# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_230521ph3_0m
_database_code_depnum_ccdc_archive 'CCDC 2301175'
loop_
_audit_author_name
_audit_author_address
penghui
;guangxi university
China
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Zn, 2(C20 H20 P)'
_chemical_formula_sum            'C40 H40 Cl4 P2 Zn'
_chemical_formula_weight         789.83
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.180(2)
_cell_length_b                   20.741(3)
_cell_length_c                   16.353(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.644(3)
_cell_angle_gamma                90
_cell_volume                     3865.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.209
_cell_measurement_theta_min      2.373
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8149.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11518
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                5876
_reflns_number_total             7788
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.966
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C)
;
_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
Zn1 Zn 0.44695(4) 0.11908(3) 0.75433(3) 0.04010(16) Uani 1 1 d . . . . .
Cl1 Cl 0.32637(12) 0.03180(6) 0.73892(9) 0.0536(4) Uani 1 1 d . . . . .
Cl2 Cl 0.51814(18) 0.11698(9) 0.64377(13) 0.0884(6) Uani 1 1 d . . . . .
Cl3 Cl 0.59687(19) 0.11064(11) 0.88338(12) 0.1154(9) Uani 1 1 d . . . . .
Cl4 Cl 0.34196(14) 0.21089(8) 0.74412(13) 0.0813(6) Uani 1 1 d . . . . .
P1 P 0.55701(11) 0.14330(6) 0.37320(9) 0.0360(3) Uani 1 1 d . . . . .
P2 P 0.58844(12) 0.47012(6) 0.46761(9) 0.0403(3) Uani 1 1 d . . . . .
C1 C 0.5288(4) 0.4322(2) 0.3620(3) 0.0387(12) Uani 1 1 d . . . . .
C2 C 0.4347(6) 0.3726(3) 0.2010(4) 0.0631(18) Uani 1 1 d . . . . .
H2 H 0.403150 0.353327 0.146262 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6123(6) 0.0559(3) 0.1697(5) 0.0717(19) Uani 1 1 d . . . . .
H3 H 0.618937 0.013911 0.151954 0.086 Uiso 1 1 calc R U . . .
C4 C 0.6009(5) 0.4095(3) 0.3196(3) 0.0469(13) Uani 1 1 d . . . . .
H4 H 0.681783 0.414608 0.345149 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7240(6) 0.2522(3) 0.5841(4) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.719739 0.257508 0.639393 0.083 Uiso 1 1 calc R U . . .
C6 C 0.4101(4) 0.1719(2) 0.3445(3) 0.0373(12) Uani 1 1 d . . . . .
C7 C 0.5984(5) 0.0667(3) 0.2481(4) 0.0565(15) Uani 1 1 d . . . . .
H7 H 0.596722 0.031865 0.283530 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5726(5) 0.0692(3) 0.4346(3) 0.0473(13) Uani 1 1 d . . . . .
H8A H 0.539146 0.075328 0.479823 0.057 Uiso 1 1 calc R U . . .
H8B H 0.527905 0.035617 0.395796 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6164(5) 0.1068(4) 0.1174(4) 0.0684(19) Uani 1 1 d . . . . .
H9 H 0.626584 0.099283 0.064486 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5162(4) 0.4349(3) 0.5350(3) 0.0423(12) Uani 1 1 d . . . . .
C11 C 0.5904(5) 0.1806(3) 0.2215(3) 0.0481(13) Uani 1 1 d . . . . .
H11 H 0.582592 0.222718 0.238193 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6981(5) 0.0468(3) 0.4767(4) 0.0678(19) Uani 1 1 d . . . . .
H12A H 0.735798 0.047107 0.434181 0.102 Uiso 1 1 calc R U . . .
H12B H 0.699051 0.003866 0.498870 0.102 Uiso 1 1 calc R U . . .
H12C H 0.739029 0.075265 0.523965 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4975(6) 0.3689(3) 0.5319(4) 0.0613(17) Uani 1 1 d . . . . .
H13 H 0.522450 0.343686 0.494727 0.074 Uiso 1 1 calc R U . . .
C14 C 0.7376(4) 0.2363(3) 0.4203(4) 0.0542(16) Uani 1 1 d . . . . .
H14 H 0.743534 0.230830 0.365570 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2043(5) 0.1522(4) 0.2863(5) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.142391 0.123607 0.262184 0.091 Uiso 1 1 calc R U . . .
C16 C 0.5535(6) 0.3791(3) 0.2390(4) 0.0580(17) Uani 1 1 d . . . . .
H16 H 0.602461 0.363281 0.211028 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4256(6) 0.4418(4) 0.6431(4) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.402841 0.466264 0.682093 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5868(4) 0.1292(2) 0.2756(3) 0.0386(12) Uani 1 1 d . . . . .
C19 C 0.4430(6) 0.3402(4) 0.5825(5) 0.0730(19) Uani 1 1 d . . . . .
H19 H 0.431147 0.295791 0.579813 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3181(5) 0.1306(3) 0.3078(4) 0.0615(18) Uani 1 1 d . . . . .
H20 H 0.332359 0.087870 0.297246 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8109(5) 0.2795(3) 0.4802(5) 0.0691(19) Uani 1 1 d . . . . .
H21 H 0.864734 0.303926 0.464868 0.083 Uiso 1 1 calc R U . . .
C22 C 0.8240(5) 0.4909(3) 0.4783(4) 0.0698(19) Uani 1 1 d . . . . .
H22A H 0.779919 0.502476 0.418885 0.105 Uiso 1 1 calc R U . . .
H22B H 0.888176 0.463512 0.479788 0.105 Uiso 1 1 calc R U . . .
H22C H 0.853844 0.529213 0.511681 0.105 Uiso 1 1 calc R U . . .
C23 C 0.5658(5) 0.5556(3) 0.4585(3) 0.0456(13) Uani 1 1 d . . . . .
C24 C 0.6552(4) 0.2012(2) 0.4436(3) 0.0395(12) Uani 1 1 d . . . . .
