# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_211015c
_database_code_depnum_ccdc_archive 'CCDC 2221146'
loop_
_audit_author_name
_audit_author_address
DDA
;Bei Jing institution of technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H10 N10'
_chemical_formula_weight         210.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.7917(7)
_cell_length_b                   10.5981(9)
_cell_length_c                   20.3073(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1676.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2455
_cell_measurement_theta_min      3.226
_cell_measurement_theta_max      25.584

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7797
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1478
_reflns_number_gt                1185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0784P)²+1.9097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1478
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2350(3) 0.7154(2) 0.35114(13) 0.0345(7) Uani 1 1 d . . .
N2 N 0.2441(4) 0.6614(2) 0.28860(13) 0.0355(7) Uani 1 1 d . . .
N3 N 0.1104(3) 0.8403(2) 0.28225(11) 0.0279(6) Uani 1 1 d . . .
N4 N 0.1532(4) 0.7295(3) 0.18332(13) 0.0408(8) Uani 1 1 d . . .
H4A H 0.1966 0.6656 0.1632 0.049 Uiso 1 1 calc R . .
H4B H 0.1000 0.7869 0.1614 0.049 Uiso 1 1 calc R . .
N5 N 0.0250(4) 0.9410(2) 0.25365(13) 0.0376(7) Uani 1 1 d . . .
H5A H -0.0081 1.0034 0.2775 0.045 Uiso 1 1 calc R . .
H5B H 0.0050 0.9411 0.2120 0.045 Uiso 1 1 calc R . .
N6 N -0.0619(3) 0.9098(2) 0.41966(12) 0.0299(6) Uani 1 1 d . . .
N7 N -0.1817(3) 0.9771(2) 0.38373(12) 0.0326(7) Uani 1 1 d . . .
N8 N -0.2937(3) 0.9070(2) 0.47894(12) 0.0320(7) Uani 1 1 d . . .
N9 N -0.4716(4) 1.0151(4) 0.40504(14) 0.0552(10) Uani 1 1 d . . .
H9A H -0.4860 1.0506 0.3673 0.066 Uiso 1 1 calc R . .
H9B H -0.5565 1.0084 0.4319 0.066 Uiso 1 1 calc R . .
N10 N -0.0485(4) 0.8079(3) 0.52285(13) 0.0423(8) Uani 1 1 d . . .
H10A H 0.0584 0.7897 0.5184 0.051 Uiso 1 1 calc R . .
H10B H -0.1026 0.7857 0.5579 0.051 Uiso 1 1 calc R . .
C1 C 0.1682(4) 0.7394(3) 0.24836(16) 0.0298(7) Uani 1 1 d . . .
C2 C 0.1543(4) 0.8212(3) 0.34565(14) 0.0275(7) Uani 1 1 d . . .
C3 C 0.1162(4) 0.9096(3) 0.39973(15) 0.0308(7) Uani 1 1 d . . .
H3A H 0.1866 0.8878 0.4374 0.037 Uiso 1 1 calc R . .
H3B H 0.1478 0.9942 0.3860 0.037 Uiso 1 1 calc R . .
C4 C -0.3161(4) 0.9701(3) 0.42204(15) 0.0332(8) Uani 1 1 d . . .
C5 C -0.1308(4) 0.8710(3) 0.47523(14) 0.0280(7) 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
N1 C2 1.290(4) . ?
N1 N2 1.395(4) . ?
N2 C1 1.304(4) . ?
N3 C2 1.348(4) . ?
N3 C1 1.349(4) . ?
N3 N5 1.385(3) . ?
N4 C1 1.330(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C5 1.316(4) . ?
N6 N7 1.383(3) . ?
N6 C3 1.446(4) . ?
N7 C4 1.307(4) . ?
N8 C5 1.328(4) . ?
N8 C4 1.346(4) . ?
N9 C4 1.348(4) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C5 1.339(4) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
C2 C3 1.474(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
C2 N1 N2 107.6(2) . . ?
C1 N2 N1 106.7(2) . . ?
C2 N3 C1 106.5(2) . . ?
C2 N3 N5 129.7(2) . . ?
C1 N3 N5 123.9(3) . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N3 N5 H5A 120.0 . . ?
N3 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C5 N6 N7 109.8(2) . . ?
C5 N6 C3 129.2(3) . . ?
N7 N6 C3 120.1(2) . . ?
C4 N7 N6 101.4(2) . . ?
C5 N8 C4 102.6(2) . . ?
C4 N9 H9A 120.0 . . ?
C4 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C5 N10 H10A 120.0 . . ?
C5 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
N2 C1 N4 127.7(3) . . ?
N2 C1 N3 109.5(3) . . ?
N4 C1 N3 122.7(3) . . ?
N1 C2 N3 109.7(3) . . ?
N1 C2 C3 125.9(3) . . ?
N3 C2 C3 124.4(3) . . ?
N6 C3 C2 113.8(3) . . ?
N6 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N6 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N7 C4 N8 115.8(3) . . ?
N7 C4 N9 123.2(3) . . ?
N8 C4 N9 120.8(3) . . ?
N6 C5 N8 110.4(3) . . ?
N6 C5 N10 125.5(3) . . ?
N8 C5 N10 124.1(3) . . ?

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
C2 N1 N2 C1 0.5(3) . . . . ?
C5 N6 N7 C4 -1.0(3) . . . . ?
C3 N6 N7 C4 -170.6(3) . . . . ?
N1 N2 C1 N4 176.7(3) . . . . ?
N1 N2 C1 N3 -0.3(3) . . . . ?
C2 N3 C1 N2 0.0(3) . . . . ?
N5 N3 C1 N2 179.5(3) . . . . ?
C2 N3 C1 N4 -177.1(3) . . . . ?
N5 N3 C1 N4 2.3(5) . . . . ?
N2 N1 C2 N3 -0.4(3) . . . . ?
N2 N1 C2 C3 -179.8(3) . . . . ?
C1 N3 C2 N1 0.3(3) . . . . ?
N5 N3 C2 N1 -179.1(3) . . . . ?
C1 N3 C2 C3 179.6(3) . . . . ?
N5 N3 C2 C3 0.3(5) . . . . ?
C5 N6 C3 C2 112.1(3) . . . . ?
N7 N6 C3 C2 -80.5(4) . . . . ?
N1 C2 C3 N6 -106.4(3) . . . . ?
N3 C2 C3 N6 74.3(4) . . . . ?
N6 N7 C4 N8 0.9(4) . . . . ?
N6 N7 C4 N9 -174.9(3) . . . . ?
C5 N8 C4 N7 -0.4(4) . . . . ?
C5 N8 C4 N9 175.5(3) . . . . ?
N7 N6 C5 N8 0.8(3) . . . . ?
C3 N6 C5 N8 169.2(3) . . . . ?
N7 N6 C5 N10 -176.9(3) . . . . ?
C3 N6 C5 N10 -8.5(5) . . . . ?
C4 N8 C5 N6 -0.3(3) . . . . ?
C4 N8 C5 N10 177.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2221154'
loop_
_audit_author_name
_audit_author_address
DDACuHNO
;Bei Jing institute of technology
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H31 Cl4 Cu3 N31 O20'
_chemical_formula_weight         1298.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.0613(13)
_cell_length_b                   13.9583(8)
_cell_length_c                   14.5135(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.2030(10)
_cell_angle_gamma                90
_cell_volume                     4450.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7604
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.47

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_F_000             2612
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.771
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66258
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7873
_reflns_number_gt                4943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+33.7620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7873
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7292(4) 0.0424(6) 0.7582(6) 0.029(2) Uani 1 1 d . . . A 1
C2 C 0.6472(4) -0.0011(7) 0.8074(7) 0.036(2) Uani 1 1 d . . . A 1
C3 C 0.6299(4) 0.1351(6) 0.9122(6) 0.0265(19) Uani 1 1 d . . . A 1
H3A H 0.6516 0.1328 0.9734 0.032 Uiso 1 1 calc R U . A 1
H3B H 0.5901 0.1065 0.9159 0.032 Uiso 1 1 calc R U . A 1
C4 C 0.6226(4) 0.2356(6) 0.8825(6) 0.0240(19) Uani 1 1 d . . . A 1
C5 C 0.5841(4) 0.3791(6) 0.8579(6) 0.028(2) Uani 1 1 d . . . A 1
C6 C 0.5841(4) 0.5088(6) 0.6145(6) 0.030(2) Uani 1 1 d . . . A 1
