# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_123445_a
_audit_block_doi                 10.5517/ccdc.csd.cc27fmkw
_database_code_depnum_ccdc_archive 'CCDC 2068678'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202110251 2021
loop_
_audit_author_name
_audit_author_address
'Huabo Han'
;Shangqiu Normal  University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-02-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C88 H64 Cl2 Cu2 P4'
_chemical_formula_sum            'C88 H64 Cl2 Cu2 P4'
_chemical_formula_weight         1443.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/4'
3 '-x, -y, z+1/2'
4 'y+1/2, -x+1/2, z+3/4'
5 'x+1/2, -y+1/2, -z+3/4'
6 'y, x, -z'
7 '-x+1/2, y+1/2, -z+1/4'
8 '-y, -x, -z+1/2'

_cell_length_a                   13.8956(5)
_cell_length_b                   13.8956(5)
_cell_length_c                   35.5811(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6870.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.73
_cell_measurement_theta_min      2.97
_exptl_absorpt_coefficient_mu    4.624
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1432 before and 0.0751 after correction. The Ratio of minimum to maximum transmission is 0.7513. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2976
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            47115
_diffrn_reflns_theta_full        53.91
_diffrn_reflns_theta_max         53.91
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                5554
_reflns_number_total             6251
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C24(H24), C25(H25), C42(H42), C44(H44), C45(H45),
 C53(H53), C55(H55), C57(H57), C64(H64), C68(H68), C71(H71), C75(H75), C76(H76),
  C85(H85), C90(H90), C97(H97), C99(H99), C103(H103), C105(H105), C107(H107),
 C109(H109), C122(H122), C132(H132), C133(H133), C138(H138), C140(H140),
 C144(H144), C148(H148), C152(H152), C158(H158)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu3 Cu 0.080758(18) 0.076608(18) 0.251491(7) 0.02527(8) Uani 1 d . . .
Cl1 Cl 0.00851(3) -0.01512(3) 0.300405(12) 0.02933(12) Uani 1 d . . .
P5 P 0.24326(3) 0.07953(3) 0.252944(14) 0.02338(11) Uani 1 d . . .
P6 P 0.04904(3) 0.23564(3) 0.252261(14) 0.02403(11) Uani 1 d . . .
C1 C 0.29732(14) 0.35264(14) 0.29610(6) 0.0287(5) Uani 1 d . . .
C5 C -0.06549(13) 0.27775(15) 0.23276(5) 0.0276(5) Uani 1 d . . .
C6 C 0.28231(13) 0.18142(14) 0.28225(5) 0.0239(4) Uani 1 d . . .
C11 C -0.10541(15) 0.36817(15) 0.23910(6) 0.0414(6) Uani 1 d . . .
H11 H -0.0715 0.4131 0.2532 0.050 Uiso 1 calc . . R
C12 C 0.05938(13) 0.29737(14) 0.29730(5) 0.0271(5) Uani 1 d . . .
C13 C 0.29040(15) 0.45137(15) 0.28623(6) 0.0367(5) Uani 1 d . . .
H13 H 0.2687 0.4684 0.2624 0.044 Uiso 1 calc . . R
C14 C 0.14104(14) 0.28795(13) 0.22138(5) 0.0248(4) Uani 1 d . . .
C24 C 0.44204(16) -0.12276(17) 0.28832(6) 0.0404(6) Uani 1 d . . .
H24 H 0.5084 -0.1277 0.2912 0.048 Uiso 1 calc . . R
C25 C 0.07171(14) 0.39608(15) 0.30141(6) 0.0355(5) Uani 1 d . . .
H25 H 0.0756 0.4350 0.2802 0.043 Uiso 1 calc . . R
C27 C 0.30422(14) 0.33755(13) 0.20489(5) 0.0274(5) Uani 1 d . . .
C35 C 0.27186(13) 0.27681(13) 0.27085(5) 0.0238(4) Uani 1 d . . .
C41 C 0.27589(15) 0.34888(14) 0.16676(6) 0.0315(5) Uani 1 d . . .
C42 C 0.40105(15) -0.03545(17) 0.27737(6) 0.0395(6) Uani 1 d . . .
H42 H 0.4406 0.0174 0.2731 0.047 Uiso 1 calc . . R
C44 C 0.31218(14) 0.16129(15) 0.31942(5) 0.0304(5) Uani 1 d . . .
H44 H 0.3162 0.0977 0.3274 0.037 Uiso 1 calc . . R
C45 C 0.44658(16) 0.14014(15) 0.17208(6) 0.0378(5) Uani 1 d . . .
H45 H 0.5092 0.1637 0.1710 0.045 Uiso 1 calc . . R
C46 C 0.32920(14) 0.33019(15) 0.33312(5) 0.0325(5) Uani 1 d . . .
C50 C 0.30730(14) 0.09567(13) 0.20860(5) 0.0266(5) Uani 1 d . . .
C53 C 0.17989(15) 0.32836(15) 0.15682(5) 0.0345(5) Uani 1 d . . .
H53 H 0.1609 0.3340 0.1318 0.041 Uiso 1 calc . . R
C55 C -0.11913(15) 0.21245(16) 0.21173(6) 0.0356(5) Uani 1 d . . .
H55 H -0.0943 0.1515 0.2069 0.043 Uiso 1 calc . . R
C57 C 0.05425(14) 0.24084(16) 0.32954(5) 0.0354(5) Uani 1 d . . .
H57 H 0.0458 0.1747 0.3274 0.042 Uiso 1 calc . . R
C58 C 0.23661(14) 0.30142(13) 0.23198(5) 0.0250(4) Uani 1 d . . .
C64 C 0.40083(14) 0.13023(14) 0.20637(6) 0.0307(5) Uani 1 d . . .
H64 H 0.4332 0.1470 0.2283 0.037 Uiso 1 calc . . R
C66 C 0.30329(14) -0.02611(14) 0.27283(5) 0.0266(4) Uani 1 d . . .
C68 C 0.31513(17) 0.52153(16) 0.31124(7) 0.0456(6) Uani 1 d . . .
H68 H 0.3106 0.5857 0.3041 0.055 Uiso 1 calc . . R
C71 C 0.11458(15) 0.30054(14) 0.18305(5) 0.0298(5) Uani 1 d . . .
H71 H 0.0512 0.2895 0.1758 0.036 Uiso 1 calc . . R
C75 C 0.26107(16) 0.07004(15) 0.17561(5) 0.0375(5) Uani 1 d . . .
H75 H 0.1986 0.0462 0.1764 0.045 Uiso 1 calc . . R
C76 C 0.33514(16) 0.23319(16) 0.34383(6) 0.0381(5) Uani 1 d . . .
H76 H 0.3551 0.2177 0.3680 0.046 Uiso 1 calc . . R
C85 C 0.24702(17) -0.10568(15) 0.28078(7) 0.0475(6) Uani 1 d . . .
H85 H 0.1804 -0.1009 0.2789 0.057 Uiso 1 calc . . R
C90 C -0.20848(15) 0.23677(16) 0.19792(6) 0.0397(6) Uani 1 d . . .
H90 H -0.2437 0.1920 0.1842 0.048 Uiso 1 calc . . R
C97 C 0.43517(17) 0.40494(16) 0.15028(7) 0.0478(7) Uani 1 d . . .
H97 H 0.4789 0.4268 0.1324 0.057 Uiso 1 calc . . R
C99 C 0.34708(17) 0.49911(17) 0.34729(7) 0.0495(6) Uani 1 d . . .
H99 H 0.3636 0.5480 0.3639 0.059 Uiso 1 calc . . R
C103 C 0.34389(17) 0.38125(15) 0.13997(6) 0.0414(6) Uani 1 d . . .
H103 H 0.3259 0.3864 0.1149 0.050 Uiso 1 calc . . R
C105 C 0.39924(17) 0.11510(17) 0.13960(6) 0.0443(6) Uani 1 d . . .
H105 H 0.4295 0.1221 0.1164 0.053 Uiso 1 calc . . R
C107 C 0.07825(15) 0.43694(17) 0.33686(7) 0.0449(6) Uani 1 d . . .
H107 H 0.0861 0.5031 0.3393 0.054 Uiso 1 calc . . R
C109 C 0.40012(15) 0.36253(14) 0.21445(6) 0.0357(5) Uani 1 d . . .
H109 H 0.4208 0.3559 0.2392 0.043 Uiso 1 calc . . R
C122 C -0.24596(16) 0.32676(17) 0.20428(6) 0.0428(6) Uani 1 d . . .
H122 H -0.3060 0.3432 0.1947 0.051 Uiso 1 calc . . R
C132 C 0.38519(17) -0.20056(16) 0.29485(6) 0.0399(6) Uani 1 d . . .
H132 H 0.4125 -0.2592 0.3016 0.048 Uiso 1 calc . . R
C133 C 0.46268(16) 0.39622(16) 0.18780(7) 0.0439(6) Uani 1 d . . .
H133 H 0.5247 0.4136 0.1949 0.053 Uiso 1 calc . . R
C138 C 0.35400(16) 0.40622(17) 0.35802(6) 0.0428(6) Uani 1 d . . .
H138 H 0.3754 0.3917 0.3821 0.051 Uiso 1 calc . . R
C140 C 0.07326(17) 0.3802(2) 0.36845(7) 0.0513(7) Uani 1 d . . .
H140 H 0.0777 0.4077 0.3922 0.062 Uiso 1 calc . . R
C144 C -0.19420(17) 0.39208(17) 0.22485(7) 0.0506(7) Uani 1 d . . .
H144 H -0.2193 0.4531 0.2292 0.061 Uiso 1 calc . . R
C148 C 0.06159(17) 0.2824(2) 0.36458(6) 0.0499(7) Uani 1 d . . .
H148 H 0.0586 0.2438 0.3859 0.060 Uiso 1 calc . . R
C152 C 0.28792(18) -0.19211(17) 0.29144(7) 0.0565(7) Uani 1 d . . .
H152 H 0.2487 -0.2449 0.2963 0.068 Uiso 1 calc . . R
C158 C 0.30734(19) 0.07978(18) 0.14151(6) 0.0518(7) Uani 1 d . . .
H158 H 0.2757 0.0621 0.1195 0.062 Uiso 1 calc . . R


_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
Cu3 Cl1 2.3794(5) . ?
Cu3 Cl1 2.3750(5) 8 ?
Cu3 P5 2.2590(5) . ?
Cu3 P6 2.2535(5) . ?
Cl1 Cu3 2.3750(5) 8 ?
P5 C6 1.8403(19) . ?
P5 C50 1.8253(19) . ?
P5 C66 1.8306(19) . ?
P6 C5 1.8322(19) . ?
P6 C12 1.8233(19) . ?
P6 C14 1.836(2) . ?
C1 C13 1.419(3) . ?