C25 C 0.6490(5) 0.2097(3) 0.5253(4) 0.0556(15) Uani 1 1 d . . . . .
H25 H 0.593948 0.186742 0.541144 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8041(6) 0.2862(3) 0.5610(5) 0.069(2) Uani 1 1 d . . . . .
H26 H 0.854697 0.314432 0.600956 0.083 Uiso 1 1 calc R U . . .
C27 C 0.2702(5) 0.2561(3) 0.3352(4) 0.0614(17) Uani 1 1 d . . . . .
H27 H 0.254032 0.298647 0.344975 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6281(7) 0.6616(3) 0.5147(5) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.679299 0.688229 0.556870 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6405(6) 0.5959(3) 0.5213(4) 0.0659(18) Uani 1 1 d . . . . .
H29 H 0.699984 0.578122 0.568578 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4633(6) 0.6488(3) 0.3826(4) 0.0662(19) Uani 1 1 d . . . . .
H30 H 0.402933 0.666587 0.335871 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3607(6) 0.3941(3) 0.2424(4) 0.0595(17) Uani 1 1 d . . . . .
H31 H 0.280055 0.388594 0.216269 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4070(5) 0.4240(3) 0.3229(4) 0.0522(15) Uani 1 1 d . . . . .
H32 H 0.357513 0.438624 0.351078 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5385(7) 0.6880(3) 0.4447(5) 0.0734(19) Uani 1 1 d . . . . .
H33 H 0.529346 0.732558 0.439907 0.088 Uiso 1 1 calc R U . . .
C34 C 0.4773(5) 0.5828(3) 0.3896(4) 0.0530(15) Uani 1 1 d . . . . .
H34 H 0.426219 0.556372 0.347263 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6055(5) 0.1687(4) 0.1429(4) 0.0671(18) Uani 1 1 d . . . . .
H35 H 0.608327 0.202948 0.107033 0.080 Uiso 1 1 calc R U . . .
C36 C 0.3850(5) 0.2361(3) 0.3569(4) 0.0570(16) Uani 1 1 d . . . . .
H36 H 0.445875 0.265485 0.379842 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1812(5) 0.2143(3) 0.2999(4) 0.0667(18) Uani 1 1 d . . . . .
H37 H 0.103976 0.228103 0.284939 0.080 Uiso 1 1 calc R U . . .
C38 C 0.7436(4) 0.4548(3) 0.5177(4) 0.0513(14) Uani 1 1 d . . . . .
H38A H 0.767563 0.466005 0.579081 0.062 Uiso 1 1 calc R U . . .
H38B H 0.756565 0.408907 0.514282 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4056(5) 0.3773(4) 0.6376(5) 0.074(2) Uani 1 1 d . . . . .
H39 H 0.366610 0.358149 0.671018 0.089 Uiso 1 1 calc R U . . .
C40 C 0.4791(5) 0.4716(3) 0.5916(4) 0.0621(17) Uani 1 1 d . . . . .
H40 H 0.490409 0.516005 0.594786 0.074 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
Zn1 Cl1 2.2883(14) . ?
Zn1 Cl2 2.2645(17) . ?
Zn1 Cl3 2.2585(17) . ?
Zn1 Cl4 2.2669(17) . ?
P1 C6 1.784(5) . ?
P1 C8 1.809(5) . ?
P1 C18 1.781(5) . ?
P1 C24 1.797(5) . ?
P2 C1 1.801(5) . ?
P2 C10 1.790(6) . ?
P2 C23 1.793(5) . ?
P2 C38 1.803(5) . ?
C1 C4 1.380(7) . ?
C1 C32 1.403(7) . ?
C2 H2 0.9300 . ?
C2 C16 1.365(8) . ?
C2 C31 1.378(9) . ?
C3 H3 0.9300 . ?
C3 C7 1.369(8) . ?
C3 C9 1.371(9) . ?
C4 H4 0.9300 . ?
C4 C16 1.391(7) . ?
C5 H5 0.9300 . ?
C5 C25 1.385(8) . ?
C5 C26 1.360(10) . ?
C6 C20 1.371(7) . ?
C6 C36 1.397(7) . ?
C7 H7 0.9300 . ?
C7 C18 1.396(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C12 1.511(7) . ?
C9 H9 0.9300 . ?
C9 C35 1.370(9) . ?
C10 C13 1.387(7) . ?
C10 C40 1.391(7) . ?
C11 H11 0.9300 . ?
C11 C18 1.396(7) . ?
C11 C35 1.383(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C19 1.367(9) . ?
C14 H14 0.9300 . ?
C14 C21 1.395(8) . ?
C14 C24 1.396(7) . ?
C15 H15 0.9300 . ?
C15 C20 1.379(8) . ?
C15 C37 1.353(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C39 1.357(9) . ?
C17 C40 1.379(9) . ?
C19 H19 0.9300 . ?
C19 C39 1.379(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C26 1.360(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C38 1.542(8) . ?
C23 C29 1.386(8) . ?
C23 C34 1.375(7) . ?
C24 C25 1.377(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C36 1.380(7) . ?
C27 C37 1.349(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(8) . ?
C28 C33 1.386(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C33 1.370(9) . ?
C30 C34 1.378(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
C40 H40 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
Cl2 Zn1 Cl1 107.96(7) . . ?
Cl2 Zn1 Cl4 108.80(8) . . ?
Cl3 Zn1 Cl1 108.52(7) . . ?
Cl3 Zn1 Cl2 109.48(9) . . ?
Cl3 Zn1 Cl4 112.53(9) . . ?
Cl4 Zn1 Cl1 109.45(6) . . ?
C6 P1 C8 109.1(2) . . ?
C6 P1 C24 109.0(2) . . ?
C18 P1 C6 108.7(2) . . ?
C18 P1 C8 110.1(3) . . ?
C18 P1 C24 112.6(2) . . ?
C24 P1 C8 107.3(2) . . ?
