# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_am9_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2060436'
loop_
_audit_author_name
_audit_author_address
'Salvador Blasco'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H34 Cu2 N8 O4), 4(Cl O4)'
_chemical_formula_sum            'C48 H68 Cl4 Cu4 N16 O24'
_chemical_formula_weight         1649.14
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   16.8069(4)
_cell_length_b                   17.5647(4)
_cell_length_c                   20.3780(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6015.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.8838.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84290
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.000
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                12595
_reflns_number_total             22522
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         22522
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.014
_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)+(0.0483P)²+10.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(3)
 0.53(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 N2(H2), N3(H3), N4(H4), N6(H6), N7(H7), N8(H8), N10(H10), N11(H11), N12(H12A),
  N14(H14), N15(H15A), N16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C12(H12), C15(H15), C24(H24), C27(H27), C36(H36), C39(H39), C49(H49)
;
_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
Cu1 Cu 0.04272(8) 1.32492(6) 0.74237(5) 0.0136(3) Uani 1 1 d . . . . .
Cu2 Cu 0.04776(8) 1.07449(6) 0.43696(6) 0.0138(3) Uani 1 1 d . . . . .
Cu3 Cu 0.04507(8) 0.82467(6) 0.74709(5) 0.0146(3) Uani 1 1 d . . . . .
Cu4 Cu 0.03984(8) 0.57533(6) 0.43583(5) 0.0133(3) Uani 1 1 d . . . . .
O1 O 0.0294(5) 0.9339(4) 0.7492(5) 0.0230(19) Uani 1 1 d . . . . .
O2 O 0.1112(5) 0.9587(4) 0.8354(4) 0.0337(18) Uani 1 1 d . . . . .
O3 O 0.0198(5) 0.4333(4) 0.7416(5) 0.0218(17) Uani 1 1 d . . . . .
O4 O 0.0782(6) 0.4548(4) 0.8394(4) 0.045(2) Uani 1 1 d . . . . .
O5 O 0.0170(5) 0.6849(4) 0.4347(5) 0.0216(16) Uani 1 1 d . . . . .
O6 O 0.0781(5) 0.7045(4) 0.3390(4) 0.0314(18) Uani 1 1 d . . . . .
O7 O 0.0295(5) 0.1842(4) 0.4370(6) 0.0242(18) Uani 1 1 d . . . . .
O8 O 0.0981(6) 0.2058(4) 0.3452(4) 0.052(3) Uani 1 1 d . . . . .
N1 N 0.0490(5) 1.2161(5) 0.7569(5) 0.0124(18) Uani 1 1 d . U . . .
N2 N 0.1492(6) 1.3217(4) 0.7919(6) 0.017(2) Uani 1 1 d . . . . .
H2 H 0.146153 1.359159 0.828809 0.020 Uiso 1 1 d R . . . .
N3 N 0.1209(6) 1.3267(5) 0.6518(5) 0.0210(19) Uani 1 1 d . . . . .
H3 H 0.120869 1.378596 0.631509 0.025 Uiso 1 1 d R . . . .
N4 N -0.0437(5) 1.2901(5) 0.6765(5) 0.017(2) Uani 1 1 d . . . . .
H4 H -0.089717 1.326185 0.678693 0.020 Uiso 1 1 d R . . . .
N5 N 0.0411(5) 0.7162(5) 0.7629(5) 0.0136(19) Uani 1 1 d . . . . .
N6 N 0.1532(6) 0.8124(5) 0.7936(6) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.158227 0.853110 0.827634 0.022 Uiso 1 1 d R . . . .
N7 N 0.1188(7) 0.8184(6) 0.6547(6) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.127586 0.870329 0.635992 0.030 Uiso 1 1 d R . . . .
N8 N -0.0477(5) 0.7980(5) 0.6850(5) 0.0171(19) Uani 1 1 d . . . . .
H8 H -0.091116 0.836414 0.690613 0.020 Uiso 1 1 d R . . . .
N9 N 0.0425(5) 0.9661(5) 0.4178(5) 0.0135(19) Uani 1 1 d . U . . .
N10 N 0.1543(6) 1.0650(5) 0.3853(5) 0.0150(18) Uani 1 1 d . . . . .
H10 H 0.158291 1.106726 0.352075 0.018 Uiso 1 1 d R . . . .
N11 N 0.1235(6) 1.0653(5) 0.5236(5) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.133868 1.116593 0.543109 0.028 Uiso 1 1 d R . . . .
N12 N -0.0421(5) 1.0457(5) 0.5020(6) 0.019(2) Uani 1 1 d . . . . .
H12A H -0.084854 1.085365 0.500030 0.023 Uiso 1 1 d R . . . .
N13 N 0.0462(5) 0.4652(5) 0.4234(5) 0.015(2) Uani 1 1 d . U . . .
N14 N 0.1492(6) 0.5715(4) 0.3878(6) 0.0159(19) Uani 1 1 d . . . . .
H14 H 0.148682 0.607974 0.350178 0.019 Uiso 1 1 d R . . . .
N15 N 0.1135(6) 0.5798(5) 0.5254(5) 0.021(2) Uani 1 1 d . . . . .
H15A H 0.113952 0.632545 0.543776 0.026 Uiso 1 1 d R . . . .
N16 N -0.0495(5) 0.5431(5) 0.5010(6) 0.0171(19) Uani 1 1 d . . . . .
H16 H -0.094913 0.579653 0.497051 0.021 Uiso 1 1 d R . . . .
C1 C 0.0662(7) 0.9771(6) 0.7879(6) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.0606(7) 1.0622(6) 0.7741(6) 0.017(2) Uani 1 1 d . . . . .
C3 C -0.0019(7) 1.0923(5) 0.7375(6) 0.016(2) Uani 1 1 d . . . . .
H3A H -0.040482 1.059797 0.718046 0.019 Uiso 1 1 calc R . . . .
C4 C -0.0066(7) 1.1698(5) 0.7301(6) 0.014(2) Uani 1 1 d . . . . .
C5 C -0.0710(6) 1.2137(6) 0.6967(6) 0.016(2) Uani 1 1 d . . . . .
