# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_171017e_0m
_database_code_depnum_ccdc_archive 'CCDC 1583831'
loop_
_audit_author_name
_audit_author_address
'Meiying Liu'
;Inner Mongolia University
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68.712 H75.424 Cu4 N4 O14, 2(Br)'
_chemical_formula_sum            'C68.71 H75.43 Br2 Cu4 N4 O14'
_chemical_formula_weight         1595.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2904(5)
_cell_length_b                   21.3262(9)
_cell_length_c                   15.8441(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.987(2)
_cell_angle_gamma                90
_cell_volume                     3468.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1627
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.749
_diffrn_ambient_temperature      273.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                11288
_reflns_number_total             12882
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 5043 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12882
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0311P)²+1.2355P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 O3-H3A
 0.85 with sigma of 0.01
 O13B-H13B
 0.85 with sigma of 0.01
 O13A-H13C = O13A-H13A
 0.85 with sigma of 0.02
 H13A-O5
 1 with sigma of 0.1
 C17-H9
 1.922206 with sigma of 0.02
 Cu1-H9
 2.731233 with sigma of 0.02
 C68-H3A
 1.933862 with sigma of 0.02
 Cu4-H3A
 2.683168 with sigma of 0.02
 Cu4-H13B
 2.655452 with sigma of 0.02
 C69-H13B
 1.847995 with sigma of 0.02
 H13C-H13A
 1.34 with sigma of 0.04
 Cu4-H13C \\sim Cu4-H13A
 with sigma of 0.02
3. Rigid bond restraints
 O13B, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
4. Others
 Sof(Br3)=Sof(Br4)=Sof(O13A)=Sof(H13A)=Sof(H13C)=1-FVAR(1)
 Sof(Br2)=Sof(Br1)=Sof(O13B)=Sof(H13B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 FVAR(1)
5.a Riding coordinates:
 O13A(H13A,H13C)
5.b Rotating group:
 O14(H14A,H14B)
5.c Ternary CH refined with riding coordinates:
 C33(H33), C16(H16), C50(H50), C67(H67)
5.d Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C15(H15A,H15B), C51(H51A,H51B), C17(H17A,H17B), C34(H34A,
 H34B), C66(H66A,H66B), C49(H49A,H49B), C68(H68A,H68B)
5.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C25(H25), C5(H5), C4(H4), C39(H39), C22(H22), C44(H44),
 C55(H55), C56(H56), C42(H42), C21(H21), C54(H54), C47(H47), C45(H45), C26(H26),
  C43(H43), C20(H20), C37(H37), C12(H12), C9(H9A), C38(H38), C13(H13), C46(H46),
  C64(H64), C60(H60), C61(H61), C30(H30), C11(H11), C62(H62), C10(H10),
 C29(H29), C63(H63), C59(H59), C27(H27), C28(H28)
5.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C52(H52A,H52B,H52C), C35(H35A,H35B,
 H35C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu3 Cu 0.14645(5) 0.01116(3) 0.79210(3) 0.03982(14) Uani 1 1 d . . . . .
Cu1 Cu -0.03823(5) 0.00206(2) 0.60164(3) 0.03829(14) Uani 1 1 d D . . . .
Cu2 Cu -0.17136(6) 0.01706(3) 0.77425(3) 0.04197(14) Uani 1 1 d . . . . .
Cu4 Cu 0.00838(6) -0.12301(3) 0.79977(4) 0.04330(15) Uani 1 1 d D . . . .
O2 O 0.1313(3) -0.07452(14) 0.7393(2) 0.0423(8) Uani 1 1 d . . . . .
O11 O -0.2679(4) 0.08228(16) 0.7144(2) 0.0506(9) Uani 1 1 d . . . . .
C33 C -0.0907(5) 0.0315(3) 0.9478(3) 0.0501(13) Uani 1 1 d . . . . .
H33 H -0.0048 0.0501 0.9415 0.060 Uiso 1 1 calc R U . . .
N2 N 0.1686(4) 0.09755(18) 0.8295(3) 0.0440(10) Uani 1 1 d . . . . .
O8 O -0.1679(3) -0.03441(15) 0.6688(2) 0.0431(8) Uani 1 1 d . . . . .
N1 N 0.0486(4) -0.19914(18) 0.7384(3) 0.0461(10) Uani 1 1 d . . . . .
O7 O -0.3460(4) -0.06074(18) 0.7720(2) 0.0586(10) Uani 1 1 d . . . . .
O1 O 0.3079(3) 0.00374(18) 0.6930(2) 0.0557(9) Uani 1 1 d . . . . .
O10 O -0.4018(4) 0.15360(19) 0.6082(3) 0.0672(11) Uani 1 1 d . . . . .
C24 C -0.3332(5) 0.1274(2) 0.7473(3) 0.0465(12) Uani 1 1 d . . . . .
C19 C -0.4119(6) 0.1673(2) 0.6913(4) 0.0537(14) Uani 1 1 d . . . . .
C3 C -0.3978(6) -0.1591(3) 0.6990(4) 0.0581(15) Uani 1 1 d . . . . .
H3 H -0.4595 -0.1698 0.7367 0.070 Uiso 1 1 calc R U . . .
C2 C -0.3301(5) -0.1038(2) 0.7099(3) 0.0469(12) Uani 1 1 d . . . . .
C7 C -0.2354(5) -0.0869(2) 0.6547(3) 0.0402(11) Uani 1 1 d . . . . .
C8 C -0.1373(5) -0.1097(2) 0.5173(3) 0.0449(12) Uani 1 1 d . . . . .
H8 H -0.1358 -0.1378 0.4725 0.054 Uiso 1 1 calc R U . . .
N4 N -0.0696(4) -0.05952(18) 0.5128(2) 0.0410(9) Uani 1 1 d . . . . .
C16 C -0.0123(5) -0.0437(2) 0.4330(3) 0.0462(12) Uani 1 1 d . . . . .
H16 H 0.0062 -0.0825 0.4031 0.055 Uiso 1 1 calc R U . . .
C58 C 0.2074(5) -0.0936(2) 0.6809(3) 0.0381(11) Uani 1 1 d . . . . .
C57 C 0.2004(5) -0.1546(2) 0.6456(3) 0.0443(12) Uani 1 1 d . . . . .
O9 O 0.0993(3) 0.03245(16) 0.5262(2) 0.0511(9) Uani 1 1 d D . . . .
H9 H 0.117(5) 0.0696(8) 0.509(3) 0.077 Uiso 1 1 d D U . . .
C32 C -0.1225(6) 0.0419(4) 1.0401(3) 0.0708(18) Uani 1 1 d . . . . .
H32A H -0.1398 0.0861 1.0490 0.085 Uiso 1 1 calc R U . . .
H32B H -0.2004 0.0186 1.0512 0.085 Uiso 1 1 calc R U . . .
C53 C 0.3018(5) -0.0523(2) 0.6517(3) 0.0437(12) Uani 1 1 d . . . . .
C15 C -0.1075(5) -0.0044(2) 0.3774(3) 0.0484(12) Uani 1 1 d . . . . .
H15A H -0.1263 0.0340 0.4071 0.058 Uiso 1 1 calc R U . . .
H15B H -0.0668 0.0071 0.3262 0.058 Uiso 1 1 calc R U . . .
N3 N -0.1810(4) 0.0597(2) 0.8826(3) 0.0471(10) Uani 1 1 d . . . . .
C25 C -0.2544(6) 0.1060(3) 0.8966(3) 0.0549(14) Uani 1 1 d . . . . .
H25 H -0.2564 0.1191 0.9525 0.066 Uiso 1 1 calc R U . . .
C5 C -0.2871(6) -0.1836(2) 0.5768(4) 0.0577(14) Uani 1 1 d . . . . .
H5 H -0.2731 -0.2105 0.5322 0.069 Uiso 1 1 calc R U . . .
O5 O 0.2494(4) -0.02133(16) 0.8869(2) 0.0524(9) Uani 1 1 d D . . . .
C41 C 0.3238(4) 0.0110(3) 0.9409(3) 0.0475(11) Uani 1 1 d . . . . .
C1 C -0.4334(7) -0.0761(4) 0.8355(4) 0.0775(19) Uani 1 1 d . . . . .
H1A H -0.5184 -0.0844 0.8090 0.116 Uiso 1 1 calc R U . . .
H1B H -0.4383 -0.0415 0.8739 0.116 Uiso 1 1 calc R U . . .
H1C H -0.4021 -0.1126 0.8660 0.116 Uiso 1 1 calc R U . . .
C40 C 0.3283(5) 0.0768(3) 0.9454(3) 0.0512(13) Uani 1 1 d . . . . .
C4 C -0.3755(6) -0.1990(3) 0.6329(4) 0.0641(16) Uani 1 1 d . . . . .
H4 H -0.4213 -0.2365 0.6267 0.077 Uiso 1 1 calc R U . . .
O6 O 0.0253(3) 0.04632(14) 0.70297(19) 0.0403(7) Uani 1 1 d . . . . .
O12 O -0.0564(4) -0.04321(15) 0.8383(2) 0.0460(8) Uani 1 1 d . . . . .
C51 C 0.0542(6) 0.1109(2) 0.6945(3) 0.0487(13) Uani 1 1 d . . . . .
H51A H -0.0187 0.1319 0.6643 0.058 Uiso 1 1 calc R U . . .
H51B H 0.1299 0.1157 0.6619 0.058 Uiso 1 1 calc R U . . .
O14 O -0.1824(4) 0.0771(2) 0.5500(3) 0.0679(11) Uani 1 1 d . . . . .
H14A H -0.1420 0.1129 0.5345 0.102 Uiso 1 1 d R U . . .
H14B H -0.2335 0.0918 0.5903 0.102 Uiso 1 1 d R U . . .
C17 C 0.1141(5) -0.0100(3) 0.4559(3) 0.0532(13) Uani 1 1 d D . . . .
H17A H 0.1818 -0.0404 0.4713 0.064 Uiso 1 1 calc R U . . .
H17B H 0.1401 0.0134 0.4074 0.064 Uiso 1 1 calc R U . . .
C50 C 0.0804(5) 0.1405(2) 0.7798(3) 0.0440(11) Uani 1 1 d . . . . .
H50 H -0.0024 0.1408 0.8069 0.053 Uiso 1 1 calc R U . . .
O3 O -0.1271(4) -0.17817(19) 0.8452(3) 0.0648(11) Uani 1 1 d D . . . .
H3A H -0.150(6) -0.1828(19) 0.8962(16) 0.097 Uiso 1 1 d D U . . .
C23 C -0.3340(5) 0.1397(2) 0.8346(4) 0.0539(13) Uani 1 1 d . . . . .
C39 C 0.4132(7) 0.1062(3) 1.0073(4) 0.0726(18) Uani 1 1 d . . . . .
H39 H 0.4146 0.1497 1.0114 0.087 Uiso 1 1 calc R U . . .
C22 C -0.4129(7) 0.1887(3) 0.8635(4) 0.0689(17) Uani 1 1 d . . . . .
H22 H -0.4127 0.1969 0.9211 0.083 Uiso 1 1 calc R U . . .
C44 C -0.1920(8) 0.2967(4) 0.7340(6) 0.092(2) Uani 1 1 d . . . . .
H44 H -0.2630 0.3080 0.7639 0.111 Uiso 1 1 calc R U . . .
C55 C 0.3686(6) -0.1279(3) 0.5516(4) 0.0650(16) Uani 1 1 d . . . . .
H55 H 0.4193 -0.1385 0.5074 0.078 Uiso 1 1 calc R U . . .
C56 C 0.2819(6) -0.1703(3) 0.5805(4) 0.0601(15) Uani 1 1 d . . . . .
H56 H 0.2766 -0.2102 0.5569 0.072 Uiso 1 1 calc R U . . .
C42 C 0.2467(5) 0.1163(2) 0.8913(3) 0.0509(13) Uani 1 1 d . . . . .
H42 H 0.2506 0.1592 0.9017 0.061 Uiso 1 1 calc R U . . .
C31 C -0.0113(7) 0.0210(4) 1.1006(3) 0.0709(19) Uani 1 1 d . . . . .
C48 C 0.0165(6) 0.2474(2) 0.7321(4) 0.0560(15) Uani 1 1 d . . . . .
C21 C -0.4887(7) 0.2239(3) 0.8082(5) 0.0765(19) Uani 1 1 d . . . . .
