# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_boidolj150427_0m
_database_code_depnum_ccdc_archive 'CCDC 1863789'
_audit_update_record             
;
2019-02-05 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Cl P2 Sb'
_chemical_formula_sum            'C48 H36 Cl P2 Sb'
_chemical_formula_weight         831.91
_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'
Sb Sb -0.5866 1.5461 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6045(3)
_cell_length_b                   11.6778(3)
_cell_length_c                   16.7101(4)
_cell_angle_alpha                95.6900(10)
_cell_angle_beta                 99.5140(10)
_cell_angle_gamma                112.1320(10)
_cell_volume                     1860.75(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0639 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.9141. 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    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            132960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.057
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9710
_reflns_number_total             10883
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.973
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+3.9502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C65(H65), C61(H61), C62(H62), C42(H42), C41(H41), C33(H33),
 C55(H55), C46(H46), C11(H11), C47(H47), C32(H32), C21(H21), C35(H35), C24(H24),
  C25(H25), C51(H51), C16(H16), C12(H12), C34(H34), C17(H17), C22(H22),
 C23(H23), C63(H63), C64(H64), C54(H54), C52(H52), C53(H53)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Sb1 Sb 0.77880(2) 0.80627(2) 0.68823(2) 0.01168(5) Uani 1 1 d . . . . .
Cl1 Cl 0.69311(5) 0.98815(4) 0.71417(3) 0.00980(9) Uani 1 1 d . . . . .
P2 P 0.63688(6) 0.59427(6) 0.79674(4) 0.01386(11) Uani 1 1 d . . . . .
P1 P 0.92031(6) 0.65591(5) 0.65581(4) 0.01292(11) Uani 1 1 d . . . . .
C31 C 0.8662(3) 0.5862(2) 0.48284(15) 0.0175(4) Uani 1 1 d . . . . .
H31 H 0.959201 0.637177 0.485774 0.021 Uiso 1 1 calc R . . . .
C65 C 0.4069(3) 0.3753(2) 0.79981(16) 0.0184(5) Uani 1 1 d . . . . .
H65 H 0.360035 0.427734 0.805906 0.022 Uiso 1 1 calc R . . . .
C49 C 0.9054(2) 0.7739(2) 0.87144(13) 0.0122(4) Uani 1 1 d . . . . .
C40 C 0.9072(2) 0.8564(2) 0.81287(14) 0.0126(4) Uani 1 1 d . . . . .
C19 C 1.0622(2) 0.8915(2) 0.62620(14) 0.0133(4) Uani 1 1 d . . . . .
C3 C 1.2185(3) 0.9661(2) 1.04165(15) 0.0192(5) Uani 1 1 d . . . . .
H3A H 1.215081 1.030480 1.081575 0.023 Uiso 1 1 calc R . . . .
H3B H 1.313597 0.990497 1.034652 0.023 Uiso 1 1 calc R . . . .
C48 C 0.8045(2) 0.6492(2) 0.87007(14) 0.0141(4) Uani 1 1 d . . . . .
C18 C 1.0743(2) 0.7761(2) 0.63776(15) 0.0156(4) Uani 1 1 d . . . . .
C61 C 0.6159(3) 0.3459(2) 0.78837(16) 0.0204(5) Uani 1 1 d . . . . .
H61 H 0.709517 0.378506 0.785850 0.025 Uiso 1 1 calc R . . . .
C20 C 0.9741(2) 0.5483(2) 0.70886(15) 0.0151(4) Uani 1 1 d . . . . .
C30 C 0.8175(2) 0.5672(2) 0.55495(14) 0.0147(4) Uani 1 1 d . . . . .
C50 C 0.5466(2) 0.6670(2) 0.85637(15) 0.0170(4) Uani 1 1 d . . . . .
C62 C 0.5440(3) 0.2165(3) 0.78099(17) 0.0239(5) Uani 1 1 d . . . . .
H62 H 0.590311 0.163569 0.775039 0.029 Uiso 1 1 calc R . . . .
C60 C 0.5492(2) 0.4272(2) 0.79951(14) 0.0156(4) Uani 1 1 d . . . . .
C14 C 1.1746(3) 0.9797(2) 0.60070(14) 0.0163(4) Uani 1 1 d . . . . .
C43 C 1.1195(2) 0.9469(2) 0.95999(14) 0.0158(4) Uani 1 1 d . . . . .
C42 C 1.1144(3) 1.0265(2) 0.90604(15) 0.0185(5) Uani 1 1 d . . . . .
H42 H 1.177903 1.109892 0.917405 0.022 Uiso 1 1 calc R . . . .
C41 C 1.0097(3) 0.9784(2) 0.83232(15) 0.0169(4) Uani 1 1 d . . . . .
H41 H 1.009405 1.031600 0.794480 0.020 Uiso 1 1 calc R . . . .
C13 C 1.1797(3) 1.0974(2) 0.58496(15) 0.0189(5) Uani 1 1 d . . . . .
C45 C 1.0389(2) 0.7536(2) 1.00388(14) 0.0159(4) Uani 1 1 d . . . . .
C33 C 0.6391(3) 0.4478(3) 0.40199(17) 0.0234(5) Uani 1 1 d . . . . .
H33 H 0.578928 0.409747 0.350882 0.028 Uiso 1 1 calc R . . . .
C44 C 1.0169(2) 0.8227(2) 0.94206(14) 0.0137(4) Uani 1 1 d . . . . .
C10 C 0.9499(2) 0.9256(2) 0.63768(14) 0.0143(4) Uani 1 1 d . . . . .
C55 C 0.4907(3) 0.7451(2) 0.82057(17) 0.0198(5) Uani 1 1 d . . . . .
H55 H 0.495347 0.755764 0.766546 0.024 Uiso 1 1 calc R . . . .
C4 C 1.1661(3) 0.8370(3) 1.06984(15) 0.0201(5) Uani 1 1 d . . . . .
H4A H 1.237170 0.803271 1.074141 0.024 Uiso 1 1 calc R . . . .
H4B H 1.141618 0.844566 1.122968 0.024 Uiso 1 1 calc R . . . .
C46 C 0.9481(3) 0.6315(2) 0.99642(15) 0.0192(5) Uani 1 1 d . . . . .
H46 H 0.963834 0.581862 1.033844 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9548(3) 1.0397(2) 0.61822(15) 0.0178(5) Uani 1 1 d . . . . .
H11 H 0.879390 1.060479 0.622304 0.021 Uiso 1 1 calc R . . . .
C47 C 0.8294(3) 0.5824(2) 0.93032(15) 0.0178(5) Uani 1 1 d . . . . .
