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

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

data_anb157_sq
_database_code_depnum_ccdc_archive 'CCDC 2045854'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.50 H51 Cu3 I3 N3 O1.50 P3'
_chemical_formula_weight         1448.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.0496(8)
_cell_length_b                   18.3670(7)
_cell_length_c                   18.5626(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5471.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6620
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.978
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            19606
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             10419
_reflns_number_gt                9655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.938
_reflns_Friedel_fraction_full    0.953

_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+6.8393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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 3860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10419
_refine_ls_number_parameters     587
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 0.34931(7) 0.67295(6) 0.64127(6) 0.0334(3) Uani 1 1 d D . . . .
Cu2 Cu 0.42632(7) 0.59418(6) 0.55498(6) 0.0340(3) Uani 1 1 d D . . . .
Cu3 Cu 0.16979(6) 0.82232(5) 0.83792(5) 0.0242(2) Uani 1 1 d . . . . .
I1 I 0.37432(4) 0.72785(3) 0.51084(3) 0.03486(16) Uani 1 1 d . U . . .
I2 I 0.50181(19) 0.63888(19) 0.67952(16) 0.0502(6) Uani 0.802(10) 1 d D U P A 1
I2' I 0.5096(7) 0.6507(6) 0.6752(7) 0.0359(14) Uani 0.198(10) 1 d D U P A 2
I3 I 0.26889(17) 0.55186(10) 0.59677(19) 0.0466(6) Uani 0.802(10) 1 d D U P A 1
I3' I 0.2927(7) 0.5409(4) 0.6223(6) 0.0454(14) Uani 0.198(10) 1 d D U P A 2
P1 P 0.27983(13) 0.73514(11) 0.72175(10) 0.0215(4) Uani 1 1 d . . . . .
N1 N 0.1238(4) 0.7952(3) 0.7378(3) 0.0216(14) Uani 1 1 d . . . . .
C111 C 0.1742(5) 0.7607(4) 0.6919(4) 0.0225(16) Uani 1 1 d . . . . .
C112 C 0.1545(6) 0.7482(4) 0.6196(4) 0.0291(19) Uani 1 1 d . . . . .
H112 H 0.192309 0.723922 0.588463 0.035 Uiso 1 1 calc R U . . .
C113 C 0.0781(5) 0.7723(5) 0.5950(5) 0.0311(19) Uani 1 1 d . . . . .
H113 H 0.063178 0.766444 0.545768 0.037 Uiso 1 1 calc R U . . .
C114 C 0.0245(5) 0.8045(5) 0.6418(5) 0.0294(19) Uani 1 1 d . . . . .
H114 H -0.029197 0.819162 0.625961 0.035 Uiso 1 1 calc R U . . .
C115 C 0.0480(5) 0.8159(5) 0.7118(4) 0.0273(18) Uani 1 1 d . . . . .
H115 H 0.009944 0.839098 0.743543 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2804(4) 0.8639(4) 0.7981(3) 0.0224(14) Uani 1 1 d . . . . .
C121 C 0.3235(5) 0.8235(4) 0.7484(4) 0.0229(16) Uani 1 1 d . . . . .
C122 C 0.3978(6) 0.8459(5) 0.7198(5) 0.034(2) Uani 1 1 d . . . . .
H122 H 0.426395 0.816028 0.686126 0.041 Uiso 1 1 calc R U . . .
C123 C 0.4310(7) 0.9124(6) 0.7404(5) 0.042(2) Uani 1 1 d . . . . .
H123 H 0.481832 0.929426 0.720397 0.050 Uiso 1 1 calc R U . . .
C124 C 0.3878(6) 0.9535(5) 0.7911(5) 0.037(2) Uani 1 1 d . . . . .
H124 H 0.409062 0.999026 0.806815 0.044 Uiso 1 1 calc R U . . .
C125 C 0.3135(6) 0.9270(5) 0.8182(5) 0.033(2) Uani 1 1 d . . . . .
H125 H 0.284656 0.955395 0.852920 0.040 Uiso 1 1 calc R U . . .
N3 N 0.2204(4) 0.7226(4) 0.8611(3) 0.0223(14) Uani 1 1 d . . . . .
C131 C 0.2652(6) 0.6902(4) 0.8097(4) 0.0274(18) Uani 1 1 d . . . . .
C132 C 0.3048(6) 0.6233(5) 0.8201(5) 0.032(2) Uani 1 1 d . . . . .
H132 H 0.337581 0.602090 0.782981 0.038 Uiso 1 1 calc R U . . .
C133 C 0.2951(6) 0.5886(5) 0.8862(5) 0.039(2) Uani 1 1 d . . . . .
H133 H 0.320722 0.542780 0.895009 0.047 Uiso 1 1 calc R U . . .
C134 C 0.2467(6) 0.6225(5) 0.9397(5) 0.037(2) Uani 1 1 d . . . . .
H134 H 0.239449 0.599981 0.985314 0.044 Uiso 1 1 calc R U . . .
C135 C 0.2103(6) 0.6879(5) 0.9253(5) 0.033(2) Uani 1 1 d . . . . .
H135 H 0.176787 0.710043 0.961322 0.040 Uiso 1 1 calc R U . . .
P2 P 0.49506(13) 0.51277(11) 0.49125(10) 0.0213(4) Uani 1 1 d . . . . .
C211 C 0.4475(5) 0.4877(4) 0.4058(4) 0.0229(17) Uani 1 1 d . . . . .
C212 C 0.4658(5) 0.4221(5) 0.3711(5) 0.031(2) Uani 1 1 d . . . . .
H212 H 0.502188 0.387876 0.393047 0.037 Uiso 1 1 calc R U . . .
C213 C 0.4309(6) 0.4071(6) 0.3049(5) 0.042(3) Uani 1 1 d . . . . .
H213 H 0.443690 0.362565 0.281377 0.051 Uiso 1 1 calc R U . . .
C214 C 0.3787(7) 0.4550(7) 0.2729(5) 0.051(3) Uani 1 1 d . . . . .
H214 H 0.356278 0.444523 0.226694 0.061 Uiso 1 1 calc R U . . .
C215 C 0.3577(6) 0.5194(7) 0.3076(6) 0.047(3) Uani 1 1 d . . . . .
H215 H 0.320230 0.552691 0.285625 0.056 Uiso 1 1 calc R U . . .
C216 C 0.3914(6) 0.5348(5) 0.3739(5) 0.036(2) Uani 1 1 d . . . . .
H216 H 0.375988 0.578349 0.398103 0.043 Uiso 1 1 calc R U . . .
C221 C 0.6008(5) 0.5391(4) 0.4662(4) 0.0241(17) Uani 1 1 d . . . . .
C222 C 0.6335(5) 0.5331(4) 0.3972(4) 0.0240(17) Uani 1 1 d . . . . .
H222 H 0.600203 0.513975 0.359329 0.029 Uiso 1 1 calc R U . . .
C223 C 0.7143(6) 0.5549(5) 0.3834(5) 0.031(2) Uani 1 1 d . . . . .
H223 H 0.735886 0.551196 0.335858 0.038 Uiso 1 1 calc R U . . .
C224 C 0.7637(6) 0.5819(5) 0.4375(5) 0.036(2) Uani 1 1 d . . . . .
H224 H 0.819089 0.596987 0.427128 0.043 Uiso 1 1 calc R U . . .
C225 C 0.7334(6) 0.5873(5) 0.5067(5) 0.039(2) Uani 1 1 d . . . . .
H225 H 0.768245 0.604618 0.544385 0.047 Uiso 1 1 calc R U . . .
C226 C 0.6504(6) 0.5670(5) 0.5212(5) 0.033(2) Uani 1 1 d . . . . .
H226 H 0.628290 0.572297 0.568399 0.039 Uiso 1 1 calc R U . . .
C231 C 0.5102(6) 0.4244(4) 0.5358(4) 0.0282(19) Uani 1 1 d . . . . .
C232 C 0.5824(6) 0.3833(5) 0.5293(5) 0.037(2) Uani 1 1 d . . . . .
H232 H 0.627937 0.401216 0.501750 0.044 Uiso 1 1 calc R U . . .
C233 C 0.5879(7) 0.3164(6) 0.5629(6) 0.048(3) Uani 1 1 d . . . . .
H233 H 0.637410 0.288693 0.557259 0.058 Uiso 1 1 calc R U . . .
C234 C 0.5242(7) 0.2884(5) 0.6042(6) 0.051(3) Uani 1 1 d . . . . .
H234 H 0.529354 0.242729 0.627727 0.061 Uiso 1 1 calc R U . . .
C235 C 0.4518(8) 0.3300(6) 0.6100(7) 0.063(4) Uani 1 1 d . . . . .
H235 H 0.406179 0.311749 0.637173 0.075 Uiso 1 1 calc R U . . .
C236 C 0.4453(7) 0.3970(6) 0.5772(6) 0.047(3) Uani 1 1 d . . . . .
H236 H 0.395786 0.424809 0.582886 0.056 Uiso 1 1 calc R U . . .
P3 P 0.08252(15) 0.88575(11) 0.90141(11) 0.0255(5) Uani 1 1 d . . . . .
C311 C -0.0242(5) 0.8526(5) 0.8902(4) 0.0261(18) Uani 1 1 d . . . . .
C312 C -0.0927(6) 0.8970(5) 0.8752(5) 0.035(2) Uani 1 1 d . . . . .
H312 H -0.085803 0.948354 0.873087 0.042 Uiso 1 1 calc R U . . .
C313 C -0.1694(6) 0.8673(5) 0.8636(5) 0.038(2) Uani 1 1 d . . . . .
H313 H -0.214972 0.898035 0.851580 0.046 Uiso 1 1 calc R U . . .
C314 C -0.1818(6) 0.7924(5) 0.8692(6) 0.044(2) Uani 1 1 d . . . . .
H314 H -0.235803 0.772073 0.863186 0.052 Uiso 1 1 calc R U . . .
C315 C -0.1143(7) 0.7483(5) 0.8837(8) 0.057(3) Uani 1 1 d . . . . .
H315 H -0.121867 0.697084 0.886772 0.068 Uiso 1 1 calc R U . . .
C316 C -0.0366(6) 0.7771(5) 0.8936(7) 0.048(3) Uani 1 1 d . . . . .
H316 H 0.009251 0.745731 0.902805 0.058 Uiso 1 1 calc R U . . .
C321 C 0.0811(6) 0.9815(5) 0.8757(5) 0.033(2) Uani 1 1 d . . . . .
C322 C 0.0514(7) 1.0374(5) 0.9199(5) 0.041(2) Uani 1 1 d . . . . .
H322 H 0.029441 1.025897 0.966032 0.049 Uiso 1 1 calc R U . . .
C323 C 0.0535(7) 1.1094(5) 0.8973(6) 0.046(3) Uani 1 1 d . . . . .
H323 H 0.031764 1.147042 0.926981 0.055 Uiso 1 1 calc R U . . .
C324 C 0.0874(7) 1.1253(6) 0.8316(6) 0.048(3) Uani 1 1 d . . . . .
H324 H 0.090826 1.174617 0.816644 0.058 Uiso 1 1 calc R U . . .
C325 C 0.1166(7) 1.0719(5) 0.7870(6) 0.045(3) Uani 1 1 d . . . . .
H325 H 0.138676 1.083912 0.741015 0.054 Uiso 1 1 calc R U . . .
C326 C 0.1135(6) 0.9999(5) 0.8094(5) 0.037(2) Uani 1 1 d . . . . .
H326 H 0.134126 0.962686 0.778668 0.044 Uiso 1 1 calc R U . . .
C331 C 0.0969(6) 0.8877(4) 0.9991(4) 0.0290(19) Uani 1 1 d . . . . .
C332 C 0.0331(6) 0.9007(6) 1.0470(5) 0.038(2) Uani 1 1 d . . . . .
H332 H -0.022287 0.906240 1.029830 0.046 Uiso 1 1 calc R U . . .
C333 C 0.0493(7) 0.9056(6) 1.1203(5) 0.041(2) Uani 1 1 d . . . . .
H333 H 0.005184 0.916057 1.152808 0.049 Uiso 1 1 calc R U . . .
C334 C 0.1274(7) 0.8956(5) 1.1456(5) 0.040(2) Uani 1 1 d . . . . .
H334 H 0.137722 0.897423 1.195907 0.048 Uiso 1 1 calc R U . . .
C335 C 0.1925(6) 0.8827(5) 1.0980(5) 0.038(2) Uani 1 1 d . . . . .
H335 H 0.247540 0.876377 1.115696 0.045 Uiso 1 1 calc R U . . .
C336 C 0.1769(6) 0.8791(5) 1.0246(5) 0.033(2) Uani 1 1 d . . . . .
H336 H 0.221383 0.870704 0.991879 0.039 Uiso 1 1 calc R 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
Cu1 Cu2 2.4873(14) . ?
Cu1 I1 2.6534(12) . ?
Cu1 I2 2.624(3) . ?
Cu1 I2' 2.679(12) . ?
Cu1 I3 2.701(2) . ?
Cu1 I3' 2.614(6) . ?
Cu1 P1 2.186(2) . ?
Cu2 I1 2.7196(13) . ?
Cu2 I2 2.736(3) . ?
Cu2 I2' 2.800(12) . ?
Cu2 I3 2.755(2) . ?
Cu2 I3' 2.668(6) . ?
Cu2 P2 2.203(2) . ?
Cu3 N1 2.061(6) . ?
Cu3 N2 2.068(7) . ?
Cu3 N3 2.050(7) . ?
Cu3 P3 2.170(2) . ?
P1 C111 1.844(8) . ?
P1 C121 1.836(8) . ?
P1 C131 1.844(8) . ?
N1 C111 1.335(10) . ?
