# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_hcx-6
_database_code_depnum_ccdc_archive 'CCDC 2087340'
loop_
_audit_author_name
_audit_author_address
JXF
;Hubei university
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-09-07 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            'C360 H312 Cu15 I19 N24 O48 S24'
_chemical_formula_weight         9875.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   32.1757(18)
_cell_length_b                   32.1757(18)
_cell_length_c                   13.5257(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12126.8(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6002
_cell_measurement_theta_min      3.432
_cell_measurement_theta_max      58.111

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             4850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    11.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6014
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         58.919
_diffrn_reflns_theta_full        58.919
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6014
_reflns_number_gt                2529
_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.
 
 _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)+(0.0020P)²+402.0000P] 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_number_reflns         6014
_refine_ls_number_parameters     515
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.2253
_refine_ls_R_factor_gt           0.1534
_refine_ls_wR_factor_ref         0.3443
_refine_ls_wR_factor_gt          0.3230
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      0.961
_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
I3 I 0.46015(18) 0.42095(18) 0.7500 0.1172(17) Uani 0.5 2 d S T P A 1
Cu1 Cu 0.69046(18) 0.39007(19) 0.6457(4) 0.0725(15) Uani 0.5 1 d . . P B 1
S1 S 0.7531(3) 0.6014(3) 0.4443(7) 0.131(3) Uani 1 1 d D U . . .
S2 S 0.6408(5) 0.6549(5) 0.4564(11) 0.118(4) Uani 0.5 1 d D U P A 1
O2 O 0.7905(8) 0.7086(7) 0.5915(16) 0.148(7) Uani 1 1 d . U . . .
O1 O 0.8705(7) 0.6706(7) 0.3376(16) 0.142(6) Uani 1 1 d . U . . .
S2A S 0.6039(7) 0.7069(7) 0.5845(16) 0.172(7) Uani 0.5 1 d . U P A 2
O3 O 0.7347(8) 0.7329(8) 0.5908(17) 0.165(7) Uani 1 1 d . U . . .
O4 O 0.6511(8) 0.7615(7) 0.3375(18) 0.164(7) Uani 1 1 d . U . . .
C3 C 0.8315(10) 0.6905(10) 0.461(2) 0.119(8) Uani 1 1 d . U . . .
C10 C 0.8188(11) 0.7217(12) 0.502(3) 0.141(9) Uani 1 1 d . U . . .
C11 C 0.7388(12) 0.6923(12) 0.580(3) 0.162(10) Uani 1 1 d . U . . .
H11A H 0.7273 0.6779 0.5158 0.195 Uiso 1 1 calc R U . . .
H11B H 0.7202 0.6689 0.6307 0.195 Uiso 1 1 calc R U . . .
C4 C 0.8617(11) 0.7031(12) 0.370(3) 0.135(8) Uani 1 1 d . U . . .
C9 C 0.8393(11) 0.7698(12) 0.467(3) 0.140(9) Uani 1 1 d . U . . .
C2 C 0.8110(9) 0.6416(9) 0.499(2) 0.121(8) Uani 1 1 d . U . . .
H2A H 0.8076 0.6418 0.5698 0.145 Uiso 1 1 calc R U . . .
H2B H 0.8329 0.6298 0.4844 0.145 Uiso 1 1 calc R U . . .
C23 C 0.6299(19) 0.7330(18) 0.2500 0.172(16) Uani 1 2 d S TU P . .
H23A H 0.5956 0.7208 0.2500 0.206 Uiso 1 2 calc R U P . .
H23B H 0.6351 0.7057 0.2500 0.206 Uiso 1 2 calc R U P . .
C1 C 0.8489(16) 0.6453(16) 0.2500 0.144(13) Uani 1 2 d S TU P . .
H1A H 0.8497 0.6156 0.2500 0.172 Uiso 1 2 calc R U P . .
H1B H 0.8155 0.6370 0.2500 0.172 Uiso 1 2 calc R U P . .
C22 C 0.6472(11) 0.7085(11) 0.496(3) 0.166(9) Uani 1 1 d . U . . .
H22A H 0.6204 0.7118 0.4729 0.200 Uiso 0.5 1 calc R U P A 1
H22B H 0.6480 0.7099 0.5674 0.200 Uiso 0.5 1 calc R U P A 1
H22C H 0.6560 0.6860 0.5225 0.200 Uiso 0.5 1 calc R U P A 2
H22D H 0.6279 0.6929 0.4377 0.200 Uiso 0.5 1 calc R U P A 2
C15 C 0.7821(7) 0.8188(6) 0.3855(18) 0.156(10) Uani 1 1 d G U . . .
H15 H 0.8119 0.8425 0.3625 0.187 Uiso 1 1 calc R U . . .
C16 C 0.7405(10) 0.8097(8) 0.3360(13) 0.145(9) Uani 1 1 d DG U . . .
C17 C 0.6961(7) 0.7742(9) 0.3703(18) 0.156(9) Uani 1 1 d G U . . .
C18 C 0.6932(7) 0.7478(7) 0.4540(19) 0.146(9) Uani 1 1 d G U . . .
C19 C 0.7348(10) 0.7569(8) 0.5034(13) 0.153(9) Uani 1 1 d G U . . .
C14 C 0.7793(8) 0.7924(9) 0.4691(17) 0.156(10) Uani 1 1 d G U . . .
C8 C 0.8679(11) 0.7812(11) 0.380(2) 0.146(9) Uani 1 1 d . U . . .
H8 H 0.8778 0.8105 0.3492 0.175 Uiso 1 1 calc R U . . .
C5 C 0.8821(10) 0.7495(13) 0.340(2) 0.149(9) Uani 1 1 d D U . . .
N1 N 0.7119(8) 0.4570(6) 0.5886(16) 0.110(8) Uani 0.712(16) 1 d G U P B 1
C26 C 0.7546(8) 0.4963(9) 0.6201(15) 0.125(10) Uani 0.712(16) 1 d G U P B 1
H26 H 0.7740 0.4921 0.6654 0.151 Uiso 0.712(16) 1 calc R U P B 1
C25 C 0.7684(7) 0.5418(7) 0.584(2) 0.122(10) Uani 0.712(16) 1 d G U P B 1
H25 H 0.7970 0.5681 0.6049 0.147 Uiso 0.712(16) 1 calc R U P B 1
C24 C 0.7395(10) 0.5480(6) 0.516(2) 0.120(9) Uani 0.712(16) 1 d G U P B 1
C28 C 0.6968(9) 0.5087(9) 0.4847(17) 0.125(9) Uani 0.712(16) 1 d G U P B 1
H28 H 0.6774 0.5129 0.4394 0.150 Uiso 0.712(16) 1 calc R U P B 1
C27 C 0.6830(7) 0.4632(7) 0.5209(17) 0.105(8) Uani 0.712(16) 1 d G U P B 1
H27 H 0.6544 0.4369 0.4999 0.125 Uiso 0.712(16) 1 calc R U P B 1
C13 C 0.8230(12) 0.8045(12) 0.513(3) 0.163(10) Uani 1 1 d . U . . .
H13 H 0.8156 0.7949 0.5821 0.196 Uiso 1 1 calc R U . . .
C30 C 0.5611(17) 0.6282(16) 0.603(4) 0.103(13) Uani 0.25 1 d G U P A 1
H30 H 0.5646 0.6586 0.6074 0.123 Uiso 0.25 1 calc R U P A 1
C29 C 0.5910(8) 0.6203(10) 0.5412(19) 0.104(12) Uani 0.25 1 d DG U P A 1
C33 C 0.5857(13) 0.5748(10) 0.535(3) 0.106(13) Uani 0.25 1 d DG U P A 1
H33 H 0.6057 0.5695 0.4932 0.127 Uiso 0.25 1 calc R U P A 1
C32 C 0.5505(17) 0.5372(12) 0.590(4) 0.110(13) Uani 0.25 1 d G U P A 1
H32 H 0.5470 0.5067 0.5852 0.132 Uiso 0.25 1 calc R U P A 1
N2 N 0.5206(13) 0.5450(18) 0.651(3) 0.112(13) Uani 0.25 1 d DG U P A 1
C31 C 0.5259(16) 0.591(2) 0.658(4) 0.112(13) Uani 0.25 1 d G U P A 1
H31 H 0.5059 0.5958 0.6993 0.134 Uiso 0.25 1 calc R U P A 1
C21 C 0.7764(16) 0.8893(13) 0.2500 0.178(18) Uani 1 2 d DS TU P . .
H21A H 0.7746 0.9048 0.1909 0.266 Uiso 0.5 1 d R U P C -1
H21B H 0.8069 0.8905 0.2524 0.266 Uiso 0.5 1 d R U P C -1
H21C H 0.7733 0.9054 0.3067 0.266 Uiso 0.5 1 d R U P C -1
C7 C 0.9552(16) 0.8178(15) 0.2500 0.164(17) Uani 1 2 d S TU P . .
H7A H 0.9410 0.8373 0.2374 0.246 Uiso 0.5 1 d R U P D -1
H7B H 0.9783 0.8232 0.1994 0.246 Uiso 0.5 1 d R U P D -1
H7C H 0.9709 0.8260 0.3132 0.246 Uiso 0.5 1 d R U P D -1
C6 C 0.9134(16) 0.7613(17) 0.2500 0.156(14) Uani 1 2 d DS TU P . .
H6 H 0.9285 0.7414 0.2500 0.187 Uiso 1 2 calc R U P . .
C20 C 0.7355(15) 0.8359(12) 0.2500 0.140(13) Uani 1 2 d DS TU P . .
H20 H 0.7040 0.8336 0.2500 0.168 Uiso 1 2 calc R U P . .
