#------------------------------------------------------------------------------
#$Date: 2015-08-06 13:41:27 +0300 (Thu, 06 Aug 2015) $
#$Revision: 152988 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117607.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_7117607
loop_
_publ_author_name
'Doistau, Benjamin'
'Cantin, Jean-Louis'
'Chamoreau, Lise-Marie'
'Marvaud, Valérie'
'Hasenknopf, Bernold'
'Vives, Guillaume'
_publ_section_title
;
 Mechanical switching of magnetic interaction by tweezers-type complex.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12916
_journal_page_last               12919
_journal_paper_doi               10.1039/c5cc04980f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C91 H98 Cl2 Cu2 N7 O4 Zn, 3(C H Cl3)'
_chemical_formula_sum            'C94 H101 Cl11 Cu2 N7 O4 Zn'
_chemical_formula_weight         1975.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_creation_date             2014-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   69.071(3)
_cell_length_b                   14.7327(6)
_cell_length_c                   19.7966(8)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    200
_cell_measurement_theta_max      69.87
_cell_measurement_theta_min      4.74
_cell_volume                     19943.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker QUAZAR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84593
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.156
_diffrn_reflns_theta_min         2.585
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.6428.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8168
_exptl_crystal_preparation       CHCl3
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         18504
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1098P)²+79.7007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15500
_reflns_number_total             18504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04980f2.cif
_cod_data_source_block           bd251114_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        19942.9(14)
_cod_database_code               7117607
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C96A-Cl13 = C96A-Cl14 = C96A-Cl15
 1.79 with sigma of 0.02
 C96B-Cl16 = C96B-Cl17 = C96B-Cl18
 1.79 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C96A \\sim Cl13 \\sim Cl14 \\sim Cl15: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C96B \\sim Cl16 \\sim Cl17 \\sim Cl18: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C96A, Cl13, Cl14, Cl15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C96B, Cl16, Cl17, Cl18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C93(0.5) H93(0.5) C94(0.5) H94(0.5) C95(0.5) H95(0.5) Cl10(0.5)
 Cl11(0.5) Cl12(0.5) C96A(0.25) H96A(0.25) Cl13(0.25) Cl14(0.25) Cl15(0.25)
 C96B(0.25) H96B(0.25) Cl16(0.25) Cl17(0.25) Cl18(0.25)
6.a Ternary CH refined with riding coordinates:
 C92(H92), C93(H93), C94(H94), C95(H95), C96A(H96A), C96B(H96B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
 C26(H26), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C50(H50),
  C51(H51), C52(H52), C57(H57), C58(H58), C61(H61), C62(H62), C64(H64),
 C66(H66), C79(H79), C81(H81)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52299(2) 0.24895(4) 0.51161(2) 0.03616(14) Uani 1 1 d . . . . .
Cu1 Cu 0.64017(2) 0.22361(3) 0.46732(3) 0.03206(14) Uani 1 1 d . . . . .
Cu2 Cu 0.64048(2) 0.27890(4) 0.66657(3) 0.03499(15) Uani 1 1 d . . . . .
Cl1 Cl 0.53866(2) 0.20174(7) 0.42622(5) 0.0412(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53870(2) 0.29707(7) 0.61206(5) 0.0401(2) Uani 1 1 d . . . . .
O1 O 0.63819(4) 0.32064(19) 0.40390(14) 0.0408(6) Uani 1 1 d . . . . .
O2 O 0.66755(4) 0.22357(19) 0.46907(16) 0.0442(7) Uani 1 1 d . . . . .
O3 O 0.66787(4) 0.2812(2) 0.69152(17) 0.0509(7) Uani 1 1 d . . . . .
O4 O 0.63879(4) 0.1812(2) 0.72778(14) 0.0451(7) Uani 1 1 d . . . . .
N1 N 0.61208(4) 0.21315(19) 0.46289(14) 0.0290(6) Uani 1 1 d . . . . .
N2 N 0.64072(5) 0.1280(2) 0.53465(15) 0.0353(7) Uani 1 1 d . . . . .
N3 N 0.51393(5) 0.1142(2) 0.55476(16) 0.0417(8) Uani 1 1 d . . . . .
N4 N 0.49210(5) 0.2490(3) 0.49684(17) 0.0457(9) Uani 1 1 d . . . . .
N5 N 0.51353(5) 0.3837(2) 0.45960(15) 0.0400(7) Uani 1 1 d . . . . .
N6 N 0.64067(4) 0.3751(2) 0.59977(16) 0.0360(7) Uani 1 1 d . . . . .
N7 N 0.61228(4) 0.2879(2) 0.64438(14) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.62257(5) 0.3586(3) 0.37089(19) 0.0370(8) Uani 1 1 d . . . . .
C2 C 0.62459(6) 0.4356(3) 0.3284(2) 0.0428(9) Uani 1 1 d . . . . .
C3 C 0.60775(6) 0.4749(3) 0.2951(2) 0.0526(11) Uani 1 1 d . . . . .
H3 H 0.6092 0.5271 0.2682 0.063 Uiso 1 1 calc R . . . .
C4 C 0.58855(6) 0.4436(3) 0.2979(2) 0.0504(11) Uani 1 1 d . . . . .
C5 C 0.58670(6) 0.3694(3) 0.33766(19) 0.0407(9) Uani 1 1 d . . . . .
H5 H 0.5740 0.3456 0.3404 0.049 Uiso 1 1 calc R . . . .
C6 C 0.60336(5) 0.3268(3) 0.37511(18) 0.0338(8) Uani 1 1 d . . . . .
C7 C 0.64515(6) 0.4722(3) 0.3209(2) 0.0514(11) Uani 1 1 d . . . . .
C8 C 0.65676(8) 0.3989(4) 0.2892(3) 0.0726(16) Uani 1 1 d . . . . .
H8A H 0.6702 0.4203 0.2881 0.109 Uiso 1 1 calc GR . . . .
H8B H 0.6505 0.3863 0.2426 0.109 Uiso 1 1 calc GR . . . .
H8C H 0.6571 0.3434 0.3165 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.65614(7) 0.5003(4) 0.3902(3) 0.0584(12) Uani 1 1 d . . . . .
H9A H 0.6584 0.4468 0.4197 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.6484 0.5449 0.4114 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.6687 0.5272 0.3839 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.64400(8) 0.5561(4) 0.2736(3) 0.0734(17) Uani 1 1 d . . . . .
H10A H 0.6573 0.5772 0.2696 0.110 Uiso 1 1 calc GR . . . .
H10B H 0.6368 0.6046 0.2928 0.110 Uiso 1 1 calc GR . . . .
H10C H 0.6373 0.5396 0.2283 0.110 Uiso 1 1 calc GR . . . .
C11 C 0.57104(7) 0.4953(4) 0.2589(3) 0.0649(15) Uani 1 1 d . . . . .
C12 C 0.55159(7) 0.4498(5) 0.2666(3) 0.0760(18) Uani 1 1 d . . . . .
H12A H 0.5408 0.4852 0.2420 0.114 Uiso 1 1 calc GR . . . .
H12B H 0.5501 0.4467 0.3150 0.114 Uiso 1 1 calc GR . . . .
H12C H 0.5514 0.3883 0.2476 0.114 Uiso 1 1 calc GR . . . .
C13 C 0.57075(10) 0.5928(5) 0.2863(5) 0.107(3) Uani 1 1 d . . . . .
H13A H 0.5829 0.6238 0.2796 0.161 Uiso 1 1 calc GR . . . .
H13B H 0.5696 0.5913 0.3351 0.161 Uiso 1 1 calc GR . . . .
H13C H 0.5596 0.6256 0.2617 0.161 Uiso 1 1 calc GR . . . .
C14 C 0.57291(8) 0.4978(6) 0.1833(3) 0.093(2) Uani 1 1 d . . . . .