C1 C35 1.429(3) . ?
C1 C46 1.424(3) . ?
C5 C11 1.392(3) . ?
C5 C55 1.392(3) . ?
C6 C35 1.394(3) . ?
C6 C44 1.414(2) . ?
C11 H11 0.9300 . ?
C11 C144 1.375(3) . ?
C12 C25 1.390(3) . ?
C12 C57 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C68 1.364(3) . ?
C14 C58 1.393(3) . ?
C14 C71 1.423(2) . ?
C24 H24 0.9300 . ?
C24 C42 1.396(3) . ?
C24 C132 1.359(3) . ?
C25 H25 0.9300 . ?
C25 C107 1.386(3) . ?
C27 C41 1.422(3) . ?
C27 C58 1.437(3) . ?
C27 C109 1.418(3) . ?
C35 C58 1.506(3) . ?
C41 C53 1.409(3) . ?
C41 C103 1.415(3) . ?
C42 H42 0.9300 . ?
C42 C66 1.374(3) . ?
C44 H44 0.9300 . ?
C44 C76 1.362(3) . ?
C45 H45 0.9300 . ?
C45 C64 1.383(3) . ?
C45 C105 1.375(3) . ?
C46 C76 1.403(3) . ?
C46 C138 1.421(3) . ?
C50 C64 1.388(3) . ?
C50 C75 1.385(3) . ?
C53 H53 0.9300 . ?
C53 C71 1.358(3) . ?
C55 H55 0.9300 . ?
C55 C90 1.377(3) . ?
C57 H57 0.9300 . ?
C57 C148 1.378(3) . ?
C64 H64 0.9300 . ?
C66 C85 1.383(3) . ?
C68 H68 0.9300 . ?
C68 C99 1.393(3) . ?
C71 H71 0.9300 . ?
C75 H75 0.9300 . ?
C75 C158 1.380(3) . ?
C76 H76 0.9300 . ?
C85 H85 0.9300 . ?
C85 C152 1.382(3) . ?
C90 H90 0.9300 . ?
C90 C122 1.373(3) . ?
C97 H97 0.9300 . ?
C97 C103 1.361(3) . ?
C97 C133 1.394(3) . ?
C99 H99 0.9300 . ?
C99 C138 1.349(3) . ?
C103 H103 0.9300 . ?
C105 H105 0.9300 . ?
C105 C158 1.370(3) . ?
C107 H107 0.9300 . ?
C107 C140 1.375(3) . ?
C109 H109 0.9300 . ?
C109 C133 1.369(3) . ?
C122 H122 0.9300 . ?
C122 C144 1.370(3) . ?
C132 H132 0.9300 . ?
C132 C152 1.362(3) . ?
C133 H133 0.9300 . ?
C138 H138 0.9300 . ?
C140 H140 0.9300 . ?
C140 C148 1.375(3) . ?
C144 H144 0.9300 . ?
C148 H148 0.9300 . ?
C152 H152 0.9300 . ?
C158 H158 0.9300 . ?

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
Cl1 Cu3 Cl1 98.041(17) 8 . ?
P5 Cu3 Cl1 114.244(19) . 8 ?
P5 Cu3 Cl1 114.50(2) . . ?
P6 Cu3 Cl1 115.71(2) . . ?
P6 Cu3 Cl1 115.01(2) . 8 ?
P6 Cu3 P5 100.23(2) . . ?
Cu3 Cl1 Cu3 81.208(17) 8 . ?
C6 P5 Cu3 108.75(6) . . ?
C50 P5 Cu3 118.01(7) . . ?
C50 P5 C6 104.57(9) . . ?
C50 P5 C66 102.16(9) . . ?
C66 P5 Cu3 116.74(7) . . ?
C66 P5 C6 105.28(9) . . ?
C5 P6 Cu3 118.59(7) . . ?
C5 P6 C14 104.58(8) . . ?
C12 P6 Cu3 117.17(7) . . ?
C12 P6 C5 104.54(9) . . ?
C12 P6 C14 106.56(9) . . ?
C14 P6 Cu3 104.17(6) . . ?
C13 C1 C35 122.71(18) . . ?
C13 C1 C46 117.48(19) . . ?
C46 C1 C35 119.80(18) . . ?
C11 C5 P6 124.96(16) . . ?
C11 C5 C55 117.52(18) . . ?
C55 C5 P6 117.41(15) . . ?
C35 C6 P5 122.42(14) . . ?
C35 C6 C44 119.40(17) . . ?
C44 C6 P5 117.66(14) . . ?
C5 C11 H11 119.5 . . ?
C144 C11 C5 121.1(2) . . ?
C144 C11 H11 119.5 . . ?
C25 C12 P6 124.50(16) . . ?
C25 C12 C57 118.46(19) . . ?
C57 C12 P6 117.04(15) . . ?
C1 C13 H13 119.6 . . ?
C68 C13 C1 120.8(2) . . ?
C68 C13 H13 119.6 . . ?
C58 C14 P6 123.70(14) . . ?
C58 C14 C71 119.29(18) . . ?
C71 C14 P6 116.26(14) . . ?
C42 C24 H24 119.9 . . ?
C132 C24 H24 119.9 . . ?
C132 C24 C42 120.1(2) . . ?
C12 C25 H25 119.7 . . ?
C107 C25 C12 120.5(2) . . ?
C107 C25 H25 119.7 . . ?
C41 C27 C58 119.87(18) . . ?
C109 C27 C41 117.51(18) . . ?
C109 C27 C58 122.61(18) . . ?
C1 C35 C58 119.35(16) . . ?
C6 C35 C1 119.50(16) . . ?
C6 C35 C58 121.13(16) . . ?
C53 C41 C27 118.63(18) . . ?
C53 C41 C103 121.82(19) . . ?
C103 C41 C27 119.55(19) . . ?
C24 C42 H42 119.4 . . ?
C66 C42 C24 121.2(2) . . ?
C66 C42 H42 119.4 . . ?
C6 C44 H44 119.3 . . ?
C76 C44 C6 121.33(19) . . ?
C76 C44 H44 119.3 . . ?
C64 C45 H45 120.1 . . ?
C105 C45 H45 120.1 . . ?
C105 C45 C64 119.8(2) . . ?
C76 C46 C1 118.67(18) . . ?
C76 C46 C138 122.04(19) . . ?
C138 C46 C1 119.3(2) . . ?
C64 C50 P5 123.26(15) . . ?
C75 C50 P5 118.36(15) . . ?
C75 C50 C64 118.36(19) . . ?
C41 C53 H53 119.4 . . ?
C71 C53 C41 121.18(18) . . ?
C71 C53 H53 119.4 . . ?
C5 C55 H55 119.5 . . ?
C90 C55 C5 121.0(2) . . ?
C90 C55 H55 119.5 . . ?
C12 C57 H57 119.8 . . ?
C148 C57 C12 120.3(2) . . ?
C148 C57 H57 119.8 . . ?
C14 C58 C27 119.25(17) . . ?
C14 C58 C35 121.88(16) . . ?
C27 C58 C35 118.86(17) . . ?
C45 C64 C50 121.0(2) . . ?
C45 C64 H64 119.5 . . ?
C50 C64 H64 119.5 . . ?
C42 C66 P5 124.87(16) . . ?
C42 C66 C85 117.3(2) . . ?
C85 C66 P5 117.54(15) . . ?
C13 C68 H68 119.3 . . ?
C13 C68 C99 121.4(2) . . ?
C99 C68 H68 119.3 . . ?
C14 C71 H71 119.3 . . ?
C53 C71 C14 121.40(19) . . ?
C53 C71 H71 119.3 . . ?
C50 C75 H75 119.9 . . ?
C158 C75 C50 120.3(2) . . ?
C158 C75 H75 119.9 . . ?
C44 C76 C46 121.19(19) . . ?
C44 C76 H76 119.4 . . ?
C46 C76 H76 119.4 . . ?
C66 C85 H85 119.4 . . ?
C152 C85 C66 121.2(2) . . ?
C152 C85 H85 119.4 . . ?
C55 C90 H90 119.8 . . ?
C122 C90 C55 120.4(2) . . ?
C122 C90 H90 119.8 . . ?
C103 C97 H97 120.2 . . ?
C103 C97 C133 119.5(2) . . ?
C133 C97 H97 120.2 . . ?
C68 C99 H99 120.1 . . ?
C138 C99 C68 119.8(2) . . ?
C138 C99 H99 120.1 . . ?
C41 C103 H103 119.4 . . ?
C97 C103 C41 121.2(2) . . ?
C97 C103 H103 119.4 . . ?
C45 C105 H105 120.2 . . ?
C158 C105 C45 119.7(2) . . ?
C158 C105 H105 120.2 . . ?
C25 C107 H107 119.8 . . ?
C140 C107 C25 120.4(2) . . ?
C140 C107 H107 119.8 . . ?
C27 C109 H109 119.5 . . ?
C133 C109 C27 120.9(2) . . ?
C133 C109 H109 119.5 . . ?
C90 C122 H122 120.3 . . ?
C144 C122 C90 119.5(2) . . ?
C144 C122 H122 120.3 . . ?
C24 C132 H132 120.2 . . ?
C24 C132 C152 119.5(2) . . ?
C152 C132 H132 120.2 . . ?
C97 C133 H133 119.4 . . ?
C109 C133 C97 121.3(2) . . ?
C109 C133 H133 119.4 . . ?
C46 C138 H138 119.4 . . ?
C99 C138 C46 121.2(2) . . ?
C99 C138 H138 119.4 . . ?
C107 C140 H140 120.3 . . ?
C107 C140 C148 119.4(2) . . ?
C148 C140 H140 120.3 . . ?
C11 C144 H144 119.7 . . ?
C122 C144 C11 120.5(2) . . ?
C122 C144 H144 119.7 . . ?
C57 C148 H148 119.5 . . ?
C140 C148 C57 120.9(2) . . ?
C140 C148 H148 119.5 . . ?
C85 C152 H152 119.8 . . ?
C132 C152 C85 120.5(2) . . ?
C132 C152 H152 119.8 . . ?
C75 C158 H158 119.6 . . ?
C105 C158 C75 120.9(2) . . ?
C105 C158 H158 119.6 . . ?

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
Cu3 P5 C6 C35 -70.55(16) . . . . ?
Cu3 P5 C6 C44 101.13(15) . . . . ?
Cu3 P5 C50 C64 157.78(14) . . . . ?
Cu3 P5 C50 C75 -23.79(18) . . . . ?
Cu3 P5 C66 C42 -177.28(16) . . . . ?
Cu3 P5 C66 C85 8.76(19) . . . . ?
Cu3 P6 C5 C11 163.77(16) . . . . ?
Cu3 P6 C5 C55 -12.45(18) . . . . ?