H5A H -0.089104 1.185277 0.657544 0.020 Uiso 1 1 calc R . . . .
H5B H -0.116816 1.219017 0.726865 0.020 Uiso 1 1 calc R . . . .
C6 C -0.0084(7) 1.2930(6) 0.6098(6) 0.023(2) Uani 1 1 d . . . . .
H6A H -0.015296 1.344876 0.591699 0.027 Uiso 1 1 calc R . . . .
H6B H -0.037358 1.257150 0.580957 0.027 Uiso 1 1 calc R . . . .
C7 C 0.0810(6) 1.2725(6) 0.6094(6) 0.022(2) Uani 1 1 d . . . . .
H7A H 0.089043 1.220015 0.625801 0.027 Uiso 1 1 calc R . . . .
H7B H 0.102527 1.275742 0.564220 0.027 Uiso 1 1 calc R . . . .
C8 C 0.1988(5) 1.3094(5) 0.6786(5) 0.025(2) Uani 1 1 d . . . . .
H8A H 0.240655 1.326412 0.647683 0.030 Uiso 1 1 calc R . . . .
H8B H 0.204260 1.253722 0.684725 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2088(6) 1.3500(5) 0.7444(6) 0.0237(19) Uani 1 1 d . . . . .
H9A H 0.263005 1.340741 0.761643 0.028 Uiso 1 1 calc R . . . .
H9B H 0.202049 1.405515 0.738270 0.028 Uiso 1 1 calc R . . . .
C10 C 0.1650(7) 1.2470(5) 0.8199(6) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.157714 1.248987 0.868071 0.028 Uiso 1 1 calc R . . . .
H10B H 0.220949 1.232526 0.810968 0.028 Uiso 1 1 calc R . . . .
C11 C 0.1103(7) 1.1880(5) 0.7913(6) 0.014(2) Uani 1 1 d . . . . .
C12 C 0.1166(7) 1.1104(5) 0.8014(6) 0.019(2) Uani 1 1 d . . . . .
H12 H 0.159083 1.090281 0.826868 0.023 Uiso 1 1 calc R . . . .
C13 C 0.0475(7) 0.4755(6) 0.7867(6) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.0441(7) 0.5605(6) 0.7758(6) 0.018(2) Uani 1 1 d . . . . .
C15 C -0.0164(6) 0.5952(5) 0.7397(6) 0.015(2) Uani 1 1 d . . . . .
H15 H -0.056647 0.565727 0.719090 0.018 Uiso 1 1 calc R . . . .
C16 C -0.0161(7) 0.6730(5) 0.7347(7) 0.014(2) Uani 1 1 d . . . . .
C17 C -0.0787(6) 0.7221(5) 0.7020(6) 0.017(2) Uani 1 1 d . . . . .
H17A H -0.097509 0.696494 0.661567 0.020 Uiso 1 1 calc R . . . .
H17B H -0.124753 0.727825 0.731838 0.020 Uiso 1 1 calc R . . . .
C18 C -0.0166(7) 0.8027(7) 0.6171(6) 0.024(2) Uani 1 1 d . . . . .
H18A H -0.018084 0.856397 0.602311 0.029 Uiso 1 1 calc R . . . .
H18B H -0.051271 0.772688 0.587610 0.029 Uiso 1 1 calc R . . . .
C19 C 0.0689(7) 0.7729(7) 0.6120(7) 0.027(3) Uani 1 1 d . . . . .
H19A H 0.070994 0.718784 0.625432 0.033 Uiso 1 1 calc R . . . .
H19B H 0.087890 0.776787 0.566136 0.033 Uiso 1 1 calc R . . . .
C20 C 0.1937(7) 0.7867(8) 0.6792(6) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.236567 0.795114 0.646622 0.053 Uiso 1 1 calc R . . . .
H20B H 0.188054 0.731241 0.686266 0.053 Uiso 1 1 calc R . . . .
C21 C 0.2147(7) 0.8254(7) 0.7429(7) 0.040(3) Uani 1 1 d . . . . .
H21A H 0.266414 0.805651 0.758823 0.048 Uiso 1 1 calc R . . . .
H21B H 0.220556 0.880748 0.735264 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1578(7) 0.7387(6) 0.8259(6) 0.023(2) Uani 1 1 d . . . . .
H22A H 0.145726 0.744850 0.873150 0.028 Uiso 1 1 calc R . . . .
H22B H 0.212591 0.718427 0.821945 0.028 Uiso 1 1 calc R . . . .
C23 C 0.1004(7) 0.6834(6) 0.7960(6) 0.016(2) Uani 1 1 d . . . . .
C24 C 0.1028(7) 0.6052(6) 0.8034(7) 0.021(2) Uani 1 1 d . . . . .
H24 H 0.144845 0.582167 0.827520 0.025 Uiso 1 1 calc R . . . .
C25 C 0.0481(8) 0.7269(5) 0.3900(7) 0.025(3) Uani 1 1 d . . . . .
C26 C 0.0448(7) 0.8111(6) 0.4031(6) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.1032(7) 0.8555(5) 0.3735(6) 0.018(2) Uani 1 1 d . . . . .
H27 H 0.144016 0.832696 0.347913 0.022 Uiso 1 1 calc R . . . .
C28 C 0.1007(7) 0.9349(5) 0.3822(6) 0.015(2) Uani 1 1 d . . . . .
C29 C 0.1581(7) 0.9897(5) 0.3517(6) 0.022(2) Uani 1 1 d . . . . .
H29A H 0.212730 0.969016 0.354966 0.026 Uiso 1 1 calc R . . . .
H29B H 0.145107 0.996115 0.304677 0.026 Uiso 1 1 calc R . . . .
C30 C 0.2183(5) 1.0727(5) 0.4346(6) 0.027(2) Uani 1 1 d . . . . .
H30A H 0.226852 1.127309 0.444203 0.032 Uiso 1 1 calc R . . . .
H30B H 0.268334 1.051898 0.416357 0.032 Uiso 1 1 calc R . . . .