C12 C 0.8712(13) 0.8583(13) 0.515(3) 0.217(16) Uani 1 1 d . U . . .
H12A H 0.8930 0.8590 0.5645 0.326 Uiso 1 1 d R U . . .
H12B H 0.8623 0.8819 0.5305 0.326 Uiso 1 1 d R U . . .
H12C H 0.8866 0.8653 0.4516 0.326 Uiso 1 1 d R U . . .
Cu2A Cu 0.4615(6) 0.4996(7) 0.7500 0.119(7) Uani 0.25 2 d DS TU P A 1
Cu2 Cu 0.4471(8) 0.4891(8) 0.648(2) 0.081(6) Uani 0.125 1 d . U P A 3
C6A C 0.5463(11) 0.6772(15) 0.542(4) 0.178(15) Uani 0.5 1 d G U P A 2
C7A C 0.5188(18) 0.6911(12) 0.597(3) 0.178(17) Uani 0.5 1 d G U P A 2
H7AA H 0.5330 0.7137 0.6469 0.214 Uiso 0.5 1 calc R U P A 2
C8A C 0.4701(17) 0.6711(16) 0.577(3) 0.169(17) Uani 0.5 1 d G U P A 2
H8A H 0.4517 0.6804 0.6140 0.203 Uiso 0.5 1 calc R U P A 2
N2A N 0.4489(11) 0.6373(14) 0.502(3) 0.170(15) Uani 0.5 1 d G U P A 2
C9A C 0.4764(18) 0.6234(13) 0.447(3) 0.165(17) Uani 0.5 1 d G U P A 2
H9A H 0.4622 0.6008 0.3971 0.198 Uiso 0.5 1 calc R U P A 2
C10A C 0.5250(17) 0.6433(17) 0.467(3) 0.182(17) Uani 0.5 1 d G U P A 2
H10A H 0.5434 0.6340 0.4300 0.219 Uiso 0.5 1 calc R U P A 2
Cu1A Cu 0.6190(4) 0.3770(4) 0.5580(12) 0.219(6) Uani 0.5 1 d . . P B 2
C1AA C 0.5867(14) 0.6097(18) 0.509(5) 0.098(12) Uani 0.25 1 d DG U P A 3
C5AA C 0.559(2) 0.6194(14) 0.573(5) 0.099(13) Uani 0.25 1 d G U P A 3
H5AA H 0.5667 0.6510 0.5849 0.119 Uiso 0.25 1 calc R U P A 3
C4AA C 0.5189(18) 0.582(2) 0.618(4) 0.107(13) Uani 0.25 1 d G U P A 3
H4AA H 0.5002 0.5885 0.6610 0.129 Uiso 0.25 1 calc R U P A 3
N1AA N 0.5071(14) 0.5348(17) 0.600(4) 0.108(12) Uani 0.25 1 d G U P A 3
C3AA C 0.535(2) 0.5250(14) 0.537(5) 0.108(13) Uani 0.25 1 d G U P A 3
H3AA H 0.5270 0.4934 0.5244 0.129 Uiso 0.25 1 d R U P A 3
C2AA C 0.5748(18) 0.562(2) 0.491(4) 0.106(13) Uani 0.25 1 d G U P A 3
H2AA H 0.5935 0.5560 0.4482 0.127 Uiso 0.25 1 d R U P A 3
I4 I 0.3932(2) 0.43911(19) 0.4860(5) 0.0846(16) Uani 0.25 1 d . . P A 3
N1A N 0.6558(17) 0.4536(13) 0.543(4) 0.120(11) Uani 0.288(16) 1 d G U P B 2
C4A C 0.7028(19) 0.4813(12) 0.576(4) 0.117(11) Uani 0.288(16) 1 d G U P B 2
H4A H 0.7138 0.4706 0.6283 0.140 Uiso 0.288(16) 1 calc R U P B 2
C5A C 0.7333(16) 0.5250(10) 0.531(4) 0.124(10) Uani 0.288(16) 1 d DG U P B 2
H5A H 0.7648 0.5435 0.5530 0.148 Uiso 0.288(16) 1 calc R U P B 2
C1A C 0.7169(16) 0.5410(8) 0.453(4) 0.129(12) Uani 0.288(16) 1 d DG U P B 2
C2A C 0.6698(16) 0.5133(13) 0.420(4) 0.131(15) Uani 0.288(16) 1 d G U P B 2
H2AB H 0.6588 0.5241 0.3681 0.157 Uiso 0.288(16) 1 calc R U P B 2
C3A C 0.6393(14) 0.4697(15) 0.465(4) 0.121(13) Uani 0.288(16) 1 d G U P B 2
H3A H 0.6078 0.4512 0.4433 0.145 Uiso 0.288(16) 1 calc R U P B 2
I2 I 0.60885(9) 0.36634(9) 0.7500 0.1158(9) Uani 1 2 d S T P . .
I1 I 0.6667 0.3333 0.4860(3) 0.1269(12) Uani 1 3 d S T P . .
I5 I 0.39247(16) 0.51441(18) 0.7500 0.1074(15) Uani 0.5 2 d S T P . .


_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
I3 Cu2A 2.51(2) . ?
Cu1 N1 2.054(16) . ?
Cu1 I2 2.563(6) 3_665 ?
Cu1 I1 2.681(7) . ?
Cu1 I2 2.732(6) . ?
Cu1 Cu1 2.750(9) 2_655 ?
Cu1 Cu1 2.750(9) 3_665 ?
Cu1 Cu1 2.822(12) 10_557 ?
S1 C1A 1.698(19) . ?
S1 C2 1.81(2) . ?
S1 C24 1.826(18) . ?
S2 C22 1.72(3) . ?
S2 C29 1.828(18) . ?
O2 C10 1.45(3) . ?
O2 C11 1.48(3) . ?
O1 C4 1.29(3) . ?
O1 C1 1.41(3) . ?
S2A C6A 1.71(4) . ?
S2A C22 1.82(4) . ?
O3 C11 1.38(3) . ?
O3 C19 1.41(3) . ?
O4 C17 1.37(2) . ?
O4 C23 1.44(3) . ?
C3 C10 1.37(4) . ?
C3 C2 1.46(3) . ?
C3 C4 1.50(4) . ?
C10 C9 1.43(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 C5 1.36(4) . ?
C9 C8 1.42(4) . ?
C9 C13 1.58(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C23 O4 1.44(3) 10_556 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C1 O1 1.41(3) 10_556 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C22 C18 1.50(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 C20 1.493(17) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C14 1.3900 . ?
C14 C13 1.39(3) . ?
C8 C5 1.42(4) . ?
C8 H8 0.9300 . ?
C5 C6 1.505(14) . ?
N1 C26 1.3900 . ?
N1 C27 1.3900 . ?
C26 C25 1.3900 . ?
C26 H26 0.9300 . ?
C25 C24 1.3900 . ?
C25 H25 0.9300 . ?
C24 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C13 C12 1.65(4) . ?
C13 H13 0.9800 . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C29 C33 1.3900 . ?
C33 C32 1.3900 . ?
C33 H33 0.9300 . ?
C32 N2 1.3900 . ?
C32 H32 0.9300 . ?
N2 C31 1.3900 . ?
N2 Cu2A 2.181(16) . ?
C31 H31 0.9300 . ?
C21 C20 1.557(19) . ?
C21 H21A 0.9598 . ?
C21 H21B 0.9601 . ?
C21 H21C 0.9600 . ?
C7 C6 1.63(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9601 . ?
C6 C5 1.505(14) 10_556 ?
C6 H6 0.9800 . ?
C20 C16 1.49(2) 10_556 ?
C20 H20 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9600 . ?
Cu2A N2 2.18(3) 10_557 ?
Cu2A I5 2.49(2) . ?
Cu2 N1AA 1.86(3) . ?
Cu2 C2AA 2.37(13) 7_666 ?
Cu2 I5 2.66(2) . ?
Cu2 Cu2 2.75(5) 10_557 ?
Cu2 I4 2.76(3) . ?
C6A C7A 1.3900 . ?
C6A C10A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7AA 0.9300 . ?
C8A N2A 1.3900 . ?
C8A H8A 0.9300 . ?
N2A C9A 1.3900 . ?
N2A Cu1A 2.15(3) 7_666 ?
C9A C10A 1.3900 . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
Cu1A N1A 2.14(4) . ?
Cu1A N2A 2.2(3) 7_666 ?
Cu1A I2 2.618(16) . ?
Cu1A I1 2.728(12) . ?
C1AA C5AA 1.3900 . ?
C1AA C2AA 1.3900 . ?
C1AA I4 1.98(7) 7_666 ?
C5AA C4AA 1.3900 . ?
C5AA H5AA 0.9300 . ?
C4AA N1AA 1.3900 . ?
C4AA H4AA 0.9300 . ?
N1AA C3AA 1.3900 . ?
C3AA C2AA 1.3900 . ?
C3AA I4 2.02(6) 7_666 ?
C3AA H3AA 0.9299 . ?
C2AA I4 1.10(6) 7_666 ?
C2AA Cu2 2.37(6) 7_666 ?
C2AA H2AA 0.9299 . ?
I4 C2AA 1.10(14) 7_666 ?
I4 C1AA 1.98(7) 7_666 ?
I4 C3AA 2.02(9) 7_666 ?
N1A C4A 1.3900 . ?
N1A C3A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C1A 1.3900 . ?
C5A H5A 0.9300 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2AB 0.9300 . ?
C3A H3A 0.9300 . ?
I2 Cu1 2.563(6) 2_655 ?
I2 Cu1 2.563(6) 11_657 ?
I2 Cu1A 2.618(16) 10_557 ?
I2 Cu1 2.732(6) 10_557 ?