Cu3 P6 C12 C25 159.37(15) . . . . ?
Cu3 P6 C12 C57 -20.76(18) . . . . ?
Cu3 P6 C14 C58 -76.58(16) . . . . ?
Cu3 P6 C14 C71 93.38(14) . . . . ?
Cl1 Cu3 Cl1 Cu3 -9.31(2) 8 . . 8 ?
Cl1 Cu3 P5 C6 158.80(6) 8 . . . ?
Cl1 Cu3 P5 C6 -89.25(7) . . . . ?
Cl1 Cu3 P5 C50 151.96(7) . . . . ?
Cl1 Cu3 P5 C50 40.01(7) 8 . . . ?
Cl1 Cu3 P5 C66 29.61(7) . . . . ?
Cl1 Cu3 P5 C66 -82.34(7) 8 . . . ?
Cl1 Cu3 P6 C5 32.48(7) 8 . . . ?
Cl1 Cu3 P6 C5 -80.84(7) . . . . ?
Cl1 Cu3 P6 C12 159.43(7) 8 . . . ?
Cl1 Cu3 P6 C12 46.11(7) . . . . ?
Cl1 Cu3 P6 C14 163.49(6) . . . . ?
Cl1 Cu3 P6 C14 -83.19(6) 8 . . . ?
P5 Cu3 Cl1 Cu3 -130.652(17) . . . 8 ?
P5 Cu3 P6 C5 155.48(7) . . . . ?
P5 Cu3 P6 C12 -77.57(7) . . . . ?
P5 Cu3 P6 C14 39.81(7) . . . . ?
P5 C6 C35 C1 175.50(14) . . . . ?
P5 C6 C35 C58 -6.1(3) . . . . ?
P5 C6 C44 C76 -174.95(16) . . . . ?
P5 C50 C64 C45 179.27(16) . . . . ?
P5 C50 C75 C158 -179.08(19) . . . . ?
P5 C66 C85 C152 171.95(19) . . . . ?
P6 Cu3 Cl1 Cu3 113.496(18) . . . 8 ?
P6 Cu3 P5 C6 35.27(7) . . . . ?
P6 Cu3 P5 C50 -83.52(7) . . . . ?
P6 Cu3 P5 C66 154.13(7) . . . . ?
P6 C5 C11 C144 -176.67(18) . . . . ?
P6 C5 C55 C90 176.26(16) . . . . ?
P6 C12 C25 C107 179.57(16) . . . . ?
P6 C12 C57 C148 179.93(17) . . . . ?
P6 C14 C58 C27 176.22(13) . . . . ?
P6 C14 C58 C35 -2.2(3) . . . . ?
P6 C14 C71 C53 -172.53(16) . . . . ?
C1 C13 C68 C99 -0.6(3) . . . . ?
C1 C35 C58 C14 -109.4(2) . . . . ?
C1 C35 C58 C27 72.1(2) . . . . ?
C1 C46 C76 C44 0.8(3) . . . . ?
C1 C46 C138 C99 0.6(3) . . . . ?
C5 P6 C12 C25 -67.10(19) . . . . ?
C5 P6 C12 C57 112.77(16) . . . . ?
C5 P6 C14 C58 158.28(16) . . . . ?
C5 P6 C14 C71 -31.76(17) . . . . ?
C5 C11 C144 C122 0.6(4) . . . . ?
C5 C55 C90 C122 0.8(3) . . . . ?
C6 P5 C50 C64 36.82(19) . . . . ?
C6 P5 C50 C75 -144.76(16) . . . . ?
C6 P5 C66 C42 -56.6(2) . . . . ?
C6 P5 C66 C85 129.48(17) . . . . ?
C6 C35 C58 C14 72.2(2) . . . . ?
C6 C35 C58 C27 -106.3(2) . . . . ?
C6 C44 C76 C46 0.6(3) . . . . ?
C11 C5 C55 C90 -0.3(3) . . . . ?
C12 P6 C5 C11 31.0(2) . . . . ?
C12 P6 C5 C55 -145.18(16) . . . . ?
C12 P6 C14 C58 47.91(18) . . . . ?
C12 P6 C14 C71 -142.13(15) . . . . ?
C12 C25 C107 C140 0.4(3) . . . . ?
C12 C57 C148 C140 0.6(3) . . . . ?
C13 C1 C35 C6 178.75(19) . . . . ?
C13 C1 C35 C58 0.3(3) . . . . ?
C13 C1 C46 C76 178.94(19) . . . . ?
C13 C1 C46 C138 -1.1(3) . . . . ?
C13 C68 C99 C138 0.0(4) . . . . ?
C14 P6 C5 C11 -80.78(19) . . . . ?
C14 P6 C5 C55 103.00(16) . . . . ?
C14 P6 C12 C25 43.3(2) . . . . ?
C14 P6 C12 C57 -136.84(15) . . . . ?
C24 C42 C66 P5 -171.82(16) . . . . ?
C24 C42 C66 C85 2.2(3) . . . . ?
C24 C132 C152 C85 1.2(4) . . . . ?
C25 C12 C57 C148 -0.2(3) . . . . ?
C25 C107 C140 C148 -0.1(4) . . . . ?
C27 C41 C53 C71 1.6(3) . . . . ?
C27 C41 C103 C97 -2.3(3) . . . . ?
C27 C109 C133 C97 -1.6(3) . . . . ?
C35 C1 C13 C68 179.8(2) . . . . ?
C35 C1 C46 C76 0.2(3) . . . . ?
C35 C1 C46 C138 -179.78(19) . . . . ?
C35 C6 C44 C76 -3.0(3) . . . . ?
C41 C27 C58 C14 -7.0(3) . . . . ?
C41 C27 C58 C35 171.46(17) . . . . ?
C41 C27 C109 C133 0.0(3) . . . . ?
C41 C53 C71 C14 -2.1(3) . . . . ?
C42 C24 C132 C152 -1.5(4) . . . . ?
C42 C66 C85 C152 -2.5(3) . . . . ?
C44 C6 C35 C1 4.0(3) . . . . ?
C44 C6 C35 C58 -177.66(17) . . . . ?
C45 C105 C158 C75 0.8(4) . . . . ?
C46 C1 C13 C68 1.1(3) . . . . ?
C46 C1 C35 C6 -2.6(3) . . . . ?
C46 C1 C35 C58 178.96(17) . . . . ?
C50 P5 C6 C35 56.37(18) . . . . ?
C50 P5 C6 C44 -131.95(15) . . . . ?
C50 P5 C66 C42 52.4(2) . . . . ?
C50 P5 C66 C85 -121.52(17) . . . . ?
C50 C75 C158 C105 -0.2(4) . . . . ?
C53 C41 C103 C97 177.0(2) . . . . ?
C55 C5 C11 C144 -0.5(3) . . . . ?
C55 C90 C122 C144 -0.7(3) . . . . ?
C57 C12 C25 C107 -0.3(3) . . . . ?
C58 C14 C71 C53 -2.1(3) . . . . ?
C58 C27 C41 C53 2.9(3) . . . . ?
C58 C27 C41 C103 -177.75(18) . . . . ?
C58 C27 C109 C133 179.62(19) . . . . ?
C64 C45 C105 C158 -0.5(4) . . . . ?
C64 C50 C75 C158 -0.6(3) . . . . ?
C66 P5 C6 C35 163.62(16) . . . . ?
C66 P5 C6 C44 -24.70(17) . . . . ?
C66 P5 C50 C64 -72.73(18) . . . . ?
C66 P5 C50 C75 105.70(17) . . . . ?
C66 C85 C152 C132 0.9(4) . . . . ?
C68 C99 C138 C46 0.0(4) . . . . ?
C71 C14 C58 C27 6.6(3) . . . . ?
C71 C14 C58 C35 -171.88(17) . . . . ?
C75 C50 C64 C45 0.8(3) . . . . ?
C76 C46 C138 C99 -179.5(2) . . . . ?
C90 C122 C144 C11 0.0(4) . . . . ?
C103 C41 C53 C71 -177.70(19) . . . . ?
C103 C97 C133 C109 1.2(3) . . . . ?
C105 C45 C64 C50 -0.3(3) . . . . ?
C107 C140 C148 C57 -0.4(4) . . . . ?
C109 C27 C41 C53 -177.41(18) . . . . ?
C109 C27 C41 C103 1.9(3) . . . . ?
C109 C27 C58 C14 173.35(18) . . . . ?
C109 C27 C58 C35 -8.2(3) . . . . ?
C132 C24 C42 C66 -0.2(3) . . . . ?
C133 C97 C103 C41 0.7(3) . . . . ?
C138 C46 C76 C44 -179.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2215615'
loop_
_audit_author_name
_audit_author_address
'Liao XiangJi'
;Nanjing Universtiy
China
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C88 H64 Cu2 I2 P4)'
_chemical_formula_sum            'C352 H256 Cu8 I8 P16'
_chemical_formula_weight         6504.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.052(2)
_cell_length_b                   14.052(2)
_cell_length_c                   36.493(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7206(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    272.00
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.451
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    8.600
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.5683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            76065
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.570
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      272.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                5891
_reflns_number_total             7080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.090
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.988(6)
 0.012(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C30(H30), C40(H40), C15(H15), C1(H1), C12(H12), C31(H31),
 C41(H41), C6(H6), C20(H20), C28(H28), C25(H25), C11(H11), C42(H42), C33(H33),
 C26(H26), C8(H8), C18(H18), C37(H37), C35(H35), C19(H19), C17(H17), C44(H44),
 C4(H4), C43(H43), C27(H27), C9(H9), C34(H34), C10(H10), C5(H5), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.50665(2) 0.50663(2) 0.44368(2) 0.04751(11) Uani 1 1 d . . . . .
Cu1 Cu 0.40148(4) 0.56684(4) 0.49953(2) 0.03709(16) Uani 1 1 d . . . . .
P1 P 0.38892(7) 0.72886(7) 0.50185(3) 0.0332(2) Uani 1 1 d . . . . .
P2 P 0.24394(7) 0.52924(7) 0.49940(3) 0.0343(2) Uani 1 1 d . . . . .
C22 C 0.1711(3) 0.7130(3) 0.48320(10) 0.0342(9) Uani 1 1 d . . . . .
C3 C 0.2067(3) 0.4167(3) 0.47828(11) 0.0396(10) Uani 1 1 d . . . . .
C39 C 0.3652(3) 0.7977(3) 0.46023(11) 0.0370(10) Uani 1 1 d . . . . .
C24 C 0.1193(3) 0.7628(3) 0.54718(10) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.1885(3) 0.6220(3) 0.47098(9) 0.0345(10) Uani 1 1 d . . . . .
C23 C 0.1947(3) 0.7437(3) 0.52173(10) 0.0341(9) Uani 1 1 d . . . . .