H14A H 0.5844 0.5335 0.1764 0.140 Uiso 1 1 calc GR . . . .
H14B H 0.5612 0.5256 0.1580 0.140 Uiso 1 1 calc GR . . . .
H14C H 0.5743 0.4358 0.1668 0.140 Uiso 1 1 calc GR . . . .
C15 C 0.59910(5) 0.2565(2) 0.42053(17) 0.0308(7) Uani 1 1 d . . . . .
H15 H 0.5858 0.2401 0.4198 0.037 Uiso 1 1 calc R . . . .
C16 C 0.60646(5) 0.1501(2) 0.51006(17) 0.0303(7) Uani 1 1 d . . . . .
C17 C 0.62202(6) 0.1029(2) 0.54819(18) 0.0338(8) Uani 1 1 d . . . . .
C18 C 0.61782(7) 0.0372(3) 0.5951(2) 0.0450(10) Uani 1 1 d . . . . .
H18 H 0.6282 0.0040 0.6204 0.054 Uiso 1 1 calc R . . . .
C19 C 0.59872(6) 0.0201(3) 0.6049(2) 0.0445(9) Uani 1 1 d . . . . .
H19 H 0.5960 -0.0255 0.6362 0.053 Uiso 1 1 calc R . . . .
C20 C 0.58337(6) 0.0702(2) 0.56871(18) 0.0356(8) Uani 1 1 d . . . . .
C21 C 0.58737(5) 0.1347(2) 0.52157(17) 0.0316(7) Uani 1 1 d . . . . .
H21 H 0.5770 0.1686 0.4970 0.038 Uiso 1 1 calc R . . . .
C22 C 0.65673(6) 0.0874(3) 0.5633(2) 0.0451(9) Uani 1 1 d . . . . .
H22 H 0.6553 0.0434 0.5973 0.054 Uiso 1 1 calc R . . . .
C23 C 0.67575(6) 0.1028(3) 0.5485(2) 0.0507(10) Uani 1 1 d . . . . .
C24 C 0.69060(7) 0.0444(4) 0.5819(3) 0.0656(14) Uani 1 1 d . . . . .
H24 H 0.6874 0.0029 0.6154 0.079 Uiso 1 1 calc R . . . .
C25 C 0.70928(7) 0.0469(4) 0.5670(3) 0.0726(16) Uani 1 1 d . . . . .
C26 C 0.71328(7) 0.1091(4) 0.5179(3) 0.0713(16) Uani 1 1 d . . . . .
H26 H 0.7262 0.1104 0.5069 0.086 Uiso 1 1 calc R . . . .
C27 C 0.69988(6) 0.1693(3) 0.4836(3) 0.0553(12) Uani 1 1 d . . . . .
C28 C 0.68038(6) 0.1672(3) 0.4996(2) 0.0447(9) Uani 1 1 d . . . . .
C29 C 0.72547(9) -0.0169(5) 0.6005(5) 0.098(2) Uani 1 1 d . . . . .
C30 C 0.71939(11) -0.0662(6) 0.6616(5) 0.124(3) Uani 1 1 d . . . . .
H30A H 0.7094 -0.1117 0.6457 0.186 Uiso 1 1 calc GR . . . .
H30B H 0.7140 -0.0224 0.6912 0.186 Uiso 1 1 calc GR . . . .
H30C H 0.7308 -0.0962 0.6871 0.186 Uiso 1 1 calc GR . . . .
C31 C 0.72992(14) -0.0848(7) 0.5469(6) 0.150(4) Uani 1 1 d . . . . .
H31A H 0.7181 -0.1191 0.5302 0.225 Uiso 1 1 calc GR . . . .
H31B H 0.7401 -0.1267 0.5672 0.225 Uiso 1 1 calc GR . . . .
H31C H 0.7344 -0.0524 0.5088 0.225 Uiso 1 1 calc GR . . . .
C32 C 0.74384(10) 0.0370(6) 0.6259(6) 0.143(4) Uani 1 1 d . . . . .
H32A H 0.7534 -0.0028 0.6527 0.215 Uiso 1 1 calc GR . . . .
H32B H 0.7405 0.0873 0.6545 0.215 Uiso 1 1 calc GR . . . .
H32C H 0.7495 0.0611 0.5868 0.215 Uiso 1 1 calc GR . . . .
C33 C 0.70539(7) 0.2351(4) 0.4290(3) 0.0675(15) Uani 1 1 d . . . . .
C34 C 0.69332(9) 0.2151(5) 0.3607(3) 0.0793(17) Uani 1 1 d . . . . .
H34A H 0.6794 0.2245 0.3639 0.119 Uiso 1 1 calc GR . . . .
H34B H 0.6954 0.1520 0.3478 0.119 Uiso 1 1 calc GR . . . .
H34C H 0.6973 0.2558 0.3260 0.119 Uiso 1 1 calc GR . . . .
C35 C 0.70212(9) 0.3336(4) 0.4491(4) 0.0854(19) Uani 1 1 d . . . . .
H35A H 0.6881 0.3442 0.4491 0.128 Uiso 1 1 calc GR . . . .
H35B H 0.7070 0.3745 0.4162 0.128 Uiso 1 1 calc GR . . . .
H35C H 0.7092 0.3453 0.4948 0.128 Uiso 1 1 calc GR . . . .
C36 C 0.72720(9) 0.2259(5) 0.4188(5) 0.114(3) Uani 1 1 d . . . . .
H36A H 0.7303 0.2721 0.3864 0.171 Uiso 1 1 calc GR . . . .
H36B H 0.7295 0.1654 0.4008 0.171 Uiso 1 1 calc GR . . . .
H36C H 0.7356 0.2344 0.4626 0.171 Uiso 1 1 calc GR . . . .
C37 C 0.56342(6) 0.0583(3) 0.57881(19) 0.0395(9) Uani 1 1 d . . . . .
C38 C 0.54628(6) 0.0567(3) 0.5824(2) 0.0406(9) Uani 1 1 d . . . . .
C39 C 0.52576(6) 0.0492(3) 0.5850(2) 0.0432(10) Uani 1 1 d . . . . .
C40 C 0.51848(8) -0.0267(3) 0.6158(2) 0.0568(12) Uani 1 1 d . . . . .
H40 H 0.5272 -0.0706 0.6383 0.068 Uiso 1 1 calc R . . . .
C41 C 0.49867(8) -0.0367(4) 0.6132(3) 0.0654(15) Uani 1 1 d . . . . .
H41 H 0.4934 -0.0879 0.6335 0.078 Uiso 1 1 calc R . . . .
C42 C 0.48664(8) 0.0276(4) 0.5810(2) 0.0652(15) Uani 1 1 d . . . . .
H42 H 0.4729 0.0206 0.5774 0.078 Uiso 1 1 calc R . . . .
C43 C 0.49450(6) 0.1043(4) 0.5532(2) 0.0506(11) Uani 1 1 d . . . . .
C44 C 0.48238(6) 0.1782(4) 0.5199(2) 0.0564(13) Uani 1 1 d . . . . .
C45 C 0.46202(8) 0.1766(6) 0.5108(3) 0.085(2) Uani 1 1 d . . . . .
H45 H 0.4552 0.1267 0.5269 0.102 Uiso 1 1 calc R . . . .
C46 C 0.45191(8) 0.2477(6) 0.4786(4) 0.104(3) Uani 1 1 d . . . . .
H46 H 0.4380 0.2469 0.4717 0.124 Uiso 1 1 calc R . . . .
C47 C 0.46179(8) 0.3206(6) 0.4557(3) 0.087(2) Uani 1 1 d . . . . .
H47 H 0.4549 0.3708 0.4339 0.104 Uiso 1 1 calc R . . . .
C48 C 0.48223(6) 0.3184(4) 0.4657(2) 0.0565(13) Uani 1 1 d . . . . .