C31 C 0.1982(6) 1.0305(5) 0.4991(5) 0.026(2) Uani 1 1 d . . . . .
H31A H 0.190626 0.975455 0.490813 0.032 Uiso 1 1 calc R . . . .
H31B H 0.241535 1.037024 0.531503 0.032 Uiso 1 1 calc R . . . .
C32 C 0.0763(7) 1.0171(7) 0.5696(6) 0.025(2) Uani 1 1 d . . . . .
H32A H 0.077898 0.963261 0.555330 0.030 Uiso 1 1 calc R . . . .
H32B H 0.098738 1.020448 0.614379 0.030 Uiso 1 1 calc R . . . .
C33 C -0.0069(8) 1.0452(6) 0.5693(7) 0.027(3) Uani 1 1 d . . . . .
H33A H -0.008198 1.097528 0.587412 0.032 Uiso 1 1 calc R . . . .
H33B H -0.039663 1.012423 0.598124 0.032 Uiso 1 1 calc R . . . .
C34 C -0.0761(7) 0.9704(5) 0.4826(6) 0.018(2) Uani 1 1 d . . . . .
H34A H -0.122481 0.978124 0.453350 0.022 Uiso 1 1 calc R . . . .
H34B H -0.094450 0.942671 0.522119 0.022 Uiso 1 1 calc R . . . .
C35 C -0.0139(7) 0.9246(5) 0.4478(7) 0.015(2) Uani 1 1 d . . . . .
C36 C -0.0144(7) 0.8450(6) 0.4421(7) 0.019(2) Uani 1 1 d . . . . .
H36 H -0.053462 0.815048 0.463787 0.023 Uiso 1 1 calc R . . . .
C37 C 0.0645(8) 0.2271(6) 0.3948(6) 0.026(3) Uani 1 1 d . . . . .
C38 C 0.0564(8) 0.3115(6) 0.4079(6) 0.021(2) Uani 1 1 d . . . . .
C39 C 0.1149(7) 0.3585(5) 0.3809(6) 0.019(2) Uani 1 1 d . . . . .
H39 H 0.158234 0.337979 0.356808 0.022 Uiso 1 1 calc R . . . .
C40 C 0.1073(7) 0.4362(6) 0.3907(6) 0.017(2) Uani 1 1 d . . . . .
C41 C 0.1659(6) 0.4932(5) 0.3627(6) 0.018(2) Uani 1 1 d . . . . .
H41A H 0.220692 0.478177 0.374965 0.022 Uiso 1 1 calc R . . . .
H41B H 0.162171 0.493033 0.314227 0.022 Uiso 1 1 calc R . . . .
C42 C 0.2071(6) 0.5975(6) 0.4371(6) 0.032(2) Uani 1 1 d . . . . .
H42A H 0.201827 0.653176 0.443155 0.039 Uiso 1 1 calc R . . . .
H42B H 0.261721 0.586935 0.421277 0.039 Uiso 1 1 calc R . . . .
C43 C 0.1941(6) 0.5571(7) 0.5038(6) 0.041(3) Uani 1 1 d . . . . .
H43A H 0.197561 0.501121 0.498596 0.049 Uiso 1 1 calc R . . . .
H43B H 0.234594 0.573545 0.536133 0.049 Uiso 1 1 calc R . . . .
C45 C 0.0697(7) 0.5278(7) 0.5705(6) 0.024(2) Uani 1 1 d . . . . .
H45A H 0.090496 0.533277 0.615721 0.029 Uiso 1 1 calc R . . . .
H45B H 0.077433 0.474279 0.556549 0.029 Uiso 1 1 calc R . . . .
C46 C -0.0167(8) 0.5475(7) 0.5689(7) 0.028(3) Uani 1 1 d . . . . .
H46A H -0.046378 0.511991 0.597623 0.034 Uiso 1 1 calc R . . . .
H46B H -0.024226 0.599665 0.586171 0.034 Uiso 1 1 calc R . . . .
C47 C -0.0774(6) 0.4656(5) 0.4826(6) 0.017(2) Uani 1 1 d . . . . .
H47A H -0.122705 0.469513 0.451722 0.020 Uiso 1 1 calc R . . . .
H47B H -0.095796 0.438162 0.522271 0.020 Uiso 1 1 calc R . . . .
C48 C -0.0098(7) 0.4224(5) 0.4508(6) 0.013(2) Uani 1 1 d . . . . .
C49 C -0.0058(7) 0.3428(6) 0.4442(7) 0.019(2) Uani 1 1 d . . . . .
H49 H -0.044601 0.311015 0.464179 0.023 Uiso 1 1 calc R . . . .
Cl1 Cl 0.27488(18) 1.07598(14) 0.68070(18) 0.0248(6) Uani 1 1 d . . . . .
O11 O 0.3370(6) 1.0719(5) 0.6345(6) 0.054(3) Uani 1 1 d . . . . .
O12 O 0.2441(5) 1.0053(3) 0.7015(4) 0.056(2) Uani 1 1 d . . . . .
O13 O 0.3012(6) 1.1183(5) 0.7372(5) 0.032(2) Uani 1 1 d . . . . .
O14 O 0.2086(4) 1.1177(3) 0.6491(3) 0.0353(15) Uani 1 1 d . . . . .
Cl2 Cl 0.21508(19) 0.81964(16) 1.00000(18) 0.0268(6) Uani 1 1 d . . . . .
O21 O 0.1854(4) 0.7420(3) 0.9891(4) 0.0416(16) Uani 1 1 d . . . . .
O22 O 0.1981(5) 0.8664(4) 0.9434(5) 0.033(2) Uani 1 1 d . . . . .
O23 O 0.1714(6) 0.8493(5) 1.0542(5) 0.042(2) Uani 1 1 d . . . . .
O24 O 0.2960(4) 0.8188(4) 1.0119(4) 0.0454(17) Uani 1 1 d . . . . .
Cl3 Cl -0.22428(18) 0.67113(14) 0.49706(18) 0.0234(6) Uani 1 1 d . . . . .