C7 C 0.6079(4) 0.6449(6) 0.5687(6) 0.030(2) Uani 1 1 d . . . A 1
C8 C 0.6720(3) 0.6982(5) 0.7106(6) 0.027(2) Uani 1 1 d . . . A 1
H8A H 0.6524 0.7070 0.7671 0.033 Uiso 1 1 calc R U . A 1
H8B H 0.6736 0.7598 0.6799 0.033 Uiso 1 1 calc R U . A 1
C9 C 0.7343(3) 0.6614(6) 0.7329(5) 0.0222(18) Uani 1 1 d . . . A 1
C10 C 0.8320(4) 0.6493(6) 0.7678(6) 0.027(2) Uani 1 1 d . . . A 1
C11 C 0.9376(3) 0.4878(5) 0.6632(5) 0.0213(18) Uani 1 1 d . . . A 1
C12 C 1.0188(3) 0.4237(5) 0.7226(6) 0.0231(19) Uani 1 1 d . . . A 1
C13 C 0.9789(4) 0.3510(6) 0.8631(6) 0.027(2) Uani 1 1 d . . . A 1
H13A H 0.9814 0.3936 0.9161 0.032 Uiso 1 1 calc R U . A 1
H13B H 1.0158 0.3127 0.8667 0.032 Uiso 1 1 calc R U . A 1
C14 C 0.9248(4) 0.2864(6) 0.8662(5) 0.0228(18) Uani 1 1 d . . . A 1
C15 C 0.8671(4) 0.1665(6) 0.8984(5) 0.0218(18) Uani 1 1 d . . . A 1
Cl1 Cl 0.75446(11) 0.32162(18) 0.60646(16) 0.0412(6) Uani 1 1 d . . . A 1
Cu1 Cu 0.74392(4) 0.24984(7) 0.82635(7) 0.0238(3) Uani 1 1 d . . . A 1
Cu2 Cu 0.84111(4) 0.43200(7) 0.79241(7) 0.0241(3) Uani 1 1 d . . . A 1
Cu3 Cu 0.68804(4) 0.46904(7) 0.76434(7) 0.0265(3) Uani 1 1 d . . . A 1
N1 N 0.7794(4) 0.0414(6) 0.7105(5) 0.044(2) Uani 1 1 d . . . A 1
H1A H 0.8060 0.0863 0.7186 0.053 Uiso 1 1 calc R U . A 1
H1B H 0.7846 -0.0042 0.6721 0.053 Uiso 1 1 calc R U . A 1
N2 N 0.5985(4) -0.0527(6) 0.8229(6) 0.051(2) Uani 1 1 d . . . A 1
H2A H 0.5743 -0.0332 0.8622 0.062 Uiso 1 1 calc R U . A 1
H2B H 0.5911 -0.1055 0.7935 0.062 Uiso 1 1 calc R U . A 1
N3 N 0.6884(4) -0.0276(5) 0.7500(5) 0.0389(19) Uani 1 1 d . . . A 1
N4 N 0.7184(3) 0.1104(5) 0.8184(5) 0.0256(16) Uani 1 1 d . . . A 1
N5 N 0.6627(3) 0.0813(5) 0.8491(5) 0.0266(16) Uani 1 1 d . . . A 1
N6 N 0.6589(3) 0.2828(4) 0.8329(5) 0.0224(15) Uani 1 1 d . . . A 1
N7 N 0.6347(3) 0.3740(5) 0.8151(5) 0.0250(16) Uani 1 1 d . . . A 1
N8 N 0.5748(3) 0.2934(5) 0.8987(5) 0.0261(16) Uani 1 1 d . . . A 1
N9 N 0.5298(3) 0.2684(5) 0.9551(5) 0.039(2) Uani 1 1 d . . . A 1
H9A H 0.5031 0.3101 0.9681 0.046 Uiso 1 1 calc R U . A 1
H9B H 0.5285 0.2113 0.9771 0.046 Uiso 1 1 calc R U . A 1
N10 N 0.5472(3) 0.4531(5) 0.8597(6) 0.040(2) Uani 1 1 d . . . A 1
H10A H 0.5550 0.5050 0.8311 0.048 Uiso 1 1 calc R U . A 1
H10B H 0.5153 0.4496 0.8894 0.048 Uiso 1 1 calc R U . A 1
N11 N 0.5567(4) 0.4227(5) 0.6129(6) 0.044(2) Uani 1 1 d . . . A 1
H11A H 0.5638 0.3837 0.6585 0.053 Uiso 1 1 calc R U . A 1
H11B H 0.5320 0.4065 0.5662 0.053 Uiso 1 1 calc R U . A 1
N12 N 0.6101(3) 0.7275(6) 0.5196(6) 0.042(2) Uani 1 1 d . . . A 1
H12A H 0.6317 0.7748 0.5419 0.051 Uiso 1 1 calc R U . A 1
H12B H 0.5899 0.7325 0.4663 0.051 Uiso 1 1 calc R U . A 1
N13 N 0.5732(3) 0.5699(5) 0.5416(5) 0.0320(18) Uani 1 1 d . . . A 1
N14 N 0.6231(3) 0.5401(5) 0.6839(5) 0.0299(17) Uani 1 1 d . . . A 1
N15 N 0.6378(3) 0.6317(5) 0.6514(5) 0.0284(17) Uani 1 1 d . . . A 1
N16 N 0.7858(3) 0.7124(4) 0.7462(4) 0.0202(15) Uani 1 1 d . . . A 1
N17 N 0.7469(3) 0.5703(5) 0.7460(5) 0.0245(16) Uani 1 1 d . . . A 1
N18 N 0.8094(3) 0.5615(5) 0.7680(5) 0.0255(16) Uani 1 1 d . . . A 1
N19 N 0.8897(3) 0.6767(5) 0.7874(6) 0.040(2) Uani 1 1 d . . . A 1
H19A H 0.9075 0.6365 0.8290 0.061 Uiso 1 1 d R U . A 1
H19B H 0.9087 0.6745 0.7359 0.061 Uiso 1 1 d R U . A 1
N20 N 0.7945(4) 0.8096(6) 0.7288(6) 0.035(2) Uani 1 1 d . . . A 1
H20A H 0.777(4) 0.838(7) 0.775(7) 0.042 Uiso 1 1 d . U . B 1
H20B H 0.789(5) 0.820(7) 0.677(7) 0.042 Uiso 1 1 d . U . C 1
N21 N 0.8989(3) 0.5328(5) 0.5986(5) 0.0335(18) Uani 1 1 d . . . A 1
H21A H 0.8611 0.5392 0.6074 0.040 Uiso 1 1 calc R U . A 1
H21B H 0.9123 0.5548 0.5489 0.040 Uiso 1 1 calc R U . A 1
N22 N 1.0769(3) 0.3926(5) 0.7397(5) 0.0342(18) Uani 1 1 d . . . A 1
H22A H 1.0779 0.3306 0.7417 0.041 Uiso 1 1 d R U . A 1
H22B H 1.0981 0.4119 0.6959 0.041 Uiso 1 1 d R U . A 1
N23 N 0.9963(3) 0.4735(5) 0.6487(5) 0.0256(16) Uani 1 1 d . . . A 1
N24 N 0.9214(3) 0.4518(5) 0.7409(5) 0.0218(15) Uani 1 1 d . . . A 1
N25 N 0.9748(3) 0.4073(5) 0.7786(5) 0.0257(16) Uani 1 1 d . . . A 1
N26 N 0.9259(3) 0.1998(5) 0.9082(4) 0.0215(15) Uani 1 1 d . . . A 1
N27 N 0.8702(3) 0.3072(5) 0.8336(5) 0.0237(16) Uani 1 1 d . . . A 1
N28 N 0.8324(3) 0.2302(5) 0.8523(5) 0.0264(16) Uani 1 1 d . . . A 1
N29 N 0.8517(3) 0.0800(5) 0.9252(5) 0.0299(17) Uani 1 1 d . . . A 1
H29A H 0.8151 0.0596 0.9126 0.036 Uiso 1 1 calc R U . A 1
H29B H 0.8783 0.0441 0.9553 0.036 Uiso 1 1 calc R U . A 1
N30 N 0.9764(3) 0.1531(5) 0.9500(5) 0.0343(18) Uani 1 1 d . . . A 1
H30A H 1.0117 0.1793 0.9509 0.041 Uiso 1 1 calc R U . A 1
H30B H 0.9725 0.0979 0.9750 0.041 Uiso 1 1 calc R U . A 1
O1 O 0.7544(4) 0.2423(5) 0.6675(5) 0.068(2) Uani 1 1 d . . . A 1
O2 O 0.7519(3) 0.2891(5) 0.5153(4) 0.0473(18) Uani 1 1 d . . . A 1
O3 O 0.8057(3) 0.3793(6) 0.6304(5) 0.064(2) Uani 1 1 d . . . A 1
O4 O 0.7010(4) 0.3761(7) 0.6207(5) 0.074(3) Uani 1 1 d . . . A 1
O17 O 0.7585(2) 0.3928(4) 0.8262(4) 0.0241(13) Uani 1 1 d . . . A 1
H17 H 0.7590 0.4106 0.8916 0.036 Uiso 1 1 calc R U . A 1
N31 N 0.7118(4) 0.5577(7) 0.9842(6) 0.045(2) Uani 1 1 d . . . . .
Cl3 Cl 0.50591(12) 0.80239(18) 0.28608(18) 0.0458(6) Uani 1 1 d . . . . .
Cl4 Cl 0.94409(11) 0.34516(18) 0.13646(16) 0.0416(6) Uani 1 1 d . . . . .
Cl2 Cl 0.77160(15) 0.6497(2) 0.46906(19) 0.0607(8) Uani 1 1 d . . . D 2
O5 O 0.7491(6) 0.5526(8) 0.4735(10) 0.137(5) Uani 1 1 d . . . D 2
O6 O 0.8306(5) 0.6470(10) 0.4367(7) 0.121(4) Uani 1 1 d . . . D 2
O7 O 0.7312(5) 0.7047(9) 0.4098(6) 0.107(4) Uani 1 1 d . . . D 2
O8 O 0.7789(6) 0.6842(7) 0.5580(5) 0.106(4) Uani 1 1 d . . . D 2
O9 O 0.5345(3) 0.7259(5) 0.2399(6) 0.064(2) Uani 1 1 d . . . . .
O10 O 0.4483(4) 0.7704(6) 0.3128(6) 0.075(3) Uani 1 1 d . . . . .
O11 O 0.4954(3) 0.8792(5) 0.2243(5) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.5443(4) 0.8309(6) 0.3642(6) 0.081(3) Uani 1 1 d . . . . .
O13 O 0.8944(7) 0.3427(13) 0.0726(12) 0.188(8) Uani 1 1 d . . . . .
O14 O 0.9288(11) 0.3702(10) 0.2175(8) 0.259(13) Uani 1 1 d . . . . .
O15 O 0.9620(9) 0.2533(8) 0.1379(12) 0.195(8) Uani 1 1 d . . . . .
O16 O 0.9860(5) 0.4087(9) 0.1016(8) 0.125(4) Uani 1 1 d . . . . .
O18 O 0.7493(4) 0.4875(7) 0.9903(6) 0.081(3) Uani 1 1 d . . . . .
O19 O 0.6742(3) 0.5647(5) 0.9167(5) 0.055(2) Uani 1 1 d . . . . .
O20 O 0.7111(4) 0.6119(6) 1.0512(5) 0.067(2) 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
C1 N4 1.326(10) . ?
C1 N3 1.326(11) . ?
C1 N1 1.359(11) . ?
C2 N5 1.330(11) . ?
C2 N2 1.330(12) . ?
C2 N3 1.338(12) . ?
C3 N5 1.430(10) . ?
C3 C4 1.472(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N6 1.304(10) . ?
C4 N8 1.364(10) . ?
C5 N10 1.317(11) . ?
C5 N7 1.328(10) . ?
C5 N8 1.359(11) . ?
C6 N14 1.337(11) . ?