N1 C115 1.362(11) . ?
C111 C112 1.397(11) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(13) . ?
C113 H113 0.9500 . ?
C113 C114 1.358(13) . ?
C114 H114 0.9500 . ?
C114 C115 1.369(12) . ?
C115 H115 0.9500 . ?
N2 C121 1.371(10) . ?
N2 C125 1.329(11) . ?
C121 C122 1.368(12) . ?
C122 H122 0.9500 . ?
C122 C123 1.386(14) . ?
C123 H123 0.9500 . ?
C123 C124 1.391(15) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(13) . ?
C125 H125 0.9500 . ?
N3 C131 1.335(11) . ?
N3 C135 1.361(10) . ?
C131 C132 1.396(12) . ?
C132 H132 0.9500 . ?
C132 C133 1.392(13) . ?
C133 H133 0.9500 . ?
C133 C134 1.406(14) . ?
C134 H134 0.9500 . ?
C134 C135 1.362(14) . ?
C135 H135 0.9500 . ?
P2 C211 1.820(8) . ?
P2 C221 1.825(9) . ?
P2 C231 1.837(8) . ?
C211 C212 1.398(12) . ?
C211 C216 1.382(12) . ?
C212 H212 0.9500 . ?
C212 C213 1.378(12) . ?
C213 H213 0.9500 . ?
C213 C214 1.351(16) . ?
C214 H214 0.9500 . ?
C214 C215 1.389(17) . ?
C215 H215 0.9500 . ?
C215 C216 1.373(14) . ?
C216 H216 0.9500 . ?
C221 C222 1.388(11) . ?
C221 C226 1.392(12) . ?
C222 H222 0.9500 . ?
C222 C223 1.381(12) . ?
C223 H223 0.9500 . ?
C223 C224 1.373(13) . ?
C224 H224 0.9500 . ?
C224 C225 1.377(13) . ?
C225 H225 0.9500 . ?
C225 C226 1.411(13) . ?
C226 H226 0.9500 . ?
C231 C232 1.389(13) . ?
C231 C236 1.388(14) . ?
C232 H232 0.9500 . ?
C232 C233 1.381(14) . ?
C233 H233 0.9500 . ?
C233 C234 1.378(16) . ?
C234 H234 0.9500 . ?
C234 C235 1.394(17) . ?
C235 H235 0.9500 . ?
C235 C236 1.378(14) . ?
C236 H236 0.9500 . ?
P3 C311 1.829(9) . ?
P3 C321 1.823(9) . ?
P3 C331 1.828(8) . ?
C311 C312 1.398(13) . ?
C311 C316 1.403(13) . ?
C312 H312 0.9500 . ?
C312 C313 1.364(13) . ?
C313 H313 0.9500 . ?
C313 C314 1.394(14) . ?
C314 H314 0.9500 . ?
C314 C315 1.380(14) . ?
C315 H315 0.9500 . ?
C315 C316 1.366(14) . ?
C316 H316 0.9500 . ?
C321 C322 1.397(13) . ?
C321 C326 1.378(14) . ?
C322 H322 0.9500 . ?
C322 C323 1.389(14) . ?
C323 H323 0.9500 . ?
C323 C324 1.366(16) . ?
C324 H324 0.9500 . ?
C324 C325 1.367(15) . ?
C325 H325 0.9500 . ?
C325 C326 1.387(13) . ?
C326 H326 0.9500 . ?
C331 C332 1.377(13) . ?
C331 C336 1.378(13) . ?
C332 H332 0.9500 . ?
C332 C333 1.387(13) . ?
C333 H333 0.9500 . ?
C333 C334 1.351(14) . ?
C334 H334 0.9500 . ?
C334 C335 1.388(13) . ?
C335 H335 0.9500 . ?
C335 C336 1.387(13) . ?
C336 H336 0.9500 . ?

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
Cu2 Cu1 I1 63.78(4) . . ?
Cu2 Cu1 I2 64.66(8) . . ?
Cu2 Cu1 I2' 65.5(3) . . ?
Cu2 Cu1 I3 63.99(5) . . ?
Cu2 Cu1 I3' 63.00(14) . . ?
I1 Cu1 I2' 97.3(3) . . ?
I1 Cu1 I3 96.09(8) . . ?
I2 Cu1 I1 101.33(9) . . ?
I2 Cu1 I3 109.40(8) . . ?
I3' Cu1 I1 106.4(2) . . ?
I3' Cu1 I2' 102.9(3) . . ?
P1 Cu1 Cu2 175.86(8) . . ?
P1 Cu1 I1 120.14(7) . . ?
P1 Cu1 I2 114.55(10) . . ?
P1 Cu1 I2' 114.1(3) . . ?
P1 Cu1 I3 113.30(8) . . ?
P1 Cu1 I3' 113.57(15) . . ?
Cu1 Cu2 I1 61.08(4) . . ?
Cu1 Cu2 I2 60.09(7) . . ?
Cu1 Cu2 I2' 60.5(3) . . ?
Cu1 Cu2 I3 61.77(5) . . ?
Cu1 Cu2 I3' 60.83(14) . . ?
I1 Cu2 I2 96.87(8) . . ?
I1 Cu2 I2' 93.0(2) . . ?
I1 Cu2 I3 93.33(8) . . ?
I2 Cu2 I3 104.64(8) . . ?
I3' Cu2 I1 103.0(3) . . ?
I3' Cu2 I2' 98.4(3) . . ?
P2 Cu2 Cu1 171.71(8) . . ?
P2 Cu2 I1 127.21(7) . . ?
P2 Cu2 I2 115.82(9) . . ?
P2 Cu2 I2' 116.1(3) . . ?
P2 Cu2 I3 114.78(8) . . ?
P2 Cu2 I3' 113.88(16) . . ?
N1 Cu3 N2 94.3(3) . . ?
N1 Cu3 P3 112.8(2) . . ?
N2 Cu3 P3 123.36(19) . . ?
N3 Cu3 N1 96.6(3) . . ?
N3 Cu3 N2 93.7(3) . . ?
N3 Cu3 P3 128.43(19) . . ?
Cu1 I1 Cu2 55.14(3) . . ?
Cu1 I2 Cu2 55.25(6) . . ?
Cu1 I2' Cu2 53.9(2) . . ?
Cu1 I3 Cu2 54.24(5) . . ?
Cu1 I3' Cu2 56.17(13) . . ?
C111 P1 Cu1 113.3(3) . . ?
C121 P1 Cu1 116.8(3) . . ?
C121 P1 C111 101.9(4) . . ?
C121 P1 C131 101.9(4) . . ?
C131 P1 Cu1 115.8(3) . . ?
C131 P1 C111 105.3(4) . . ?
C111 N1 Cu3 118.2(5) . . ?
C111 N1 C115 116.6(7) . . ?
C115 N1 Cu3 124.9(5) . . ?
N1 C111 P1 119.1(6) . . ?
N1 C111 C112 123.6(8) . . ?
C112 C111 P1 117.1(7) . . ?
C111 C112 H112 121.1 . . ?
C113 C112 C111 117.8(8) . . ?
C113 C112 H112 121.1 . . ?
C112 C113 H113 120.4 . . ?
C114 C113 C112 119.3(7) . . ?
C114 C113 H113 120.4 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(8) . . ?
C115 C114 H114 120.0 . . ?
N1 C115 C114 122.6(8) . . ?
N1 C115 H115 118.7 . . ?
C114 C115 H115 118.7 . . ?
C121 N2 Cu3 118.3(5) . . ?
C125 N2 Cu3 124.4(6) . . ?
C125 N2 C121 117.3(7) . . ?
N2 C121 P1 117.8(6) . . ?
C122 C121 P1 119.6(7) . . ?
C122 C121 N2 122.6(8) . . ?
C121 C122 H122 120.3 . . ?
C121 C122 C123 119.5(9) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.9 . . ?
C122 C123 C124 118.2(9) . . ?
C124 C123 H123 120.9 . . ?
C123 C124 H124 120.5 . . ?
C125 C124 C123 119.0(9) . . ?
C125 C124 H124 120.5 . . ?
N2 C125 C124 123.4(9) . . ?
N2 C125 H125 118.3 . . ?
C124 C125 H125 118.3 . . ?
C131 N3 Cu3 117.5(5) . . ?
C131 N3 C135 118.8(7) . . ?
C135 N3 Cu3 123.7(6) . . ?
N3 C131 P1 120.1(6) . . ?
N3 C131 C132 122.6(8) . . ?
C132 C131 P1 117.3(7) . . ?
C131 C132 H132 120.8 . . ?
C133 C132 C131 118.3(9) . . ?
C133 C132 H132 120.8 . . ?
C132 C133 H133 120.6 . . ?
C132 C133 C134 118.8(8) . . ?
C134 C133 H133 120.6 . . ?
C133 C134 H134 120.3 . . ?
C135 C134 C133 119.3(8) . . ?
C135 C134 H134 120.3 . . ?
N3 C135 C134 122.2(9) . . ?
N3 C135 H135 118.9 . . ?
C134 C135 H135 118.9 . . ?
C211 P2 Cu2 115.4(3) . . ?
C211 P2 C221 103.6(4) . . ?
C211 P2 C231 102.9(4) . . ?
C221 P2 Cu2 115.0(3) . . ?
C221 P2 C231 103.0(4) . . ?
C231 P2 Cu2 115.1(3) . . ?
C212 C211 P2 122.1(6) . . ?
C216 C211 P2 119.2(7) . . ?
C216 C211 C212 118.6(8) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 C211 119.8(9) . . ?
C213 C212 H212 120.1 . . ?
C212 C213 H213 119.5 . . ?
C214 C213 C212 120.9(10) . . ?
C214 C213 H213 119.5 . . ?
C213 C214 H214 120.0 . . ?
C213 C214 C215 120.0(9) . . ?
C215 C214 H214 120.0 . . ?
C214 C215 H215 120.1 . . ?
C216 C215 C214 119.7(10) . . ?
C216 C215 H215 120.1 . . ?
C211 C216 H216 119.6 . . ?
C215 C216 C211 120.7(10) . . ?
C215 C216 H216 119.6 . . ?
C222 C221 P2 124.5(6) . . ?
C222 C221 C226 119.4(8) . . ?
C226 C221 P2 116.2(6) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 C221 120.2(8) . . ?
C223 C222 H222 119.9 . . ?
C222 C223 H223 119.6 . . ?
C224 C223 C222 120.8(8) . . ?
C224 C223 H223 119.6 . . ?
C223 C224 H224 119.9 . . ?
C223 C224 C225 120.3(8) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 120.2 . . ?
C224 C225 C226 119.5(9) . . ?
C226 C225 H225 120.2 . . ?
C221 C226 C225 119.8(8) . . ?
C221 C226 H226 120.1 . . ?
C225 C226 H226 120.1 . . ?
C232 C231 P2 123.4(7) . . ?
C236 C231 P2 118.1(7) . . ?
C236 C231 C232 118.5(9) . . ?
C231 C232 H232 120.1 . . ?
C233 C232 C231 119.8(10) . . ?
C233 C232 H232 120.1 . . ?
C232 C233 H233 118.8 . . ?
C234 C233 C232 122.4(10) . . ?
C234 C233 H233 118.8 . . ?
C233 C234 H234 121.4 . . ?
C233 C234 C235 117.2(9) . . ?
C235 C234 H234 121.4 . . ?
C234 C235 H235 119.4 . . ?
C236 C235 C234 121.2(11) . . ?
C236 C235 H235 119.4 . . ?
C231 C236 H236 119.6 . . ?
C235 C236 C231 120.8(11) . . ?
C235 C236 H236 119.6 . . ?
C311 P3 Cu3 111.3(3) . . ?
C321 P3 Cu3 112.6(3) . . ?
C321 P3 C311 106.3(4) . . ?
C321 P3 C331 104.0(4) . . ?
C331 P3 Cu3 117.9(3) . . ?
C331 P3 C311 103.7(4) . . ?
C312 C311 P3 124.4(7) . . ?
C312 C311 C316 118.3(9) . . ?
C316 C311 P3 117.2(7) . . ?
C311 C312 H312 119.7 . . ?
C313 C312 C311 120.6(9) . . ?
C313 C312 H312 119.7 . . ?
C312 C313 H313 119.6 . . ?
C312 C313 C314 120.8(9) . . ?
C314 C313 H313 119.6 . . ?
C313 C314 H314 120.6 . . ?
C315 C314 C313 118.8(10) . . ?
C315 C314 H314 120.6 . . ?
C314 C315 H315 119.5 . . ?
C316 C315 C314 121.0(9) . . ?
C316 C315 H315 119.5 . . ?
C311 C316 H316 119.8 . . ?
C315 C316 C311 120.4(9) . . ?
C315 C316 H316 119.8 . . ?
C322 C321 P3 124.0(7) . . ?
C326 C321 P3 117.7(7) . . ?
C326 C321 C322 118.3(9) . . ?
C321 C322 H322 119.5 . . ?
C323 C322 C321 120.9(10) . . ?
C323 C322 H322 119.5 . . ?
C322 C323 H323 120.6 . . ?
C324 C323 C322 118.8(10) . . ?
C324 C323 H323 120.6 . . ?
C323 C324 H324 119.2 . . ?
C323 C324 C325 121.7(10) . . ?
C325 C324 H324 119.2 . . ?
C324 C325 H325 120.4 . . ?
C324 C325 C326 119.3(10) . . ?
C326 C325 H325 120.4 . . ?
C321 C326 C325 121.0(10) . . ?
C321 C326 H326 119.5 . . ?
C325 C326 H326 119.5 . . ?
C332 C331 P3 123.4(7) . . ?
C332 C331 C336 119.4(8) . . ?
C336 C331 P3 117.1(7) . . ?
