48 H 0.2351 1.1080 0.4179 0.085 Uiso 1 1 calc R . .
C49 C 0.18676(18) 1.0342(2) 0.3439(3) 0.0651(12) Uani 1 1 d . . .
H49 H 0.1694 1.0630 0.3013 0.078 Uiso 1 1 calc R . .
C50 C 0.17319(15) 0.9644(2) 0.3373(2) 0.0521(10) Uani 1 1 d . . .
H50 H 0.1471 0.9462 0.2899 0.062 Uiso 1 1 calc R . .
C51 C 0.19783(14) 0.9214(2) 0.3998(2) 0.0432(9) Uani 1 1 d . . .
C52 C 0.18112(14) 0.8473(2) 0.3945(2) 0.0431(9) Uani 1 1 d . . .
C53 C 0.19812(14) 0.7916(2) 0.3769(2) 0.0430(9) Uani 1 1 d . . .
C54 C 0.01138(13) 0.74045(18) 0.2344(2) 0.0401(9) Uani 1 1 d . . .
C55 C 0.02807(13) 0.69032(19) 0.2079(2) 0.0398(9) Uani 1 1 d . . .
C56 C 0.02979(15) 0.6171(2) 0.2079(2) 0.0484(10) Uani 1 1 d . . .
H56 H 0.0193 0.5907 0.2291 0.058 Uiso 1 1 calc R . .
C57 C 0.04715(15) 0.5838(2) 0.1762(2) 0.0539(11) Uani 1 1 d . . .
H57 H 0.0483 0.5348 0.1760 0.065 Uiso 1 1 calc R . .
C58 C 0.06285(16) 0.6228(2) 0.1447(3) 0.0544(11) Uani 1 1 d . . .
H58 H 0.0738 0.5995 0.1225 0.065 Uiso 1 1 calc R . .
C59 C 0.06267(15) 0.6955(2) 0.1454(2) 0.0499(10) Uani 1 1 d . . .
H59 H 0.0738 0.7210 0.1247 0.060 Uiso 1 1 calc R . .
C60 C 0.04552(14) 0.7302(2) 0.1775(2) 0.0419(9) Uani 1 1 d . . .
C61 C 0.04008(14) 0.8045(2) 0.1883(2) 0.0403(9) Uani 1 1 d . . .
C62 C 0.12215(15) 0.8416(2) 0.1723(2) 0.0499(10) Uani 1 1 d . . .
H62 H 0.1427 0.8389 0.2247 0.060 Uiso 1 1 calc R . .
C63 C 0.14139(18) 0.8291(2) 0.1369(3) 0.0655(13) Uani 1 1 d . . .
H63 H 0.1746 0.8174 0.1654 0.079 Uiso 1 1 calc R . .
C64 C 0.1112(2) 0.8339(3) 0.0594(3) 0.0684(13) Uani 1 1 d . . .
H64 H 0.1241 0.8254 0.0356 0.082 Uiso 1 1 calc R . .
C65 C 0.06232(18) 0.8511(2) 0.0172(3) 0.0616(12) Uani 1 1 d . . .
H65 H 0.0422 0.8550 -0.0351 0.074 Uiso 1 1 calc R . .
C66 C 0.04276(16) 0.8629(2) 0.0525(2) 0.0510(10) Uani 1 1 d . . .
H66 H 0.0094 0.8741 0.0235 0.061 Uiso 1 1 calc R . .
C67 C 0.07250(14) 0.85813(19) 0.1304(2) 0.0402(9) Uani 1 1 d . . .
C68 C 0.05132(14) 0.86771(19) 0.1689(2) 0.0407(9) Uani 1 1 d . . .
C69 C 0.04337(13) 0.9352(2) 0.1827(2) 0.0401(9) Uani 1 1 d . . .
C70 C 0.05687(14) 1.0025(2) 0.1689(2) 0.0415(9) Uani 1 1 d . . .
C71 C 0.08107(15) 1.0193(2) 0.1410(2) 0.0501(10) Uani 1 1 d . . .
H71 H 0.0898 0.9838 0.1240 0.060 Uiso 1 1 calc R . .
C72 C 0.09179(17) 1.0886(2) 0.1391(2) 0.0566(11) Uani 1 1 d . . .
H72 H 0.1080 1.0997 0.1208 0.068 Uiso 1 1 calc R . .
C73 C 0.07862(17) 1.1418(2) 0.1641(3) 0.0599(12) Uani 1 1 d . . .
H73 H 0.0862 1.1884 0.1627 0.072 Uiso 1 1 calc R . .
C74 C 0.05451(16) 1.1268(2) 0.1908(2) 0.0536(11) Uani 1 1 d . . .
H74 H 0.0456 1.1630 0.2070 0.064 Uiso 1 1 calc R . .
C75 C 0.04336(14) 1.0564(2) 0.1936(2) 0.0434(9) Uani 1 1 d . . .