C49 C 0.49412(6) 0.3930(3) 0.4426(2) 0.0483(11) Uani 1 1 d . . . . .
C50 C 0.48597(7) 0.4678(4) 0.4065(2) 0.0595(14) Uani 1 1 d . . . . .
H50 H 0.4722 0.4736 0.3964 0.071 Uiso 1 1 calc R . . . .
C51 C 0.49790(8) 0.5331(4) 0.3855(2) 0.0661(15) Uani 1 1 d . . . . .
H51 H 0.4925 0.5838 0.3598 0.079 Uiso 1 1 calc R . . . .
C52 C 0.51779(7) 0.5246(3) 0.4020(2) 0.0528(11) Uani 1 1 d . . . . .
H52 H 0.5264 0.5688 0.3878 0.063 Uiso 1 1 calc R . . . .
C53 C 0.52518(6) 0.4488(3) 0.44052(18) 0.0396(9) Uani 1 1 d . . . . .
C54 C 0.54575(6) 0.4420(3) 0.46263(19) 0.0382(8) Uani 1 1 d . . . . .
C55 C 0.56291(6) 0.4416(2) 0.48269(18) 0.0361(8) Uani 1 1 d . . . . .
C56 C 0.58292(5) 0.4308(2) 0.51173(18) 0.0330(7) Uani 1 1 d . . . . .
C57 C 0.59813(6) 0.4813(3) 0.4899(2) 0.0437(9) Uani 1 1 d . . . . .
H57 H 0.5952 0.5268 0.4560 0.052 Uiso 1 1 calc R . . . .
C58 C 0.61729(6) 0.4651(3) 0.5177(2) 0.0436(9) Uani 1 1 d . . . . .
H58 H 0.6275 0.4989 0.5022 0.052 Uiso 1 1 calc R . . . .
C59 C 0.62176(5) 0.4000(2) 0.56803(18) 0.0336(8) Uani 1 1 d . . . . .
C60 C 0.60631(5) 0.3512(2) 0.59175(17) 0.0293(7) Uani 1 1 d . . . . .
C61 C 0.58723(5) 0.3655(2) 0.56240(17) 0.0294(7) Uani 1 1 d . . . . .
H61 H 0.5770 0.3306 0.5768 0.035 Uiso 1 1 calc R . . . .
C62 C 0.65631(6) 0.4181(3) 0.5872(2) 0.0489(10) Uani 1 1 d . . . . .
H62 H 0.6546 0.4624 0.5520 0.059 Uiso 1 1 calc R . . . .
C63 C 0.67554(6) 0.4048(3) 0.6214(3) 0.0533(11) Uani 1 1 d . . . . .
C64 C 0.68975(7) 0.4662(4) 0.6036(3) 0.0725(16) Uani 1 1 d . . . . .
H64 H 0.6862 0.5078 0.5673 0.087 Uiso 1 1 calc R . . . .
C65 C 0.70838(7) 0.4666(4) 0.6375(4) 0.0816(19) Uani 1 1 d . . . . .
C66 C 0.71275(7) 0.4032(4) 0.6891(4) 0.083(2) Uani 1 1 d . . . . .
H66 H 0.7257 0.4036 0.7128 0.100 Uiso 1 1 calc R . . . .
C67 C 0.70008(7) 0.3394(4) 0.7093(3) 0.0667(15) Uani 1 1 d . . . . .
C68 C 0.68030(6) 0.3395(3) 0.6739(3) 0.0506(11) Uani 1 1 d . . . . .
C69 C 0.72386(10) 0.5366(7) 0.6233(6) 0.124(3) Uani 1 1 d . . . . .
C70 C 0.71803(12) 0.5837(7) 0.5557(7) 0.161(5) Uani 1 1 d . . . . .
H70A H 0.7298 0.5985 0.5354 0.242 Uiso 1 1 calc GR . . . .
H70B H 0.7109 0.6396 0.5629 0.242 Uiso 1 1 calc GR . . . .
H70C H 0.7096 0.5434 0.5249 0.242 Uiso 1 1 calc GR . . . .
C71 C 0.72591(16) 0.6061(8) 0.6844(7) 0.187(6) Uani 1 1 d . . . . .
H71A H 0.7237 0.5746 0.7262 0.281 Uiso 1 1 calc GR . . . .
H71B H 0.7162 0.6547 0.6743 0.281 Uiso 1 1 calc GR . . . .
H71C H 0.7391 0.6322 0.6907 0.281 Uiso 1 1 calc GR . . . .
C72 C 0.74337(11) 0.4905(9) 0.6195(7) 0.180(6) Uani 1 1 d . . . . .
H72A H 0.7412 0.4341 0.5932 0.270 Uiso 1 1 calc GR . . . .
H72B H 0.7498 0.4766 0.6657 0.270 Uiso 1 1 calc GR . . . .
H72C H 0.7517 0.5310 0.5970 0.270 Uiso 1 1 calc GR . . . .
C73 C 0.70589(8) 0.2734(4) 0.7689(4) 0.082(2) Uani 1 1 d . . . . .
C74 C 0.69400(10) 0.2925(5) 0.8268(4) 0.092(2) Uani 1 1 d . . . . .
H74A H 0.6971 0.2472 0.8629 0.138 Uiso 1 1 calc GR . . . .
H74B H 0.6800 0.2895 0.8093 0.138 Uiso 1 1 calc GR . . . .
H74C H 0.6972 0.3532 0.8454 0.138 Uiso 1 1 calc GR . . . .
C75 C 0.70292(9) 0.1746(4) 0.7420(4) 0.098(2) Uani 1 1 d . . . . .
H75A H 0.7089 0.1679 0.7003 0.147 Uiso 1 1 calc GR . . . .
H75B H 0.6889 0.1615 0.7321 0.147 Uiso 1 1 calc GR . . . .
H75C H 0.7091 0.1322 0.7767 0.147 Uiso 1 1 calc GR . . . .
C76 C 0.72784(10) 0.2820(5) 0.7977(6) 0.124(4) Uani 1 1 d . . . . .
H76A H 0.7303 0.3417 0.8192 0.187 Uiso 1 1 calc GR . . . .
H76B H 0.7357 0.2756 0.7605 0.187 Uiso 1 1 calc GR . . . .
H76C H 0.7314 0.2343 0.8317 0.187 Uiso 1 1 calc GR . . . .
C77 C 0.59958(5) 0.2447(3) 0.67513(18) 0.0327(7) Uani 1 1 d . . . . .
C78 C 0.60397(6) 0.1758(3) 0.72466(18) 0.0374(8) Uani 1 1 d . . . . .
C79 C 0.58778(6) 0.1333(3) 0.7472(2) 0.0465(10) Uani 1 1 d . . . . .
H79 H 0.5751 0.1571 0.7325 0.056 Uiso 1 1 calc R . . . .
C80 C 0.58950(7) 0.0591(4) 0.7892(2) 0.0599(13) Uani 1 1 d . . . . .
C81 C 0.60890(7) 0.0282(4) 0.8105(2) 0.0645(15) Uani 1 1 d . . . . .
H81 H 0.6105 -0.0234 0.8395 0.077 Uiso 1 1 calc R . . . .
C82 C 0.62554(7) 0.0673(3) 0.7921(2) 0.0520(11) Uani 1 1 d . . . . .
C83 C 0.62345(6) 0.1443(3) 0.74710(19) 0.0409(9) Uani 1 1 d . . . . .
C84 C 0.57197(8) 0.0091(5) 0.8127(3) 0.081(2) Uani 1 1 d . . . . .
C85 C 0.55268(8) 0.0533(5) 0.7856(3) 0.090(2) Uani 1 1 d . . . . .
H85A H 0.5419 0.0172 0.7991 0.135 Uiso 1 1 calc GR . . . .
H85B H 0.5513 0.0566 0.7357 0.135 Uiso 1 1 calc GR . . . .