C14 C 0.1758(3) 0.6004(4) 0.43301(10) 0.0419(10) Uani 1 1 d . . . . .
H14 H 0.190295 0.539738 0.424485 0.050 Uiso 1 1 calc R U . . .
C32 C 0.2887(3) 0.7550(3) 0.53242(10) 0.0354(9) Uani 1 1 d . . . . .
C2 C 0.2755(4) 0.3599(3) 0.46229(12) 0.0506(12) Uani 1 1 d . . . . .
H2 H 0.338010 0.381539 0.461327 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1313(3) 0.7825(3) 0.45871(11) 0.0394(10) Uani 1 1 d . . . . .
C30 C 0.2377(4) 0.7928(4) 0.59390(12) 0.0595(14) Uani 1 1 d . . . . .
H30 H 0.253069 0.806844 0.618094 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1424(4) 0.7895(3) 0.58361(12) 0.0499(12) Uani 1 1 d . . . . .
C40 C 0.3809(4) 0.7547(4) 0.42657(11) 0.0509(12) Uani 1 1 d . . . . .
H40 H 0.402506 0.692184 0.425458 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4899(3) 0.7933(3) 0.52106(12) 0.0424(11) Uani 1 1 d . . . . .
C15 C 0.1431(3) 0.6664(4) 0.40933(11) 0.0503(13) Uani 1 1 d . . . . .
H15 H 0.137522 0.650829 0.384657 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1786(3) 0.5302(3) 0.54267(11) 0.0382(10) Uani 1 1 d . . . . .
C1 C 0.2537(4) 0.2718(4) 0.44770(13) 0.0583(13) Uani 1 1 d . . . . .
H1 H 0.301468 0.234611 0.437361 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0806(4) 0.5395(4) 0.54483(14) 0.0523(13) Uani 1 1 d . . . . .
H12 H 0.044685 0.546269 0.523585 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3086(4) 0.7762(4) 0.56959(11) 0.0483(12) Uani 1 1 d . . . . .
H31 H 0.371527 0.778732 0.577439 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3643(4) 0.8055(4) 0.39447(12) 0.0663(16) Uani 1 1 d . . . . .
H41 H 0.375134 0.776848 0.371884 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1628(4) 0.2394(4) 0.44845(14) 0.0648(15) Uani 1 1 d . . . . .
H6 H 0.147992 0.180107 0.438652 0.078 Uiso 1 1 calc R U . . .
C20 C 0.1049(3) 0.8746(4) 0.46988(12) 0.0522(12) Uani 1 1 d . . . . .
H20 H 0.113708 0.892355 0.494200 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0678(5) 0.8102(4) 0.60842(13) 0.0674(17) Uani 1 1 d . . . . .
H28 H 0.082473 0.827497 0.632364 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0230(4) 0.7566(4) 0.53739(13) 0.0531(12) Uani 1 1 d . . . . .
H25 H 0.006378 0.738171 0.513764 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0360(5) 0.5385(4) 0.57896(17) 0.0692(17) Uani 1 1 d . . . . .
H11 H -0.029887 0.543780 0.580371 0.083 Uiso 1 1 calc R U . . .
C42 C 0.3325(4) 0.8964(4) 0.39586(14) 0.0644(15) Uani 1 1 d . . . . .
H42 H 0.321338 0.929567 0.374239 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4859(4) 0.8836(4) 0.53589(14) 0.0616(15) Uani 1 1 d . . . . .
H33 H 0.427626 0.914512 0.538049 0.074 Uiso 1 1 calc R U . . .
C26 C -0.0471(4) 0.7776(4) 0.56237(15) 0.0673(16) Uani 1 1 d . . . . .
H26 H -0.110603 0.773299 0.555437 0.081 Uiso 1 1 calc R U . . .
C8 C 0.2314(4) 0.5224(4) 0.57481(11) 0.0538(13) Uani 1 1 d . . . . .
H8 H 0.297428 0.518108 0.573802 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1173(3) 0.7587(4) 0.42102(11) 0.0445(11) Uani 1 1 d . . . . .
C18 C 0.0544(4) 0.9152(5) 0.40914(15) 0.0751(18) Uani 1 1 d . . . . .
H18 H 0.028908 0.959551 0.392956 0.090 Uiso 1 1 calc R U . . .
C37 C 0.5769(4) 0.7499(4) 0.51920(17) 0.0737(17) Uani 1 1 d . . . . .
H37 H 0.581373 0.688691 0.509664 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6539(5) 0.8839(5) 0.54547(15) 0.0732(18) Uani 1 1 d . . . . .
H35 H 0.708664 0.914294 0.553748 0.088 Uiso 1 1 calc R U . . .
C19 C 0.0667(4) 0.9385(4) 0.44594(15) 0.0697(15) Uani 1 1 d . . . . .
H19 H 0.048676 0.998421 0.454264 0.084 Uiso 1 1 calc R U . . .
C17 C 0.0796(4) 0.8275(5) 0.39704(13) 0.0631(16) Uani 1 1 d . . . . .
H17 H 0.071961 0.812548 0.372392 0.076 Uiso 1 1 calc R U . . .
C44 C 0.3341(4) 0.8912(4) 0.46093(13) 0.0501(12) Uani 1 1 d . . . . .
H44 H 0.324747 0.921460 0.483307 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1152(4) 0.3821(4) 0.47875(16) 0.0702(16) Uani 1 1 d . . . . .
H4 H 0.067214 0.418386 0.489384 0.084 Uiso 1 1 calc R U . . .
C43 C 0.3168(4) 0.9397(4) 0.42893(13) 0.0572(13) Uani 1 1 d . . . . .
H43 H 0.294364 1.001961 0.429717 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0242(5) 0.8053(5) 0.59799(16) 0.0727(17) Uani 1 1 d . . . . .
H27 H -0.072270 0.820385 0.614522 0.087 Uiso 1 1 calc R U . . .
C9 C 0.1849(5) 0.5210(4) 0.60841(14) 0.0761(18) Uani 1 1 d . . . . .
H9 H 0.219801 0.513906 0.629897 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5686(5) 0.9285(5) 0.54760(16) 0.0752(19) Uani 1 1 d . . . . .
H34 H 0.565326 0.989948 0.557018 0.090 Uiso 1 1 calc R U . . .
C10 C 0.0878(5) 0.5300(5) 0.61007(16) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.057410 0.530230 0.632697 0.095 Uiso 1 1 calc R U . . .
C5 C 0.0930(5) 0.2945(4) 0.46374(18) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.030376 0.273045 0.464019 0.097 Uiso 1 1 calc R U . . .
C36 C 0.6592(4) 0.7959(6) 0.53139(19) 0.094(2) Uani 1 1 d . . . . .
H36 H 0.717828 0.765442 0.529738 0.112 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 2.6560(7) . ?
I1 Cu1 2.6822(7) 7_556 ?
Cu1 P1 2.2851(12) . ?
Cu1 P2 2.2760(12) . ?
P1 C39 1.832(4) . ?
P1 C32 1.834(4) . ?
P1 C38 1.824(5) . ?
P2 C3 1.835(4) . ?
P2 C13 1.839(4) . ?
P2 C7 1.826(4) . ?
C22 C13 1.376(6) . ?
C22 C23 1.508(5) . ?
C22 C21 1.437(6) . ?
C3 C2 1.383(6) . ?
C3 C4 1.374(7) . ?
C39 C40 1.387(6) . ?
C39 C44 1.385(7) . ?
C24 C23 1.434(6) . ?
C24 C29 1.419(6) . ?
C24 C25 1.403(7) . ?
C13 C14 1.430(5) . ?
C23 C32 1.387(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(6) . ?
C32 C31 1.417(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.382(6) . ?
C21 C20 1.407(6) . ?
C21 C16 1.429(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(7) . ?
C30 C31 1.355(7) . ?
C29 C28 1.415(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(6) . ?
C38 C33 1.380(7) . ?
C38 C37 1.368(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(7) . ?
C7 C12 1.386(7) . ?
C7 C8 1.392(6) . ?
C1 H1 0.9300 . ?
C1 C6 1.357(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.394(7) . ?
C31 H31 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.353(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.369(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.363(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.350(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.354(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.370(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(7) . ?
C16 C17 1.407(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(8) . ?
C18 C17 1.357(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.398(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.355(9) . ?
C35 C36 1.341(10) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.374(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C43 H43 0.9300 . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.371(9) . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C36 H36 0.9300 . ?

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 Cu1 75.99(2) . 7_556 ?
I1 Cu1 I1 100.72(2) . 7_556 ?
P1 Cu1 I1 112.88(3) . . ?
P1 Cu1 I1 109.15(3) . 7_556 ?
P2 Cu1 I1 117.66(4) . 7_556 ?
P2 Cu1 I1 117.75(4) . . ?
P2 Cu1 P1 98.99(4) . . ?
C39 P1 Cu1 120.65(15) . . ?
C39 P1 C32 105.00(19) . . ?
C32 P1 Cu1 106.34(13) . . ?
C38 P1 Cu1 116.69(15) . . ?
C38 P1 C39 101.4(2) . . ?
C38 P1 C32 105.32(19) . . ?
C3 P2 Cu1 118.59(15) . . ?
C3 P2 C13 104.63(19) . . ?
C13 P2 Cu1 104.42(14) . . ?
C7 P2 Cu1 119.03(15) . . ?
C7 P2 C3 103.1(2) . . ?
C7 P2 C13 105.62(19) . . ?
C13 C22 C23 122.0(4) . . ?
C13 C22 C21 119.9(4) . . ?
C21 C22 C23 118.1(4) . . ?
C2 C3 P2 118.3(3) . . ?
C4 C3 P2 124.5(4) . . ?
C4 C3 C2 117.1(4) . . ?
C40 C39 P1 118.4(3) . . ?
C44 C39 P1 122.9(3) . . ?
C44 C39 C40 118.7(4) . . ?
C29 C24 C23 119.2(4) . . ?
C25 C24 C23 122.4(4) . . ?
C25 C24 C29 118.4(4) . . ?
C22 C13 P2 123.4(3) . . ?
C22 C13 C14 119.3(4) . . ?
C14 C13 P2 116.7(3) . . ?
C24 C23 C22 119.7(4) . . ?
C32 C23 C22 120.3(4) . . ?
C32 C23 C24 120.0(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C23 C32 P1 122.5(3) . . ?
C23 C32 C31 118.8(4) . . ?
C31 C32 P1 118.2(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 C3 121.6(5) . . ?
C1 C2 H2 119.2 . . ?
C20 C21 C22 123.2(4) . . ?
C20 C21 C16 117.2(4) . . ?
C16 C21 C22 119.5(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C31 C30 C29 121.7(4) . . ?
C30 C29 C24 118.8(4) . . ?
C30 C29 C28 122.2(5) . . ?