C331 C332 H332 119.8 . . ?
C331 C332 C333 120.4(9) . . ?
C333 C332 H332 119.8 . . ?
C332 C333 H333 119.8 . . ?
C334 C333 C332 120.4(9) . . ?
C334 C333 H333 119.8 . . ?
C333 C334 H334 120.0 . . ?
C333 C334 C335 120.0(9) . . ?
C335 C334 H334 120.0 . . ?
C334 C335 H335 120.1 . . ?
C336 C335 C334 119.8(9) . . ?
C336 C335 H335 120.1 . . ?
C331 C336 C335 120.0(9) . . ?
C331 C336 H336 120.0 . . ?
C335 C336 H336 120.0 . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.114




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_anb15
_database_code_depnum_ccdc_archive 'CCDC 2045855'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H70 Cl16 Cu4 I4 N6 P4'
_chemical_formula_weight         2496.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.32556(19)
_cell_length_b                   12.5965(2)
_cell_length_c                   14.6574(3)
_cell_angle_alpha                97.7266(15)
_cell_angle_beta                 95.1796(15)
_cell_angle_gamma                93.0511(13)
_cell_volume                     2240.90(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8449
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      28.85

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.907
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            18310
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.271
_diffrn_reflns_theta_max         28.923
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9781
_reflns_number_gt                8032
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9781
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 0.06981(3) 0.10788(3) 0.50314(3) 0.01866(9) Uani 1 1 d . . . . .
Cu2 Cu 0.28130(3) 0.24711(3) 0.22369(3) 0.01803(9) Uani 1 1 d . . . . .
I1 I 0.10520(2) 0.25662(2) 0.64902(2) 0.02069(6) Uani 1 1 d . . . . .
I2 I -0.14444(2) 0.07862(2) 0.45701(2) 0.01772(5) Uani 1 1 d . . . . .
P1 P 0.15356(6) 0.16098(5) 0.38620(5) 0.01369(16) Uani 1 1 d . . . . .
N1 N 0.3629(2) 0.21071(17) 0.34273(17) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.1875(2) 0.10536(17) 0.20170(17) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.16084(19) 0.33048(17) 0.28460(17) 0.0161(5) Uani 1 1 d . . . . .
C111 C 0.3036(2) 0.1734(2) 0.4060(2) 0.0155(6) Uani 1 1 d . . . . .
C112 C 0.3516(3) 0.1406(2) 0.4860(2) 0.0205(7) Uani 1 1 d . . . . .
H112 H 0.307555 0.115717 0.529671 0.025 Uiso 1 1 calc R U . . .
C113 C 0.4640(3) 0.1445(2) 0.5014(2) 0.0275(8) Uani 1 1 d . . . . .
H113 H 0.498329 0.121815 0.555467 0.033 Uiso 1 1 calc R U . . .
C114 C 0.5256(3) 0.1820(2) 0.4370(2) 0.0291(8) Uani 1 1 d . . . . .
H114 H 0.603114 0.184850 0.445557 0.035 Uiso 1 1 calc R U . . .
C115 C 0.4725(3) 0.2153(2) 0.3599(2) 0.0251(7) Uani 1 1 d . . . . .
H115 H 0.515453 0.242816 0.316636 0.030 Uiso 1 1 calc R U . . .
C121 C 0.1322(2) 0.0783(2) 0.2715(2) 0.0141(6) Uani 1 1 d . . . . .
C122 C 0.0577(2) -0.0109(2) 0.2599(2) 0.0192(7) Uani 1 1 d . . . . .
H122 H 0.018860 -0.027591 0.309885 0.023 Uiso 1 1 calc R U . . .
C123 C 0.0411(3) -0.0745(2) 0.1752(2) 0.0239(7) Uani 1 1 d . . . . .
H123 H -0.009260 -0.135638 0.166065 0.029 Uiso 1 1 calc R U . . .
C124 C 0.0981(3) -0.0490(2) 0.1038(2) 0.0270(8) Uani 1 1 d . . . . .
H124 H 0.088358 -0.092268 0.044996 0.032 Uiso 1 1 calc R U . . .
C125 C 0.1702(3) 0.0415(2) 0.1196(2) 0.0242(7) Uani 1 1 d . . . . .
H125 H 0.209284 0.059233 0.070140 0.029 Uiso 1 1 calc R U . . .
C131 C 0.1160(2) 0.29207(19) 0.3551(2) 0.0141(6) Uani 1 1 d . . . . .
C132 C 0.0387(3) 0.3466(2) 0.4031(2) 0.0194(7) Uani 1 1 d . . . . .
H132 H 0.008843 0.318257 0.452952 0.023 Uiso 1 1 calc R U . . .
C133 C 0.0059(3) 0.4426(2) 0.3773(2) 0.0221(7) Uani 1 1 d . . . . .
H133 H -0.046929 0.480993 0.409127 0.026 Uiso 1 1 calc R U . . .
C134 C 0.0509(3) 0.4816(2) 0.3051(2) 0.0205(7) Uani 1 1 d . . . . .
H134 H 0.030209 0.547536 0.286424 0.025 Uiso 1 1 calc R U . . .
C135 C 0.1268(3) 0.4232(2) 0.2603(2) 0.0194(7) Uani 1 1 d . . . . .
H135 H 0.156434 0.449977 0.209560 0.023 Uiso 1 1 calc R U . . .
P2 P 0.36462(6) 0.33368(5) 0.12903(5) 0.01642(17) Uani 1 1 d . . . . .
C211 C 0.4537(2) 0.4472(2) 0.1898(2) 0.0180(6) Uani 1 1 d . . . . .
C212 C 0.5565(3) 0.4755(2) 0.1653(2) 0.0219(7) Uani 1 1 d . . . . .
H212 H 0.583495 0.435245 0.113595 0.026 Uiso 1 1 calc R U . . .
C213 C 0.6205(3) 0.5618(2) 0.2152(2) 0.0257(7) Uani 1 1 d . . . . .
H213 H 0.691277 0.579105 0.198277 0.031 Uiso 1 1 calc R U . . .
C214 C 0.5817(3) 0.6224(2) 0.2892(2) 0.0266(8) Uani 1 1 d . . . . .
H214 H 0.624644 0.682451 0.322577 0.032 Uiso 1 1 calc R U . . .
C215 C 0.4795(3) 0.5948(2) 0.3144(2) 0.0280(8) Uani 1 1 d . . . . .
H215 H 0.452581 0.635846 0.365751 0.034 Uiso 1 1 calc R U . . .
C216 C 0.4161(3) 0.5077(2) 0.2656(2) 0.0236(7) Uani 1 1 d . . . . .
H216 H 0.346352 0.489366 0.284032 0.028 Uiso 1 1 calc R U . . .
C221 C 0.4526(2) 0.2627(2) 0.0520(2) 0.0169(6) Uani 1 1 d . . . . .
C222 C 0.4747(3) 0.2955(2) -0.0317(2) 0.0225(7) Uani 1 1 d . . . . .
H222 H 0.440541 0.355443 -0.051508 0.027 Uiso 1 1 calc R U . . .
C223 C 0.5460(3) 0.2418(2) -0.0865(2) 0.0275(8) Uani 1 1 d . . . . .
H223 H 0.560265 0.264533 -0.143710 0.033 Uiso 1 1 calc R U . . .
C224 C 0.5963(3) 0.1551(2) -0.0575(2) 0.0299(8) Uani 1 1 d . . . . .
H224 H 0.646616 0.119157 -0.094206 0.036 Uiso 1 1 calc R U . . .
C225 C 0.5737(3) 0.1206(3) 0.0241(3) 0.0359(9) Uani 1 1 d . . . . .
H225 H 0.607462 0.060090 0.043305 0.043 Uiso 1 1 calc R U . . .
C226 C 0.5018(3) 0.1738(2) 0.0787(2) 0.0269(8) Uani 1 1 d . . . . .
H226 H 0.486056 0.149085 0.134834 0.032 Uiso 1 1 calc R U . . .
C231 C 0.2716(2) 0.3965(2) 0.0511(2) 0.0177(6) Uani 1 1 d . . . . .
C232 C 0.2857(3) 0.5025(2) 0.0366(2) 0.0234(7) Uani 1 1 d . . . . .
H232 H 0.347484 0.545638 0.066986 0.028 Uiso 1 1 calc R U . . .
C233 C 0.2113(3) 0.5465(2) -0.0214(2) 0.0287(8) Uani 1 1 d . . . . .
H233 H 0.222170 0.619467 -0.030363 0.034 Uiso 1 1 calc R U . . .
C234 C 0.1221(3) 0.4853(3) -0.0659(2) 0.0367(9) Uani 1 1 d . . . . .
H234 H 0.071418 0.515594 -0.106110 0.044 Uiso 1 1 calc R U . . .
C235 C 0.1060(3) 0.3790(3) -0.0522(3) 0.0447(10) Uani 1 1 d . . . . .
H235 H 0.044713 0.336076 -0.083765 0.054 Uiso 1 1 calc R U . . .
C236 C 0.1785(3) 0.3359(2) 0.0070(3) 0.0336(9) Uani 1 1 d . . . . .
H236 H 0.165335 0.263964 0.018049 0.040 Uiso 1 1 calc R U . . .
C1 C -0.2171(3) 0.2289(2) 0.6938(2) 0.0318(8) Uani 1 1 d . . . . .
H1A H -0.241953 0.275284 0.647738 0.038 Uiso 1 1 calc R U . . .
H1B H -0.149262 0.197490 0.674910 0.038 Uiso 1 1 calc R U . . .
Cl11 Cl -0.18953(7) 0.30728(6) 0.80364(6) 0.0335(2) Uani 1 1 d . . . . .
Cl12 Cl -0.31805(7) 0.12505(7) 0.69553(6) 0.0357(2) Uani 1 1 d . . . . .
C2 C 0.3024(4) 0.5263(3) 0.5636(3) 0.0470(11) Uani 1 1 d . . . . .
H2A H 0.364383 0.559078 0.607823 0.056 Uiso 1 1 calc R U . . .
H2B H 0.252021 0.486806 0.598107 0.056 Uiso 1 1 calc R U . . .
Cl21 Cl 0.35103(8) 0.43650(7) 0.47857(6) 0.0417(2) Uani 1 1 d . . . . .
Cl22 Cl 0.23303(8) 0.62912(7) 0.51656(7) 0.0423(2) Uani 1 1 d . . . . .
C3 C 0.6870(3) -0.1044(3) 0.2286(3) 0.0402(9) Uani 1 1 d . . . . .
H3A H 0.743317 -0.102304 0.281522 0.048 Uiso 1 1 calc R U . . .
H3B H 0.649799 -0.177201 0.216951 0.048 Uiso 1 1 calc R U . . .
Cl31 Cl 0.59113(8) -0.00992(7) 0.25753(7) 0.0421(2) Uani 1 1 d . . . . .
Cl32 Cl 0.75050(9) -0.07991(8) 0.13051(7) 0.0470(3) Uani 1 1 d . . . . .
C4 C 0.8250(3) 0.2054(3) 0.2224(3) 0.0436(10) Uani 1 1 d . . . . .
H4A H 0.779236 0.137683 0.203545 0.052 Uiso 1 1 calc R U . . .
H4B H 0.862740 0.202337 0.284475 0.052 Uiso 1 1 calc R U . . .
Cl41 Cl 0.74126(9) 0.31252(8) 0.22919(7) 0.0498(3) Uani 1 1 d . . . . .
Cl42 Cl 0.92232(8) 0.21566(7) 0.14396(7) 0.0437(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.6344(4) . yes
Cu1 I2 2.6596(4) . yes
Cu1 I2 2.6848(4) 2_556 yes
Cu1 P1 2.2372(8) . yes
Cu2 N1 2.053(3) . yes
Cu2 N2 2.046(2) . yes
Cu2 N3 2.063(2) . yes
Cu2 P2 2.1711(8) . yes
P1 C111 1.841(3) . ?
P1 C121 1.845(3) . ?
P1 C131 1.843(3) . ?
N1 C111 1.348(4) . ?
N1 C115 1.349(4) . ?
N2 C121 1.350(4) . ?
N2 C125 1.348(4) . ?
N3 C131 1.347(3) . ?
N3 C135 1.344(3) . ?
C111 C112 1.388(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.379(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.380(5) . ?
C115 H115 0.9500 . ?
C121 C122 1.396(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.377(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.375(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.388(4) . ?
C125 H125 0.9500 . ?
C131 C132 1.391(4) . ?
C132 H132 0.9500 . ?
C132 C133 1.385(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.373(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.378(4) . ?
C135 H135 0.9500 . ?
P2 C211 1.832(3) . ?
P2 C221 1.818(3) . ?
P2 C231 1.830(3) . ?
C211 C212 1.390(4) . ?
C211 C216 1.391(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.389(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.377(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.385(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.386(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.391(4) . ?
C221 C226 1.386(4) . ?
C222 H222 0.9500 . ?
C222 C223 1.386(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.381(4) . ?
C224 H224 0.9500 . ?
C224 C225 1.374(5) . ?
C225 H225 0.9500 . ?
C225 C226 1.386(5) . ?
C226 H226 0.9500 . ?
C231 C232 1.384(4) . ?
C231 C236 1.399(4) . ?
C232 H232 0.9500 . ?
C232 C233 1.382(4) . ?
C233 H233 0.9500 . ?
C233 C234 1.369(5) . ?
C234 H234 0.9500 . ?
C234 C235 1.387(5) . ?
C235 H235 0.9500 . ?
C235 C236 1.373(5) . ?
C236 H236 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 Cl11 1.766(3) . ?
C1 Cl12 1.761(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 Cl21 1.738(4) . ?
C2 Cl22 1.771(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 Cl31 1.760(4) . ?