C6 N11 1.344(11) . ?
C6 N13 1.363(11) . ?
C7 N15 1.330(11) . ?
C7 N13 1.335(11) . ?
C7 N12 1.358(11) . ?
C8 N15 1.432(11) . ?
C8 C9 1.476(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N17 1.311(10) . ?
C9 N16 1.339(10) . ?
C10 N18 1.323(10) . ?
C10 N19 1.334(11) . ?
C10 N16 1.361(10) . ?
C11 N24 1.314(10) . ?
C11 N23 1.346(10) . ?
C11 N21 1.362(10) . ?
C12 N23 1.336(10) . ?
C12 N25 1.342(10) . ?
C12 N22 1.355(10) . ?
C13 N25 1.452(10) . ?
C13 C14 1.501(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N27 1.287(10) . ?
C14 N26 1.353(10) . ?
C15 N28 1.316(10) . ?
C15 N29 1.322(10) . ?
C15 N26 1.374(10) . ?
Cl1 O2 1.395(6) . ?
Cl1 O3 1.406(7) . ?
Cl1 O1 1.418(7) . ?
Cl1 O4 1.433(7) . ?
Cu1 N6 1.941(6) . ?
Cu1 N28 1.973(7) . ?
Cu1 O17 2.022(6) . ?
Cu1 N4 2.026(7) . ?
Cu1 O1 2.341(7) . ?
Cu2 N27 1.932(6) . ?
Cu2 N18 1.959(7) . ?
Cu2 N24 2.003(6) . ?
Cu2 O17 2.006(5) . ?
Cu3 N17 1.953(7) . ?
Cu3 N7 1.961(6) . ?
Cu3 N14 2.024(7) . ?
Cu3 O17 2.025(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N4 N5 1.405(9) . ?
N6 N7 1.396(9) . ?
N8 N9 1.388(9) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N14 N15 1.412(9) . ?
N16 N20 1.398(10) . ?
N17 N18 1.394(9) . ?
N19 H19A 0.8900 . ?
N19 H19B 0.8900 . ?
N20 H20A 0.90(10) . ?
N20 H20B 0.77(10) . ?
N21 H21A 0.8600 . ?
N21 H21B 0.8600 . ?
N22 H22A 0.8667 . ?
N22 H22B 0.8661 . ?
N24 N25 1.398(9) . ?
N26 N30 1.382(9) . ?
N27 N28 1.402(9) . ?
N29 H29A 0.8600 . ?
N29 H29B 0.8600 . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
O17 H17 0.9800 . ?
N31 O19 1.228(10) . ?
N31 O20 1.234(10) . ?
N31 O18 1.280(11) . ?
Cl3 O11 1.403(7) . ?
Cl3 O12 1.410(8) . ?
Cl3 O10 1.434(8) . ?
Cl3 O9 1.436(8) . ?
Cl4 O14 1.300(11) . ?
Cl4 O15 1.341(11) . ?
Cl4 O13 1.371(13) . ?
Cl4 O16 1.408(9) . ?
Cl2 O8 1.373(8) . ?
Cl2 O7 1.409(9) . ?
Cl2 O6 1.424(10) . ?
Cl2 O5 1.446(11) . ?

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
N4 C1 N3 115.2(8) . . ?
N4 C1 N1 123.1(8) . . ?
N3 C1 N1 121.7(8) . . ?
N5 C2 N2 124.7(9) . . ?
N5 C2 N3 111.2(8) . . ?
N2 C2 N3 124.0(9) . . ?
N5 C3 C4 111.1(7) . . ?
N5 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N6 C4 N8 108.6(7) . . ?
N6 C4 C3 126.0(7) . . ?
N8 C4 C3 125.3(7) . . ?
N10 C5 N7 126.8(8) . . ?
N10 C5 N8 124.4(8) . . ?
N7 C5 N8 108.8(7) . . ?
N14 C6 N11 124.3(8) . . ?
N14 C6 N13 115.8(8) . . ?
N11 C6 N13 119.9(8) . . ?
N15 C7 N13 112.5(8) . . ?
N15 C7 N12 123.5(8) . . ?
N13 C7 N12 123.9(8) . . ?
N15 C8 C9 109.6(7) . . ?
N15 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N15 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N17 C9 N16 109.2(7) . . ?
N17 C9 C8 123.3(7) . . ?
N16 C9 C8 127.4(7) . . ?
N18 C10 N19 128.0(8) . . ?
N18 C10 N16 109.0(7) . . ?
N19 C10 N16 122.9(8) . . ?
N24 C11 N23 114.7(7) . . ?
N24 C11 N21 124.4(7) . . ?
N23 C11 N21 120.8(7) . . ?
N23 C12 N25 109.8(6) . . ?
N23 C12 N22 126.2(7) . . ?
N25 C12 N22 124.0(8) . . ?
N25 C13 C14 111.2(6) . . ?
N25 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N25 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N27 C14 N26 110.3(7) . . ?
N27 C14 C13 125.1(7) . . ?
N26 C14 C13 124.6(7) . . ?
N28 C15 N29 127.9(8) . . ?
N28 C15 N26 108.9(7) . . ?
N29 C15 N26 122.9(7) . . ?
O2 Cl1 O3 112.5(4) . . ?
O2 Cl1 O1 109.7(5) . . ?
O3 Cl1 O1 109.8(5) . . ?
O2 Cl1 O4 110.3(4) . . ?
O3 Cl1 O4 108.3(5) . . ?
O1 Cl1 O4 106.1(5) . . ?
N6 Cu1 N28 165.2(3) . . ?
N6 Cu1 O17 85.4(2) . . ?
N28 Cu1 O17 89.0(2) . . ?
N6 Cu1 N4 88.0(3) . . ?
N28 Cu1 N4 98.2(3) . . ?
O17 Cu1 N4 172.5(2) . . ?
N6 Cu1 O1 104.0(3) . . ?
N28 Cu1 O1 89.8(3) . . ?
O17 Cu1 O1 90.8(2) . . ?
N4 Cu1 O1 87.3(3) . . ?
N27 Cu2 N18 172.3(3) . . ?
N27 Cu2 N24 87.7(3) . . ?
N18 Cu2 N24 96.8(3) . . ?
N27 Cu2 O17 87.8(2) . . ?
N18 Cu2 O17 88.8(2) . . ?
N24 Cu2 O17 169.3(3) . . ?
N17 Cu3 N7 165.8(3) . . ?
N17 Cu3 N14 90.7(3) . . ?
N7 Cu3 N14 97.5(3) . . ?
N17 Cu3 O17 87.0(2) . . ?
N7 Cu3 O17 86.6(2) . . ?
N14 Cu3 O17 171.1(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 N3 C2 103.6(7) . . ?
C1 N4 N5 102.5(6) . . ?
C1 N4 Cu1 131.3(6) . . ?
N5 N4 Cu1 120.4(5) . . ?
C2 N5 N4 107.5(7) . . ?
C2 N5 C3 128.5(7) . . ?
N4 N5 C3 124.0(6) . . ?
C4 N6 N7 108.6(6) . . ?
C4 N6 Cu1 123.5(5) . . ?
N7 N6 Cu1 124.2(5) . . ?
C5 N7 N6 106.7(6) . . ?
C5 N7 Cu3 134.3(6) . . ?
N6 N7 Cu3 116.9(4) . . ?
C5 N8 C4 107.3(6) . . ?
C5 N8 N9 128.4(7) . . ?
C4 N8 N9 124.0(7) . . ?
N8 N9 H9A 120.0 . . ?
N8 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C5 N10 H10A 120.0 . . ?
C5 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C6 N11 H11A 120.0 . . ?
C6 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C7 N12 H12A 120.0 . . ?
C7 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C7 N13 C6 101.9(7) . . ?
C6 N14 N15 101.4(7) . . ?
C6 N14 Cu3 130.4(6) . . ?
N15 N14 Cu3 117.6(5) . . ?
C7 N15 N14 108.4(7) . . ?
C7 N15 C8 130.1(7) . . ?
N14 N15 C8 120.8(7) . . ?
C9 N16 C10 107.3(6) . . ?
C9 N16 N20 128.3(7) . . ?
C10 N16 N20 123.9(7) . . ?
C9 N17 N18 108.1(6) . . ?
C9 N17 Cu3 126.0(5) . . ?
N18 N17 Cu3 124.2(5) . . ?
C10 N18 N17 106.4(6) . . ?
C10 N18 Cu2 136.7(6) . . ?
N17 N18 Cu2 116.9(5) . . ?
C10 N19 H19A 108.6 . . ?
C10 N19 H19B 109.0 . . ?
H19A N19 H19B 109.5 . . ?
N16 N20 H20A 103(6) . . ?
N16 N20 H20B 110(8) . . ?
H20A N20 H20B 127(10) . . ?
C11 N21 H21A 120.0 . . ?
C11 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C12 N22 H22A 110.3 . . ?
C12 N22 H22B 109.4 . . ?
H22A N22 H22B 108.7 . . ?
C12 N23 C11 104.2(6) . . ?
C11 N24 N25 102.8(6) . . ?
C11 N24 Cu2 133.7(5) . . ?
N25 N24 Cu2 122.3(5) . . ?
C12 N25 N24 108.5(6) . . ?
C12 N25 C13 127.6(7) . . ?
N24 N25 C13 123.9(6) . . ?
C14 N26 C15 106.1(6) . . ?
C14 N26 N30 126.9(7) . . ?
C15 N26 N30 127.0(7) . . ?
C14 N27 N28 108.0(6) . . ?
C14 N27 Cu2 126.2(6) . . ?
N28 N27 Cu2 124.4(5) . . ?
C15 N28 N27 106.7(6) . . ?
C15 N28 Cu1 135.3(5) . . ?
N27 N28 Cu1 116.9(5) . . ?
C15 N29 H29A 120.0 . . ?
C15 N29 H29B 120.0 . . ?
H29A N29 H29B 120.0 . . ?
N26 N30 H30A 120.0 . . ?
N26 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
Cl1 O1 Cu1 125.9(5) . . ?
Cu2 O17 Cu1 114.7(3) . . ?
Cu2 O17 Cu3 115.3(3) . . ?
Cu1 O17 Cu3 113.8(2) . . ?