H47 H 0.764803 0.500911 0.927211 0.021 Uiso 1 1 calc R . . . .
C32 C 0.7762(3) 0.5290(2) 0.40648(16) 0.0223(5) Uani 1 1 d . . . . .
H32 H 0.807865 0.545084 0.358395 0.027 Uiso 1 1 calc R . . . .
C21 C 1.0792(3) 0.5968(2) 0.78084(16) 0.0192(5) Uani 1 1 d . . . . .
H21 H 1.120896 0.682982 0.800032 0.023 Uiso 1 1 calc R . . . .
C35 C 0.6793(3) 0.4852(2) 0.55006(16) 0.0201(5) Uani 1 1 d . . . . .
H35 H 0.645910 0.471938 0.597889 0.024 Uiso 1 1 calc R . . . .
C24 C 0.9502(3) 0.3385(2) 0.72640(17) 0.0212(5) Uani 1 1 d . . . . .
H24 H 0.905939 0.252003 0.708863 0.025 Uiso 1 1 calc R . . . .
C15 C 1.2944(3) 0.9604(2) 0.58925(16) 0.0208(5) Uani 1 1 d . . . . .
C25 C 0.9099(3) 0.4186(2) 0.68180(16) 0.0184(5) Uani 1 1 d . . . . .
H25 H 0.840101 0.385469 0.633929 0.022 Uiso 1 1 calc R . . . .
C51 C 0.5382(3) 0.6518(3) 0.93786(16) 0.0224(5) Uani 1 1 d . . . . .
H51 H 0.575206 0.600019 0.962617 0.027 Uiso 1 1 calc R . . . .
C16 C 1.3061(3) 0.8517(3) 0.60451(19) 0.0250(5) Uani 1 1 d . . . . .
H16 H 1.385902 0.838487 0.599551 0.030 Uiso 1 1 calc R . . . .
C12 C 1.0690(3) 1.1264(2) 0.59239(16) 0.0210(5) Uani 1 1 d . . . . .
H12 H 1.068161 1.202327 0.580668 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5919(3) 0.4236(3) 0.47339(17) 0.0238(5) Uani 1 1 d . . . . .
H34 H 0.501487 0.365944 0.470221 0.029 Uiso 1 1 calc R . . . .
C2 C 1.3896(3) 1.0745(3) 0.56006(18) 0.0261(6) Uani 1 1 d . . . . .
H2A H 1.397834 1.052055 0.504277 0.031 Uiso 1 1 calc R . . . .
H2B H 1.481990 1.110262 0.595936 0.031 Uiso 1 1 calc R . . . .
C17 C 1.1936(3) 0.7593(2) 0.62809(18) 0.0227(5) Uani 1 1 d . . . . .
H17 H 1.200345 0.684421 0.637441 0.027 Uiso 1 1 calc R . . . .
C22 C 1.1215(3) 0.5169(3) 0.82383(17) 0.0222(5) Uani 1 1 d . . . . .
H22 H 1.193448 0.549608 0.870682 0.027 Uiso 1 1 calc R . . . .
C23 C 1.0558(3) 0.3876(3) 0.79652(17) 0.0222(5) Uani 1 1 d . . . . .
H23 H 1.083163 0.334018 0.825719 0.027 Uiso 1 1 calc R . . . .
C63 C 0.4028(3) 0.1664(2) 0.78252(16) 0.0241(5) Uani 1 1 d . . . . .
H63 H 0.354478 0.080162 0.777857 0.029 Uiso 1 1 calc R . . . .
C1 C 1.3186(3) 1.1689(2) 0.56358(17) 0.0239(5) Uani 1 1 d . . . . .
H1A H 1.375027 1.242522 0.605425 0.029 Uiso 1 1 calc R . . . .
H1B H 1.304759 1.195309 0.510761 0.029 Uiso 1 1 calc R . . . .
C64 C 0.3350(3) 0.2461(2) 0.79106(17) 0.0227(5) Uani 1 1 d . . . . .
H64 H 0.240237 0.212857 0.790942 0.027 Uiso 1 1 calc R . . . .
C54 C 0.4279(3) 0.8075(3) 0.8648(2) 0.0277(6) Uani 1 1 d . . . . .
H54 H 0.391745 0.860183 0.840624 0.033 Uiso 1 1 calc R . . . .
C52 C 0.4752(3) 0.7135(3) 0.98169(18) 0.0282(6) Uani 1 1 d . . . . .
H52 H 0.470010 0.703163 1.035701 0.034 Uiso 1 1 calc R . . . .
C53 C 0.4197(3) 0.7908(3) 0.9447(2) 0.0318(7) Uani 1 1 d . . . . .
H53 H 0.376747 0.831542 0.974064 0.038 Uiso 1 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
Sb1 Cl1 2.6319(5) . ?
Sb1 P1 2.7737(6) . ?
Sb1 C40 2.181(2) . ?
Sb1 C10 2.187(2) . ?
P2 C48 1.827(2) . ?
P2 C50 1.841(3) . ?
P2 C60 1.827(2) . ?
P1 C18 1.803(2) . ?
P1 C20 1.812(2) . ?
P1 C30 1.816(2) . ?
C31 C30 1.393(3) . ?
C31 C32 1.390(4) . ?
C65 C60 1.400(3) . ?
C65 C64 1.390(3) . ?
C49 C40 1.437(3) . ?
C49 C48 1.442(3) . ?
C49 C44 1.419(3) . ?
C40 C41 1.393(3) . ?
C19 C18 1.429(3) . ?
C19 C14 1.411(3) . ?
C19 C10 1.426(3) . ?
C3 C43 1.518(3) . ?
C3 C4 1.549(4) . ?
C48 C47 1.384(3) . ?
C18 C17 1.383(3) . ?
C61 C62 1.395(4) . ?
C61 C60 1.396(4) . ?
C20 C21 1.398(3) . ?
C20 C25 1.396(3) . ?
C30 C35 1.400(3) . ?
C50 C55 1.393(4) . ?
C50 C51 1.404(4) . ?
C62 C63 1.393(4) . ?
C14 C13 1.408(3) . ?
C14 C15 1.410(4) . ?
C43 C42 1.367(3) . ?
C43 C44 1.412(3) . ?
C42 C41 1.417(3) . ?
C13 C12 1.359(4) . ?
C13 C1 1.517(3) . ?
C45 C44 1.414(3) . ?
C45 C4 1.513(3) . ?
C45 C46 1.367(4) . ?
C33 C32 1.390(4) . ?
C33 C34 1.383(4) . ?
C10 C11 1.386(3) . ?