H85C H 0.5523 0.1147 0.8045 0.135 Uiso 1 1 calc GR . . . .
C86 C 0.57166(12) -0.0888(6) 0.7858(6) 0.143(4) Uani 1 1 d . . . . .
H86A H 0.5605 -0.1213 0.7998 0.215 Uiso 1 1 calc GR . . . .
H86B H 0.5838 -0.1195 0.8045 0.215 Uiso 1 1 calc GR . . . .
H86C H 0.5704 -0.0879 0.7359 0.215 Uiso 1 1 calc GR . . . .
C87 C 0.57416(9) 0.0085(7) 0.8904(3) 0.123(4) Uani 1 1 d . . . . .
H87A H 0.5619 -0.0118 0.9050 0.184 Uiso 1 1 calc GR . . . .
H87B H 0.5773 0.0699 0.9077 0.184 Uiso 1 1 calc GR . . . .
H87C H 0.5847 -0.0329 0.9084 0.184 Uiso 1 1 calc GR . . . .
C88 C 0.64609(7) 0.0302(4) 0.8193(2) 0.0597(13) Uani 1 1 d . . . . .
C89 C 0.64510(9) -0.0511(5) 0.8662(3) 0.087(2) Uani 1 1 d . . . . .
H89A H 0.6377 -0.1001 0.8409 0.130 Uiso 1 1 calc GR . . . .
H89B H 0.6386 -0.0334 0.9050 0.130 Uiso 1 1 calc GR . . . .
H89C H 0.6584 -0.0721 0.8829 0.130 Uiso 1 1 calc GR . . . .
C90 C 0.65799(9) 0.1055(5) 0.8609(3) 0.0840(19) Uani 1 1 d . . . . .
H90A H 0.6714 0.0842 0.8753 0.126 Uiso 1 1 calc GR . . . .
H90B H 0.6518 0.1201 0.9013 0.126 Uiso 1 1 calc GR . . . .
H90C H 0.6583 0.1599 0.8326 0.126 Uiso 1 1 calc GR . . . .
C91 C 0.65679(7) 0.0015(4) 0.7609(3) 0.0619(13) Uani 1 1 d . . . . .
H91A H 0.6697 -0.0228 0.7792 0.093 Uiso 1 1 calc GR . . . .
H91B H 0.6584 0.0541 0.7319 0.093 Uiso 1 1 calc GR . . . .
H91C H 0.6492 -0.0454 0.7338 0.093 Uiso 1 1 calc GR . . . .
C92 C 0.39510(14) 0.2797(6) 0.3113(4) 0.113(3) Uani 1 1 d . . . . .
H92 H 0.3954 0.3176 0.2695 0.136 Uiso 1 1 calc R . . . .
Cl3 Cl 0.38818(5) 0.3528(3) 0.37506(15) 0.1687(12) Uani 1 1 d . . . . .
Cl4 Cl 0.37926(5) 0.1964(2) 0.28944(18) 0.1640(12) Uani 1 1 d . . . . .
Cl5 Cl 0.41831(6) 0.2398(3) 0.3352(2) 0.1981(18) Uani 1 1 d . . . . .
C93 C 0.49323(18) 0.7744(8) 0.2682(6) 0.071(3) Uani 0.5 1 d . . . . .
H93 H 0.4853 0.7748 0.3067 0.085 Uiso 0.5 1 calc R . . . .
Cl6 Cl 0.51827(5) 0.7207(2) 0.29664(19) 0.1752(15) Uani 1 1 d . . . . .
Cl7 Cl 0.5000 0.88332(17) 0.2500 0.0963(7) Uani 1 2 d S T P . .
C94 C 0.50663(19) 0.2757(9) 0.2752(6) 0.075(3) Uani 0.5 1 d . . . . .
H94 H 0.5143 0.2764 0.3220 0.091 Uiso 0.5 1 calc R . . . .
Cl8 Cl 0.5000 0.38270(18) 0.2500 0.1003(8) Uani 1 2 d S T P . .
Cl9 Cl 0.48163(5) 0.2198(2) 0.2771(2) 0.1945(18) Uani 1 1 d . . . . .
C95 C 0.60560(19) 0.7852(9) 0.4163(6) 0.074(3) Uani 0.5 1 d . . . A 1
H95 H 0.6051 0.8224 0.3739 0.089 Uiso 0.5 1 calc R . . A 1
Cl10 Cl 0.61258(6) 0.8584(3) 0.48438(16) 0.0964(10) Uani 0.5 1 d . . . A 1
Cl11 Cl 0.62130(6) 0.6988(2) 0.4088(2) 0.1073(13) Uani 0.5 1 d . . . A 1
Cl12 Cl 0.58248(7) 0.7416(3) 0.4162(3) 0.1237(17) Uani 0.5 1 d . . . A 1
C96A C 0.6568(4) 0.7374(13) 0.5779(10) 0.147(8) Uani 0.25 1 d D . . B 2
H96A H 0.6429 0.7228 0.5819 0.177 Uiso 0.25 1 calc R . . B 2
Cl13 Cl 0.66594(19) 0.6892(8) 0.5088(7) 0.167(5) Uani 0.25 1 d D . . B 2
Cl14 Cl 0.6732(2) 0.7263(13) 0.6517(7) 0.173(5) Uani 0.25 1 d D . . B 2
Cl15 Cl 0.6621(2) 0.8548(6) 0.5644(7) 0.150(4) Uani 0.25 1 d D . . B 2
C96B C 0.6584(4) 0.7701(12) 0.5827(10) 0.109(7) Uani 0.25 1 d D . . C 3
H96B H 0.6445 0.7899 0.5693 0.130 Uiso 0.25 1 calc R . . C 3
Cl16 Cl 0.66114(16) 0.6515(5) 0.5903(6) 0.125(3) Uani 0.25 1 d D . . C 3
Cl17 Cl 0.66877(16) 0.8106(8) 0.6611(6) 0.138(4) Uani 0.25 1 d D . . C 3
Cl18 Cl 0.67369(18) 0.7995(12) 0.5234(6) 0.165(5) Uani 0.25 1 d D . . C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
Cl1 Zn1 N3 101.50(9) . .
Cl1 Zn1 N5 93.87(8) . .
Cl2 Zn1 Cl1 122.82(4) . .
Cl2 Zn1 N3 93.84(8) . .
Cl2 Zn1 N5 101.33(9) . .
N3 Zn1 N5 147.83(13) . .
N4 Zn1 Cl1 118.78(9) . .
N4 Zn1 Cl2 118.39(9) . .
N4 Zn1 N3 74.17(14) . .
N4 Zn1 N5 73.66(14) . .
O1 Cu1 N1 92.98(12) . .
O1 Cu1 N2 176.15(13) . .
O2 Cu1 O1 89.47(12) . .
O2 Cu1 N1 175.17(12) . .
O2 Cu1 N2 93.72(13) . .
N1 Cu1 N2 84.00(13) . .
O3 Cu2 O4 89.79(13) . .
O3 Cu2 N6 93.58(14) . .
O3 Cu2 N7 174.64(13) . .
O4 Cu2 N6 175.96(13) . .
O4 Cu2 N7 92.65(12) . .
N6 Cu2 N7 84.19(12) . .
C1 O1 Cu1 129.2(2) . .
C28 O2 Cu1 128.6(3) . .
C68 O3 Cu2 128.2(3) . .
C83 O4 Cu2 129.4(2) . .
C15 N1 Cu1 125.7(2) . .
C15 N1 C16 121.3(3) . .
C16 N1 Cu1 113.0(2) . .
C17 N2 Cu1 113.2(2) . .
C22 N2 Cu1 124.2(3) . .
C22 N2 C17 122.6(3) . .
C39 N3 Zn1 127.2(3) . .
C39 N3 C43 118.3(4) . .