Cu2 O17 H17 103.7 . . ?
Cu1 O17 H17 103.7 . . ?
Cu3 O17 H17 103.7 . . ?
O19 N31 O20 121.6(9) . . ?
O19 N31 O18 120.1(9) . . ?
O20 N31 O18 118.0(9) . . ?
O11 Cl3 O12 110.5(5) . . ?
O11 Cl3 O10 108.2(5) . . ?
O12 Cl3 O10 110.7(6) . . ?
O11 Cl3 O9 108.9(5) . . ?
O12 Cl3 O9 109.1(5) . . ?
O10 Cl3 O9 109.4(5) . . ?
O14 Cl4 O15 110.1(10) . . ?
O14 Cl4 O13 111.1(14) . . ?
O15 Cl4 O13 101.7(12) . . ?
O14 Cl4 O16 112.9(8) . . ?
O15 Cl4 O16 113.9(9) . . ?
O13 Cl4 O16 106.5(8) . . ?
O8 Cl2 O7 113.3(7) . . ?
O8 Cl2 O6 106.7(8) . . ?
O7 Cl2 O6 111.1(6) . . ?
O8 Cl2 O5 107.3(8) . . ?
O7 Cl2 O5 109.7(8) . . ?
O6 Cl2 O5 108.5(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
N5 C3 C4 N6 -27.1(12) . . . . ?
N5 C3 C4 N8 149.4(8) . . . . ?
N15 C8 C9 N17 -36.5(11) . . . . ?
N15 C8 C9 N16 146.1(8) . . . . ?
N25 C13 C14 N27 -34.9(11) . . . . ?
N25 C13 C14 N26 148.7(7) . . . . ?
N4 C1 N3 C2 1.8(10) . . . . ?
N1 C1 N3 C2 179.5(8) . . . . ?
N5 C2 N3 C1 -0.3(10) . . . . ?
N2 C2 N3 C1 -178.1(9) . . . . ?
N3 C1 N4 N5 -2.4(10) . . . . ?
N1 C1 N4 N5 179.9(8) . . . . ?
N3 C1 N4 Cu1 -154.6(6) . . . . ?
N1 C1 N4 Cu1 27.7(13) . . . . ?
N2 C2 N5 N4 176.6(8) . . . . ?
N3 C2 N5 N4 -1.1(10) . . . . ?
N2 C2 N5 C3 -4.8(15) . . . . ?
N3 C2 N5 C3 177.4(8) . . . . ?
C1 N4 N5 C2 2.0(9) . . . . ?
Cu1 N4 N5 C2 158.1(6) . . . . ?
C1 N4 N5 C3 -176.6(7) . . . . ?
Cu1 N4 N5 C3 -20.5(10) . . . . ?
C4 C3 N5 C2 -128.0(9) . . . . ?
C4 C3 N5 N4 50.2(10) . . . . ?
N8 C4 N6 N7 -0.3(9) . . . . ?
C3 C4 N6 N7 176.8(8) . . . . ?
N8 C4 N6 Cu1 158.9(5) . . . . ?
C3 C4 N6 Cu1 -24.1(12) . . . . ?
N10 C5 N7 N6 179.4(8) . . . . ?
N8 C5 N7 N6 -2.2(9) . . . . ?
N10 C5 N7 Cu3 17.0(14) . . . . ?
N8 C5 N7 Cu3 -164.7(6) . . . . ?
C4 N6 N7 C5 1.6(9) . . . . ?
Cu1 N6 N7 C5 -157.4(6) . . . . ?
C4 N6 N7 Cu3 167.6(6) . . . . ?
Cu1 N6 N7 Cu3 8.6(8) . . . . ?
N10 C5 N8 C4 -179.5(8) . . . . ?
N7 C5 N8 C4 2.0(9) . . . . ?
N10 C5 N8 N9 -5.9(14) . . . . ?
N7 C5 N8 N9 175.7(8) . . . . ?
N6 C4 N8 C5 -1.0(9) . . . . ?
C3 C4 N8 C5 -178.1(8) . . . . ?
N6 C4 N8 N9 -175.0(7) . . . . ?
C3 C4 N8 N9 7.9(13) . . . . ?
N15 C7 N13 C6 -0.1(9) . . . . ?
N12 C7 N13 C6 -176.8(8) . . . . ?
N14 C6 N13 C7 -0.4(10) . . . . ?
N11 C6 N13 C7 -179.7(8) . . . . ?
N11 C6 N14 N15 179.9(8) . . . . ?
N13 C6 N14 N15 0.7(9) . . . . ?
N11 C6 N14 Cu3 37.6(13) . . . . ?
N13 C6 N14 Cu3 -141.6(6) . . . . ?
N13 C7 N15 N14 0.6(9) . . . . ?
N12 C7 N15 N14 177.3(7) . . . . ?
N13 C7 N15 C8 -169.6(8) . . . . ?
N12 C7 N15 C8 7.1(14) . . . . ?
C6 N14 N15 C7 -0.7(8) . . . . ?
Cu3 N14 N15 C7 147.6(6) . . . . ?
C6 N14 N15 C8 170.5(7) . . . . ?
Cu3 N14 N15 C8 -41.2(9) . . . . ?
C9 C8 N15 C7 -124.3(9) . . . . ?
C9 C8 N15 N14 66.6(10) . . . . ?
N17 C9 N16 C10 0.5(9) . . . . ?
C8 C9 N16 C10 178.2(8) . . . . ?
N17 C9 N16 N20 171.6(8) . . . . ?
C8 C9 N16 N20 -10.7(14) . . . . ?
N18 C10 N16 C9 -0.1(9) . . . . ?
N19 C10 N16 C9 -178.5(8) . . . . ?
N18 C10 N16 N20 -171.7(7) . . . . ?
N19 C10 N16 N20 9.9(13) . . . . ?
N16 C9 N17 N18 -0.6(9) . . . . ?
C8 C9 N17 N18 -178.5(7) . . . . ?
N16 C9 N17 Cu3 164.5(5) . . . . ?
C8 C9 N17 Cu3 -13.3(12) . . . . ?
N19 C10 N18 N17 178.1(8) . . . . ?
N16 C10 N18 N17 -0.2(9) . . . . ?
N19 C10 N18 Cu2 -0.6(15) . . . . ?
N16 C10 N18 Cu2 -178.9(6) . . . . ?
C9 N17 N18 C10 0.5(9) . . . . ?
Cu3 N17 N18 C10 -165.0(6) . . . . ?
C9 N17 N18 Cu2 179.5(5) . . . . ?
Cu3 N17 N18 Cu2 14.0(8) . . . . ?
N25 C12 N23 C11 1.0(9) . . . . ?
N22 C12 N23 C11 -179.6(8) . . . . ?
N24 C11 N23 C12 0.8(9) . . . . ?
N21 C11 N23 C12 -176.7(7) . . . . ?
N23 C11 N24 N25 -2.1(9) . . . . ?
N21 C11 N24 N25 175.3(7) . . . . ?
N23 C11 N24 Cu2 -169.4(6) . . . . ?
N21 C11 N24 Cu2 7.9(13) . . . . ?
N23 C12 N25 N24 -2.3(9) . . . . ?
N22 C12 N25 N24 178.3(7) . . . . ?
N23 C12 N25 C13 175.9(7) . . . . ?
N22 C12 N25 C13 -3.5(13) . . . . ?
C11 N24 N25 C12 2.5(8) . . . . ?
Cu2 N24 N25 C12 171.7(5) . . . . ?
C11 N24 N25 C13 -175.7(7) . . . . ?
Cu2 N24 N25 C13 -6.5(10) . . . . ?
C14 C13 N25 C12 -135.0(8) . . . . ?
C14 C13 N25 N24 42.9(10) . . . . ?
N27 C14 N26 C15 0.7(9) . . . . ?
C13 C14 N26 C15 177.5(7) . . . . ?
N27 C14 N26 N30 178.9(7) . . . . ?
C13 C14 N26 N30 -4.3(12) . . . . ?
N28 C15 N26 C14 0.3(9) . . . . ?
N29 C15 N26 C14 174.7(7) . . . . ?
N28 C15 N26 N30 -177.9(7) . . . . ?
N29 C15 N26 N30 -3.5(12) . . . . ?
N26 C14 N27 N28 -1.4(9) . . . . ?
C13 C14 N27 N28 -178.2(7) . . . . ?
N26 C14 N27 Cu2 165.3(5) . . . . ?
C13 C14 N27 Cu2 -11.5(12) . . . . ?
N29 C15 N28 N27 -175.2(8) . . . . ?
N26 C15 N28 N27 -1.1(8) . . . . ?
N29 C15 N28 Cu1 17.9(13) . . . . ?
N26 C15 N28 Cu1 -168.0(6) . . . . ?
C14 N27 N28 C15 1.5(8) . . . . ?
Cu2 N27 N28 C15 -165.5(5) . . . . ?
C14 N27 N28 Cu1 171.3(5) . . . . ?
Cu2 N27 N28 Cu1 4.2(8) . . . . ?
O2 Cl1 O1 Cu1 -170.6(5) . . . . ?
O3 Cl1 O1 Cu1 65.3(7) . . . . ?