C55 C54 1.394(4) . ?
C46 C47 1.415(3) . ?
C11 C12 1.419(3) . ?
C21 C22 1.390(4) . ?
C35 C34 1.393(4) . ?
C24 C25 1.395(4) . ?
C24 C23 1.380(4) . ?
C15 C16 1.366(4) . ?
C15 C2 1.520(4) . ?
C51 C52 1.387(4) . ?
C16 C17 1.418(4) . ?
C2 C1 1.553(4) . ?
C22 C23 1.392(4) . ?
C63 C64 1.384(4) . ?
C54 C53 1.381(5) . ?
C52 C53 1.390(5) . ?

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 Sb1 P1 167.570(17) . . ?
C40 Sb1 Cl1 92.27(6) . . ?
C40 Sb1 P1 85.69(6) . . ?
C40 Sb1 C10 93.14(8) . . ?
C10 Sb1 Cl1 91.67(6) . . ?
C10 Sb1 P1 76.22(6) . . ?
C48 P2 C50 99.22(11) . . ?
C60 P2 C48 105.76(11) . . ?
C60 P2 C50 103.38(11) . . ?
C18 P1 Sb1 97.81(8) . . ?
C18 P1 C20 107.82(11) . . ?
C18 P1 C30 106.10(11) . . ?
C20 P1 Sb1 135.56(8) . . ?
C20 P1 C30 106.03(11) . . ?
C30 P1 Sb1 100.65(8) . . ?
C32 C31 C30 120.2(2) . . ?
C64 C65 C60 120.5(2) . . ?
C40 C49 C48 129.4(2) . . ?
C44 C49 C40 115.8(2) . . ?
C44 C49 C48 114.8(2) . . ?
C49 C40 Sb1 126.73(16) . . ?
C41 C40 Sb1 114.52(16) . . ?
C41 C40 C49 118.4(2) . . ?
C14 C19 C18 115.4(2) . . ?
C14 C19 C10 117.7(2) . . ?
C10 C19 C18 126.9(2) . . ?
C43 C3 C4 104.82(19) . . ?
C49 C48 P2 117.77(17) . . ?
C47 C48 P2 122.10(18) . . ?
C47 C48 C49 119.6(2) . . ?
C19 C18 P1 115.08(17) . . ?
C17 C18 P1 124.55(19) . . ?
C17 C18 C19 120.1(2) . . ?
C62 C61 C60 120.9(2) . . ?
C21 C20 P1 118.75(18) . . ?
C25 C20 P1 121.90(19) . . ?
C25 C20 C21 119.3(2) . . ?
C31 C30 P1 122.83(18) . . ?
C31 C30 C35 119.5(2) . . ?
C35 C30 P1 117.42(18) . . ?
C55 C50 P2 118.61(19) . . ?
C55 C50 C51 118.8(2) . . ?
C51 C50 P2 122.5(2) . . ?
C63 C62 C61 120.0(2) . . ?
C65 C60 P2 120.02(19) . . ?
C61 C60 P2 120.86(19) . . ?
C61 C60 C65 118.4(2) . . ?
C13 C14 C19 123.4(2) . . ?
C13 C14 C15 112.7(2) . . ?
C15 C14 C19 123.9(2) . . ?
C42 C43 C3 131.7(2) . . ?
C42 C43 C44 119.0(2) . . ?
C44 C43 C3 109.4(2) . . ?
C43 C42 C41 118.1(2) . . ?
C40 C41 C42 124.2(2) . . ?
C14 C13 C1 108.6(2) . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C1 133.0(2) . . ?
C44 C45 C4 109.3(2) . . ?
C46 C45 C44 119.0(2) . . ?
C46 C45 C4 131.7(2) . . ?
C34 C33 C32 120.1(2) . . ?
C43 C44 C49 124.3(2) . . ?
C43 C44 C45 111.3(2) . . ?
C45 C44 C49 124.4(2) . . ?
C19 C10 Sb1 121.58(16) . . ?
C11 C10 Sb1 120.75(18) . . ?
C11 C10 C19 117.6(2) . . ?
C50 C55 C54 120.7(3) . . ?
C45 C4 C3 105.17(19) . . ?
C45 C46 C47 118.3(2) . . ?
C10 C11 C12 123.4(2) . . ?
C48 C47 C46 123.5(2) . . ?
C33 C32 C31 120.0(2) . . ?
C22 C21 C20 120.3(2) . . ?
C34 C35 C30 119.8(2) . . ?
C23 C24 C25 120.0(2) . . ?
C14 C15 C2 108.3(2) . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 C2 132.3(3) . . ?
C24 C25 C20 120.2(2) . . ?
C52 C51 C50 120.4(3) . . ?
C15 C16 C17 118.4(2) . . ?
C13 C12 C11 119.4(2) . . ?
C33 C34 C35 120.2(2) . . ?
C15 C2 C1 105.1(2) . . ?
C18 C17 C16 122.7(2) . . ?
C21 C22 C23 119.8(2) . . ?
C24 C23 C22 120.4(2) . . ?
C64 C63 C62 119.4(2) . . ?
C13 C1 C2 105.0(2) . . ?
C63 C64 C65 120.7(2) . . ?
C53 C54 C55 119.7(3) . . ?
C51 C52 C53 119.9(3) . . ?
C54 C53 C52 120.5(3) . . ?

_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_boidolj150505_0m
_database_code_depnum_ccdc_archive 'CCDC 1863791'
_audit_update_record             
;
2019-02-05 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Cl2 Cu P2 Sb'
_chemical_formula_sum            'C48 H36 Cl2 Cu P2 Sb'
_chemical_formula_weight         930.90
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0628(3)
_cell_length_b                   20.5532(5)
_cell_length_c                   18.5737(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.8360(10)
_cell_angle_gamma                90
_cell_volume                     3836.76(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0599 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.9238. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7551
_reflns_number_total             8830
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.057
_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)+(0.0365P)²+6.6766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C47(H47), C24(H24), C25(H25), C42(H42), C41(H41), C17(H17),
 C35(H35), C62(H62), C16(H16), C31(H31), C12(H12), C65(H65), C64(H64), C11(H11),
  C21(H21), C61(H61), C52(H52), C23(H23), C54(H54), C33(H33), C51(H51),
 C32(H32), C22(H22), C55(H55), C53(H53), C34(H34), C63(H63)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C49 C 0.3508(3) 0.20534(12) 0.55925(14) 0.0150(5) Uani 1 1 d . . . . .
C46 C 0.5800(3) 0.13708(13) 0.62112(16) 0.0226(6) Uani 1 1 d . . . . .