C43 N3 Zn1 114.3(3) . .
C44 N4 Zn1 119.5(3) . .
C48 N4 Zn1 120.4(3) . .
C48 N4 C44 120.1(4) . .
C49 N5 Zn1 114.4(3) . .
C53 N5 Zn1 127.1(2) . .
C53 N5 C49 118.3(4) . .
C59 N6 Cu2 113.4(2) . .
C62 N6 Cu2 124.7(3) . .
C62 N6 C59 121.7(4) . .
C60 N7 Cu2 113.0(2) . .
C77 N7 Cu2 125.6(2) . .
C77 N7 C60 121.4(3) . .
O1 C1 C2 119.4(3) . .
O1 C1 C6 122.8(3) . .
C6 C1 C2 117.7(3) . .
C1 C2 C7 120.0(4) . .
C3 C2 C1 117.8(4) . .
C3 C2 C7 122.2(4) . .
C2 C3 H3 117.3 . .
C2 C3 C4 125.3(4) . .
C4 C3 H3 117.3 . .
C3 C4 C11 119.6(4) . .
C5 C4 C3 116.7(4) . .
C5 C4 C11 123.7(4) . .
C4 C5 H5 119.4 . .
C4 C5 C6 121.3(4) . .
C6 C5 H5 119.4 . .
C1 C6 C5 121.2(3) . .
C1 C6 C15 123.6(3) . .
C5 C6 C15 115.1(3) . .
C2 C7 C10 111.6(4) . .
C8 C7 C2 109.6(4) . .
C8 C7 C10 107.4(4) . .
C9 C7 C2 110.8(4) . .
C9 C7 C8 109.7(4) . .
C9 C7 C10 107.7(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C4 111.8(4) . .
C12 C11 C13 108.6(6) . .
C13 C11 C4 109.5(5) . .
C14 C11 C4 109.6(5) . .
C14 C11 C12 107.8(5) . .
C14 C11 C13 109.4(6) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C6 125.1(3) . .
N1 C15 H15 117.4 . .
C6 C15 H15 117.4 . .
C17 C16 N1 114.9(3) . .
C21 C16 N1 125.0(3) . .
C21 C16 C17 120.1(3) . .
N2 C17 C16 114.9(3) . .
C18 C17 N2 126.2(3) . .
C18 C17 C16 118.9(4) . .
C17 C18 H18 119.6 . .
C19 C18 C17 120.7(4) . .
C19 C18 H18 119.6 . .
C18 C19 H19 120.0 . .
C18 C19 C20 119.9(4) . .
C20 C19 H19 120.0 . .
C19 C20 C37 122.5(3) . .
C21 C20 C19 119.8(4) . .
C21 C20 C37 117.7(3) . .
C16 C21 H21 119.8 . .
C20 C21 C16 120.4(3) . .
C20 C21 H21 119.8 . .
N2 C22 H22 116.8 . .
N2 C22 C23 126.3(4) . .
C23 C22 H22 116.8 . .
C22 C23 C24 116.0(5) . .
C22 C23 C28 123.8(4) . .
C28 C23 C24 120.0(4) . .
C23 C24 H24 119.2 . .
C25 C24 C23 121.6(5) . .
C25 C24 H24 119.2 . .
C24 C25 C26 117.1(5) . .
C24 C25 C29 122.9(6) . .
C26 C25 C29 120.0(5) . .
C25 C26 H26 117.4 . .
C27 C26 C25 125.3(5) . .
C27 C26 H26 117.4 . .
C26 C27 C28 117.6(5) . .
C26 C27 C33 122.1(5) . .
C28 C27 C33 120.3(4) . .
O2 C28 C23 122.6(4) . .
O2 C28 C27 119.0(4) . .
C23 C28 C27 118.4(4) . .
C30 C29 C25 111.7(6) . .
C30 C29 C31 110.2(7) . .
C30 C29 C32 107.4(7) . .
C31 C29 C25 107.9(7) . .
C32 C29 C25 110.2(6) . .
C32 C29 C31 109.4(8) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C27 C33 C36 112.2(5) . .
C34 C33 C27 110.2(4) . .
C34 C33 C35 109.5(5) . .
C34 C33 C36 106.7(6) . .
C35 C33 C27 110.8(5) . .
C35 C33 C36 107.3(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C20 172.5(4) . .
C37 C38 C39 176.4(4) . .
N3 C39 C38 118.2(3) . .
N3 C39 C40 122.0(4) . .
C40 C39 C38 119.7(4) . .
C39 C40 H40 120.4 . .
C41 C40 C39 119.2(5) . .
C41 C40 H40 120.4 . .
C40 C41 H41 120.5 . .
C42 C41 C40 119.0(5) . .
C42 C41 H41 120.5 . .
C41 C42 H42 120.0 . .
C41 C42 C43 120.1(5) . .
C43 C42 H42 120.0 . .
N3 C43 C42 121.3(5) . .
N3 C43 C44 115.6(4) . .
C42 C43 C44 123.1(4) . .
N4 C44 C43 116.3(4) . .
N4 C44 C45 120.6(6) . .
C45 C44 C43 123.0(5) . .
C44 C45 H45 120.4 . .
C46 C45 C44 119.2(6) . .
C46 C45 H45 120.4 . .
C45 C46 H46 119.8 . .
C45 C46 C47 120.4(5) . .
C47 C46 H46 119.8 . .
C46 C47 H47 121.0 . .
C46 C47 C48 118.1(6) . .
C48 C47 H47 121.0 . .
N4 C48 C47 121.6(6) . .
N4 C48 C49 116.3(4) . .
C47 C48 C49 122.1(5) . .
N5 C49 C48 115.1(4) . .
N5 C49 C50 121.9(5) . .
C50 C49 C48 123.0(4) . .
C49 C50 H50 120.1 . .
C51 C50 C49 119.8(4) . .
C51 C50 H50 120.1 . .
C50 C51 H51 120.4 . .
C50 C51 C52 119.2(4) . .
C52 C51 H51 120.4 . .
C51 C52 H52 120.8 . .
C51 C52 C53 118.5(5) . .
C53 C52 H52 120.8 . .
N5 C53 C52 122.3(4) . .
N5 C53 C54 118.3(3) . .
C52 C53 C54 119.3(4) . .
C55 C54 C53 176.0(4) . .
C54 C55 C56 172.5(4) . .
C57 C56 C55 122.7(3) . .
C61 C56 C55 117.6(3) . .
C61 C56 C57 119.7(3) . .
C56 C57 H57 119.9 . .
C58 C57 C56 120.2(4) . .
C58 C57 H57 119.9 . .
C57 C58 H58 119.7 . .
C57 C58 C59 120.6(4) . .
C59 C58 H58 119.7 . .
N6 C59 C60 114.3(3) . .
C58 C59 N6 126.6(4) . .
C58 C59 C60 119.1(3) . .
N7 C60 C59 115.0(3) . .
C61 C60 N7 124.9(3) . .
C61 C60 C59 120.1(3) . .
C56 C61 H61 119.9 . .
C60 C61 C56 120.2(3) . .
C60 C61 H61 119.9 . .
N6 C62 H62 117.0 . .
N6 C62 C63 125.9(5) . .
C63 C62 H62 117.0 . .
C62 C63 C68 123.3(4) . .
C64 C63 C62 115.3(5) . .
C64 C63 C68 121.2(5) . .
C63 C64 H64 119.4 . .
C65 C64 C63 121.2(6) . .
C65 C64 H64 119.4 . .
C64 C65 C66 116.8(5) . .
C64 C65 C69 123.0(7) . .
C66 C65 C69 120.1(6) . .
C65 C66 H66 116.9 . .
C67 C66 C65 126.2(5) . .
C67 C66 H66 116.9 . .
C66 C67 C68 117.0(6) . .
C66 C67 C73 123.0(5) . .