C76 C 0.02060(13) 1.02219(18) 0.2217(2) 0.0391(9) Uani 1 1 d . . .
C77 C 0.0000 1.0553(3) 0.2500 0.0398(12) Uani 1 2 d S . .
C78 C 0.0000 1.1341(3) 0.2500 0.0454(13) Uani 1 2 d S . .
C79 C 0.03828(16) 1.1714(2) 0.3132(2) 0.0544(11) Uani 1 1 d . . .
H79 H 0.0644 1.1473 0.3561 0.065 Uiso 1 1 calc R . .
C80 C 0.03799(18) 1.2440(2) 0.3128(3) 0.0635(12) Uani 1 1 d . . .
H80 H 0.0638 1.2687 0.3556 0.076 Uiso 1 1 calc R . .
C81 C 0.0000 1.2800(3) 0.2500 0.0700(19) Uani 1 2 d S . .
H81 H 0.0000 1.3290 0.2500 0.084 Uiso 1 2 calc SR . .
C82 C 0.2349(3) 0.7855(4) 0.0685(5) 0.131(3) Uani 1 1 d . . .
H82 H 0.2659 0.7866 0.0772 0.157 Uiso 1 1 calc R . .
Cl1 Cl 0.24397(11) 0.74060(16) 0.14166(17) 0.1841(11) Uani 1 1 d . . .
Cl2 Cl 0.18985(10) 0.74037(17) -0.01530(16) 0.1804(11) Uani 1 1 d . . .
Cl3 Cl 0.21677(12) 0.86939(13) 0.0662(2) 0.2084(14) Uani 1 1 d . . .
N1 N 0.14734(11) 0.58640(16) 0.36858(18) 0.0427(8) Uani 1 1 d . . .
N2 N 0.18214(11) 0.72159(16) 0.36516(18) 0.0430(8) Uani 1 1 d . . .
N3 N 0.13610(13) 0.77375(17) 0.4155(2) 0.0502(8) Uani 1 1 d . . .
N4 N 0.10676(12) 0.65637(17) 0.42020(19) 0.0460(8) Uani 1 1 d . . .
N5 N 0.01996(12) 0.80693(16) 0.22143(17) 0.0423(8) Uani 1 1 d . . .
N6 N 0.02260(11) 0.95074(15) 0.21571(16) 0.0391(7) 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'
N N 0.0061 0.0033 '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'
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
N3 Cu1 N1 171.97(13) . .
N3 Cu1 N2 91.02(13) . .
N1 Cu1 N2 96.92(13) . .
N3 Cu1 N4 81.00(13) . .
N1 Cu1 N4 91.02(13) . .
N2 Cu1 N4 171.79(13) . .
N5 Cu2 N5 80.72(18) . 2
N5 Cu2 N6 90.80(12) . .
N5 Cu2 N6 171.51(12) 2 .
N5 Cu2 N6 171.51(12) . 2
N5 Cu2 N6 90.80(12) 2 2
N6 Cu2 N6 97.68(17) . 2
C2 C1 C6 119.8(4) . .
C2 C1 C53 132.7(4) . .
C6 C1 C53 107.5(3) . .
C3 C2 C1 119.7(4) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 121.7(4) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 119.3(4) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C1 C6 C5 119.4(4) . .
C1 C6 C7 106.6(3) . .
C5 C6 C7 133.9(4) . .
N2 C7 C14 123.5(3) . .
N2 C7 C6 108.7(3) . .
C14 C7 C6 127.7(3) . .
C9 C8 C13 119.8(5) . .
C9 C8 H8 120.1 . .
C13 C8 H8 120.1 . .
C10 C9 C8 120.6(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 120.0(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 119.9(5) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 121.3(4) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C8 118.2(4) . .
C12 C13 C14 120.3(3) . .
C8 C13 C14 121.4(4) . .
C7 C14 C15 126.6(3) . .
C7 C14 C13 117.0(3) . .
C15 C14 C13 116.3(3) . .
N1 C15 C14 123.4(4) . .
N1 C15 C16 108.8(3) . .
C14 C15 C16 127.7(3) . .
C17 C16 C21 119.2(4) . .
C17 C16 C15 134.2(4) . .
C21 C16 C15 106.5(3) . .
C18 C17 C16 119.6(4) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 120.9(4) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C18 121.2(4) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 118.9(4) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C20 C21 C16 120.2(4) . .
C20 C21 C22 132.5(4) . .
C16 C21 C22 107.2(3) . .
N1 C22 C23 124.9(3) . .
N1 C22 C21 107.8(3) . .
C23 C22 C21 127.3(4) . .
C30 C23 C22 123.9(4) . .
C30 C23 C24 116.0(3) . .
C22 C23 C24 120.1(3) . .
C29 C24 C25 118.2(4) . .
C29 C24 C23 121.0(4) . .