C1 P2 C38 111.3(3) . . ?
C10 P2 C1 107.0(2) . . ?
C10 P2 C23 111.1(3) . . ?
C10 P2 C38 108.2(3) . . ?
C23 P2 C1 110.7(2) . . ?
C23 P2 C38 108.5(3) . . ?
C4 C1 P2 121.2(4) . . ?
C4 C1 C32 119.2(5) . . ?
C32 C1 P2 119.6(4) . . ?
C16 C2 H2 119.5 . . ?
C16 C2 C31 121.0(6) . . ?
C31 C2 H2 119.5 . . ?
C7 C3 H3 119.9 . . ?
C7 C3 C9 120.1(7) . . ?
C9 C3 H3 119.9 . . ?
C1 C4 H4 119.8 . . ?
C1 C4 C16 120.4(5) . . ?
C16 C4 H4 119.8 . . ?
C25 C5 H5 120.0 . . ?
C26 C5 H5 120.0 . . ?
C26 C5 C25 120.0(7) . . ?
C20 C6 P1 119.7(4) . . ?
C20 C6 C36 118.3(5) . . ?
C36 C6 P1 122.0(4) . . ?
C3 C7 H7 119.6 . . ?
C3 C7 C18 120.9(6) . . ?
C18 C7 H7 119.6 . . ?
P1 C8 H8A 108.8 . . ?
P1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C12 C8 P1 113.9(4) . . ?
C12 C8 H8A 108.8 . . ?
C12 C8 H8B 108.8 . . ?
C3 C9 H9 119.9 . . ?
C35 C9 C3 120.2(6) . . ?
C35 C9 H9 119.9 . . ?
C13 C10 P2 119.4(4) . . ?
C13 C10 C40 118.5(5) . . ?
C40 C10 P2 122.2(5) . . ?
C18 C11 H11 120.1 . . ?
C35 C11 H11 120.1 . . ?
C35 C11 C18 119.8(6) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13 119.4 . . ?
C19 C13 C10 121.1(6) . . ?
C19 C13 H13 119.4 . . ?
C21 C14 H14 120.4 . . ?
C21 C14 C24 119.1(6) . . ?
C24 C14 H14 120.4 . . ?
C20 C15 H15 119.5 . . ?
C37 C15 H15 119.5 . . ?
C37 C15 C20 121.0(6) . . ?
C2 C16 C4 119.7(6) . . ?
C2 C16 H16 120.1 . . ?
C4 C16 H16 120.1 . . ?
C39 C17 H17 119.6 . . ?
C39 C17 C40 120.9(7) . . ?
C40 C17 H17 119.6 . . ?
C7 C18 P1 121.1(4) . . ?
C11 C18 P1 120.3(4) . . ?
C11 C18 C7 118.4(5) . . ?
C13 C19 H19 120.2 . . ?
C13 C19 C39 119.7(7) . . ?
C39 C19 H19 120.2 . . ?
C6 C20 C15 120.1(6) . . ?
C6 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C14 C21 H21 119.8 . . ?
C26 C21 C14 120.3(7) . . ?
C26 C21 H21 119.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C22 H22A 109.5 . . ?
C38 C22 H22B 109.5 . . ?
C38 C22 H22C 109.5 . . ?
C29 C23 P2 119.6(4) . . ?
C34 C23 P2 121.8(4) . . ?
C34 C23 C29 118.6(5) . . ?
C14 C24 P1 123.6(4) . . ?
C25 C24 P1 117.1(4) . . ?
C25 C24 C14 119.3(5) . . ?
C5 C25 H25 119.8 . . ?
C24 C25 C5 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C5 C26 H26 119.6 . . ?
C21 C26 C5 120.8(6) . . ?
C21 C26 H26 119.6 . . ?
C36 C27 H27 119.8 . . ?
C37 C27 H27 119.8 . . ?
C37 C27 C36 120.4(6) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C33 119.4(6) . . ?
C33 C28 H28 120.3 . . ?
C23 C29 H29 119.5 . . ?
C28 C29 C23 121.1(6) . . ?
C28 C29 H29 119.5 . . ?
C33 C30 H30 120.1 . . ?
C33 C30 C34 119.8(6) . . ?
C34 C30 H30 120.1 . . ?
C2 C31 H31 120.2 . . ?
C2 C31 C32 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C1 C32 H32 120.0 . . ?
C31 C32 C1 120.0(6) . . ?
C31 C32 H32 120.0 . . ?
C28 C33 H33 119.9 . . ?
C30 C33 C28 120.2(6) . . ?
C30 C33 H33 119.9 . . ?
C23 C34 C30 120.9(6) . . ?
C23 C34 H34 119.5 . . ?
C30 C34 H34 119.5 . . ?
C9 C35 C11 120.6(6) . . ?
C9 C35 H35 119.7 . . ?
C11 C35 H35 119.7 . . ?
C6 C36 H36 119.9 . . ?
C27 C36 C6 120.2(5) . . ?
C27 C36 H36 119.9 . . ?
C15 C37 H37 120.0 . . ?
C27 C37 C15 120.1(6) . . ?
C27 C37 H37 120.0 . . ?
P2 C38 H38A 108.2 . . ?
P2 C38 H38B 108.2 . . ?
C22 C38 P2 116.3(4) . . ?
C22 C38 H38A 108.2 . . ?
C22 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C17 C39 C19 120.1(6) . . ?
C17 C39 H39 120.0 . . ?
C19 C39 H39 120.0 . . ?
C10 C40 H40 120.1 . . ?
C17 C40 C10 119.7(6) . . ?
C17 C40 H40 120.1 . . ?

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
P1 C6 C20 C15 179.3(5) . . . . ?
P1 C6 C36 C27 -178.9(5) . . . . ?
P1 C24 C25 C5 178.2(5) . . . . ?
P2 C1 C4 C16 178.5(4) . . . . ?
P2 C1 C32 C31 -179.1(4) . . . . ?