H46 H 0.656111 0.114536 0.640357 0.027 Uiso 1 1 calc R . . . .
C48 C 0.4251(3) 0.16015(12) 0.51712(14) 0.0169(5) Uani 1 1 d . . . . .
C45 C 0.5104(3) 0.17828(13) 0.66296(15) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.4263(3) 0.25101(14) 0.75301(15) 0.0236(6) Uani 1 1 d . . . . .
H3A H 0.368018 0.241196 0.793020 0.028 Uiso 1 1 calc R . . . .
H3B H 0.474255 0.292212 0.763734 0.028 Uiso 1 1 calc R . . . .
C44 C 0.4001(3) 0.21295(12) 0.63144(14) 0.0155(5) Uani 1 1 d . . . . .
C4 C 0.5257(3) 0.19441(14) 0.74186(15) 0.0234(6) Uani 1 1 d . . . . .
H4A H 0.617975 0.208222 0.755040 0.028 Uiso 1 1 calc R . . . .
H4B H 0.503620 0.156292 0.771589 0.028 Uiso 1 1 calc R . . . .
C47 C 0.5355(3) 0.12905(13) 0.54871(15) 0.0198(5) Uani 1 1 d . . . . .
H47 H 0.584177 0.100518 0.519590 0.024 Uiso 1 1 calc R . . . .
Sb1 Sb 0.12297(2) 0.24489(2) 0.43717(2) 0.01387(5) Uani 1 1 d . . . . .
Cu1 Cu 0.31304(3) 0.22670(2) 0.35105(2) 0.01567(8) Uani 1 1 d . . . . .
P2 P 0.37795(7) 0.14294(3) 0.42341(4) 0.01519(13) Uani 1 1 d . . . . .
Cl2 Cl 0.28774(8) 0.18678(3) 0.23900(4) 0.02683(15) Uani 1 1 d . . . . .
Cl1 Cl -0.07724(7) 0.20030(3) 0.48702(4) 0.02515(15) Uani 1 1 d . . . . .
P1 P 0.36756(6) 0.33158(3) 0.37207(3) 0.01255(13) Uani 1 1 d . . . . .
C18 C 0.2443(2) 0.39658(11) 0.35974(13) 0.0128(5) Uani 1 1 d . . . . .
C24 C 0.6156(3) 0.32075(14) 0.55241(16) 0.0235(6) Uani 1 1 d . . . . .
H24 H 0.680632 0.291008 0.571337 0.028 Uiso 1 1 calc R . . . .
C30 C 0.4909(3) 0.34996(12) 0.30628(14) 0.0164(5) Uani 1 1 d . . . . .
C25 C 0.5492(3) 0.30852(13) 0.48658(15) 0.0198(5) Uani 1 1 d . . . . .
H25 H 0.569628 0.270390 0.460393 0.024 Uiso 1 1 calc R . . . .
C42 C 0.2383(3) 0.29231(13) 0.66146(15) 0.0215(6) Uani 1 1 d . . . . .
H42 H 0.200648 0.321878 0.694061 0.026 Uiso 1 1 calc R . . . .
C41 C 0.1842(3) 0.28526(13) 0.59041(15) 0.0191(5) Uani 1 1 d . . . . .
H41 H 0.107862 0.310348 0.576596 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0472(2) 0.45562(12) 0.38828(13) 0.0132(5) Uani 1 1 d . . . . .
C20 C 0.4526(2) 0.35164(12) 0.45827(13) 0.0147(5) Uani 1 1 d . . . . .
C40 C 0.2351(3) 0.24410(12) 0.53930(14) 0.0148(5) Uani 1 1 d . . . . .
C2 C -0.0138(3) 0.56414(12) 0.35419(15) 0.0203(5) Uani 1 1 d . . . . .
H2A H -0.052132 0.577167 0.306223 0.024 Uiso 1 1 calc R . . . .
H2B H 0.028524 0.602579 0.377836 0.024 Uiso 1 1 calc R . . . .
C43 C 0.3461(3) 0.25550(13) 0.68197(14) 0.0186(5) Uani 1 1 d . . . . .
C17 C 0.2776(3) 0.44988(12) 0.31829(14) 0.0162(5) Uani 1 1 d . . . . .
H17 H 0.358308 0.448259 0.293865 0.019 Uiso 1 1 calc R . . . .
C15 C 0.0858(3) 0.50974(12) 0.34735(14) 0.0158(5) Uani 1 1 d . . . . .
C1 C -0.1219(3) 0.53555(12) 0.40086(15) 0.0191(5) Uani 1 1 d . . . . .
H1A H -0.131719 0.562254 0.444643 0.023 Uiso 1 1 calc R . . . .
H1B H -0.208701 0.533877 0.373381 0.023 Uiso 1 1 calc R . . . .
C35 C 0.6090(3) 0.38179(14) 0.32512(16) 0.0225(6) Uani 1 1 d . . . . .
H35 H 0.628993 0.393958 0.373798 0.027 Uiso 1 1 calc R . . . .
C62 C 0.7391(3) 0.10797(15) 0.33852(17) 0.0277(6) Uani 1 1 d . . . . .
H62 H 0.818221 0.131814 0.331393 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1203(2) 0.39676(11) 0.39511(13) 0.0121(5) Uani 1 1 d . . . . .
C10 C 0.0589(2) 0.34611(12) 0.43607(13) 0.0136(5) Uani 1 1 d . . . . .
C16 C 0.1985(3) 0.50609(12) 0.31048(14) 0.0171(5) Uani 1 1 d . . . . .
H16 H 0.223495 0.540699 0.280061 0.021 Uiso 1 1 calc R . . . .
C31 C 0.4630(3) 0.33180(13) 0.23474(15) 0.0226(6) Uani 1 1 d . . . . .
H31 H 0.383112 0.309093 0.221844 0.027 Uiso 1 1 calc R . . . .
C50 C 0.2559(3) 0.07794(12) 0.42851(15) 0.0176(5) Uani 1 1 d . . . . .
C12 C -0.1277(3) 0.41983(13) 0.46151(15) 0.0187(5) Uani 1 1 d . . . . .
H12 H -0.207397 0.427044 0.485712 0.022 Uiso 1 1 calc R . . . .
C13 C -0.0747(3) 0.46765(12) 0.42083(14) 0.0164(5) Uani 1 1 d . . . . .
C65 C 0.5104(3) 0.03741(13) 0.36130(15) 0.0219(6) Uani 1 1 d . . . . .
H65 H 0.432837 0.012623 0.369426 0.026 Uiso 1 1 calc R . . . .