O4 Cl1 O1 Cu1 -51.5(7) . . . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.172



####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2221150'
loop_
_audit_author_name
_audit_author_address
DDACuH
;Bei Jing institute of technology
China
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C15 H33 Cl Cu3 N30 O6), 16(Cl O4), 12(H2 O)'
_chemical_formula_sum            'C60 H156 Cl20 Cu12 N120 O100'
_chemical_formula_weight         5630.52
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1106(10)
_cell_length_b                   14.1198(7)
_cell_length_c                   14.6843(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.7250(10)
_cell_angle_gamma                90
_cell_volume                     4568.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            102200
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6147
_reflns_number_total             8041
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      6.192
_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)+(0.0343P)²+16.4670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H13,H14} of O24A, {H11,H12} of O24, All N(H,H) groups,
  All O(H) groups
 At 1.5 times of:
  {H5,H6} of O25, {H7,H8} of O22, {H9,H10} of O23
2. Restrained distances
 O25-HX = O25-HY
 0.84 with sigma of 0.02
 N28-H3 = N28-H2
 0.9 with sigma of 0.02
 N20-HT = N20-HU = N10-HL = N10-HM
 0.9 with sigma of 0.02
 HX-HY
 0.02 with sigma of 1.39
 O6A-O7A \\sim O6A-O9A \\sim O6B-O7B \\sim O6B-O9B \\sim O7A-O9A \\sim O7B-O9B
 with sigma of 0.01
 O8-O6A \\sim O8-O6B \\sim O8-O7A \\sim O8-O7B \\sim O8-O9A \\sim O8-O9B
 with sigma of 0.01
3. Rigid bond restraints
 Cl2, O8, O7A, O7B, O9A, O9B, O6A, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O24A \\sim O24: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
Cl2 \\sim O8 \\sim O7A \\sim O7B \\sim O9A \\sim O9B \\sim O6A \\sim O6B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O24A) \\sim Ueq, Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
5. Others
 Sof(O6B)=Sof(O7B)=Sof(O9B)=1-FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O9A)=FVAR(1)
 Sof(O24A)=Sof(H13)=Sof(H14)=1-FVAR(2)
 Sof(O24)=Sof(H11)=Sof(H12)=FVAR(2)
6.a Riding coordinates:
 O5(H4), O25(H5,H6), O22(H7,H8), O23(H9,H10), O24(H11,H12), O24A(H13,H14)
6.b Secondary CH2 refined with riding coordinates:
 C3(H,HA), C8(HB,HC), C13(HD,HE)
6.c X=CH2 refined with riding coordinates:
 N1(HF,HG), N2(HH,HI), N8(HJ,HK), N11(HN,HO), N12(HP,HQ), N19(HR,HS), N24(HV,
 HW), N25(HX,HY), N26(HZ,H1)
;
_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
C1 C 0.7335(2) 0.0364(3) 0.2584(3) 0.0280(11) Uani 1 1 d . . . A 2
C2 C 0.6498(2) -0.0051(3) 0.3032(3) 0.0303(11) Uani 1 1 d . . . A 2
C3 C 0.63029(19) 0.1337(3) 0.4037(3) 0.0224(10) Uani 1 1 d . . . A 2
H H 0.651959 0.132565 0.463886 0.027 Uiso 1 1 calc R U . A 2
HA H 0.590594 0.105740 0.408427 0.027 Uiso 1 1 calc R U . A 2
C4 C 0.62313(18) 0.2330(3) 0.3720(3) 0.0194(9) Uani 1 1 d . . . A 2
C5 C 0.58628(19) 0.3751(3) 0.3475(3) 0.0227(10) Uani 1 1 d . . . A 2
C6 C 0.86692(19) 0.1645(3) 0.3904(3) 0.0205(9) Uani 1 1 d . . . A 2
C7 C 0.92517(18) 0.2820(3) 0.3545(3) 0.0206(9) Uani 1 1 d . . . A 2
C8 C 0.9787(2) 0.3452(3) 0.3515(3) 0.0262(10) Uani 1 1 d . . . A 2
HB H 0.980592 0.387661 0.403610 0.031 Uiso 1 1 calc R U . A 2
HC H 1.015411 0.307223 0.355940 0.031 Uiso 1 1 calc R U . A 2
C9 C 1.02060(18) 0.4190(3) 0.2140(3) 0.0227(10) Uani 1 1 d . . . A 2
C10 C 0.94047(19) 0.4818(3) 0.1539(3) 0.0219(10) Uani 1 1 d . . . A 2
C11 C 0.83185(18) 0.6385(3) 0.2584(3) 0.0204(9) Uani 1 1 d . . . A 2
C12 C 0.73441(18) 0.6494(3) 0.2248(3) 0.0181(9) Uani 1 1 d . . . A 2
C13 C 0.67249(19) 0.6879(3) 0.2061(3) 0.0246(10) Uani 1 1 d . . . A 2
HD H 0.653369 0.694535 0.262837 0.029 Uiso 1 1 calc R U . A 2
HE H 0.674413 0.749966 0.178152 0.029 Uiso 1 1 calc R U . A 2
C14 C 0.60457(19) 0.6427(3) 0.0668(3) 0.0265(10) Uani 1 1 d . . . A 2
C15 C 0.58188(19) 0.5051(3) 0.1071(3) 0.0244(10) Uani 1 1 d . . . A 2
Cl1 Cl 0.75403(5) 0.31110(8) 0.09766(7) 0.0262(3) Uani 1 1 d . . . A 2
Cu1 Cu 0.74448(2) 0.24338(3) 0.31469(3) 0.01971(13) Uani 1 1 d . . . A 2
Cu2 Cu 0.84205(2) 0.42421(4) 0.27856(4) 0.02030(14) Uani 1 1 d . . . A 2
Cu3 Cu 0.68875(2) 0.45878(4) 0.24649(4) 0.02048(14) Uani 1 1 d . . . A 2
N1 N 0.78523(19) 0.0328(3) 0.2151(3) 0.0371(10) Uani 1 1 d . . . A 2
HF H 0.811532 0.077560 0.222692 0.044 Uiso 1 1 calc R U . A 2
HG H 0.791771 -0.014295 0.180123 0.044 Uiso 1 1 calc R U . A 2
N2 N 0.5995(2) -0.0542(3) 0.3177(3) 0.0496(12) Uani 1 1 d . . . A 2
HH H 0.592985 -0.108365 0.292044 0.060 Uiso 1 1 calc R U . A 2
HI H 0.573740 -0.031390 0.352724 0.060 Uiso 1 1 calc R U . A 2
N3 N 0.69233(19) -0.0337(3) 0.2506(3) 0.0340(10) Uani 1 1 d . . . A 2
N4 N 0.72010(16) 0.1075(2) 0.3141(2) 0.0234(8) Uani 1 1 d . . . A 2
N5 N 0.66325(16) 0.0788(2) 0.3410(2) 0.0251(9) Uani 1 1 d . . . A 2
N6 N 0.65937(15) 0.2770(2) 0.3211(2) 0.0207(8) Uani 1 1 d . . . A 2
N7 N 0.63629(15) 0.3679(2) 0.3034(2) 0.0223(8) Uani 1 1 d . . . A 2
N8 N 0.54963(17) 0.4488(3) 0.3491(3) 0.0385(11) Uani 1 1 d . . . A 2
HJ H 0.557156 0.499354 0.319355 0.046 Uiso 1 1 calc R U . A 2
HK H 0.518252 0.446368 0.379997 0.046 Uiso 1 1 calc R U . A 2
N9 N 0.57723(15) 0.2911(2) 0.3904(2) 0.0212(8) Uani 1 1 d . . . A 2
N10 N 0.53269(19) 0.2681(3) 0.4490(3) 0.0331(10) Uani 1 1 d D . . A 2
HL H 0.4970(13) 0.277(4) 0.418(3) 0.040 Uiso 1 1 d D U . B 2
HM H 0.539(2) 0.303(3) 0.500(2) 0.040 Uiso 1 1 d D U . C 2
N11 N 0.90194(16) 0.5274(3) 0.0912(2) 0.0263(9) Uani 1 1 d . . . A 2
HN H 0.864224 0.533341 0.100451 0.032 Uiso 1 1 calc R U . A 2
HO H 0.915360 0.550163 0.042452 0.032 Uiso 1 1 calc R U . A 2
N12 N 1.07801(16) 0.3873(3) 0.2312(3) 0.0343(10) Uani 1 1 d . . . A 2
HP H 1.104630 0.398566 0.193088 0.041 Uiso 1 1 calc R U . A 2
HQ H 1.087967 0.355868 0.280346 0.041 Uiso 1 1 calc R U . A 2
N13 N 0.99960(15) 0.4681(3) 0.1410(2) 0.0245(8) Uani 1 1 d . . . A 2
N14 N 0.92298(15) 0.4447(2) 0.2310(2) 0.0214(8) Uani 1 1 d . . . A 2
N15 N 0.97601(15) 0.4003(2) 0.2683(2) 0.0215(8) Uani 1 1 d . . . A 2
N16 N 0.92495(15) 0.1982(2) 0.3997(2) 0.0198(8) Uani 1 1 d . . . A 2
N17 N 0.87050(15) 0.3003(2) 0.3201(2) 0.0214(8) Uani 1 1 d . . . A 2
N18 N 0.83252(15) 0.2256(2) 0.3413(2) 0.0218(8) Uani 1 1 d . . . A 2
N19 N 0.85091(17) 0.0810(3) 0.4217(3) 0.0286(9) Uani 1 1 d . . . A 2
HR H 0.814300 0.061037 0.410614 0.034 Uiso 1 1 calc R U . A 2
HS H 0.877139 0.046712 0.453166 0.034 Uiso 1 1 calc R U . A 2
N20 N 0.97579(17) 0.1549(3) 0.4450(3) 0.0288(9) Uani 1 1 d D . . A 2
HT H 0.974(2) 0.165(3) 0.5045(15) 0.035 Uiso 1 1 d D U . D 2
HU H 0.971(2) 0.0955(18) 0.426(3) 0.035 Uiso 1 1 d D U . E 2
N21 N 0.56916(17) 0.5696(3) 0.0404(2) 0.0265(9) Uani 1 1 d . . . A 2
N22 N 0.62293(15) 0.5328(2) 0.1746(2) 0.0228(8) Uani 1 1 d . . . A 2
N23 N 0.63721(15) 0.6247(3) 0.1454(2) 0.0236(8) Uani 1 1 d . . . A 2
N24 N 0.60580(18) 0.7267(3) 0.0231(3) 0.0389(11) Uani 1 1 d . . . A 2
HV H 0.582471 0.736179 -0.025840 0.047 Uiso 1 1 calc R U . A 2
HW H 0.629904 0.770738 0.044225 0.047 Uiso 1 1 calc R U . A 2
N25 N 0.55606(19) 0.4208(3) 0.1068(3) 0.0384(10) Uani 1 1 d . . . A 2
HX H 0.565367 0.381615 0.150584 0.046 Uiso 1 1 calc DR U . A 2
HY H 0.529946 0.404969 0.062762 0.046 Uiso 1 1 calc DR U . A 2
N26 N 0.88875(16) 0.6651(3) 0.2779(3) 0.0356(10) Uani 1 1 d . . . A 2
HZ H 0.916764 0.623183 0.287528 0.043 Uiso 1 1 calc R U . A 2
H1 H 0.897753 0.724326 0.280970 0.043 Uiso 1 1 calc R U . A 2
N27 N 0.78550(15) 0.7013(2) 0.2410(2) 0.0186(8) Uani 1 1 d . . . A 2
N28 N 0.79393(17) 0.7986(3) 0.2297(3) 0.0268(9) Uani 1 1 d D . . A 2
H2 H 0.7715(18) 0.826(3) 0.269(3) 0.032 Uiso 1 1 d D U . F 2
H3 H 0.780(2) 0.814(3) 0.1731(17) 0.032 Uiso 1 1 d D U . G 2
N29 N 0.74738(14) 0.5603(2) 0.2306(2) 0.0186(8) Uani 1 1 d . . . A 2
N30 N 0.80978(14) 0.5512(2) 0.2509(2) 0.0194(8) Uani 1 1 d . . . A 2
O1 O 0.75497(17) 0.2300(2) 0.1565(2) 0.0429(9) Uani 1 1 d . . . A 2
O2 O 0.70069(15) 0.3662(3) 0.1125(2) 0.0423(9) Uani 1 1 d . . . A 2
O3 O 0.80680(16) 0.3669(3) 0.1200(2) 0.0468(10) Uani 1 1 d . . . A 2
O4 O 0.75139(15) 0.2803(2) 0.0046(2) 0.0377(8) Uani 1 1 d . . . A 2
O5 O 0.75900(12) 0.38459(19) 0.31065(19) 0.0195(6) Uani 1 1 d . . . A 2
H4 H 0.754680 0.404449 0.364522 0.023 Uiso 1 1 d R U . A 2
O25 O 0.87427(19) 0.4854(3) 0.4270(3) 0.0623(12) Uani 1 1 d D . . A 2
H5 H 0.845352 0.517574 0.446496 0.093 Uiso 1 1 d R U . A 2
H6 H 0.879372 0.439614 0.464776 0.093 Uiso 1 1 d R U . A 2
Cl2 Cl 0.94870(6) 0.35269(10) 0.62948(8) 0.0409(3) Uani 1 1 d . U . . .