C28 C29 C24 119.0(5) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(5) . . ?
C41 C40 H40 120.2 . . ?
C33 C38 P1 125.1(4) . . ?
C37 C38 P1 117.0(4) . . ?
C37 C38 C33 117.8(5) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C12 C7 P2 123.3(4) . . ?
C12 C7 C8 119.3(4) . . ?
C8 C7 P2 117.4(4) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 C2 120.1(5) . . ?
C6 C1 H1 120.0 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.6(5) . . ?
C5 C6 H6 120.2 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C38 C33 H33 119.9 . . ?
C38 C33 C34 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(5) . . ?
C27 C26 H26 119.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C15 C16 C21 118.0(4) . . ?
C17 C16 C21 119.3(5) . . ?
C17 C16 C15 122.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(6) . . ?
C36 C37 H37 119.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C36 C35 C34 119.8(6) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.7(5) . . ?
C43 C44 H44 119.6 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(7) . . ?
C35 C36 H36 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C39 C40 -17.6(4) . . . . ?
Cu1 P1 C39 C44 163.7(3) . . . . ?
Cu1 P1 C32 C23 -75.6(4) . . . . ?
Cu1 P1 C32 C31 96.6(3) . . . . ?
Cu1 P1 C38 C33 -157.5(4) . . . . ?
Cu1 P1 C38 C37 25.3(5) . . . . ?
Cu1 P2 C3 C2 -1.7(4) . . . . ?
Cu1 P2 C3 C4 174.9(4) . . . . ?
Cu1 P2 C13 C22 -77.1(4) . . . . ?
Cu1 P2 C13 C14 94.0(3) . . . . ?
Cu1 P2 C7 C12 158.2(4) . . . . ?
Cu1 P2 C7 C8 -21.0(4) . . . . ?
P1 C39 C40 C41 -179.4(4) . . . . ?
P1 C39 C44 C43 -179.7(4) . . . . ?
P1 C32 C31 C30 -177.6(4) . . . . ?
P1 C38 C33 C34 -175.8(4) . . . . ?
P1 C38 C37 C36 176.5(5) . . . . ?
P2 C3 C2 C1 176.3(4) . . . . ?
P2 C3 C4 C5 -176.9(5) . . . . ?
P2 C13 C14 C15 -174.4(4) . . . . ?
P2 C7 C12 C11 179.3(4) . . . . ?
P2 C7 C8 C9 -178.8(4) . . . . ?
C22 C13 C14 C15 -3.0(7) . . . . ?
C22 C23 C32 P1 -2.7(5) . . . . ?
C22 C23 C32 C31 -174.8(4) . . . . ?
C22 C21 C20 C19 -179.6(5) . . . . ?
C22 C21 C16 C15 0.3(6) . . . . ?
C22 C21 C16 C17 -179.0(4) . . . . ?
C3 P2 C13 C22 157.6(4) . . . . ?
C3 P2 C13 C14 -31.3(4) . . . . ?
C3 P2 C7 C12 -68.1(4) . . . . ?
C3 P2 C7 C8 112.7(4) . . . . ?
C3 C2 C1 C6 0.8(8) . . . . ?
C3 C4 C5 C6 1.0(11) . . . . ?
C39 P1 C32 C23 53.4(4) . . . . ?
C39 P1 C32 C31 -134.5(4) . . . . ?
C39 P1 C38 C33 69.4(5) . . . . ?
C39 P1 C38 C37 -107.8(4) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
C39 C44 C43 C42 -1.6(8) . . . . ?
C24 C23 C32 P1 178.3(3) . . . . ?
C24 C23 C32 C31 6.2(6) . . . . ?
C24 C29 C28 C27 -0.2(8) . . . . ?
C24 C25 C26 C27 -0.1(9) . . . . ?
C13 P2 C3 C2 114.1(4) . . . . ?
C13 P2 C3 C4 -69.3(5) . . . . ?
C13 P2 C7 C12 41.4(5) . . . . ?
C13 P2 C7 C8 -137.8(4) . . . . ?
C13 C22 C23 C24 -110.0(5) . . . . ?
C13 C22 C23 C32 70.9(5) . . . . ?
C13 C22 C21 C20 175.1(4) . . . . ?
C13 C22 C21 C16 -5.1(6) . . . . ?
C13 C14 C15 C16 -2.0(7) . . . . ?
C23 C22 C13 P2 -1.3(6) . . . . ?
C23 C22 C13 C14 -172.2(4) . . . . ?
C23 C22 C21 C20 -6.3(6) . . . . ?
C23 C22 C21 C16 173.5(4) . . . . ?
C23 C24 C29 C30 -2.4(7) . . . . ?
C23 C24 C29 C28 178.7(5) . . . . ?
C23 C24 C25 C26 -178.5(5) . . . . ?
C23 C32 C31 C30 -5.2(7) . . . . ?
C14 C15 C16 C21 3.2(7) . . . . ?
C14 C15 C16 C17 -177.5(5) . . . . ?
C32 P1 C39 C40 -137.4(4) . . . . ?
C32 P1 C39 C44 43.9(4) . . . . ?
C32 P1 C38 C33 -39.8(5) . . . . ?
C32 P1 C38 C37 143.0(4) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
C21 C22 C13 P2 177.2(3) . . . . ?
C21 C22 C13 C14 6.4(6) . . . . ?
C21 C22 C23 C24 71.4(5) . . . . ?
C21 C22 C23 C32 -107.7(5) . . . . ?
C21 C20 C19 C18 -1.4(9) . . . . ?
C21 C16 C17 C18 -1.5(8) . . . . ?
C30 C29 C28 C27 -179.1(6) . . . . ?
C29 C24 C23 C22 178.5(4) . . . . ?
C29 C24 C23 C32 -2.5(6) . . . . ?
C29 C24 C25 C26 1.1(7) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C29 C28 C27 C26 1.3(10) . . . . ?
C40 C39 C44 C43 1.6(7) . . . . ?
C40 C41 C42 C43 0.3(9) . . . . ?
C38 P1 C39 C40 113.1(4) . . . . ?
C38 P1 C39 C44 -65.6(4) . . . . ?
C38 P1 C32 C23 160.0(4) . . . . ?
C38 P1 C32 C31 -27.9(4) . . . . ?
C38 C33 C34 C35 -1.5(9) . . . . ?
C38 C37 C36 C35 0.5(11) . . . . ?
C15 C16 C17 C18 179.2(5) . . . . ?
C7 P2 C3 C2 -135.7(4) . . . . ?
C7 P2 C3 C4 41.0(5) . . . . ?
C7 P2 C13 C22 49.2(4) . . . . ?
C7 P2 C13 C14 -139.7(3) . . . . ?
C7 C12 C11 C10 0.9(8) . . . . ?
C7 C8 C9 C10 -1.9(9) . . . . ?
C1 C6 C5 C4 -0.9(10) . . . . ?
C12 C7 C8 C9 2.0(7) . . . . ?
C12 C11 C10 C9 -0.8(10) . . . . ?
C31 C30 C29 C24 3.5(8) . . . . ?
C31 C30 C29 C28 -177.6(5) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C20 C21 C16 C15 -179.9(4) . . . . ?
C20 C21 C16 C17 0.8(7) . . . . ?
C25 C24 C23 C22 -1.9(7) . . . . ?
C25 C24 C23 C32 177.2(4) . . . . ?
C25 C24 C29 C30 178.0(5) . . . . ?
C25 C24 C29 C28 -1.0(7) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C33 C38 C37 C36 -1.0(9) . . . . ?
C8 C7 C12 C11 -1.5(7) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C16 C21 C20 C19 0.6(7) . . . . ?
C37 C38 C33 C34 1.5(8) . . . . ?
C19 C18 C17 C16 0.8(9) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C44 C39 C40 C41 -0.7(7) . . . . ?
C4 C3 C2 C1 -0.6(7) . . . . ?
C34 C35 C36 C37 -0.5(11) . . . . ?
C36 C35 C34 C33 1.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.988(6)
2 0.012(6)

####################################################################### 
# 
# 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_111_a
_audit_block_doi                 10.5517/ccdc.csd.cc27fvp7
_database_code_depnum_ccdc_archive 'CCDC 2068899'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202110251 2021
loop_
_audit_author_name
_audit_author_address
'Huabo Han'
;Shangqiu Normal  University
China
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C88 H64 Br2 Cu2 P4'
_chemical_formula_sum            'C88 H64 Br2 Cu2 P4'
_chemical_formula_weight         1532.28
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.01480 0.00700 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Br -0.67630 1.28050 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cu -2.91700 3.69350 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.29550 0.43350 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           ' P 4abw 2nw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x+1/2,z+1/4
3 y+1/2,-x+1/2,z+3/4
4 x+1/2,-y+1/2,-z+3/4
5 -x+1/2,y+1/2,-z+1/4
6 -x,-y,z+1/2
7 y,x,-z
8 -y,-x,-z+1/2

_symmetry_Int_Tables_number      92
_cell_length_a                   13.907(3)
_cell_length_b                   13.907(3)
_cell_length_c                   35.782(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6920(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.56
_cell_measurement_theta_min      2.96
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1566 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.7077.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.4706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3101.1093
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1945
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            47242
_diffrn_reflns_theta_full        54.1895
_diffrn_reflns_theta_max         54.19
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              43
_reflns_limit_l_min              -42
_reflns_number_gt                4879
_reflns_number_total             6408
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.8332
_refine_diff_density_min         -2.4280
_refine_diff_density_rms         0.2035
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.026(6)
_refine_ls_d_res_high            0.8270
_refine_ls_d_res_low             12.9624
_refine_ls_goodness_of_fit_ref   0.9106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      0.9106
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1144
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C27(H27)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Br1 Br 0.00937(4) 0.00327(4) 0.053408(10) 0.03457(15) Uani 1.000000 .
Cu1 Cu -0.08795(5) 0.07300(5) 0.001196(15) 0.02885(18) Uani 1.000000 .
P2 P -0.24624(8) 0.03816(8) 0.00186(3) 0.0279(3) Uani 1.000000 .
P1 P -0.09409(8) 0.23543(8) 0.00305(3) 0.0274(3) Uani 1.000000 .
C1 C -0.3524(3) 0.2938(3) -0.04323(11) 0.0289(11) Uani 1.000000 .
C2 C -0.3662(4) 0.2825(3) 0.04729(11) 0.0304(11) Uani 1.000000 .
C3 C -0.3968(4) 0.3354(5) -0.10736(13) 0.0436(14) Uani 1.000000 .
H3 H -0.409(4) 0.317(4) -0.1327(13) 0.056(16) Uiso 1.000000 .
C4 C -0.3785(4) 0.3876(4) -0.03285(12) 0.0369(11) Uani 1.000000 .