C68 C67 C73 119.9(5) . .
O3 C68 C63 123.5(4) . .
O3 C68 C67 119.1(5) . .
C63 C68 C67 117.4(5) . .
C65 C69 C71 106.5(8) . .
C70 C69 C65 111.4(7) . .
C70 C69 C71 111.5(10) . .
C70 C69 C72 106.7(9) . .
C72 C69 C65 110.6(8) . .
C72 C69 C71 110.2(9) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C67 C73 C75 108.7(6) . .
C67 C73 C76 111.5(6) . .
C74 C73 C67 110.5(5) . .
C74 C73 C75 111.8(6) . .
C74 C73 C76 108.1(6) . .
C76 C73 C75 106.2(5) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N7 C77 C78 125.6(3) . .
C77 C78 C83 123.2(4) . .
C79 C78 C77 115.9(3) . .
C79 C78 C83 120.7(4) . .
C78 C79 H79 118.6 . .
C80 C79 C78 122.9(4) . .
C80 C79 H79 118.6 . .
C79 C80 C81 115.6(4) . .
C79 C80 C84 124.0(4) . .
C81 C80 C84 120.3(4) . .
C80 C81 H81 117.5 . .
C82 C81 C80 125.0(4) . .
C82 C81 H81 117.5 . .
C81 C82 C83 118.6(4) . .
C81 C82 C88 121.3(4) . .
C83 C82 C88 120.1(4) . .
O4 C83 C78 122.9(4) . .
O4 C83 C82 120.0(4) . .
C78 C83 C82 117.1(4) . .
C85 C84 C80 112.2(4) . .
C85 C84 C86 108.2(7) . .
C85 C84 C87 108.5(5) . .
C86 C84 C80 108.4(5) . .
C87 C84 C80 109.7(6) . .
C87 C84 C86 109.8(6) . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C84 C87 H87A 109.5 . .
C84 C87 H87B 109.5 . .
C84 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C82 C88 C90 108.9(4) . .
C89 C88 C82 111.9(4) . .
C89 C88 C90 107.8(5) . .
C91 C88 C82 110.8(4) . .
C91 C88 C89 108.3(5) . .
C91 C88 C90 109.1(5) . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C88 C91 H91A 109.5 . .
C88 C91 H91B 109.5 . .
C88 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
Cl3 C92 H92 106.8 . .
Cl4 C92 H92 106.8 . .
Cl4 C92 Cl3 113.6(6) . .
Cl4 C92 Cl5 112.0(6) . .
Cl5 C92 H92 106.8 . .
Cl5 C92 Cl3 110.3(5) . .
Cl6 C93 H93 110.3 2_655 .
Cl6 C93 H93 110.3 . .
Cl6 C93 Cl6 110.7(7) 2_655 .
Cl6 C93 Cl7 114.1(7) 2_655 .
Cl7 C93 H93 110.3 . .
Cl7 C93 Cl6 100.7(6) . .
C93 Cl6 C93 40.7(7) 2_655 .
C93 Cl7 C93 42.8(7) . 2_655
Cl8 C94 H94 110.4 . .
Cl8 C94 Cl9 101.4(6) . .
Cl9 C94 H94 110.4 . .
Cl9 C94 H94 110.4 2_655 .
Cl9 C94 Cl8 114.9(7) 2_655 .
Cl9 C94 Cl9 109.1(7) 2_655 .
C94 Cl8 C94 43.4(8) 2_655 .
C94 Cl9 C94 40.4(7) 2_655 .
Cl10 C95 H95 106.4 . .
Cl11 C95 H95 106.4 . .
Cl11 C95 Cl10 115.1(8) . .
Cl11 C95 Cl12 109.0(8) . .
Cl12 C95 H95 106.4 . .
Cl12 C95 Cl10 112.8(6) . .
Cl13 C96A H96A 115.9 . .
Cl13 C96A Cl15 99.9(13) . .
Cl14 C96A H96A 115.9 . .
Cl14 C96A Cl13 111.1(16) . .
Cl14 C96A Cl15 95.4(12) . .
Cl15 C96A H96A 115.9 . .
Cl16 C96B H96B 113.5 . .
Cl17 C96B H96B 113.5 . .
Cl17 C96B Cl16 103.9(13) . .
Cl17 C96B Cl18 107.8(14) . .
Cl18 C96B H96B 113.5 . .
Cl18 C96B Cl16 103.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl1 2.2428(10) .
Zn1 Cl2 2.2417(10) .
Zn1 N3 2.284(3) .
Zn1 N4 2.113(3) .
Zn1 N5 2.288(3) .
Cu1 O1 1.895(3) .
Cu1 O2 1.887(3) .
Cu1 N1 1.936(3) .
Cu1 N2 1.936(3) .
Cu2 O3 1.887(3) .
Cu2 O4 1.896(3) .
Cu2 N6 1.940(3) .
Cu2 N7 1.940(3) .
O1 C1 1.305(5) .
O2 C28 1.300(5) .
O3 C68 1.297(6) .
O4 C83 1.296(5) .
N1 C15 1.305(5) .
N1 C16 1.409(4) .
N2 C17 1.405(5) .
N2 C22 1.313(5) .
N3 C39 1.343(6) .
N3 C43 1.346(5) .
N4 C44 1.354(6) .
N4 C48 1.330(6) .
N5 C49 1.342(5) .
N5 C53 1.340(6) .
N6 C59 1.416(5) .
N6 C62 1.306(5) .
N7 C60 1.415(4) .
N7 C77 1.302(5) .
C1 C2 1.431(5) .
C1 C6 1.421(5) .
C2 C3 1.380(6) .
C2 C7 1.546(6) .
C3 H3 0.9500 .
C3 C4 1.412(6) .
C4 C5 1.364(6) .
C4 C11 1.541(6) .
C5 H5 0.9500 .
C5 C6 1.424(5) .
C6 C15 1.429(5) .
C7 C8 1.531(8) .
C7 C9 1.528(7) .
C7 C10 1.547(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.528(7) .
C11 C13 1.537(10) .
C11 C14 1.520(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15 0.9500 .
C16 C17 1.407(5) .
C16 C21 1.389(5) .
C17 C18 1.399(5) .
C18 H18 0.9500 .
C18 C19 1.384(6) .
C19 H19 0.9500 .
C19 C20 1.403(6) .
C20 C21 1.387(5) .
C20 C37 1.431(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C22 C23 1.404(6) .
C23 C24 1.427(6) .
C23 C28 1.423(7) .
C24 H24 0.9500 .
C24 C25 1.364(8) .
C25 C26 1.392(9) .
C25 C29 1.537(7) .
C26 H26 0.9500 .
C26 C27 1.388(7) .
C27 C28 1.427(6) .
C27 C33 1.539(8) .
C29 C30 1.519(11) .
C29 C31 1.522(13) .
C29 C32 1.521(10) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.515(9) .
C33 C35 1.530(8) .
C33 C36 1.555(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.196(6) .
C38 C39 1.430(6) .
C39 C40 1.401(6) .
C40 H40 0.9500 .
C40 C41 1.370(7) .
C41 H41 0.9500 .
C41 C42 1.358(8) .
C42 H42 0.9500 .
C42 C43 1.399(7) .
C43 C44 1.472(8) .
C44 C45 1.393(7) .
C45 H45 0.9500 .
C45 C46 1.365(11) .
C46 H46 0.9500 .
C46 C47 1.383(11) .
C47 H47 0.9500 .
C47 C48 1.399(7) .
C48 C49 1.482(7) .
C49 C50 1.388(7) .
C50 H50 0.9500 .
C50 C51 1.370(8) .
C51 H51 0.9500 .
C51 C52 1.372(7) .
C52 H52 0.9500 .
C52 C53 1.407(6) .
C53 C54 1.430(5) .
C54 C55 1.196(6) .