H21 H -0.5414 0.2553 0.8282 0.092 Uiso 1 1 calc R U . . .
C34 C -0.0809(6) -0.0380(3) 0.9256(3) 0.0554(14) Uani 1 1 d . . . . .
H34A H -0.0106 -0.0574 0.9604 0.066 Uiso 1 1 calc R U . . .
H34B H -0.1615 -0.0592 0.9362 0.066 Uiso 1 1 calc R U . . .
C54 C 0.3799(5) -0.0693(3) 0.5885(4) 0.0566(14) Uani 1 1 d . . . . .
H54 H 0.4411 -0.0411 0.5704 0.068 Uiso 1 1 calc R U . . .
C47 C 0.0158(6) 0.2626(3) 0.6486(4) 0.0688(17) Uani 1 1 d . . . . .
H47 H 0.0865 0.2516 0.6182 0.083 Uiso 1 1 calc R U . . .
C45 C -0.1914(8) 0.3108(3) 0.6522(6) 0.084(2) Uani 1 1 d . . . . .
H45 H -0.2616 0.3321 0.6254 0.101 Uiso 1 1 calc R U . . .
C6 C -0.2154(5) -0.1265(2) 0.5857(3) 0.0444(11) Uani 1 1 d . . . . .
C26 C 0.0945(8) 0.0583(5) 1.1152(5) 0.098(3) Uani 1 1 d . . . . .
H26 H 0.0987 0.0971 1.0887 0.118 Uiso 1 1 calc R U . . .
C67 C -0.0119(6) -0.2562(2) 0.7704(4) 0.0558(14) Uani 1 1 d . . . . .
H67 H -0.0269 -0.2861 0.7239 0.067 Uiso 1 1 calc R U . . .
C43 C -0.0866(7) 0.2649(3) 0.7760(5) 0.0761(19) Uani 1 1 d . . . . .
H43 H -0.0873 0.2558 0.8334 0.091 Uiso 1 1 calc R U . . .
C65 C 0.2145(7) -0.3018(3) 0.8131(4) 0.0703(18) Uani 1 1 d . . . . .
C14 C -0.2333(6) -0.0378(3) 0.3537(3) 0.0567(14) Uani 1 1 d . . . . .
C20 C -0.4875(6) 0.2130(3) 0.7219(5) 0.0685(18) Uani 1 1 d . . . . .
H20 H -0.5395 0.2373 0.6844 0.082 Uiso 1 1 calc R U . . .
C66 C 0.0824(6) -0.2859(3) 0.8402(4) 0.0679(17) Uani 1 1 d . . . . .
H66A H 0.0922 -0.2571 0.8875 0.082 Uiso 1 1 calc R U . . .
H66B H 0.0427 -0.3239 0.8602 0.082 Uiso 1 1 calc R U . . .
C18 C -0.4730(8) 0.1909(4) 0.5466(5) 0.096(2) Uani 1 1 d . . . . .
H18A H -0.4444 0.1817 0.4916 0.144 Uiso 1 1 calc R U . . .
H18B H -0.4585 0.2345 0.5592 0.144 Uiso 1 1 calc R U . . .
H18C H -0.5642 0.1817 0.5475 0.144 Uiso 1 1 calc R U . . .
O4 O 0.3920(5) -0.0861(2) 0.9937(3) 0.0774(13) Uani 1 1 d . . . . .
C37 C 0.4882(6) 0.0069(4) 1.0588(3) 0.0776(19) Uani 1 1 d . . . . .
H37 H 0.5417 -0.0163 1.0968 0.093 Uiso 1 1 calc R U . . .
C36 C 0.4057(6) -0.0230(3) 1.0013(3) 0.0590(15) Uani 1 1 d . . . . .
C52 C 0.3996(7) 0.0485(3) 0.6685(5) 0.085(2) Uani 1 1 d . . . . .
H52A H 0.3798 0.0599 0.6104 0.128 Uiso 1 1 calc R U . . .
H52B H 0.4855 0.0309 0.6750 0.128 Uiso 1 1 calc R U . . .
H52C H 0.3955 0.0851 0.7034 0.128 Uiso 1 1 calc R U . . .
C49 C 0.1251(6) 0.2089(2) 0.7746(4) 0.0579(15) Uani 1 1 d . . . . .
H49A H 0.1474 0.2250 0.8310 0.069 Uiso 1 1 calc R U . . .
H49B H 0.2018 0.2115 0.7425 0.069 Uiso 1 1 calc R U . . .
C12 C -0.3485(11) -0.1188(5) 0.2741(6) 0.111(3) Uani 1 1 d . . . . .
H12 H -0.3480 -0.1515 0.2353 0.133 Uiso 1 1 calc R U . . .
C9 C -0.3455(7) -0.0224(4) 0.3901(4) 0.079(2) Uani 1 1 d . . . . .
H9A H -0.3453 0.0097 0.4299 0.095 Uiso 1 1 calc R U . . .
C38 C 0.4930(7) 0.0712(4) 1.0611(4) 0.085(2) Uani 1 1 d . . . . .
H38 H 0.5514 0.0912 1.0997 0.101 Uiso 1 1 calc R U . . .
C13 C -0.2364(8) -0.0868(3) 0.2964(4) 0.080(2) Uani 1 1 d . . . . .
H13 H -0.1599 -0.0983 0.2725 0.096 Uiso 1 1 calc R U . . .
C35 C 0.4650(11) -0.1244(5) 1.0547(6) 0.134(4) Uani 1 1 d . . . . .
H35A H 0.4411 -0.1676 1.0462 0.200 Uiso 1 1 calc R U . . .
H35B H 0.4463 -0.1118 1.1108 0.200 Uiso 1 1 calc R U . . .
H35C H 0.5564 -0.1195 1.0479 0.200 Uiso 1 1 calc R U . . .
C46 C -0.0892(8) 0.2944(3) 0.6080(5) 0.081(2) Uani 1 1 d . . . . .
H46 H -0.0887 0.3042 0.5508 0.097 Uiso 1 1 calc R U . . .
C68 C -0.1396(6) -0.2384(3) 0.8026(4) 0.0649(17) Uani 1 1 d D . . . .
H68A H -0.2054 -0.2357 0.7559 0.078 Uiso 1 1 calc R U . . .
H68B H -0.1665 -0.2700 0.8418 0.078 Uiso 1 1 calc R U . . .
C64 C 0.2319(9) -0.3491(4) 0.7554(6) 0.099(3) Uani 1 1 d . . . . .
H64 H 0.1615 -0.3731 0.7347 0.119 Uiso 1 1 calc R U . . .
C60 C 0.3208(8) -0.2691(3) 0.8433(6) 0.088(2) Uani 1 1 d . . . . .
H60 H 0.3115 -0.2372 0.8824 0.106 Uiso 1 1 calc R U . . .
C61 C 0.4435(10) -0.2828(5) 0.8165(8) 0.116(4) Uani 1 1 d . . . . .
H61 H 0.5150 -0.2604 0.8397 0.140 Uiso 1 1 calc R U . . .
C30 C -0.0167(11) -0.0343(5) 1.1403(5) 0.115(3) Uani 1 1 d . . . . .
H30 H -0.0902 -0.0593 1.1308 0.137 Uiso 1 1 calc R U . . .
C11 C -0.4601(11) -0.1026(6) 0.3085(7) 0.124(4) Uani 1 1 d . . . . .
H11 H -0.5367 -0.1239 0.2924 0.148 Uiso 1 1 calc R U . . .
C62 C 0.4623(12) -0.3268(7) 0.7587(9) 0.131(4) Uani 1 1 d . . . . .
H62 H 0.5445 -0.3343 0.7398 0.157 Uiso 1 1 calc R U . . .
C10 C -0.4620(9) -0.0553(5) 0.3671(7) 0.111(3) Uani 1 1 d . . . . .
H10 H -0.5389 -0.0450 0.3914 0.133 Uiso 1 1 calc R U . . .
C29 C 0.0848(18) -0.0549(8) 1.1949(7) 0.172(7) Uani 1 1 d . . . . .
H29 H 0.0807 -0.0939 1.2208 0.207 Uiso 1 1 calc R U . . .
C63 C 0.3560(14) -0.3605(6) 0.7284(7) 0.126(4) Uani 1 1 d . . . . .
H63 H 0.3667 -0.3918 0.6887 0.151 Uiso 1 1 calc R U . . .
C59 C 0.1205(5) -0.2027(2) 0.6767(3) 0.0498(13) Uani 1 1 d . . . . .
H59 H 0.1212 -0.2410 0.6487 0.060 Uiso 1 1 calc R U . . .
Br2 Br 0.0473(3) 0.16603(8) 0.45171(11) 0.0915(7) Uani 0.712(9) 1 d . . P A 1
Br1 Br -0.2378(4) -0.21032(12) 1.01584(18) 0.1084(10) Uani 0.712(9) 1 d . . P A
1
C27 C 0.1973(10) 0.0376(9) 1.1706(7) 0.163(7) Uani 1 1 d . . . . .
H27 H 0.2710 0.0626 1.1795 0.195 Uiso 1 1 calc R U . . .
C28 C 0.1925(16) -0.0167(12) 1.2107(7) 0.203(12) Uani 1 1 d . . . . .
H28 H 0.2605 -0.0290 1.2489 0.244 Uiso 1 1 calc R U . . .
Br3 Br 0.1357(19) 0.1581(4) 0.4496(4) 0.152(4) Uani 0.288(9) 1 d . . P A 2
Br4 Br -0.1611(16) -0.2020(4) 1.0280(4) 0.163(3) Uani 0.288(9) 1 d . . P A 2
O13B O 0.151(2) -0.1427(8) 0.9134(14) 0.078(4) Uani 0.712(9) 1 d D U P A 1
H13B H 0.199(6) -0.110(3) 0.919(3) 0.118 Uiso 0.712(9) 1 d D U P A 1
C69 C 0.1406(13) -0.1591(6) 1.0048(7) 0.105(4) Uani 0.712(9) 1 d D U P A 1
H69A H 0.0527 -0.1713 1.0135 0.158 Uiso 0.712(9) 1 calc R U P A 1
H69B H 0.1638 -0.1233 1.0394 0.158 Uiso 0.712(9) 1 calc R U P A 1
H69C H 0.1984 -0.1932 1.0200 0.158 Uiso 0.712(9) 1 calc R U P A 1
O13A O 0.153(5) -0.1328(17) 0.920(2) 0.061(10) Uani 0.288(9) 1 d D . P A 2
H13A H 0.2089 -0.0986 0.9052 0.091 Uiso 0.288(9) 1 d DR U P A 2
H13C H 0.2073 -0.1623 0.8962 0.091 Uiso 0.288(9) 1 d DR U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O2 2.011(3) . y
Cu3 N2 1.944(4) . y
Cu3 O1 2.369(3) . y
Cu3 O5 1.907(3) . y
Cu3 O6 1.966(3) . y
Cu1 O8 1.927(3) . y
Cu1 N4 1.936(4) . y
Cu1 O9 2.022(4) . y
Cu1 O6 1.937(3) . y
Cu1 O14 2.294(4) . y
Cu2 O11 1.921(3) . y
Cu2 O8 2.001(3) . y
Cu2 N3 1.952(4) . y
Cu2 O12 1.978(3) . y
Cu4 O2 1.938(3) . y
Cu4 N1 1.951(4) . y
Cu4 O12 1.942(3) . y
Cu4 O3 1.996(4) . y
Cu4 O13B 2.28(2) . y
Cu4 O13A 2.34(5) . y
O2 C58 1.318(6) . ?
O11 C24 1.302(6) . ?
C33 H33 0.9800 . ?
C33 C32 1.536(7) . ?
C33 N3 1.469(6) . ?
C33 C34 1.528(8) . ?
N2 C50 1.477(6) . ?
N2 C42 1.287(6) . ?
O8 C7 1.328(6) . ?
N1 C67 1.472(7) . ?
N1 C59 1.269(7) . ?
O7 C2 1.365(6) . ?
O7 C1 1.432(7) . ?
O1 C53 1.362(6) . ?
O1 C52 1.415(7) . ?
O10 C19 1.360(7) . ?
O10 C18 1.422(7) . ?
C24 C19 1.438(7) . ?
C24 C23 1.410(8) . ?
C19 C20 1.356(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.373(8) . ?
C3 C4 1.382(9) . ?
C2 C7 1.401(7) . ?