C3 Cl32 1.752(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 Cl41 1.739(4) . ?
C4 Cl42 1.747(4) . ?

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
I1 Cu1 I2 108.330(14) . . yes
I1 Cu1 I2 110.362(14) . 2_556 yes
I2 Cu1 I2 108.447(13) . 2_556 yes
P1 Cu1 I1 109.55(2) . . yes
P1 Cu1 I2 109.79(2) . 2_556 yes
P1 Cu1 I2 110.35(3) . . yes
N1 Cu2 N3 97.44(10) . . yes
N1 Cu2 P2 121.05(7) . . yes
N2 Cu2 N1 93.12(9) . . yes
N2 Cu2 N3 92.90(9) . . yes
N2 Cu2 P2 131.14(7) . . yes
N3 Cu2 P2 113.59(7) . . yes
Cu1 I2 Cu1 71.552(13) . 2_556 yes
C111 P1 Cu1 114.55(10) . . ?
C111 P1 C121 101.35(13) . . ?
C111 P1 C131 104.60(12) . . ?
C121 P1 Cu1 119.12(9) . . ?
C131 P1 Cu1 114.78(9) . . ?
C131 P1 C121 100.25(12) . . ?
C111 N1 Cu2 118.1(2) . . ?
C111 N1 C115 117.3(3) . . ?
C115 N1 Cu2 124.5(2) . . ?
C121 N2 Cu2 118.05(18) . . ?
C125 N2 Cu2 124.1(2) . . ?
C125 N2 C121 117.6(2) . . ?
C131 N3 Cu2 118.40(18) . . ?
C135 N3 Cu2 123.84(19) . . ?
C135 N3 C131 117.7(2) . . ?
N1 C111 P1 120.0(2) . . ?
N1 C111 C112 122.3(3) . . ?
C112 C111 P1 117.7(2) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.4(3) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 120.6 . . ?
C114 C113 C112 118.9(3) . . ?
C114 C113 H113 120.6 . . ?
C113 C114 H114 120.7 . . ?
C113 C114 C115 118.7(3) . . ?
C115 C114 H114 120.7 . . ?
N1 C115 C114 123.4(3) . . ?
N1 C115 H115 118.3 . . ?
C114 C115 H115 118.3 . . ?
N2 C121 P1 119.9(2) . . ?
N2 C121 C122 122.1(3) . . ?
C122 C121 P1 118.0(2) . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.1(3) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 120.2 . . ?
C124 C123 C122 119.5(3) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 H124 120.8 . . ?
C123 C124 C125 118.5(3) . . ?
C125 C124 H124 120.8 . . ?
N2 C125 C124 123.2(3) . . ?
N2 C125 H125 118.4 . . ?
C124 C125 H125 118.4 . . ?
N3 C131 P1 119.3(2) . . ?
N3 C131 C132 121.9(2) . . ?
C132 C131 P1 118.7(2) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 C131 119.2(3) . . ?
C133 C132 H132 120.4 . . ?
C132 C133 H133 120.5 . . ?
C134 C133 C132 118.9(3) . . ?
C134 C133 H133 120.5 . . ?
C133 C134 H134 120.6 . . ?
C133 C134 C135 118.9(3) . . ?
C135 C134 H134 120.6 . . ?
N3 C135 C134 123.3(3) . . ?
N3 C135 H135 118.3 . . ?
C134 C135 H135 118.3 . . ?
C211 P2 Cu2 112.15(10) . . ?
C221 P2 Cu2 119.28(9) . . ?
C221 P2 C211 103.45(13) . . ?
C221 P2 C231 103.67(13) . . ?
C231 P2 Cu2 113.28(10) . . ?
C231 P2 C211 103.33(13) . . ?
C212 C211 P2 124.0(2) . . ?
C212 C211 C216 118.3(3) . . ?
C216 C211 P2 117.7(2) . . ?
C211 C212 H212 119.5 . . ?
C213 C212 C211 121.1(3) . . ?
C213 C212 H212 119.5 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.2(3) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.4 . . ?
C213 C214 C215 119.3(3) . . ?
C215 C214 H214 120.4 . . ?
C214 C215 H215 119.7 . . ?
C214 C215 C216 120.7(3) . . ?
C216 C215 H215 119.7 . . ?
C211 C216 H216 119.7 . . ?
C215 C216 C211 120.5(3) . . ?
C215 C216 H216 119.7 . . ?
C222 C221 P2 122.6(2) . . ?
C226 C221 P2 118.7(2) . . ?
C226 C221 C222 118.6(3) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.7(3) . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 120.1 . . ?
C224 C223 C222 119.7(3) . . ?
C224 C223 H223 120.1 . . ?
C223 C224 H224 119.9 . . ?
C225 C224 C223 120.1(3) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 119.9 . . ?
C224 C225 C226 120.2(3) . . ?
C226 C225 H225 119.9 . . ?
C221 C226 H226 119.7 . . ?
C225 C226 C221 120.5(3) . . ?
C225 C226 H226 119.7 . . ?
C232 C231 P2 123.5(2) . . ?
C232 C231 C236 118.0(3) . . ?
C236 C231 P2 118.4(2) . . ?
C231 C232 H232 119.5 . . ?
C233 C232 C231 121.0(3) . . ?
C233 C232 H232 119.5 . . ?
C232 C233 H233 119.9 . . ?
C234 C233 C232 120.2(3) . . ?
C234 C233 H233 119.9 . . ?
C233 C234 H234 120.1 . . ?
C233 C234 C235 119.8(3) . . ?
C235 C234 H234 120.1 . . ?
C234 C235 H235 120.0 . . ?
C236 C235 C234 120.0(3) . . ?
C236 C235 H235 120.0 . . ?
C231 C236 H236 119.6 . . ?
C235 C236 C231 120.9(3) . . ?
C235 C236 H236 119.6 . . ?
H1A C1 H1B 108.0 . . ?
Cl11 C1 H1A 109.4 . . ?
Cl11 C1 H1B 109.4 . . ?
Cl12 C1 H1A 109.4 . . ?
Cl12 C1 H1B 109.4 . . ?
Cl12 C1 Cl11 111.23(18) . . ?
H2A C2 H2B 107.9 . . ?
Cl21 C2 H2A 109.2 . . ?
Cl21 C2 H2B 109.2 . . ?
Cl21 C2 Cl22 112.1(2) . . ?
Cl22 C2 H2A 109.2 . . ?
Cl22 C2 H2B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
Cl31 C3 H3A 109.1 . . ?
Cl31 C3 H3B 109.1 . . ?
Cl32 C3 H3A 109.1 . . ?
Cl32 C3 H3B 109.1 . . ?
Cl32 C3 Cl31 112.29(19) . . ?
H4A C4 H4B 107.8 . . ?
Cl41 C4 H4A 109.1 . . ?
Cl41 C4 H4B 109.1 . . ?
Cl41 C4 Cl42 112.62(19) . . ?
Cl42 C4 H4A 109.1 . . ?
Cl42 C4 H4B 109.1 . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.102



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_anb147lt
_database_code_depnum_ccdc_archive 'CCDC 2046361'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tri-nuclear complex of copper(I) iodide with tris(2-pyridyl)  phosphine and triphenylphosphine (benzonitrile solvate)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H47 Cu3 I3 N4 P3'
_chemical_formula_sum            'C58 H47 Cu3 I3 N4 P3'
_chemical_formula_weight         1464.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   17.1143(10)
_cell_length_b                   17.8898(11)
_cell_length_c                   18.7126(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5729.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.82

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             2856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.844
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90098
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15774
_reflns_number_gt                11318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.904
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0392P)²+7.6573P] 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 4287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(6)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         15774
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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
I1 I 0.89351(3) 0.77262(3) 0.53030(2) 0.04026(12) Uani 1 1 d . . . . .
I2 I 0.98802(4) 0.87714(4) 0.70436(3) 0.05992(18) Uani 1 1 d . . . . .
I3 I 0.78631(4) 0.96381(3) 0.61270(4) 0.06494(19) Uani 1 1 d . . . . .
Cu1 Cu 0.85080(5) 0.83447(5) 0.65377(5) 0.0409(2) Uani 1 1 d . . . . .
Cu2 Cu 0.93329(6) 0.91371(6) 0.57445(5) 0.0472(2) Uani 1 1 d . . . . .
Cu3 Cu 0.66168(5) 0.67841(4) 0.82963(4) 0.03033(18) Uani 1 1 d . . . . .
P1 P 0.99991(10) 0.98899(9) 0.50388(9) 0.0295(4) Uani 1 1 d . . . . .
P2 P 0.77611(9) 0.76973(9) 0.72546(8) 0.0250(3) Uani 1 1 d . . . . .
P3 P 0.57895(11) 0.61185(10) 0.88963(9) 0.0351(4) Uani 1 1 d . . . . .
N1 N 0.7655(3) 0.6337(3) 0.7938(3) 0.0305(12) Uani 1 1 d . . . . .
N2 N 0.7106(3) 0.7769(3) 0.8609(3) 0.0295(11) Uani 1 1 d . . . . .
N3 N 0.6257(3) 0.7129(3) 0.7300(3) 0.0275(11) Uani 1 1 d . . . . .
C1 C 0.9518(4) 1.0105(4) 0.4190(4) 0.0339(15) Uani 1 1 d . . . . .
C2 C 0.9645(4) 1.0760(4) 0.3822(4) 0.0416(17) Uani 1 1 d . . . . .
H5 H 0.9980 1.1132 0.4016 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9281(5) 1.0878(5) 0.3163(4) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.9373 1.1329 0.2909 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8796(5) 1.0350(6) 0.2881(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.8553 1.0432 0.2432 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8660(6) 0.9701(6) 0.3249(5) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.8319 0.9336 0.3053 0.076 Uiso 1 1 calc R U . . .
C6 C 0.9012(4) 0.9571(4) 0.3904(4) 0.0445(18) Uani 1 1 d . . . . .
H2 H 0.8909 0.9121 0.4157 0.053 Uiso 1 1 calc R U . . .
C7 C 1.0969(4) 0.9560(3) 0.4782(3) 0.0301(13) Uani 1 1 d . . . . .
C8 C 1.1418(5) 0.9198(4) 0.5297(4) 0.0461(18) Uani 1 1 d . . . . .
H10 H 1.1205 0.9113 0.5759 0.055 Uiso 1 1 calc R U . . .
C9 C 1.2163(5) 0.8961(5) 0.5150(5) 0.058(2) Uani 1 1 d . . . . .
H9 H 1.2465 0.8720 0.5508 0.069 Uiso 1 1 calc R U . . .
C10 C 1.2478(5) 0.9079(5) 0.4466(5) 0.054(2) Uani 1 1 d . . . . .
H8 H 1.2994 0.8916 0.4361 0.064 Uiso 1 1 calc R U . . .
C11 C 1.2047(5) 0.9425(5) 0.3958(4) 0.0477(19) Uani 1 1 d . . . . .
H7 H 1.2260 0.9505 0.3495 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1290(4) 0.9664(4) 0.4114(4) 0.0414(17) Uani 1 1 d . . . . .
H6 H 1.0991 0.9904 0.3753 0.050 Uiso 1 1 calc R U . . .
C13 C 1.0191(4) 1.0814(4) 0.5415(4) 0.0359(15) Uani 1 1 d . . . . .
C14 C 0.9605(6) 1.1168(5) 0.5780(5) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.9115 1.0925 0.5837 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9714(7) 1.1879(6) 0.6072(6) 0.078(3) Uani 1 1 d . . . . .
H11 H 0.9293 1.2121 0.6307 0.094 Uiso 1 1 calc R U . . .
C16 C 1.0419(6) 1.2229(5) 0.6021(5) 0.068(3) Uani 1 1 d . . . . .
H12 H 1.0494 1.2711 0.6223 0.081 Uiso 1 1 calc R U . . .
C17 C 1.1020(6) 1.1872(5) 0.5673(6) 0.064(2) Uani 1 1 d . . . . .
H13 H 1.1514 1.2110 0.5634 0.076 Uiso 1 1 calc R U . . .
C18 C 1.0911(5) 1.1165(4) 0.5378(4) 0.0467(19) Uani 1 1 d . . . . .
H14 H 1.1336 1.0921 0.5149 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8112(4) 0.6767(4) 0.7512(3) 0.0278(13) Uani 1 1 d . . . . .
C20 C 0.4791(5) 0.6443(4) 0.8798(4) 0.0398(17) Uani 1 1 d . . . . .
C21 C 0.4663(5) 0.7205(5) 0.8876(6) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.5089 0.7521 0.8997 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3929(6) 0.7515(6) 0.8781(7) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.3857 0.8038 0.8838 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3304(5) 0.7066(6) 0.8604(6) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.2798 0.7275 0.8545 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3421(6) 0.6327(6) 0.8513(6) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.2995 0.6019 0.8375 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4160(5) 0.6003(5) 0.8620(5) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.4225 0.5478 0.8570 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5938(5) 0.6077(4) 0.9858(4) 0.0441(18) Uani 1 1 d . . . . .
C27 C 0.5330(6) 0.5933(5) 1.0333(4) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.4812 0.5861 1.0163 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5493(7) 0.5895(6) 1.1058(5) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.5080 0.5800 1.1385 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6225(8) 0.5992(6) 1.1312(5) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.6322 0.5962 1.1811 0.085 Uiso 1 1 calc R U . . .
C30 C 0.6833(7) 0.6134(6) 1.0845(5) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.7347 0.6205 1.1023 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6693(6) 0.6175(5) 1.0114(4) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.7111 0.6268 0.9792 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5789(5) 0.5146(4) 0.8625(4) 0.0401(17) Uani 1 1 d . . . . .
C33 C 0.6013(5) 0.4967(4) 0.7931(4) 0.0460(18) Uani 1 1 d . . . . .