I1 Cu1 2.681(7) 3_665 ?
I1 Cu1 2.681(7) 2_655 ?
I1 Cu1A 2.727(12) 2_655 ?
I1 Cu1A 2.727(13) 3_665 ?
I5 Cu2 2.66(2) 10_557 ?

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
N1 Cu1 I2 110.7(7) . 3_665 ?
N1 Cu1 I1 104.1(7) . . ?
I2 Cu1 I1 113.9(2) 3_665 . ?
N1 Cu1 I2 105.0(7) . . ?
I2 Cu1 I2 113.8(2) 3_665 . ?
I1 Cu1 I2 108.57(19) . . ?
N1 Cu1 Cu1 138.3(7) . 2_655 ?
I2 Cu1 Cu1 111.06(18) 3_665 2_655 ?
I1 Cu1 Cu1 59.14(10) . 2_655 ?
I2 Cu1 Cu1 55.74(19) . 2_655 ?
N1 Cu1 Cu1 148.1(7) . 3_665 ?
I2 Cu1 Cu1 61.8(2) 3_665 3_665 ?
I1 Cu1 Cu1 59.14(10) . 3_665 ?
I2 Cu1 Cu1 106.10(17) . 3_665 ?
Cu1 Cu1 Cu1 59.999(1) 2_655 3_665 ?
N1 Cu1 Cu1 112.1(6) . 10_557 ?
I2 Cu1 Cu1 56.59(13) 3_665 10_557 ?
I1 Cu1 Cu1 143.68(12) . 10_557 ?
I2 Cu1 Cu1 58.90(12) . 10_557 ?
Cu1 Cu1 Cu1 90.000(1) 2_655 10_557 ?
Cu1 Cu1 Cu1 89.999(1) 3_665 10_557 ?
C1A S1 C2 131.5(15) . . ?
C2 S1 C24 97.7(13) . . ?
C22 S2 C29 92.6(17) . . ?
C10 O2 C11 117(2) . . ?
C4 O1 C1 120(3) . . ?
C6A S2A C22 113(2) . . ?
C11 O3 C19 117(2) . . ?
C17 O4 C23 123(3) . . ?
C10 C3 C2 121(3) . . ?
C10 C3 C4 121(3) . . ?
C2 C3 C4 117(3) . . ?
C3 C10 C9 121(3) . . ?
C3 C10 O2 119(3) . . ?
C9 C10 O2 118(3) . . ?
O3 C11 O2 106(3) . . ?
O3 C11 H11A 110.5 . . ?
O2 C11 H11A 110.5 . . ?
O3 C11 H11B 110.5 . . ?
O2 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O1 C4 C5 128(3) . . ?
O1 C4 C3 116(3) . . ?
C5 C4 C3 116(3) . . ?
C8 C9 C10 116(3) . . ?
C8 C9 C13 123(3) . . ?
C10 C9 C13 120(3) . . ?
C3 C2 S1 112.4(19) . . ?
C3 C2 H2A 109.1 . . ?
S1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
S1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O4 C23 O4 110(4) . 10_556 ?
O4 C23 H23A 109.6 . . ?
O4 C23 H23A 109.6 10_556 . ?
O4 C23 H23B 109.6 . . ?
O4 C23 H23B 109.6 10_556 . ?
H23A C23 H23B 108.1 . . ?
O1 C1 O1 115(4) 10_556 . ?
O1 C1 H1A 108.6 10_556 . ?
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 108.6 10_556 . ?
O1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C18 C22 S2 108(2) . . ?
C18 C22 S2A 134(2) . . ?
C18 C22 H22A 110.2 . . ?
S2 C22 H22A 110.2 . . ?
C18 C22 H22B 110.2 . . ?
S2 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C18 C22 H22C 103.7 . . ?
S2A C22 H22C 103.7 . . ?
C18 C22 H22D 103.7 . . ?
S2A C22 H22D 103.7 . . ?
H22C C22 H22D 105.4 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C20 112(3) . . ?
C15 C16 C20 128(3) . . ?
O4 C17 C16 130(2) . . ?
O4 C17 C18 110(2) . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C22 116(2) . . ?
C17 C18 C22 124(3) . . ?
C14 C19 C18 120.0 . . ?
C14 C19 O3 117(2) . . ?
C18 C19 O3 123(2) . . ?
C13 C14 C19 125(3) . . ?
C13 C14 C15 115(3) . . ?
C19 C14 C15 120.0 . . ?
C9 C8 C5 122(3) . . ?
C9 C8 H8 119.0 . . ?
C5 C8 H8 119.0 . . ?
C4 C5 C8 122(3) . . ?
C4 C5 C6 114(4) . . ?
C8 C5 C6 123(4) . . ?
C26 N1 C27 120.0 . . ?
C26 N1 Cu1 120.0(13) . . ?
C27 N1 Cu1 120.0(13) . . ?
C25 C26 N1 120.0 . . ?
C25 C26 H26 120.0 . . ?
N1 C26 H26 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C28 C24 C25 120.0 . . ?
C28 C24 S1 110.8(16) . . ?
C25 C24 S1 128.5(16) . . ?
C24 C28 C27 120.0 . . ?
C24 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 N1 120.0 . . ?
C28 C27 H27 120.0 . . ?
N1 C27 H27 120.0 . . ?
C14 C13 C9 106(3) . . ?
C14 C13 C12 126(3) . . ?
C9 C13 C12 106(3) . . ?
C14 C13 H13 105.4 . . ?
C9 C13 H13 105.4 . . ?
C12 C13 H13 105.4 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 C33 120.0 . . ?
C30 C29 S2 137.9(15) . . ?
C33 C29 S2 102.1(15) . . ?
C32 C33 C29 120.0 . . ?
C32 C33 H33 120.0 . . ?
C29 C33 H33 120.0 . . ?
C33 C32 N2 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C32 H32 120.0 . . ?
C31 N2 C32 120.0 . . ?
C31 N2 Cu2A 106(3) . . ?
C32 N2 Cu2A 134(3) . . ?
N2 C31 C30 120.0 . . ?
N2 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.7 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 C5 108(4) 10_556 . ?
C5 C6 C7 111(3) 10_556 . ?
C5 C6 C7 111(3) . . ?
C5 C6 H6 108.9 10_556 . ?
C5 C6 H6 108.9 . . ?
C7 C6 H6 108.9 . . ?
C16 C20 C16 102(3) . 10_556 ?
C16 C20 C21 111(2) . . ?
C16 C20 C21 111(3) 10_556 . ?
C16 C20 H20 110.9 . . ?
C16 C20 H20 110.9 10_556 . ?
C21 C20 H20 110.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 Cu2A N2 75(3) 10_557 . ?
N2 Cu2A I5 116(3) 10_557 . ?
N2 Cu2A I5 115.7(18) . . ?
N2 Cu2A I3 104(3) 10_557 . ?
N2 Cu2A I3 104.2(18) . . ?
I5 Cu2A I3 128.7(7) . . ?
N1AA Cu2 C2AA 96.0(19) . 7_666 ?
N1AA Cu2 I5 121(2) . . ?
C2AA Cu2 I5 128(3) 7_666 . ?
N1AA Cu2 Cu2 110(2) . 10_557 ?
C2AA Cu2 Cu2 143(3) 7_666 10_557 ?
I5 Cu2 Cu2 58.9(6) . 10_557 ?
N1AA Cu2 I4 106(2) . . ?
C2AA Cu2 I4 23(4) 7_666 . ?
I5 Cu2 I4 105.6(8) . . ?
Cu2 Cu2 I4 142.6(5) 10_557 . ?
C7A C6A C10A 120.0 . . ?
C7A C6A S2A 109(4) . . ?
C10A C6A S2A 131(4) . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C7A C8A N2A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
N2A C8A H8A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
C9A N2A Cu1A 118(3) . 7_666 ?
C8A N2A Cu1A 119(3) . 7_666 ?
N2A C9A C10A 120.0 . . ?
N2A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C6A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C6A C10A H10A 120.0 . . ?
N1A Cu1A N2A 97(4) . 7_666 ?
N1A Cu1A I2 101.8(16) . . ?
N2A Cu1A I2 108(7) 7_666 . ?
N1A Cu1A I1 115.4(16) . . ?
N2A Cu1A I1 122(5) 7_666 . ?
I2 Cu1A I1 110.6(5) . . ?
C5AA C1AA C2AA 120.0 . . ?
C5AA C1AA I4 132(2) . 7_666 ?
C2AA C1AA I4 33(2) . 7_666 ?
C1AA C5AA C4AA 120.0 . . ?
C1AA C5AA H5AA 120.0 . . ?
C4AA C5AA H5AA 120.0 . . ?
N1AA C4AA C5AA 120.0 . . ?
N1AA C4AA H4AA 120.0 . . ?
C5AA C4AA H4AA 120.0 . . ?
C3AA N1AA C4AA 120.0 . . ?
C3AA N1AA Cu2 125(4) . . ?
C4AA N1AA Cu2 114(4) . . ?
C2AA C3AA N1AA 120.0 . . ?
C2AA C3AA I4 31(2) . 7_666 ?
N1AA C3AA I4 130(2) . 7_666 ?
C2AA C3AA H3AA 120.0 . . ?
N1AA C3AA H3AA 120.0 . . ?
I4 C3AA H3AA 102.0 7_666 . ?
I4 C2AA C3AA 108(4) 7_666 . ?
I4 C2AA C1AA 104(5) 7_666 . ?
C3AA C2AA C1AA 120.0 . . ?
I4 C2AA Cu2 99(3) 7_666 7_666 ?
C3AA C2AA Cu2 86(3) . 7_666 ?
C1AA C2AA Cu2 137(3) . 7_666 ?