C7 C6 1.408(7) . ?
C8 H8 0.9300 . ?
C8 N4 1.282(6) . ?
C8 C6 1.438(7) . ?
N4 C16 1.470(7) . ?
C16 H16 0.9800 . ?
C16 C15 1.523(7) . ?
C16 C17 1.508(7) . ?
C58 C57 1.415(7) . ?
C58 C53 1.414(7) . ?
C57 C56 1.414(8) . ?
C57 C59 1.424(8) . ?
O9 H9 0.858(13) . ?
O9 C17 1.452(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.509(8) . ?
C53 C54 1.376(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.503(7) . ?
N3 C25 1.271(7) . ?
C25 H25 0.9300 . ?
C25 C23 1.429(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.355(9) . ?
C5 C6 1.426(7) . ?
O5 C41 1.305(6) . ?
C41 C40 1.405(8) . ?
C41 C36 1.429(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C40 C39 1.414(7) . ?
C40 C42 1.432(7) . ?
C4 H4 0.9300 . ?
O6 C51 1.418(6) . ?
O12 C34 1.429(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.498(7) . ?
O14 H14A 0.9120 . ?
O14 H14B 0.9109 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C50 H50 0.9800 . ?
C50 C49 1.534(7) . ?
O3 H3A 0.862(14) . ?
O3 C68 1.451(7) . ?
C23 C22 1.418(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.363(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.358(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.332(11) . ?
C44 C43 1.407(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.371(9) . ?
C55 C54 1.381(9) . ?
C56 H56 0.9300 . ?
C42 H42 0.9300 . ?
C31 C26 1.355(11) . ?
C31 C30 1.338(11) . ?
C48 C47 1.361(9) . ?
C48 C43 1.361(9) . ?
C48 C49 1.506(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C54 H54 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.395(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.350(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(13) . ?
C67 H67 0.9800 . ?
C67 C66 1.554(8) . ?
C67 C68 1.492(8) . ?
C43 H43 0.9300 . ?
C65 C66 1.493(10) . ?
C65 C64 1.381(10) . ?
C65 C60 1.355(10) . ?
C14 C9 1.367(9) . ?
C14 C13 1.382(9) . ?
C20 H20 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O4 C36 1.357(8) . ?
O4 C35 1.437(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.361(9) . ?
C37 C38 1.372(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.366(10) . ?
C12 C11 1.350(15) . ?
C9 H9A 0.9300 . ?
C9 C10 1.416(12) . ?
C38 H38 0.9300 . ?
C13 H13 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C46 H46 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C64 H64 0.9300 . ?
C64 C63 1.396(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.390(13) . ?
C61 H61 0.9300 . ?
C61 C62 1.336(16) . ?
C30 H30 0.9300 . ?
C30 C29 1.381(15) . ?
C11 H11 0.9300 . ?
C11 C10 1.372(14) . ?
C62 H62 0.9300 . ?
C62 C63 1.367(16) . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.38(3) . ?
C63 H63 0.9300 . ?
C59 H59 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.32(2) . ?
C28 H28 0.9300 . ?
O13B H13B 0.848(15) . ?
O13B C69 1.50(2) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O13A H13A 0.9694 . ?
O13A H13C 0.9394 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu3 O1 72.63(13) . . y
N2 Cu3 O2 172.74(16) . . y
N2 Cu3 O1 101.11(16) . . y
N2 Cu3 O6 84.97(14) . . y
O5 Cu3 O2 91.14(14) . . y
O5 Cu3 N2 93.30(15) . . y
O5 Cu3 O1 96.93(15) . . y
O5 Cu3 O6 173.71(15) . . y
O6 Cu3 O2 91.21(13) . . y
O6 Cu3 O1 89.34(13) . . y
O8 Cu1 N4 92.34(15) . . y
O8 Cu1 O9 174.70(14) . . y
O8 Cu1 O6 86.89(14) . . y
O8 Cu1 O14 91.33(16) . . y
N4 Cu1 O9 82.85(16) . . y
N4 Cu1 O6 164.41(14) . . y
N4 Cu1 O14 98.19(15) . . y
O9 Cu1 O14 91.57(16) . . y
O6 Cu1 O9 97.13(14) . . y
O6 Cu1 O14 97.39(14) . . y
O11 Cu2 O8 91.37(14) . . y
O11 Cu2 N3 92.34(16) . . y
O11 Cu2 O12 173.67(16) . . y
N3 Cu2 O8 174.24(16) . . y
N3 Cu2 O12 85.22(15) . . y
O12 Cu2 O8 91.54(14) . . y
O2 Cu4 N1 91.68(17) . . y
O2 Cu4 O12 86.43(14) . . y
O2 Cu4 O3 171.46(16) . . y
O2 Cu4 O13B 94.7(6) . . y
O2 Cu4 O13A 92.9(10) . . y
N1 Cu4 O3 82.35(19) . . y
N1 Cu4 O13B 95.3(5) . . y
N1 Cu4 O13A 100.7(10) . . y
O12 Cu4 N1 167.20(15) . . y
O12 Cu4 O3 98.03(17) . . y
O12 Cu4 O13B 97.5(5) . . y
O12 Cu4 O13A 92.0(10) . . y
O3 Cu4 O13B 91.9(6) . . y
O3 Cu4 O13A 94.2(9) . . y
Cu4 O2 Cu3 108.29(15) . . ?
C58 O2 Cu3 122.7(3) . . ?
C58 O2 Cu4 128.5(3) . . ?
C24 O11 Cu2 126.9(3) . . ?
C32 C33 H33 107.1 . . ?
N3 C33 H33 107.1 . . ?
N3 C33 C32 116.3(4) . . ?
N3 C33 C34 106.5(4) . . ?
C34 C33 H33 107.1 . . ?
C34 C33 C32 112.4(5) . . ?
C50 N2 Cu3 111.7(3) . . ?
C42 N2 Cu3 125.5(4) . . ?
C42 N2 C50 122.8(4) . . ?
Cu1 O8 Cu2 107.03(14) . . ?
C7 O8 Cu1 128.4(3) . . ?
C7 O8 Cu2 124.2(3) . . ?
C67 N1 Cu4 114.0(4) . . ?
C59 N1 Cu4 126.1(4) . . ?
C59 N1 C67 119.9(4) . . ?
C2 O7 C1 117.7(5) . . ?
C53 O1 Cu3 111.5(3) . . ?
C53 O1 C52 118.0(5) . . ?
C52 O1 Cu3 130.4(4) . . ?
C19 O10 C18 118.2(5) . . ?
O11 C24 C19 118.4(5) . . ?
O11 C24 C23 124.7(5) . . ?
C23 C24 C19 116.9(5) . . ?
O10 C19 C24 113.0(5) . . ?
C20 C19 O10 125.8(5) . . ?
C20 C19 C24 121.2(6) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
O7 C2 C3 125.7(5) . . ?
O7 C2 C7 113.5(4) . . ?
C3 C2 C7 120.8(5) . . ?
O8 C7 C2 119.4(4) . . ?
O8 C7 C6 122.2(5) . . ?
C2 C7 C6 118.4(4) . . ?
N4 C8 H8 117.1 . . ?
N4 C8 C6 125.7(4) . . ?
C6 C8 H8 117.1 . . ?
C8 N4 Cu1 126.1(4) . . ?
C8 N4 C16 119.5(4) . . ?
C16 N4 Cu1 114.3(3) . . ?
N4 C16 H16 108.9 . . ?
N4 C16 C15 110.1(4) . . ?
N4 C16 C17 107.1(4) . . ?
C15 C16 H16 108.9 . . ?
C17 C16 H16 108.9 . . ?
C17 C16 C15 112.8(4) . . ?
O2 C58 C57 123.0(5) . . ?
O2 C58 C53 119.5(4) . . ?
C53 C58 C57 117.4(5) . . ?
C58 C57 C59 122.7(5) . . ?
C56 C57 C58 119.3(5) . . ?
C56 C57 C59 117.9(5) . . ?
Cu1 O9 H9 131(3) . . ?
C17 O9 Cu1 111.6(3) . . ?
C17 O9 H9 108(2) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 C33 111.0(5) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
O1 C53 C58 113.5(4) . . ?
O1 C53 C54 124.9(5) . . ?
C54 C53 C58 121.6(5) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C14 C15 C16 113.1(4) . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C33 N3 Cu2 111.1(3) . . ?
C25 N3 Cu2 125.6(4) . . ?
C25 N3 C33 123.3(4) . . ?
N3 C25 H25 116.9 . . ?
N3 C25 C23 126.2(5) . . ?
C23 C25 H25 116.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C41 O5 Cu3 126.4(3) . . ?
O5 C41 C40 125.2(4) . . ?
O5 C41 C36 117.6(5) . . ?
C40 C41 C36 117.2(5) . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C41 C40 C39 119.6(5) . . ?
C41 C40 C42 122.8(4) . . ?
C39 C40 C42 117.6(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
Cu1 O6 Cu3 124.77(16) . . ?
C51 O6 Cu3 108.2(3) . . ?
C51 O6 Cu1 117.1(3) . . ?
Cu4 O12 Cu2 127.93(17) . . ?
C34 O12 Cu2 107.9(3) . . ?
C34 O12 Cu4 117.4(3) . . ?
O6 C51 H51A 109.6 . . ?
O6 C51 H51B 109.6 . . ?
O6 C51 C50 110.4(4) . . ?
H51A C51 H51B 108.1 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
Cu1 O14 H14A 112.7 . . ?
Cu1 O14 H14B 112.3 . . ?
H14A O14 H14B 101.4 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
O9 C17 C16 110.3(4) . . ?
O9 C17 H17A 109.6 . . ?
O9 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N2 C50 C51 106.6(4) . . ?
N2 C50 H50 106.9 . . ?
N2 C50 C49 116.3(4) . . ?
C51 C50 H50 106.9 . . ?
C51 C50 C49 112.8(4) . . ?
C49 C50 H50 106.9 . . ?
Cu4 O3 H3A 130(3) . . ?
C68 O3 Cu4 113.3(4) . . ?
C68 O3 H3A 108(2) . . ?
C24 C23 C25 122.6(5) . . ?
C24 C23 C22 119.8(5) . . ?
C22 C23 C25 117.6(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39 119.7 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 120.9(8) . . ?
C43 C44 H44 119.5 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C54 119.5(6) . . ?
C54 C55 H55 120.2 . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121.4(5) . . ?
C55 C56 H56 119.3 . . ?
N2 C42 C40 125.6(5) . . ?
N2 C42 H42 117.2 . . ?
C40 C42 H42 117.2 . . ?
C26 C31 C32 120.0(7) . . ?
C30 C31 C32 120.3(8) . . ?
C30 C31 C26 119.7(8) . . ?
C47 C48 C49 121.2(6) . . ?
C43 C48 C47 118.7(6) . . ?
C43 C48 C49 120.1(6) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(6) . . ?
C20 C21 H21 120.1 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
O12 C34 C33 108.5(4) . . ?
O12 C34 H34A 110.0 . . ?
O12 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C53 C54 C55 120.7(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.1(7) . . ?
C46 C47 H47 119.5 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(7) . . ?
C46 C45 H45 119.9 . . ?
C7 C6 C8 123.8(4) . . ?
C7 C6 C5 119.1(5) . . ?
C5 C6 C8 116.8(5) . . ?
C31 C26 H26 120.5 . . ?
C31 C26 C27 119.0(11) . . ?
C27 C26 H26 120.5 . . ?
N1 C67 H67 109.1 . . ?
N1 C67 C66 108.9(4) . . ?
N1 C67 C68 108.1(4) . . ?
C66 C67 H67 109.1 . . ?
C68 C67 H67 109.1 . . ?
C68 C67 C66 112.5(5) . . ?
C44 C43 H43 120.2 . . ?
C48 C43 C44 119.6(7) . . ?
C48 C43 H43 120.2 . . ?
C64 C65 C66 121.2(7) . . ?
C60 C65 C66 120.8(7) . . ?
C60 C65 C64 118.0(8) . . ?
C9 C14 C15 121.1(6) . . ?
C9 C14 C13 118.6(6) . . ?
C13 C14 C15 120.2(6) . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C67 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
C65 C66 C67 115.1(5) . . ?
C65 C66 H66A 108.5 . . ?
C65 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
O10 C18 H18A 109.5 . . ?
O10 C18 H18B 109.5 . . ?
