# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gaz1_sq
_database_code_depnum_ccdc_archive 'CCDC 2039820'
loop_
_audit_author_name
_audit_author_address
Natalia
;Postdoc
India
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'gaz1_sq (Sreenath)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H55 Cu4 In N8 O12[+ solvent]'
_chemical_formula_sum            'C56 H55 Cu4 In N8 O12'
_chemical_formula_weight         1401.06

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_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, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   31.8006(17)
_cell_length_b                   31.8006(17)
_cell_length_c                   31.3820(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31736(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    14471
_cell_measurement_theta_min      1.572
_cell_measurement_theta_max      25.351

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             11328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.390
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            53739
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14471
_reflns_number_gt                8108
_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       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0937P)²+103.4805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2704 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(9)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         14471
_refine_ls_number_parameters     738
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2081
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT342_gaz1_sq             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02069 Ang.  
RESPONSE: Partly disordered methyl groups in the MOF structure
;
# end Validation Reply Form

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
In1 In 0.24665(3) 0.25690(3) 0.49905(3) 0.0517(3) Uani 1 1 d . U . . .
Cu1 Cu 0.48225(6) 0.33649(7) 0.33185(5) 0.0677(6) Uani 1 1 d . U . . .
Cu2 Cu 0.52618(5) 0.33540(7) 0.41924(5) 0.0639(6) Uani 1 1 d . U . . .
Cu3 Cu 0.14256(7) 0.52625(6) 0.57876(5) 0.0674(6) Uani 1 1 d . U . . .
Cu4 Cu 0.14118(7) 0.48283(6) 0.66598(5) 0.0646(5) Uani 1 1 d . U . . .
O1 O 0.5386(3) 0.3314(3) 0.3582(2) 0.052(2) Uani 1 1 d . U . . .
O2 O 0.4696(3) 0.3331(4) 0.3930(3) 0.066(3) Uani 1 1 d . U . . .
O3 O 0.6892(3) 0.2678(3) 0.2438(3) 0.063(2) Uani 1 1 d . U . . .
O4 O 0.7156(3) 0.2593(3) 0.3064(3) 0.050(2) Uani 1 1 d . U . . .
O5 O 0.2901(3) 0.2702(3) 0.4443(3) 0.060(2) Uani 1 1 d . U . . .
O6 O 0.3141(3) 0.2792(3) 0.5088(3) 0.055(2) Uani 1 1 d . U . . .
O7 O 0.2203(3) 0.3230(3) 0.4912(3) 0.060(2) Uani 1 1 d . U . . .
O8 O 0.2311(3) 0.2987(3) 0.5566(3) 0.052(2) Uani 1 1 d . U . . .
O9 O 0.1423(3) 0.4690(3) 0.6057(3) 0.061(2) Uani 1 1 d . U . . .
O10 O 0.1448(3) 0.5394(3) 0.6396(3) 0.067(3) Uani 1 1 d . U . . .
O11 O 0.2420(3) 0.7069(3) 0.6882(3) 0.058(2) Uani 1 1 d . U . . .
O12 O 0.2336(3) 0.6796(3) 0.7529(3) 0.065(3) Uani 1 1 d . U . . .
N1 N 0.5041(4) 0.3338(5) 0.2740(4) 0.068(4) Uani 1 1 d . U . . .
N2 N 0.5856(4) 0.3279(5) 0.4368(3) 0.066(3) Uani 1 1 d . U . . .
N3 N 0.5025(4) 0.3356(4) 0.4770(3) 0.057(3) Uani 1 1 d . U . . .
N4 N 0.4243(4) 0.3303(6) 0.3150(4) 0.094(5) Uani 1 1 d . U . . .
N5 N 0.1446(5) 0.5031(4) 0.5216(4) 0.080(4) Uani 1 1 d . U . . .
N6 N 0.1450(4) 0.4238(4) 0.6827(3) 0.061(3) Uani 1 1 d . U . . .
N7 N 0.1436(4) 0.5059(4) 0.7228(3) 0.060(3) Uani 1 1 d . U . . .
N8 N 0.1489(5) 0.5850(4) 0.5621(4) 0.076(4) Uani 1 1 d . U . . .
C1 C 0.4378(5) 0.3299(9) 0.2359(5) 0.107(6) Uani 1 1 d . U . . .
C2 C 0.4140(7) 0.3401(10) 0.1944(5) 0.167(12) Uani 1 1 d . U . . .
H2A H 0.413145 0.370631 0.190293 0.250 Uiso 1 1 calc R U . . .
H2B H 0.385291 0.329128 0.196217 0.250 Uiso 1 1 calc R U . . .
H2C H 0.428560 0.326992 0.170268 0.250 Uiso 1 1 calc R U . . .
C3 C 0.4406(8) 0.2821(9) 0.2382(6) 0.157(8) Uani 1 1 d . U . . .
H3A H 0.412267 0.270192 0.240735 0.235 Uiso 1 1 calc R U . . .
H3B H 0.457375 0.273900 0.263030 0.235 Uiso 1 1 calc R U . . .
H3C H 0.453971 0.271335 0.212218 0.235 Uiso 1 1 calc R U . . .
C4 C 0.4790(5) 0.3456(6) 0.2396(5) 0.085(5) Uani 1 1 d . U . . .
H4 H 0.489703 0.364332 0.218621 0.102 Uiso 1 1 calc R U . . .
C5 C 0.5416(5) 0.3224(5) 0.2658(4) 0.059(4) Uani 1 1 d . U . . .
H5 H 0.548832 0.321894 0.236408 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5755(4) 0.3100(5) 0.2952(4) 0.053(3) Uani 1 1 d . U . . .
C7 C 0.6109(4) 0.2948(4) 0.2772(4) 0.054(3) Uani 1 1 d . U . . .
H7 H 0.612301 0.291708 0.247159 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6465(4) 0.2832(4) 0.3025(4) 0.054(3) Uani 1 1 d . U . . .
C9 C 0.6427(4) 0.2905(4) 0.3463(4) 0.054(3) Uani 1 1 d . U . . .
H9 H 0.665986 0.283449 0.363845 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6084(4) 0.3069(5) 0.3653(4) 0.057(3) Uani 1 1 d . U . . .
C11 C 0.5720(4) 0.3168(5) 0.3403(4) 0.054(3) Uani 1 1 d . U . . .
C12 C 0.6121(4) 0.3131(5) 0.4118(4) 0.061(4) Uani 1 1 d . U . . .
H12 H 0.638086 0.304736 0.424161 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6009(5) 0.3403(6) 0.4781(4) 0.073(4) Uani 1 1 d . U . . .
H13A H 0.604423 0.371265 0.478437 0.088 Uiso 1 1 calc R U . . .
H13B H 0.628935 0.327582 0.482604 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5723(4) 0.3277(6) 0.5148(4) 0.069(4) Uani 1 1 d . U . . .
C15 C 0.5657(6) 0.2799(7) 0.5150(5) 0.099(5) Uani 1 1 d . U . . .
H15A H 0.535886 0.273580 0.519540 0.149 Uiso 1 1 calc R U . . .
H15B H 0.582367 0.267320 0.538028 0.149 Uiso 1 1 calc R U . . .
H15C H 0.574757 0.268132 0.487626 0.149 Uiso 1 1 calc R U . . .
C16 C 0.5917(5) 0.3406(7) 0.5563(4) 0.100(6) Uani 1 1 d . U . . .
H16A H 0.616353 0.322992 0.562054 0.151 Uiso 1 1 calc R U . . .
H16B H 0.571165 0.337181 0.579287 0.151 Uiso 1 1 calc R U . . .
H16C H 0.600388 0.370152 0.554641 0.151 Uiso 1 1 calc R U . . .
C17 C 0.5295(5) 0.3496(7) 0.5128(5) 0.091(5) Uani 1 1 d . U . . .