C55 C56 1.428(5) .
C56 C57 1.404(5) .
C56 C61 1.392(5) .
C57 H57 0.9500 .
C57 C58 1.380(6) .
C58 H58 0.9500 .
C58 C59 1.386(6) .
C59 C60 1.421(5) .
C60 C61 1.379(5) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C62 C63 1.417(6) .
C63 C64 1.416(7) .
C63 C68 1.420(7) .
C64 H64 0.9500 .
C64 C65 1.365(8) .
C65 C66 1.386(10) .
C65 C69 1.540(9) .
C66 H66 0.9500 .
C66 C67 1.381(9) .
C67 C68 1.444(6) .
C67 C73 1.539(9) .
C69 C70 1.510(13) .
C69 C71 1.576(15) .
C69 C72 1.521(11) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.528(11) .
C73 C75 1.553(8) .
C73 C76 1.547(7) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.415(5) .
C78 C79 1.408(6) .
C78 C83 1.434(5) .
C79 H79 0.9500 .
C79 C80 1.369(6) .
C80 C81 1.421(6) .
C80 C84 1.544(7) .
C81 H81 0.9500 .
C81 C82 1.380(7) .
C82 C83 1.437(6) .
C82 C88 1.545(6) .
C84 C85 1.512(7) .
C84 C86 1.537(12) .
C84 C87 1.523(9) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C89 1.523(7) .
C88 C90 1.547(9) .
C88 C91 1.519(7) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92 1.0000 .
C92 Cl3 1.776(9) .
C92 Cl4 1.660(9) .
C92 Cl5 1.711(10) .
C93 H93 1.0000 .
C93 Cl6 1.914(13) .
C93 Cl6 1.618(13) 2_655
C93 Cl7 1.724(12) .
Cl6 C93 1.618(13) 2_655
Cl7 C93 1.724(12) 2_655
C94 H94 1.0000 .
C94 Cl8 1.697(12) .
C94 Cl9 1.918(13) .
C94 Cl9 1.626(14) 2_655
Cl8 C94 1.697(12) 2_655
Cl9 C94 1.626(14) 2_655
C95 H95 1.0000 .
C95 Cl10 1.741(12) .
C95 Cl11 1.692(12) .
C95 Cl12 1.721(14) .
C96A H96A 1.0000 .
C96A Cl13 1.739(19) .
C96A Cl14 1.724(19) .
C96A Cl15 1.796(18) .
C96B H96B 1.0000 .
C96B Cl16 1.763(17) .
C96B Cl17 1.722(18) .
C96B Cl18 1.741(18) .
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_4
Zn1 N3 C39 C38 -9.6(5) . .
Zn1 N3 C39 C40 173.3(3) . .
Zn1 N3 C43 C42 -176.6(3) . .
Zn1 N3 C43 C44 4.2(4) . .
Zn1 N4 C44 C43 -1.1(5) . .
Zn1 N4 C44 C45 180.0(4) . .
Zn1 N4 C48 C47 -179.4(4) . .
Zn1 N4 C48 C49 0.3(5) . .
Zn1 N5 C49 C48 5.1(4) . .
Zn1 N5 C49 C50 -175.5(3) . .
Zn1 N5 C53 C52 172.7(3) . .
Zn1 N5 C53 C54 -9.8(5) . .
Cu1 O1 C1 C2 175.9(3) . .
Cu1 O1 C1 C6 -4.0(6) . .
Cu1 O2 C28 C23 -11.7(6) . .
Cu1 O2 C28 C27 168.0(3) . .
Cu1 N1 C15 C6 -7.4(5) . .
Cu1 N1 C16 C17 -3.8(4) . .
Cu1 N1 C16 C21 174.6(3) . .
Cu1 N2 C17 C16 1.0(4) . .
Cu1 N2 C17 C18 -178.8(3) . .
Cu1 N2 C22 C23 -2.9(6) . .
Cu2 O3 C68 C63 -12.0(6) . .
Cu2 O3 C68 C67 167.8(3) . .
Cu2 O4 C83 C78 -1.8(6) . .
Cu2 O4 C83 C82 177.2(3) . .
Cu2 N6 C59 C58 -178.8(3) . .
Cu2 N6 C59 C60 1.0(4) . .
Cu2 N6 C62 C63 -2.5(6) . .
Cu2 N7 C60 C59 -3.7(4) . .
Cu2 N7 C60 C61 174.5(3) . .
Cu2 N7 C77 C78 -7.8(5) . .
O1 Cu1 O2 C28 -174.1(4) . .
O1 C1 C2 C3 -179.0(4) . .
O1 C1 C2 C7 1.1(6) . .
O1 C1 C6 C5 -179.2(4) . .
O1 C1 C6 C15 6.3(6) . .
O2 Cu1 O1 C1 173.9(3) . .
O3 Cu2 O4 C83 171.2(4) . .
O4 Cu2 O3 C68 -173.3(4) . .
N1 Cu1 O1 C1 -1.9(3) . .
N1 C16 C17 N2 1.8(4) . .
N1 C16 C17 C18 -178.4(3) . .
N1 C16 C21 C20 179.2(3) . .
N2 Cu1 O2 C28 8.0(4) . .
N2 C17 C18 C19 178.5(4) . .
N2 C22 C23 C24 -174.5(4) . .
N2 C22 C23 C28 0.9(7) . .
N3 C39 C40 C41 2.2(6) . .
N3 C43 C44 N4 -2.3(5) . .
N3 C43 C44 C45 176.7(5) . .
N4 C44 C45 C46 -0.3(9) . .
N4 C48 C49 N5 -3.7(5) . .
N4 C48 C49 C50 176.8(4) . .
N5 C49 C50 C51 2.0(7) . .
N6 Cu2 O3 C68 8.9(4) . .
N6 C59 C60 N7 1.8(4) . .
N6 C59 C60 C61 -176.5(3) . .
N6 C62 C63 C64 -173.7(5) . .
N6 C62 C63 C68 1.5(7) . .
N7 Cu2 O4 C83 -4.1(4) . .
N7 C60 C61 C56 178.8(3) . .
N7 C77 C78 C79 -175.1(4) . .
N7 C77 C78 C83 -0.4(6) . .
C1 C2 C3 C4 -1.9(8) . .
C1 C2 C7 C8 61.8(5) . .
C1 C2 C7 C9 -59.4(6) . .
C1 C2 C7 C10 -179.3(4) . .
C1 C6 C15 N1 -0.3(6) . .
C2 C1 C6 C5 0.8(6) . .
C2 C1 C6 C15 -173.6(4) . .
C2 C3 C4 C5 1.0(8) . .
C2 C3 C4 C11 179.0(5) . .
C3 C2 C7 C8 -118.1(5) . .
C3 C2 C7 C9 120.7(5) . .
C3 C2 C7 C10 0.8(7) . .
C3 C4 C5 C6 0.9(7) . .
C3 C4 C11 C12 178.5(5) . .
C3 C4 C11 C13 -61.0(7) . .
C3 C4 C11 C14 59.0(7) . .
C4 C5 C6 C1 -1.8(6) . .
C4 C5 C6 C15 173.1(4) . .
C5 C4 C11 C12 -3.7(8) . .
C5 C4 C11 C13 116.8(6) . .
C5 C4 C11 C14 -123.2(6) . .
C5 C6 C15 N1 -175.0(4) . .
C6 C1 C2 C3 1.0(6) . .
C6 C1 C2 C7 -179.0(4) . .
C7 C2 C3 C4 178.0(5) . .
C11 C4 C5 C6 -177.0(5) . .
C15 N1 C16 C17 174.6(3) . .
C15 N1 C16 C21 -7.1(5) . .
C16 N1 C15 C6 174.5(3) . .
C16 C17 C18 C19 -1.3(6) . .
C17 N2 C22 C23 174.3(4) . .