O10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 O4 C35 117.2(6) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
O4 C36 C41 113.1(5) . . ?
O4 C36 C37 125.5(6) . . ?
C37 C36 C41 121.4(6) . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C48 C49 C50 109.0(4) . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(10) . . ?
C14 C9 H9A 120.1 . . ?
C14 C9 C10 119.8(8) . . ?
C10 C9 H9A 120.1 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.8(9) . . ?
C12 C13 H13 119.1 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(7) . . ?
C45 C46 H46 120.2 . . ?
O3 C68 C67 109.4(5) . . ?
O3 C68 H68A 109.8 . . ?
O3 C68 H68B 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C65 C64 H64 120.2 . . ?
C65 C64 C63 119.6(9) . . ?
C63 C64 H64 120.2 . . ?
C65 C60 H60 119.6 . . ?
C65 C60 C61 120.9(9) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 118.9 . . ?
C62 C61 C60 122.3(10) . . ?
C62 C61 H61 118.9 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.3(13) . . ?
C29 C30 H30 119.3 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 120.9(9) . . ?
C10 C11 H11 119.5 . . ?
C61 C62 H62 121.3 . . ?
C61 C62 C63 117.3(11) . . ?
C63 C62 H62 121.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(9) . . ?
C11 C10 H10 120.4 . . ?
C30 C29 H29 120.4 . . ?
C30 C29 C28 119.2(15) . . ?
C28 C29 H29 120.4 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 C64 121.8(11) . . ?
C62 C63 H63 119.1 . . ?
N1 C59 C57 127.2(5) . . ?
N1 C59 H59 116.4 . . ?
C57 C59 H59 116.4 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(15) . . ?
C28 C27 H27 119.1 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 118.9(11) . . ?
C27 C28 H28 120.5 . . ?
Cu4 O13B H13B 106(3) . . ?
C69 O13B Cu4 135.9(15) . . ?
C69 O13B H13B 100(3) . . ?
O13B C69 H69A 109.5 . . ?
O13B C69 H69B 109.5 . . ?
O13B C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Cu4 O13A H13A 95.4 . . ?
Cu4 O13A H13C 95.7 . . ?
H13A O13A H13C 91.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14B O11 0.91 2.03 2.810(6) 142.4 .
O13B H13B O5 0.848(15) 2.04(3) 2.822(19) 152(4) .
O13A H13A O5 0.97 1.73 2.64(4) 155.8 .

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
_geom_torsion_publ_flag
Cu3 O2 C58 C57 177.7(3) . . . . ?
Cu3 O2 C58 C53 -1.7(5) . . . . ?
Cu3 N2 C50 C51 -27.6(5) . . . . ?
Cu3 N2 C50 C49 -154.3(4) . . . . ?
Cu3 N2 C42 C40 -2.2(8) . . . . ?
Cu3 O1 C53 C58 -3.7(5) . . . . ?
Cu3 O1 C53 C54 177.6(4) . . . . ?
Cu3 O5 C41 C40 8.9(7) . . . . ?
Cu3 O5 C41 C36 -172.3(4) . . . . ?
Cu3 O6 C51 C50 -42.0(5) . . . . ?
Cu1 O8 C7 C2 -177.2(3) . . . . ?
Cu1 O8 C7 C6 2.8(6) . . . . ?
Cu1 N4 C16 C15 -88.3(4) . . . . ?
Cu1 N4 C16 C17 34.7(5) . . . . ?
Cu1 O9 C17 C16 28.5(5) . . . . ?
Cu1 O6 C51 C50 170.6(3) . . . . ?
Cu2 O11 C24 C19 -172.7(4) . . . . ?
Cu2 O11 C24 C23 6.5(7) . . . . ?
Cu2 O8 C7 C2 9.8(6) . . . . ?
Cu2 O8 C7 C6 -170.3(3) . . . . ?
Cu2 N3 C25 C23 -6.8(9) . . . . ?
Cu2 O12 C34 C33 -43.3(5) . . . . ?
Cu4 O2 C58 C57 7.0(6) . . . . ?
Cu4 O2 C58 C53 -172.5(3) . . . . ?
Cu4 N1 C67 C66 -89.8(5) . . . . ?
Cu4 N1 C67 C68 32.7(5) . . . . ?
Cu4 N1 C59 C57 8.7(7) . . . . ?
Cu4 O12 C34 C33 163.2(4) . . . . ?
Cu4 O3 C68 C67 28.9(6) . . . . ?
O2 C58 C57 C56 177.3(4) . . . . ?
O2 C58 C57 C59 -7.1(7) . . . . ?
O2 C58 C53 O1 3.8(6) . . . . ?
O2 C58 C53 C54 -177.5(4) . . . . ?
O11 C24 C19 O10 -2.9(7) . . . . ?
O11 C24 C19 C20 176.5(5) . . . . ?
O11 C24 C23 C25 4.5(8) . . . . ?
O11 C24 C23 C22 -177.6(5) . . . . ?
C33 C32 C31 C26 79.0(7) . . . . ?
C33 C32 C31 C30 -101.2(7) . . . . ?
C33 N3 C25 C23 173.0(5) . . . . ?
N2 C50 C49 C48 -172.4(5) . . . . ?
O8 C7 C6 C8 -10.4(7) . . . . ?
O8 C7 C6 C5 177.0(4) . . . . ?
N1 C67 C66 C65 -57.1(7) . . . . ?
N1 C67 C68 O3 -38.7(6) . . . . ?
O7 C2 C7 O8 3.0(6) . . . . ?
O7 C2 C7 C6 -177.0(4) . . . . ?
O1 C53 C54 C55 178.4(5) . . . . ?
O10 C19 C20 C21 -178.7(6) . . . . ?
C24 C19 C20 C21 1.9(9) . . . . ?
C24 C23 C22 C21 0.4(9) . . . . ?
C19 C24 C23 C25 -176.2(5) . . . . ?
C19 C24 C23 C22 1.7(8) . . . . ?
C3 C2 C7 O8 -177.3(5) . . . . ?
C3 C2 C7 C6 2.7(7) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C2 C7 C6 C8 169.5(5) . . . . ?
C2 C7 C6 C5 -3.1(7) . . . . ?
C8 N4 C16 C15 89.5(5) . . . . ?
C8 N4 C16 C17 -147.6(4) . . . . ?
N4 C8 C6 C7 5.0(8) . . . . ?
N4 C8 C6 C5 177.8(5) . . . . ?
N4 C16 C15 C14 -61.0(6) . . . . ?
N4 C16 C17 O9 -40.0(5) . . . . ?
C16 C15 C14 C9 105.8(6) . . . . ?
C16 C15 C14 C13 -71.8(6) . . . . ?
C58 C57 C56 C55 0.7(8) . . . . ?
C58 C57 C59 N1 -1.2(8) . . . . ?
C58 C53 C54 C55 -0.2(8) . . . . ?
C57 C58 C53 O1 -175.7(4) . . . . ?
C57 C58 C53 C54 3.0(7) . . . . ?
C32 C33 N3 Cu2 -157.4(4) . . . . ?
C32 C33 N3 C25 22.8(8) . . . . ?
C32 C33 C34 O12 177.7(4) . . . . ?
C32 C31 C26 C27 -179.1(6) . . . . ?
C32 C31 C30 C29 179.0(7) . . . . ?
C53 C58 C57 C56 -3.3(6) . . . . ?
C53 C58 C57 C59 172.4(4) . . . . ?
C15 C16 C17 O9 81.3(5) . . . . ?
C15 C14 C9 C10 -179.2(6) . . . . ?
C15 C14 C13 C12 179.2(6) . . . . ?
N3 C33 C32 C31 -169.9(6) . . . . ?
N3 C33 C34 O12 49.2(6) . . . . ?
N3 C25 C23 C24 -4.3(9) . . . . ?
N3 C25 C23 C22 177.8(6) . . . . ?
C25 C23 C22 C21 178.4(6) . . . . ?
O5 C41 C40 C39 179.7(5) . . . . ?
O5 C41 C40 C42 1.9(9) . . . . ?
O5 C41 C36 O4 -0.8(7) . . . . ?
O5 C41 C36 C37 178.7(5) . . . . ?
C41 C40 C39 C38 1.7(10) . . . . ?
C41 C40 C42 N2 -5.4(9) . . . . ?
C1 O7 C2 C3 5.0(8) . . . . ?
C1 O7 C2 C7 -175.3(5) . . . . ?
C40 C41 C36 O4 178.1(5) . . . . ?
C40 C41 C36 C37 -2.4(8) . . . . ?
C40 C39 C38 C37 -3.1(12) . . . . ?
C4 C3 C2 O7 178.9(5) . . . . ?
C4 C3 C2 C7 -0.8(8) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C4 C5 C6 C8 -171.6(5) . . . . ?
O6 C51 C50 N2 45.7(6) . . . . ?
O6 C51 C50 C49 174.5(4) . . . . ?
C51 C50 C49 C48 64.0(7) . . . . ?
C17 C16 C15 C14 179.4(5) . . . . ?
C50 N2 C42 C40 175.7(5) . . . . ?
C23 C24 C19 O10 177.8(5) . . . . ?
C23 C24 C19 C20 -2.8(8) . . . . ?
C23 C22 C21 C20 -1.4(11) . . . . ?
C39 C40 C42 N2 176.7(6) . . . . ?
C22 C21 C20 C19 0.2(11) . . . . ?
C44 C45 C46 C47 0.0(11) . . . . ?
C56 C57 C59 N1 174.5(5) . . . . ?
C56 C55 C54 C53 -2.5(8) . . . . ?
C42 N2 C50 C51 154.3(5) . . . . ?
C42 N2 C50 C49 27.5(8) . . . . ?
C42 C40 C39 C38 179.7(6) . . . . ?
C31 C26 C27 C28 -1.8(14) . . . . ?
C31 C30 C29 C28 1.8(16) . . . . ?
C48 C47 C46 C45 0.5(9) . . . . ?
C34 C33 C32 C31 67.0(8) . . . . ?
C34 C33 N3 Cu2 -31.3(5) . . . . ?
C34 C33 N3 C25 148.9(6) . . . . ?
C54 C55 C56 C57 2.2(9) . . . . ?
C47 C48 C43 C44 1.5(9) . . . . ?
C47 C48 C49 C50 -99.1(6) . . . . ?
C45 C44 C43 C48 -1.1(11) . . . . ?
C6 C8 N4 Cu1 7.6(7) . . . . ?
C6 C8 N4 C16 -169.8(4) . . . . ?
C6 C5 C4 C3 0.5(9) . . . . ?
C26 C31 C30 C29 -1.2(11) . . . . ?
C26 C27 C28 C29 2.4(19) . . . . ?
C67 N1 C59 C57 -170.5(5) . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C43 C48 C47 C46 -1.2(9) . . . . ?
C43 C48 C49 C50 77.5(7) . . . . ?
C65 C64 C63 C62 1.3(14) . . . . ?
C65 C60 C61 C62 2.0(13) . . . . ?
C14 C9 C10 C11 0.3(12) . . . . ?
C66 C67 C68 O3 81.6(6) . . . . ?
C66 C65 C64 C63 176.8(7) . . . . ?
C66 C65 C60 C61 -178.3(6) . . . . ?
C18 O10 C19 C24 -178.6(6) . . . . ?
C18 O10 C19 C20 2.0(9) . . . . ?
C36 C41 C40 C39 0.9(8) . . . . ?
C36 C41 C40 C42 -176.9(5) . . . . ?
C36 C37 C38 C39 1.6(12) . . . . ?
C52 O1 C53 C58 180.0(5) . . . . ?
C52 O1 C53 C54 1.3(7) . . . . ?
C49 C48 C47 C46 175.5(5) . . . . ?
C49 C48 C43 C44 -175.2(6) . . . . ?
C12 C11 C10 C9 1.2(14) . . . . ?
C9 C14 C13 C12 1.6(10) . . . . ?
C38 C37 C36 C41 1.2(10) . . . . ?
C38 C37 C36 O4 -179.4(7) . . . . ?
C13 C14 C9 C10 -1.6(10) . . . . ?
C13 C12 C11 C10 -1.3(15) . . . . ?
C35 O4 C36 C41 -176.7(7) . . . . ?
C35 O4 C36 C37 3.9(10) . . . . ?
C68 C67 C66 C65 -177.0(5) . . . . ?
C64 C65 C66 C67 -68.1(8) . . . . ?