H17A H 0.514398 0.344432 0.539854 0.109 Uiso 1 1 calc R U . . .
H17B H 0.534097 0.380243 0.510233 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4661(5) 0.3253(5) 0.4847(4) 0.064(4) Uani 1 1 d . U . . .
H18 H 0.459373 0.323378 0.514095 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4322(5) 0.3156(5) 0.4562(4) 0.057(3) Uani 1 1 d . U . . .
C20 C 0.3950(4) 0.3026(5) 0.4739(4) 0.060(4) Uani 1 1 d . U . . .
H20 H 0.393380 0.300153 0.503999 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3582(4) 0.2924(4) 0.4492(4) 0.050(3) Uani 1 1 d . U . . .
C22 C 0.3635(4) 0.2985(4) 0.4064(4) 0.054(3) Uani 1 1 d . U . . .
H22 H 0.339863 0.292771 0.388833 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3984(5) 0.3118(5) 0.3867(4) 0.065(4) Uani 1 1 d . U . . .
C24 C 0.4374(5) 0.3221(5) 0.4119(4) 0.061(4) Uani 1 1 d . U . . .
C25 C 0.3954(6) 0.3159(7) 0.3393(5) 0.093(6) Uani 1 1 d . U . . .
H25 H 0.369950 0.307214 0.326248 0.112 Uiso 1 1 calc R U . . .
C26 C 0.4083(6) 0.3441(9) 0.2731(5) 0.141(9) Uani 1 1 d . U . . .
H26A H 0.405885 0.375108 0.272847 0.169 Uiso 1 1 calc R U . . .
H26B H 0.379921 0.332188 0.268506 0.169 Uiso 1 1 calc R U . . .
C27 C 0.6844(4) 0.2694(4) 0.2839(4) 0.054(3) Uani 1 1 d . U . . .
C28 C 0.3195(4) 0.2799(4) 0.4680(4) 0.046(3) Uani 1 1 d . U . . .
C29 C 0.2176(4) 0.3266(5) 0.5323(4) 0.054(3) Uani 1 1 d . U . . .
C30 C 0.1520(7) 0.5719(5) 0.4838(5) 0.093(5) Uani 1 1 d . U . . .
C31 C 0.2017(7) 0.5662(6) 0.4842(5) 0.111(6) Uani 1 1 d . U . . .
H31A H 0.210574 0.551579 0.458221 0.167 Uiso 1 1 calc R U . . .
H31B H 0.209894 0.549572 0.509172 0.167 Uiso 1 1 calc R U . . .
H31C H 0.215207 0.593836 0.485514 0.167 Uiso 1 1 calc R U . . .
C32 C 0.1386(8) 0.5923(6) 0.4402(5) 0.117(7) Uani 1 1 d . U . . .
H32A H 0.162660 0.607098 0.427777 0.175 Uiso 1 1 calc R U . . .
H32B H 0.115602 0.612243 0.445081 0.175 Uiso 1 1 calc R U . . .
H32C H 0.129156 0.570219 0.420618 0.175 Uiso 1 1 calc R U . . .
C33 C 0.1394(7) 0.5992(5) 0.5194(5) 0.095(5) Uani 1 1 d . U . . .
H33A H 0.153027 0.626870 0.515294 0.114 Uiso 1 1 calc R U . . .
H33B H 0.108655 0.603683 0.517464 0.114 Uiso 1 1 calc R U . . .
C34 C 0.1675(5) 0.6113(5) 0.5849(5) 0.074(4) Uani 1 1 d . U . . .
H34 H 0.175379 0.636974 0.571590 0.089 Uiso 1 1 calc R U . . .
C35 C 0.1787(5) 0.6065(4) 0.6311(4) 0.060(3) Uani 1 1 d . U . . .
C36 C 0.1993(5) 0.6383(5) 0.6521(5) 0.068(4) Uani 1 1 d . U . . .
H36 H 0.208246 0.661282 0.635026 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2079(4) 0.6407(5) 0.6924(4) 0.056(3) Uani 1 1 d . U . . .
C38 C 0.1938(5) 0.6060(4) 0.7202(4) 0.057(3) Uani 1 1 d . U . . .
H38 H 0.198205 0.607030 0.750069 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1742(5) 0.5722(4) 0.7018(4) 0.056(3) Uani 1 1 d . U . . .
C40 C 0.1667(5) 0.5701(5) 0.6577(5) 0.066(4) Uani 1 1 d . U . . .
C41 C 0.1616(5) 0.5425(5) 0.7303(4) 0.060(4) Uani 1 1 d . U . . .
H41 H 0.166500 0.548945 0.759415 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1307(6) 0.4814(5) 0.7595(4) 0.070(4) Uani 1 1 d . U . . .
H42A H 0.099634 0.479411 0.759769 0.084 Uiso 1 1 calc R U . . .
H42B H 0.139436 0.496359 0.785721 0.084 Uiso 1 1 calc R U . . .
C43 C 0.1491(6) 0.4369(5) 0.7604(5) 0.074(4) Uani 1 1 d . U . . .
C44 C 0.1977(6) 0.4412(6) 0.7594(5) 0.087(5) Uani 1 1 d . U . . .
H44A H 0.210475 0.413251 0.756558 0.130 Uiso 1 1 calc R U . . .
H44B H 0.207412 0.454323 0.785861 0.130 Uiso 1 1 calc R U . . .
H44C H 0.206007 0.458673 0.735076 0.130 Uiso 1 1 calc R U . . .
C45 C 0.1388(8) 0.4154(6) 0.8030(5) 0.122(8) Uani 1 1 d . U . . .
H45A H 0.121113 0.390658 0.797833 0.183 Uiso 1 1 calc R U . . .
H45B H 0.123667 0.435180 0.821463 0.183 Uiso 1 1 calc R U . . .
H45C H 0.164904 0.406670 0.817018 0.183 Uiso 1 1 calc R U . . .
C46 C 0.1336(6) 0.4093(5) 0.7260(4) 0.079(4) Uani 1 1 d . U . . .
H46A H 0.102631 0.407446 0.728030 0.095 Uiso 1 1 calc R U . . .
H46B H 0.145136 0.380721 0.730348 0.095 Uiso 1 1 calc R U . . .
C47 C 0.1610(7) 0.3961(6) 0.6573(5) 0.099(6) Uani 1 1 d . U . . .
H47 H 0.166730 0.369443 0.669675 0.119 Uiso 1 1 calc R U . . .
C48 C 0.1716(4) 0.4002(4) 0.6120(4) 0.050(3) Uani 1 1 d . U . . .
C49 C 0.1910(4) 0.3673(5) 0.5939(4) 0.055(3) Uani 1 1 d . U . . .
H49 H 0.199997 0.344584 0.611368 0.066 Uiso 1 1 calc R U . . .
C50 C 0.1983(5) 0.3655(5) 0.5509(4) 0.059(3) Uani 1 1 d . U . . .
C51 C 0.1856(5) 0.3995(5) 0.5250(4) 0.062(4) Uani 1 1 d . U . . .
H51 H 0.189159 0.397747 0.494968 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1687(5) 0.4339(5) 0.5420(4) 0.061(4) Uani 1 1 d . U . . .
C53 C 0.1615(5) 0.4351(5) 0.5879(4) 0.059(4) Uani 1 1 d . U . . .
C54 C 0.1547(5) 0.4656(5) 0.5130(4) 0.065(4) Uani 1 1 d . U . . .
H54 H 0.152739 0.457627 0.483858 0.078 Uiso 1 1 calc R U . . .
C55 C 0.1310(8) 0.5288(5) 0.4844(5) 0.108(6) Uani 1 1 d . U . . .
H55A H 0.100118 0.532493 0.485411 0.130 Uiso 1 1 calc R U . . .