O31 O -0.1625(6) 0.6716(5) 0.5450(5) 0.051(3) Uani 1 1 d . . . . .
O32 O -0.1986(5) 0.6256(4) 0.4416(5) 0.0245(16) Uani 1 1 d . . . . .
O33 O -0.2925(5) 0.6400(6) 0.5230(4) 0.083(3) Uani 1 1 d . . . . .
O34 O -0.2381(10) 0.7454(4) 0.4777(5) 0.130(5) Uani 1 1 d . . . . .
Cl4 Cl 0.28698(18) 0.57319(14) 0.68517(17) 0.0221(6) Uani 1 1 d . . . . .
O41 O 0.3060(6) 0.6189(5) 0.7420(5) 0.034(2) Uani 1 1 d . . . . .
O42 O 0.3056(7) 0.4961(4) 0.7002(5) 0.094(4) Uani 1 1 d . . . . .
O43 O 0.3333(6) 0.5967(5) 0.6306(5) 0.044(2) Uani 1 1 d . . . . .
O44 O 0.2061(5) 0.5832(7) 0.6679(5) 0.108(5) Uani 1 1 d . . . . .


_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
Cu1 O3 1.943(7) 1_565 ?
Cu1 N1 1.936(9) . ?
Cu1 N2 2.056(10) . ?
Cu1 N3 2.266(11) . ?
Cu1 N4 2.070(10) . ?
Cu2 O7 1.952(7) 1_565 ?
Cu2 N9 1.946(9) . ?
Cu2 N10 2.084(10) . ?
Cu2 N11 2.182(11) . ?
Cu2 N12 2.072(10) . ?
Cu3 O1 1.936(7) . ?
Cu3 N5 1.934(9) . ?
Cu3 N6 2.061(10) . ?
Cu3 N7 2.257(12) . ?
Cu3 N8 2.062(10) . ?
Cu4 O5 1.963(7) . ?
Cu4 N13 1.953(9) . ?
Cu4 N14 2.084(10) . ?
Cu4 N15 2.207(11) . ?
Cu4 N16 2.083(10) . ?
O1 C1 1.257(15) . ?
O2 C1 1.270(14) . ?
O3 C13 1.270(15) . ?
O4 C13 1.246(14) . ?
O5 C25 1.282(16) . ?
O6 C25 1.219(14) . ?
O7 C37 1.286(16) . ?
O8 C37 1.216(15) . ?
N1 C4 1.354(13) . ?
N1 C11 1.341(14) . ?
N2 H2 0.9999 . ?
N2 C9 1.479(14) . ?
N2 C10 1.456(12) . ?
N3 H3 1.0002 . ?
N3 C7 1.450(15) . ?
N3 C8 1.451(14) . ?
N4 H4 1.0007 . ?
N4 C5 1.477(13) . ?
N4 C6 1.483(16) . ?
N5 C16 1.353(14) . ?
N5 C23 1.334(14) . ?
N6 H6 1.0007 . ?
N6 C21 1.479(15) . ?
N6 C22 1.454(13) . ?
N7 H7 0.9999 . ?
N7 C19 1.449(16) . ?
N7 C20 1.464(15) . ?
N8 H8 1.0006 . ?
N8 C17 1.472(12) . ?
N8 C18 1.482(16) . ?
N9 C28 1.335(14) . ?
N9 C35 1.344(14) . ?
N10 H10 1.0005 . ?
N10 C29 1.490(12) . ?
N10 C30 1.477(14) . ?
N11 H11 1.0002 . ?
N11 C31 1.483(13) . ?
N11 C32 1.492(16) . ?
N12 H12A 1.0013 . ?
N12 C33 1.493(17) . ?
N12 C34 1.496(12) . ?
N13 C40 1.326(14) . ?
N13 C48 1.328(13) . ?
N14 H14 1.0004 . ?
N14 C41 1.493(12) . ?
N14 C42 1.471(15) . ?
N15 H15A 0.9998 . ?
N15 C43 1.480(14) . ?
N15 C45 1.489(15) . ?
N16 H16 0.9999 . ?
N16 C46 1.491(17) . ?
N16 C47 1.488(12) . ?
C1 C2 1.525(14) . ?
C2 C3 1.391(15) . ?
C2 C12 1.383(15) . ?
C3 H3A 0.9500 . ?
C3 C4 1.373(13) . ?
C4 C5 1.493(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.545(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.503(14) . ?
C11 C12 1.383(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.510(14) . ?
C14 C15 1.395(15) . ?
C14 C24 1.381(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(12) . ?
C16 C17 1.516(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.507(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.499(15) . ?
C23 C24 1.383(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.504(13) . ?
C26 C27 1.392(15) . ?
C26 C36 1.407(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(12) . ?
C28 C29 1.497(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.545(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.483(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.498(16) . ?
C35 C36 1.402(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.511(14) . ?
C38 C39 1.397(16) . ?
C38 C49 1.394(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(13) . ?
C40 C41 1.516(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.548(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.494(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(16) . ?
C48 C49 1.407(12) . ?
C49 H49 0.9500 . ?
Cl1 O11 1.408(10) . ?
Cl1 O12 1.411(6) . ?
Cl1 O13 1.441(10) . ?
Cl1 O14 1.482(7) . ?
Cl2 O21 1.470(7) . ?
Cl2 O22 1.444(9) . ?
Cl2 O23 1.424(10) . ?
Cl2 O24 1.382(7) . ?
Cl3 O31 1.426(11) . ?
Cl3 O32 1.450(9) . ?
Cl3 O33 1.376(9) . ?
Cl3 O34 1.383(7) . ?
Cl4 O41 1.445(9) . ?
Cl4 O42 1.423(8) . ?
Cl4 O43 1.419(10) . ?
Cl4 O44 1.415(9) . ?

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
O3 Cu1 N2 101.8(3) 1_565 . ?
O3 Cu1 N3 95.4(4) 1_565 . ?
O3 Cu1 N4 98.3(4) 1_565 . ?
N1 Cu1 O3 168.3(4) . 1_565 ?
N1 Cu1 N2 81.4(4) . . ?