C64 C 0.6130(3) 0.00983(15) 0.32580(17) 0.0279(6) Uani 1 1 d . . . . .
H64 H 0.605231 -0.033662 0.308801 0.034 Uiso 1 1 calc R . . . .
C60 C 0.5194(3) 0.10148(13) 0.38542(14) 0.0179(5) Uani 1 1 d . . . . .
C11 C -0.0608(3) 0.35891(12) 0.46681(14) 0.0163(5) Uani 1 1 d . . . . .
H11 H -0.100700 0.325013 0.493009 0.020 Uiso 1 1 calc R . . . .
C21 C 0.4260(3) 0.40810(13) 0.49639(15) 0.0205(5) Uani 1 1 d . . . . .
H21 H 0.361749 0.438207 0.477461 0.025 Uiso 1 1 calc R . . . .
C61 C 0.6346(3) 0.13653(14) 0.37307(17) 0.0255(6) Uani 1 1 d . . . . .
H61 H 0.641729 0.180517 0.388473 0.031 Uiso 1 1 calc R . . . .
C52 C 0.1747(3) -0.01851(15) 0.48590(18) 0.0288(7) Uani 1 1 d . . . . .
H52 H 0.175975 -0.047269 0.525965 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5866(3) 0.37664(15) 0.59048(16) 0.0269(6) Uani 1 1 d . . . . .
H23 H 0.630619 0.384845 0.636008 0.032 Uiso 1 1 calc R . . . .
C54 C 0.0876(3) 0.01150(15) 0.36825(17) 0.0280(6) Uani 1 1 d . . . . .
H54 H 0.029603 0.002905 0.327435 0.034 Uiso 1 1 calc R . . . .
C33 C 0.6675(3) 0.37911(15) 0.20125(17) 0.0300(7) Uani 1 1 d . . . . .
H33 H 0.727379 0.390073 0.165170 0.036 Uiso 1 1 calc R . . . .
C51 C 0.2570(3) 0.03536(13) 0.48733(16) 0.0222(6) Uani 1 1 d . . . . .
H51 H 0.314581 0.043511 0.528418 0.027 Uiso 1 1 calc R . . . .
C32 C 0.5512(3) 0.34678(14) 0.18276(17) 0.0286(7) Uani 1 1 d . . . . .
H32 H 0.531633 0.334708 0.134016 0.034 Uiso 1 1 calc R . . . .
C22 C 0.4934(3) 0.42047(15) 0.56210(17) 0.0281(6) Uani 1 1 d . . . . .
H22 H 0.475485 0.459237 0.587726 0.034 Uiso 1 1 calc R . . . .
C55 C 0.1686(3) 0.06612(14) 0.36925(16) 0.0219(6) Uani 1 1 d . . . . .
H55 H 0.164725 0.095420 0.329648 0.026 Uiso 1 1 calc R . . . .
C53 C 0.0909(3) -0.03061(15) 0.42673(18) 0.0301(7) Uani 1 1 d . . . . .
H53 H 0.035186 -0.067926 0.425835 0.036 Uiso 1 1 calc R . . . .
C34 C 0.6974(3) 0.39574(16) 0.27257(17) 0.0286(7) Uani 1 1 d . . . . .
H34 H 0.779184 0.416838 0.285416 0.034 Uiso 1 1 calc R . . . .
C63 C 0.7267(3) 0.04467(16) 0.31471(17) 0.0286(7) Uani 1 1 d . . . . .
H63 H 0.797266 0.024978 0.290456 0.034 Uiso 1 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
C49 C48 1.446(4) . ?
C49 C44 1.415(4) . ?
C49 C40 1.444(3) . ?
C46 C45 1.366(4) . ?
C46 C47 1.406(4) . ?
C48 C47 1.387(4) . ?
C48 P2 1.816(3) . ?
C45 C44 1.421(4) . ?
C45 C4 1.503(4) . ?
C3 C4 1.555(4) . ?
C3 C43 1.515(4) . ?
C44 C43 1.411(4) . ?
Sb1 Cu1 2.5805(4) . ?
Sb1 Cl1 2.4374(7) . ?
Sb1 C40 2.159(3) . ?
Sb1 C10 2.178(2) . ?
Cu1 P2 2.2606(7) . ?
Cu1 Cl2 2.2399(7) . ?
Cu1 P1 2.2536(7) . ?
P2 C50 1.821(3) . ?
P2 C60 1.830(3) . ?
P1 C18 1.829(2) . ?
P1 C30 1.824(3) . ?
P1 C20 1.825(3) . ?
C18 C17 1.389(3) . ?
C18 C19 1.439(3) . ?
C24 C25 1.387(4) . ?
C24 C23 1.388(4) . ?
C30 C35 1.386(4) . ?
C30 C31 1.395(4) . ?
C25 C20 1.399(4) . ?
C42 C41 1.410(4) . ?
C42 C43 1.361(4) . ?
C41 C40 1.388(4) . ?
C14 C15 1.413(3) . ?
C14 C19 1.418(3) . ?
C14 C13 1.416(4) . ?
C20 C21 1.392(4) . ?
C2 C15 1.511(3) . ?
C2 C1 1.541(4) . ?
C17 C16 1.406(3) . ?
C15 C16 1.356(4) . ?
C1 C13 1.515(3) . ?
C35 C34 1.383(4) . ?
C62 C61 1.389(4) . ?
C62 C63 1.378(4) . ?
C19 C10 1.446(3) . ?
C10 C11 1.384(4) . ?
C31 C32 1.378(4) . ?
C50 C51 1.399(4) . ?
C50 C55 1.395(4) . ?
C12 C13 1.364(4) . ?
C12 C11 1.423(4) . ?
C65 C64 1.375(4) . ?
C65 C60 1.392(4) . ?
C64 C63 1.374(4) . ?
C60 C61 1.393(4) . ?
C21 C22 1.390(4) . ?
C52 C51 1.382(4) . ?
C52 C53 1.374(5) . ?
C23 C22 1.385(4) . ?
C54 C55 1.387(4) . ?
C54 C53 1.388(5) . ?
C33 C32 1.374(5) . ?
C33 C34 1.387(5) . ?

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
C44 C49 C48 114.7(2) . . ?
C44 C49 C40 115.0(2) . . ?
C40 C49 C48 130.3(2) . . ?
C45 C46 C47 118.0(2) . . ?
C49 C48 P2 121.76(19) . . ?
C47 C48 C49 119.4(2) . . ?
C47 C48 P2 118.8(2) . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 C4 131.4(3) . . ?
C44 C45 C4 109.4(2) . . ?
C43 C3 C4 104.4(2) . . ?