H55B H 0.138015 0.513667 0.457793 0.130 Uiso 1 1 calc R U . . .
C56 C 0.2291(4) 0.6770(4) 0.7127(4) 0.051(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O5 2.246(9) . ?
In1 O3 2.260(9) 16_444 ?
In1 O12 2.261(9) 8_454 ?
In1 O4 2.263(8) 16_444 ?
In1 O7 2.276(9) . ?
In1 O6 2.280(8) . ?
In1 O8 2.294(8) . ?
In1 O11 2.339(8) 8_454 ?
In1 C29 2.618(14) . ?
In1 C28 2.618(13) . ?
In1 C56 2.642(13) 8_454 ?
In1 C27 2.651(14) 16_444 ?
Cu1 N4 1.926(13) . ?
Cu1 N1 1.946(11) . ?
Cu1 O2 1.964(9) . ?
Cu1 O1 1.981(9) . ?
Cu2 O1 1.959(8) . ?
Cu2 N3 1.963(11) . ?
Cu2 O2 1.981(9) . ?
Cu2 N2 1.982(12) . ?
Cu3 N5 1.939(12) . ?
Cu3 N8 1.949(14) . ?
Cu3 O10 1.955(9) . ?
Cu3 O9 2.008(10) . ?
Cu4 N7 1.929(10) . ?
Cu4 O9 1.943(8) . ?
Cu4 N6 1.954(12) . ?
Cu4 O10 1.984(10) . ?
O1 C11 1.290(15) . ?
O2 C24 1.233(15) . ?
O3 C27 1.268(15) . ?
O4 C27 1.259(15) . ?
O5 C28 1.236(14) . ?
O6 C28 1.292(14) . ?
O7 C29 1.297(14) . ?
O8 C29 1.246(15) . ?
O9 C53 1.360(16) . ?
O10 C40 1.326(17) . ?
O11 C56 1.288(14) . ?
O12 C56 1.272(14) . ?
N1 C5 1.274(17) . ?
N1 C4 1.395(18) . ?
N2 C12 1.245(16) . ?
N2 C13 1.440(16) . ?
N3 C18 1.226(17) . ?
N3 C17 1.481(17) . ?
N4 C25 1.28(2) . ?
N4 C26 1.478(19) . ?
N5 C54 1.262(18) . ?
N5 C55 1.491(19) . ?
N6 C47 1.29(2) . ?
N6 C46 1.479(17) . ?
N7 C41 1.319(18) . ?
N7 C42 1.450(17) . ?
N8 C34 1.250(18) . ?
N8 C33 1.446(18) . ?
C1 C4 1.41(2) . ?
C1 C3 1.53(3) . ?
C1 C2 1.54(2) . ?
C1 C26 1.56(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C5 C6 1.472(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.350(18) . ?
C6 C11 1.435(17) . ?
C7 C8 1.429(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(17) . ?
C8 C27 1.412(18) . ?
C9 C10 1.348(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.435(19) . ?
C10 C12 1.475(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.523(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.499(19) . ?
C14 C17 1.53(2) . ?
C14 C15 1.53(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.43(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(19) . ?
C19 C24 1.417(18) . ?
C20 C21 1.439(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(17) . ?
C21 C28 1.421(18) . ?
C22 C23 1.342(19) . ?
C22 H22 0.9500 . ?
C23 C25 1.49(2) . ?
C23 C24 1.505(19) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C29 C50 1.499(19) . ?
C30 C33 1.47(2) . ?
C30 C55 1.52(3) . ?
C30 C32 1.57(2) . ?
C30 C31 1.59(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.50(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(19) . ?
C35 C40 1.48(2) . ?
C36 C37 1.296(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.478(19) . ?
C37 C56 1.483(19) . ?
C38 C39 1.369(19) . ?
C38 H38 0.9500 . ?
C39 C41 1.360(19) . ?
C39 C40 1.406(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.53(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C46 1.47(2) . ?
C43 C45 1.54(2) . ?
C43 C44 1.55(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.47(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.342(18) . ?
C48 C53 1.381(19) . ?
C49 C50 1.371(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.41(2) . ?
C51 C52 1.332(19) . ?
C51 H51 0.9500 . ?
C52 C54 1.43(2) . ?
C52 C53 1.459(17) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
O5 In1 O3 86.6(3) . 16_444 ?
O5 In1 O12 133.1(3) . 8_454 ?
O3 In1 O12 88.4(4) 16_444 8_454 ?
O5 In1 O4 127.5(3) . 16_444 ?
O3 In1 O4 56.8(3) 16_444 16_444 ?
O12 In1 O4 86.3(3) 8_454 16_444 ?
O5 In1 O7 88.3(3) . . ?
O3 In1 O7 168.7(3) 16_444 . ?
O12 In1 O7 87.7(3) 8_454 . ?
O4 In1 O7 133.4(3) 16_444 . ?
O5 In1 O6 57.7(3) . . ?
O3 In1 O6 91.5(3) 16_444 . ?
O12 In1 O6 169.1(3) 8_454 . ?
O4 In1 O6 84.6(3) 16_444 . ?
O7 In1 O6 94.3(3) . . ?
O5 In1 O8 128.7(3) . . ?
O3 In1 O8 132.3(3) 16_444 . ?
O12 In1 O8 86.8(3) 8_454 . ?
O4 In1 O8 75.4(3) 16_444 . ?
O7 In1 O8 58.1(3) . . ?
O6 In1 O8 85.2(3) . . ?
O5 In1 O11 75.3(4) . 8_454 ?
O3 In1 O11 84.7(3) 16_444 8_454 ?
O12 In1 O11 57.8(3) 8_454 8_454 ?
O4 In1 O11 128.9(3) 16_444 8_454 ?
O7 In1 O11 84.2(3) . 8_454 ?
O6 In1 O11 133.0(3) . 8_454 ?
O8 In1 O11 130.0(3) . 8_454 ?
O5 In1 C29 111.3(4) . . ?
O3 In1 C29 160.0(4) 16_444 . ?
O12 In1 C29 85.6(4) 8_454 . ?
O4 In1 C29 103.7(4) 16_444 . ?
O7 In1 C29 29.7(3) . . ?
O6 In1 C29 90.9(4) . . ?
O8 In1 C29 28.4(3) . . ?
O11 In1 C29 107.8(4) 8_454 . ?
O5 In1 C28 28.1(3) . . ?
O3 In1 C28 88.6(4) 16_444 . ?
O12 In1 C28 161.2(3) 8_454 . ?
O4 In1 C28 107.5(4) 16_444 . ?
O7 In1 C28 91.6(4) . . ?
O6 In1 C28 29.6(3) . . ?
O8 In1 C28 108.7(4) . . ?
O11 In1 C28 103.4(4) 8_454 . ?
C29 In1 C28 102.9(4) . . ?
O5 In1 C56 104.4(4) . 8_454 ?
O3 In1 C56 84.2(4) 16_444 8_454 ?
O12 In1 C56 28.8(3) 8_454 8_454 ?
O4 In1 C56 107.3(4) 16_444 8_454 ?
O7 In1 C56 87.3(4) . 8_454 ?
O6 In1 C56 161.9(4) . 8_454 ?
O8 In1 C56 110.6(4) . 8_454 ?
O11 In1 C56 29.2(3) 8_454 8_454 ?
C29 In1 C56 99.2(4) . 8_454 ?
C28 In1 C56 132.4(4) . 8_454 ?
O5 In1 C27 108.1(4) . 16_444 ?
O3 In1 C27 28.5(4) 16_444 16_444 ?
O12 In1 C27 87.2(4) 8_454 16_444 ?
O4 In1 C27 28.3(3) 16_444 16_444 ?
O7 In1 C27 161.4(4) . 16_444 ?
O6 In1 C27 87.6(4) . 16_444 ?
O8 In1 C27 103.8(4) . 16_444 ?