H4 H -0.374(3) 0.410(3) -0.0054(12) 0.044(13) Uiso 1.000000 .
C5 C -0.1137(3) 0.3016(4) -0.04031(10) 0.0268(11) Uani 1.000000 .
C6 C -0.3435(4) 0.3138(4) 0.08427(11) 0.0383(13) Uani 1.000000 .
C7 C -0.4191(5) 0.3368(4) 0.10877(13) 0.0471(15) Uani 1.000000 .
H7 H -0.396(4) 0.360(4) 0.1328(13) 0.061(17) Uiso 1.000000 .
C8 C -0.3634(3) 0.2659(4) -0.08127(11) 0.0345(12) Uani 1.000000 .
C9 C -0.2995(3) 0.1305(4) -0.02811(10) 0.0278(11) Uani 1.000000 .
C10 C -0.2902(3) 0.2592(3) 0.02224(10) 0.0270(10) Uani 1.000000 .
C11 C -0.1961(4) 0.2700(3) 0.03287(10) 0.0275(11) Uani 1.000000 .
C12 C -0.3140(3) 0.2252(3) -0.01705(10) 0.0257(10) Uani 1.000000 .
C13 C -0.1479(4) 0.3952(4) -0.04116(12) 0.0335(12) Uani 1.000000 .
H13 H -0.162(3) 0.429(3) -0.0200(11) 0.034(13) Uiso 1.000000 .
C14 C -0.4225(4) 0.4245(5) -0.09645(14) 0.0494(15) Uani 1.000000 .
H14 H -0.437(4) 0.466(4) -0.1134(13) 0.053(16) Uiso 1.000000 .
C15 C -0.0895(4) 0.2570(4) -0.07392(12) 0.0425(14) Uani 1.000000 .
H15 H -0.070(4) 0.196(4) -0.0745(11) 0.035(14) Uiso 1.000000 .
C16 C 0.1818(5) 0.3822(5) 0.04461(14) 0.0466(15) Uani 1.000000 .
H16 H 0.242(5) 0.413(5) 0.0512(14) 0.064(18) Uiso 1.000000 .
C17 C -0.4636(4) 0.2745(4) 0.03766(13) 0.0392(13) Uani 1.000000 .
H17 H -0.482(3) 0.256(4) 0.0142(12) 0.039(13) Uiso 1.000000 .
C18 C -0.3412(4) 0.1720(4) -0.09227(11) 0.0335(12) Uani 1.000000 .
H18 H -0.344(4) 0.150(4) -0.1224(12) 0.062(17) Uiso 1.000000 .
C19 C -0.3104(4) 0.1062(4) -0.06677(11) 0.0302(11) Uani 1.000000 .
H19 H -0.302(3) 0.042(4) -0.0736(10) 0.029(13) Uiso 1.000000 .
C20 C -0.2477(4) 0.3187(4) 0.09484(11) 0.0416(13) Uani 1.000000 .
H20 H -0.224(5) 0.344(5) 0.1212(16) 0.10(2) Uiso 1.000000 .
C21 C -0.2197(4) -0.1301(4) -0.03759(12) 0.0392(13) Uani 1.000000 .
H21 H -0.158(3) -0.112(3) -0.0425(10) 0.026(12) Uiso 1.000000 .
C22 C -0.3771(4) -0.1136(4) -0.01397(16) 0.0461(14) Uani 1.000000 .
H22 H -0.425(4) -0.079(4) -0.0014(14) 0.063(18) Uiso 1.000000 .
C23 C -0.1749(4) 0.2988(4) 0.07032(11) 0.0367(13) Uani 1.000000 .
H23 H -0.106(4) 0.296(4) 0.0777(12) 0.047(15) Uiso 1.000000 .
C24 C 0.0144(5) 0.3934(4) 0.03033(14) 0.0478(15) Uani 1.000000 .
H24 H -0.053(4) 0.439(4) 0.0280(12) 0.055(16) Uiso 1.000000 .
C25 C -0.4077(4) 0.0568(4) 0.04966(14) 0.0412(13) Uani 1.000000 .
H25 H -0.453(4) 0.066(4) 0.0280(14) 0.063(18) Uiso 1.000000 .
C26 C -0.2547(5) 0.0405(4) 0.07877(12) 0.0398(13) Uani 1.000000 .
H26 H -0.192(4) 0.032(4) 0.0779(10) 0.029(13) Uiso 1.000000 .
C27 C 0.1778(5) 0.2880(5) 0.03777(18) 0.070(2) Uani 1.000000 .
C28 C -0.1379(4) 0.3976(4) -0.10795(13) 0.0442(14) Uani 1.000000 .
H28 H -0.151(3) 0.436(3) -0.1336(11) 0.038(13) Uiso 1.000000 .
C29 C -0.1599(4) 0.4429(4) -0.07450(13) 0.0386(13) Uani 1.000000 .
H29 H -0.186(3) 0.499(3) -0.0751(10) 0.022(12) Uiso 1.000000 .
C30 C -0.4506(5) 0.0607(4) 0.08470(16) 0.0478(15) Uani 1.000000 .
H30 H -0.515(4) 0.061(4) 0.0875(13) 0.047(16) Uiso 1.000000 .
C31 C 0.0104(3) 0.2961(3) 0.02254(10) 0.0296(11) Uani 1.000000 .
C32 C -0.5351(4) 0.2987(4) 0.06228(14) 0.0474(15) Uani 1.000000 .
H32 H -0.605(4) 0.287(4) 0.0562(12) 0.052(16) Uiso 1.000000 .
C33 C -0.1024(5) 0.3063(5) -0.10759(13) 0.0516(16) Uani 1.000000 .
H33 H -0.088(5) 0.276(5) -0.1326(16) 0.09(2) Uiso 1.000000 .
C34 C -0.5109(5) 0.3311(4) 0.09848(14) 0.0508(16) Uani 1.000000 .
H34 H -0.569(4) 0.345(4) 0.1152(13) 0.066(17) Uiso 1.000000 .
C35 C -0.4133(4) 0.4517(5) -0.05850(15) 0.0471(15) Uani 1.000000 .
H35 H -0.424(5) 0.507(4) -0.0523(14) 0.06(2) Uiso 1.000000 .
C36 C -0.3088(4) 0.0454(3) 0.04617(11) 0.0313(11) Uani 1.000000 .
C37 C 0.1019(5) 0.4353(5) 0.04101(15) 0.0548(17) Uani 1.000000 .
H37 H 0.101(5) 0.505(5) 0.0478(15) 0.08(2) Uiso 1.000000 .
C38 C -0.3966(5) 0.0544(5) 0.11658(15) 0.0570(18) Uani 1.000000 .
H38 H -0.425(5) 0.052(5) 0.1416(16) 0.08(2) Uiso 1.000000 .
C39 C -0.2873(4) -0.0757(3) -0.01831(11) 0.0305(11) Uani 1.000000 .
C40 C 0.0930(4) 0.2439(5) 0.02723(17) 0.0604(16) Uani 1.000000 .
C41 C -0.2981(5) 0.0450(5) 0.11376(13) 0.0554(17) Uani 1.000000 .
H41 H -0.250(5) 0.038(4) 0.1363(14) 0.065(17) Uiso 1.000000 .
C42 C -0.2434(4) -0.2191(4) -0.05218(11) 0.0394(13) Uani 1.000000 .
H42 H -0.198(3) -0.262(3) -0.0647(10) 0.028(12) Uiso 1.000000 .
C43 C -0.3324(5) -0.2552(4) -0.04779(13) 0.0460(14) Uani 1.000000 .
H43 H -0.359(5) -0.320(5) -0.0570(14) 0.08(2) Uiso 1.000000 .
C44 C -0.4017(5) -0.2018(5) -0.02856(16) 0.0549(17) Uani 1.000000 .
H44 H -0.466(6) -0.227(6) -0.0253(17) 0.10(3) Uiso 1.000000 .
H40 H 0.0920(4) 0.1764(5) 0.02319(17) 0.072(2) Uiso 1.000000 R
H27 H 0.2344(5) 0.2505(5) 0.04019(18) 0.084(2) Uiso 1.000000 R


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
Br1 Cu1 2.4920(8) 7 ?
Br1 Cu1 2.5025(8) . ?
Cu1 P2 2.2542(14) . ?
Cu1 P1 2.2614(14) . ?
P2 C9 1.830(5) . ?
P2 C36 1.811(4) . ?
P2 C39 1.831(5) . ?
P1 C5 1.825(4) . ?
P1 C11 1.839(5) . ?
P1 C31 1.819(5) . ?
C1 C4 1.404(7) . ?
C1 C8 1.424(6) . ?
C1 C12 1.439(6) . ?
C2 C6 1.429(6) . ?
C2 C10 1.424(6) . ?
C2 C17 1.402(7) . ?
C3 C8 1.422(7) . ?
C3 C14 1.347(8) . ?
C4 C35 1.368(7) . ?
C5 C13 1.386(7) . ?
C5 C15 1.395(6) . ?
C6 C7 1.405(7) . ?
C6 C20 1.387(7) . ?
C7 C34 1.331(8) . ?
C8 C18 1.398(7) . ?
C9 C12 1.389(6) . ?
C9 C19 1.432(5) . ?
C10 C11 1.371(6) . ?
C10 C12 1.520(5) . ?
C11 C23 1.430(5) . ?
C13 C29 1.375(6) . ?
C14 C35 1.415(8) . ?
C15 C33 1.398(7) . ?
C16 C27 1.334(9) . ?
C16 C37 1.340(9) . ?
C17 C32 1.370(7) . ?
C18 C19 1.361(7) . ?
C20 C23 1.368(7) . ?
C21 C39 1.390(7) . ?
C21 C42 1.384(7) . ?
C22 C39 1.364(7) . ?
C22 C44 1.377(8) . ?
C24 C31 1.382(7) . ?
C24 C37 1.404(8) . ?
C25 C30 1.389(7) . ?
C25 C36 1.390(7) . ?
C26 C36 1.390(7) . ?
C26 C41 1.391(7) . ?
C27 C40 1.381(8) . ?
C28 C29 1.387(7) . ?
C28 C33 1.362(8) . ?
C30 C38 1.368(9) . ?
C31 C40 1.369(7) . ?
C32 C34 1.413(8) . ?
C38 C41 1.381(9) . ?
C42 C43 1.345(8) . ?
C43 C44 1.398(8) . ?

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
P2 Cu1 Br1 115.91(4) . . ?
P2 Cu1 Br1 115.41(4) . 7 ?
P1 Cu1 Br1 112.68(4) . . ?
P1 Cu1 Br1 113.39(4) . 7 ?
P1 Cu1 P2 100.23(5) . . ?
C9 P2 Cu1 103.78(15) . . ?
C36 P2 Cu1 117.81(16) . . ?
C36 P2 C9 106.2(2) . . ?