C64 C65 C60 C61 0.3(10) . . . . ?
C60 C65 C66 C67 110.5(7) . . . . ?
C60 C65 C64 C63 -1.8(11) . . . . ?
C60 C61 C62 C63 -2.5(15) . . . . ?
C61 C62 C63 C64 0.9(16) . . . . ?
C30 C31 C26 C27 1.1(10) . . . . ?
C30 C29 C28 C27 -2(2) . . . . ?
C11 C12 C13 C14 -0.2(13) . . . . ?
C59 N1 C67 C66 89.5(6) . . . . ?
C59 N1 C67 C68 -148.0(5) . . . . ?
C59 C57 C56 C55 -175.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a-auto_sq
_database_code_depnum_ccdc_archive 'CCDC 1946589'
loop_
_audit_author_name
_audit_author_address
'Meiying Liu'
;Inner Mongolia University
China
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H76 Cu4 N4 O14, 2(Cl)'
_chemical_formula_sum            'C70 H76 Cl2 Cu4 N4 O14'
_chemical_formula_weight         1522.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4998(19)
_cell_length_b                   25.108(5)
_cell_length_c                   15.766(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.173(5)
_cell_angle_gamma                90
_cell_volume                     3925.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            88529
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12472
_reflns_number_total             13976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         2.320
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 
;
 Flack x determined using 5308 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.250(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13976
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.1099
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          1.565
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1919P)²+24.1186P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.2966
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.726(5)
 0.274(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3-H3A
 0.85 with sigma of 0.01
 O14-H14A
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 O13-H13A
 0.85 with sigma of 0.01
 C69-H13A
 1.895333 with sigma of 0.02
 C10-H3A
 1.942632 with sigma of 0.02
 Cu4-H14A
 2.816853 with sigma of 0.02
 Cu1-H13A
 2.742086 with sigma of 0.02
 C61-H12
 1.905578 with sigma of 0.02
 Cu1-H3A
 2.697021 with sigma of 0.02
 Cu4-H12
 2.683382 with sigma of 0.02
 C70-H14A
 1.892784 with sigma of 0.02
4. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
6.a Ternary CH refined with riding coordinates:
 C43(H43), C9(H9), C60(H60), C26(H26)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C45(H45A,H45B), C10(H10A,H10B), C62(H62A,
 H62B), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C25(H25), C30(H30), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C42(H42), C44(H44), C51(H51), C50(H50), C49(H49),
  C48(H48), C47(H47), C13(H13), C17(H17), C16(H16), C15(H15), C14(H14),
 C11(H11), C8(H8), C5(H5), C4(H4), C3(H3), C66(H66), C65(H65), C64(H64),
 C68(H68), C67(H67), C59(H59), C31(H31), C32(H32), C56(H56), C55(H55), C54(H54)
6.d Fitted hexagon refined as free rotating group:
 C13(C12,C17,C16,C15,C14), C66(C65,C64,C63,C68,C67)
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C35(H35A,H35B,H35C), C1(H1A,H1B,H1C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C19 C 0.307(3) 0.6074(10) 0.8759(18) 0.043(5) Uani 1 1 d . U . . .
C20 C 0.289(3) 0.6168(12) 0.9614(19) 0.053(6) Uani 1 1 d . U . . .
H20 H 0.2451 0.6479 0.9684 0.063 Uiso 1 1 calc R U . . .
C21 C 0.329(4) 0.5848(14) 1.029(2) 0.068(8) Uani 1 1 d . U . . .
H21 H 0.3122 0.5927 1.0819 0.082 Uiso 1 1 calc R U . . .
C22 C 0.399(4) 0.5376(13) 1.0226(19) 0.062(7) Uani 1 1 d . U . . .
H22 H 0.4298 0.5143 1.0709 0.074 Uiso 1 1 calc R U . . .
C23 C 0.420(3) 0.5273(10) 0.9403(16) 0.041(5) Uani 1 1 d . U . . .
C24 C 0.385(2) 0.5626(10) 0.8693(18) 0.040(5) Uani 1 1 d . U . . .
C18 C 0.219(3) 0.6893(14) 0.816(3) 0.070(9) Uani 1 1 d . U . . .
H18A H 0.2026 0.7095 0.7619 0.106 Uiso 1 1 calc R U . . .
H18B H 0.2784 0.7090 0.8658 0.106 Uiso 1 1 calc R U . . .
H18C H 0.1354 0.6828 0.8266 0.106 Uiso 1 1 calc R U . . .
C25 C 0.496(2) 0.4769(10) 0.9412(15) 0.036(5) Uani 1 1 d . U . . .
H25 H 0.5163 0.4556 0.9921 0.043 Uiso 1 1 calc R U . . .
C27 C 0.585(3) 0.3894(10) 0.7942(15) 0.039(5) Uani 1 1 d . U . . .
H27A H 0.4964 0.3732 0.7751 0.046 Uiso 1 1 calc R U . . .
H27B H 0.6503 0.3620 0.7946 0.046 Uiso 1 1 calc R U . . .
C28 C 0.605(3) 0.3684(11) 0.9532(19) 0.047(6) Uani 1 1 d . U . . .
H28A H 0.6273 0.3856 1.0114 0.056 Uiso 1 1 calc R U . . .
H28B H 0.5133 0.3553 0.9372 0.056 Uiso 1 1 calc R U . . .
C29 C 0.694(3) 0.3246(11) 0.9596(16) 0.044(6) Uani 1 1 d . U . . .
C30 C 0.652(3) 0.2755(11) 0.9149(19) 0.050(6) Uani 1 1 d . U . . .
H30 H 0.5607 0.2716 0.8845 0.061 Uiso 1 1 calc R U . . .
C33 C 0.927(3) 0.2836(13) 1.011(2) 0.056(7) Uani 1 1 d . U . . .
H33 H 1.0180 0.2858 1.0448 0.067 Uiso 1 1 calc R U . . .
C34 C 0.837(3) 0.3270(12) 1.007(2) 0.050(6) Uani 1 1 d . U . . .
H34 H 0.8721 0.3585 1.0363 0.060 Uiso 1 1 calc R U . . .
C35 C 1.092(5) 0.2829(15) 0.792(3) 0.081(10) Uani 1 1 d . U . . .
H35A H 1.0817 0.2753 0.7304 0.122 Uiso 1 1 calc R U . . .
H35B H 1.0521 0.2548 0.8159 0.122 Uiso 1 1 calc R U . . .
H35C H 1.1862 0.2855 0.8260 0.122 Uiso 1 1 calc R U . . .
C36 C 1.066(2) 0.3653(10) 0.8669(15) 0.038(5) Uani 1 1 d . U . . .
C37 C 1.175(3) 0.3550(10) 0.9375(17) 0.045(6) Uani 1 1 d . U . . .
H37 H 1.2202 0.3227 0.9425 0.054 Uiso 1 1 calc R U . . .
C38 C 1.221(3) 0.3948(13) 1.005(2) 0.064(8) Uani 1 1 d . U . . .
H38 H 1.3017 0.3895 1.0512 0.076 Uiso 1 1 calc R U . . .
C39 C 1.151(2) 0.4400(11) 1.0050(17) 0.045(5) Uani 1 1 d . U . . .
H39 H 1.1788 0.4631 1.0538 0.054 Uiso 1 1 calc R U . . .
C40 C 1.033(3) 0.4526(9) 0.9296(15) 0.038(5) Uani 1 1 d . U . . .
C41 C 0.997(2) 0.4143(9) 0.8600(15) 0.033(4) Uani 1 1 d . U . . .
C42 C 0.960(2) 0.4993(9) 0.9357(15) 0.036(5) Uani 1 1 d . U . . .
H42 H 0.9878 0.5187 0.9888 0.043 Uiso 1 1 calc R U . . .
C43 C 0.779(2) 0.5657(9) 0.8838(14) 0.031(4) Uani 1 1 d . U . . .
H43 H 0.7037 0.5535 0.9023 0.037 Uiso 1 1 calc R U . . .
C44 C 0.721(3) 0.5870(11) 0.7899(17) 0.043(6) Uani 1 1 d . U . . .
H44 H 0.7267 0.6226 0.7751 0.052 Uiso 1 1 calc R U . . .
C45 C 0.863(3) 0.6031(12) 0.9560(17) 0.048(6) Uani 1 1 d . U . . .
H45A H 0.9376 0.6172 0.9392 0.058 Uiso 1 1 calc R U . . .
H45B H 0.9003 0.5841 1.0124 0.058 Uiso 1 1 calc R U . . .
C46 C 0.768(3) 0.6505(13) 0.967(2) 0.058(7) Uani 1 1 d . U . . .
C51 C 0.782(3) 0.6996(11) 0.9227(19) 0.048(6) Uani 1 1 d . U . . .
H51 H 0.8452 0.7033 0.8935 0.058 Uiso 1 1 calc R U . . .
C50 C 0.691(3) 0.7428(11) 0.9263(19) 0.050(6) Uani 1 1 d . U . . .
H50 H 0.6957 0.7761 0.9014 0.060 Uiso 1 1 calc R U . . .
C49 C 0.598(3) 0.7317(14) 0.969(2) 0.060(7) Uani 1 1 d . U . . .
H49 H 0.5366 0.7580 0.9706 0.072 Uiso 1 1 calc R U . . .
C48 C 0.592(4) 0.6838(16) 1.009(3) 0.076(10) Uani 1 1 d . U . . .
H48 H 0.5314 0.6790 1.0401 0.092 Uiso 1 1 calc R U . . .
C47 C 0.674(3) 0.6437(11) 1.0035(19) 0.045(6) Uani 1 1 d . U . . .
H47 H 0.6629 0.6104 1.0262 0.054 Uiso 1 1 calc R U . . .
C13 C 0.140(3) 0.6579(11) 0.4053(15) 0.082(10) Uani 1 1 d G U . . .
H13 H 0.1597 0.6645 0.4663 0.098 Uiso 1 1 calc R U . . .
C12 C 0.244(2) 0.6560(11) 0.3687(16) 0.071(8) Uani 1 1 d G U . . .
C17 C 0.215(3) 0.6461(12) 0.2776(17) 0.090(11) Uani 1 1 d G U . . .
H17 H 0.2844 0.6448 0.2531 0.108 Uiso 1 1 calc R U . . .
C16 C 0.082(3) 0.6381(14) 0.2230(14) 0.114(15) Uani 1 1 d G U . . .
H16 H 0.0631 0.6314 0.1620 0.137 Uiso 1 1 calc R U . . .
C15 C -0.021(2) 0.6399(14) 0.260(2) 0.124(17) Uani 1 1 d G U . . .
H15 H -0.1099 0.6346 0.2231 0.149 Uiso 1 1 calc R U . . .
C14 C 0.008(2) 0.6498(12) 0.351(2) 0.103(13) Uani 1 1 d G U . . .
H14 H -0.0616 0.6511 0.3752 0.124 Uiso 1 1 calc R U . . .
C11 C 0.380(4) 0.6612(15) 0.419(2) 0.069(8) Uani 1 1 d . U . . .
H11 H 0.4135 0.6934 0.4471 0.082 Uiso 1 1 calc R U . . .
C9 C 0.476(2) 0.6128(9) 0.4292(15) 0.031(5) Uani 1 1 d . U . . .
H9 H 0.4700 0.5987 0.3700 0.037 Uiso 1 1 calc R U . . .
C10 C 0.620(3) 0.6263(12) 0.4823(16) 0.049(6) Uani 1 1 d D U . . .
H10A H 0.6795 0.6009 0.4682 0.059 Uiso 1 1 calc R U . . .
H10B H 0.6410 0.6614 0.4651 0.059 Uiso 1 1 calc R U . . .
C8 C 0.340(3) 0.5438(10) 0.4382(14) 0.039(5) Uani 1 1 d . U . . .
H8 H 0.3044 0.5506 0.3769 0.047 Uiso 1 1 calc R U . . .
C6 C 0.275(3) 0.5024(12) 0.4772(16) 0.056(7) Uani 1 1 d . U . . .
C5 C 0.149(3) 0.4781(11) 0.4201(18) 0.056(7) Uani 1 1 d . U . . .
H5 H 0.1170 0.4866 0.3594 0.067 Uiso 1 1 calc R U . . .
C4 C 0.076(3) 0.4430(11) 0.4534(19) 0.050(6) Uani 1 1 d . U . . .