P2 C10 C13 C19 179.8(5) . . . . ?
P2 C10 C40 C17 -179.0(5) . . . . ?
P2 C23 C29 C28 177.8(5) . . . . ?
P2 C23 C34 C30 -178.3(5) . . . . ?
C1 P2 C10 C13 42.4(5) . . . . ?
C1 P2 C10 C40 -138.4(4) . . . . ?
C1 P2 C23 C29 -154.8(5) . . . . ?
C1 P2 C23 C34 23.9(6) . . . . ?
C1 P2 C38 C22 72.7(5) . . . . ?
C1 C4 C16 C2 1.0(9) . . . . ?
C2 C31 C32 C1 0.0(9) . . . . ?
C3 C7 C18 P1 174.9(5) . . . . ?
C3 C7 C18 C11 -0.4(8) . . . . ?
C3 C9 C35 C11 0.0(10) . . . . ?
C4 C1 C32 C31 -0.8(8) . . . . ?
C6 P1 C8 C12 -169.3(4) . . . . ?
C6 P1 C18 C7 -109.1(4) . . . . ?
C6 P1 C18 C11 66.2(5) . . . . ?
C6 P1 C24 C14 -114.4(4) . . . . ?
C6 P1 C24 C25 67.0(5) . . . . ?
C7 C3 C9 C35 -0.6(10) . . . . ?
C8 P1 C6 C20 -48.7(5) . . . . ?
C8 P1 C6 C36 132.5(5) . . . . ?
C8 P1 C18 C7 10.5(5) . . . . ?
C8 P1 C18 C11 -174.3(4) . . . . ?
C8 P1 C24 C14 127.5(5) . . . . ?
C8 P1 C24 C25 -51.1(5) . . . . ?
C9 C3 C7 C18 0.8(10) . . . . ?
C10 P2 C1 C4 -132.9(4) . . . . ?
C10 P2 C1 C32 45.4(5) . . . . ?
C10 P2 C23 C29 86.4(5) . . . . ?
C10 P2 C23 C34 -94.9(5) . . . . ?
C10 P2 C38 C22 -170.0(4) . . . . ?
C10 C13 C19 C39 0.1(10) . . . . ?
C13 C10 C40 C17 0.2(8) . . . . ?
C13 C19 C39 C17 -1.7(10) . . . . ?
C14 C21 C26 C5 -1.6(10) . . . . ?
C14 C24 C25 C5 -0.4(8) . . . . ?
C16 C2 C31 C32 1.3(10) . . . . ?
C18 P1 C6 C20 71.4(5) . . . . ?
C18 P1 C6 C36 -107.4(5) . . . . ?
C18 P1 C8 C12 71.4(5) . . . . ?
C18 P1 C24 C14 6.3(5) . . . . ?
C18 P1 C24 C25 -172.3(4) . . . . ?
C18 C11 C35 C9 0.4(9) . . . . ?
C20 C6 C36 C27 2.2(9) . . . . ?
C20 C15 C37 C27 -0.2(11) . . . . ?
C21 C14 C24 P1 -179.2(4) . . . . ?
C21 C14 C24 C25 -0.6(8) . . . . ?
C23 P2 C1 C4 105.9(5) . . . . ?
C23 P2 C1 C32 -75.8(5) . . . . ?
C23 P2 C10 C13 163.4(4) . . . . ?
C23 P2 C10 C40 -17.4(5) . . . . ?
C23 P2 C38 C22 -49.3(5) . . . . ?
C24 P1 C6 C20 -165.5(5) . . . . ?
C24 P1 C6 C36 15.7(5) . . . . ?
C24 P1 C8 C12 -51.4(5) . . . . ?
C24 P1 C18 C7 130.1(4) . . . . ?
C24 P1 C18 C11 -54.7(5) . . . . ?
C24 C14 C21 C26 1.6(9) . . . . ?
C25 C5 C26 C21 0.6(10) . . . . ?
C26 C5 C25 C24 0.5(9) . . . . ?
C29 C23 C34 C30 0.4(9) . . . . ?
C29 C28 C33 C30 -0.1(11) . . . . ?
C31 C2 C16 C4 -1.8(10) . . . . ?
C32 C1 C4 C16 0.3(8) . . . . ?
C33 C28 C29 C23 0.8(10) . . . . ?
C33 C30 C34 C23 0.2(9) . . . . ?
C34 C23 C29 C28 -0.9(10) . . . . ?
C34 C30 C33 C28 -0.3(10) . . . . ?
C35 C11 C18 P1 -175.6(4) . . . . ?
C35 C11 C18 C7 -0.2(8) . . . . ?
C36 C6 C20 C15 -1.9(9) . . . . ?
C36 C27 C37 C15 0.6(10) . . . . ?
C37 C15 C20 C6 0.9(11) . . . . ?
C37 C27 C36 C6 -1.6(9) . . . . ?
C38 P2 C1 C4 -14.8(5) . . . . ?
C38 P2 C1 C32 163.4(4) . . . . ?
C38 P2 C10 C13 -77.6(5) . . . . ?
C38 P2 C10 C40 101.6(5) . . . . ?
C38 P2 C23 C29 -32.5(6) . . . . ?
C38 P2 C23 C34 146.2(5) . . . . ?
C39 C17 C40 C10 -1.8(9) . . . . ?
C40 C10 C13 C19 0.6(9) . . . . ?
C40 C17 C39 C19 2.5(10) . . . . ?

_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_230521hp2_0m
_database_code_depnum_ccdc_archive 'CCDC 2301178'
loop_
_audit_author_name
_audit_author_address
penghui
;guangxi university
China
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2024-02-15 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            'C40 H40 Cd Cl4 P2'
_chemical_formula_weight         836.86

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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   12.2339(14)
_cell_length_b                   21.044(2)
_cell_length_c                   16.5713(19)
_cell_angle_alpha                90
_cell_angle_beta                 112.272(2)
_cell_angle_gamma                90
_cell_volume                     3948.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.932
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11782
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_point_group_measured_fraction_full 0.742
_reflns_number_total             6450
_reflns_number_gt                5755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.435
_reflns_Friedel_fraction_max     0.428
_reflns_Friedel_fraction_full    0.485

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.7613P] 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 1610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6450
_refine_ls_number_parameters     426
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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
Cd1 Cd 1.26473(2) 0.63118(2) 0.95981(2) 0.04178(9) Uani 1 1 d . . . . .