C39 P2 Cu1 119.07(17) . . ?
C39 P2 C9 104.5(2) . . ?
C39 P2 C36 104.1(2) . . ?
C5 P1 Cu1 118.99(16) . . ?
C11 P1 Cu1 107.90(15) . . ?
C11 P1 C5 104.2(2) . . ?
C31 P1 Cu1 116.38(16) . . ?
C31 P1 C5 102.2(2) . . ?
C31 P1 C11 105.8(2) . . ?
C8 C1 C4 118.6(4) . . ?
C12 C1 C4 122.7(4) . . ?
C12 C1 C8 118.8(4) . . ?
C10 C2 C6 119.2(5) . . ?
C17 C2 C6 117.7(4) . . ?
C17 C2 C10 123.0(4) . . ?
C14 C3 C8 121.4(5) . . ?
C35 C4 C1 121.3(5) . . ?
C13 C5 P1 122.9(3) . . ?
C15 C5 P1 118.2(4) . . ?
C15 C5 C13 118.8(4) . . ?
C7 C6 C2 118.8(5) . . ?
C20 C6 C2 118.7(4) . . ?
C20 C6 C7 122.5(4) . . ?
C34 C7 C6 122.1(5) . . ?
C3 C8 C1 118.5(5) . . ?
C18 C8 C1 120.0(4) . . ?
C18 C8 C3 121.5(4) . . ?
C12 C9 P2 123.8(3) . . ?
C19 C9 P2 116.3(4) . . ?
C19 C9 C12 118.9(4) . . ?
C11 C10 C2 120.6(4) . . ?
C12 C10 C2 119.4(4) . . ?
C12 C10 C11 120.0(4) . . ?
C10 C11 P1 123.1(3) . . ?
C23 C11 P1 117.3(4) . . ?
C23 C11 C10 119.2(4) . . ?
C9 C12 C1 119.8(4) . . ?
C10 C12 C1 118.5(4) . . ?
C10 C12 C9 121.8(4) . . ?
C29 C13 C5 120.9(5) . . ?
C35 C14 C3 120.0(5) . . ?
C33 C15 C5 119.6(5) . . ?
C37 C16 C27 119.2(6) . . ?
C32 C17 C2 121.6(5) . . ?
C19 C18 C8 120.6(4) . . ?
C18 C19 C9 121.5(5) . . ?
C23 C20 C6 121.8(4) . . ?
C42 C21 C39 120.8(5) . . ?
C44 C22 C39 121.9(6) . . ?
C20 C23 C11 120.3(5) . . ?
C37 C24 C31 119.8(6) . . ?
C36 C25 C30 120.7(5) . . ?
C41 C26 C36 121.2(6) . . ?
C40 C27 C16 121.5(7) . . ?
C33 C28 C29 119.7(5) . . ?
C28 C29 C13 120.1(5) . . ?
C38 C30 C25 121.0(6) . . ?
C24 C31 P1 124.3(4) . . ?
C40 C31 P1 118.1(4) . . ?
C40 C31 C24 117.4(5) . . ?
C34 C32 C17 119.6(6) . . ?
C28 C33 C15 120.8(5) . . ?
C32 C34 C7 120.1(5) . . ?
C14 C35 C4 120.1(6) . . ?
C25 C36 P2 124.1(4) . . ?
C26 C36 P2 118.1(4) . . ?
C26 C36 C25 117.8(4) . . ?
C24 C37 C16 121.1(6) . . ?
C41 C38 C30 119.3(5) . . ?
C21 C39 P2 117.1(4) . . ?
C22 C39 P2 125.0(4) . . ?
C22 C39 C21 117.7(5) . . ?
C31 C40 C27 120.9(6) . . ?
C38 C41 C26 120.0(6) . . ?
C43 C42 C21 120.7(6) . . ?
C44 C43 C42 119.5(6) . . ?
C43 C44 C22 119.3(6) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20161011_zyx_cbpnhc_0m
_audit_block_doi                 10.5517/ccdc.csd.cc27fvn6
_database_code_depnum_ccdc_archive 'CCDC 2068898'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202110251 2021
loop_
_audit_author_name
_audit_author_address
'Huabo Han'
;Shangqiu Normal  University
China
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.07(C88 H64 Cu2 I2 P4)'
_chemical_formula_sum            'C6.069 H4.414 Cu0.138 I0.138 P0.276'
_chemical_formula_weight         112.16
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
I -0.47420 1.81190 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cu 0.32010 1.26510 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           ' P 4nw 2abw'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x+1/2,z+3/4
3 y+1/2,-x+1/2,z+1/4
4 x+1/2,-y+1/2,-z+1/4
5 -x+1/2,y+1/2,-z+3/4
6 -x,-y,z+1/2
7 y,x,-z
8 -y,-x,-z+1/2

_symmetry_Int_Tables_number      96
_cell_length_a                   14.072(2)
_cell_length_b                   14.072(2)
_cell_length_c                   36.532(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7234(3)
_cell_formula_units_Z            58
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.7088.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4931
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3265.2618
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            65499
_diffrn_reflns_theta_full        27.4095
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.83
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              47
_reflns_limit_l_min              -46
_reflns_number_gt                6914
_reflns_number_total             8228
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.4977
_refine_diff_density_min         -0.6591
_refine_diff_density_rms         0.0845
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.011(16)
_refine_ls_d_res_high            0.7719
_refine_ls_d_res_low             11.1475
_refine_ls_goodness_of_fit_ref   1.0672
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.0671
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+2.8458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0723
_olex2_refinement_description    
;
1. Restrained distances
 C44-H44
 0.9 with sigma of 0.01
2. Rigid bond restraints
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Cu1, P2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I -0.006861(17) 0.993203(16) 1.056350(5) 0.04434(7) Uani 1.000000 . .
Cu1 Cu 0.09850(2) 0.93316(2) 1.000485(12) 0.03414(9) Uani 1.000000 . U
P2 P 0.11114(5) 0.77120(5) 0.99817(2) 0.02997(16) Uani 1.000000 . U
P3 P 0.25601(5) 0.97090(5) 1.00062(2) 0.03078(16) Uani 1.000000 . .
C1 C 0.1918(3) 0.7240(3) 0.93023(10) 0.0460(9) Uani 1.000000 . .
H1 H 0.129(3) 0.722(2) 0.9251(9) 0.032(10) Uiso 1.000000 . .
C2 C 0.1344(2) 0.7022(2) 1.03986(9) 0.0335(7) Uani 1.000000 . .
C3 C 0.3807(3) 0.7364(2) 0.95280(9) 0.0362(8) Uani 1.000000 . .
C4 C 0.2116(2) 0.7451(2) 0.96757(8) 0.0320(7) Uani 1.000000 . .
C5 C 0.2937(2) 1.0832(2) 1.02191(9) 0.0357(8) Uani 1.000000 . .
C6 C 0.3212(3) 0.9697(2) 0.95727(9) 0.0358(8) Uani 1.000000 . .
C7 C 0.1657(3) 0.6090(3) 1.03891(11) 0.0453(9) Uani 1.000000 . .
H7 H 0.175(3) 0.584(3) 1.0157(10) 0.053(12) Uiso 1.000000 . .
C8 C 0.2467(3) 1.2285(3) 1.05221(11) 0.0533(10) Uani 1.000000 . .
H8 H 0.207(3) 1.262(3) 1.0622(9) 0.040(11) Uiso 1.000000 . .
C9 C 0.3116(2) 0.8786(2) 1.02904(8) 0.0299(7) Uani 1.000000 . .
C10 C 0.2626(3) 0.7076(3) 0.90618(10) 0.0566(11) Uani 1.000000 . .
H10 H 0.245(3) 0.688(3) 0.8801(12) 0.079(14) Uiso 1.000000 . .
C11 C 0.3052(2) 0.7563(2) 0.97827(8) 0.0292(7) Uani 1.000000 . .
C12 C 0.3369(3) 1.2613(3) 1.05139(11) 0.0577(11) Uani 1.000000 . .
H12 H 0.354(3) 1.325(3) 1.0616(11) 0.080(13) Uiso 1.000000 . .
C13 C 0.4636(4) 0.9614(3) 0.92124(15) 0.0639(13) Uani 1.000000 . .
H13 H 0.524(3) 0.951(3) 0.9193(12) 0.062(14) Uiso 1.000000 . .
C14 C 0.3574(3) 0.8341(3) 1.09058(9) 0.0451(9) Uani 1.000000 . .
H14 H 0.369(3) 0.848(3) 1.1170(9) 0.045(10) Uiso 1.000000 . .
C15 C 0.4192(3) 0.9610(3) 0.95499(12) 0.0488(10) Uani 1.000000 . .
H15 H 0.455(3) 0.953(2) 0.9742(9) 0.034(10) Uiso 1.000000 . .
C16 C 0.3693(2) 0.7174(3) 1.04147(9) 0.0373(8) Uani 1.000000 . .
C17 C 0.3248(3) 0.8991(3) 1.06663(9) 0.0379(8) Uani 1.000000 . .
H17 H 0.308(2) 0.960(2) 1.0750(8) 0.027(9) Uiso 1.000000 . .
C18 C 0.3289(2) 0.7871(2) 1.01674(8) 0.0308(7) Uani 1.000000 . .
C19 C 0.1192(3) 0.7448(3) 1.07325(10) 0.0480(10) Uani 1.000000 . .
H19 H 0.100(3) 0.801(3) 1.0745(9) 0.041(11) Uiso 1.000000 . .
C20 C 0.2251(3) 1.1403(3) 1.03768(11) 0.0482(10) Uani 1.000000 . .
H20 H 0.173(2) 1.122(2) 1.0394(9) 0.034(10) Uiso 1.000000 . .
C21 C 0.3823(2) 0.7412(3) 1.07888(9) 0.0410(9) Uani 1.000000 . .
C22 C 0.3956(3) 0.6253(3) 1.03036(10) 0.0494(9) Uani 1.000000 . .
H22 H 0.383(2) 0.608(2) 1.0076(8) 0.028(8) Uiso 1.000000 . .
C23 C 0.4460(3) 0.5851(4) 1.09065(13) 0.0692(15) Uani 1.000000 . .
H23 H 0.474(3) 0.553(4) 1.1055(12) 0.080(15) Uiso 1.000000 . .
C24 C 0.1675(3) 0.6028(4) 1.10410(12) 0.0599(12) Uani 1.000000 . .
H24 H 0.175(3) 0.564(3) 1.1263(11) 0.058(12) Uiso 1.000000 . .
C25 C 0.4334(3) 0.5614(4) 1.05412(13) 0.0666(12) Uani 1.000000 . .
H25 H 0.448(3) 0.501(3) 1.0458(12) 0.073(15) Uiso 1.000000 . .