Cl3 Cl 0.72104(6) 0.56420(9) 0.47174(8) 0.0386(3) Uani 1 1 d . . . . .
Cl4 Cl 0.50752(5) 0.69552(8) 0.28910(8) 0.0353(3) Uani 1 1 d . . . . .
O6A O 0.9037(3) 0.3367(6) 0.5561(5) 0.097(3) Uani 0.634(8) 1 d D U P H 1
O7A O 0.9780(4) 0.2668(5) 0.6485(7) 0.106(3) Uani 0.634(8) 1 d D U P H 1
O9A O 0.9212(4) 0.3837(6) 0.7025(5) 0.099(3) Uani 0.634(8) 1 d D U P H 1
O6B O 0.9701(6) 0.3525(9) 0.7276(5) 0.081(4) Uani 0.366(8) 1 d D U P H 2
O7B O 0.8920(4) 0.3912(11) 0.6243(11) 0.111(4) Uani 0.366(8) 1 d D U P H 2
O9B O 0.9515(7) 0.2660(6) 0.5996(9) 0.118(5) Uani 0.366(8) 1 d D U P H 2
O8 O 0.9889(3) 0.4162(5) 0.5960(4) 0.145(3) Uani 1 1 d D U . . .
O10 O 0.7345(2) 0.4648(3) 0.4857(3) 0.0649(12) Uani 1 1 d . . . . .
O11 O 0.77277(17) 0.6093(3) 0.4368(3) 0.0553(10) Uani 1 1 d . . . . .
O12 O 0.7078(2) 0.6069(3) 0.5552(3) 0.0654(12) Uani 1 1 d . . . . .
O13 O 0.67093(18) 0.5724(3) 0.4054(3) 0.0660(12) Uani 1 1 d . . . . .
O14 O 0.49692(18) 0.6182(3) 0.2287(3) 0.0512(10) Uani 1 1 d . . . . .
O15 O 0.45095(19) 0.7301(3) 0.3145(3) 0.0619(12) Uani 1 1 d . . . . .
O16 O 0.5452(3) 0.6663(3) 0.3662(3) 0.0911(18) Uani 1 1 d . . . . .
O17 O 0.53693(19) 0.7692(3) 0.2406(3) 0.0672(13) Uani 1 1 d . . . . .
Cl5 Cl 0.76865(7) 0.85844(10) 0.46952(9) 0.0447(3) Uani 1 1 d . . . I 1
O18 O 0.7524(3) 0.9536(3) 0.4872(4) 0.0931(17) Uani 1 1 d . . . I 1
O19 O 0.8255(2) 0.8577(4) 0.4295(4) 0.0999(19) Uani 1 1 d . . . I 1
O20 O 0.7740(3) 0.8081(4) 0.5517(3) 0.0971(19) Uani 1 1 d . . . I 1
O21 O 0.7249(2) 0.8141(3) 0.4074(3) 0.0730(13) Uani 1 1 d . . . I 1
O22 O 0.3702(2) 0.6235(4) 0.4267(3) 0.0837(15) Uani 1 1 d . . . . .
H7 H 0.338188 0.612659 0.453207 0.126 Uiso 1 1 d R U . . .
H8 H 0.359018 0.661559 0.383747 0.126 Uiso 1 1 d R U . . .
O23 O 0.4363(2) 0.4487(4) 0.4272(4) 0.0988(19) Uani 1 1 d . . . . .
H9 H 0.428720 0.507290 0.433452 0.148 Uiso 1 1 d R U . . .
H10 H 0.402460 0.424560 0.407852 0.148 Uiso 1 1 d R U . . .
O24 O 0.8864(3) 0.6705(10) 0.5617(6) 0.092(3) Uani 0.81(2) 1 d . U P J 1
H11 H 0.894007 0.630004 0.522362 0.110 Uiso 0.81(2) 1 d R U P J 1
H12 H 0.875747 0.725094 0.544043 0.110 Uiso 0.81(2) 1 d R U P J 1
O24A O 0.8791(15) 0.614(4) 0.587(2) 0.087(5) Uani 0.19(2) 1 d . U P J 2
H13 H 0.868458 0.668984 0.569621 0.104 Uiso 0.19(2) 1 d R U P J 2
H14 H 0.886718 0.573894 0.547921 0.104 Uiso 0.19(2) 1 d R U P J 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
C1 N1 1.354(6) . ?
C1 N3 1.344(6) . ?
C1 N4 1.343(6) . ?
C2 N2 1.343(6) . ?
C2 N3 1.328(6) . ?
C2 N5 1.332(6) . ?
C3 H 0.9700 . ?
C3 HA 0.9700 . ?
C3 C4 1.482(6) . ?
C3 N5 1.445(5) . ?
C4 N6 1.298(5) . ?
C4 N9 1.349(5) . ?
C5 N7 1.331(5) . ?
C5 N8 1.321(6) . ?
C5 N9 1.365(5) . ?
C6 N16 1.365(5) . ?
C6 N18 1.324(5) . ?
C6 N19 1.324(5) . ?
C7 C8 1.486(6) . ?
C7 N16 1.357(5) . ?
C7 N17 1.297(5) . ?
C8 HB 0.9700 . ?
C8 HC 0.9700 . ?
C8 N15 1.445(5) . ?
C9 N12 1.350(5) . ?
C9 N13 1.328(6) . ?
C9 N15 1.345(5) . ?
C10 N11 1.363(5) . ?
C10 N13 1.351(5) . ?
C10 N14 1.333(5) . ?
C11 N26 1.322(5) . ?
C11 N27 1.364(5) . ?
C11 N30 1.327(5) . ?
C12 C13 1.478(6) . ?
C12 N27 1.351(5) . ?
C12 N29 1.292(5) . ?
C13 HD 0.9700 . ?
C13 HE 0.9700 . ?
C13 N23 1.443(6) . ?
C14 N21 1.333(6) . ?
C14 N23 1.334(6) . ?
C14 N24 1.351(6) . ?
C15 N21 1.350(6) . ?
C15 N22 1.345(6) . ?
C15 N25 1.321(6) . ?
Cl1 O1 1.434(3) . ?
Cl1 O2 1.445(3) . ?
Cl1 O3 1.424(3) . ?
Cl1 O4 1.430(3) . ?
Cu1 N4 1.993(4) . ?
Cu1 N6 1.951(3) . ?
Cu1 N18 1.970(3) . ?
Cu1 O1 2.360(3) . ?
Cu1 O5 2.021(3) . ?
Cu2 N14 1.995(3) . ?
Cu2 N17 1.940(3) . ?
Cu2 N30 1.960(3) . ?
Cu2 O5 2.012(3) . ?
Cu2 O25 2.398(4) . ?
Cu3 N7 1.962(3) . ?
Cu3 N22 2.018(3) . ?
Cu3 N29 1.959(3) . ?
Cu3 O2 2.395(3) . ?
Cu3 O5 2.039(3) . ?
N1 HF 0.8600 . ?
N1 HG 0.8600 . ?
N2 HH 0.8600 . ?
N2 HI 0.8600 . ?
N4 N5 1.408(5) . ?
N6 N7 1.397(5) . ?
N8 HJ 0.8600 . ?
N8 HK 0.8600 . ?
N9 N10 1.398(5) . ?
N10 HL 0.885(19) . ?
N10 HM 0.89(2) . ?
N11 HN 0.8600 . ?
N11 HO 0.8600 . ?
N12 HP 0.8600 . ?
N12 HQ 0.8600 . ?
N14 N15 1.402(5) . ?
N16 N20 1.399(5) . ?
N17 N18 1.400(5) . ?
N19 HR 0.8600 . ?
N19 HS 0.8600 . ?
N20 HT 0.890(19) . ?
N20 HU 0.886(19) . ?
N22 N23 1.410(5) . ?
N24 HV 0.8600 . ?
N24 HW 0.8600 . ?
N25 HX 0.8600 . ?
N25 HY 0.8600 . ?
N26 HZ 0.8600 . ?
N26 H1 0.8600 . ?
N27 N28 1.398(5) . ?
N28 H2 0.883(19) . ?
N28 H3 0.885(19) . ?