H4 H 0.0036 0.4246 0.4144 0.060 Uiso 1 1 calc R U . . .
C3 C 0.111(3) 0.4353(11) 0.5414(19) 0.049(6) Uani 1 1 d . U . . .
H3 H 0.0531 0.4160 0.5639 0.058 Uiso 1 1 calc R U . . .
C7 C 0.308(2) 0.4898(11) 0.5713(13) 0.034(5) Uani 1 1 d . U . . .
C1 C 0.196(3) 0.4090(16) 0.727(3) 0.071(9) Uani 1 1 d . U . . .
H1A H 0.1005 0.4145 0.7002 0.106 Uiso 1 1 calc R U . . .
H1B H 0.2207 0.4140 0.7911 0.106 Uiso 1 1 calc R U . . .
H1C H 0.2180 0.3733 0.7151 0.106 Uiso 1 1 calc R U . . .
C66 C 0.730(2) 0.3427(9) 0.2321(13) 0.070(8) Uani 1 1 d G U . . .
H66 H 0.7735 0.3485 0.1903 0.085 Uiso 1 1 calc R U . . .
C65 C 0.591(2) 0.3369(10) 0.2037(10) 0.074(8) Uani 1 1 d G U . . .
H65 H 0.5410 0.3388 0.1428 0.089 Uiso 1 1 calc R U . . .
C64 C 0.5252(16) 0.3282(10) 0.2662(13) 0.073(9) Uani 1 1 d G U . . .
H64 H 0.4320 0.3243 0.2471 0.088 Uiso 1 1 calc R U . . .
C63 C 0.5992(18) 0.3254(8) 0.3571(12) 0.058(7) Uani 1 1 d G U . . .
C68 C 0.7386(18) 0.3312(9) 0.3855(10) 0.057(7) Uani 1 1 d G U . . .
H68 H 0.7881 0.3293 0.4463 0.069 Uiso 1 1 calc R U . . .
C67 C 0.8039(16) 0.3399(10) 0.3230(14) 0.083(10) Uani 1 1 d G U . . .
H67 H 0.8971 0.3438 0.3420 0.100 Uiso 1 1 calc R U . . .
C62 C 0.522(3) 0.3132(10) 0.4224(19) 0.045(6) Uani 1 1 d . U . . .
H62A H 0.5848 0.3001 0.4786 0.054 Uiso 1 1 calc R U . . .
H62B H 0.4558 0.2858 0.3973 0.054 Uiso 1 1 calc R U . . .
C59 C 0.592(3) 0.4367(10) 0.4328(15) 0.041(5) Uani 1 1 d . U . . .
H59 H 0.5646 0.4280 0.3721 0.050 Uiso 1 1 calc R U . . .
C53 C 0.877(2) 0.5201(8) 0.5853(16) 0.034(5) Uani 1 1 d . U . . .
C69 C 0.443(3) 0.6840(10) 0.686(2) 0.054(7) Uani 1 1 d D U . . .
H69A H 0.5018 0.6990 0.6573 0.081 Uiso 1 1 calc R U . . .
H69B H 0.4820 0.6886 0.7502 0.081 Uiso 1 1 calc R U . . .
H69C H 0.3572 0.7017 0.6655 0.081 Uiso 1 1 calc R U . . .
C70 C 0.734(3) 0.2951(9) 0.673(2) 0.052(7) Uani 1 1 d D U . . .
H70A H 0.6427 0.2843 0.6438 0.078 Uiso 1 1 calc R U . . .
H70B H 0.7580 0.2899 0.7364 0.078 Uiso 1 1 calc R U . . .
H70C H 0.7929 0.2741 0.6504 0.078 Uiso 1 1 calc R U . . .
C31 C 0.731(4) 0.2343(13) 0.912(2) 0.067(8) Uani 1 1 d . U . . .
H31 H 0.6946 0.2042 0.8786 0.081 Uiso 1 1 calc R U . . .
C32 C 0.873(4) 0.2371(13) 0.961(2) 0.063(8) Uani 1 1 d . U . . .
H32 H 0.9294 0.2086 0.9597 0.075 Uiso 1 1 calc R U . . .
C2 C 0.232(2) 0.4557(8) 0.6020(17) 0.034(5) Uani 1 1 d . U . . .
C60 C 0.450(3) 0.3650(10) 0.4408(17) 0.043(6) Uani 1 1 d . U . . .
H60 H 0.3959 0.3787 0.3818 0.052 Uiso 1 1 calc R U . . .
C61 C 0.354(3) 0.3557(11) 0.4917(17) 0.045(6) Uani 1 1 d D U . . .
H61A H 0.2856 0.3832 0.4782 0.054 Uiso 1 1 calc R U . . .
H61B H 0.3103 0.3213 0.4762 0.054 Uiso 1 1 calc R U . . .
C57 C 0.691(3) 0.4784(9) 0.4686(12) 0.039(5) Uani 1 1 d . U . . .
C56 C 0.744(3) 0.4993(14) 0.4024(17) 0.061(7) Uani 1 1 d . U . . .
H56 H 0.7064 0.4883 0.3430 0.073 Uiso 1 1 calc R U . . .
C55 C 0.847(3) 0.5348(11) 0.4243(16) 0.049(6) Uani 1 1 d . U . . .
H55 H 0.8719 0.5523 0.3802 0.059 Uiso 1 1 calc R U . . .
C52 C 1.046(3) 0.5621(12) 0.704(2) 0.063(8) Uani 1 1 d . U . . .
H52A H 1.0298 0.5919 0.6631 0.095 Uiso 1 1 calc R U . . .
H52B H 1.1256 0.5437 0.7034 0.095 Uiso 1 1 calc R U . . .
H52C H 1.0568 0.5747 0.7631 0.095 Uiso 1 1 calc R U . . .
C26 C 0.614(3) 0.4097(12) 0.8829(16) 0.044(5) Uani 1 1 d . U . . .
H26 H 0.7085 0.4205 0.9018 0.053 Uiso 1 1 calc R U . . .
C54 C 0.918(3) 0.5449(12) 0.521(2) 0.051(6) Uani 1 1 d . U . . .
H54 H 0.9907 0.5683 0.5379 0.062 Uiso 1 1 calc R U . . .
C58 C 0.762(2) 0.4853(9) 0.5592(14) 0.029(4) Uani 1 1 d . U . . .
Cu1 Cu 0.5359(3) 0.56761(9) 0.61057(18) 0.0322(6) Uani 1 1 d D U . . .
Cu3 Cu 0.7873(2) 0.48614(10) 0.75264(16) 0.0298(6) Uani 1 1 d . U . . .
Cu4 Cu 0.5825(3) 0.41077(9) 0.61067(18) 0.0300(6) Uani 1 1 d D U . . .
Cu2 Cu 0.4829(2) 0.49112(10) 0.75763(16) 0.0302(6) Uani 1 1 d . U . . .
N2 N 0.5353(17) 0.4609(8) 0.8756(11) 0.029(4) Uani 1 1 d . U . . .
N1 N 0.444(2) 0.5706(8) 0.4851(14) 0.041(5) Uani 1 1 d . U . . .
N4 N 0.538(2) 0.4105(10) 0.4888(17) 0.054(6) Uani 1 1 d . U . . .
N3 N 0.8563(18) 0.5160(8) 0.8703(12) 0.030(4) Uani 1 1 d . U . . .
O7 O 1.026(2) 0.3328(8) 0.7972(13) 0.052(4) Uani 1 1 d . U . . .
O8 O 0.8968(15) 0.4216(6) 0.7843(10) 0.034(3) Uani 1 1 d . U . . .
O9 O 0.6594(16) 0.5484(6) 0.7276(11) 0.035(3) Uani 1 1 d . U . . .
O6 O 0.5890(19) 0.4313(6) 0.7285(10) 0.039(4) Uani 1 1 d . U . . .
O5 O 0.4029(16) 0.5526(6) 0.7923(10) 0.035(3) Uani 1 1 d . U . . .
O4 O 0.279(2) 0.6409(8) 0.8080(13) 0.054(5) Uani 1 1 d . U . . .
O10 O 0.9323(18) 0.5264(7) 0.6751(12) 0.046(4) Uani 1 1 d . U . . .
O11 O 0.7180(15) 0.4645(6) 0.6239(10) 0.029(3) Uiso 1 1 d . . . . .
O12 O 0.435(2) 0.3571(8) 0.5861(13) 0.053(5) Uani 1 1 d D U . . .
H12 H 0.393(13) 0.341(7) 0.616(2) 0.079 Uiso 1 1 d D U . . .
O14 O 0.7491(16) 0.3503(7) 0.6546(11) 0.038(4) Uani 1 1 d D U . . .
H14A H 0.832(4) 0.357(3) 0.662(19) 0.057 Uiso 1 1 d D U . . .
O13 O 0.425(2) 0.6283(7) 0.6659(13) 0.052(5) Uani 1 1 d D U . . .
H13A H 0.366(19) 0.616(2) 0.687(16) 0.077 Uiso 1 1 d D U . . .
O1 O 0.2701(16) 0.4477(7) 0.6896(14) 0.046(4) Uani 1 1 d . U . . .
O2 O 0.4219(14) 0.5109(5) 0.6315(9) 0.024(3) Uiso 1 1 d . . . . .
O3 O 0.643(2) 0.6254(8) 0.5808(13) 0.053(5) Uani 1 1 d D U . . .
H3A H 0.715(12) 0.643(6) 0.607(3) 0.080 Uiso 1 1 d D U . . .
Cl2 Cl 0.3654(12) 0.4936(6) 0.2352(4) 0.084(2) Uani 1 1 d . U . . .
Cl1 Cl 0.2263(6) 0.4337(3) 0.2306(3) 0.0493(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C19 C20 1.44(4) . ?
C19 C24 1.42(3) . ?
C19 O4 1.32(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.29(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.41(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.41(4) . ?
C23 C24 1.38(4) . ?
C23 C25 1.49(4) . ?
C24 O5 1.31(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O4 1.39(4) . ?
C25 H25 0.9300 . ?
C25 N2 1.30(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.42(4) . ?
C27 O6 1.49(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.43(4) . ?
C28 C26 1.54(3) . ?
C29 C30 1.41(4) . ?
C29 C34 1.44(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.33(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.44(4) . ?
C33 C32 1.42(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 O7 1.45(4) . ?
C36 C37 1.33(3) . ?
C36 C41 1.41(3) . ?
C36 O7 1.32(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.42(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.35(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.44(3) . ?
C40 C41 1.42(3) . ?
C40 C42 1.42(4) . ?
C41 O8 1.32(3) . ?
C42 H42 0.9300 . ?
C42 N3 1.30(3) . ?
C43 H43 0.9800 . ?
C43 C44 1.50(3) . ?
C43 C45 1.51(3) . ?
C43 N3 1.54(3) . ?
C44 H44 0.9300 . ?
C44 O9 1.38(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.60(4) . ?
C46 C51 1.45(4) . ?
C46 C47 1.31(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.46(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.39(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.37(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.34(5) . ?
C47 H47 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 C17 1.3900 . ?
C12 C11 1.40(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C11 C9 1.55(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.50(4) . ?
C9 N1 1.49(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O3 1.49(3) . ?
C8 H8 0.9300 . ?
C8 C6 1.48(4) . ?
C8 N1 1.29(3) . ?
C6 C5 1.46(4) . ?
C6 C7 1.44(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.38(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.33(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.41(4) . ?
C7 C2 1.36(4) . ?
C7 O2 1.37(3) . ?
C1 H1A 0.9694 . ?
C1 H1B 0.9695 . ?
C1 H1C 0.9695 . ?
C1 O1 1.49(4) . ?
C66 H66 0.9300 . ?
C66 C65 1.3900 . ?
C66 C67 1.3900 . ?
C65 H65 0.9300 . ?
C65 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C63 1.3900 . ?
C63 C68 1.3900 . ?
C63 C62 1.53(3) . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C60 1.58(3) . ?
C59 H59 0.9300 . ?
C59 C57 1.46(4) . ?
C59 N4 1.36(3) . ?
C53 C54 1.38(4) . ?
C53 C58 1.44(3) . ?
C53 O10 1.35(3) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 O13 1.44(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 O14 1.43(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.44(5) . ?
C32 H32 0.9300 . ?
C2 O1 1.32(3) . ?
C60 H60 0.9800 . ?
C60 C61 1.50(4) . ?
C60 N4 1.51(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 O12 1.45(3) . ?