O11 In1 C27 107.9(4) 8_454 16_444 ?
C29 In1 C27 131.9(4) . 16_444 ?
C28 In1 C27 98.9(4) . 16_444 ?
C56 In1 C27 96.7(4) 8_454 16_444 ?
N4 Cu1 N1 94.6(5) . . ?
N4 Cu1 O2 93.8(4) . . ?
N1 Cu1 O2 169.3(5) . . ?
N4 Cu1 O1 166.2(6) . . ?
N1 Cu1 O1 93.6(4) . . ?
O2 Cu1 O1 76.9(3) . . ?
O1 Cu2 N3 168.5(4) . . ?
O1 Cu2 O2 77.0(4) . . ?
N3 Cu2 O2 92.0(4) . . ?
O1 Cu2 N2 94.1(4) . . ?
N3 Cu2 N2 96.3(5) . . ?
O2 Cu2 N2 167.7(5) . . ?
N5 Cu3 N8 96.5(5) . . ?
N5 Cu3 O10 169.2(5) . . ?
N8 Cu3 O10 93.0(4) . . ?
N5 Cu3 O9 92.5(5) . . ?
N8 Cu3 O9 169.2(5) . . ?
O10 Cu3 O9 77.5(4) . . ?
N7 Cu4 O9 170.2(5) . . ?
N7 Cu4 N6 96.6(5) . . ?
O9 Cu4 N6 92.4(4) . . ?
N7 Cu4 O10 92.2(4) . . ?
O9 Cu4 O10 78.3(4) . . ?
N6 Cu4 O10 168.5(4) . . ?
C11 O1 Cu2 128.1(8) . . ?
C11 O1 Cu1 126.3(8) . . ?
Cu2 O1 Cu1 102.8(4) . . ?
C24 O2 Cu1 130.9(9) . . ?
C24 O2 Cu2 124.5(9) . . ?
Cu1 O2 Cu2 102.6(4) . . ?
C27 O3 In1 93.1(8) . 8_554 ?
C27 O4 In1 93.2(8) . 8_554 ?
C28 O5 In1 92.9(8) . . ?
C28 O6 In1 89.9(7) . . ?
C29 O7 In1 89.9(8) . . ?
C29 O8 In1 90.3(8) . . ?
C53 O9 Cu4 126.0(9) . . ?
C53 O9 Cu3 123.0(8) . . ?
Cu4 O9 Cu3 101.8(4) . . ?
C40 O10 Cu3 126.5(9) . . ?
C40 O10 Cu4 121.3(9) . . ?
Cu3 O10 Cu4 102.2(4) . . ?
C56 O11 In1 88.6(7) . 16_454 ?
C56 O12 In1 92.5(8) . 16_454 ?
C5 N1 C4 117.2(12) . . ?
C5 N1 Cu1 122.4(10) . . ?
C4 N1 Cu1 120.4(10) . . ?
C12 N2 C13 116.2(12) . . ?
C12 N2 Cu2 121.1(10) . . ?
C13 N2 Cu2 122.6(9) . . ?
C18 N3 C17 118.6(12) . . ?
C18 N3 Cu2 122.9(10) . . ?
C17 N3 Cu2 118.6(9) . . ?
C25 N4 C26 113.0(14) . . ?
C25 N4 Cu1 124.1(11) . . ?
C26 N4 Cu1 122.9(11) . . ?
C54 N5 C55 115.0(12) . . ?
C54 N5 Cu3 124.5(11) . . ?
C55 N5 Cu3 120.3(10) . . ?
C47 N6 C46 116.9(14) . . ?
C47 N6 Cu4 120.9(11) . . ?
C46 N6 Cu4 122.0(9) . . ?
C41 N7 C42 117.1(11) . . ?
C41 N7 Cu4 121.2(10) . . ?
C42 N7 Cu4 121.3(9) . . ?
C34 N8 C33 114.8(15) . . ?
C34 N8 Cu3 122.5(11) . . ?
C33 N8 Cu3 121.7(10) . . ?
C4 C1 C3 107.2(19) . . ?
C4 C1 C2 116.9(17) . . ?
C3 C1 C2 106(2) . . ?
C4 C1 C26 113.2(18) . . ?
C3 C1 C26 106.7(18) . . ?
C2 C1 C26 106.1(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C1 120.1(15) . . ?
N1 C4 H4 119.9 . . ?
C1 C4 H4 119.9 . . ?
N1 C5 C6 129.4(12) . . ?
N1 C5 H5 115.3 . . ?
C6 C5 H5 115.3 . . ?
C7 C6 C11 122.0(13) . . ?
C7 C6 C5 116.5(12) . . ?
C11 C6 C5 121.4(12) . . ?
C6 C7 C8 121.4(13) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C27 122.2(13) . . ?
C9 C8 C7 115.8(13) . . ?
C27 C8 C7 121.7(12) . . ?
C10 C9 C8 124.7(13) . . ?
C10 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
C9 C10 C11 119.6(12) . . ?
C9 C10 C12 115.2(13) . . ?
C11 C10 C12 125.2(12) . . ?
O1 C11 C10 120.3(12) . . ?
O1 C11 C6 123.3(12) . . ?
C10 C11 C6 116.5(12) . . ?
N2 C12 C10 128.2(13) . . ?
N2 C12 H12 115.9 . . ?
C10 C12 H12 115.9 . . ?
N2 C13 C14 114.0(12) . . ?
N2 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
C16 C14 C13 109.7(13) . . ?
C16 C14 C17 106.2(13) . . ?
C13 C14 C17 112.3(14) . . ?
C16 C14 C15 108.9(15) . . ?
C13 C14 C15 110.2(14) . . ?
C17 C14 C15 109.3(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C14 114.3(13) . . ?
N3 C17 H17A 108.7 . . ?
C14 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C14 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N3 C18 C19 130.2(13) . . ?
N3 C18 H18 114.9 . . ?
C19 C18 H18 114.9 . . ?
C20 C19 C24 122.8(13) . . ?
C20 C19 C18 117.6(12) . . ?
C24 C19 C18 119.5(13) . . ?
C19 C20 C21 123.5(12) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C22 C21 C28 123.7(13) . . ?
C22 C21 C20 113.3(12) . . ?
C28 C21 C20 122.9(12) . . ?
C23 C22 C21 126.9(14) . . ?
C23 C22 H22 116.5 . . ?
C21 C22 H22 116.5 . . ?
C22 C23 C25 115.7(13) . . ?
C22 C23 C24 120.5(12) . . ?
C25 C23 C24 123.8(13) . . ?
O2 C24 C19 127.6(14) . . ?
O2 C24 C23 119.5(12) . . ?
C19 C24 C23 112.9(12) . . ?
N4 C25 C23 125.4(16) . . ?
N4 C25 H25 117.3 . . ?
C23 C25 H25 117.3 . . ?
N4 C26 C1 111.9(16) . . ?
N4 C26 H26A 109.2 . . ?
C1 C26 H26A 109.2 . . ?
N4 C26 H26B 109.2 . . ?
C1 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O4 C27 O3 116.8(12) . . ?
O4 C27 C8 121.3(12) . . ?
O3 C27 C8 121.8(13) . . ?
O4 C27 In1 58.5(7) . 8_554 ?
O3 C27 In1 58.4(7) . 8_554 ?
C8 C27 In1 177.7(10) . 8_554 ?
O5 C28 O6 119.5(12) . . ?
O5 C28 C21 118.3(12) . . ?
O6 C28 C21 122.2(12) . . ?
O5 C28 In1 59.0(7) . . ?
O6 C28 In1 60.6(6) . . ?
C21 C28 In1 177.2(10) . . ?
O8 C29 O7 121.5(13) . . ?
O8 C29 C50 119.5(11) . . ?
O7 C29 C50 119.1(13) . . ?