C25 C24 C23 120.5(4) . .
C24 C25 C26 120.2(4) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C27 C26 C25 120.0(5) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.2(4) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 119.8(5) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C24 121.5(4) . .
C28 C29 H29 119.2 . .
C24 C29 H29 119.2 . .
N4 C30 C23 120.6(3) . .
N4 C30 C31 107.2(3) . .
C23 C30 C31 132.3(4) . .
C32 C31 C36 120.0(4) . .
C32 C31 C30 133.1(4) . .
C36 C31 C30 106.8(3) . .
C33 C32 C31 118.6(4) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C32 C33 C34 121.1(4) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C35 C34 C33 121.5(4) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 118.7(4) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C35 C36 C31 120.2(4) . .
C35 C36 C37 132.8(4) . .
C31 C36 C37 106.8(3) . .
N4 C37 C38 112.7(3) . .
N4 C37 C36 108.0(3) . .
C38 C37 C36 138.9(4) . .
N3 C38 C37 113.3(3) . .
N3 C38 C39 108.1(3) . .
C37 C38 C39 138.6(3) . .
C40 C39 C44 120.3(4) . .
C40 C39 C38 133.1(4) . .
C44 C39 C38 106.6(3) . .
C41 C40 C39 119.2(4) . .
C41 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
C40 C41 C42 120.2(4) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C43 C42 C41 122.5(4) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C42 C43 C44 118.1(4) . .
C42 C43 H43 120.9 . .
C44 C43 H43 120.9 . .
C43 C44 C39 119.7(4) . .
C43 C44 C45 134.2(4) . .
C39 C44 C45 106.1(3) . .
N3 C45 C52 120.6(4) . .
N3 C45 C44 108.1(3) . .
C52 C45 C44 131.2(4) . .
C47 C46 C51 120.5(4) . .
C47 C46 H46 119.8 . .
C51 C46 H46 119.8 . .
C48 C47 C46 120.9(4) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 119.4(4) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
C48 C49 C50 120.0(4) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C51 C50 C49 120.8(4) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C46 118.5(4) . .
C50 C51 C52 121.4(4) . .
C46 C51 C52 120.0(4) . .
C53 C52 C45 124.0(4) . .
C53 C52 C51 120.7(3) . .
C45 C52 C51 115.3(3) . .
N2 C53 C52 125.2(3) . .
N2 C53 C1 107.5(3) . .
C52 C53 C1 127.4(4) . .
N5 C54 C54 113.48(19) . 2
N5 C54 C55 107.5(3) . .
C54 C54 C55 138.9(2) 2 .
C56 C55 C60 119.9(3) . .
C56 C55 C54 133.3(4) . .
C60 C55 C54 106.8(3) . .
C57 C56 C55 119.5(4) . .
C57 C56 H56 120.3 . .
C55 C56 H56 120.3 . .
C56 C57 C58 120.5(4) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C59 C58 C57 121.4(4) . .
C59 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
C58 C59 C60 119.0(4) . .
C58 C59 H59 120.5 . .
C60 C59 H59 120.5 . .
C59 C60 C55 119.6(3) . .
C59 C60 C61 134.2(4) . .
C55 C60 C61 106.2(3) . .
N5 C61 C68 120.7(3) . .
N5 C61 C60 108.0(3) . .
C68 C61 C60 131.3(3) . .
C63 C62 C67 120.7(4) . .
C63 C62 H62 119.6 . .
C67 C62 H62 119.6 . .
C64 C63 C62 119.8(4) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C65 C64 C63 120.3(4) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C64 C65 C66 120.0(4) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C67 C66 C65 120.6(4) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C66 C67 C62 118.5(3) . .
C66 C67 C68 121.0(3) . .
C62 C67 C68 120.4(3) . .
C69 C68 C61 124.2(3) . .
C69 C68 C67 120.0(3) . .
C61 C68 C67 115.7(3) . .
C68 C69 N6 125.3(3) . .
C68 C69 C70 127.3(3) . .
N6 C69 C70 107.3(3) . .
C75 C70 C71 119.6(4) . .
C75 C70 C69 107.4(3) . .
C71 C70 C69 132.9(4) . .
C72 C71 C70 119.8(4) . .
C72 C71 H71 120.1 . .
C70 C71 H71 120.1 . .
C71 C72 C73 120.4(4) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C74 C73 C72 120.9(4) . .
C74 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
C73 C74 C75 119.7(4) . .
C73 C74 H74 120.2 . .
C75 C74 H74 120.2 . .
C70 C75 C74 119.6(3) . .
C70 C75 C76 106.9(3) . .
C74 C75 C76 133.5(4) . .
N6 C76 C77 124.6(3) . .
N6 C76 C75 108.1(3) . .
C77 C76 C75 127.3(3) . .
C76 C77 C76 126.8(5) . 2
C76 C77 C78 116.6(2) . .