C57 C56 1.43(4) . ?
C57 C58 1.39(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.36(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.48(4) . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9601 . ?
C52 H52C 0.9601 . ?
C52 O10 1.44(3) . ?
C26 H26 0.9800 . ?
C26 N2 1.51(3) . ?
C54 H54 0.9300 . ?
C58 O11 1.36(3) . ?
Cu1 N1 1.90(2) . ?
Cu1 O9 1.935(17) . ?
Cu1 O13 2.260(19) . ?
Cu1 O2 1.956(14) . ?
Cu1 O3 1.987(18) . ?
Cu3 N3 1.910(18) . ?
Cu3 O8 1.954(14) . ?
Cu3 O9 2.014(16) . ?
Cu3 O11 1.993(15) . ?
Cu4 N4 1.82(3) . ?
Cu4 O6 1.907(16) . ?
Cu4 O11 1.922(15) . ?
Cu4 O12 1.989(19) . ?
Cu4 O14 2.248(18) . ?
Cu2 N2 1.913(18) . ?
Cu2 O6 2.011(17) . ?
Cu2 O5 1.920(15) . ?
Cu2 O1 2.400(18) . ?
Cu2 O2 1.942(13) . ?
O12 H12 0.853(15) . ?
O14 H14A 0.851(15) . ?
O13 H13A 0.852(14) . ?
O3 H3A 0.854(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C19 C20 117(2) . . ?
O4 C19 C20 127(2) . . ?
O4 C19 C24 115(2) . . ?
C19 C20 H20 117.9 . . ?
C21 C20 C19 124(3) . . ?
C21 C20 H20 117.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117(3) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 C25 113(2) . . ?
C24 C23 C22 123(3) . . ?
C24 C23 C25 123(2) . . ?
C23 C24 C19 117(2) . . ?
O5 C24 C19 119(2) . . ?
O5 C24 C23 123(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.4 . . ?
C23 C25 H25 117.9 . . ?
N2 C25 C23 124(2) . . ?
N2 C25 H25 117.8 . . ?
H27A C27 H27B 107.8 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.0 . . ?
C26 C27 O6 113(2) . . ?
O6 C27 H27A 109.1 . . ?
O6 C27 H27B 109.0 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.2 . . ?
C29 C28 C26 112(2) . . ?
C26 C28 H28A 109.2 . . ?
C26 C28 H28B 109.1 . . ?
C28 C29 C34 123(3) . . ?
C30 C29 C28 123(3) . . ?
C30 C29 C34 113(3) . . ?
C29 C30 H30 116.6 . . ?
C31 C30 C29 127(3) . . ?
C31 C30 H30 116.6 . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 118(3) . . ?
C29 C34 H34 118.2 . . ?
C33 C34 C29 123(3) . . ?
C33 C34 H34 118.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.4 . . ?
O7 C35 H35C 109.5 . . ?
C37 C36 C41 121(2) . . ?
O7 C36 C37 122(2) . . ?
O7 C36 C41 117(2) . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118(2) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 123(3) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120(3) . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 116(2) . . ?
C41 C40 C42 127(2) . . ?
C42 C40 C39 117(2) . . ?
C36 C41 C40 122(2) . . ?
O8 C41 C36 115.4(19) . . ?
O8 C41 C40 123(2) . . ?
C40 C42 H42 118.5 . . ?
N3 C42 C40 123(2) . . ?
N3 C42 H42 118.5 . . ?
C44 C43 H43 107.4 . . ?
C44 C43 C45 118(2) . . ?
C44 C43 N3 102.3(18) . . ?
C45 C43 H43 107.4 . . ?
C45 C43 N3 113.7(18) . . ?
N3 C43 H43 107.4 . . ?
C43 C44 H44 123.3 . . ?
O9 C44 C43 113(2) . . ?
O9 C44 H44 123.3 . . ?
C43 C45 H45A 110.1 . . ?
C43 C45 H45B 110.1 . . ?
C43 C45 C46 108(2) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
C51 C46 C45 115(3) . . ?
C47 C46 C45 123(3) . . ?
C47 C46 C51 122(3) . . ?
C46 C51 H51 121.8 . . ?
C46 C51 C50 117(3) . . ?
C50 C51 H51 121.7 . . ?
C51 C50 H50 121.9 . . ?
C49 C50 C51 116(3) . . ?
C49 C50 H50 121.9 . . ?
C50 C49 H49 118.4 . . ?
C48 C49 C50 123(3) . . ?
C48 C49 H49 118.4 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120(4) . . ?
C47 C48 H48 120.0 . . ?
C46 C47 C48 121(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 124(2) . . ?
C17 C12 C11 116(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C9 119(3) . . ?
C9 C11 H11 120.3 . . ?
C11 C9 H9 110.6 . . ?
C10 C9 C11 112(2) . . ?
C10 C9 H9 110.5 . . ?
N1 C9 C11 110.5(19) . . ?
N1 C9 H9 110.5 . . ?
N1 C9 C10 102.4(19) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O3 C10 C9 112(2) . . ?
O3 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
C6 C8 H8 118.4 . . ?
N1 C8 H8 118.5 . . ?
N1 C8 C6 123(2) . . ?
C5 C6 C8 119(2) . . ?
C7 C6 C8 126(2) . . ?
C7 C6 C5 114(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122(3) . . ?
C4 C5 H5 118.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 120(3) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 122(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C7 C6 122(2) . . ?
C2 C7 O2 118.5(19) . . ?
O2 C7 C6 119(2) . . ?
H1A C1 H1B 108.5 . . ?
H1A C1 H1C 108.5 . . ?
H1B C1 H1C 108.5 . . ?
O1 C1 H1A 110.4 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 H1C 110.4 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 C62 117.6(16) . . ?
C68 C63 C62 122.3(16) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.6 . . ?
C63 C62 C60 110(2) . . ?
H62A C62 H62B 108.1 . . ?
C60 C62 H62A 109.6 . . ?
C60 C62 H62B 109.6 . . ?
C57 C59 H59 120.2 . . ?
N4 C59 H59 120.3 . . ?
N4 C59 C57 119(2) . . ?
C54 C53 C58 120(2) . . ?
O10 C53 C54 126(2) . . ?
O10 C53 C58 113.6(19) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O13 C69 H69A 109.5 . . ?
O13 C69 H69B 109.4 . . ?
O13 C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O14 C70 H70A 109.5 . . ?
O14 C70 H70B 109.5 . . ?
O14 C70 H70C 109.5 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119(3) . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 119(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.2 . . ?
C7 C2 C3 119(2) . . ?
O1 C2 C3 123(2) . . ?
O1 C2 C7 117(2) . . ?
C62 C60 H60 106.3 . . ?
C61 C60 C62 115(2) . . ?
C61 C60 H60 106.3 . . ?
C61 C60 N4 105(2) . . ?
N4 C60 C62 118(2) . . ?
N4 C60 H60 106.2 . . ?
C60 C61 H61A 110.6 . . ?
C60 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
O12 C61 C60 105.8(19) . . ?
O12 C61 H61A 110.6 . . ?
O12 C61 H61B 110.6 . . ?
C56 C57 C59 112(2) . . ?
C58 C57 C59 124.1(19) . . ?
C58 C57 C56 120(2) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121(2) . . ?
C55 C56 H56 119.3 . . ?
C56 C55 H55 121.1 . . ?
C56 C55 C54 118(2) . . ?
C54 C55 H55 121.1 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C52 H52A 109.3 . . ?
O10 C52 H52B 109.4 . . ?
O10 C52 H52C 109.8 . . ?
C27 C26 C28 115(2) . . ?
C27 C26 H26 105.2 . . ?
C27 C26 N2 107(2) . . ?
C28 C26 H26 105.1 . . ?
N2 C26 C28 118(2) . . ?
N2 C26 H26 105.2 . . ?
C53 C54 C55 121(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C57 C58 C53 119(2) . . ?
O11 C58 C53 118.8(19) . . ?
O11 C58 C57 122(2) . . ?
N1 Cu1 O9 163.1(7) . . ?
N1 Cu1 O13 103.0(7) . . ?
N1 Cu1 O2 94.2(8) . . ?
N1 Cu1 O3 82.0(9) . . ?
O9 Cu1 O13 94.0(7) . . ?
O9 Cu1 O2 85.0(6) . . ?
O9 Cu1 O3 98.7(7) . . ?
O2 Cu1 O13 90.2(6) . . ?
O2 Cu1 O3 176.2(7) . . ?
O3 Cu1 O13 90.2(8) . . ?
N3 Cu3 O8 94.2(7) . . ?
N3 Cu3 O9 84.4(7) . . ?
N3 Cu3 O11 172.5(7) . . ?
O8 Cu3 O9 172.9(7) . . ?
O8 Cu3 O11 91.3(6) . . ?
O11 Cu3 O9 90.8(6) . . ?
N4 Cu4 O6 160.6(10) . . ?
N4 Cu4 O11 92.3(8) . . ?
N4 Cu4 O12 83.1(9) . . ?
N4 Cu4 O14 103.0(9) . . ?
O6 Cu4 O11 85.1(7) . . ?
O6 Cu4 O12 98.7(7) . . ?
O6 Cu4 O14 96.2(7) . . ?
O11 Cu4 O12 175.1(8) . . ?
O11 Cu4 O14 88.2(6) . . ?
O12 Cu4 O14 94.5(8) . . ?
N2 Cu2 O6 85.6(7) . . ?
N2 Cu2 O5 93.1(7) . . ?
N2 Cu2 O1 100.5(7) . . ?
N2 Cu2 O2 171.4(7) . . ?
O6 Cu2 O1 93.6(7) . . ?
O5 Cu2 O6 172.8(7) . . ?
O5 Cu2 O1 93.6(7) . . ?
O5 Cu2 O2 93.3(6) . . ?
O2 Cu2 O6 88.7(6) . . ?
O2 Cu2 O1 73.3(6) . . ?
C25 N2 C26 120.7(19) . . ?
C25 N2 Cu2 126.0(16) . . ?
C26 N2 Cu2 112.8(13) . . ?
C9 N1 Cu1 120.5(17) . . ?
C8 N1 C9 110(2) . . ?
C8 N1 Cu1 128.7(18) . . ?
C59 N4 C60 111(2) . . ?
C59 N4 Cu4 131.9(18) . . ?
C60 N4 Cu4 115.6(17) . . ?
C42 N3 C43 119.6(18) . . ?
C42 N3 Cu3 126.5(17) . . ?
C43 N3 Cu3 113.8(13) . . ?
C36 O7 C35 124(2) . . ?
C41 O8 Cu3 125.1(14) . . ?
C44 O9 Cu1 121.0(16) . . ?
C44 O9 Cu3 106.1(15) . . ?
Cu1 O9 Cu3 125.1(8) . . ?
C27 O6 Cu4 119.1(13) . . ?
C27 O6 Cu2 103.0(14) . . ?
Cu4 O6 Cu2 125.4(9) . . ?
C24 O5 Cu2 128.7(15) . . ?
C19 O4 C18 118(2) . . ?
C53 O10 C52 115(2) . . ?
C58 O11 Cu3 124.1(13) . . ?
C58 O11 Cu4 127.7(13) . . ?
Cu4 O11 Cu3 108.2(7) . . ?
C61 O12 Cu4 112.0(14) . . ?
C61 O12 H12 108(4) . . ?
Cu4 O12 H12 137(4) . . ?
C70 O14 Cu4 126.3(15) . . ?
C70 O14 H14A 109(3) . . ?
Cu4 O14 H14A 125(3) . . ?
C69 O13 Cu1 134.2(17) . . ?
C69 O13 H13A 109(3) . . ?
Cu1 O13 H13A 116(3) . . ?
C1 O1 Cu2 130.7(18) . . ?
C2 O1 C1 120(2) . . ?
C2 O1 Cu2 108.4(13) . . ?
C7 O2 Cu1 127.6(14) . . ?
C7 O2 Cu2 122.0(14) . . ?
Cu2 O2 Cu1 110.2(7) . . ?
C10 O3 Cu1 110.1(16) . . ?
C10 O3 H3A 108(4) . . ?
Cu1 O3 H3A 138(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C44 H44 O13 0.93 3.07 3.25(3) 92.8 .
C8 H8 Cl2 0.93 2.90 3.53(2) 126.5 .
C59 H59 Cl2 0.93 2.96 3.54(3) 121.5 .