C17 C16 C21 C20 -2.6(5) . .
C17 C18 C19 C20 -1.3(6) . .
C18 C19 C20 C21 2.0(6) . .
C18 C19 C20 C37 -177.3(4) . .
C19 C20 C21 C16 -0.1(5) . .
C21 C16 C17 N2 -176.6(3) . .
C21 C16 C17 C18 3.2(5) . .
C22 N2 C17 C16 -176.5(3) . .
C22 N2 C17 C18 3.8(6) . .
C22 C23 C24 C25 173.8(5) . .
C22 C23 C28 O2 6.7(7) . .
C22 C23 C28 C27 -173.0(4) . .
C23 C24 C25 C26 0.3(9) . .
C23 C24 C25 C29 -178.1(6) . .
C24 C23 C28 O2 -178.1(4) . .
C24 C23 C28 C27 2.2(7) . .
C24 C25 C26 C27 0.8(10) . .
C24 C25 C29 C30 -12.5(11) . .
C24 C25 C29 C31 108.8(8) . .
C24 C25 C29 C32 -131.8(8) . .
C25 C26 C27 C28 -0.4(9) . .
C25 C26 C27 C33 -179.0(6) . .
C26 C25 C29 C30 169.1(7) . .
C26 C25 C29 C31 -69.6(9) . .
C26 C25 C29 C32 49.8(10) . .
C26 C27 C28 O2 179.1(4) . .
C26 C27 C28 C23 -1.2(7) . .
C26 C27 C33 C34 118.0(6) . .
C26 C27 C33 C35 -120.7(6) . .
C26 C27 C33 C36 -0.7(8) . .
C28 C23 C24 C25 -1.8(8) . .
C28 C27 C33 C34 -60.6(6) . .
C28 C27 C33 C35 60.7(6) . .
C28 C27 C33 C36 -179.3(6) . .
C29 C25 C26 C27 179.3(6) . .
C33 C27 C28 O2 -2.2(7) . .
C33 C27 C28 C23 177.5(4) . .
C37 C20 C21 C16 179.3(3) . .
C38 C39 C40 C41 -174.8(4) . .
C39 N3 C43 C42 -1.3(6) . .
C39 N3 C43 C44 179.5(3) . .
C39 C40 C41 C42 -0.4(7) . .
C40 C41 C42 C43 -2.1(7) . .
C41 C42 C43 N3 3.1(7) . .
C41 C42 C43 C44 -177.8(4) . .
C42 C43 C44 N4 178.5(4) . .
C42 C43 C44 C45 -2.5(7) . .
C43 N3 C39 C38 175.7(3) . .
C43 N3 C39 C40 -1.3(6) . .
C43 C44 C45 C46 -179.2(6) . .
C44 N4 C48 C47 0.0(7) . .
C44 N4 C48 C49 179.6(4) . .
C44 C45 C46 C47 -0.6(11) . .
C45 C46 C47 C48 1.1(11) . .
C46 C47 C48 N4 -0.8(9) . .
C46 C47 C48 C49 179.5(6) . .
C47 C48 C49 N5 176.0(5) . .
C47 C48 C49 C50 -3.5(7) . .
C48 N4 C44 C43 179.6(4) . .
C48 N4 C44 C45 0.6(7) . .
C48 C49 C50 C51 -178.6(4) . .
C49 N5 C53 C52 -1.7(6) . .
C49 N5 C53 C54 175.8(3) . .
C49 C50 C51 C52 -1.6(7) . .
C50 C51 C52 C53 -0.4(7) . .
C51 C52 C53 N5 2.1(6) . .
C51 C52 C53 C54 -175.4(4) . .
C53 N5 C49 C48 -179.8(3) . .
C53 N5 C49 C50 -0.4(6) . .
C55 C56 C57 C58 -177.0(4) . .
C55 C56 C61 C60 179.2(3) . .
C56 C57 C58 C59 -1.0(6) . .
C57 C56 C61 C60 0.9(5) . .
C57 C58 C59 N6 178.5(4) . .
C57 C58 C59 C60 -1.2(6) . .
C58 C59 C60 N7 -178.4(3) . .
C58 C59 C60 C61 3.3(5) . .
C59 N6 C62 C63 172.9(4) . .
C59 C60 C61 C56 -3.1(5) . .
C60 N7 C77 C78 175.2(3) . .
C61 C56 C57 C58 1.2(6) . .
C62 N6 C59 C58 5.3(6) . .
C62 N6 C59 C60 -174.9(3) . .
C62 C63 C64 C65 173.4(5) . .
C62 C63 C68 O3 6.0(7) . .
C62 C63 C68 C67 -173.8(4) . .
C63 C64 C65 C66 1.2(9) . .
C63 C64 C65 C69 -175.4(7) . .
C64 C63 C68 O3 -179.1(5) . .
C64 C63 C68 C67 1.2(7) . .
C64 C65 C66 C67 0.2(10) . .
C64 C65 C69 C70 -17.1(12) . .
C64 C65 C69 C71 104.6(10) . .
C64 C65 C69 C72 -135.7(9) . .
C65 C66 C67 C68 -0.9(9) . .
C65 C66 C67 C73 -177.7(6) . .
C66 C65 C69 C70 166.3(8) . .
C66 C65 C69 C71 -72.0(10) . .
C66 C65 C69 C72 47.7(12) . .
C66 C67 C68 O3 -179.6(5) . .
C66 C67 C68 C63 0.2(7) . .
C66 C67 C73 C74 114.9(6) . .
C66 C67 C73 C75 -122.1(6) . .
C66 C67 C73 C76 -5.3(9) . .
C68 C63 C64 C65 -1.9(8) . .
C68 C67 C73 C74 -61.8(6) . .
C68 C67 C73 C75 61.2(7) . .
C68 C67 C73 C76 177.9(6) . .
C69 C65 C66 C67 177.0(7) . .
C73 C67 C68 O3 -2.6(7) . .
C73 C67 C68 C63 177.1(5) . .
C77 N7 C60 C59 173.6(3) . .
C77 N7 C60 C61 -8.2(5) . .
C77 C78 C79 C80 172.8(4) . .
C77 C78 C83 O4 5.5(6) . .
C77 C78 C83 C82 -173.5(4) . .
C78 C79 C80 C81 1.4(8) . .
C78 C79 C80 C84 -177.9(5) . .
C79 C78 C83 O4 -180.0(4) . .
C79 C78 C83 C82 1.0(6) . .
C79 C80 C81 C82 0.3(9) . .
C79 C80 C84 C85 -1.7(9) . .
C79 C80 C84 C86 117.7(7) . .
C79 C80 C84 C87 -122.3(6) . .
C80 C81 C82 C83 -1.3(9) . .
C80 C81 C82 C88 178.5(5) . .
C81 C80 C84 C85 179.1(6) . .
C81 C80 C84 C86 -61.5(8) . .
C81 C80 C84 C87 58.4(8) . .
C81 C82 C83 O4 -178.5(4) . .
C81 C82 C83 C78 0.6(7) . .
C81 C82 C88 C89 0.1(8) . .
C81 C82 C88 C90 -118.9(6) . .
C81 C82 C88 C91 121.1(6) . .
C83 C78 C79 C80 -2.1(7) . .
C83 C82 C88 C89 179.9(5) . .
C83 C82 C88 C90 60.8(6) . .
C83 C82 C88 C91 -59.1(6) . .
C84 C80 C81 C82 179.6(6) . .
C88 C82 C83 O4 1.8(7) . .
C88 C82 C83 C78 -179.2(4) . .
Cl6 C93 Cl7 C93 47.9(9) . 2_655
Cl6 C93 Cl7 C93 -70.7(10) 2_655 2_655
Cl9 C94 Cl8 C94 -47.5(9) . 2_655
Cl9 C94 Cl8 C94 70.0(11) 2_655 2_655