H30 H 0.6123 0.5361 0.7605 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6079(6) 0.4251(5) 0.7702(5) 0.056(2) Uani 1 1 d . . . . .
H29 H 0.6237 0.4148 0.7225 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5915(6) 0.3670(5) 0.8167(5) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.5961 0.3167 0.8010 0.072 Uiso 1 1 calc R U . . .
C36 C 0.5689(7) 0.3819(5) 0.8843(6) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.5568 0.3416 0.9156 0.096 Uiso 1 1 calc R U . . .
C37 C 0.5631(6) 0.4552(5) 0.9093(5) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.5486 0.4648 0.9575 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7577(4) 0.8115(4) 0.8139(3) 0.0284(14) Uani 1 1 d . . . . .
C39 C 0.7948(5) 0.8787(4) 0.8299(4) 0.0422(17) Uani 1 1 d . . . . .
H34 H 0.8276 0.9025 0.7959 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7828(5) 0.9101(5) 0.8965(5) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.8079 0.9557 0.9088 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7346(5) 0.8754(5) 0.9447(4) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.7255 0.8964 0.9906 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6998(5) 0.8091(4) 0.9248(4) 0.0399(17) Uani 1 1 d . . . . .
H31 H 0.6663 0.7849 0.9581 0.048 Uiso 1 1 calc R U . . .
C44 C 0.5574(4) 0.6943(4) 0.7004(4) 0.0399(16) Uani 1 1 d . . . . .
H35 H 0.5195 0.6696 0.7290 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5397(4) 0.7095(4) 0.6298(4) 0.0418(18) Uani 1 1 d . . . . .
H38 H 0.4903 0.6960 0.6108 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5941(4) 0.7444(4) 0.5873(4) 0.0429(18) Uani 1 1 d . . . . .
H37 H 0.5836 0.7541 0.5383 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6649(4) 0.7651(4) 0.6181(3) 0.0367(15) Uani 1 1 d . . . . .
H36 H 0.7032 0.7907 0.5906 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6790(4) 0.7482(3) 0.6889(3) 0.0270(13) Uani 1 1 d . . . . .
C49 C 0.7921(5) 0.5662(4) 0.8121(4) 0.0423(18) Uani 1 1 d . . . . .
H42 H 0.7611 0.5361 0.8429 0.051 Uiso 1 1 calc R U . . .
C50 C 0.8626(5) 0.5383(5) 0.7885(5) 0.052(2) Uani 1 1 d . . . . .
H41 H 0.8791 0.4895 0.8015 0.062 Uiso 1 1 calc R U . . .
C51 C 0.9082(5) 0.5824(5) 0.7460(5) 0.059(2) Uani 1 1 d . . . . .
H40 H 0.9578 0.5649 0.7304 0.070 Uiso 1 1 calc R U . . .
C52 C 0.8826(4) 0.6517(4) 0.7257(4) 0.0428(18) Uani 1 1 d . . . . .
H39 H 0.9131 0.6821 0.6948 0.051 Uiso 1 1 calc R U . . .
N3S N 0.2155(9) 0.8212(14) 0.7305(12) 0.206(11) Uani 1 1 d . . . . .
C7S C 0.1930(9) 0.7718(14) 0.6969(10) 0.132(7) Uani 1 1 d . . . . .
C1S C 0.1666(7) 0.7111(10) 0.6506(9) 0.111(5) Uani 1 1 d . . . . .
C2S C 0.0934(10) 0.6924(12) 0.6441(12) 0.147(7) Uani 1 1 d . . . . .
H2S H 0.0543 0.7197 0.6690 0.176 Uiso 1 1 calc R U . . .
C3S C 0.0717(11) 0.6310(13) 0.5999(12) 0.156(8) Uani 1 1 d . . . . .
H3S H 0.0213 0.6094 0.6039 0.188 Uiso 1 1 calc R U . . .
C4S C 0.1226(10) 0.6045(9) 0.5531(9) 0.114(5) Uani 1 1 d . . . . .
H4S H 0.1070 0.5693 0.5178 0.136 Uiso 1 1 calc R U . . .
C5S C 0.1988(11) 0.6294(9) 0.5568(8) 0.113(5) Uani 1 1 d . . . . .
H5S H 0.2369 0.6087 0.5256 0.136 Uiso 1 1 calc R U . . .
C6S C 0.2205(10) 0.6839(10) 0.6053(8) 0.119(5) Uani 1 1 d . . . . .
H6S H 0.2727 0.7019 0.6066 0.143 Uiso 1 1 calc R 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
I1 Cu1 2.6640(10) . ?
I1 Cu2 2.7417(11) . ?
I2 Cu1 2.6448(11) . ?
I2 Cu2 2.6859(11) . ?
I3 Cu1 2.6764(11) . ?
I3 Cu2 2.7647(12) . ?
Cu1 P2 2.1851(17) . ?
Cu1 Cu2 2.4912(12) . ?
Cu2 P1 2.2040(19) . ?
Cu3 N2 2.036(6) . ?
Cu3 N3 2.058(5) . ?
Cu3 N1 2.060(6) . ?
Cu3 P3 2.1641(19) . ?
P1 C13 1.826(7) . ?
P1 C7 1.826(7) . ?
P1 C1 1.829(7) . ?
P2 C48 1.837(7) . ?
P2 C19 1.834(7) . ?
P2 C38 1.844(6) . ?
P3 C32 1.813(8) . ?
P3 C20 1.814(8) . ?
P3 C26 1.818(7) . ?
N1 C49 1.336(9) . ?
N1 C19 1.354(9) . ?
N2 C42 1.341(8) . ?
N2 C38 1.343(8) . ?
N3 C44 1.336(9) . ?
N3 C48 1.350(8) . ?
C1 C2 1.378(10) . ?
C1 C6 1.396(10) . ?
C2 C3 1.397(11) . ?
C2 H5 0.9500 . ?
C3 C4 1.363(13) . ?
C3 H4 0.9500 . ?
C4 C5 1.370(14) . ?
C4 H3 0.9500 . ?
C5 C6 1.385(12) . ?
C5 H1 0.9500 . ?
C6 H2 0.9500 . ?
C7 C12 1.378(10) . ?
C7 C8 1.393(10) . ?
C8 C9 1.371(11) . ?
C8 H10 0.9500 . ?
C9 C10 1.404(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(12) . ?
C10 H8 0.9500 . ?
C11 C12 1.396(11) . ?
C11 H7 0.9500 . ?
C12 H6 0.9500 . ?
C13 C14 1.370(12) . ?
C13 C18 1.385(11) . ?
C14 C15 1.397(13) . ?
C14 H15 0.9500 . ?
C15 C16 1.361(15) . ?
C15 H11 0.9500 . ?
C16 C17 1.375(15) . ?
C16 H12 0.9500 . ?
C17 C18 1.392(12) . ?
C17 H13 0.9500 . ?
C18 H14 0.9500 . ?
C19 C52 1.387(10) . ?
C20 C25 1.377(11) . ?
C20 C21 1.388(12) . ?
C21 C22 1.384(14) . ?
C21 H16 0.9500 . ?
C22 C23 1.378(14) . ?
C22 H17 0.9500 . ?
C23 C24 1.349(14) . ?
C23 H18 0.9500 . ?
C24 C25 1.406(14) . ?
C24 H19 0.9500 . ?
C25 H20 0.9500 . ?
C26 C31 1.390(12) . ?
C26 C27 1.393(11) . ?
C27 C28 1.387(13) . ?
C27 H25 0.9500 . ?
C28 C29 1.350(16) . ?
C28 H24 0.9500 . ?
C29 C30 1.384(15) . ?
C29 H23 0.9500 . ?
C30 C31 1.390(12) . ?
C30 H22 0.9500 . ?
C31 H21 0.9500 . ?
C32 C33 1.391(11) . ?
C32 C37 1.404(11) . ?
C33 C34 1.356(11) . ?
C33 H30 0.9500 . ?
C34 C35 1.383(13) . ?
C34 H29 0.9500 . ?
C35 C36 1.350(15) . ?
C35 H28 0.9500 . ?
C36 C37 1.396(14) . ?
C36 H27 0.9500 . ?
C37 H26 0.9500 . ?
C38 C39 1.392(10) . ?
C39 C40 1.382(11) . ?
C39 H34 0.9500 . ?
C40 C41 1.371(13) . ?
C40 H33 0.9500 . ?
C41 C42 1.379(11) . ?
C41 H32 0.9500 . ?
C42 H31 0.9500 . ?
C44 C45 1.382(10) . ?
C44 H35 0.9500 . ?
C45 C46 1.373(11) . ?
C45 H38 0.9500 . ?
C46 C47 1.392(10) . ?
C46 H37 0.9500 . ?
C47 C48 1.379(9) . ?
C47 H36 0.9500 . ?
C49 C50 1.379(11) . ?
C49 H42 0.9500 . ?
C50 C51 1.365(13) . ?
C50 H41 0.9500 . ?
C51 C52 1.369(12) . ?
C51 H40 0.9500 . ?
C52 H39 0.9500 . ?
N3S C7S 1.15(2) . ?
C7S C1S 1.46(3) . ?
C1S C2S 1.30(2) . ?
C1S C6S 1.344(18) . ?
C2S C3S 1.42(3) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.32(2) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.38(2) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.38(2) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?

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
Cu1 I1 Cu2 54.86(3) . . ?
Cu1 I2 Cu2 55.72(3) . . ?
Cu1 I3 Cu2 54.47(3) . . ?
P2 Cu1 Cu2 177.32(7) . . ?
P2 Cu1 I2 116.92(6) . . ?
Cu2 Cu1 I2 62.98(3) . . ?
P2 Cu1 I1 118.22(6) . . ?
Cu2 Cu1 I1 64.16(3) . . ?
I2 Cu1 I1 100.76(3) . . ?
P2 Cu1 I3 113.16(6) . . ?
Cu2 Cu1 I3 64.57(4) . . ?
I2 Cu1 I3 102.67(4) . . ?
I1 Cu1 I3 102.90(4) . . ?
P1 Cu2 Cu1 176.27(7) . . ?
P1 Cu2 I2 120.71(6) . . ?
Cu1 Cu2 I2 61.30(3) . . ?
P1 Cu2 I1 120.70(6) . . ?
Cu1 Cu2 I1 60.98(3) . . ?
I2 Cu2 I1 97.77(4) . . ?
P1 Cu2 I3 115.32(6) . . ?
Cu1 Cu2 I3 60.96(3) . . ?
I2 Cu2 I3 99.32(4) . . ?
I1 Cu2 I3 98.66(4) . . ?
N2 Cu3 N3 97.1(2) . . ?
N2 Cu3 N1 94.3(2) . . ?
N3 Cu3 N1 94.5(2) . . ?
N2 Cu3 P3 126.60(16) . . ?
N3 Cu3 P3 116.07(16) . . ?
N1 Cu3 P3 121.31(16) . . ?
C13 P1 C7 103.3(3) . . ?
C13 P1 C1 103.0(3) . . ?
C7 P1 C1 104.4(3) . . ?
C13 P1 Cu2 114.6(2) . . ?
C7 P1 Cu2 115.5(2) . . ?
C1 P1 Cu2 114.6(2) . . ?
C48 P2 C19 101.7(3) . . ?
C48 P2 C38 105.4(3) . . ?
C19 P2 C38 100.8(3) . . ?
C48 P2 Cu1 114.3(2) . . ?
C19 P2 Cu1 116.8(2) . . ?
C38 P2 Cu1 115.9(2) . . ?
C32 P3 C20 106.2(4) . . ?
C32 P3 C26 103.8(3) . . ?
C20 P3 C26 104.2(4) . . ?
C32 P3 Cu3 112.5(3) . . ?
C20 P3 Cu3 112.8(2) . . ?
C26 P3 Cu3 116.4(3) . . ?
C49 N1 C19 117.9(6) . . ?
C49 N1 Cu3 124.1(5) . . ?
C19 N1 Cu3 118.0(4) . . ?
C42 N2 C38 117.9(6) . . ?
C42 N2 Cu3 124.8(5) . . ?
C38 N2 Cu3 117.3(4) . . ?
C44 N3 C48 118.2(5) . . ?
C44 N3 Cu3 124.2(4) . . ?
C48 N3 Cu3 117.0(4) . . ?
C2 C1 C6 119.2(7) . . ?
C2 C1 P1 122.8(5) . . ?
C6 C1 P1 118.0(6) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H5 120.0 . . ?
C3 C2 H5 120.0 . . ?
C4 C3 C2 120.6(8) . . ?
C4 C3 H4 119.7 . . ?
C2 C3 H4 119.7 . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 H3 120.1 . . ?
C5 C4 H3 120.1 . . ?
C4 C5 C6 120.9(9) . . ?
C4 C5 H1 119.6 . . ?
C6 C5 H1 119.6 . . ?
C5 C6 C1 119.7(8) . . ?
C5 C6 H2 120.2 . . ?
C1 C6 H2 120.2 . . ?
C12 C7 C8 118.1(6) . . ?
C12 C7 P1 123.9(5) . . ?
C8 C7 P1 118.0(5) . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H10 119.4 . . ?
C7 C8 H10 119.4 . . ?
C8 C9 C10 119.6(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H8 120.0 . . ?
C9 C10 H8 120.0 . . ?
C10 C11 C12 119.9(8) . . ?
C10 C11 H7 120.0 . . ?
C12 C11 H7 120.0 . . ?
C7 C12 C11 121.2(7) . . ?
C7 C12 H6 119.4 . . ?
C11 C12 H6 119.4 . . ?
C14 C13 C18 117.8(7) . . ?
C14 C13 P1 118.6(6) . . ?
C18 C13 P1 123.5(6) . . ?