O8 C29 In1 61.2(7) . . ?
O7 C29 In1 60.4(7) . . ?
C50 C29 In1 176.5(10) . . ?
C33 C30 C55 113.7(18) . . ?
C33 C30 C32 110.2(14) . . ?
C55 C30 C32 105.3(15) . . ?
C33 C30 C31 109.3(16) . . ?
C55 C30 C31 109.3(16) . . ?
C32 C30 C31 108.9(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C30 117.7(14) . . ?
N8 C33 H33A 107.9 . . ?
C30 C33 H33A 107.9 . . ?
N8 C33 H33B 107.9 . . ?
C30 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
N8 C34 C35 126.6(15) . . ?
N8 C34 H34 116.7 . . ?
C35 C34 H34 116.7 . . ?
C36 C35 C40 115.5(13) . . ?
C36 C35 C34 120.0(14) . . ?
C40 C35 C34 124.4(13) . . ?
C37 C36 C35 127.7(16) . . ?
C37 C36 H36 116.1 . . ?
C35 C36 H36 116.1 . . ?
C36 C37 C38 117.8(14) . . ?
C36 C37 C56 124.3(14) . . ?
C38 C37 C56 117.8(12) . . ?
C39 C38 C37 118.5(13) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C41 C39 C38 113.8(13) . . ?
C41 C39 C40 124.4(14) . . ?
C38 C39 C40 121.8(14) . . ?
O10 C40 C39 123.0(14) . . ?
O10 C40 C35 118.0(13) . . ?
C39 C40 C35 118.4(13) . . ?
N7 C41 C39 128.6(13) . . ?
N7 C41 H41 115.7 . . ?
C39 C41 H41 115.7 . . ?
N7 C42 C43 113.7(12) . . ?
N7 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
N7 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C46 C43 C42 114.1(15) . . ?
C46 C43 C45 107.6(13) . . ?
C42 C43 C45 110.1(13) . . ?
C46 C43 C44 111.7(14) . . ?
C42 C43 C44 107.4(14) . . ?
C45 C43 C44 105.7(16) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 N6 114.0(13) . . ?
C43 C46 H46A 108.8 . . ?
N6 C46 H46A 108.8 . . ?
C43 C46 H46B 108.8 . . ?
N6 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N6 C47 C48 128.9(17) . . ?
N6 C47 H47 115.5 . . ?
C48 C47 H47 115.5 . . ?
C49 C48 C53 120.1(12) . . ?
C49 C48 C47 116.5(14) . . ?
C53 C48 C47 123.3(13) . . ?
C48 C49 C50 121.8(14) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 119.2(13) . . ?
C49 C50 C29 119.1(13) . . ?
C51 C50 C29 121.7(12) . . ?
C52 C51 C50 121.0(12) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C54 116.8(12) . . ?
C51 C52 C53 118.6(14) . . ?
C54 C52 C53 124.2(13) . . ?
O9 C53 C48 121.1(11) . . ?
O9 C53 C52 119.7(13) . . ?
C48 C53 C52 119.0(13) . . ?
N5 C54 C52 127.3(13) . . ?
N5 C54 H54 116.3 . . ?
C52 C54 H54 116.3 . . ?
N5 C55 C30 112.2(15) . . ?
N5 C55 H55A 109.2 . . ?
C30 C55 H55A 109.2 . . ?
N5 C55 H55B 109.2 . . ?
C30 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O12 C56 O11 120.7(12) . . ?
O12 C56 C37 121.9(12) . . ?
O11 C56 C37 117.4(12) . . ?
O12 C56 In1 58.8(7) . 16_454 ?
O11 C56 In1 62.3(7) . 16_454 ?
C37 C56 In1 172.2(10) . 16_454 ?

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
C5 N1 C4 C1 133.1(19) . . . . ?
Cu1 N1 C4 C1 -49(2) . . . . ?
C3 C1 C4 N1 -54(2) . . . . ?
C2 C1 C4 N1 -173(2) . . . . ?
C26 C1 C4 N1 63(3) . . . . ?
C4 N1 C5 C6 177.4(16) . . . . ?
Cu1 N1 C5 C6 -1(2) . . . . ?
N1 C5 C6 C7 172.7(16) . . . . ?
N1 C5 C6 C11 -12(3) . . . . ?
C11 C6 C7 C8 2(2) . . . . ?
C5 C6 C7 C8 177.7(13) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C6 C7 C8 C27 -176.5(14) . . . . ?
C27 C8 C9 C10 174.3(14) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C8 C9 C10 C12 -178.1(13) . . . . ?
Cu2 O1 C11 C10 -9.7(19) . . . . ?
Cu1 O1 C11 C10 -167.3(10) . . . . ?
Cu2 O1 C11 C6 171.2(10) . . . . ?
Cu1 O1 C11 C6 14(2) . . . . ?
C9 C10 C11 O1 178.1(13) . . . . ?
C12 C10 C11 O1 -2(2) . . . . ?
C9 C10 C11 C6 -3(2) . . . . ?
C12 C10 C11 C6 177.4(14) . . . . ?
C7 C6 C11 O1 179.8(13) . . . . ?
C5 C6 C11 O1 5(2) . . . . ?
C7 C6 C11 C10 1(2) . . . . ?
C5 C6 C11 C10 -174.6(13) . . . . ?
C13 N2 C12 C10 -164.7(15) . . . . ?
Cu2 N2 C12 C10 13(2) . . . . ?
C9 C10 C12 N2 179.2(16) . . . . ?
C11 C10 C12 N2 -1(3) . . . . ?
C12 N2 C13 C14 -137.3(16) . . . . ?
Cu2 N2 C13 C14 45(2) . . . . ?
N2 C13 C14 C16 177.9(15) . . . . ?
N2 C13 C14 C17 -64(2) . . . . ?
N2 C13 C14 C15 58.0(18) . . . . ?
C18 N3 C17 C14 129.8(16) . . . . ?
Cu2 N3 C17 C14 -51.3(19) . . . . ?
C16 C14 C17 N3 -171.2(15) . . . . ?
C13 C14 C17 N3 69(2) . . . . ?
C15 C14 C17 N3 -53.8(18) . . . . ?
C17 N3 C18 C19 171.5(17) . . . . ?
Cu2 N3 C18 C19 -7(3) . . . . ?
N3 C18 C19 C20 176.4(17) . . . . ?
N3 C18 C19 C24 -7(3) . . . . ?
C24 C19 C20 C21 3(2) . . . . ?
C18 C19 C20 C21 179.2(14) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C19 C20 C21 C28 -178.4(14) . . . . ?
C28 C21 C22 C23 177.2(14) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C25 -179.8(15) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
Cu1 O2 C24 C19 171.7(12) . . . . ?
Cu2 O2 C24 C19 11(2) . . . . ?
Cu1 O2 C24 C23 -5(2) . . . . ?
Cu2 O2 C24 C23 -165.7(11) . . . . ?
C20 C19 C24 O2 -178.8(16) . . . . ?
C18 C19 C24 O2 5(3) . . . . ?
C20 C19 C24 C23 -2(2) . . . . ?
C18 C19 C24 C23 -178.1(14) . . . . ?
C22 C23 C24 O2 177.9(15) . . . . ?
C25 C23 C24 O2 -3(3) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C25 C23 C24 C19 179.9(16) . . . . ?
C26 N4 C25 C23 -160(2) . . . . ?
Cu1 N4 C25 C23 16(3) . . . . ?
C22 C23 C25 N4 175.9(19) . . . . ?
C24 C23 C25 N4 -3(3) . . . . ?
C25 N4 C26 C1 -137(2) . . . . ?
Cu1 N4 C26 C1 46(3) . . . . ?
C4 C1 C26 N4 -59(3) . . . . ?
C3 C1 C26 N4 58(2) . . . . ?