C49 C44 C45 124.4(2) . . ?
C43 C44 C49 124.8(2) . . ?
C43 C44 C45 110.8(2) . . ?
C45 C4 C3 105.0(2) . . ?
C48 C47 C46 124.1(3) . . ?
Cl1 Sb1 Cu1 146.40(2) . . ?
C40 Sb1 Cu1 99.93(7) . . ?
C40 Sb1 Cl1 93.97(7) . . ?
C40 Sb1 C10 99.04(9) . . ?
C10 Sb1 Cu1 111.15(7) . . ?
C10 Sb1 Cl1 96.48(7) . . ?
P2 Cu1 Sb1 86.73(2) . . ?
Cl2 Cu1 Sb1 125.13(3) . . ?
Cl2 Cu1 P2 106.84(3) . . ?
Cl2 Cu1 P1 121.80(3) . . ?
P1 Cu1 Sb1 86.304(19) . . ?
P1 Cu1 P2 124.38(3) . . ?
C48 P2 Cu1 118.40(8) . . ?
C48 P2 C50 103.77(12) . . ?
C48 P2 C60 106.80(12) . . ?
C50 P2 Cu1 114.45(9) . . ?
C50 P2 C60 102.59(12) . . ?
C60 P2 Cu1 109.43(9) . . ?
C18 P1 Cu1 121.27(8) . . ?
C30 P1 Cu1 104.47(8) . . ?
C30 P1 C18 104.15(11) . . ?
C30 P1 C20 103.63(12) . . ?
C20 P1 Cu1 117.89(8) . . ?
C20 P1 C18 103.32(11) . . ?
C17 C18 P1 117.68(19) . . ?
C17 C18 C19 119.3(2) . . ?
C19 C18 P1 122.86(18) . . ?
C25 C24 C23 119.7(3) . . ?
C35 C30 P1 122.1(2) . . ?
C35 C30 C31 119.8(3) . . ?
C31 C30 P1 118.1(2) . . ?
C24 C25 C20 120.8(3) . . ?
C43 C42 C41 118.1(2) . . ?
C40 C41 C42 124.4(2) . . ?
C15 C14 C19 124.4(2) . . ?
C15 C14 C13 111.1(2) . . ?
C13 C14 C19 124.5(2) . . ?
C25 C20 P1 118.3(2) . . ?
C21 C20 P1 122.7(2) . . ?
C21 C20 C25 119.0(2) . . ?
C49 C40 Sb1 127.55(18) . . ?
C41 C40 C49 118.7(2) . . ?
C41 C40 Sb1 113.70(18) . . ?
C15 C2 C1 104.8(2) . . ?
C44 C43 C3 109.6(2) . . ?
C42 C43 C3 131.3(3) . . ?
C42 C43 C44 119.1(2) . . ?
C18 C17 C16 123.6(2) . . ?
C14 C15 C2 109.6(2) . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 C2 131.2(2) . . ?
C13 C1 C2 105.5(2) . . ?
C34 C35 C30 119.5(3) . . ?
C63 C62 C61 119.3(3) . . ?
C18 C19 C10 129.9(2) . . ?
C14 C19 C18 114.8(2) . . ?
C14 C19 C10 115.3(2) . . ?
C19 C10 Sb1 123.95(17) . . ?
C11 C10 Sb1 116.18(18) . . ?
C11 C10 C19 118.9(2) . . ?
C15 C16 C17 118.5(2) . . ?
C32 C31 C30 120.1(3) . . ?
C51 C50 P2 121.3(2) . . ?
C55 C50 P2 119.1(2) . . ?
C55 C50 C51 119.2(2) . . ?
C13 C12 C11 118.4(2) . . ?
C14 C13 C1 108.9(2) . . ?
C12 C13 C14 118.8(2) . . ?
C12 C13 C1 132.3(2) . . ?
C64 C65 C60 120.4(3) . . ?
C63 C64 C65 120.5(3) . . ?
C65 C60 P2 121.7(2) . . ?
C65 C60 C61 118.5(3) . . ?
C61 C60 P2 119.5(2) . . ?
C10 C11 C12 123.9(2) . . ?
C22 C21 C20 120.1(3) . . ?
C62 C61 C60 120.8(3) . . ?
C53 C52 C51 120.2(3) . . ?
C22 C23 C24 120.0(3) . . ?
C55 C54 C53 120.2(3) . . ?
C32 C33 C34 120.0(3) . . ?
C52 C51 C50 120.3(3) . . ?
C33 C32 C31 120.2(3) . . ?
C23 C22 C21 120.4(3) . . ?
C54 C55 C50 119.9(3) . . ?
C52 C53 C54 120.2(3) . . ?
C35 C34 C33 120.4(3) . . ?
C64 C63 C62 120.4(3) . . ?

_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_jbruenig140729_0m
_database_code_depnum_ccdc_archive 'CCDC 1863790'
_audit_update_record             
;
2019-02-05 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H54 P3 Sb, C H2 Cl2'
_chemical_formula_sum            'C73 H56 Cl2 P3 Sb'
_chemical_formula_weight         1218.73
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7393(3)
_cell_length_b                   14.4524(4)
_cell_length_c                   17.9442(5)
_cell_angle_alpha                74.971(2)
_cell_angle_beta                 79.706(2)
_cell_angle_gamma                63.9040(10)
_cell_volume                     2857.52(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0828 before and 0.0672 after correction. The Ratio of minimum to maximum transmission is 0.8435. 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    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            101962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10089
_reflns_number_total             13148
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+2.8166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C12(H12), C11(H11), C41(H41), C42(H42), C46(H46),
 C47(H47), C71(H71), C72(H72), C76(H76), C77(H77), C35(H35), C34(H34), C33(H33),
  C32(H32), C31(H31), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
 C65(H65), C64(H64), C63(H63), C62(H62), C61(H61), C55(H55), C54(H54), C53(H53),
  C52(H52), C51(H51), C85(H85), C84(H84), C83(H83), C82(H82), C81(H81),
 C95(H95), C94(H94), C93(H93), C92(H92), C91(H91)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C2 C 1.1169(3) 1.2369(2) 0.70398(18) 0.0287(7) Uani 1 1 d . . . . .
H2A H 1.194081 1.231771 0.677949 0.034 Uiso 1 1 calc R . . . .
H2B H 1.095971 1.278433 0.744607 0.034 Uiso 1 1 calc R . . . .
C1 C 1.0228(3) 1.2883(2) 0.64524(19) 0.0303(7) Uani 1 1 d . . . . .
H1A H 0.959432 1.353625 0.658770 0.036 Uiso 1 1 calc R . . . .