C76 C77 C78 116.6(2) 2 .
C79 C78 C79 118.4(5) 2 .
C79 C78 C77 120.8(3) 2 .
C79 C78 C77 120.8(3) . .
C80 C79 C78 120.5(4) . .
C80 C79 H79 119.8 . .
C78 C79 H79 119.8 . .
C81 C80 C79 120.3(5) . .
C81 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C80 C81 C80 120.1(6) . 2
C80 C81 H81 120.0 . .
C80 C81 H81 120.0 2 .
Cl3 C82 Cl1 108.6(4) . .
Cl3 C82 Cl2 111.6(5) . .
Cl1 C82 Cl2 107.8(5) . .
Cl3 C82 H82 109.6 . .
Cl1 C82 H82 109.6 . .
Cl2 C82 H82 109.6 . .
C15 N1 C22 109.7(3) . .
C15 N1 Cu1 123.7(3) . .
C22 N1 Cu1 126.0(2) . .
C7 N2 C53 109.7(3) . .
C7 N2 Cu1 123.8(2) . .
C53 N2 Cu1 125.6(2) . .
C45 N3 C38 111.1(3) . .
C45 N3 Cu1 132.4(3) . .
C38 N3 Cu1 116.4(3) . .
C30 N4 C37 111.1(3) . .
C30 N4 Cu1 131.2(3) . .
C37 N4 Cu1 116.1(3) . .
C61 N5 C54 111.5(3) . .
C61 N5 Cu2 132.3(3) . .
C54 N5 Cu2 116.2(2) . .
C76 N6 C69 110.2(3) . .
C76 N6 Cu2 123.1(2) . .
C69 N6 Cu2 126.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.908(3) .
Cu1 N1 1.911(3) .
Cu1 N2 1.919(3) .
Cu1 N4 1.922(3) .
Cu2 N5 1.918(3) .
Cu2 N5 1.918(3) 2
Cu2 N6 1.922(3) .
Cu2 N6 1.922(3) 2
C1 C2 1.400(6) .
C1 C6 1.404(6) .
C1 C53 1.462(5) .
C2 C3 1.383(6) .
C2 H2 0.9300 .
C3 C4 1.387(7) .
C3 H3 0.9300 .
C4 C5 1.361(6) .
C4 H4 0.9300 .
C5 C6 1.416(5) .
C5 H5 0.9300 .
C6 C7 1.465(5) .
C7 N2 1.369(5) .
C7 C14 1.409(5) .
C8 C9 1.387(6) .
C8 C13 1.388(6) .
C8 H8 0.9300 .
C9 C10 1.373(7) .
C9 H9 0.9300 .
C10 C11 1.354(7) .
C10 H10 0.9300 .
C11 C12 1.383(6) .
C11 H11 0.9300 .
C12 C13 1.381(6) .
C12 H12 0.9300 .
C13 C14 1.504(5) .
C14 C15 1.412(5) .
C15 N1 1.372(5) .
C15 C16 1.459(5) .
C16 C17 1.393(5) .
C16 C21 1.410(5) .
C17 C18 1.375(6) .
C17 H17 0.9300 .
C18 C19 1.379(6) .
C18 H18 0.9300 .
C19 C20 1.368(6) .
C19 H19 0.9300 .
C20 C21 1.402(6) .
C20 H20 0.9300 .
C21 C22 1.460(5) .
C22 N1 1.390(5) .
C22 C23 1.413(5) .
C23 C30 1.399(5) .
C23 C24 1.499(5) .
C24 C29 1.382(5) .
C24 C25 1.386(6) .
C25 C26 1.400(6) .
C25 H25 0.9300 .
C26 C27 1.358(7) .
C26 H26 0.9300 .
C27 C28 1.378(7) .
C27 H27 0.9300 .
C28 C29 1.367(6) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 N4 1.349(5) .
C30 C31 1.471(5) .
C31 C32 1.394(5) .
C31 C36 1.411(6) .
C32 C33 1.383(6) .
C32 H32 0.9300 .
C33 C34 1.389(7) .
C33 H33 0.9300 .
C34 C35 1.362(6) .
C34 H34 0.9300 .
C35 C36 1.402(5) .
C35 H35 0.9300 .
C36 C37 1.433(5) .
C37 N4 1.382(5) .
C37 C38 1.403(5) .
C38 N3 1.380(5) .
C38 C39 1.438(6) .
C39 C40 1.388(5) .
C39 C44 1.430(5) .
C40 C41 1.378(6) .
C40 H40 0.9300 .
C41 C42 1.384(6) .
C41 H41 0.9300 .
C42 C43 1.381(6) .
C42 H42 0.9300 .
C43 C44 1.392(6) .
C43 H43 0.9300 .
C44 C45 1.466(5) .
C45 N3 1.344(5) .
C45 C52 1.410(5) .
C46 C47 1.369(7) .