Cl1 Cl 1.38026(12) 0.72322(6) 0.94358(8) 0.0551(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07230(15) 0.63541(9) 0.83990(13) 0.0934(6) Uani 1 1 d . . . . .
Cl3 Cl 1.2352(3) 0.64223(13) 1.09676(12) 0.1272(11) Uani 1 1 d . . . . .
Cl4 Cl 1.36353(16) 0.53260(7) 0.94656(13) 0.0875(5) Uani 1 1 d . . . . .
P1 P 0.77508(10) 0.60518(5) 0.57754(7) 0.0364(2) Uani 1 1 d . . . . .
C5 C 0.8158(8) 0.4955(3) 0.7859(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.874934 0.489169 0.840530 0.090 Uiso 1 1 calc R U . . .
C6 C 0.8214(4) 0.6780(2) 0.6391(3) 0.0492(11) Uani 1 1 d . . . . .
H6A H 0.899772 0.671964 0.683331 0.059 Uiso 1 1 calc R U . . .
H6B H 0.826402 0.711350 0.600183 0.059 Uiso 1 1 calc R U . . .
C7 C 1.0771(5) 0.5354(3) 0.5045(4) 0.0701(16) Uani 1 1 d . . . . .
H7 H 1.140009 0.522024 0.490224 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8930(4) 0.5762(2) 0.5480(3) 0.0402(9) Uani 1 1 d . . . . .
C9 C 0.4969(5) 0.5820(4) 0.3486(4) 0.0722(18) Uani 1 1 d . . . . .
H9 H 0.457122 0.548647 0.312703 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5174(6) 0.6937(4) 0.3789(5) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.491772 0.735106 0.363005 0.100 Uiso 1 1 calc R U . . .
C12 C 0.7452(5) 0.5469(2) 0.6471(3) 0.0426(10) Uani 1 1 d . . . . .
C13 C 0.6104(5) 0.6825(3) 0.4563(4) 0.0608(14) Uani 1 1 d . . . . .
H13 H 0.648345 0.716280 0.492167 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6400(5) 0.5142(3) 0.6237(4) 0.0576(13) Uani 1 1 d . . . . .
H14 H 0.579469 0.520720 0.569759 0.069 Uiso 1 1 calc R U . . .
C15 C 1.0423(7) 0.5967(3) 0.4920(5) 0.087(2) Uani 1 1 d . . . . .
H15 H 1.081571 0.624956 0.469221 0.105 Uiso 1 1 calc R U . . .
C17 C 0.4619(6) 0.6441(4) 0.3249(4) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.400348 0.652375 0.271995 0.093 Uiso 1 1 calc R U . . .
C23 C 1.0218(5) 0.4931(3) 0.5375(4) 0.0667(15) Uani 1 1 d . . . . .
H23 H 1.046246 0.450912 0.545788 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7388(7) 0.6997(3) 0.6831(5) 0.079(2) Uani 1 1 d . . . . .
H26A H 0.658682 0.698260 0.641847 0.119 Uiso 1 1 calc R U . . .
H26B H 0.758334 0.742407 0.703958 0.119 Uiso 1 1 calc R U . . .
H26C H 0.747430 0.672092 0.731247 0.119 Uiso 1 1 calc R U . . .
C27 C 0.9495(6) 0.6178(3) 0.5125(5) 0.0691(17) Uani 1 1 d . . . . .
H27 H 0.925067 0.659965 0.502422 0.083 Uiso 1 1 calc R U . . .
C28 C 0.8338(6) 0.5378(3) 0.7286(3) 0.0627(15) Uani 1 1 d . . . . .
H28 H 0.904665 0.559928 0.744446 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6270(7) 0.4708(3) 0.6839(5) 0.0738(18) Uani 1 1 d . . . . .
H29 H 0.558105 0.446967 0.668569 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6479(4) 0.6203(2) 0.4808(3) 0.0402(10) Uani 1 1 d . . . . .
C31 C 0.5918(5) 0.5697(3) 0.4263(3) 0.0533(12) Uani 1 1 d . . . . .
H31 H 0.617532 0.528247 0.441635 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7125(8) 0.4631(3) 0.7632(5) 0.076(2) Uani 1 1 d . . . . .
H34 H 0.700767 0.435428 0.802911 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9280(5) 0.5133(2) 0.5591(4) 0.0583(13) Uani 1 1 d . . . . .
H36 H 0.888650 0.484435 0.580921 0.070 Uiso 1 1 calc R U . . .
P2 P -0.16154(11) 0.71939(5) 0.17125(7) 0.0405(2) Uani 1 1 d . . . . .
C1 C -0.3209(5) 0.6587(2) 0.0251(3) 0.0512(11) Uani 1 1 d . . . . .
H1 H -0.375663 0.663959 0.051042 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1891(6) 0.6289(4) 0.3405(5) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.261015 0.610464 0.374214 0.093 Uiso 1 1 calc R U . . .
C3 C -0.1504(7) 0.9079(3) 0.2193(5) 0.085(2) Uani 1 1 d . . . . .
H3 H -0.157345 0.934117 0.262290 0.102 Uiso 1 1 calc R U . . .
C4 C -0.0220(4) 0.6852(2) 0.2384(3) 0.0460(10) Uani 1 1 d . . . . .
C10 C -0.1218(7) 0.8956(3) 0.0858(4) 0.0722(19) Uani 1 1 d . . . . .
H10 H -0.109085 0.913327 0.038702 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0687(5) 0.7214(3) 0.2950(4) 0.0665(15) Uani 1 1 d . . . . .