H1B H 1.057295 1.305487 0.592347 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5738(3) 1.0775(3) 0.39558(16) 0.0288(7) Uani 1 1 d . . . . .
H3A H 0.553227 1.026618 0.380631 0.035 Uiso 1 1 calc R . . . .
H3B H 0.612646 1.108861 0.349930 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4633(3) 1.1640(3) 0.42677(17) 0.0312(7) Uani 1 1 d . . . . .
H4A H 0.453375 1.234756 0.396359 0.037 Uiso 1 1 calc R . . . .
H4B H 0.392267 1.153552 0.424595 0.037 Uiso 1 1 calc R . . . .
C5 C 1.3897(3) 0.6147(3) 0.5567(2) 0.0427(9) Uani 1 1 d . . . . .
H5A H 1.451150 0.624388 0.576543 0.051 Uiso 1 1 calc R . . . .
H5B H 1.403746 0.622611 0.499801 0.051 Uiso 1 1 calc R . . . .
C6 C 1.3905(3) 0.5061(3) 0.5944(2) 0.0404(9) Uani 1 1 d . . . . .
H6A H 1.413553 0.461529 0.555572 0.048 Uiso 1 1 calc R . . . .
H6B H 1.445542 0.469639 0.635860 0.048 Uiso 1 1 calc R . . . .
C18 C 1.0889(2) 0.9405(2) 0.78190(15) 0.0168(5) Uani 1 1 d . . . . .
C17 C 1.1712(2) 0.9552(2) 0.81230(16) 0.0216(6) Uani 1 1 d . . . . .
H17 H 1.218786 0.899109 0.849567 0.026 Uiso 1 1 calc R . . . .
C16 C 1.1889(2) 1.0486(2) 0.79121(16) 0.0225(6) Uani 1 1 d . . . . .
H16 H 1.247179 1.055110 0.813319 0.027 Uiso 1 1 calc R . . . .
C15 C 1.1203(2) 1.1291(2) 0.73845(16) 0.0196(6) Uani 1 1 d . . . . .
C14 C 1.0356(2) 1.1165(2) 0.70601(15) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.9766(2) 1.2062(2) 0.65073(16) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.8954(3) 1.2046(2) 0.61164(18) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.854237 1.263741 0.573558 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8734(2) 1.1131(2) 0.62886(16) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.816509 1.113138 0.601088 0.026 Uiso 1 1 calc R . . . .
C10 C 0.9289(2) 1.02390(19) 0.68326(14) 0.0150(5) Uani 1 1 d . . . . .
C19 C 1.0163(2) 1.0233(2) 0.72481(14) 0.0142(5) Uani 1 1 d . . . . .
C40 C 0.7669(2) 0.9606(2) 0.60015(15) 0.0158(5) Uani 1 1 d . . . . .
C41 C 0.8175(2) 0.9169(2) 0.53563(16) 0.0214(6) Uani 1 1 d . . . . .
H41 H 0.894966 0.863237 0.537996 0.026 Uiso 1 1 calc R . . . .
C42 C 0.7623(2) 0.9463(2) 0.46650(16) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.801110 0.912095 0.424473 0.029 Uiso 1 1 calc R . . . .
C43 C 0.6524(2) 1.0245(2) 0.46129(15) 0.0210(6) Uani 1 1 d . . . . .
C44 C 0.5967(2) 1.0703(2) 0.52598(15) 0.0172(5) Uani 1 1 d . . . . .
C45 C 0.4853(2) 1.1519(2) 0.50951(16) 0.0230(6) Uani 1 1 d . . . . .
C46 C 0.4195(3) 1.2052(2) 0.56577(18) 0.0319(7) Uani 1 1 d . . . . .
H46 H 0.344183 1.260601 0.556546 0.038 Uiso 1 1 calc R . . . .
C47 C 0.4659(3) 1.1761(2) 0.63802(18) 0.0295(7) Uani 1 1 d . . . . .
H47 H 0.418530 1.212595 0.677413 0.035 Uiso 1 1 calc R . . . .
C48 C 0.5757(2) 1.0981(2) 0.65561(16) 0.0198(6) Uani 1 1 d . . . . .
C49 C 0.6486(2) 1.0409(2) 0.59708(15) 0.0154(5) Uani 1 1 d . . . . .
C70 C 1.0348(2) 0.8009(2) 0.63631(14) 0.0153(5) Uani 1 1 d . . . . .
C71 C 1.1030(2) 0.8518(2) 0.59386(15) 0.0206(6) Uani 1 1 d . . . . .
H71 H 1.069760 0.926543 0.584482 0.025 Uiso 1 1 calc R . . . .
C72 C 1.2191(2) 0.7997(2) 0.56358(17) 0.0258(7) Uani 1 1 d . . . . .
H72 H 1.260929 0.838806 0.533232 0.031 Uiso 1 1 calc R . . . .
C73 C 1.2698(2) 0.6932(3) 0.57837(17) 0.0257(7) Uani 1 1 d . . . . .
C74 C 1.2020(2) 0.6384(2) 0.61904(16) 0.0198(6) Uani 1 1 d . . . . .
C75 C 1.2656(2) 0.5294(2) 0.62745(17) 0.0269(7) Uani 1 1 d . . . . .
C76 C 1.2103(3) 0.4647(2) 0.65985(19) 0.0328(7) Uani 1 1 d . . . . .
H76 H 1.251656 0.390409 0.666771 0.039 Uiso 1 1 calc R . . . .
C77 C 1.0907(3) 0.5112(2) 0.68261(18) 0.0284(7) Uani 1 1 d . . . . .
H77 H 1.050974 0.466533 0.702065 0.034 Uiso 1 1 calc R . . . .
C78 C 1.0267(2) 0.6184(2) 0.67851(16) 0.0191(6) Uani 1 1 d . . . . .
C79 C 1.0831(2) 0.6883(2) 0.64620(15) 0.0159(5) Uani 1 1 d . . . . .
C30 C 1.2270(2) 0.7263(2) 0.83932(16) 0.0204(6) Uani 1 1 d . . . . .
C35 C 1.2612(3) 0.6821(2) 0.91407(18) 0.0306(7) Uani 1 1 d . . . . .
H35 H 1.204329 0.695569 0.956657 0.037 Uiso 1 1 calc R . . . .
C34 C 1.3781(3) 0.6182(3) 0.9273(2) 0.0404(8) Uani 1 1 d . . . . .
H34 H 1.400542 0.587901 0.978800 0.048 Uiso 1 1 calc R . . . .