C26 C 0.2690(3) 0.9785(3) 0.92515(10) 0.0494(10) Uani 1.000000 . .
H26 H 0.202(3) 0.976(3) 0.9270(10) 0.051(11) Uiso 1.000000 . .
C27 C 0.3580(3) 0.7102(3) 0.91628(9) 0.0461(10) Uani 1.000000 . .
C28 C 0.4774(3) 0.7431(3) 0.96222(11) 0.0495(10) Uani 1.000000 . .
H28 H 0.490(2) 0.759(2) 0.9853(9) 0.033(9) Uiso 1.000000 . .
C29 C 0.5247(4) 0.6940(4) 0.90206(14) 0.0702(15) Uani 1.000000 . .
C30 C 0.5469(4) 0.7220(4) 0.93749(14) 0.0649(13) Uani 1.000000 . .
H30 H 0.604(4) 0.729(4) 0.9438(12) 0.078(17) Uiso 1.000000 . .
C31 C 0.1837(3) 0.5603(3) 1.07104(12) 0.0536(11) Uani 1.000000 . .
H31 H 0.198(3) 0.498(3) 1.0709(11) 0.062(13) Uiso 1.000000 . .
C32 C 0.4332(4) 0.6898(3) 0.89185(12) 0.0635(14) Uani 1.000000 . .
H32 H 0.415(2) 0.673(2) 0.8704(10) 0.038(10) Uiso 1.000000 . .
C33 C 0.4204(3) 0.6714(4) 1.10263(12) 0.0581(12) Uani 1.000000 . .
H33 H 0.430(3) 0.696(3) 1.1231(10) 0.045(12) Uiso 1.000000 . .
C34 C 0.3842(3) 1.1188(3) 1.02087(14) 0.0655(13) Uani 1.000000 . .
H34 H 0.434(3) 1.080(3) 1.0136(9) 0.047(11) Uiso 1.000000 . .
C35 C 0.0137(4) 0.6169(3) 0.96408(14) 0.0597(12) Uani 1.000000 . .
C36 C 0.4064(4) 1.2058(4) 1.03625(17) 0.0812(17) Uani 1.000000 . .
H36 H 0.461(3) 1.224(3) 1.0316(12) 0.070(15) Uiso 1.000000 . .
C37 C 0.0106(3) 0.7063(2) 0.97884(9) 0.0370(8) Uani 1.000000 . .
C38 C 0.1358(4) 0.6939(4) 1.10522(11) 0.0628(12) Uani 1.000000 . .
H38 H 0.124(3) 0.722(3) 1.1264(10) 0.054(12) Uiso 1.000000 . .
C39 C 0.3159(5) 0.9785(4) 0.89154(11) 0.0725(15) Uani 1.000000 . .
H39 H 0.269(4) 0.981(3) 0.8715(13) 0.088(16) Uiso 1.000000 . .
C40 C 0.4127(4) 0.9701(4) 0.88978(13) 0.0715(15) Uani 1.000000 . .
H40 H 0.439(4) 0.972(3) 0.8660(13) 0.083(16) Uiso 1.000000 . .
C41 C -0.0679(4) 0.5709(4) 0.95190(14) 0.0709(15) Uani 1.000000 . .
C42 C -0.1535(4) 0.6155(4) 0.95459(13) 0.0691(15) Uani 1.000000 . .
C43 C -0.1578(4) 0.7032(5) 0.96815(18) 0.0913(19) Uani 1.000000 . .
C44 C -0.0767(3) 0.7499(4) 0.98033(15) 0.0711(13) Uani 1.000000 D .
H44 H -0.082(3) 0.8090(12) 0.9890(10) 0.065(13) Uiso 1.000000 D .
H35 H 0.065(3) 0.592(3) 0.9597(11) 0.045(13) Uiso 1.000000 . .
H43 H -0.210(3) 0.734(3) 0.9725(11) 0.066(14) Uiso 1.000000 . .
H41 H -0.069(4) 0.502(4) 0.9433(13) 0.095(17) Uiso 1.000000 . .
H42 H -0.203(5) 0.583(5) 0.9462(16) 0.13(2) Uiso 1.000000 . .
H29 H 0.573(3) 0.680(3) 0.8877(11) 0.058(12) Uiso 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6603(7) . ?
I1 Cu1 2.6869(7) 7_467 ?
Cu1 P2 2.2875(9) . ?
Cu1 P3 2.2792(9) . ?
P2 C2 1.836(3) . ?
P2 C4 1.839(3) . ?
P2 C37 1.826(3) . ?
P3 C5 1.839(3) . ?
P3 C6 1.831(3) . ?
P3 C9 1.838(3) . ?
C1 C4 1.424(5) . ?
C1 C10 1.348(6) . ?
C2 C7 1.383(5) . ?
C2 C19 1.376(5) . ?
C3 C11 1.439(4) . ?
C3 C27 1.420(5) . ?
C3 C28 1.408(5) . ?
C4 C11 1.383(4) . ?
C5 C20 1.381(5) . ?
C5 C34 1.370(5) . ?
C6 C15 1.387(5) . ?
C6 C26 1.390(5) . ?
C7 C31 1.383(5) . ?
C8 C12 1.351(6) . ?
C8 C20 1.384(5) . ?
C9 C17 1.416(4) . ?
C9 C18 1.385(5) . ?
C10 C27 1.393(6) . ?
C11 C18 1.508(4) . ?
C12 C36 1.368(7) . ?
C13 C15 1.382(6) . ?
C13 C40 1.360(8) . ?
C14 C17 1.347(5) . ?
C14 C21 1.419(6) . ?
C16 C18 1.449(4) . ?
C16 C21 1.419(5) . ?
C16 C22 1.408(5) . ?
C19 C38 1.389(5) . ?
C21 C33 1.416(5) . ?
C22 C25 1.358(5) . ?
C23 C25 1.387(7) . ?
C23 C33 1.340(7) . ?
C24 C31 1.367(6) . ?
C24 C38 1.358(6) . ?
C26 C39 1.394(6) . ?
C27 C32 1.413(6) . ?
C28 C30 1.364(6) . ?
C29 C30 1.389(7) . ?
C29 C32 1.342(7) . ?
C34 C36 1.383(6) . ?
C35 C37 1.370(6) . ?
C35 C41 1.391(6) . ?
C37 C44 1.374(6) . ?
C39 C40 1.368(7) . ?
C41 C42 1.362(8) . ?
C42 C43 1.332(8) . ?
C43 C44 1.390(6) . ?

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
P2 Cu1 I1 112.84(3) . . ?
P2 Cu1 I1 109.10(3) . 7_467 ?
P3 Cu1 I1 117.79(3) . . ?
P3 Cu1 I1 117.70(3) . 7_467 ?
P3 Cu1 P2 99.01(3) . . ?
C2 P2 Cu1 120.69(12) . . ?
C4 P2 Cu1 106.32(11) . . ?
C4 P2 C2 105.17(15) . . ?
C37 P2 Cu1 116.88(12) . . ?
C37 P2 C2 101.20(15) . . ?
C37 P2 C4 105.13(15) . . ?
C5 P3 Cu1 118.78(12) . . ?
C6 P3 Cu1 118.92(12) . . ?
C6 P3 C5 103.25(15) . . ?
C9 P3 Cu1 104.49(10) . . ?
C9 P3 C5 104.24(15) . . ?
C9 P3 C6 105.60(15) . . ?
C10 C1 C4 121.0(4) . . ?
C7 C2 P2 122.5(3) . . ?
C19 C2 P2 118.5(3) . . ?
C19 C2 C7 119.0(3) . . ?
C27 C3 C11 119.5(3) . . ?
C28 C3 C11 122.9(3) . . ?
C28 C3 C27 117.6(3) . . ?
C1 C4 P2 118.3(3) . . ?
C11 C4 P2 122.5(2) . . ?
C11 C4 C1 118.7(3) . . ?
C20 C5 P3 118.4(3) . . ?
C34 C5 P3 124.8(3) . . ?
C34 C5 C20 116.6(3) . . ?
C15 C6 P3 123.5(3) . . ?
C26 C6 P3 117.7(3) . . ?
C26 C6 C15 118.9(4) . . ?
C31 C7 C2 120.5(4) . . ?
C20 C8 C12 120.3(4) . . ?
C17 C9 P3 117.3(3) . . ?
C18 C9 P3 123.3(2) . . ?
C18 C9 C17 118.8(3) . . ?
C27 C10 C1 122.4(3) . . ?
C4 C11 C3 119.9(3) . . ?
C18 C11 C3 119.7(3) . . ?
C18 C11 C4 120.4(3) . . ?
C36 C12 C8 119.0(4) . . ?
C40 C13 C15 121.1(5) . . ?
C21 C14 C17 121.0(3) . . ?
C13 C15 C6 120.1(5) . . ?
C21 C16 C18 119.5(3) . . ?
C22 C16 C18 123.1(3) . . ?
C22 C16 C21 117.4(3) . . ?
C14 C17 C9 122.4(4) . . ?
C11 C18 C9 122.0(3) . . ?
C16 C18 C9 119.7(3) . . ?
C16 C18 C11 118.3(3) . . ?
C38 C19 C2 119.7(4) . . ?
C8 C20 C5 121.9(4) . . ?
C16 C21 C14 118.4(3) . . ?
C33 C21 C14 123.2(4) . . ?
C33 C21 C16 118.4(4) . . ?
C25 C22 C16 121.9(4) . . ?
C33 C23 C25 119.8(4) . . ?
C38 C24 C31 119.6(4) . . ?
C23 C25 C22 120.4(5) . . ?
C39 C26 C6 119.6(5) . . ?
C10 C27 C3 118.2(3) . . ?
C32 C27 C3 118.5(4) . . ?
C32 C27 C10 123.3(4) . . ?
C30 C28 C3 121.1(4) . . ?
C32 C29 C30 119.2(4) . . ?
C29 C30 C28 121.2(5) . . ?
C24 C31 C7 120.1(4) . . ?
C29 C32 C27 122.3(4) . . ?
C23 C33 C21 122.0(4) . . ?
C36 C34 C5 121.5(4) . . ?
C41 C35 C37 121.8(5) . . ?
C34 C36 C12 120.6(5) . . ?
C35 C37 P2 125.9(3) . . ?
C44 C37 P2 117.0(3) . . ?
C44 C37 C35 117.1(4) . . ?
C24 C38 C19 121.1(4) . . ?
C40 C39 C26 120.8(5) . . ?
C39 C40 C13 119.5(4) . . ?
C42 C41 C35 119.5(5) . . ?
C43 C42 C41 119.6(5) . . ?
C44 C43 C42 121.3(6) . . ?
C43 C44 C37 120.7(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C44 H44 1 0.9000 0.0100 0.0077

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Cu1 P2 0.0100 0.0305 0.0048