N1 Cu1 N3 96.1(4) . . ?
N1 Cu1 N4 81.2(4) . . ?
N2 Cu1 N3 84.0(5) . . ?
N2 Cu1 N4 157.1(4) . . ?
N4 Cu1 N3 83.2(4) . . ?
O7 Cu2 N10 102.4(4) 1_565 . ?
O7 Cu2 N11 99.5(4) 1_565 . ?
O7 Cu2 N12 97.2(4) 1_565 . ?
N9 Cu2 O7 163.6(4) . 1_565 ?
N9 Cu2 N10 81.9(3) . . ?
N9 Cu2 N11 96.7(4) . . ?
N9 Cu2 N12 81.8(4) . . ?
N10 Cu2 N11 84.3(4) . . ?
N12 Cu2 N10 158.4(4) . . ?
N12 Cu2 N11 83.7(4) . . ?
O1 Cu3 N6 102.3(3) . . ?
O1 Cu3 N7 98.1(4) . . ?
O1 Cu3 N8 97.8(4) . . ?
N5 Cu3 O1 165.4(4) . . ?
N5 Cu3 N6 81.4(4) . . ?
N5 Cu3 N7 96.3(4) . . ?
N5 Cu3 N8 81.5(4) . . ?
N6 Cu3 N7 83.9(5) . . ?
N6 Cu3 N8 157.7(4) . . ?
N8 Cu3 N7 83.8(4) . . ?
O5 Cu4 N14 101.5(4) . . ?
O5 Cu4 N15 94.9(4) . . ?
O5 Cu4 N16 97.7(4) . . ?
N13 Cu4 O5 168.5(4) . . ?
N13 Cu4 N14 81.9(4) . . ?
N13 Cu4 N15 96.4(4) . . ?
N13 Cu4 N16 81.6(4) . . ?
N14 Cu4 N15 84.0(4) . . ?
N16 Cu4 N14 157.9(4) . . ?
N16 Cu4 N15 83.5(4) . . ?
C1 O1 Cu3 123.0(8) . . ?
C13 O3 Cu1 119.6(8) . 1_545 ?
C25 O5 Cu4 119.5(8) . . ?
C37 O7 Cu2 120.4(8) . 1_545 ?
C4 N1 Cu1 119.6(7) . . ?
C11 N1 Cu1 119.1(7) . . ?
C11 N1 C4 121.3(9) . . ?
Cu1 N2 H2 107.9 . . ?
C9 N2 Cu1 105.0(7) . . ?
C9 N2 H2 107.8 . . ?
C10 N2 Cu1 112.1(7) . . ?
C10 N2 H2 108.0 . . ?
C10 N2 C9 115.8(9) . . ?
Cu1 N3 H3 110.4 . . ?
C7 N3 Cu1 102.0(7) . . ?
C7 N3 H3 110.6 . . ?
C7 N3 C8 120.2(9) . . ?
C8 N3 Cu1 102.3(7) . . ?
C8 N3 H3 110.3 . . ?
Cu1 N4 H4 109.1 . . ?
C5 N4 Cu1 107.8(7) . . ?
C5 N4 H4 108.8 . . ?
C5 N4 C6 114.2(9) . . ?
C6 N4 Cu1 107.7(7) . . ?
C6 N4 H4 109.2 . . ?
C16 N5 Cu3 120.5(7) . . ?
C23 N5 Cu3 118.9(7) . . ?
C23 N5 C16 120.2(9) . . ?
Cu3 N6 H6 108.5 . . ?
C21 N6 Cu3 106.2(8) . . ?
C21 N6 H6 108.4 . . ?
C22 N6 Cu3 110.4(7) . . ?
C22 N6 H6 108.5 . . ?
C22 N6 C21 114.6(9) . . ?
Cu3 N7 H7 110.8 . . ?
C19 N7 Cu3 102.1(8) . . ?
C19 N7 H7 111.0 . . ?
C19 N7 C20 119.6(10) . . ?
C20 N7 Cu3 102.0(8) . . ?
C20 N7 H7 110.5 . . ?
Cu3 N8 H8 109.1 . . ?
C17 N8 Cu3 109.2(7) . . ?
C17 N8 H8 109.0 . . ?
C17 N8 C18 113.3(10) . . ?
C18 N8 Cu3 107.0(7) . . ?
C18 N8 H8 109.0 . . ?
C28 N9 Cu2 118.5(7) . . ?
C28 N9 C35 122.8(9) . . ?
C35 N9 Cu2 118.1(7) . . ?
Cu2 N10 H10 109.9 . . ?
C29 N10 Cu2 109.8(7) . . ?
C29 N10 H10 109.7 . . ?
C30 N10 Cu2 105.9(7) . . ?
C30 N10 H10 110.2 . . ?
C30 N10 C29 111.3(8) . . ?
Cu2 N11 H11 110.9 . . ?
C31 N11 Cu2 104.6(7) . . ?
C31 N11 H11 110.9 . . ?
C31 N11 C32 115.3(9) . . ?
C32 N11 Cu2 103.9(7) . . ?
C32 N11 H11 110.7 . . ?
Cu2 N12 H12A 109.1 . . ?
C33 N12 Cu2 107.5(7) . . ?
C33 N12 H12A 109.0 . . ?
C33 N12 C34 112.9(10) . . ?
C34 N12 Cu2 109.0(7) . . ?
C34 N12 H12A 109.3 . . ?
C40 N13 Cu4 119.2(7) . . ?
C40 N13 C48 122.8(9) . . ?
C48 N13 Cu4 117.9(8) . . ?
Cu4 N14 H14 109.3 . . ?
C41 N14 Cu4 110.9(6) . . ?
C41 N14 H14 109.2 . . ?
C42 N14 Cu4 104.7(7) . . ?
C42 N14 H14 109.3 . . ?
C42 N14 C41 113.3(8) . . ?
Cu4 N15 H15A 110.3 . . ?
C43 N15 Cu4 104.9(7) . . ?
C43 N15 H15A 110.7 . . ?
C43 N15 C45 118.0(10) . . ?