C46 C51 1.383(6) .
C46 H46 0.9300 .
C47 C48 1.367(7) .
C47 H47 0.9300 .
C48 C49 1.370(6) .
C48 H48 0.9300 .
C49 C50 1.383(6) .
C49 H49 0.9300 .
C50 C51 1.373(5) .
C50 H50 0.9300 .
C51 C52 1.499(5) .
C52 C53 1.400(5) .
C53 N2 1.398(5) .
C54 N5 1.374(4) .
C54 C54 1.389(7) 2
C54 C55 1.448(5) .
C55 C56 1.390(5) .
C55 C60 1.419(5) .
C56 C57 1.378(6) .
C56 H56 0.9300 .
C57 C58 1.384(6) .
C57 H57 0.9300 .
C58 C59 1.378(5) .
C58 H58 0.9300 .
C59 C60 1.393(5) .
C59 H59 0.9300 .
C60 C61 1.464(5) .
C61 N5 1.344(4) .
C61 C68 1.425(5) .
C62 C63 1.385(6) .
C62 C67 1.387(5) .
C62 H62 0.9300 .
C63 C64 1.375(7) .
C63 H63 0.9300 .
C64 C65 1.367(6) .
C64 H64 0.9300 .
C65 C66 1.390(6) .
C65 H65 0.9300 .
C66 C67 1.385(5) .
C66 H66 0.9300 .
C67 C68 1.500(5) .
C68 C69 1.391(5) .
C69 N6 1.393(4) .
C69 C70 1.467(5) .
C70 C75 1.399(5) .
C70 C71 1.402(5) .
C71 C72 1.375(6) .
C71 H71 0.9300 .
C72 C73 1.386(6) .
C72 H72 0.9300 .
C73 C74 1.370(6) .
C73 H73 0.9300 .
C74 C75 1.405(5) .
C74 H74 0.9300 .
C75 C76 1.473(5) .
C76 N6 1.368(4) .
C76 C77 1.405(4) .
C77 C76 1.405(4) 2
C77 C78 1.492(7) .
C78 C79 1.384(5) 2
C78 C79 1.384(5) .
C79 C80 1.376(6) .
C79 H79 0.9300 .
C80 C81 1.363(5) .
C80 H80 0.9300 .
C81 C80 1.363(5) 2
C81 H81 0.9300 .
C82 Cl3 1.702(8) .
C82 Cl1 1.730(9) .
C82 Cl2 1.744(8) .
C82 H82 0.9800 .
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
C6 C1 C2 C3 1.2(6) . . . .
C53 C1 C2 C3 178.9(4) . . . .
C1 C2 C3 C4 -1.9(7) . . . .
C2 C3 C4 C5 1.3(8) . . . .
C3 C4 C5 C6 0.2(8) . . . .
C2 C1 C6 C5 0.2(6) . . . .
C53 C1 C6 C5 -178.0(4) . . . .
C2 C1 C6 C7 178.4(4) . . . .
C53 C1 C6 C7 0.1(4) . . . .
C4 C5 C6 C1 -0.9(7) . . . .
C4 C5 C6 C7 -178.4(5) . . . .
C1 C6 C7 N2 -0.7(4) . . . .
C5 C6 C7 N2 177.1(4) . . . .
C1 C6 C7 C14 178.4(4) . . . .
C5 C6 C7 C14 -3.9(8) . . . .
C13 C8 C9 C10 -1.7(8) . . . .
C8 C9 C10 C11 0.7(9) . . . .
C9 C10 C11 C12 0.1(9) . . . .
C10 C11 C12 C13 0.0(8) . . . .
C11 C12 C13 C8 -1.0(7) . . . .
C11 C12 C13 C14 -179.6(4) . . . .
C9 C8 C13 C12 1.8(7) . . . .
C9 C8 C13 C14 -179.6(4) . . . .
N2 C7 C14 C15 -7.0(6) . . . .
C6 C7 C14 C15 174.1(4) . . . .
N2 C7 C14 C13 176.1(3) . . . .
C6 C7 C14 C13 -2.9(6) . . . .
C12 C13 C14 C7 95.9(5) . . . .
C8 C13 C14 C7 -82.7(5) . . . .
C12 C13 C14 C15 -81.4(5) . . . .
C8 C13 C14 C15 100.0(5) . . . .
C7 C14 C15 N1 -8.0(6) . . . .
C13 C14 C15 N1 168.9(3) . . . .
C7 C14 C15 C16 176.9(4) . . . .
C13 C14 C15 C16 -6.2(6) . . . .
N1 C15 C16 C17 174.8(4) . . . .
C14 C15 C16 C17 -9.5(7) . . . .
N1 C15 C16 C21 -2.2(4) . . . .
C14 C15 C16 C21 173.5(4) . . . .
C21 C16 C17 C18 -0.5(7) . . . .