N29 N30 1.393(4) . ?
O5 H4 0.8520 . ?
O25 H5 0.8531 . ?
O25 H6 0.8528 . ?
Cl2 O6A 1.422(6) . ?
Cl2 O7A 1.392(6) . ?
Cl2 O9A 1.349(6) . ?
Cl2 O6B 1.480(8) . ?
Cl2 O7B 1.363(9) . ?
Cl2 O9B 1.303(9) . ?
Cl2 O8 1.382(6) . ?
Cl3 O10 1.446(4) . ?
Cl3 O11 1.440(4) . ?
Cl3 O12 1.418(4) . ?
Cl3 O13 1.418(4) . ?
Cl4 O14 1.414(4) . ?
Cl4 O15 1.421(4) . ?
Cl4 O16 1.411(4) . ?
Cl4 O17 1.445(4) . ?
Cl5 O18 1.420(5) . ?
Cl5 O19 1.431(5) . ?
Cl5 O20 1.397(4) . ?
Cl5 O21 1.419(4) . ?
O22 H7 0.8499 . ?
O22 H8 0.8500 . ?
O23 H9 0.8501 . ?
O23 H10 0.8501 . ?
O24 H11 0.8402 . ?
O24 H12 0.8399 . ?
O24A H13 0.8400 . ?
O24A H14 0.8402 . ?

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
N3 C1 N1 121.6(4) . . ?
N4 C1 N1 123.4(4) . . ?
N4 C1 N3 114.9(4) . . ?
N3 C2 N2 124.8(4) . . ?
N3 C2 N5 111.7(4) . . ?
N5 C2 N2 123.5(4) . . ?
H C3 HA 108.1 . . ?
C4 C3 H 109.5 . . ?
C4 C3 HA 109.5 . . ?
N5 C3 H 109.5 . . ?
N5 C3 HA 109.5 . . ?
N5 C3 C4 110.7(3) . . ?
N6 C4 C3 125.4(4) . . ?
N6 C4 N9 109.5(4) . . ?
N9 C4 C3 125.1(4) . . ?
N7 C5 N9 108.5(4) . . ?
N8 C5 N7 127.2(4) . . ?
N8 C5 N9 124.3(4) . . ?
N18 C6 N16 108.7(4) . . ?
N18 C6 N19 127.7(4) . . ?
N19 C6 N16 123.5(4) . . ?
N16 C7 C8 124.9(4) . . ?
N17 C7 C8 126.0(4) . . ?
N17 C7 N16 108.9(4) . . ?
C7 C8 HB 109.3 . . ?
C7 C8 HC 109.3 . . ?
HB C8 HC 107.9 . . ?
N15 C8 C7 111.7(3) . . ?
N15 C8 HB 109.3 . . ?
N15 C8 HC 109.3 . . ?
N13 C9 N12 125.8(4) . . ?
N13 C9 N15 110.9(4) . . ?
N15 C9 N12 123.2(4) . . ?
N13 C10 N11 122.0(4) . . ?
N14 C10 N11 123.4(4) . . ?
N14 C10 N13 114.6(4) . . ?
N26 C11 N27 122.9(4) . . ?
N26 C11 N30 128.2(4) . . ?
N30 C11 N27 108.8(3) . . ?
N27 C12 C13 125.6(4) . . ?
N29 C12 C13 124.6(4) . . ?
N29 C12 N27 109.8(4) . . ?
C12 C13 HD 109.8 . . ?
C12 C13 HE 109.8 . . ?
HD C13 HE 108.2 . . ?
N23 C13 C12 109.4(4) . . ?
N23 C13 HD 109.8 . . ?
N23 C13 HE 109.8 . . ?
N21 C14 N23 111.6(4) . . ?
N21 C14 N24 125.1(4) . . ?
N23 C14 N24 123.2(4) . . ?
N22 C15 N21 115.2(4) . . ?
N25 C15 N21 122.8(4) . . ?
N25 C15 N22 122.0(4) . . ?
O1 Cl1 O2 108.1(2) . . ?
O3 Cl1 O1 109.4(2) . . ?
O3 Cl1 O2 109.3(2) . . ?
O3 Cl1 O4 110.9(2) . . ?
O4 Cl1 O1 109.3(2) . . ?
O4 Cl1 O2 109.8(2) . . ?
N4 Cu1 O1 88.13(13) . . ?
N4 Cu1 O5 173.33(13) . . ?
N6 Cu1 N4 88.45(14) . . ?
N6 Cu1 N18 164.36(15) . . ?
N6 Cu1 O1 103.92(14) . . ?
N6 Cu1 O5 85.26(12) . . ?
N18 Cu1 N4 98.09(14) . . ?
N18 Cu1 O1 90.54(14) . . ?
N18 Cu1 O5 88.55(13) . . ?
O5 Cu1 O1 91.21(11) . . ?
N14 Cu2 O5 169.90(13) . . ?
N14 Cu2 O25 93.33(15) . . ?
N17 Cu2 N14 87.94(14) . . ?
N17 Cu2 N30 173.24(14) . . ?
N17 Cu2 O5 87.37(12) . . ?
N17 Cu2 O25 88.54(14) . . ?
N30 Cu2 N14 96.67(14) . . ?
N30 Cu2 O5 88.81(12) . . ?
N30 Cu2 O25 86.26(14) . . ?
O5 Cu2 O25 95.49(13) . . ?
N7 Cu3 N22 97.78(14) . . ?
N7 Cu3 O2 95.85(14) . . ?
N7 Cu3 O5 85.51(13) . . ?
N22 Cu3 O2 88.63(13) . . ?
N22 Cu3 O5 175.62(13) . . ?
N29 Cu3 N7 161.67(15) . . ?
N29 Cu3 N22 90.84(14) . . ?
N29 Cu3 O2 100.52(14) . . ?
N29 Cu3 O5 86.82(12) . . ?
O5 Cu3 O2 88.17(11) . . ?
C1 N1 HF 120.0 . . ?
C1 N1 HG 120.0 . . ?
HF N1 HG 120.0 . . ?
C2 N2 HH 120.0 . . ?
C2 N2 HI 120.0 . . ?
HH N2 HI 120.0 . . ?
C2 N3 C1 103.4(4) . . ?
C1 N4 Cu1 130.5(3) . . ?
C1 N4 N5 101.7(3) . . ?
N5 N4 Cu1 121.5(3) . . ?
C2 N5 C3 129.5(4) . . ?
C2 N5 N4 108.2(4) . . ?
N4 N5 C3 122.2(3) . . ?
C4 N6 Cu1 123.7(3) . . ?
C4 N6 N7 108.3(3) . . ?
N7 N6 Cu1 123.6(2) . . ?
C5 N7 Cu3 134.5(3) . . ?
C5 N7 N6 106.5(3) . . ?
N6 N7 Cu3 117.4(2) . . ?
C5 N8 HJ 120.0 . . ?
C5 N8 HK 120.0 . . ?
HJ N8 HK 120.0 . . ?
C4 N9 C5 107.1(3) . . ?
C4 N9 N10 124.2(4) . . ?
C5 N9 N10 128.5(4) . . ?
N9 N10 HL 107(3) . . ?
N9 N10 HM 109(3) . . ?
HL N10 HM 114(5) . . ?
C10 N11 HN 120.0 . . ?
C10 N11 HO 120.0 . . ?
HN N11 HO 120.0 . . ?
C9 N12 HP 120.0 . . ?
C9 N12 HQ 120.0 . . ?
HP N12 HQ 120.0 . . ?
C9 N13 C10 103.8(3) . . ?
C10 N14 Cu2 133.3(3) . . ?
C10 N14 N15 102.5(3) . . ?
N15 N14 Cu2 122.9(3) . . ?
C9 N15 C8 128.8(4) . . ?
C9 N15 N14 108.1(3) . . ?
N14 N15 C8 123.2(3) . . ?
C6 N16 N20 127.4(4) . . ?
C7 N16 C6 107.2(3) . . ?
C7 N16 N20 125.4(4) . . ?
C7 N17 Cu2 124.7(3) . . ?
C7 N17 N18 108.7(3) . . ?
N18 N17 Cu2 124.4(3) . . ?
C6 N18 Cu1 134.8(3) . . ?
C6 N18 N17 106.5(3) . . ?
N17 N18 Cu1 117.5(2) . . ?
C6 N19 HR 120.0 . . ?
C6 N19 HS 120.0 . . ?
HR N19 HS 120.0 . . ?
N16 N20 HT 107(3) . . ?
N16 N20 HU 101(3) . . ?
HT N20 HU 116(5) . . ?
C14 N21 C15 103.2(4) . . ?
C15 N22 Cu3 130.5(3) . . ?
C15 N22 N23 101.4(3) . . ?
N23 N22 Cu3 117.7(2) . . ?
C14 N23 C13 130.0(4) . . ?
C14 N23 N22 108.6(3) . . ?
N22 N23 C13 120.3(3) . . ?
C14 N24 HV 120.0 . . ?
C14 N24 HW 120.0 . . ?
HV N24 HW 120.0 . . ?
C15 N25 HX 120.0 . . ?
C15 N25 HY 120.0 . . ?
HX N25 HY 120.0 . . ?
C11 N26 HZ 120.0 . . ?
C11 N26 H1 120.0 . . ?
HZ N26 H1 120.0 . . ?
C11 N27 N28 123.8(3) . . ?
C12 N27 C11 106.6(3) . . ?
C12 N27 N28 129.0(3) . . ?
N27 N28 H2 105(3) . . ?
N27 N28 H3 108(3) . . ?
H2 N28 H3 110(4) . . ?
C12 N29 Cu3 125.1(3) . . ?
C12 N29 N30 108.3(3) . . ?
N30 N29 Cu3 124.1(2) . . ?
C11 N30 Cu2 135.0(3) . . ?
C11 N30 N29 106.4(3) . . ?
N29 N30 Cu2 117.8(2) . . ?
Cl1 O1 Cu1 122.1(2) . . ?
Cl1 O2 Cu3 124.37(19) . . ?
Cu1 O5 Cu3 113.80(13) . . ?
Cu1 O5 H4 105.5 . . ?
Cu2 O5 Cu1 115.55(13) . . ?
Cu2 O5 Cu3 115.09(13) . . ?