C45 N15 Cu4 102.3(7) . . ?
C45 N15 H15A 110.0 . . ?
Cu4 N16 H16 109.0 . . ?
C46 N16 Cu4 108.1(7) . . ?
C46 N16 H16 108.9 . . ?
C47 N16 Cu4 108.4(7) . . ?
C47 N16 H16 109.0 . . ?
C47 N16 C46 113.4(10) . . ?
O1 C1 O2 128.2(10) . . ?
O1 C1 C2 116.4(11) . . ?
O2 C1 C2 115.3(10) . . ?
C3 C2 C1 121.2(10) . . ?
C12 C2 C1 118.9(10) . . ?
C12 C2 C3 119.9(10) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 C2 118.5(11) . . ?
C4 C3 H3A 120.7 . . ?
N1 C4 C3 120.9(11) . . ?
N1 C4 C5 111.9(9) . . ?
C3 C4 C5 127.1(11) . . ?
N4 C5 C4 111.8(9) . . ?
N4 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
N4 C6 C7 112.7(10) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N3 C7 C6 107.0(10) . . ?
N3 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
N3 C8 H8A 109.8 . . ?
N3 C8 H8B 109.8 . . ?
N3 C8 C9 109.4(8) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
N2 C9 C8 110.1(8) . . ?
N2 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
N2 C10 C11 111.0(9) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N1 C11 C10 114.7(9) . . ?
N1 C11 C12 120.1(10) . . ?
C12 C11 C10 125.1(10) . . ?
C2 C12 H12 120.3 . . ?
C11 C12 C2 119.4(10) . . ?
C11 C12 H12 120.3 . . ?
O3 C13 C14 117.2(11) . . ?
O4 C13 O3 127.3(10) . . ?
O4 C13 C14 115.6(10) . . ?
C15 C14 C13 122.5(10) . . ?
C24 C14 C13 118.3(10) . . ?
C24 C14 C15 119.2(10) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(11) . . ?
C16 C15 H15 120.9 . . ?
N5 C16 C15 122.1(11) . . ?
N5 C16 C17 111.1(8) . . ?
C15 C16 C17 126.7(11) . . ?
N8 C17 C16 111.9(9) . . ?
N8 C17 H17A 109.2 . . ?
N8 C17 H17B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N8 C18 H18A 109.2 . . ?
N8 C18 H18B 109.2 . . ?
N8 C18 C19 112.0(10) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
N7 C19 C18 108.3(10) . . ?
N7 C19 H19A 110.0 . . ?
N7 C19 H19B 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
N7 C20 H20A 109.9 . . ?
N7 C20 H20B 109.9 . . ?
N7 C20 C21 108.9(10) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
N6 C21 C20 111.6(10) . . ?
N6 C21 H21A 109.3 . . ?
N6 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N6 C22 H22A 109.4 . . ?
N6 C22 H22B 109.4 . . ?
N6 C22 C23 111.0(10) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N5 C23 C22 114.0(9) . . ?
N5 C23 C24 120.4(10) . . ?
C24 C23 C22 125.5(10) . . ?
C14 C24 C23 119.9(10) . . ?
C14 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O5 C25 C26 115.1(11) . . ?
O6 C25 O5 126.0(10) . . ?
O6 C25 C26 118.9(11) . . ?
C27 C26 C25 116.7(11) . . ?
C27 C26 C36 120.5(9) . . ?
C36 C26 C25 122.9(11) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(10) . . ?
C28 C27 H27 120.7 . . ?
N9 C28 C27 119.9(10) . . ?
N9 C28 C29 115.6(9) . . ?
C27 C28 C29 124.5(10) . . ?
N10 C29 C28 110.7(9) . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N10 C30 H30A 109.2 . . ?
N10 C30 H30B 109.2 . . ?
N10 C30 C31 112.1(8) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
N11 C31 C30 105.9(8) . . ?
N11 C31 H31A 110.6 . . ?
N11 C31 H31B 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
N11 C32 H32A 110.1 . . ?
N11 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 N11 108.1(10) . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
N12 C33 H33A 109.2 . . ?
N12 C33 H33B 109.2 . . ?
C32 C33 N12 112.2(11) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N12 C34 H34A 109.8 . . ?
N12 C34 H34B 109.8 . . ?
N12 C34 C35 109.5(9) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N9 C35 C34 114.6(8) . . ?
N9 C35 C36 120.5(11) . . ?
C36 C35 C34 124.7(11) . . ?
C26 C36 H36 121.2 . . ?
C35 C36 C26 117.7(11) . . ?
C35 C36 H36 121.2 . . ?
O7 C37 C38 114.5(12) . . ?
O8 C37 O7 125.9(10) . . ?
O8 C37 C38 119.4(11) . . ?
C39 C38 C37 116.5(11) . . ?
C49 C38 C37 123.3(11) . . ?
C49 C38 C39 120.2(9) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 C38 117.5(10) . . ?
C40 C39 H39 121.3 . . ?
N13 C40 C39 121.5(10) . . ?
N13 C40 C41 116.0(9) . . ?
C39 C40 C41 122.5(10) . . ?
N14 C41 C40 110.9(9) . . ?
N14 C41 H41A 109.5 . . ?
N14 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
N14 C42 H42A 109.4 . . ?
N14 C42 H42B 109.4 . . ?
N14 C42 C43 111.3(9) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N15 C43 C42 105.5(9) . . ?
N15 C43 H43A 110.6 . . ?
N15 C43 H43B 110.6 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
N15 C45 H45A 109.9 . . ?
N15 C45 H45B 109.9 . . ?
N15 C45 C46 108.9(10) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N16 C46 C45 111.6(11) . . ?
N16 C46 H46A 109.3 . . ?
N16 C46 H46B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
N16 C47 H47A 109.8 . . ?
N16 C47 H47B 109.8 . . ?
N16 C47 C48 109.2(9) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
N13 C48 C47 115.4(8) . . ?
N13 C48 C49 119.3(11) . . ?
C49 C48 C47 125.1(11) . . ?
C38 C49 C48 118.6(11) . . ?