I4 C2AA H2AA 56.0 7_666 . ?
C3AA C2AA H2AA 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
Cu2 C2AA H2AA 49.5 7_666 . ?
C2AA I4 C1AA 43(4) 7_666 7_666 ?
C2AA I4 C3AA 41(3) 7_666 7_666 ?
C1AA I4 C3AA 74(3) 7_666 7_666 ?
C2AA I4 Cu2 58(7) 7_666 . ?
C1AA I4 Cu2 94(2) 7_666 . ?
C3AA I4 Cu2 65(3) 7_666 . ?
C4A N1A C3A 120.0 . . ?
C4A N1A Cu1A 120(3) . . ?
C3A N1A Cu1A 114(3) . . ?
C5A C4A N1A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
N1A C4A H4A 120.0 . . ?
C1A C5A C4A 120.0 . . ?
C1A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C2A C1A C5A 120.0 . . ?
C2A C1A S1 128(2) . . ?
C5A C1A S1 107.8(16) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2AB 120.0 . . ?
C3A C2A H2AB 120.0 . . ?
C2A C3A N1A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
N1A C3A H3A 120.0 . . ?
Cu1 I2 Cu1 66.8(3) 2_655 11_657 ?
Cu1A I2 Cu1A 165.3(6) . 10_557 ?
Cu1 I2 Cu1 62.5(2) 2_655 . ?
Cu1 I2 Cu1 96.1(2) 11_657 . ?
Cu1 I2 Cu1 96.1(2) 2_655 10_557 ?
Cu1 I2 Cu1 62.5(2) 11_657 10_557 ?
Cu1 I2 Cu1 62.2(2) . 10_557 ?
Cu1 I1 Cu1 61.72(19) 3_665 2_655 ?
Cu1 I1 Cu1 61.72(19) 3_665 . ?
Cu1 I1 Cu1 61.7(2) 2_655 . ?
Cu1A I1 Cu1A 108.0(4) 2_655 3_665 ?
Cu1A I1 Cu1A 108.0(4) 2_655 . ?
Cu1A I1 Cu1A 108.0(4) 3_665 . ?
Cu2 I5 Cu2 62.2(11) 10_557 . ?

_refine_diff_density_max         1.999
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.199
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 720 270 ' '
2 -0.056 0.275 0.250 86 34 ' '
3 -0.099 0.330 0.750 161 42 ' '
4 0.099 0.670 0.250 161 51 ' '
5 0.056 0.725 0.750 86 45 ' '
6 0.155 0.476 0.250 9 1 ' '
7 0.333 0.667 0.750 300 84 ' '
8 0.330 0.429 0.250 161 41 ' '
9 0.275 0.331 0.750 86 31 ' '
10 0.331 0.056 0.250 86 36 ' '
11 0.429 1.099 0.750 161 45 ' '
12 0.321 0.845 0.250 9 2 ' '
13 0.571 0.901 0.250 161 48 ' '
14 0.667 0.333 0.250 300 81 ' '
15 0.476 0.321 0.750 9 2 ' '
16 0.524 0.679 0.250 9 1 ' '
17 0.670 0.571 0.750 161 51 ' '
18 0.669 0.944 0.750 86 42 ' '
19 0.725 0.669 0.250 86 48 ' '
20 0.679 0.155 0.750 9 1 ' '
21 0.845 0.524 0.750 9 1 ' '
_platon_squeeze_details          
;
;




####################################################################### 
# 
# 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_hcx-cu
_database_code_depnum_ccdc_archive 'CCDC 2087341'
loop_
_audit_author_name
_audit_author_address
JXF
;Hubei university
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_audit_creation_date             2021-02-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C124 H110 Cu8 I8 N10 O16 S8 [+ solvent]'
_chemical_formula_sum            'C124 H110 Cu8 I8 N10 O16 S8'
_chemical_formula_weight         3776.31
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   21.5046(17)
_cell_length_b                   16.0447(6)
_cell_length_c                   23.0476(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.557(9)
_cell_angle_gamma                90
_cell_volume                     7174.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.9310
_cell_measurement_theta_min      2.1270
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             6125.884
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.8518
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40013
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.8518
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8518
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  27.00   1.00    8.50    --  -11.59 -99.00  90.00   27
  2  ω      9.00  86.00   1.00    8.50    --   11.74  37.00 -30.00   77
  3  ω    -64.00  42.00   1.00    8.50    --   11.74 -77.00-150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0355794000
_diffrn_orient_matrix_UB_12      -0.0072089000
_diffrn_orient_matrix_UB_13      -0.0094171000
_diffrn_orient_matrix_UB_21      -0.0060255000
_diffrn_orient_matrix_UB_22      0.0008314000
_diffrn_orient_matrix_UB_23      -0.0327717000
_diffrn_orient_matrix_UB_31      0.0058113000
_diffrn_orient_matrix_UB_32      -0.0436264000
_diffrn_orient_matrix_UB_33      0.0009559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -29
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -15
_reflns_number_gt                9481
_reflns_number_total             17265
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.5602
_refine_diff_density_min         -2.6117
_refine_diff_density_rms         0.3869
_refine_ls_d_res_high            0.7181
_refine_ls_d_res_low             9.7003
_refine_ls_goodness_of_fit_ref   0.9434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     789
_refine_ls_number_reflns         17265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      0.9434
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1265
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C27(H27), C38(H38), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C15(H15a,H15b), C19(H19a,H19b), C30(H30a,H30b), C36(H36a,H36b),
 C37(H37a,H37b), C46(H46a,H46b), C54(H54a,H54b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C22(H22), C23(H23),
 C24(H24), C35(H35), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C56(H56),
  C57(H57), C59(H59), C60(H60), C126(H126)
2.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C29(H29a,H29b,H29c), C39(H39a,H39b,H39c), C53(H53a,H53b,
 H53c), C61(H61a,H61b,H61c)
;
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_refinement_flags_posn
C1 C 0.3519(4) 0.1479(4) 1.0283(3) 0.0337(19) Uani 1.000000 .
H1 H 0.3909(4) 0.1667(4) 1.0245(3) 0.040(2) Uiso 1.000000 R
C2 C 0.3288(4) 0.1929(4) 1.0678(3) 0.0254(17) Uani 1.000000 .
C3 C 0.2700(4) 0.1629(4) 1.0709(3) 0.0234(16) Uani 1.000000 .
C4 C 0.2331(4) 0.0915(4) 1.0366(3) 0.0211(15) Uani 1.000000 .
C5 C 0.2591(4) 0.0500(4) 0.9984(3) 0.0296(18) Uani 1.000000 .
C6 C 0.3191(4) 0.0773(4) 0.9949(3) 0.0277(17) Uani 1.000000 .
C7 C 0.3438(4) 0.0313(5) 0.9493(3) 0.0324(19) Uani 1.000000 .
H7 H 0.3307(4) -0.0273(5) 0.9484(3) 0.039(2) Uiso 1.000000 R
C8 C 0.4196(5) 0.0334(5) 0.9717(4) 0.048(2) Uani 1.000000 .
H8a H 0.4348(5) 0.0902(5) 0.976(2) 0.072(3) Uiso 1.000000 GR
H8b H 0.4416(5) 0.006(3) 1.0127(11) 0.072(3) Uiso 1.000000 GR
H8c H 0.4314(5) 0.005(3) 0.9412(12) 0.072(3) Uiso 1.000000 GR
C9 C 0.1669(4) 0.0638(4) 1.0350(3) 0.0240(17) Uani 1.000000 .
H9a H 0.1536(4) 0.1032(4) 1.0595(3) 0.029(2) Uiso 1.000000 R
H9b H 0.1321(4) 0.0664(4) 0.9908(3) 0.029(2) Uiso 1.000000 R
C10 C 0.1905(4) -0.0246(4) 1.1489(3) 0.0253(17) Uani 1.000000 .
C11 C 0.2082(5) -0.0879(4) 1.2439(4) 0.036(2) Uani 1.000000 .
H11 H 0.2073(5) -0.1361(4) 1.2660(4) 0.044(2) Uiso 1.000000 R
C12 C 0.2323(5) -0.0171(4) 1.2780(3) 0.038(2) Uani 1.000000 .
H12 H 0.2469(5) -0.0167(4) 1.3223(3) 0.046(2) Uiso 1.000000 R
C13 C 0.2351(5) 0.0543(4) 1.2460(3) 0.042(2) Uani 1.000000 .
H13 H 0.2505(5) 0.1042(4) 1.2681(3) 0.050(3) Uiso 1.000000 R
C14 C 0.2147(4) 0.0504(4) 1.1807(3) 0.036(2) Uani 1.000000 .
H14 H 0.2171(4) 0.0974(4) 1.1581(3) 0.043(2) Uiso 1.000000 R
C15 C 0.1804(4) -0.0173(4) 0.9021(3) 0.0297(18) Uani 1.000000 .
H15a H 0.1612(4) 0.0385(4) 0.8925(3) 0.036(2) Uiso 1.000000 R
H15b H 0.1426(4) -0.0560(4) 0.8928(3) 0.036(2) Uiso 1.000000 R
C16 C 0.2385(4) 0.0327(4) 0.8412(4) 0.0299(18) Uani 1.000000 .
C18 C 0.1990(4) 0.0626(5) 0.7795(4) 0.0324(19) Uani 1.000000 .
C19 C 0.1329(4) 0.0226(4) 0.7369(4) 0.0331(19) Uani 1.000000 .
H19a H 0.1234(4) 0.0331(4) 0.6924(4) 0.040(2) Uiso 1.000000 R
H19b H 0.1368(4) -0.0372(4) 0.7438(4) 0.040(2) Uiso 1.000000 R
C20 C -0.0048(4) -0.0013(4) 0.6961(3) 0.0283(17) Uani 1.000000 .