Cu2 O5 H4 107.5 . . ?
Cu3 O5 H4 96.9 . . ?
Cu2 O25 H5 108.8 . . ?
Cu2 O25 H6 109.4 . . ?
H5 O25 H6 104.4 . . ?
O7A Cl2 O6A 107.3(4) . . ?
O9A Cl2 O6A 108.7(5) . . ?
O9A Cl2 O7A 110.8(4) . . ?
O9A Cl2 O8 114.7(4) . . ?
O7B Cl2 O6B 105.9(6) . . ?
O7B Cl2 O8 109.7(6) . . ?
O9B Cl2 O6B 107.8(6) . . ?
O9B Cl2 O7B 115.1(6) . . ?
O9B Cl2 O8 116.1(6) . . ?
O8 Cl2 O6A 105.3(4) . . ?
O8 Cl2 O7A 109.6(4) . . ?
O8 Cl2 O6B 100.6(5) . . ?
O11 Cl3 O10 108.6(3) . . ?
O12 Cl3 O10 110.2(3) . . ?
O12 Cl3 O11 110.3(3) . . ?
O12 Cl3 O13 110.7(3) . . ?
O13 Cl3 O10 108.5(3) . . ?
O13 Cl3 O11 108.5(3) . . ?
O14 Cl4 O15 109.0(3) . . ?
O14 Cl4 O17 107.7(3) . . ?
O15 Cl4 O17 108.9(3) . . ?
O16 Cl4 O14 109.6(3) . . ?
O16 Cl4 O15 111.3(3) . . ?
O16 Cl4 O17 110.3(3) . . ?
O18 Cl5 O19 109.0(3) . . ?
O20 Cl5 O18 109.2(3) . . ?
O20 Cl5 O19 109.6(4) . . ?
O20 Cl5 O21 109.6(3) . . ?
O21 Cl5 O18 111.4(3) . . ?
O21 Cl5 O19 107.9(3) . . ?
H7 O22 H8 104.5 . . ?
H9 O23 H10 104.5 . . ?
H11 O24 H12 118.7 . . ?
H13 O24A H14 118.7 . . ?

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
C1 N4 N5 C2 2.3(4) . . . . ?
C1 N4 N5 C3 179.1(4) . . . . ?
C3 C4 N6 Cu1 -25.0(6) . . . . ?
C3 C4 N6 N7 177.9(4) . . . . ?
C3 C4 N9 C5 -178.6(4) . . . . ?
C3 C4 N9 N10 5.9(7) . . . . ?
C4 C3 N5 C2 -130.8(5) . . . . ?
C4 C3 N5 N4 53.2(5) . . . . ?
C4 N6 N7 C5 1.3(5) . . . . ?
C4 N6 N7 Cu3 169.3(3) . . . . ?
C7 C8 N15 C9 -136.9(4) . . . . ?
C7 C8 N15 N14 43.4(5) . . . . ?
C7 N17 N18 C6 1.0(4) . . . . ?
C7 N17 N18 Cu1 170.5(3) . . . . ?
C8 C7 N16 C6 176.6(4) . . . . ?
C8 C7 N16 N20 -4.9(6) . . . . ?
C8 C7 N17 Cu2 -13.2(6) . . . . ?
C8 C7 N17 N18 -176.9(4) . . . . ?
C10 N14 N15 C8 -176.8(4) . . . . ?
C10 N14 N15 C9 3.5(4) . . . . ?
C12 C13 N23 C14 -127.9(4) . . . . ?
C12 C13 N23 N22 65.7(5) . . . . ?
C12 N29 N30 C11 1.3(4) . . . . ?
C12 N29 N30 Cu2 172.8(3) . . . . ?
C13 C12 N27 C11 177.6(4) . . . . ?
C13 C12 N27 N28 -11.4(7) . . . . ?
C13 C12 N29 Cu3 -16.0(6) . . . . ?
C13 C12 N29 N30 -178.7(4) . . . . ?
C15 N22 N23 C13 169.3(4) . . . . ?
C15 N22 N23 C14 0.2(4) . . . . ?
Cu1 N4 N5 C2 157.1(3) . . . . ?
Cu1 N4 N5 C3 -26.1(5) . . . . ?
Cu1 N6 N7 C5 -155.8(3) . . . . ?
Cu1 N6 N7 Cu3 12.2(4) . . . . ?
Cu2 N14 N15 C8 -8.2(5) . . . . ?
Cu2 N14 N15 C9 172.1(3) . . . . ?
Cu2 N17 N18 C6 -162.6(3) . . . . ?
Cu2 N17 N18 Cu1 6.8(4) . . . . ?
Cu3 N22 N23 C13 -42.0(4) . . . . ?
Cu3 N22 N23 C14 148.9(3) . . . . ?
Cu3 N29 N30 C11 -161.5(3) . . . . ?
Cu3 N29 N30 Cu2 10.0(4) . . . . ?
N1 C1 N3 C2 178.9(4) . . . . ?
N1 C1 N4 Cu1 28.5(7) . . . . ?
N1 C1 N4 N5 -180.0(4) . . . . ?
N2 C2 N3 C1 -178.8(5) . . . . ?
N2 C2 N5 C3 1.1(8) . . . . ?
N2 C2 N5 N4 177.6(4) . . . . ?
N3 C1 N4 Cu1 -153.6(3) . . . . ?
N3 C1 N4 N5 -2.0(5) . . . . ?
N3 C2 N5 C3 -178.5(4) . . . . ?
N3 C2 N5 N4 -2.0(5) . . . . ?
N4 C1 N3 C2 0.9(5) . . . . ?
N5 C2 N3 C1 0.7(5) . . . . ?
N5 C3 C4 N6 -26.6(6) . . . . ?
N5 C3 C4 N9 152.2(4) . . . . ?
N6 C4 N9 C5 0.3(5) . . . . ?
N6 C4 N9 N10 -175.1(4) . . . . ?
N7 C5 N9 C4 0.5(5) . . . . ?
N7 C5 N9 N10 175.7(4) . . . . ?
N8 C5 N7 Cu3 15.6(7) . . . . ?
N8 C5 N7 N6 -179.5(4) . . . . ?
N8 C5 N9 C4 178.9(4) . . . . ?
N8 C5 N9 N10 -5.9(7) . . . . ?
N9 C4 N6 Cu1 156.1(3) . . . . ?
N9 C4 N6 N7 -1.0(5) . . . . ?
N9 C5 N7 Cu3 -166.1(3) . . . . ?
N9 C5 N7 N6 -1.1(5) . . . . ?
N11 C10 N13 C9 -177.7(4) . . . . ?
N11 C10 N14 Cu2 8.8(7) . . . . ?
N11 C10 N14 N15 175.6(4) . . . . ?
N12 C9 N13 C10 179.1(4) . . . . ?
N12 C9 N15 C8 -0.5(7) . . . . ?
N12 C9 N15 N14 179.2(4) . . . . ?
N13 C9 N15 C8 176.7(4) . . . . ?
N13 C9 N15 N14 -3.6(5) . . . . ?
N13 C10 N14 Cu2 -169.2(3) . . . . ?
N13 C10 N14 N15 -2.4(5) . . . . ?
N14 C10 N13 C9 0.4(5) . . . . ?
N15 C9 N13 C10 2.0(5) . . . . ?
N16 C6 N18 Cu1 -167.2(3) . . . . ?
N16 C6 N18 N17 -0.5(4) . . . . ?
N16 C7 C8 N15 151.5(4) . . . . ?
N16 C7 N17 Cu2 162.4(3) . . . . ?
N16 C7 N17 N18 -1.2(4) . . . . ?
N17 C7 C8 N15 -33.5(6) . . . . ?
N17 C7 N16 C6 0.9(5) . . . . ?
N17 C7 N16 N20 179.4(4) . . . . ?
N18 C6 N16 C7 -0.2(4) . . . . ?
N18 C6 N16 N20 -178.7(4) . . . . ?
N19 C6 N16 C7 175.9(4) . . . . ?
N19 C6 N16 N20 -2.5(7) . . . . ?
N19 C6 N18 Cu1 16.8(7) . . . . ?
N19 C6 N18 N17 -176.4(4) . . . . ?
N21 C14 N23 C13 -167.7(4) . . . . ?
N21 C14 N23 N22 0.0(5) . . . . ?
N21 C15 N22 Cu3 -143.1(3) . . . . ?
N21 C15 N22 N23 -0.3(5) . . . . ?
N22 C15 N21 C14 0.3(5) . . . . ?
N23 C14 N21 C15 -0.2(5) . . . . ?
N24 C14 N21 C15 -177.0(4) . . . . ?
N24 C14 N23 C13 9.3(7) . . . . ?
N24 C14 N23 N22 176.9(4) . . . . ?
N25 C15 N21 C14 -179.7(4) . . . . ?
N25 C15 N22 Cu3 36.9(6) . . . . ?
N25 C15 N22 N23 179.7(4) . . . . ?
N26 C11 N27 C12 -179.5(4) . . . . ?
N26 C11 N27 N28 8.9(6) . . . . ?
N26 C11 N30 Cu2 10.0(7) . . . . ?
N26 C11 N30 N29 179.3(4) . . . . ?
N27 C11 N30 Cu2 -171.0(3) . . . . ?
N27 C11 N30 N29 -1.7(4) . . . . ?
N27 C12 C13 N23 148.2(4) . . . . ?
N27 C12 N29 Cu3 162.2(3) . . . . ?
N27 C12 N29 N30 -0.5(4) . . . . ?
N29 C12 C13 N23 -33.9(6) . . . . ?
N29 C12 N27 C11 -0.6(4) . . . . ?
N29 C12 N27 N28 170.4(4) . . . . ?
N30 C11 N27 C12 1.4(4) . . . . ?
N30 C11 N27 N28 -170.1(4) . . . . ?
O1 Cl1 O2 Cu3 72.3(3) . . . . ?
O2 Cl1 O1 Cu1 -51.2(3) . . . . ?
O3 Cl1 O1 Cu1 67.7(3) . . . . ?
O3 Cl1 O2 Cu3 -46.7(3) . . . . ?
O4 Cl1 O1 Cu1 -170.7(2) . . . . ?
O4 Cl1 O2 Cu3 -168.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