C13 C14 C15 121.2(9) . . ?
C13 C14 H15 119.4 . . ?
C15 C14 H15 119.4 . . ?
C16 C15 C14 120.6(10) . . ?
C16 C15 H11 119.7 . . ?
C14 C15 H11 119.7 . . ?
C15 C16 C17 118.9(9) . . ?
C15 C16 H12 120.6 . . ?
C17 C16 H12 120.6 . . ?
C16 C17 C18 120.6(9) . . ?
C16 C17 H13 119.7 . . ?
C18 C17 H13 119.7 . . ?
C13 C18 C17 120.8(8) . . ?
C13 C18 H14 119.6 . . ?
C17 C18 H14 119.6 . . ?
N1 C19 C52 121.9(6) . . ?
N1 C19 P2 118.7(5) . . ?
C52 C19 P2 119.3(5) . . ?
C25 C20 C21 117.6(8) . . ?
C25 C20 P3 125.4(6) . . ?
C21 C20 P3 116.9(6) . . ?
C22 C21 C20 121.6(8) . . ?
C22 C21 H16 119.2 . . ?
C20 C21 H16 119.2 . . ?
C21 C22 C23 120.1(9) . . ?
C21 C22 H17 119.9 . . ?
C23 C22 H17 119.9 . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H18 120.4 . . ?
C22 C23 H18 120.4 . . ?
C23 C24 C25 121.3(9) . . ?
C23 C24 H19 119.3 . . ?
C25 C24 H19 119.3 . . ?
C20 C25 C24 120.3(8) . . ?
C20 C25 H20 119.9 . . ?
C24 C25 H20 119.9 . . ?
C31 C26 C27 119.8(7) . . ?
C31 C26 P3 117.8(6) . . ?
C27 C26 P3 122.4(7) . . ?
C28 C27 C26 118.9(9) . . ?
C28 C27 H25 120.5 . . ?
C26 C27 H25 120.5 . . ?
C29 C28 C27 121.6(9) . . ?
C29 C28 H24 119.2 . . ?
C27 C28 H24 119.2 . . ?
C28 C29 C30 120.0(8) . . ?
C28 C29 H23 120.0 . . ?
C30 C29 H23 120.0 . . ?
C31 C30 C29 120.1(10) . . ?
C31 C30 H22 119.9 . . ?
C29 C30 H22 119.9 . . ?
C30 C31 C26 119.5(9) . . ?
C30 C31 H21 120.2 . . ?
C26 C31 H21 120.2 . . ?
C33 C32 C37 117.5(7) . . ?
C33 C32 P3 118.8(5) . . ?
C37 C32 P3 123.4(6) . . ?
C34 C33 C32 122.3(7) . . ?
C34 C33 H30 118.8 . . ?
C32 C33 H30 118.8 . . ?
C33 C34 C35 119.6(8) . . ?
C33 C34 H29 120.2 . . ?
C35 C34 H29 120.2 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H28 120.0 . . ?
C34 C35 H28 120.0 . . ?
C35 C36 C37 121.3(9) . . ?
C35 C36 H27 119.4 . . ?
C37 C36 H27 119.3 . . ?
C36 C37 C32 119.2(9) . . ?
C36 C37 H26 120.4 . . ?
C32 C37 H26 120.4 . . ?
N2 C38 C39 122.1(6) . . ?
N2 C38 P2 120.2(5) . . ?
C39 C38 P2 117.7(5) . . ?
C40 C39 C38 118.5(7) . . ?
C40 C39 H34 120.8 . . ?
C38 C39 H34 120.8 . . ?
C41 C40 C39 119.9(7) . . ?
C41 C40 H33 120.1 . . ?
C39 C40 H33 120.1 . . ?
C40 C41 C42 118.2(7) . . ?
C40 C41 H32 120.9 . . ?
C42 C41 H32 120.9 . . ?
N2 C42 C41 123.4(7) . . ?
N2 C42 H31 118.3 . . ?
C41 C42 H31 118.3 . . ?
N3 C44 C45 122.5(7) . . ?
N3 C44 H35 118.7 . . ?
C45 C44 H35 118.7 . . ?
C46 C45 C44 119.7(7) . . ?
C46 C45 H38 120.2 . . ?
C44 C45 H38 120.2 . . ?
C45 C46 C47 118.1(7) . . ?
C45 C46 H37 121.0 . . ?
C47 C46 H37 121.0 . . ?
C48 C47 C46 119.4(7) . . ?
C48 C47 H36 120.3 . . ?
C46 C47 H36 120.3 . . ?
N3 C48 C47 122.1(6) . . ?
N3 C48 P2 119.8(4) . . ?
C47 C48 P2 118.1(5) . . ?
N1 C49 C50 122.9(8) . . ?
N1 C49 H42 118.6 . . ?
C50 C49 H42 118.6 . . ?
C51 C50 C49 118.6(7) . . ?
C51 C50 H41 120.7 . . ?
C49 C50 H41 120.7 . . ?
C50 C51 C52 120.2(8) . . ?
C50 C51 H40 119.9 . . ?
C52 C51 H40 119.9 . . ?
C51 C52 C19 118.5(8) . . ?
C51 C52 H39 120.7 . . ?
C19 C52 H39 120.7 . . ?
N3S C7S C1S 177(2) . . ?
C2S C1S C6S 120.5(19) . . ?
C2S C1S C7S 122.9(15) . . ?
C6S C1S C7S 115.5(15) . . ?
C1S C2S C3S 120.2(17) . . ?
C1S C2S H2S 119.9 . . ?
C3S C2S H2S 119.9 . . ?
C4S C3S C2S 119.4(19) . . ?
C4S C3S H3S 120.3 . . ?
C2S C3S H3S 120.3 . . ?
C3S C4S C5S 118.2(19) . . ?
C3S C4S H4S 120.9 . . ?
C5S C4S H4S 120.9 . . ?
C4S C5S C6S 120.9(15) . . ?
C4S C5S H5S 119.5 . . ?
C6S C5S H5S 119.5 . . ?
C1S C6S C5S 119.0(17) . . ?
C1S C6S H6S 120.5 . . ?
C5S C6S H6S 120.5 . . ?

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
C13 P1 C1 C2 27.2(7) . . . . ?
C7 P1 C1 C2 -80.5(7) . . . . ?
Cu2 P1 C1 C2 152.2(5) . . . . ?
C13 P1 C1 C6 -153.9(6) . . . . ?
C7 P1 C1 C6 98.4(6) . . . . ?
Cu2 P1 C1 C6 -28.8(6) . . . . ?
C6 C1 C2 C3 -1.3(11) . . . . ?
P1 C1 C2 C3 177.6(6) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
C3 C4 C5 C6 -0.3(14) . . . . ?
C4 C5 C6 C1 -0.6(13) . . . . ?
C2 C1 C6 C5 1.4(11) . . . . ?
P1 C1 C6 C5 -177.6(7) . . . . ?
C13 P1 C7 C12 -91.9(6) . . . . ?
C1 P1 C7 C12 15.6(7) . . . . ?
Cu2 P1 C7 C12 142.3(5) . . . . ?
C13 P1 C7 C8 86.4(6) . . . . ?
C1 P1 C7 C8 -166.1(6) . . . . ?
Cu2 P1 C7 C8 -39.4(6) . . . . ?
C12 C7 C8 C9 1.0(12) . . . . ?
P1 C7 C8 C9 -177.4(7) . . . . ?
C7 C8 C9 C10 -0.6(14) . . . . ?
C8 C9 C10 C11 0.1(14) . . . . ?
C9 C10 C11 C12 0.0(13) . . . . ?
C8 C7 C12 C11 -0.9(11) . . . . ?
P1 C7 C12 C11 177.4(6) . . . . ?
C10 C11 C12 C7 0.4(12) . . . . ?
C7 P1 C13 C14 -168.3(7) . . . . ?
C1 P1 C13 C14 83.2(7) . . . . ?
Cu2 P1 C13 C14 -41.9(7) . . . . ?
C7 P1 C13 C18 8.7(7) . . . . ?
C1 P1 C13 C18 -99.7(6) . . . . ?
Cu2 P1 C13 C18 135.2(6) . . . . ?
C18 C13 C14 C15 3.6(14) . . . . ?
P1 C13 C14 C15 -179.1(8) . . . . ?
C13 C14 C15 C16 -2.4(17) . . . . ?
C14 C15 C16 C17 0.5(17) . . . . ?
C15 C16 C17 C18 -0.1(15) . . . . ?
C14 C13 C18 C17 -3.2(12) . . . . ?
P1 C13 C18 C17 179.8(6) . . . . ?
C16 C17 C18 C13 1.4(13) . . . . ?
C49 N1 C19 C52 1.5(9) . . . . ?
Cu3 N1 C19 C52 178.8(5) . . . . ?
C49 N1 C19 P2 -179.8(5) . . . . ?
Cu3 N1 C19 P2 -2.5(6) . . . . ?
C48 P2 C19 N1 -52.8(5) . . . . ?
C38 P2 C19 N1 55.6(5) . . . . ?
Cu1 P2 C19 N1 -177.9(4) . . . . ?
C48 P2 C19 C52 126.0(5) . . . . ?
C38 P2 C19 C52 -125.6(6) . . . . ?
Cu1 P2 C19 C52 0.8(6) . . . . ?
C32 P3 C20 C25 5.8(8) . . . . ?
C26 P3 C20 C25 -103.4(8) . . . . ?
Cu3 P3 C20 C25 129.5(7) . . . . ?
C32 P3 C20 C21 -170.9(7) . . . . ?
C26 P3 C20 C21 79.8(8) . . . . ?
Cu3 P3 C20 C21 -47.3(8) . . . . ?
C25 C20 C21 C22 0.1(16) . . . . ?
P3 C20 C21 C22 177.2(10) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 -1.0(19) . . . . ?
C22 C23 C24 C25 2.2(18) . . . . ?
C21 C20 C25 C24 1.0(14) . . . . ?
P3 C20 C25 C24 -175.8(8) . . . . ?
C23 C24 C25 C20 -2.2(17) . . . . ?
C32 P3 C26 C31 97.1(7) . . . . ?
C20 P3 C26 C31 -151.9(6) . . . . ?
Cu3 P3 C26 C31 -27.1(7) . . . . ?
C32 P3 C26 C27 -81.1(7) . . . . ?
C20 P3 C26 C27 29.8(8) . . . . ?
Cu3 P3 C26 C27 154.7(6) . . . . ?
C31 C26 C27 C28 0.5(13) . . . . ?
P3 C26 C27 C28 178.7(8) . . . . ?
C26 C27 C28 C29 -0.3(16) . . . . ?
C27 C28 C29 C30 0.2(16) . . . . ?
C28 C29 C30 C31 -0.3(15) . . . . ?
C29 C30 C31 C26 0.5(14) . . . . ?
C27 C26 C31 C30 -0.6(13) . . . . ?
P3 C26 C31 C30 -178.9(7) . . . . ?
C20 P3 C32 C33 97.1(7) . . . . ?
C26 P3 C32 C33 -153.4(7) . . . . ?
Cu3 P3 C32 C33 -26.7(7) . . . . ?
C20 P3 C32 C37 -87.9(8) . . . . ?
C26 P3 C32 C37 21.6(9) . . . . ?
Cu3 P3 C32 C37 148.2(7) . . . . ?
C37 C32 C33 C34 0.1(13) . . . . ?
P3 C32 C33 C34 175.4(8) . . . . ?
C32 C33 C34 C35 0.5(15) . . . . ?
C33 C34 C35 C36 0.1(16) . . . . ?
C34 C35 C36 C37 -1.2(17) . . . . ?
C35 C36 C37 C32 1.8(17) . . . . ?
C33 C32 C37 C36 -1.2(14) . . . . ?
P3 C32 C37 C36 -176.2(8) . . . . ?
C42 N2 C38 C39 0.0(10) . . . . ?
Cu3 N2 C38 C39 -179.4(6) . . . . ?
C42 N2 C38 P2 179.2(5) . . . . ?
Cu3 N2 C38 P2 -0.2(7) . . . . ?
C48 P2 C38 N2 50.6(6) . . . . ?
C19 P2 C38 N2 -54.9(6) . . . . ?
Cu1 P2 C38 N2 178.0(4) . . . . ?
C48 P2 C38 C39 -130.1(6) . . . . ?
C19 P2 C38 C39 124.4(6) . . . . ?
Cu1 P2 C38 C39 -2.7(6) . . . . ?
N2 C38 C39 C40 0.4(12) . . . . ?
P2 C38 C39 C40 -178.8(6) . . . . ?
C38 C39 C40 C41 -0.6(13) . . . . ?
C39 C40 C41 C42 0.4(13) . . . . ?
C38 N2 C42 C41 -0.3(10) . . . . ?
Cu3 N2 C42 C41 179.1(6) . . . . ?
C40 C41 C42 N2 0.1(12) . . . . ?
C48 N3 C44 C45 0.2(10) . . . . ?
Cu3 N3 C44 C45 -170.6(6) . . . . ?
N3 C44 C45 C46 0.8(12) . . . . ?
C44 C45 C46 C47 -1.8(11) . . . . ?
C45 C46 C47 C48 1.9(11) . . . . ?
C44 N3 C48 C47 -0.1(9) . . . . ?
Cu3 N3 C48 C47 171.4(5) . . . . ?
C44 N3 C48 P2 -176.2(5) . . . . ?
Cu3 N3 C48 P2 -4.7(6) . . . . ?
C46 C47 C48 N3 -1.0(10) . . . . ?
C46 C47 C48 P2 175.2(5) . . . . ?
C19 P2 C48 N3 57.7(5) . . . . ?
C38 P2 C48 N3 -47.1(6) . . . . ?