C21 C 0.0078(4) -0.0541(4) 0.6589(3) 0.0276(17) Uani 1.000000 .
H21 H 0.0522(4) -0.0598(4) 0.6622(3) 0.033(2) Uiso 1.000000 R
C22 C -0.0425(6) -0.0988(5) 0.6173(4) 0.055(3) Uani 1.000000 .
H22 H -0.0323(6) -0.1352(5) 0.5912(4) 0.067(3) Uiso 1.000000 R
C23 C -0.1085(5) -0.0954(5) 0.6097(4) 0.050(2) Uani 1.000000 .
H23 H -0.1423(5) -0.1290(5) 0.5797(4) 0.060(3) Uiso 1.000000 R
C24 C -0.1241(5) -0.0404(5) 0.6480(4) 0.051(2) Uani 1.000000 .
H24 H -0.1689(5) -0.0368(5) 0.6440(4) 0.062(3) Uiso 1.000000 R
C25 C 0.2253(5) 0.1318(5) 0.7602(4) 0.039(2) Uani 1.000000 .
C26 C 0.2884(5) 0.1651(5) 0.7975(4) 0.037(2) Uani 1.000000 .
C27 C 0.3164(5) 0.2420(5) 0.7734(4) 0.044(2) Uani 1.000000 .
H27 H 0.2965(5) 0.2382(5) 0.7264(4) 0.053(3) Uiso 1.000000 R
C28 C 0.2871(5) 0.3208(5) 0.7895(4) 0.041(2) Uani 1.000000 .
C29 C 0.3938(5) 0.2408(5) 0.7973(4) 0.054(3) Uani 1.000000 .
H29a H 0.4078(6) 0.2876(18) 0.7799(19) 0.082(4) Uiso 1.000000 GR
H29b H 0.4153(5) 0.244(3) 0.8434(5) 0.082(4) Uiso 1.000000 GR
H29c H 0.4073(6) 0.1901(15) 0.784(2) 0.082(4) Uiso 1.000000 GR
C30 C 0.1476(5) 0.2359(5) 0.6935(4) 0.044(2) Uani 1.000000 .
H30a H 0.1042(5) 0.2327(5) 0.6552(4) 0.053(3) Uiso 1.000000 R
H30b H 0.1372(5) 0.2391(5) 0.7304(4) 0.053(3) Uiso 1.000000 R
C31 C 0.2227(5) 0.3503(5) 0.7494(3) 0.038(2) Uani 1.000000 .
C32 C 0.1928(5) 0.4229(5) 0.7616(4) 0.039(2) Uani 1.000000 .
C33 C 0.2326(5) 0.4634(5) 0.8199(4) 0.042(2) Uani 1.000000 .
C34 C 0.2972(5) 0.4377(5) 0.8622(4) 0.037(2) Uani 1.000000 .
C35 C 0.3233(4) 0.3653(5) 0.8462(4) 0.039(2) Uani 1.000000 .
H35 H 0.3666(4) 0.3462(5) 0.8748(4) 0.046(2) Uiso 1.000000 R
C36 C 0.1238(5) 0.4547(5) 0.7150(4) 0.048(2) Uani 1.000000 .
H36a H 0.1230(5) 0.5151(5) 0.7164(4) 0.058(3) Uiso 1.000000 R
H36b H 0.1145(5) 0.4377(5) 0.6716(4) 0.058(3) Uiso 1.000000 R
C37 C 0.1734(5) 0.5276(5) 0.8742(4) 0.041(2) Uani 1.000000 .
H37a H 0.1563(5) 0.4711(5) 0.8714(4) 0.049(3) Uiso 1.000000 R
H37b H 0.1342(5) 0.5649(5) 0.8603(4) 0.049(3) Uiso 1.000000 R
C38 C 0.3363(5) 0.4821(5) 0.9257(4) 0.040(2) Uani 1.000000 .
H38 H 0.3216(5) 0.5405(5) 0.9187(4) 0.047(3) Uiso 1.000000 R
C39 C 0.4135(5) 0.4823(5) 0.9499(4) 0.049(2) Uani 1.000000 .
H39a H 0.4300(5) 0.4260(5) 0.955(2) 0.074(4) Uiso 1.000000 GR
H39b H 0.4256(5) 0.511(3) 0.9196(12) 0.074(4) Uiso 1.000000 GR
H39c H 0.4341(5) 0.510(3) 0.9906(12) 0.074(4) Uiso 1.000000 GR
C40 C 0.3125(4) 0.4466(4) 0.9746(3) 0.0327(19) Uani 1.000000 .
C41 C 0.2524(4) 0.4755(4) 0.9760(3) 0.0318(18) Uani 1.000000 .
C42 C 0.2287(4) 0.4433(4) 1.0189(3) 0.0295(18) Uani 1.000000 .
C43 C 0.2659(4) 0.3783(4) 1.0585(3) 0.0248(17) Uani 1.000000 .
C44 C 0.3249(4) 0.3463(4) 1.0587(3) 0.0293(18) Uani 1.000000 .
C45 C 0.3467(4) 0.3809(4) 1.0152(3) 0.0339(19) Uani 1.000000 .
H45 H 0.3858(4) 0.3591(4) 1.0132(3) 0.041(2) Uiso 1.000000 R
C46 C 0.2030(4) 0.2749(4) 1.0867(4) 0.0294(18) Uani 1.000000 .
H46a H 0.1781(4) 0.2708(4) 1.0403(4) 0.035(2) Uiso 1.000000 R
H46b H 0.1694(4) 0.2771(4) 1.1043(4) 0.035(2) Uiso 1.000000 R
C47 C -0.1271(7) 0.5185(7) 0.6670(6) 0.083(4) Uani 1.000000 .
H47 H -0.1693(7) 0.5097(7) 0.6683(6) 0.099(5) Uiso 1.000000 R
C48 C -0.1173(10) 0.5836(9) 0.6354(10) 0.168(9) Uani 1.000000 .
H48 H -0.1505(10) 0.6253(9) 0.6200(10) 0.202(10) Uiso 1.000000 R
C49 C -0.0583(9) 0.5897(9) 0.6252(8) 0.128(6) Uani 1.000000 .
H49 H -0.0565(9) 0.6283(9) 0.5958(8) 0.153(7) Uiso 1.000000 R
C50 C -0.0025(6) 0.5391(6) 0.6583(6) 0.074(3) Uani 1.000000 .
H50 H 0.0384(6) 0.5453(6) 0.6541(6) 0.089(4) Uiso 1.000000 R
C51 C -0.0090(6) 0.4814(6) 0.6961(5) 0.066(3) Uani 1.000000 .
C52 C 0.3629(4) 0.2726(4) 1.1005(3) 0.0319(19) Uani 1.000000 .
H52 H 0.3554(4) 0.2764(4) 1.1394(3) 0.038(2) Uiso 1.000000 R
C53 C 0.4398(4) 0.2727(5) 1.1231(4) 0.040(2) Uani 1.000000 .
H53a H 0.4503(4) 0.268(3) 1.0868(4) 0.060(3) Uiso 1.000000 GR
H53b H 0.4586(5) 0.3239(12) 1.1453(18) 0.060(3) Uiso 1.000000 GR
H53c H 0.4596(5) 0.2266(16) 1.1518(16) 0.060(3) Uiso 1.000000 GR
C54 C 0.1652(5) 0.4775(4) 1.0214(4) 0.037(2) Uani 1.000000 .
H54a H 0.1724(5) 0.4823(4) 1.0658(4) 0.045(2) Uiso 1.000000 R
H54b H 0.1556(5) 0.5327(4) 1.0023(4) 0.045(2) Uiso 1.000000 R
C55 C -0.0240(4) -0.4732(4) 1.0674(3) 0.0265(17) Uani 1.000000 .
C56 C -0.0286(5) -0.5572(4) 1.0807(4) 0.039(2) Uani 1.000000 .
H56 H -0.0707(5) -0.5848(4) 1.0614(4) 0.046(3) Uiso 1.000000 R
C57 C 0.0925(5) -0.4746(4) 1.1332(4) 0.046(2) Uani 1.000000 .
H57 H 0.1344(5) -0.4464(4) 1.1518(4) 0.055(3) Uiso 1.000000 R
C58 C -0.1427(4) -0.2247(4) 1.0977(3) 0.0259(17) Uani 1.000000 .
C59 C 0.0290(5) -0.5990(4) 1.1224(4) 0.035(2) Uani 1.000000 .
H59 H 0.0263(5) -0.6545(4) 1.1325(4) 0.042(2) Uiso 1.000000 R
C60 C 0.0907(5) -0.5571(4) 1.1490(5) 0.052(3) Uani 1.000000 .
H60 H 0.1307(5) -0.5841(4) 1.1772(5) 0.063(3) Uiso 1.000000 R
C61 C -0.2025(4) -0.2591(4) 1.1058(4) 0.037(2) Uani 1.000000 .
H61a H -0.2219(15) -0.2166(9) 1.122(2) 0.055(3) Uiso 1.000000 GR
H61b H -0.2368(10) -0.278(3) 1.0649(5) 0.055(3) Uiso 1.000000 GR
H61c H -0.1877(6) -0.3051(18) 1.1352(16) 0.055(3) Uiso 1.000000 GR
Cu5 Cu 0.04525(5) -0.06731(5) 1.01821(4) 0.0268(2) Uani 1.000000 .
Cu6 Cu -0.00550(5) -0.16933(5) 1.09461(4) 0.0314(2) Uani 1.000000 .
Cu7 Cu 0.14438(6) -0.20022(5) 1.13782(4) 0.0350(3) Uani 1.000000 .