C15 C16 C17 C18 -177.2(5) . . . .
C16 C17 C18 C19 -1.0(8) . . . .
C17 C18 C19 C20 1.8(8) . . . .
C18 C19 C20 C21 -1.1(8) . . . .
C19 C20 C21 C16 -0.4(7) . . . .
C19 C20 C21 C22 177.0(5) . . . .
C17 C16 C21 C20 1.2(6) . . . .
C15 C16 C21 C20 178.7(4) . . . .
C17 C16 C21 C22 -176.8(4) . . . .
C15 C16 C21 C22 0.8(4) . . . .
C20 C21 C22 N1 -176.7(4) . . . .
C16 C21 C22 N1 0.9(4) . . . .
C20 C21 C22 C23 5.1(7) . . . .
C16 C21 C22 C23 -177.2(4) . . . .
N1 C22 C23 C30 9.3(6) . . . .
C21 C22 C23 C30 -172.9(4) . . . .
N1 C22 C23 C24 -169.4(4) . . . .
C21 C22 C23 C24 8.4(6) . . . .
C30 C23 C24 C29 78.0(5) . . . .
C22 C23 C24 C29 -103.3(5) . . . .
C30 C23 C24 C25 -94.9(5) . . . .
C22 C23 C24 C25 83.9(5) . . . .
C29 C24 C25 C26 -1.2(6) . . . .
C23 C24 C25 C26 171.9(4) . . . .
C24 C25 C26 C27 -0.6(7) . . . .
C25 C26 C27 C28 2.3(8) . . . .
C26 C27 C28 C29 -2.2(7) . . . .
C27 C28 C29 C24 0.4(7) . . . .
C25 C24 C29 C28 1.3(6) . . . .
C23 C24 C29 C28 -171.7(4) . . . .
C22 C23 C30 N4 5.7(6) . . . .
C24 C23 C30 N4 -175.6(4) . . . .
C22 C23 C30 C31 -174.5(4) . . . .
C24 C23 C30 C31 4.2(6) . . . .
N4 C30 C31 C32 -175.4(4) . . . .
C23 C30 C31 C32 4.8(8) . . . .
N4 C30 C31 C36 2.0(4) . . . .
C23 C30 C31 C36 -177.8(4) . . . .
C36 C31 C32 C33 0.2(6) . . . .
C30 C31 C32 C33 177.3(4) . . . .
C31 C32 C33 C34 -0.6(7) . . . .
C32 C33 C34 C35 0.9(8) . . . .
C33 C34 C35 C36 -0.6(7) . . . .
C34 C35 C36 C31 0.2(6) . . . .
C34 C35 C36 C37 -174.5(4) . . . .
C32 C31 C36 C35 0.0(6) . . . .
C30 C31 C36 C35 -177.8(4) . . . .
C32 C31 C36 C37 175.9(4) . . . .
C30 C31 C36 C37 -1.9(4) . . . .
C35 C36 C37 N4 176.3(4) . . . .
C31 C36 C37 N4 1.1(4) . . . .
C35 C36 C37 C38 4.3(9) . . . .
C31 C36 C37 C38 -170.9(5) . . . .
N4 C37 C38 N3 -8.0(5) . . . .
C36 C37 C38 N3 163.8(5) . . . .
N4 C37 C38 C39 171.7(5) . . . .
C36 C37 C38 C39 -16.5(9) . . . .
N3 C38 C39 C40 175.7(4) . . . .
C37 C38 C39 C40 -4.0(9) . . . .
N3 C38 C39 C44 -1.1(4) . . . .
C37 C38 C39 C44 179.1(5) . . . .
C44 C39 C40 C41 -0.6(6) . . . .
C38 C39 C40 C41 -177.1(4) . . . .
C39 C40 C41 C42 1.3(6) . . . .
C40 C41 C42 C43 -0.6(7) . . . .
C41 C42 C43 C44 -0.8(6) . . . .
C42 C43 C44 C39 1.4(6) . . . .
C42 C43 C44 C45 177.5(4) . . . .
C40 C39 C44 C43 -0.8(6) . . . .
C38 C39 C44 C43 176.6(4) . . . .
C40 C39 C44 C45 -177.8(4) . . . .
C38 C39 C44 C45 -0.5(4) . . . .
C43 C44 C45 N3 -174.5(4) . . . .
C39 C44 C45 N3 2.0(4) . . . .
C43 C44 C45 C52 9.4(8) . . . .
C39 C44 C45 C52 -174.1(4) . . . .
C51 C46 C47 C48 1.3(7) . . . .
C46 C47 C48 C49 -0.9(8) . . . .
C47 C48 C49 C50 -0.2(8) . . . .
C48 C49 C50 C51 1.1(7) . . . .
C49 C50 C51 C46 -0.8(6) . . . .
C49 C50 C51 C52 175.2(4) . . . .
C47 C46 C51 C50 -0.4(6) . . . .