Cu1 P2 C48 N3 -175.5(4) . . . . ?
C19 P2 C48 C47 -118.6(5) . . . . ?
C38 P2 C48 C47 136.6(5) . . . . ?
Cu1 P2 C48 C47 8.3(6) . . . . ?
C19 N1 C49 C50 -1.4(10) . . . . ?
Cu3 N1 C49 C50 -178.6(6) . . . . ?
N1 C49 C50 C51 1.8(12) . . . . ?
C49 C50 C51 C52 -2.1(13) . . . . ?
C50 C51 C52 C19 2.2(13) . . . . ?
N1 C19 C52 C51 -1.8(11) . . . . ?
P2 C19 C52 C51 179.4(6) . . . . ?
C6S C1S C2S C3S 14(3) . . . . ?
C7S C1S C2S C3S -178(2) . . . . ?
C1S C2S C3S C4S -16(3) . . . . ?
C2S C3S C4S C5S 10(3) . . . . ?
C3S C4S C5S C6S -4(2) . . . . ?
C2S C1S C6S C5S -7(3) . . . . ?
C7S C1S C6S C5S -176.2(16) . . . . ?
C4S C5S C6S C1S 2(2) . . . . ?

_refine_diff_density_max         2.273
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.109


####################################################################### 
# 
# 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_e1
_database_code_depnum_ccdc_archive 'CCDC 2046363'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Di-nuclear complex of copper(I) iodide with tris(2-pyridyl)  phosphine and triphenylphosphine (acetonitrile solvate)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H45 Cu2 I2 N4 P3'
_chemical_formula_sum            'C53 H45 Cu2 I2 N4 P3'
_chemical_formula_weight         1211.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   19.3560(15)
_cell_length_b                   14.3616(12)
_cell_length_c                   20.5605(18)
_cell_angle_alpha                90
_cell_angle_beta                 118.060(3)
_cell_angle_gamma                90
_cell_volume                     5043.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.202
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5240
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73506
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_full        25.063
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8894
_reflns_number_gt                6585
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0307P)²+19.7176P] 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_number_reflns         8894
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.005
_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
I1 I 0.91631(2) 0.88139(3) 0.64649(2) 0.05247(12) Uani 1 1 d . . . . .
I2 I 0.87152(3) 1.18064(3) 0.64614(2) 0.05628(13) Uani 1 1 d . . . . .
Cu2 Cu 0.65645(4) 1.00795(5) 0.30138(3) 0.04350(17) Uani 1 1 d . . . . .
Cu1 Cu 0.80510(4) 1.01353(4) 0.60626(3) 0.03771(16) Uani 1 1 d . . . . .
P1 P 0.74633(7) 1.00694(8) 0.48090(7) 0.0316(3) Uani 1 1 d . . . . .
P2 P 0.73327(8) 0.97388(9) 0.66463(7) 0.0358(3) Uani 1 1 d . . . . .
P3 P 0.59892(9) 1.00495(10) 0.18176(7) 0.0413(3) Uani 1 1 d . . . . .
N1 N 0.7709(3) 1.0504(3) 0.3624(2) 0.0424(10) Uani 1 1 d . . . . .
N2 N 0.6733(3) 0.8875(3) 0.3610(2) 0.0440(11) Uani 1 1 d . . . . .
N3 N 0.6169(2) 1.0858(3) 0.3607(2) 0.0410(10) Uani 1 1 d . . . . .
C51 C 0.6625(3) 1.0869(3) 0.4345(3) 0.0361(11) Uani 1 1 d . . . . .
N1S N 0.6351(7) 0.4765(9) 0.4267(6) 0.169(5) Uani 1 1 d . . . . .
C1 C 0.6793(3) 0.8663(4) 0.6251(3) 0.0402(12) Uani 1 1 d . . . . .
C2 C 0.6113(4) 0.8685(4) 0.5586(3) 0.0531(15) Uani 1 1 d . . . . .
H2A H 0.5906 0.9254 0.5365 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5737(4) 0.7866(5) 0.5244(4) 0.0678(19) Uani 1 1 d . . . . .
H3A H 0.5278 0.7892 0.4798 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6035(5) 0.7024(5) 0.5557(4) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.5776 0.6478 0.5327 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6709(5) 0.6984(4) 0.6205(4) 0.071(2) Uani 1 1 d . . . . .
H5A H 0.6915 0.6409 0.6416 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7095(4) 0.7798(4) 0.6554(3) 0.0550(15) Uani 1 1 d . . . . .
H6A H 0.7559 0.7763 0.6995 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6573(3) 1.0512(4) 0.6650(3) 0.0397(12) Uani 1 1 d . . . . .
C8 C 0.5922(4) 1.0188(4) 0.6687(4) 0.0599(17) Uani 1 1 d . . . . .
H8A H 0.5831 0.9551 0.6667 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5403(4) 1.0790(5) 0.6751(4) 0.072(2) Uani 1 1 d . . . . .
H9A H 0.4965 1.0556 0.6771 0.086 Uiso 1 1 calc R U . . .
C10 C 0.5531(4) 1.1733(5) 0.6785(4) 0.0618(17) Uani 1 1 d . . . . .
H10A H 0.5185 1.2140 0.6836 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6171(3) 1.2068(4) 0.6745(3) 0.0497(14) Uani 1 1 d . . . . .
H11A H 0.6255 1.2707 0.6759 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6695(3) 1.1464(4) 0.6683(3) 0.0435(13) Uani 1 1 d . . . . .
H12A H 0.7132 1.1700 0.6664 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7925(3) 0.9518(3) 0.7633(3) 0.0380(11) Uani 1 1 d . . . . .
C14 C 0.7622(4) 0.9130(4) 0.8069(3) 0.0521(15) Uani 1 1 d . . . . .
H14A H 0.7104 0.8931 0.7853 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8092(4) 0.9041(5) 0.8821(3) 0.0614(18) Uani 1 1 d . . . . .
H15A H 0.7882 0.8789 0.9106 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8853(4) 0.9313(5) 0.9152(3) 0.0642(18) Uani 1 1 d . . . . .
H16A H 0.9159 0.9250 0.9659 0.077 Uiso 1 1 calc R U . . .
C17 C 0.9167(4) 0.9683(4) 0.8731(3) 0.0580(16) Uani 1 1 d . . . . .
H17A H 0.9690 0.9864 0.8953 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8704(3) 0.9786(4) 0.7975(3) 0.0466(13) Uani 1 1 d . . . . .
H18A H 0.8920 1.0039 0.7695 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8068(3) 1.0417(3) 0.4365(3) 0.0358(11) Uani 1 1 d . . . . .
C20 C 0.6498(4) 0.8040(4) 0.3302(3) 0.0603(17) Uani 1 1 d . . . . .
H20A H 0.6261 0.7998 0.2791 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6584(4) 0.7243(4) 0.3693(3) 0.0611(17) Uani 1 1 d . . . . .
H21A H 0.6403 0.6677 0.3453 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6939(4) 0.7292(4) 0.4441(3) 0.0537(15) Uani 1 1 d . . . . .
H22A H 0.7003 0.6759 0.4721 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7206(3) 0.8152(4) 0.4786(3) 0.0442(13) Uani 1 1 d . . . . .
H23A H 0.7458 0.8200 0.5297 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7088(3) 0.8932(3) 0.4352(3) 0.0351(11) Uani 1 1 d . . . . .
C25 C 0.4932(3) 0.9874(3) 0.1422(3) 0.0417(12) Uani 1 1 d . . . . .
C26 C 0.4408(4) 1.0598(5) 0.1137(4) 0.0701(19) Uani 1 1 d . . . . .
H26A H 0.4586 1.1188 0.1101 0.084 Uiso 1 1 calc R U . . .
C27 C 0.3623(4) 1.0458(5) 0.0903(5) 0.084(2) Uani 1 1 d . . . . .
H27A H 0.3277 1.0953 0.0701 0.101 Uiso 1 1 calc R U . . .
C28 C 0.3341(4) 0.9602(4) 0.0961(4) 0.0597(16) Uani 1 1 d . . . . .
H28A H 0.2809 0.9513 0.0801 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3854(4) 0.8893(5) 0.1256(4) 0.0700(19) Uani 1 1 d . . . . .
H29A H 0.3675 0.8315 0.1317 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4650(4) 0.9013(4) 0.1472(4) 0.0605(17) Uani 1 1 d . . . . .
H30A H 0.4989 0.8509 0.1650 0.073 Uiso 1 1 calc R U . . .
C31 C 0.6329(3) 0.9141(4) 0.1414(3) 0.0468(13) Uani 1 1 d . . . . .
C32 C 0.5880(4) 0.8764(5) 0.0721(3) 0.0646(18) Uani 1 1 d . . . . .
H32A H 0.5361 0.8949 0.0447 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6184(5) 0.8124(5) 0.0429(4) 0.072(2) Uani 1 1 d . . . . .
H33A H 0.5867 0.7867 -0.0033 0.087 Uiso 1 1 calc R U . . .
C34 C 0.6946(5) 0.7865(5) 0.0814(5) 0.078(2) Uani 1 1 d . . . . .
H34A H 0.7158 0.7459 0.0603 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7402(5) 0.8196(5) 0.1507(5) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.7919 0.8001 0.1777 0.109 Uiso 1 1 calc R U . . .
C36 C 0.7085(4) 0.8836(5) 0.1811(4) 0.074(2) Uani 1 1 d . . . . .
H36A H 0.7393 0.9056 0.2288 0.089 Uiso 1 1 calc R U . . .
C37 C 0.6089(3) 1.1128(4) 0.1393(3) 0.0451(13) Uani 1 1 d . . . . .
C38 C 0.6180(4) 1.1165(4) 0.0766(3) 0.0554(15) Uani 1 1 d . . . . .
H38A H 0.6208 1.0615 0.0541 0.066 Uiso 1 1 calc R U . . .
C39 C 0.6231(4) 1.2014(5) 0.0471(4) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.6285 1.2027 0.0045 0.085 Uiso 1 1 calc R U . . .
C40 C 0.6202(4) 1.2827(5) 0.0793(4) 0.0653(18) Uani 1 1 d . . . . .
H40A H 0.6240 1.3393 0.0591 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6119(5) 1.2808(5) 0.1411(5) 0.089(3) Uani 1 1 d . . . . .
H41A H 0.6093 1.3362 0.1633 0.107 Uiso 1 1 calc R U . . .
C42 C 0.6073(5) 1.1965(5) 0.1709(4) 0.084(2) Uani 1 1 d . . . . .
H42A H 0.6030 1.1963 0.2141 0.100 Uiso 1 1 calc R U . . .
C43 C 0.6480(3) 1.1488(4) 0.4783(3) 0.0501(14) Uani 1 1 d . . . . .
H43A H 0.6796 1.1483 0.5292 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5868(4) 1.2116(5) 0.4466(4) 0.0627(17) Uani 1 1 d . . . . .
H44A H 0.5783 1.2554 0.4754 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5389(4) 1.2078(4) 0.3720(4) 0.0606(17) Uani 1 1 d . . . . .
H45A H 0.4958 1.2471 0.3494 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5560(3) 1.1448(4) 0.3313(3) 0.0511(14) Uani 1 1 d . . . . .
H46A H 0.5235 1.1430 0.2806 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8152(4) 1.0778(4) 0.3314(3) 0.0541(15) Uani 1 1 d . . . . .
H47A H 0.7913 1.0855 0.2805 0.065 Uiso 1 1 calc R U . . .
C48 C 0.8933(4) 1.0948(5) 0.3710(4) 0.0620(17) Uani 1 1 d . . . . .
H48A H 0.9218 1.1134 0.3474 0.074 Uiso 1 1 calc R U . . .
C49 C 0.9296(3) 1.0844(4) 0.4458(4) 0.0568(16) Uani 1 1 d . . . . .
H49A H 0.9832 1.0946 0.4735 0.068 Uiso 1 1 calc R U . . .
C50 C 0.8855(3) 1.0585(4) 0.4797(3) 0.0442(13) Uani 1 1 d . . . . .
H50A H 0.9086 1.0526 0.5307 0.053 Uiso 1 1 calc R U . . .
C2S C 0.6078(6) 0.4626(6) 0.3668(6) 0.093(3) Uani 1 1 d . . . . .
C1S C 0.5733(6) 0.4467(7) 0.2884(5) 0.117(3) Uani 1 1 d . . . . .
H1S H 0.5421 0.4996 0.2626 0.175 Uiso 1 1 calc R U . . .
H2S H 0.5408 0.3922 0.2757 0.175 Uiso 1 1 calc R U . . .
H3S H 0.6140 0.4377 0.2749 0.175 Uiso 1 1 calc R 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
I1 Cu1 2.6915(7) . ?
I2 Cu1 2.6633(7) . ?
Cu2 N3 2.050(4) . ?
Cu2 N2 2.056(4) . ?
Cu2 N1 2.059(4) . ?
Cu2 P3 2.1713(14) . ?
Cu1 P1 2.2777(14) . ?
Cu1 P2 2.2951(14) . ?
P1 C51 1.845(5) . ?
P1 C24 1.854(5) . ?
P1 C19 1.860(5) . ?
P2 C13 1.828(5) . ?
P2 C1 1.827(5) . ?
P2 C7 1.846(5) . ?
P3 C31 1.827(6) . ?
P3 C37 1.832(6) . ?
P3 C25 1.829(6) . ?
N1 C47 1.345(7) . ?
N1 C19 1.350(6) . ?
N2 C20 1.333(7) . ?
N2 C24 1.348(6) . ?
N3 C51 1.350(6) . ?
N3 C46 1.343(7) . ?
C51 C43 1.386(7) . ?
N1S C2S 1.107(12) . ?
C1 C2 1.382(8) . ?