Cu8 Cu 0.05523(6) -0.31310(5) 1.07951(5) 0.0368(3) Uani 1.000000 .
I1 I 0.00411(3) -0.00347(2) 1.10099(2) 0.02444(12) Uani 1.000000 .
I2 I -0.00659(3) -0.21560(3) 0.98315(2) 0.02972(13) Uani 1.000000 .
I3 I 0.07340(3) -0.25180(3) 1.19963(2) 0.03430(14) Uani 1.000000 .
I4 I 0.19114(3) -0.30512(3) 1.08665(3) 0.04125(16) Uani 1.000000 .
N1 N 0.1855(3) -0.0925(3) 1.1802(3) 0.0234(14) Uani 1.000000 .
N2 N 0.0373(4) -0.4335(3) 1.0927(3) 0.0287(15) Uani 1.000000 .
N3 N -0.0995(4) -0.1980(3) 1.0908(3) 0.0362(17) Uani 1.000000 .
N4 N -0.0711(5) 0.0107(5) 0.6933(4) 0.068(2) Uani 1.000000 .
N5 N -0.0715(6) 0.4645(6) 0.6981(5) 0.091(3) Uani 1.000000 .
O1 O 0.1859(3) 0.1621(3) 0.6982(2) 0.0426(15) Uani 1.000000 .
O2 O 0.1830(3) 0.3105(3) 0.6907(2) 0.0434(15) Uani 1.000000 .
O3 O 0.2133(3) -0.0359(3) 0.8620(2) 0.0303(12) Uani 1.000000 .
O4 O 0.2266(3) -0.0224(3) 0.9687(2) 0.0284(12) Uani 1.000000 .
O5 O 0.2453(3) 0.2023(2) 1.1109(2) 0.0257(12) Uani 1.000000 .
O6 O 0.2422(3) 0.3494(3) 1.1028(2) 0.0264(12) Uani 1.000000 .
O7 O 0.2185(3) 0.5454(3) 0.9396(2) 0.0384(14) Uani 1.000000 .
O8 O 0.2043(3) 0.5356(3) 0.8325(3) 0.0422(15) Uani 1.000000 .
S1 S 0.16526(11) -0.04112(10) 1.06591(8) 0.0247(4) Uani 1.000000 .
S2 S 0.06199(11) 0.06106(11) 0.75166(9) 0.0323(5) Uani 1.000000 .
S11 S -0.09196(13) -0.40832(11) 1.02248(13) 0.0544(7) Uani 1.000000 .
S12 S 0.05896(14) 0.41200(13) 0.73699(11) 0.0479(6) Uani 1.000000 .
C126 C 0.3271(5) 0.1323(5) 0.8585(4) 0.037(2) Uani 1.000000 .
H126 H 0.3699(5) 0.1554(5) 0.8842(4) 0.044(2) Uiso 1.000000 R
C125 C 0.3030(4) 0.0657(5) 0.8818(3) 0.0315(18) Uani 1.000000 .


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 H1 0.9300 . ?
C1 C2 1.409(9) . ?
C1 C6 1.380(10) . ?
C2 C3 1.383(10) . ?
C2 C52 1.505(9) . ?
C3 C4 1.423(9) . ?
C3 O5 1.397(7) . ?
C4 C5 1.398(9) . ?
C4 C9 1.476(9) . ?
C5 C6 1.398(10) . ?
C5 O4 1.375(8) . ?
C6 C7 1.553(9) . ?
C7 H7 0.9800 . ?
C7 C8 1.482(11) . ?
C7 C125 1.522(10) . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 S1 1.834(6) . ?
C10 C14 1.389(9) . ?
C10 N1 1.336(7) . ?
C10 S1 1.768(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.351(10) . ?
C11 N1 1.333(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(9) . ?
C14 H14 0.9300 . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 O3 1.417(7) . ?
C15 O4 1.427(8) . ?
C16 C18 1.391(10) . ?
C16 O3 1.399(8) . ?
C16 C125 1.400(11) . ?
C18 C19 1.481(11) . ?
C18 C25 1.404(10) . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 S2 1.808(7) . ?
C20 C21 1.312(9) . ?
C20 N4 1.414(11) . ?
C20 S2 1.765(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.307(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(11) . ?
C24 H24 0.9300 . ?
C24 N4 1.427(12) . ?
C25 C26 1.363(12) . ?
C25 O1 1.398(9) . ?
C26 C27 1.576(10) . ?
C26 C126 1.390(11) . ?
C27 H27 0.9800 . ?
C27 C28 1.529(11) . ?
C27 C29 1.509(12) . ?
C28 C31 1.375(12) . ?
C28 C35 1.395(11) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 O1 1.420(9) . ?
C30 O2 1.436(9) . ?
C31 C32 1.417(11) . ?
C31 O2 1.403(9) . ?
C32 C33 1.403(11) . ?
C32 C36 1.497(12) . ?
C33 C34 1.371(12) . ?
C33 O8 1.396(10) . ?
C34 C35 1.408(11) . ?
C34 C38 1.514(11) . ?
C35 H35 0.9300 . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 S12 1.810(8) . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C37 O7 1.425(9) . ?
C37 O8 1.391(8) . ?
C38 H38 0.9800 . ?
C38 C39 1.505(12) . ?
C38 C40 1.537(9) . ?
C39 H39a 0.9600 . ?
C39 H39b 0.9600 . ?
C39 H39c 0.9600 . ?
C40 C41 1.386(11) . ?
C40 C45 1.391(10) . ?
C41 C42 1.391(9) . ?
C41 O7 1.403(8) . ?
C42 C43 1.391(10) . ?
C42 C54 1.496(11) . ?
C43 C44 1.367(10) . ?
C43 O6 1.400(7) . ?
C44 C45 1.392(9) . ?
C44 C52 1.522(10) . ?
C45 H45 0.9300 . ?
C46 H46a 0.9700 . ?
C46 H46b 0.9700 . ?
C46 O5 1.435(8) . ?
C46 O6 1.417(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.342(15) . ?
C47 N5 1.399(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.391(19) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.321(12) . ?
C51 N5 1.392(13) . ?
C51 S12 1.753(11) . ?
C52 H52 0.9800 . ?
C52 C53 1.503(11) . ?
C53 H53a 0.9600 . ?
C53 H53b 0.9600 . ?
C53 H53c 0.9600 . ?
C54 H54a 0.9700 . ?
C54 H54b 0.9700 . ?
C54 S11 1.834(8) 3_557 ?
C55 C56 1.395(9) . ?
C55 N2 1.350(9) . ?
C55 S11 1.727(8) . ?
C56 H56 0.9300 . ?
C56 C59 1.371(11) . ?
C57 H57 0.9300 . ?
C57 C60 1.378(10) . ?
C57 N2 1.327(11) . ?
C58 C61 1.483(10) . ?
C58 N3 1.096(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.374(12) . ?
C60 H60 0.9300 . ?
C61 H61a 0.9600 . ?
C61 H61b 0.9600 . ?
C61 H61c 0.9600 . ?
Cu5 Cu5 2.7835(17) 3_557 ?
Cu5 Cu6 2.9374(11) . ?
Cu5 I1 2.7291(10) 3_557 ?
Cu5 I1 2.6320(9) . ?
Cu5 I2 2.6036(9) . ?
Cu5 S1 2.366(2) . ?
Cu6 Cu7 2.9760(15) . ?
Cu6 Cu8 2.7459(12) . ?
Cu6 I1 2.6683(9) . ?
Cu6 I2 2.6644(9) . ?
Cu6 I3 2.6352(11) . ?
Cu6 N3 2.037(7) . ?
Cu7 Cu8 2.5570(14) . ?
Cu7 I3 2.6307(10) . ?
Cu7 I4 2.5016(10) . ?
Cu7 N1 1.995(5) . ?
Cu8 I2 2.5690(11) . ?
Cu8 I3 2.8019(10) . ?
Cu8 I4 2.8585(12) . ?
Cu8 N2 2.018(5) . ?
C126 H126 0.9300 . ?
C126 C125 1.393(10) . ?

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 C1 H1 118.5(4) . . ?
C6 C1 H1 118.5(4) . . ?
C6 C1 C2 122.9(7) . . ?
C3 C2 C1 116.1(7) . . ?
C52 C2 C1 121.8(6) . . ?
C52 C2 C3 122.0(6) . . ?
C4 C3 C2 123.7(6) . . ?
O5 C3 C2 119.5(6) . . ?
O5 C3 C4 116.8(6) . . ?
C5 C4 C3 117.0(6) . . ?
C9 C4 C3 123.8(6) . . ?
C9 C4 C5 118.9(6) . . ?
C6 C5 C4 121.1(7) . . ?
O4 C5 C4 117.4(6) . . ?
O4 C5 C6 121.3(6) . . ?
C5 C6 C1 119.1(6) . . ?
C7 C6 C1 121.8(7) . . ?
C7 C6 C5 118.9(6) . . ?
H7 C7 C6 107.0(4) . . ?
C8 C7 C6 113.6(7) . . ?
C8 C7 H7 107.0(4) . . ?
C125 C7 C6 107.8(6) . . ?
C125 C7 H7 107.0(4) . . ?
C125 C7 C8 114.1(6) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C4 108.2(3) . . ?
H9b C9 C4 108.2(4) . . ?
H9b C9 H9a 107.3 . . ?
S1 C9 C4 116.5(5) . . ?
S1 C9 H9a 108.17(18) . . ?
S1 C9 H9b 108.2(2) . . ?
N1 C10 C14 121.4(6) . . ?
S1 C10 C14 124.8(5) . . ?
S1 C10 N1 113.8(5) . . ?