C60 H60 Cl1 0.98 2.82 3.79(3) 169.1 .
O14 H14A O7 0.851(15) 2.49(18) 3.07(3) 126(19) .
O14 H14A O8 0.851(15) 2.4(3) 2.78(2) 104(19) .
O13 H13A O5 0.852(14) 2.24(19) 2.82(3) 125(19) .
O13 H13A O4 0.852(14) 2.45(10) 3.12(3) 135(12) .

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
_geom_torsion_publ_flag
C19 C20 C21 C22 2(5) . . . . ?
C19 C24 O5 Cu2 -171.2(16) . . . . ?
C20 C19 C24 C23 10(3) . . . . ?
C20 C19 C24 O5 179(2) . . . . ?
C20 C19 O4 C18 -4(4) . . . . ?
C20 C21 C22 C23 -1(5) . . . . ?
C21 C22 C23 C24 5(5) . . . . ?
C21 C22 C23 C25 179(3) . . . . ?
C22 C23 C24 C19 -10(4) . . . . ?
C22 C23 C24 O5 -179(3) . . . . ?
C22 C23 C25 N2 -175(3) . . . . ?
C23 C24 O5 Cu2 -3(3) . . . . ?
C23 C25 N2 C26 179(2) . . . . ?
C23 C25 N2 Cu2 -10(3) . . . . ?
C24 C19 C20 C21 -6(4) . . . . ?
C24 C19 O4 C18 -171(3) . . . . ?
C24 C23 C25 N2 -1(4) . . . . ?
C25 C23 C24 C19 177(2) . . . . ?
C25 C23 C24 O5 8(4) . . . . ?
C27 C26 N2 C25 152(2) . . . . ?
C27 C26 N2 Cu2 -20(2) . . . . ?
C28 C29 C30 C31 174(3) . . . . ?
C28 C29 C34 C33 -178(3) . . . . ?
C28 C26 N2 C25 20(3) . . . . ?
C28 C26 N2 Cu2 -152(2) . . . . ?
C29 C28 C26 C27 58(3) . . . . ?
C29 C28 C26 N2 -174(2) . . . . ?
C29 C30 C31 C32 3(4) . . . . ?
C30 C29 C34 C33 -2(4) . . . . ?
C30 C31 C32 C33 0(5) . . . . ?
C34 C29 C30 C31 -1(4) . . . . ?
C34 C33 C32 C31 -3(5) . . . . ?
C36 C37 C38 C39 7(4) . . . . ?
C36 C41 O8 Cu3 -177.3(15) . . . . ?
C37 C36 C41 C40 -5(4) . . . . ?
C37 C36 C41 O8 175(2) . . . . ?
C37 C36 O7 C35 2(4) . . . . ?
C37 C38 C39 C40 -7(4) . . . . ?
C38 C39 C40 C41 2(4) . . . . ?
C38 C39 C40 C42 177(2) . . . . ?
C39 C40 C41 C36 4(3) . . . . ?
C39 C40 C41 O8 -176(2) . . . . ?
C39 C40 C42 N3 177(2) . . . . ?
C40 C41 O8 Cu3 3(3) . . . . ?
C40 C42 N3 C43 178(2) . . . . ?
C40 C42 N3 Cu3 -4(3) . . . . ?
C41 C36 C37 C38 -1(4) . . . . ?
C41 C36 O7 C35 176(3) . . . . ?
C41 C40 C42 N3 -9(4) . . . . ?
C42 C40 C41 C36 -170(2) . . . . ?
C42 C40 C41 O8 10(4) . . . . ?
C43 C44 O9 Cu1 162.8(16) . . . . ?
C43 C44 O9 Cu3 -47(2) . . . . ?
C43 C45 C46 C51 -101(3) . . . . ?
C43 C45 C46 C47 72(4) . . . . ?
C44 C43 C45 C46 64(3) . . . . ?
C44 C43 N3 C42 153(2) . . . . ?
C44 C43 N3 Cu3 -26(2) . . . . ?
C45 C43 C44 O9 173(2) . . . . ?
C45 C43 N3 C42 24(3) . . . . ?
C45 C43 N3 Cu3 -153.9(18) . . . . ?
C45 C46 C51 C50 177(2) . . . . ?
C45 C46 C47 C48 -178(3) . . . . ?
C46 C51 C50 C49 -2(4) . . . . ?
C51 C46 C47 C48 -6(5) . . . . ?
C51 C50 C49 C48 2(5) . . . . ?
C50 C49 C48 C47 -4(6) . . . . ?
C49 C48 C47 C46 6(5) . . . . ?
C47 C46 C51 C50 4(4) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C12 C11 C9 113(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C12 C11 C9 C10 177(2) . . . . ?
C12 C11 C9 N1 -69(3) . . . . ?
C17 C12 C11 C9 -64(3) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C14 C13 C12 C11 -177(3) . . . . ?
C11 C12 C17 C16 177(3) . . . . ?
C11 C9 C10 O3 80(3) . . . . ?
C11 C9 N1 C8 79(3) . . . . ?
C11 C9 N1 Cu1 -94(2) . . . . ?
C9 C10 O3 Cu1 36(3) . . . . ?
C10 C9 N1 C8 -161(2) . . . . ?
C10 C9 N1 Cu1 26(2) . . . . ?
C8 C6 C5 C4 -174(3) . . . . ?
C8 C6 C7 C2 172(2) . . . . ?
C8 C6 C7 O2 -11(4) . . . . ?
C6 C8 N1 C9 -174(2) . . . . ?
C6 C8 N1 Cu1 -2(4) . . . . ?
C6 C5 C4 C3 8(4) . . . . ?
C6 C7 C2 C3 -6(3) . . . . ?
C6 C7 C2 O1 -179(2) . . . . ?
C6 C7 O2 Cu1 12(3) . . . . ?
C6 C7 O2 Cu2 -174.4(18) . . . . ?
C5 C6 C7 C2 4(4) . . . . ?
C5 C6 C7 O2 -179(2) . . . . ?
C5 C4 C3 C2 -10(4) . . . . ?
C4 C3 C2 C7 9(4) . . . . ?
C4 C3 C2 O1 -178(2) . . . . ?
C3 C2 O1 C1 10(3) . . . . ?
C3 C2 O1 Cu2 179.8(18) . . . . ?
C7 C6 C5 C4 -5(4) . . . . ?
C7 C2 O1 C1 -177(2) . . . . ?
C7 C2 O1 Cu2 -7(2) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C64 C63 C68 0.0 . . . . ?
C65 C64 C63 C62 -177(2) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C64 C63 C62 C60 -79(2) . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C63 C62 C60 C61 171(2) . . . . ?
C63 C62 C60 N4 -65(3) . . . . ?
C68 C63 C62 C60 104(2) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C62 C63 C68 C67 177(2) . . . . ?
C62 C60 C61 O12 86(2) . . . . ?
C62 C60 N4 C59 75(3) . . . . ?
C62 C60 N4 Cu4 -92(3) . . . . ?
C59 C57 C56 C55 -174(3) . . . . ?
C59 C57 C58 C53 167(2) . . . . ?
C59 C57 C58 O11 -20(4) . . . . ?
C53 C58 O11 Cu3 8(3) . . . . ?
C53 C58 O11 Cu4 -171.6(14) . . . . ?
C32 C33 C34 C29 4(4) . . . . ?
C2 C7 O2 Cu1 -171.0(14) . . . . ?
C2 C7 O2 Cu2 3(3) . . . . ?
C60 C61 O12 Cu4 36(2) . . . . ?
C61 C60 N4 C59 -156(2) . . . . ?
C61 C60 N4 Cu4 37(3) . . . . ?
C57 C59 N4 C60 -173(2) . . . . ?
C57 C59 N4 Cu4 -9(4) . . . . ?
C57 C56 C55 C54 10(4) . . . . ?
C57 C58 O11 Cu3 -165.1(17) . . . . ?
C57 C58 O11 Cu4 15(3) . . . . ?
C56 C57 C58 C53 9(4) . . . . ?
C56 C57 C58 O11 -178(2) . . . . ?
C56 C55 C54 C53 -2(4) . . . . ?
C26 C27 O6 Cu4 170.0(17) . . . . ?
C26 C27 O6 Cu2 -46(2) . . . . ?
C26 C28 C29 C30 -97(3) . . . . ?
C26 C28 C29 C34 78(3) . . . . ?
C54 C53 C58 C57 -1(3) . . . . ?
C54 C53 C58 O11 -175(2) . . . . ?
C54 C53 O10 C52 -1(3) . . . . ?
C58 C53 C54 C55 -2(4) . . . . ?
C58 C53 O10 C52 -178(2) . . . . ?
C58 C57 C56 C55 -13(4) . . . . ?
N1 C9 C10 O3 -38(3) . . . . ?
N1 C8 C6 C5 174(3) . . . . ?
N1 C8 C6 C7 6(4) . . . . ?
N4 C59 C57 C56 176(3) . . . . ?
N4 C59 C57 C58 17(4) . . . . ?
N4 C60 C61 O12 -45(3) . . . . ?
N3 C43 C44 O9 48(2) . . . . ?
N3 C43 C45 C46 -176(2) . . . . ?
O7 C36 C37 C38 173(3) . . . . ?
O7 C36 C41 C40 -179(2) . . . . ?
O7 C36 C41 O8 1(3) . . . . ?
O9 Cu1 N1 C9 -100(3) . . . . ?
O9 Cu1 N1 C8 89(3) . . . . ?
O6 C27 C26 C28 178(2) . . . . ?
O6 C27 C26 N2 44(3) . . . . ?
O6 Cu4 N4 C59 86(4) . . . . ?
O6 Cu4 N4 C60 -111(3) . . . . ?
O4 C19 C20 C21 -173(3) . . . . ?
O4 C19 C24 C23 178(2) . . . . ?
O4 C19 C24 O5 -12(3) . . . . ?
O10 C53 C54 C55 -179(2) . . . . ?
O10 C53 C58 C57 176(2) . . . . ?
O10 C53 C58 O11 2(3) . . . . ?
O11 Cu4 N4 C59 4(3) . . . . ?
O11 Cu4 N4 C60 167.7(19) . . . . ?
O12 Cu4 N4 C59 -178(3) . . . . ?
O12 Cu4 N4 C60 -14.0(19) . . . . ?
O14 Cu4 N4 C59 -85(3) . . . . ?
O14 Cu4 N4 C60 79(2) . . . . ?
O13 Cu1 N1 C9 82.0(16) . . . . ?
O13 Cu1 N1 C8 -89(2) . . . . ?
O2 C7 C2 C3 177(2) . . . . ?
O2 C7 C2 O1 4(3) . . . . ?
O2 Cu1 N1 C9 173.2(15) . . . . ?
O2 Cu1 N1 C8 2(2) . . . . ?
O3 Cu1 N1 C9 -6.4(16) . . . . ?
O3 Cu1 N1 C8 -178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.726(5)
2 0.274(5)


# start Validation Reply Form

_vrf_SHFSU01_a-auto_sq           
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   1.565
            Additional refinement cycles may be required.
RESPONSE: The weak quality of the data and disordered guest 
affect the refinement stability.
;
_vrf_PLAT080_a-auto_sq           
;
PROBLEM: Maximum Shift/Error ............................       1.57Why ? 
RESPONSE: This is due to disordered guest in the structure.
;
_vrf_PLAT201_a-auto_sq           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
              O2        O11  
RESPONSE:  There are disordered guest and poor crystal and data quality, 
only the isotropic refinment of the structure is possible.
;
_vrf_PLAT213_a-auto_sq           
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        4.8 oblate
RESPONSE: This could be caused by the disorder of guest.
;
_vrf_PLAT341_a-auto_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03969 Ang.  
RESPONSE: Due to weak diffractions and poor crystal data.
;
_vrf_PLAT420_a-auto_sq           
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
D-H Bond Without Acceptor  O12      --H12      .     Please Check 
RESPONSE: Hydrogen atoms are added automatically and 
no suitable hydrogen atom acceptors were found.
;
_vrf_PLAT480_a-auto_sq           
;
PROBLEM: Long H...A H-Bond Reported H44      ..O13      .       3.07 Ang.  
RESPONSE: This may be weak hydrogen bonding.
;
_vrf_PLAT987_a-auto_sq           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: A BASF/TWIN refinement has been done, which might be
caused by the low quality of data.
;

# end Validation Reply Form