H16 H 0.059366 0.764928 0.299192 0.080 Uiso 1 1 calc R U . . .
C18 C -0.1257(5) 0.6735(3) 0.0268(3) 0.0547(12) Uani 1 1 d . . . . .
H18 H -0.048587 0.687883 0.054687 0.066 Uiso 1 1 calc R U . . .
C19 C -0.0069(6) 0.6201(3) 0.2345(4) 0.0666(16) Uani 1 1 d . . . . .
H19 H -0.068201 0.595347 0.197185 0.080 Uiso 1 1 calc R U . . .
C20 C -0.2075(4) 0.6813(2) 0.0661(3) 0.0406(9) Uani 1 1 d . . . . .
C21 C -0.3540(6) 0.6280(3) -0.0551(4) 0.0607(16) Uani 1 1 d . . . . .
H21 H -0.429893 0.611598 -0.081611 0.073 Uiso 1 1 calc R U . . .
C22 C -0.1480(5) 0.8038(2) 0.1619(3) 0.0484(11) Uani 1 1 d . . . . .
C24 C -0.2661(5) 0.7046(3) 0.2218(3) 0.0527(13) Uani 1 1 d . . . . .
H24A H -0.282468 0.659401 0.218383 0.063 Uiso 1 1 calc R U . . .
H24B H -0.228721 0.715510 0.283045 0.063 Uiso 1 1 calc R U . . .
C25 C -0.1293(6) 0.8301(3) 0.0926(4) 0.0579(14) Uani 1 1 d . . . . .
H25 H -0.121524 0.803992 0.049788 0.069 Uiso 1 1 calc R U . . .
C32 C -0.1601(6) 0.6441(3) -0.0543(4) 0.0631(17) Uani 1 1 d . . . . .
H32 H -0.106339 0.639339 -0.081312 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1332(7) 0.9337(3) 0.1485(5) 0.083(2) Uani 1 1 d . . . . .
H33 H -0.129303 0.977628 0.143607 0.100 Uiso 1 1 calc R U . . .
C35 C -0.3847(6) 0.7401(3) 0.1839(4) 0.0744(17) Uani 1 1 d . . . . .
H35A H -0.388288 0.763951 0.133591 0.112 Uiso 1 1 calc R U . . .
H35B H -0.391568 0.768481 0.227074 0.112 Uiso 1 1 calc R U . . .
H35C H -0.448325 0.709932 0.167401 0.112 Uiso 1 1 calc R U . . .
C37 C -0.2751(6) 0.6218(3) -0.0949(4) 0.0633(16) Uani 1 1 d . . . . .
H37 H -0.298482 0.602684 -0.149425 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1571(6) 0.8432(3) 0.2258(4) 0.0707(17) Uani 1 1 d . . . . .
H38 H -0.167808 0.825649 0.273709 0.085 Uiso 1 1 calc R U . . .
C39 C 0.0979(7) 0.5920(3) 0.2855(4) 0.0745(18) Uani 1 1 d . . . . .
H39 H 0.107439 0.548270 0.283041 0.089 Uiso 1 1 calc R U . . .
C40 C 0.1726(6) 0.6924(4) 0.3449(4) 0.083(2) Uani 1 1 d . . . . .
H40 H 0.233671 0.716985 0.382915 0.100 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
Cd1 Cl2 2.4398(15) . ?
Cd1 Cl3 2.4405(18) . ?
Cd1 Cl4 2.4523(15) . ?
Cd1 Cl1 2.4717(12) . ?
P1 C30 1.789(5) . ?
P1 C8 1.796(4) . ?
P1 C6 1.810(5) . ?
P1 C12 1.813(5) . ?
C5 C34 1.358(11) . ?
C5 C28 1.377(8) . ?
C5 H5 0.9300 . ?
C6 C26 1.522(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C15 1.349(9) . ?
C7 C23 1.353(9) . ?
C7 H7 0.9300 . ?
C8 C27 1.378(7) . ?
C8 C36 1.382(7) . ?
C9 C17 1.385(10) . ?
C9 C31 1.392(8) . ?
C9 H9 0.9300 . ?
C11 C13 1.374(8) . ?
C11 C17 1.375(11) . ?
C11 H11 0.9300 . ?
C12 C14 1.379(8) . ?
C12 C28 1.389(7) . ?
C13 C30 1.395(7) . ?
C13 H13 0.9300 . ?
C14 C29 1.405(8) . ?
C14 H14 0.9300 . ?
C15 C27 1.377(9) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C23 C36 1.392(8) . ?
C23 H23 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.343(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(7) . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
P2 C22 1.795(5) . ?
P2 C4 1.798(5) . ?
P2 C24 1.801(5) . ?
P2 C20 1.804(4) . ?
C1 C20 1.378(7) . ?
C1 C21 1.393(7) . ?
C1 H1 0.9300 . ?
C2 C40 1.358(10) . ?
C2 C39 1.381(10) . ?
C2 H2 0.9300 . ?
C3 C38 1.370(9) . ?
C3 C33 1.380(10) . ?
C3 H3 0.9300 . ?
C4 C16 1.379(7) . ?
C4 C19 1.386(7) . ?
C10 C33 1.361(11) . ?
C10 C25 1.388(9) . ?
C10 H10 0.9300 . ?
C16 C40 1.369(10) . ?
C16 H16 0.9300 . ?
C18 C32 1.393(8) . ?
C18 C20 1.394(6) . ?
C18 H18 0.9300 . ?
C19 C39 1.374(9) . ?
C19 H19 0.9300 . ?
C21 C37 1.365(10) . ?
C21 H21 0.9300 . ?
C22 C25 1.371(7) . ?
C22 C38 1.382(8) . ?
C24 C35 1.538(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C32 C37 1.391(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 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
Cl2 Cd1 Cl3 108.46(10) . . ?
Cl2 Cd1 Cl4 108.31(8) . . ?