C12 C11 H11 118.2(4) . . ?
N1 C11 H11 118.2(4) . . ?
N1 C11 C12 123.6(6) . . ?
H12 C12 C11 120.6(4) . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 H12 120.6(4) . . ?
H13 C13 C12 120.6(4) . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.6(4) . . ?
C13 C14 C10 119.1(6) . . ?
H14 C14 C10 120.4(4) . . ?
H14 C14 C13 120.4(4) . . ?
H15b C15 H15a 107.9 . . ?
O3 C15 H15a 109.2(3) . . ?
O3 C15 H15b 109.2(4) . . ?
O4 C15 H15a 109.2(3) . . ?
O4 C15 H15b 109.2(4) . . ?
O4 C15 O3 112.2(6) . . ?
O3 C16 C18 117.7(7) . . ?
C125 C16 C18 123.1(7) . . ?
C125 C16 O3 119.2(7) . . ?
C19 C18 C16 121.1(7) . . ?
C25 C18 C16 116.4(8) . . ?
C25 C18 C19 122.5(7) . . ?
H19a C19 C18 109.2(4) . . ?
H19b C19 C18 109.2(4) . . ?
H19b C19 H19a 107.9 . . ?
S2 C19 C18 111.9(5) . . ?
S2 C19 H19a 109.2(2) . . ?
S2 C19 H19b 109.2(2) . . ?
N4 C20 C21 123.1(8) . . ?
S2 C20 C21 120.5(6) . . ?
S2 C20 N4 116.3(6) . . ?
H21 C21 C20 120.2(5) . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 H21 120.2(5) . . ?
H22 C22 C21 117.9(5) . . ?
C23 C22 C21 124.2(8) . . ?
C23 C22 H22 117.9(5) . . ?
H23 C23 C22 121.0(5) . . ?
C24 C23 C22 118.1(9) . . ?
C24 C23 H23 121.0(6) . . ?
H24 C24 C23 120.1(6) . . ?
N4 C24 C23 119.8(9) . . ?
N4 C24 H24 120.1(5) . . ?
C26 C25 C18 122.6(8) . . ?
O1 C25 C18 116.7(8) . . ?
O1 C25 C26 120.6(7) . . ?
C27 C26 C25 120.8(8) . . ?
C126 C26 C25 119.2(7) . . ?
C126 C26 C27 119.9(8) . . ?
H27 C27 C26 106.9(4) . . ?
C28 C27 C26 107.5(6) . . ?
C28 C27 H27 106.9(4) . . ?
C29 C27 C26 113.0(7) . . ?
C29 C27 H27 106.9(4) . . ?
C29 C27 C28 115.3(7) . . ?
C31 C28 C27 121.5(8) . . ?
C35 C28 C27 121.8(8) . . ?
C35 C28 C31 116.6(8) . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30b C30 H30a 107.7 . . ?
O1 C30 H30a 108.9(4) . . ?
O1 C30 H30b 108.9(4) . . ?
O2 C30 H30a 108.9(4) . . ?
O2 C30 H30b 108.9(4) . . ?
O2 C30 O1 113.4(7) . . ?
C32 C31 C28 124.1(8) . . ?
O2 C31 C28 120.6(8) . . ?
O2 C31 C32 115.2(8) . . ?
C33 C32 C31 115.4(9) . . ?
C36 C32 C31 122.2(8) . . ?
C36 C32 C33 122.4(8) . . ?
C34 C33 C32 123.7(8) . . ?
O8 C33 C32 116.3(9) . . ?
O8 C33 C34 120.0(8) . . ?
C35 C34 C33 117.3(8) . . ?
C38 C34 C33 121.1(8) . . ?
C38 C34 C35 121.4(8) . . ?
C34 C35 C28 122.8(8) . . ?
H35 C35 C28 118.6(5) . . ?
H35 C35 C34 118.6(5) . . ?
H36a C36 C32 110.0(5) . . ?
H36b C36 C32 110.0(4) . . ?
H36b C36 H36a 108.4 . . ?
S12 C36 C32 108.3(5) . . ?
S12 C36 H36a 110.0(3) . . ?
S12 C36 H36b 110.0(3) . . ?
H37b C37 H37a 107.7 . . ?
O7 C37 H37a 108.8(4) . . ?
O7 C37 H37b 108.8(4) . . ?
O8 C37 H37a 108.8(4) . . ?
O8 C37 H37b 108.8(4) . . ?
O8 C37 O7 113.7(7) . . ?
H38 C38 C34 106.6(4) . . ?
C39 C38 C34 115.1(7) . . ?
C39 C38 H38 106.6(5) . . ?
C40 C38 C34 108.2(6) . . ?
C40 C38 H38 106.6(4) . . ?
C40 C38 C39 113.1(7) . . ?
H39a C39 C38 109.5 . . ?
H39b C39 C38 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C38 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C41 C40 C38 120.2(7) . . ?
C45 C40 C38 121.8(7) . . ?
C45 C40 C41 117.8(6) . . ?
C42 C41 C40 121.6(7) . . ?
O7 C41 C40 120.1(6) . . ?
O7 C41 C42 117.8(7) . . ?
C43 C42 C41 117.5(7) . . ?
C54 C42 C41 120.8(7) . . ?
C54 C42 C43 121.7(6) . . ?
C44 C43 C42 123.6(6) . . ?
O6 C43 C42 116.1(6) . . ?
O6 C43 C44 120.2(6) . . ?
C45 C44 C43 116.7(7) . . ?
C52 C44 C43 122.5(6) . . ?
C52 C44 C45 120.6(7) . . ?
C44 C45 C40 122.8(7) . . ?
H45 C45 C40 118.6(4) . . ?
H45 C45 C44 118.6(5) . . ?
H46b C46 H46a 107.9 . . ?
O5 C46 H46a 109.2(3) . . ?
O5 C46 H46b 109.2(3) . . ?
O6 C46 H46a 109.2(3) . . ?
O6 C46 H46b 109.2(3) . . ?
O6 C46 O5 112.1(6) . . ?
C48 C47 H47 121.3(10) . . ?
N5 C47 H47 121.3(7) . . ?
N5 C47 C48 117.4(13) . . ?
H48 C48 C47 119.5(9) . . ?
C49 C48 C47 121.1(15) . . ?
C49 C48 H48 119.5(9) . . ?
H49 C49 C48 119.8(10) . . ?
C50 C49 C48 120.4(14) . . ?
C50 C49 H49 119.8(8) . . ?
H50 C50 C49 121.2(8) . . ?
C51 C50 C49 117.7(12) . . ?
C51 C50 H50 121.2(7) . . ?
N5 C51 C50 122.5(11) . . ?
S12 C51 C50 119.9(9) . . ?
S12 C51 N5 116.9(8) . . ?
C44 C52 C2 109.3(6) . . ?
H52 C52 C2 105.9(3) . . ?
H52 C52 C44 105.9(4) . . ?
C53 C52 C2 113.7(6) . . ?
C53 C52 C44 115.4(6) . . ?
C53 C52 H52 105.9(4) . . ?
H53a C53 C52 109.5 . . ?
H53b C53 C52 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C52 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H54a C54 C42 109.7(4) . . ?
H54b C54 C42 109.7(4) . . ?
H54b C54 H54a 108.2 . . ?
S11 C54 C42 109.8(5) 3_557 . ?
S11 C54 H54a 109.7(2) 3_557 . ?
S11 C54 H54b 109.7(3) 3_557 . ?
N2 C55 C56 120.6(8) . . ?
S11 C55 C56 126.3(7) . . ?
S11 C55 N2 113.0(5) . . ?
H56 C56 C55 120.0(5) . . ?
C59 C56 C55 119.9(8) . . ?
C59 C56 H56 120.0(5) . . ?
C60 C57 H57 118.5(6) . . ?
N2 C57 H57 118.5(5) . . ?
N2 C57 C60 123.1(9) . . ?
N3 C58 C61 178.4(8) . . ?
H59 C59 C56 120.6(5) . . ?
C60 C59 C56 118.7(7) . . ?
C60 C59 H59 120.6(5) . . ?
C59 C60 C57 118.9(9) . . ?
H60 C60 C57 120.6(6) . . ?
H60 C60 C59 120.6(5) . . ?
H61a C61 C58 109.5 . . ?
H61b C61 C58 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C58 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
I1 Cu5 Cu6 56.94(2) . . ?
I1 Cu5 Cu6 138.73(4) 3_557 . ?
I2 Cu5 Cu6 57.10(2) . . ?
I2 Cu5 I1 110.36(3) . . ?
I2 Cu5 I1 98.01(3) . 3_557 ?
S1 Cu5 Cu6 115.68(5) . . ?
S1 Cu5 I1 105.45(5) . 3_557 ?
S1 Cu5 I1 103.56(5) . . ?
S1 Cu5 I2 122.80(5) . . ?
Cu7 Cu6 Cu5 70.40(3) . . ?
Cu8 Cu6 Cu5 94.14(3) . . ?
Cu8 Cu6 Cu7 52.90(3) . . ?
I1 Cu6 Cu5 55.76(2) . . ?
I1 Cu6 Cu7 95.78(3) . . ?
I1 Cu6 Cu8 144.59(4) . . ?
I2 Cu6 Cu5 55.13(2) . . ?
I2 Cu6 Cu7 80.44(3) . . ?
I2 Cu6 Cu8 56.67(3) . . ?
I2 Cu6 I1 107.41(3) . . ?
I3 Cu6 Cu5 124.88(4) . . ?
I3 Cu6 Cu7 55.52(3) . . ?
I3 Cu6 Cu8 62.72(3) . . ?
I3 Cu6 I1 116.51(4) . . ?
I3 Cu6 I2 118.69(4) . . ?