C38 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
O11 Cl1 O12 115.4(5) . . ?
O11 Cl1 O13 109.4(6) . . ?
O11 Cl1 O14 107.0(6) . . ?
O12 Cl1 O13 109.1(5) . . ?
O12 Cl1 O14 106.9(5) . . ?
O13 Cl1 O14 108.8(5) . . ?
O22 Cl2 O21 109.9(5) . . ?
O23 Cl2 O21 106.3(5) . . ?
O23 Cl2 O22 108.0(5) . . ?
O24 Cl2 O21 110.6(4) . . ?
O24 Cl2 O22 109.9(5) . . ?
O24 Cl2 O23 112.0(6) . . ?
O31 Cl3 O32 108.7(5) . . ?
O33 Cl3 O31 110.2(6) . . ?
O33 Cl3 O32 109.1(5) . . ?
O33 Cl3 O34 110.2(8) . . ?
O34 Cl3 O31 108.2(8) . . ?
O34 Cl3 O32 110.4(5) . . ?
O42 Cl4 O41 107.8(6) . . ?
O43 Cl4 O41 110.2(6) . . ?
O43 Cl4 O42 109.0(6) . . ?
O44 Cl4 O41 110.1(6) . . ?
O44 Cl4 O42 112.6(7) . . ?
O44 Cl4 O43 107.2(7) . . ?

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
Cu1 O3 C13 O4 -13.0(18) 1_545 . . . ?
Cu1 O3 C13 C14 166.4(8) 1_545 . . . ?
Cu1 N1 C4 C3 177.5(10) . . . . ?
Cu1 N1 C4 C5 -5.2(14) . . . . ?
Cu1 N1 C11 C10 4.7(14) . . . . ?
Cu1 N1 C11 C12 -179.0(9) . . . . ?
Cu1 N2 C9 C8 -48.3(8) . . . . ?
Cu1 N2 C10 C11 14.1(12) . . . . ?
Cu1 N3 C7 C6 48.0(10) . . . . ?
Cu1 N3 C8 C9 -39.0(8) . . . . ?
Cu1 N4 C5 C4 -30.1(11) . . . . ?
Cu1 N4 C6 C7 34.2(11) . . . . ?
Cu2 O7 C37 O8 14.8(19) 1_545 . . . ?
Cu2 O7 C37 C38 -169.8(8) 1_545 . . . ?
Cu2 N9 C28 C27 173.2(9) . . . . ?
Cu2 N9 C28 C29 -9.2(14) . . . . ?
Cu2 N9 C35 C34 11.4(14) . . . . ?
Cu2 N9 C35 C36 -172.2(10) . . . . ?
Cu2 N10 C29 C28 -19.3(11) . . . . ?
Cu2 N10 C30 C31 40.1(8) . . . . ?
Cu2 N11 C31 C30 44.4(8) . . . . ?
Cu2 N11 C32 C33 -45.0(10) . . . . ?
Cu2 N12 C33 C32 -35.6(11) . . . . ?
Cu2 N12 C34 C35 27.7(11) . . . . ?
Cu3 O1 C1 O2 -8.5(19) . . . . ?
Cu3 O1 C1 C2 167.6(8) . . . . ?
Cu3 N5 C16 C15 173.6(9) . . . . ?
Cu3 N5 C16 C17 -9.4(13) . . . . ?
Cu3 N5 C23 C22 8.8(14) . . . . ?
Cu3 N5 C23 C24 -174.5(10) . . . . ?
Cu3 N6 C21 C20 -42.5(11) . . . . ?
Cu3 N6 C22 C23 21.9(12) . . . . ?
Cu3 N7 C19 C18 45.2(10) . . . . ?
Cu3 N7 C20 C21 -42.8(10) . . . . ?
Cu3 N8 C17 C16 -25.8(11) . . . . ?
Cu3 N8 C18 C19 37.9(11) . . . . ?
Cu4 O5 C25 O6 16.3(17) . . . . ?
Cu4 O5 C25 C26 -164.8(8) . . . . ?
Cu4 N13 C40 C39 179.6(9) . . . . ?
Cu4 N13 C40 C41 -2.8(15) . . . . ?
Cu4 N13 C48 C47 6.3(14) . . . . ?
Cu4 N13 C48 C49 -178.4(9) . . . . ?
Cu4 N14 C41 C40 -11.4(11) . . . . ?
Cu4 N14 C42 C43 47.1(10) . . . . ?
Cu4 N15 C43 C42 41.3(9) . . . . ?
Cu4 N15 C45 C46 -47.5(10) . . . . ?
Cu4 N16 C46 C45 -33.3(11) . . . . ?
Cu4 N16 C47 C48 29.1(11) . . . . ?
O1 C1 C2 C3 22.1(17) . . . . ?
O1 C1 C2 C12 -161.1(11) . . . . ?
O2 C1 C2 C3 -161.2(11) . . . . ?
O2 C1 C2 C12 15.5(16) . . . . ?
O3 C13 C14 C15 31.6(17) . . . . ?
O3 C13 C14 C24 -149.2(12) . . . . ?
O4 C13 C14 C15 -149.0(12) . . . . ?
O4 C13 C14 C24 30.2(17) . . . . ?
O5 C25 C26 C27 153.9(11) . . . . ?
O5 C25 C26 C36 -27.2(17) . . . . ?
O6 C25 C26 C27 -27.1(17) . . . . ?
O6 C25 C26 C36 151.8(12) . . . . ?
O7 C37 C38 C39 156.5(12) . . . . ?
O7 C37 C38 C49 -23.9(18) . . . . ?
O8 C37 C38 C39 -27.8(18) . . . . ?
O8 C37 C38 C49 151.8(13) . . . . ?
N1 C4 C5 N4 24.0(14) . . . . ?
N1 C11 C12 C2 1.9(18) . . . . ?
N2 C10 C11 N1 -12.5(15) . . . . ?
N2 C10 C11 C12 171.5(11) . . . . ?
N3 C8 C9 N2 62.6(10) . . . . ?