Cl3 Cd1 Cl4 114.55(9) . . ?
Cl2 Cd1 Cl1 107.33(6) . . ?
Cl3 Cd1 Cl1 108.59(6) . . ?
Cl4 Cd1 Cl1 109.36(6) . . ?
C30 P1 C8 109.4(2) . . ?
C30 P1 C6 109.5(2) . . ?
C8 P1 C6 109.2(2) . . ?
C30 P1 C12 111.9(2) . . ?
C8 P1 C12 108.7(2) . . ?
C6 P1 C12 108.1(2) . . ?
C34 C5 C28 120.6(6) . . ?
C34 C5 H5 119.7 . . ?
C28 C5 H5 119.7 . . ?
C26 C6 P1 113.6(4) . . ?
C26 C6 H6A 108.8 . . ?
P1 C6 H6A 108.8 . . ?
C26 C6 H6B 108.8 . . ?
P1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C15 C7 C23 120.9(5) . . ?
C15 C7 H7 119.5 . . ?
C23 C7 H7 119.5 . . ?
C27 C8 C36 119.0(5) . . ?
C27 C8 P1 119.0(4) . . ?
C36 C8 P1 121.9(4) . . ?
C17 C9 C31 119.9(6) . . ?
C17 C9 H9 120.1 . . ?
C31 C9 H9 120.1 . . ?
C13 C11 C17 120.5(6) . . ?
C13 C11 H11 119.7 . . ?
C17 C11 H11 119.7 . . ?
C14 C12 C28 120.4(5) . . ?
C14 C12 P1 123.4(4) . . ?
C28 C12 P1 116.2(4) . . ?
C11 C13 C30 119.8(6) . . ?
C11 C13 H13 120.1 . . ?
C30 C13 H13 120.1 . . ?
C12 C14 C29 118.0(6) . . ?
C12 C14 H14 121.0 . . ?
C29 C14 H14 121.0 . . ?
C7 C15 C27 120.9(6) . . ?
C7 C15 H15 119.6 . . ?
C27 C15 H15 119.6 . . ?
C11 C17 C9 120.5(6) . . ?
C11 C17 H17 119.7 . . ?
C9 C17 H17 119.7 . . ?
C7 C23 C36 119.3(5) . . ?
C7 C23 H23 120.3 . . ?
C36 C23 H23 120.3 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C27 C8 119.6(5) . . ?
C15 C27 H27 120.2 . . ?
C8 C27 H27 120.2 . . ?
C5 C28 C12 119.3(6) . . ?
C5 C28 H28 120.3 . . ?
C12 C28 H28 120.3 . . ?
C34 C29 C14 121.1(7) . . ?
C34 C29 H29 119.4 . . ?
C14 C29 H29 119.4 . . ?
C13 C30 C31 120.0(5) . . ?
C13 C30 P1 120.4(4) . . ?
C31 C30 P1 119.4(4) . . ?
C9 C31 C30 119.3(6) . . ?
C9 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C29 C34 C5 120.5(6) . . ?
C29 C34 H34 119.7 . . ?
C5 C34 H34 119.7 . . ?
C8 C36 C23 120.2(5) . . ?
C8 C36 H36 119.9 . . ?
C23 C36 H36 119.9 . . ?
C22 P2 C4 110.7(2) . . ?
C22 P2 C24 108.4(3) . . ?
C4 P2 C24 108.6(2) . . ?
C22 P2 C20 111.2(2) . . ?
C4 P2 C20 107.2(2) . . ?
C24 P2 C20 110.9(2) . . ?
C20 C1 C21 120.3(5) . . ?
C20 C1 H1 119.8 . . ?
C21 C1 H1 119.8 . . ?
C40 C2 C39 119.4(6) . . ?
C40 C2 H2 120.3 . . ?
C39 C2 H2 120.3 . . ?
C38 C3 C33 119.4(6) . . ?
C38 C3 H3 120.3 . . ?
C33 C3 H3 120.3 . . ?
C16 C4 C19 119.3(5) . . ?
C16 C4 P2 122.0(4) . . ?
C19 C4 P2 118.6(4) . . ?
C33 C10 C25 119.7(6) . . ?
C33 C10 H10 120.2 . . ?
C25 C10 H10 120.2 . . ?
C40 C16 C4 119.3(6) . . ?
C40 C16 H16 120.4 . . ?
C4 C16 H16 120.4 . . ?
C32 C18 C20 119.7(5) . . ?
C32 C18 H18 120.1 . . ?
C20 C18 H18 120.1 . . ?
C39 C19 C4 120.4(6) . . ?
C39 C19 H19 119.8 . . ?
C4 C19 H19 119.8 . . ?
C1 C20 C18 119.7(4) . . ?
C1 C20 P2 121.1(4) . . ?
C18 C20 P2 119.2(4) . . ?
C37 C21 C1 120.1(6) . . ?
C37 C21 H21 119.9 . . ?
C1 C21 H21 119.9 . . ?
C25 C22 C38 119.0(5) . . ?
C25 C22 P2 121.5(4) . . ?
C38 C22 P2 119.4(4) . . ?
C35 C24 P2 117.0(4) . . ?
C35 C24 H24A 108.1 . . ?
P2 C24 H24A 108.1 . . ?
C35 C24 H24B 108.1 . . ?
P2 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C22 C25 C10 120.4(6) . . ?
C22 C25 H25 119.8 . . ?
C10 C25 H25 119.8 . . ?
C37 C32 C18 119.7(5) . . ?
C37 C32 H32 120.1 . . ?
C18 C32 H32 120.1 . . ?
C10 C33 C3 120.6(6) . . ?
C10 C33 H33 119.7 . . ?
C3 C33 H33 119.7 . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C37 C32 120.4(5) . . ?
C21 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C3 C38 C22 120.9(5) . . ?
C3 C38 H38 119.6 . . ?
C22 C38 H38 119.6 . . ?
C19 C39 C2 119.7(6) . . ?
C19 C39 H39 120.2 . . ?