C2 C1 C26 N4 171(2) . . . . ?
In1 O4 C27 O3 0.7(13) 8_554 . . . ?
In1 O4 C27 C8 -177.3(12) 8_554 . . . ?
In1 O3 C27 O4 -0.7(13) 8_554 . . . ?
In1 O3 C27 C8 177.3(12) 8_554 . . . ?
C9 C8 C27 O4 7(2) . . . . ?
C7 C8 C27 O4 179.9(13) . . . . ?
C9 C8 C27 O3 -171.2(13) . . . . ?
C7 C8 C27 O3 2(2) . . . . ?
In1 O5 C28 O6 -0.9(13) . . . . ?
In1 O5 C28 C21 -179.6(11) . . . . ?
In1 O6 C28 O5 0.9(13) . . . . ?
In1 O6 C28 C21 179.5(11) . . . . ?
C22 C21 C28 O5 7(2) . . . . ?
C20 C21 C28 O5 -177.3(13) . . . . ?
C22 C21 C28 O6 -171.6(13) . . . . ?
C20 C21 C28 O6 4(2) . . . . ?
In1 O8 C29 O7 -4.7(13) . . . . ?
In1 O8 C29 C50 176.0(12) . . . . ?
In1 O7 C29 O8 4.7(13) . . . . ?
In1 O7 C29 C50 -176.0(11) . . . . ?
C34 N8 C33 C30 129(2) . . . . ?
Cu3 N8 C33 C30 -40(3) . . . . ?
C55 C30 C33 N8 61(3) . . . . ?
C32 C30 C33 N8 179.3(18) . . . . ?
C31 C30 C33 N8 -61(2) . . . . ?
C33 N8 C34 C35 175.7(16) . . . . ?
Cu3 N8 C34 C35 -16(2) . . . . ?
N8 C34 C35 C36 -179.9(17) . . . . ?
N8 C34 C35 C40 -4(3) . . . . ?
C40 C35 C36 C37 -3(2) . . . . ?
C34 C35 C36 C37 173.5(16) . . . . ?
C35 C36 C37 C38 -1(3) . . . . ?
C35 C36 C37 C56 -178.0(15) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C56 C37 C38 C39 -179.8(13) . . . . ?
C37 C38 C39 C41 -178.5(13) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
Cu3 O10 C40 C39 -165.7(11) . . . . ?
Cu4 O10 C40 C39 -26(2) . . . . ?
Cu3 O10 C40 C35 23(2) . . . . ?
Cu4 O10 C40 C35 162.1(10) . . . . ?
C41 C39 C40 O10 3(2) . . . . ?
C38 C39 C40 O10 -174.3(14) . . . . ?
C41 C39 C40 C35 174.4(14) . . . . ?
C38 C39 C40 C35 -3(2) . . . . ?
C36 C35 C40 O10 176.5(13) . . . . ?
C34 C35 C40 O10 0(2) . . . . ?
C36 C35 C40 C39 5(2) . . . . ?
C34 C35 C40 C39 -171.4(14) . . . . ?
C42 N7 C41 C39 -175.8(16) . . . . ?
Cu4 N7 C41 C39 12(2) . . . . ?
C38 C39 C41 N7 -177.1(15) . . . . ?
C40 C39 C41 N7 5(3) . . . . ?
C41 N7 C42 C43 -124.6(15) . . . . ?
Cu4 N7 C42 C43 47.6(19) . . . . ?
N7 C42 C43 C46 -66.6(19) . . . . ?
N7 C42 C43 C45 172.4(15) . . . . ?
N7 C42 C43 C44 57.8(17) . . . . ?
C42 C43 C46 N6 63(2) . . . . ?
C45 C43 C46 N6 -174.3(16) . . . . ?
C44 C43 C46 N6 -59(2) . . . . ?
C47 N6 C46 C43 131.6(18) . . . . ?
Cu4 N6 C46 C43 -43(2) . . . . ?
C46 N6 C47 C48 173.9(17) . . . . ?
Cu4 N6 C47 C48 -12(3) . . . . ?
N6 C47 C48 C49 175.0(18) . . . . ?
N6 C47 C48 C53 -7(3) . . . . ?
C53 C48 C49 C50 -5(2) . . . . ?
C47 C48 C49 C50 172.6(15) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C48 C49 C50 C29 -176.1(13) . . . . ?
O8 C29 C50 C49 -8(2) . . . . ?
O7 C29 C50 C49 172.6(13) . . . . ?
O8 C29 C50 C51 174.8(13) . . . . ?
O7 C29 C50 C51 -4(2) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C29 C50 C51 C52 -179.6(14) . . . . ?
C50 C51 C52 C54 -176.6(14) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
Cu4 O9 C53 C48 20(2) . . . . ?
Cu3 O9 C53 C48 160.5(10) . . . . ?
Cu4 O9 C53 C52 -165.0(11) . . . . ?
Cu3 O9 C53 C52 -24.4(18) . . . . ?
C49 C48 C53 O9 -179.2(13) . . . . ?
C47 C48 C53 O9 3(2) . . . . ?
C49 C48 C53 C52 6(2) . . . . ?
C47 C48 C53 C52 -172.3(15) . . . . ?
C51 C52 C53 O9 -176.6(14) . . . . ?
C54 C52 C53 O9 -4(2) . . . . ?
C51 C52 C53 C48 -1(2) . . . . ?
C54 C52 C53 C48 171.7(15) . . . . ?
C55 N5 C54 C52 -179.7(17) . . . . ?
Cu3 N5 C54 C52 -4(3) . . . . ?
C51 C52 C54 N5 -166.8(17) . . . . ?
C53 C52 C54 N5 20(3) . . . . ?
C54 N5 C55 C30 -133.2(18) . . . . ?
Cu3 N5 C55 C30 51(2) . . . . ?
C33 C30 C55 N5 -66(2) . . . . ?
C32 C30 C55 N5 173.3(17) . . . . ?
C31 C30 C55 N5 56(2) . . . . ?
In1 O12 C56 O11 7.0(14) 16_454 . . . ?
In1 O12 C56 C37 -170.9(12) 16_454 . . . ?
In1 O11 C56 O12 -6.8(13) 16_454 . . . ?
In1 O11 C56 C37 171.2(11) 16_454 . . . ?
C36 C37 C56 O12 173.7(15) . . . . ?
C38 C37 C56 O12 -3(2) . . . . ?
C36 C37 C56 O11 -4(2) . . . . ?
C38 C37 C56 O11 178.8(12) . . . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.101




####################################################################### 
# 
# 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_Oz4b
_database_code_depnum_ccdc_archive 'CCDC 2039821'
loop_
_audit_author_name
_audit_author_address
Natalia
;Postdoc
India
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Oz4b (Sreenath)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 Cu2 N4 O8, 2(Cl O4)'
_chemical_formula_sum            'C30 H37 Cl2 Cu2 N4 O16'
_chemical_formula_weight         907.61

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.982(3)
_cell_length_b                   16.944(4)
_cell_length_c                   19.081(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3873.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6873
_cell_measurement_theta_min      2.082
_cell_measurement_theta_max      25.090

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            33181
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_full        25.090
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6873
_reflns_number_gt                4574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

_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.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6873
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1825
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
# start Validation Reply Form
_vrf_PLAT341_Oz4b
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01756 Ang.  
RESPONSE: Partly disordered ethoxy group in the complex
;
# end Validation Reply Form

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 0.76347(12) 0.72598(8) 0.18129(7) 0.0300(4) Uani 1 1 d . . . . .
Cu2 Cu 0.78308(12) 0.72613(8) 0.34279(7) 0.0299(4) Uani 1 1 d . . . . .
O1 O 0.7776(7) 0.7987(4) 0.2612(4) 0.0301(18) Uani 1 1 d . . . . .