N4 C6 C7 N3 -59.2(12) . . . . ?
N5 C16 C17 N8 23.4(14) . . . . ?
N5 C23 C24 C14 1(2) . . . . ?
N6 C22 C23 N5 -20.5(15) . . . . ?
N6 C22 C23 C24 163.0(12) . . . . ?
N7 C20 C21 N6 61.2(13) . . . . ?
N8 C18 C19 N7 -59.8(13) . . . . ?
N9 C28 C29 N10 19.1(15) . . . . ?
N9 C35 C36 C26 -1.2(19) . . . . ?
N10 C30 C31 N11 -59.5(10) . . . . ?
N11 C32 C33 N12 56.4(12) . . . . ?
N12 C34 C35 N9 -26.2(15) . . . . ?
N12 C34 C35 C36 157.6(13) . . . . ?
N13 C40 C41 N14 9.6(15) . . . . ?
N13 C48 C49 C38 -1.3(19) . . . . ?
N14 C42 C43 N15 -62.4(12) . . . . ?
N15 C45 C46 N16 57.1(13) . . . . ?
N16 C47 C48 N13 -24.3(15) . . . . ?
N16 C47 C48 C49 160.8(12) . . . . ?
C1 C2 C3 C4 176.0(11) . . . . ?
C1 C2 C12 C11 -177.5(11) . . . . ?
C2 C3 C4 N1 1.1(19) . . . . ?
C2 C3 C4 C5 -175.8(12) . . . . ?
C3 C2 C12 C11 -0.7(18) . . . . ?
C3 C4 C5 N4 -158.9(13) . . . . ?
C4 N1 C11 C10 -177.8(11) . . . . ?
C4 N1 C11 C12 -1.6(18) . . . . ?
C5 N4 C6 C7 -85.4(11) . . . . ?
C6 N4 C5 C4 89.5(12) . . . . ?
C7 N3 C8 C9 -151.0(10) . . . . ?
C8 N3 C7 C6 160.1(9) . . . . ?
C9 N2 C10 C11 -106.3(11) . . . . ?
C10 N2 C9 C8 75.9(11) . . . . ?
C10 C11 C12 C2 177.7(11) . . . . ?
C11 N1 C4 C3 0.1(18) . . . . ?
C11 N1 C4 C5 177.4(11) . . . . ?
C12 C2 C3 C4 -0.7(18) . . . . ?
C13 C14 C15 C16 177.4(12) . . . . ?
C13 C14 C24 C23 -178.1(11) . . . . ?
C14 C15 C16 N5 0.8(18) . . . . ?
C14 C15 C16 C17 -175.7(12) . . . . ?
C15 C14 C24 C23 1.1(19) . . . . ?
C15 C16 C17 N8 -159.8(12) . . . . ?
C16 N5 C23 C22 -178.5(11) . . . . ?
C16 N5 C23 C24 -1.8(18) . . . . ?
C17 N8 C18 C19 -82.6(12) . . . . ?
C18 N8 C17 C16 93.4(12) . . . . ?
C19 N7 C20 C21 -154.3(11) . . . . ?
C20 N7 C19 C18 156.6(11) . . . . ?
C21 N6 C22 C23 -98.0(12) . . . . ?
C22 N6 C21 C20 79.7(13) . . . . ?
C22 C23 C24 C14 177.1(12) . . . . ?
C23 N5 C16 C15 1.0(18) . . . . ?
C23 N5 C16 C17 178.0(11) . . . . ?
C24 C14 C15 C16 -1.8(18) . . . . ?
C25 C26 C27 C28 177.5(11) . . . . ?
C25 C26 C36 C35 -176.5(12) . . . . ?
C26 C27 C28 N9 -0.7(18) . . . . ?
C26 C27 C28 C29 -178.1(11) . . . . ?
C27 C26 C36 C35 2.3(18) . . . . ?
C27 C28 C29 N10 -163.5(11) . . . . ?
C28 N9 C35 C34 -177.2(11) . . . . ?
C28 N9 C35 C36 -0.9(18) . . . . ?
C29 N10 C30 C31 -79.2(11) . . . . ?
C30 N10 C29 C28 97.7(11) . . . . ?
C31 N11 C32 C33 -158.9(10) . . . . ?
C32 N11 C31 C30 157.9(9) . . . . ?
C33 N12 C34 C35 -91.7(12) . . . . ?
C34 N12 C33 C32 84.6(12) . . . . ?
C34 C35 C36 C26 174.7(12) . . . . ?
C35 N9 C28 C27 1.9(18) . . . . ?
C35 N9 C28 C29 179.5(11) . . . . ?
C36 C26 C27 C28 -1.3(18) . . . . ?
C37 C38 C39 C40 178.2(11) . . . . ?
C37 C38 C49 C48 -177.0(12) . . . . ?
C38 C39 C40 N13 -1.2(19) . . . . ?
C38 C39 C40 C41 -178.6(11) . . . . ?
C39 C38 C49 C48 2.5(18) . . . . ?
C39 C40 C41 N14 -172.8(11) . . . . ?
C40 N13 C48 C47 -176.5(12) . . . . ?
C40 N13 C48 C49 -1.2(19) . . . . ?
C41 N14 C42 C43 -73.8(12) . . . . ?
C42 N14 C41 C40 106.0(11) . . . . ?
C43 N15 C45 C46 -162.0(10) . . . . ?
C45 N15 C43 C42 154.3(10) . . . . ?
C46 N16 C47 C48 -91.0(12) . . . . ?
C47 N16 C46 C45 86.9(12) . . . . ?
C47 C48 C49 C38 173.5(12) . . . . ?
C48 N13 C40 C39 2.5(19) . . . . ?
C48 N13 C40 C41 -179.9(11) . . . . ?
C49 C38 C39 C40 -1.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(3)
2 0.53(3)

_vrf_PLAT341_am9_0m_pl           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01539 Ang.  
RESPONSE: This parameter does not afect the validity of the results.
;
_vrf_PLAT780_am9_0m_pl           
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: The structure is an infinite coordination polymer and therefore
 this is a false alert.
;