C2 C39 H39 120.2 . . ?
C2 C40 C16 121.9(7) . . ?
C2 C40 H40 119.1 . . ?
C16 C40 H40 119.1 . . ?

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
C30 P1 C6 C26 71.9(5) . . . . ?
C8 P1 C6 C26 -168.3(4) . . . . ?
C12 P1 C6 C26 -50.3(5) . . . . ?
C30 P1 C8 C27 72.3(5) . . . . ?
C6 P1 C8 C27 -47.5(5) . . . . ?
C12 P1 C8 C27 -165.2(5) . . . . ?
C30 P1 C8 C36 -107.0(4) . . . . ?
C6 P1 C8 C36 133.2(4) . . . . ?
C12 P1 C8 C36 15.5(5) . . . . ?
C30 P1 C12 C14 5.6(5) . . . . ?
C8 P1 C12 C14 -115.4(4) . . . . ?
C6 P1 C12 C14 126.3(4) . . . . ?
C30 P1 C12 C28 -172.3(4) . . . . ?
C8 P1 C12 C28 66.8(4) . . . . ?
C6 P1 C12 C28 -51.6(4) . . . . ?
C17 C11 C13 C30 -0.9(10) . . . . ?
C28 C12 C14 C29 -1.4(8) . . . . ?
P1 C12 C14 C29 -179.2(4) . . . . ?
C23 C7 C15 C27 0.0(12) . . . . ?
C13 C11 C17 C9 1.7(11) . . . . ?
C31 C9 C17 C11 -2.3(10) . . . . ?
C15 C7 C23 C36 -0.2(10) . . . . ?
C7 C15 C27 C8 1.4(12) . . . . ?
C36 C8 C27 C15 -2.6(10) . . . . ?
P1 C8 C27 C15 178.1(6) . . . . ?
C34 C5 C28 C12 -0.1(9) . . . . ?
C14 C12 C28 C5 0.2(8) . . . . ?
P1 C12 C28 C5 178.1(5) . . . . ?
C12 C14 C29 C34 2.7(9) . . . . ?
C11 C13 C30 C31 0.8(8) . . . . ?
C11 C13 C30 P1 175.7(5) . . . . ?
C8 P1 C30 C13 -110.1(4) . . . . ?
C6 P1 C30 C13 9.6(5) . . . . ?
C12 P1 C30 C13 129.4(4) . . . . ?
C8 P1 C30 C31 64.8(4) . . . . ?
C6 P1 C30 C31 -175.5(4) . . . . ?
C12 P1 C30 C31 -55.7(4) . . . . ?
C17 C9 C31 C30 2.2(8) . . . . ?
C13 C30 C31 C9 -1.5(7) . . . . ?
P1 C30 C31 C9 -176.4(4) . . . . ?
C14 C29 C34 C5 -2.6(10) . . . . ?
C28 C5 C34 C29 1.3(10) . . . . ?
C27 C8 C36 C23 2.4(9) . . . . ?
P1 C8 C36 C23 -178.3(4) . . . . ?
C7 C23 C36 C8 -1.0(9) . . . . ?
C22 P2 C4 C16 18.8(5) . . . . ?
C24 P2 C4 C16 -100.0(5) . . . . ?
C20 P2 C4 C16 140.1(4) . . . . ?
C22 P2 C4 C19 -163.0(4) . . . . ?
C24 P2 C4 C19 78.1(5) . . . . ?
C20 P2 C4 C19 -41.7(5) . . . . ?
C19 C4 C16 C40 1.3(9) . . . . ?
P2 C4 C16 C40 179.5(5) . . . . ?
C16 C4 C19 C39 -1.0(9) . . . . ?
P2 C4 C19 C39 -179.2(5) . . . . ?
C21 C1 C20 C18 0.2(8) . . . . ?
C21 C1 C20 P2 -178.4(4) . . . . ?
C32 C18 C20 C1 1.3(8) . . . . ?
C32 C18 C20 P2 179.9(4) . . . . ?
C22 P2 C20 C1 -106.1(4) . . . . ?
C4 P2 C20 C1 132.9(4) . . . . ?
C24 P2 C20 C1 14.6(5) . . . . ?
C22 P2 C20 C18 75.4(4) . . . . ?
C4 P2 C20 C18 -45.7(4) . . . . ?
C24 P2 C20 C18 -164.0(4) . . . . ?
C20 C1 C21 C37 -2.1(8) . . . . ?
C4 P2 C22 C25 95.4(5) . . . . ?
C24 P2 C22 C25 -145.7(5) . . . . ?
C20 P2 C22 C25 -23.6(6) . . . . ?
C4 P2 C22 C38 -84.8(5) . . . . ?
C24 P2 C22 C38 34.1(6) . . . . ?
C20 P2 C22 C38 156.2(5) . . . . ?
C22 P2 C24 C35 49.1(5) . . . . ?
C4 P2 C24 C35 169.3(4) . . . . ?
C20 P2 C24 C35 -73.2(5) . . . . ?
C38 C22 C25 C10 -1.3(9) . . . . ?
P2 C22 C25 C10 178.5(5) . . . . ?
C33 C10 C25 C22 0.0(10) . . . . ?
C20 C18 C32 C37 -1.0(8) . . . . ?
C25 C10 C33 C3 0.9(12) . . . . ?
C38 C3 C33 C10 -0.6(12) . . . . ?
C1 C21 C37 C32 2.4(8) . . . . ?
C18 C32 C37 C21 -0.8(9) . . . . ?
C33 C3 C38 C22 -0.7(11) . . . . ?
C25 C22 C38 C3 1.6(10) . . . . ?
P2 C22 C38 C3 -178.2(5) . . . . ?
C4 C19 C39 C2 -0.4(10) . . . . ?
C40 C2 C39 C19 1.6(11) . . . . ?
C39 C2 C40 C16 -1.3(11) . . . . ?
C4 C16 C40 C2 -0.2(10) . . . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.067