O2 O 0.8003(7) 0.6554(4) 0.2612(5) 0.0295(19) Uani 1 1 d . . . . .
O3 O 0.9063(9) 1.1525(5) 0.1952(6) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.9256(9) 1.1525(5) 0.3126(6) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.982688 1.180169 0.305752 0.080 Uiso 1 1 calc R U . . .
O5 O 0.9571(8) 0.3028(5) 0.3086(5) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.9376(8) 0.3018(4) 0.1930(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.937724 0.252653 0.198783 0.067 Uiso 1 1 calc R U . . .
O7 O 0.5732(7) 0.7170(5) 0.2000(5) 0.046(2) Uani 1 1 d . . . . .
O8 O 0.5983(7) 0.7122(6) 0.3448(5) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.569979 0.672082 0.377544 0.084 Uiso 1 1 d R U . . .
H8B H 0.565597 0.691585 0.301312 0.084 Uiso 1 1 d R U . . .
N1 N 0.7701(10) 0.6398(6) 0.1125(5) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.7571(9) 0.8129(6) 0.1147(5) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.7922(9) 0.8133(6) 0.4101(5) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.8103(8) 0.6393(5) 0.4086(5) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.7335(12) 0.6514(7) 0.0383(6) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.759821 0.606348 0.009701 0.048 Uiso 1 1 calc R U . . .
H1B H 0.650966 0.652031 0.036457 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7770(10) 0.7261(8) 0.0076(6) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.7407(13) 0.7250(9) -0.0707(6) 0.058(4) Uani 1 1 d . . . . .
H3A H 0.744408 0.670873 -0.088629 0.087 Uiso 1 1 calc R U . . .
H3B H 0.790808 0.758800 -0.098051 0.087 Uiso 1 1 calc R U . . .
H3C H 0.664078 0.744685 -0.074717 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9047(9) 0.7313(10) 0.0122(7) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.928504 0.721132 0.060511 0.075 Uiso 1 1 calc R U . . .
H4B H 0.929074 0.784132 -0.001974 0.075 Uiso 1 1 calc R U . . .
H4C H 0.938160 0.691876 -0.019005 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7200(13) 0.7976(7) 0.0407(7) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.736137 0.844806 0.011839 0.050 Uiso 1 1 calc R U . . .
H5B H 0.638268 0.789144 0.040232 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7804(12) 0.8839(7) 0.1297(7) 0.036(3) Uani 1 1 d . . . . .
H6A H 0.779975 0.920426 0.091881 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8071(10) 0.9148(7) 0.1968(7) 0.035(3) Uani 1 1 d . . . . .
C8 C 0.8408(10) 0.9964(7) 0.1949(8) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.846758 1.023039 0.151225 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8650(10) 1.0366(7) 0.2577(8) 0.037(3) Uani 1 1 d . . . . .
C10 C 0.8535(10) 0.9972(7) 0.3210(7) 0.035(3) Uani 1 1 d . . . . .
H10 H 0.867315 1.024942 0.363385 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8220(10) 0.9176(6) 0.3243(7) 0.033(3) Uani 1 1 d . . . . .
C12 C 0.8008(11) 0.8755(7) 0.2602(7) 0.034(3) Uani 1 1 d . . . . .
C13 C 0.8986(11) 1.1187(7) 0.2567(9) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.8107(10) 0.8845(8) 0.3933(7) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.818062 0.920636 0.431082 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7751(11) 0.7992(7) 0.4852(6) 0.038(3) Uani 1 1 d . . . . .
H15A H 0.694416 0.791438 0.494062 0.045 Uiso 1 1 calc R U . . .
H15B H 0.798986 0.846657 0.511588 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8387(10) 0.7280(8) 0.5128(6) 0.035(3) Uani 1 1 d . . . . .
C17 C 0.9598(10) 0.7360(9) 0.4973(8) 0.050(4) Uani 1 1 d . . . . .
H17A H 0.970135 0.745828 0.447064 0.075 Uiso 1 1 calc R U . . .
H17B H 0.998554 0.687285 0.510415 0.075 Uiso 1 1 calc R U . . .
H17C H 0.990605 0.780299 0.524085 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8182(12) 0.7244(9) 0.5925(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.861198 0.766111 0.615682 0.074 Uiso 1 1 calc R U . . .
H18B H 0.841819 0.672849 0.610444 0.074 Uiso 1 1 calc R U . . .
H18C H 0.738550 0.731999 0.602066 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7909(13) 0.6520(7) 0.4837(7) 0.045(3) Uani 1 1 d . . . . .
H19A H 0.823552 0.607186 0.509860 0.054 Uiso 1 1 calc R U . . .
H19B H 0.709421 0.651640 0.492267 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8412(11) 0.5717(8) 0.3905(7) 0.036(3) Uani 1 1 d . . . . .
H20 H 0.855621 0.536296 0.428026 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8583(10) 0.5390(6) 0.3204(6) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.8921(9) 0.4624(7) 0.3164(7) 0.031(3) Uani 1 1 d . . . . .
H22 H 0.910330 0.435579 0.358607 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9014(10) 0.4211(6) 0.2524(7) 0.029(3) Uani 1 1 d . . . . .
C24 C 0.8756(11) 0.4598(6) 0.1934(7) 0.033(3) Uani 1 1 d . . . . .
H24 H 0.884103 0.433451 0.149805 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8356(10) 0.5393(7) 0.1938(7) 0.035(3) Uani 1 1 d . . . . .
C26 C 0.8311(10) 0.5806(6) 0.2588(7) 0.028(3) Uani 1 1 d . . . . .
C27 C 0.9342(10) 0.3357(6) 0.2522(6) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.8064(10) 0.5716(7) 0.1250(6) 0.033(3) Uani 1 1 d . . . . .
H28 H 0.815860 0.537590 0.085810 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5038(13) 0.6598(11) 0.1735(9) 0.080(6) Uani 1 1 d . . . . .
H29A H 0.543664 0.608568 0.172658 0.096 Uiso 1 1 calc R U . . .
H29B H 0.483101 0.673357 0.124752 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3977(15) 0.6520(12) 0.2181(10) 0.087(7) Uani 1 1 d . . . . .
H30A H 0.350603 0.609853 0.199052 0.130 Uiso 1 1 calc R U . . .
H30B H 0.356538 0.701949 0.217268 0.130 Uiso 1 1 calc R U . . .
H30C H 0.418243 0.639180 0.266522 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5144(3) 0.5159(2) 0.4521(2) 0.0518(10) Uani 1 1 d . . . . .
O9 O 0.4949(18) 0.5771(7) 0.4077(7) 0.148(8) Uani 1 1 d . . . . .
O10 O 0.6191(13) 0.4881(10) 0.4333(9) 0.131(6) Uani 1 1 d . . . . .
O11 O 0.5187(13) 0.5429(11) 0.5213(7) 0.128(6) Uani 1 1 d . . . . .
O12 O 0.4425(15) 0.4571(10) 0.4436(11) 0.149(7) Uani 1 1 d . . . . .
Cl2 Cl 1.0577(4) 0.4901(2) 0.5244(2) 0.0634(12) Uani 1 1 d . . . . .
O13 O 1.0975(13) 0.5491(8) 0.4776(8) 0.106(5) Uani 1 1 d . . . . .
O14 O 0.9638(16) 0.5123(10) 0.5616(9) 0.143(7) Uani 1 1 d . . . . .
O15 O 1.0131(13) 0.4305(9) 0.4771(10) 0.127(6) Uani 1 1 d . . . . .
O16 O 1.1450(12) 0.4520(8) 0.5617(7) 0.104(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 N2 1.946(9) . ?
Cu1 N1 1.964(10) . ?
Cu1 O1 1.968(8) . ?
Cu1 O2 1.987(8) . ?
Cu1 O7 2.312(8) . ?