C47 C46 C51 C52 -176.5(4) . . . .
N3 C45 C52 C53 3.6(6) . . . .
C44 C45 C52 C53 179.3(4) . . . .
N3 C45 C52 C51 -173.8(3) . . . .
C44 C45 C52 C51 1.9(6) . . . .
C50 C51 C52 C53 87.9(5) . . . .
C46 C51 C52 C53 -96.1(5) . . . .
C50 C51 C52 C45 -94.7(5) . . . .
C46 C51 C52 C45 81.3(5) . . . .
C45 C52 C53 N2 7.8(6) . . . .
C51 C52 C53 N2 -175.1(3) . . . .
C45 C52 C53 C1 -173.9(4) . . . .
C51 C52 C53 C1 3.3(6) . . . .
C2 C1 C53 N2 -177.5(4) . . . .
C6 C1 C53 N2 0.4(4) . . . .
C2 C1 C53 C52 3.9(7) . . . .
C6 C1 C53 C52 -178.2(4) . . . .
N5 C54 C55 C56 178.3(4) . . . .
C54 C54 C55 C56 -4.3(10) 2 . . .
N5 C54 C55 C60 -1.4(4) . . . .
C54 C54 C55 C60 176.0(6) 2 . . .
C60 C55 C56 C57 -1.9(6) . . . .
C54 C55 C56 C57 178.5(4) . . . .
C55 C56 C57 C58 0.1(6) . . . .
C56 C57 C58 C59 1.4(7) . . . .
C57 C58 C59 C60 -1.1(6) . . . .
C58 C59 C60 C55 -0.8(6) . . . .
C58 C59 C60 C61 179.8(4) . . . .
C56 C55 C60 C59 2.2(6) . . . .
C54 C55 C60 C59 -178.1(3) . . . .
C56 C55 C60 C61 -178.2(3) . . . .
C54 C55 C60 C61 1.5(4) . . . .
C59 C60 C61 N5 178.4(4) . . . .
C55 C60 C61 N5 -1.1(4) . . . .
C59 C60 C61 C68 -0.3(7) . . . .
C55 C60 C61 C68 -179.8(4) . . . .
C67 C62 C63 C64 0.8(7) . . . .
C62 C63 C64 C65 0.2(7) . . . .
C63 C64 C65 C66 -0.9(7) . . . .
C64 C65 C66 C67 0.7(7) . . . .
C65 C66 C67 C62 0.2(6) . . . .
C65 C66 C67 C68 -177.4(4) . . . .
C63 C62 C67 C66 -1.0(6) . . . .
C63 C62 C67 C68 176.6(4) . . . .
N5 C61 C68 C69 0.8(6) . . . .
C60 C61 C68 C69 179.3(4) . . . .
N5 C61 C68 C67 -178.5(3) . . . .
C60 C61 C68 C67 0.0(6) . . . .
C66 C67 C68 C69 -81.1(5) . . . .
C62 C67 C68 C69 101.4(4) . . . .
C66 C67 C68 C61 98.3(4) . . . .
C62 C67 C68 C61 -79.3(5) . . . .
C61 C68 C69 N6 -1.3(6) . . . .
C67 C68 C69 N6 177.9(3) . . . .
C61 C68 C69 C70 175.7(4) . . . .
C67 C68 C69 C70 -5.0(6) . . . .
C68 C69 C70 C75 -177.9(4) . . . .
N6 C69 C70 C75 -0.4(4) . . . .
C68 C69 C70 C71 -1.4(7) . . . .
N6 C69 C70 C71 176.1(4) . . . .
C75 C70 C71 C72 0.7(6) . . . .
C69 C70 C71 C72 -175.5(4) . . . .
C70 C71 C72 C73 -0.3(7) . . . .
C71 C72 C73 C74 -0.4(7) . . . .
C72 C73 C74 C75 0.6(7) . . . .
C71 C70 C75 C74 -0.4(6) . . . .
C69 C70 C75 C74 176.7(4) . . . .
C71 C70 C75 C76 -178.0(3) . . . .
C69 C70 C75 C76 -0.9(4) . . . .
C73 C74 C75 C70 -0.2(6) . . . .
C73 C74 C75 C76 176.6(4) . . . .
C70 C75 C76 N6 2.0(4) . . . .
C74 C75 C76 N6 -175.1(4) . . . .
C70 C75 C76 C77 -177.8(3) . . . .
C74 C75 C76 C77 5.1(7) . . . .
N6 C76 C77 C76 1.7(3) . . . 2
C75 C76 C77 C76 -178.4(4) . . . 2
N6 C76 C77 C78 -178.3(3) . . . .
C75 C76 C77 C78 1.6(4) . . . .
C76 C77 C78 C79 86.7(3) . . . 2
C76 C77 C78 C79 -93.3(3) 2 . . 2
C76 C77 C78 C79 -93.3(3) . . . .