N3 Cu6 Cu5 135.91(18) . . ?
N3 Cu6 Cu7 152.59(17) . . ?
N3 Cu6 Cu8 108.78(16) . . ?
N3 Cu6 I1 106.24(16) . . ?
N3 Cu6 I2 107.44(18) . . ?
N3 Cu6 I3 99.18(18) . . ?
Cu8 Cu7 Cu6 58.93(4) . . ?
I3 Cu7 Cu6 55.66(3) . . ?
I3 Cu7 Cu8 65.36(3) . . ?
I4 Cu7 Cu6 123.50(4) . . ?
I4 Cu7 Cu8 68.80(3) . . ?
I4 Cu7 I3 119.26(3) . . ?
N1 Cu7 Cu6 101.94(17) . . ?
N1 Cu7 Cu8 160.85(17) . . ?
N1 Cu7 I3 104.22(14) . . ?
N1 Cu7 I4 129.08(16) . . ?
Cu7 Cu8 Cu6 68.17(4) . . ?
I2 Cu8 Cu6 60.06(3) . . ?
I2 Cu8 Cu7 90.80(3) . . ?
I3 Cu8 Cu6 56.71(3) . . ?
I3 Cu8 Cu7 58.59(3) . . ?
I3 Cu8 I2 116.10(3) . . ?
I4 Cu8 Cu6 119.04(4) . . ?
I4 Cu8 Cu7 54.68(3) . . ?
I4 Cu8 I2 99.06(3) . . ?
I4 Cu8 I3 102.95(4) . . ?
N2 Cu8 Cu6 130.74(18) . . ?
N2 Cu8 Cu7 138.4(2) . . ?
N2 Cu8 I2 130.7(2) . . ?
N2 Cu8 I3 98.13(16) . . ?
N2 Cu8 I4 106.93(19) . . ?
Cu6 I1 Cu5 67.31(3) . . ?
Cu6 I1 Cu5 111.86(3) . 3_557 ?
Cu6 I2 Cu5 67.77(3) . . ?
Cu8 I2 Cu5 107.19(3) . . ?
Cu8 I2 Cu6 63.26(3) . . ?
Cu7 I3 Cu6 68.82(3) . . ?
Cu8 I3 Cu6 60.57(3) . . ?
Cu8 I3 Cu7 56.05(3) . . ?
Cu8 I4 Cu7 56.51(3) . . ?
C11 N1 C10 118.3(6) . . ?
Cu7 N1 C10 124.3(5) . . ?
Cu7 N1 C11 117.4(4) . . ?
C57 N2 C55 118.7(6) . . ?
Cu8 N2 C55 126.9(5) . . ?
Cu8 N2 C57 114.3(6) . . ?
Cu6 N3 C58 166.0(7) . . ?
C24 N4 C20 115.2(8) . . ?
C51 N5 C47 119.2(10) . . ?
C30 O1 C25 116.3(5) . . ?
C31 O2 C30 116.8(5) . . ?
C16 O3 C15 115.7(5) . . ?
C15 O4 C5 117.1(5) . . ?
C46 O5 C3 117.9(5) . . ?
C46 O6 C43 116.8(5) . . ?
C41 O7 C37 114.5(5) . . ?
C37 O8 C33 116.6(5) . . ?
C10 S1 C9 103.6(3) . . ?
Cu5 S1 C9 100.5(3) . . ?
Cu5 S1 C10 107.0(3) . . ?
C20 S2 C19 99.0(4) . . ?
C55 S11 C54 105.6(3) . 3_557 ?
C51 S12 C36 100.0(4) . . ?
H126 C126 C26 119.3(5) . . ?
C125 C126 C26 121.4(8) . . ?
C125 C126 H126 119.3(5) . . ?
C16 C125 C7 120.9(7) . . ?
C126 C125 C7 121.8(8) . . ?
C126 C125 C16 117.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.5(8) . . . . ?
C1 C2 C3 O5 177.7(6) . . . . ?
C1 C2 C52 C44 94.1(7) . . . . ?
C1 C2 C52 C53 -36.3(7) . . . . ?
C1 C6 C5 C4 -2.0(8) . . . . ?
C1 C6 C5 O4 -176.6(6) . . . . ?
C1 C6 C7 C8 34.5(8) . . . . ?
C1 C6 C7 C125 -93.0(8) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C2 C3 C4 C9 -174.1(7) . . . . ?
C2 C3 O5 C46 83.1(7) . . . . ?
C2 C52 C44 C43 81.9(6) . . . . ?
C2 C52 C44 C45 -93.7(6) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C3 C4 C5 O4 175.5(6) . . . . ?
C3 C4 C9 S1 -120.2(6) . . . . ?
C3 O5 C46 O6 -91.7(6) . . . . ?
C4 C5 C6 C7 -177.2(7) . . . . ?
C4 C5 O4 C15 101.6(7) . . . . ?
C5 C6 C7 C8 -150.4(7) . . . . ?
C5 C6 C7 C125 82.2(7) . . . . ?
C5 O4 C15 O3 92.8(6) . . . . ?
C6 C7 C125 C16 -86.2(6) . . . . ?
C6 C7 C125 C126 92.0(6) . . . . ?
C7 C125 C16 C18 179.2(6) . . . . ?
C7 C125 C16 O3 -3.6(7) . . . . ?
C7 C125 C126 C26 -177.8(6) . . . . ?
C10 C14 C13 C12 1.5(10) . . . . ?
C10 N1 C11 C12 3.8(8) . . . . ?
C11 C12 C13 C14 -1.6(10) . . . . ?
C15 O3 C16 C18 -99.7(6) . . . . ?
C15 O3 C16 C125 82.8(6) . . . . ?
C16 C18 C19 S2 84.7(7) . . . . ?
C16 C18 C25 C26 4.4(8) . . . . ?
C16 C18 C25 O1 179.8(6) . . . . ?
C16 C125 C126 C26 0.5(8) . . . . ?
C18 C25 C26 C27 179.1(7) . . . . ?
C18 C25 C26 C126 -3.2(8) . . . . ?
C18 C25 O1 C30 103.2(7) . . . . ?
C20 C21 C22 C23 -0.8(9) . . . . ?
C20 N4 C24 C23 -1.3(8) . . . . ?
C21 C22 C23 C24 0.8(11) . . . . ?
C22 C23 C24 N4 0.3(10) . . . . ?
C25 C26 C27 C28 84.4(8) . . . . ?
C25 C26 C27 C29 -147.2(8) . . . . ?
C25 C26 C126 C125 0.7(9) . . . . ?
C25 O1 C30 O2 94.3(6) . . . . ?
C26 C27 C28 C31 -84.5(7) . . . . ?
C26 C27 C28 C35 93.9(7) . . . . ?
C27 C28 C31 C32 -180.0(6) . . . . ?
C27 C28 C31 O2 -2.7(7) . . . . ?
C27 C28 C35 C34 -179.7(6) . . . . ?
C28 C31 C32 C33 -1.8(8) . . . . ?
C28 C31 C32 C36 177.3(7) . . . . ?
C28 C31 O2 C30 79.0(8) . . . . ?
C28 C35 C34 C33 1.3(8) . . . . ?
C28 C35 C34 C38 176.9(6) . . . . ?
C30 O2 C31 C32 -103.5(7) . . . . ?
C31 C32 C33 C34 1.9(8) . . . . ?
C31 C32 C33 O8 179.3(6) . . . . ?
C31 C32 C36 S12 93.5(7) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C32 C33 C34 C38 -177.4(7) . . . . ?
C32 C33 O8 C37 100.3(7) . . . . ?
C33 C34 C38 C39 -148.3(7) . . . . ?
C33 C34 C38 C40 84.1(8) . . . . ?
C33 O8 C37 O7 93.3(7) . . . . ?
C34 C38 C40 C41 -82.1(7) . . . . ?
C34 C38 C40 C45 92.9(8) . . . . ?
C37 O7 C41 C40 83.9(7) . . . . ?
C37 O7 C41 C42 -103.8(6) . . . . ?
C38 C40 C41 C42 178.6(7) . . . . ?
C38 C40 C41 O7 -9.4(8) . . . . ?
C38 C40 C45 C44 -178.2(7) . . . . ?
C40 C41 C42 C43 -2.8(8) . . . . ?
C40 C41 C42 C54 177.7(7) . . . . ?
C40 C45 C44 C43 2.1(8) . . . . ?
C40 C45 C44 C52 178.0(7) . . . . ?
C41 C42 C43 C44 1.9(8) . . . . ?
C41 C42 C43 O6 177.7(6) . . . . ?
C41 C42 C54 S11 100.7(6) . . . 3_557 ?
C42 C43 C44 C45 -1.5(8) . . . . ?
C42 C43 C44 C52 -177.3(7) . . . . ?
C42 C43 O6 C46 101.1(7) . . . . ?
C43 C44 C52 C53 -148.6(7) . . . . ?
C43 O6 C46 O5 90.9(6) . . . . ?
C47 C48 C49 C50 -13(2) . . . . ?
C47 N5 C51 C50 -10.5(12) . . . . ?
C47 N5 C51 S12 179.1(9) . . . . ?
C48 C49 C50 C51 4.5(19) . . . . ?
C49 C50 C51 N5 7.2(15) . . . . ?
C49 C50 C51 S12 177.3(11) . . . . ?
C55 C56 C59 C60 -1.6(8) . . . . ?
C55 N2 C57 C60 2.3(8) . . . . ?
C56 C59 C60 C57 0.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.085 0.250 0.372 679.4 130.3 ?
2 0.014 0.750 0.727 679.4 142.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.391
_oxdiff_exptl_absorpt_empirical_full_min 0.453