Cu2 N3 1.961(10) . ?
Cu2 N4 1.962(10) . ?
Cu2 O2 1.976(8) . ?
Cu2 O1 1.985(7) . ?
Cu2 O8 2.227(9) . ?
O1 C12 1.331(13) . ?
O2 C26 1.320(12) . ?
O3 C13 1.309(18) . ?
O4 C13 1.252(17) . ?
O5 C27 1.243(14) . ?
O6 C27 1.267(14) . ?
O7 C29 1.374(17) . ?
N1 C28 1.258(15) . ?
N1 C1 1.496(16) . ?
N2 C6 1.268(14) . ?
N2 C5 1.504(15) . ?
N3 C14 1.269(15) . ?
N3 C15 1.468(15) . ?
N4 C20 1.252(15) . ?
N4 C19 1.467(16) . ?
C1 C2 1.488(17) . ?
C2 C5 1.527(17) . ?
C2 C4 1.535(17) . ?
C2 C3 1.556(15) . ?
C6 C7 1.420(18) . ?
C7 C12 1.382(18) . ?
C7 C8 1.441(16) . ?
C8 C9 1.410(18) . ?
C9 C10 1.387(17) . ?
C9 C13 1.448(16) . ?
C10 C11 1.402(15) . ?
C11 C14 1.437(18) . ?
C11 C12 1.437(17) . ?
C15 C16 1.522(17) . ?
C16 C17 1.488(17) . ?
C16 C19 1.514(18) . ?
C16 C18 1.541(16) . ?
C20 C21 1.462(17) . ?
C21 C22 1.360(15) . ?
C21 C26 1.411(16) . ?
C22 C23 1.412(16) . ?
C23 C24 1.339(17) . ?
C23 C27 1.499(15) . ?
C24 C25 1.431(16) . ?
C25 C26 1.424(17) . ?
C25 C28 1.465(18) . ?
C29 C30 1.54(2) . ?
Cl1 O12 1.327(14) . ?
Cl1 O9 1.360(13) . ?
Cl1 O10 1.386(15) . ?
Cl1 O11 1.398(15) . ?
Cl2 O14 1.383(15) . ?
Cl2 O16 1.420(13) . ?
Cl2 O13 1.422(14) . ?
Cl2 O15 1.456(16) . ?

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
N2 Cu1 N1 97.4(4) . . ?
N2 Cu1 O1 92.0(3) . . ?
N1 Cu1 O1 168.4(4) . . ?
N2 Cu1 O2 164.7(4) . . ?
N1 Cu1 O2 93.2(3) . . ?
O1 Cu1 O2 76.3(3) . . ?
N2 Cu1 O7 96.4(4) . . ?
N1 Cu1 O7 95.4(4) . . ?
O1 Cu1 O7 90.4(3) . . ?
O2 Cu1 O7 93.5(3) . . ?
N3 Cu2 N4 97.8(4) . . ?
N3 Cu2 O2 165.4(4) . . ?
N4 Cu2 O2 91.9(4) . . ?
N3 Cu2 O1 92.8(3) . . ?
N4 Cu2 O1 166.5(4) . . ?
O2 Cu2 O1 76.2(3) . . ?
N3 Cu2 O8 97.1(4) . . ?
N4 Cu2 O8 94.3(4) . . ?
O2 Cu2 O8 93.1(3) . . ?
O1 Cu2 O8 92.7(4) . . ?
C12 O1 Cu1 128.2(8) . . ?
C12 O1 Cu2 127.6(8) . . ?
Cu1 O1 Cu2 102.9(3) . . ?
C26 O2 Cu2 129.7(8) . . ?
C26 O2 Cu1 127.8(8) . . ?
Cu2 O2 Cu1 102.5(3) . . ?
C29 O7 Cu1 125.9(9) . . ?
C28 N1 C1 113.6(10) . . ?
C28 N1 Cu1 124.8(9) . . ?
C1 N1 Cu1 121.5(8) . . ?
C6 N2 C5 116.1(10) . . ?
C6 N2 Cu1 124.2(9) . . ?
C5 N2 Cu1 119.6(8) . . ?
C14 N3 C15 115.2(11) . . ?
C14 N3 Cu2 124.1(9) . . ?
C15 N3 Cu2 120.7(8) . . ?
C20 N4 C19 116.8(11) . . ?
C20 N4 Cu2 124.0(9) . . ?
C19 N4 Cu2 119.2(8) . . ?
C2 C1 N1 112.5(10) . . ?
C1 C2 C5 110.8(10) . . ?
C1 C2 C4 112.1(12) . . ?
C5 C2 C4 112.1(11) . . ?
C1 C2 C3 105.7(11) . . ?
C5 C2 C3 106.3(10) . . ?
C4 C2 C3 109.5(10) . . ?
N2 C5 C2 113.1(10) . . ?
N2 C6 C7 127.0(12) . . ?
C12 C7 C6 126.9(11) . . ?
C12 C7 C8 120.0(13) . . ?
C6 C7 C8 113.1(12) . . ?
C9 C8 C7 120.0(13) . . ?
C10 C9 C8 119.1(10) . . ?
C10 C9 C13 120.2(13) . . ?
C8 C9 C13 120.7(13) . . ?
C9 C10 C11 122.0(12) . . ?
C10 C11 C14 116.2(12) . . ?
C10 C11 C12 119.1(12) . . ?
C14 C11 C12 124.7(11) . . ?
O1 C12 C7 119.6(11) . . ?
O1 C12 C11 120.6(11) . . ?
C7 C12 C11 119.7(10) . . ?
O4 C13 O3 123.0(11) . . ?
O4 C13 C9 119.9(14) . . ?
O3 C13 C9 116.9(13) . . ?
N3 C14 C11 128.3(12) . . ?
N3 C15 C16 113.4(10) . . ?
C17 C16 C19 111.9(11) . . ?
C17 C16 C15 110.3(11) . . ?
C19 C16 C15 111.0(10) . . ?
C17 C16 C18 110.8(11) . . ?
C19 C16 C18 105.6(11) . . ?
C15 C16 C18 107.0(11) . . ?
N4 C19 C16 115.1(10) . . ?
N4 C20 C21 129.9(12) . . ?
C22 C21 C26 119.9(11) . . ?
C22 C21 C20 117.1(11) . . ?
C26 C21 C20 122.7(10) . . ?
C21 C22 C23 123.0(12) . . ?
C24 C23 C22 117.8(10) . . ?
C24 C23 C27 122.0(10) . . ?
C22 C23 C27 120.1(11) . . ?
C23 C24 C25 122.3(12) . . ?
C26 C25 C24 118.7(11) . . ?
C26 C25 C28 126.0(11) . . ?
C24 C25 C28 115.3(12) . . ?
O2 C26 C21 121.1(11) . . ?
O2 C26 C25 120.8(11) . . ?
C21 C26 C25 118.1(9) . . ?
O5 C27 O6 124.1(11) . . ?
O5 C27 C23 119.2(11) . . ?
O6 C27 C23 116.7(10) . . ?
N1 C28 C25 126.5(12) . . ?
O7 C29 C30 111.0(14) . . ?
O12 Cl1 O9 112.7(12) . . ?
O12 Cl1 O10 107.5(11) . . ?
O9 Cl1 O10 104.7(12) . . ?
O12 Cl1 O11 112.6(12) . . ?
O9 Cl1 O11 110.1(10) . . ?
O10 Cl1 O11 108.8(10) . . ?
O14 Cl2 O16 117.7(10) . . ?
O14 Cl2 O13 113.8(9) . . ?
O16 Cl2 O13 112.8(10) . . ?
O14 Cl2 O15 102.0(12) . . ?
O16 Cl2 O15 105.4(9) . . ?
O13 Cl2 O15 102.9(10) . . ?

_refine_diff_density_max         2.086
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.156