C76 C77 C78 C79 86.7(3) 2 . . .
C79 C78 C79 C80 0.1(3) 2 . . .
C77 C78 C79 C80 -179.9(3) . . . .
C78 C79 C80 C81 -0.2(6) . . . .
C79 C80 C81 C80 0.1(3) . . . 2
C14 C15 N1 C22 -173.1(3) . . . .
C16 C15 N1 C22 2.8(4) . . . .
C14 C15 N1 Cu1 15.5(5) . . . .
C16 C15 N1 Cu1 -168.6(2) . . . .
C23 C22 N1 C15 175.9(4) . . . .
C21 C22 N1 C15 -2.3(4) . . . .
C23 C22 N1 Cu1 -13.0(5) . . . .
C21 C22 N1 Cu1 168.9(3) . . . .
N2 Cu1 N1 C15 -8.7(3) . . . .
N4 Cu1 N1 C15 173.3(3) . . . .
N2 Cu1 N1 C22 -178.8(3) . . . .
N4 Cu1 N1 C22 3.3(3) . . . .
C14 C7 N2 C53 -178.1(4) . . . .
C6 C7 N2 C53 1.0(4) . . . .
C14 C7 N2 Cu1 12.2(5) . . . .
C6 C7 N2 Cu1 -168.7(3) . . . .
C52 C53 N2 C7 177.8(4) . . . .
C1 C53 N2 C7 -0.9(4) . . . .
C52 C53 N2 Cu1 -12.8(5) . . . .
C1 C53 N2 Cu1 168.6(2) . . . .
N3 Cu1 N2 C7 174.3(3) . . . .
N1 Cu1 N2 C7 -4.5(3) . . . .
N3 Cu1 N2 C53 6.3(3) . . . .
N1 Cu1 N2 C53 -172.5(3) . . . .
C52 C45 N3 C38 173.8(4) . . . .
C44 C45 N3 C38 -2.8(5) . . . .
C52 C45 N3 Cu1 -9.7(6) . . . .
C44 C45 N3 Cu1 173.7(3) . . . .
C37 C38 N3 C45 -177.7(3) . . . .
C39 C38 N3 C45 2.5(5) . . . .
C37 C38 N3 Cu1 5.2(5) . . . .
C39 C38 N3 Cu1 -174.6(3) . . . .
N2 Cu1 N3 C45 4.6(4) . . . .
N4 Cu1 N3 C45 -177.3(4) . . . .
N2 Cu1 N3 C38 -179.0(3) . . . .
N4 Cu1 N3 C38 -0.9(3) . . . .
C23 C30 N4 C37 178.5(4) . . . .
C31 C30 N4 C37 -1.3(4) . . . .
C23 C30 N4 Cu1 -17.0(6) . . . .
C31 C30 N4 Cu1 163.1(3) . . . .
C38 C37 N4 C30 174.5(3) . . . .
C36 C37 N4 C30 0.2(5) . . . .
C38 C37 N4 Cu1 7.5(4) . . . .
C36 C37 N4 Cu1 -166.8(2) . . . .
N3 Cu1 N4 C30 -167.5(4) . . . .
N1 Cu1 N4 C30 11.6(4) . . . .
N3 Cu1 N4 C37 -3.7(3) . . . .
N1 Cu1 N4 C37 175.4(3) . . . .
C68 C61 N5 C54 179.1(3) . . . .
C60 C61 N5 C54 0.2(4) . . . .
C68 C61 N5 Cu2 1.2(6) . . . .
C60 C61 N5 Cu2 -177.7(3) . . . .
C54 C54 N5 C61 -177.4(4) 2 . . .
C55 C54 N5 C61 0.7(4) . . . .
C54 C54 N5 Cu2 0.9(5) 2 . . .
C55 C54 N5 Cu2 179.0(2) . . . .
N5 Cu2 N5 C61 177.5(4) 2 . . .
N6 Cu2 N5 C61 -1.9(4) . . . .
N5 Cu2 N5 C54 -0.31(19) 2 . . .
N6 Cu2 N5 C54 -179.7(3) . . . .
C77 C76 N6 C69 177.5(3) . . . .
C75 C76 N6 C69 -2.4(4) . . . .
C77 C76 N6 Cu2 -3.1(5) . . . .
C75 C76 N6 Cu2 177.0(2) . . . .
C68 C69 N6 C76 179.3(4) . . . .
C70 C69 N6 C76 1.8(4) . . . .
C68 C69 N6 Cu2 0.0(5) . . . .
C70 C69 N6 Cu2 -177.6(2) . . . .
N5 Cu2 N6 C76 -178.0(3) . . . .
N6 Cu2 N6 C76 1.5(2) 2 . . .
N5 Cu2 N6 C69 1.3(3) . . . .
N6 Cu2 N6 C69 -179.2(4) 2 . . .