C1 C6 1.389(8) . ?
C2 C3 1.387(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(7) . ?
C7 C12 1.383(7) . ?
C8 C9 1.377(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.367(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(7) . ?
C13 C18 1.386(7) . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.356(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(9) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C50 1.377(7) . ?
C20 C21 1.362(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.360(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(7) . ?
C23 H23A 0.9300 . ?
C25 C30 1.375(8) . ?
C25 C26 1.378(8) . ?
C26 C27 1.375(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.351(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.399(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.370(9) . ?
C31 C32 1.383(8) . ?
C32 C33 1.373(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.358(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.361(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.404(10) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.374(8) . ?
C37 C38 1.381(8) . ?
C38 C39 1.386(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.356(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.353(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.379(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.370(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.374(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.362(8) . ?
C47 H47A 0.9300 . ?
C48 C49 1.364(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.384(8) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C2S C1S 1.442(13) . ?
C1S H1S 0.9600 . ?
C1S H2S 0.9600 . ?
C1S H3S 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu2 N2 95.92(17) . . ?
N3 Cu2 N1 94.14(17) . . ?
N2 Cu2 N1 93.58(18) . . ?
N3 Cu2 P3 123.26(13) . . ?
N2 Cu2 P3 120.81(12) . . ?
N1 Cu2 P3 121.83(12) . . ?
P1 Cu1 P2 118.59(5) . . ?
P1 Cu1 I2 107.31(4) . . ?
P2 Cu1 I2 112.71(4) . . ?
P1 Cu1 I1 102.71(4) . . ?
P2 Cu1 I1 104.95(4) . . ?
I2 Cu1 I1 109.89(3) . . ?
C51 P1 C24 104.3(2) . . ?
C51 P1 C19 100.5(2) . . ?
C24 P1 C19 100.0(2) . . ?
C51 P1 Cu1 114.14(16) . . ?
C24 P1 Cu1 118.59(16) . . ?
C19 P1 Cu1 116.74(17) . . ?
C13 P2 C1 106.0(2) . . ?
C13 P2 C7 100.6(2) . . ?
C1 P2 C7 102.8(2) . . ?
C13 P2 Cu1 113.92(18) . . ?
C1 P2 Cu1 109.71(16) . . ?
C7 P2 Cu1 122.19(17) . . ?
C31 P3 C37 104.3(3) . . ?
C31 P3 C25 105.4(3) . . ?
C37 P3 C25 104.5(2) . . ?
C31 P3 Cu2 115.21(19) . . ?
C37 P3 Cu2 114.21(17) . . ?
C25 P3 Cu2 112.15(16) . . ?
C47 N1 C19 117.3(5) . . ?
C47 N1 Cu2 122.7(4) . . ?
C19 N1 Cu2 119.6(3) . . ?
C20 N2 C24 118.1(5) . . ?
C20 N2 Cu2 123.4(4) . . ?
C24 N2 Cu2 118.5(3) . . ?
C51 N3 C46 118.1(5) . . ?
C51 N3 Cu2 116.4(3) . . ?
C46 N3 Cu2 124.8(4) . . ?
N3 C51 C43 120.8(5) . . ?
N3 C51 P1 121.7(4) . . ?
C43 C51 P1 117.4(4) . . ?
C2 C1 C6 117.9(5) . . ?
C2 C1 P2 120.0(4) . . ?
C6 C1 P2 121.6(4) . . ?
C1 C2 C3 120.7(6) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 C12 118.0(5) . . ?
C8 C7 P2 123.2(4) . . ?
C12 C7 P2 118.5(4) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C18 118.0(5) . . ?
C14 C13 P2 123.2(4) . . ?
C18 C13 P2 118.7(4) . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
N1 C19 C50 122.5(5) . . ?
N1 C19 P1 118.1(4) . . ?
C50 C19 P1 119.4(4) . . ?
N2 C20 C21 123.8(6) . . ?
N2 C20 H20A 118.1 . . ?
C21 C20 H20A 118.1 . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
N2 C24 C23 121.5(5) . . ?
N2 C24 P1 119.8(4) . . ?
C23 C24 P1 118.7(4) . . ?
C30 C25 C26 118.1(6) . . ?
C30 C25 P3 119.5(4) . . ?
C26 C25 P3 122.1(4) . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C25 C30 C29 120.3(6) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C36 C31 C32 117.8(6) . . ?
C36 C31 P3 118.0(5) . . ?
C32 C31 P3 124.1(5) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 119.3(7) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C31 C36 C35 120.8(7) . . ?
C31 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C42 C37 C38 116.7(6) . . ?
C42 C37 P3 118.9(4) . . ?
C38 C37 P3 124.4(4) . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C41 C40 C39 119.4(6) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C42 119.7(7) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C41 C42 C37 122.5(6) . . ?
C41 C42 H42A 118.7 . . ?
C37 C42 H42A 118.8 . . ?
C51 C43 C44 120.2(6) . . ?
C51 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 118.7(6) . . ?
C45 C44 H44A 120.7 . . ?
C43 C44 H44A 120.7 . . ?
C44 C45 C46 118.6(6) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
N3 C46 C45 123.6(6) . . ?
N3 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N1 C47 C48 123.0(6) . . ?
N1 C47 H47A 118.5 . . ?
C48 C47 H47A 118.5 . . ?
C49 C48 C47 119.6(6) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 119.0(6) . . ?
C48 C49 H49A 120.5 . . ?
C50 C49 H49A 120.5 . . ?
C19 C50 C49 118.6(5) . . ?
C19 C50 H50A 120.7 . . ?
C49 C50 H50A 120.7 . . ?
N1S C2S C1S 178.4(13) . . ?
C2S C1S H1S 109.5 . . ?
C2S C1S H2S 109.5 . . ?
H1S C1S H2S 109.5 . . ?
C2S C1S H3S 109.5 . . ?
H1S C1S H3S 109.5 . . ?
H2S C1S H3S 109.5 . . ?

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
C46 N3 C51 C43 -1.7(8) . . . . ?
Cu2 N3 C51 C43 169.3(4) . . . . ?
C46 N3 C51 P1 178.6(4) . . . . ?
Cu2 N3 C51 P1 -10.5(5) . . . . ?
C24 P1 C51 N3 -43.0(5) . . . . ?
C19 P1 C51 N3 60.3(4) . . . . ?
Cu1 P1 C51 N3 -174.0(4) . . . . ?
C24 P1 C51 C43 137.2(4) . . . . ?
C19 P1 C51 C43 -119.4(4) . . . . ?
Cu1 P1 C51 C43 6.3(5) . . . . ?
C13 P2 C1 C2 158.1(4) . . . . ?
C7 P2 C1 C2 52.9(5) . . . . ?
Cu1 P2 C1 C2 -78.5(4) . . . . ?
C13 P2 C1 C6 -29.9(5) . . . . ?
C7 P2 C1 C6 -135.0(5) . . . . ?
Cu1 P2 C1 C6 93.5(4) . . . . ?
C6 C1 C2 C3 1.6(8) . . . . ?
P2 C1 C2 C3 173.9(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 -0.7(11) . . . . ?
C3 C4 C5 C6 0.6(11) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
P2 C1 C6 C5 -173.8(5) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C13 P2 C7 C8 -82.5(5) . . . . ?
C1 P2 C7 C8 26.8(6) . . . . ?
Cu1 P2 C7 C8 150.2(5) . . . . ?
C13 P2 C7 C12 91.7(4) . . . . ?
C1 P2 C7 C12 -159.0(4) . . . . ?
Cu1 P2 C7 C12 -35.6(5) . . . . ?
C12 C7 C8 C9 0.2(10) . . . . ?
P2 C7 C8 C9 174.5(6) . . . . ?
C7 C8 C9 C10 -0.4(12) . . . . ?
C8 C9 C10 C11 0.9(11) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C8 C7 C12 C11 -0.5(8) . . . . ?
P2 C7 C12 C11 -175.0(4) . . . . ?
C10 C11 C12 C7 1.0(9) . . . . ?
C1 P2 C13 C14 -49.1(5) . . . . ?
C7 P2 C13 C14 57.7(5) . . . . ?
Cu1 P2 C13 C14 -169.8(4) . . . . ?
C1 P2 C13 C18 134.1(4) . . . . ?
C7 P2 C13 C18 -119.2(4) . . . . ?
Cu1 P2 C13 C18 13.4(5) . . . . ?
C18 C13 C14 C15 1.3(8) . . . . ?
P2 C13 C14 C15 -175.6(4) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C15 C16 C17 C18 0.8(10) . . . . ?
C16 C17 C18 C13 -0.3(9) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
P2 C13 C18 C17 176.3(4) . . . . ?
C47 N1 C19 C50 -0.9(8) . . . . ?
Cu2 N1 C19 C50 172.3(4) . . . . ?
C47 N1 C19 P1 178.4(4) . . . . ?
Cu2 N1 C19 P1 -8.4(5) . . . . ?
C51 P1 C19 N1 -47.4(4) . . . . ?
C24 P1 C19 N1 59.3(4) . . . . ?
Cu1 P1 C19 N1 -171.4(3) . . . . ?
C51 P1 C19 C50 131.9(4) . . . . ?
C24 P1 C19 C50 -121.4(4) . . . . ?
Cu1 P1 C19 C50 7.9(5) . . . . ?
C24 N2 C20 C21 1.1(10) . . . . ?
Cu2 N2 C20 C21 -177.7(5) . . . . ?
N2 C20 C21 C22 -0.9(11) . . . . ?
C20 C21 C22 C23 -0.2(10) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C20 N2 C24 C23 -0.2(8) . . . . ?
Cu2 N2 C24 C23 178.7(4) . . . . ?
C20 N2 C24 P1 177.5(4) . . . . ?
Cu2 N2 C24 P1 -3.6(6) . . . . ?
C22 C23 C24 N2 -0.9(8) . . . . ?
C22 C23 C24 P1 -178.6(4) . . . . ?
C51 P1 C24 N2 51.3(5) . . . . ?
C19 P1 C24 N2 -52.4(4) . . . . ?
Cu1 P1 C24 N2 179.6(3) . . . . ?
C51 P1 C24 C23 -131.0(4) . . . . ?
C19 P1 C24 C23 125.4(4) . . . . ?
Cu1 P1 C24 C23 -2.7(5) . . . . ?
C31 P3 C25 C30 53.6(5) . . . . ?
C37 P3 C25 C30 163.2(5) . . . . ?
Cu2 P3 C25 C30 -72.5(5) . . . . ?
C31 P3 C25 C26 -132.9(5) . . . . ?
C37 P3 C25 C26 -23.3(6) . . . . ?
Cu2 P3 C25 C26 101.0(5) . . . . ?
C30 C25 C26 C27 -0.6(10) . . . . ?
P3 C25 C26 C27 -174.2(6) . . . . ?
C25 C26 C27 C28 1.5(12) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C27 C28 C29 C30 -2.5(11) . . . . ?
C26 C25 C30 C29 -1.7(9) . . . . ?
P3 C25 C30 C29 172.0(5) . . . . ?
C28 C29 C30 C25 3.4(11) . . . . ?
C37 P3 C31 C36 97.7(6) . . . . ?
C25 P3 C31 C36 -152.5(5) . . . . ?
Cu2 P3 C31 C36 -28.3(6) . . . . ?
C37 P3 C31 C32 -79.7(6) . . . . ?
C25 P3 C31 C32 30.1(6) . . . . ?
Cu2 P3 C31 C32 154.3(5) . . . . ?
C36 C31 C32 C33 -1.6(10) . . . . ?
P3 C31 C32 C33 175.8(5) . . . . ?
C31 C32 C33 C34 -1.7(11) . . . . ?
C32 C33 C34 C35 3.7(12) . . . . ?
C33 C34 C35 C36 -2.3(12) . . . . ?
C32 C31 C36 C35 3.0(11) . . . . ?
P3 C31 C36 C35 -174.6(6) . . . . ?
C34 C35 C36 C31 -1.1(12) . . . . ?
C31 P3 C37 C42 -163.6(6) . . . . ?
C25 P3 C37 C42 86.0(6) . . . . ?
Cu2 P3 C37 C42 -36.9(6) . . . . ?
C31 P3 C37 C38 16.4(6) . . . . ?
C25 P3 C37 C38 -94.0(5) . . . . ?
Cu2 P3 C37 C38 143.1(5) . . . . ?
C42 C37 C38 C39 -1.7(10) . . . . ?
P3 C37 C38 C39 178.3(5) . . . . ?
C37 C38 C39 C40 0.9(10) . . . . ?
C38 C39 C40 C41 -0.4(11) . . . . ?
C39 C40 C41 C42 0.7(13) . . . . ?
C40 C41 C42 C37 -1.7(14) . . . . ?
C38 C37 C42 C41 2.1(12) . . . . ?
P3 C37 C42 C41 -177.9(7) . . . . ?
N3 C51 C43 C44 -0.8(8) . . . . ?
P1 C51 C43 C44 179.0(5) . . . . ?
C51 C43 C44 C45 3.2(9) . . . . ?
C43 C44 C45 C46 -3.1(10) . . . . ?
C51 N3 C46 C45 1.8(8) . . . . ?
Cu2 N3 C46 C45 -168.3(5) . . . . ?
C44 C45 C46 N3 0.6(10) . . . . ?
C19 N1 C47 C48 1.4(9) . . . . ?
Cu2 N1 C47 C48 -171.5(5) . . . . ?
N1 C47 C48 C49 -0.3(10) . . . . ?
C47 C48 C49 C50 -1.3(10) . . . . ?
N1 C19 C50 C49 -0.6(8) . . . . ?
P1 C19 C50 C49 -180.0(4) . . . . ?
C48 C49 C50 C19 1.7(9) . . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.095