C33 C 1.4615(3) 0.5984(3) 0.8662(2) 0.0401(9) Uani 1 1 d . . . . .
H33 H 1.541579 0.555629 0.875437 0.048 Uiso 1 1 calc R . . . .
C32 C 1.4286(3) 0.6410(2) 0.7915(2) 0.0350(8) Uani 1 1 d . . . . .
H32 H 1.485960 0.627421 0.749175 0.042 Uiso 1 1 calc R . . . .
C31 C 1.3121(3) 0.7036(2) 0.77795(18) 0.0275(7) Uani 1 1 d . . . . .
H31 H 1.289854 0.731310 0.726260 0.033 Uiso 1 1 calc R . . . .
C20 C 0.9894(2) 0.8237(2) 0.90525(16) 0.0218(6) Uani 1 1 d . . . . .
C21 C 0.9881(3) 0.8800(3) 0.9567(2) 0.0447(9) Uani 1 1 d . . . . .
H21 H 1.037990 0.915818 0.945805 0.054 Uiso 1 1 calc R . . . .
C22 C 0.9151(4) 0.8852(3) 1.0243(2) 0.0559(11) Uani 1 1 d . . . . .
H22 H 0.914651 0.925099 1.058986 0.067 Uiso 1 1 calc R . . . .
C23 C 0.8439(3) 0.8332(3) 1.0412(2) 0.0445(9) Uani 1 1 d . . . . .
H23 H 0.795502 0.835291 1.088186 0.053 Uiso 1 1 calc R . . . .
C24 C 0.8425(3) 0.7781(3) 0.9900(2) 0.0484(10) Uani 1 1 d . . . . .
H24 H 0.791690 0.743220 1.000867 0.058 Uiso 1 1 calc R . . . .
C25 C 0.9156(3) 0.7731(3) 0.92230(19) 0.0386(8) Uani 1 1 d . . . . .
H25 H 0.914633 0.734212 0.887264 0.046 Uiso 1 1 calc R . . . .
C60 C 0.5340(2) 1.1960(2) 0.78339(16) 0.0212(6) Uani 1 1 d . . . . .
C65 C 0.5733(3) 1.2750(3) 0.7656(2) 0.0371(8) Uani 1 1 d . . . . .
H65 H 0.646335 1.264163 0.736595 0.045 Uiso 1 1 calc R . . . .
C64 C 0.5078(3) 1.3695(3) 0.7892(2) 0.0497(10) Uani 1 1 d . . . . .
H64 H 0.536607 1.422637 0.776700 0.060 Uiso 1 1 calc R . . . .
C63 C 0.4016(3) 1.3870(3) 0.8306(2) 0.0477(10) Uani 1 1 d . . . . .
H63 H 0.357028 1.451828 0.847046 0.057 Uiso 1 1 calc R . . . .
C62 C 0.3604(3) 1.3103(3) 0.8479(2) 0.0429(9) Uani 1 1 d . . . . .
H62 H 0.286108 1.322605 0.875419 0.051 Uiso 1 1 calc R . . . .
C61 C 0.4264(3) 1.2151(2) 0.82547(19) 0.0328(7) Uani 1 1 d . . . . .
H61 H 0.397680 1.161911 0.839050 0.039 Uiso 1 1 calc R . . . .
C50 C 0.5687(2) 0.9829(2) 0.81256(16) 0.0207(6) Uani 1 1 d . . . . .
C55 C 0.5810(3) 0.9589(3) 0.89167(18) 0.0389(8) Uani 1 1 d . . . . .
H55 H 0.620694 0.988399 0.911761 0.047 Uiso 1 1 calc R . . . .
C54 C 0.5355(4) 0.8921(3) 0.9413(2) 0.0536(11) Uani 1 1 d . . . . .
H54 H 0.541294 0.878282 0.995472 0.064 Uiso 1 1 calc R . . . .
C53 C 0.4819(3) 0.8456(3) 0.9124(2) 0.0476(10) Uani 1 1 d . . . . .
H53 H 0.450867 0.799773 0.946529 0.057 Uiso 1 1 calc R . . . .
C52 C 0.4736(3) 0.8656(3) 0.8348(2) 0.0443(9) Uani 1 1 d . . . . .
H52 H 0.438646 0.832008 0.814604 0.053 Uiso 1 1 calc R . . . .
C51 C 0.5156(3) 0.9343(2) 0.7851(2) 0.0329(7) Uani 1 1 d . . . . .
H51 H 0.507951 0.948453 0.731136 0.039 Uiso 1 1 calc R . . . .
C80 C 0.8578(2) 0.6078(2) 0.80792(17) 0.0231(6) Uani 1 1 d . . . . .
C85 C 0.7495(3) 0.6471(3) 0.84711(19) 0.0388(8) Uani 1 1 d . . . . .
H85 H 0.685702 0.703196 0.820623 0.047 Uiso 1 1 calc R . . . .
C84 C 0.7324(3) 0.6057(3) 0.9251(2) 0.0459(9) Uani 1 1 d . . . . .
H84 H 0.656895 0.633861 0.951097 0.055 Uiso 1 1 calc R . . . .
C83 C 0.8213(4) 0.5263(3) 0.9642(2) 0.0477(9) Uani 1 1 d . . . . .
H83 H 0.808516 0.496772 1.017016 0.057 Uiso 1 1 calc R . . . .
C82 C 0.9307(4) 0.4887(4) 0.9262(2) 0.0705(14) Uani 1 1 d . . . . .
H82 H 0.994363 0.433848 0.953618 0.085 Uiso 1 1 calc R . . . .
C81 C 0.9502(3) 0.5294(3) 0.8486(2) 0.0503(10) Uani 1 1 d . . . . .
H81 H 1.026732 0.503384 0.823548 0.060 Uiso 1 1 calc R . . . .
C90 C 0.8263(2) 0.5969(2) 0.65610(16) 0.0205(6) Uani 1 1 d . . . . .
C95 C 0.7533(3) 0.5469(2) 0.69016(19) 0.0288(7) Uani 1 1 d . . . . .
H95 H 0.727982 0.543909 0.743501 0.035 Uiso 1 1 calc R . . . .
C94 C 0.7171(3) 0.5010(3) 0.6465(2) 0.0391(8) Uani 1 1 d . . . . .
H94 H 0.666590 0.467362 0.670398 0.047 Uiso 1 1 calc R . . . .
C93 C 0.7529(3) 0.5036(3) 0.5698(2) 0.0362(8) Uani 1 1 d . . . . .
H93 H 0.727930 0.471448 0.540726 0.043 Uiso 1 1 calc R . . . .
C92 C 0.8257(3) 0.5533(2) 0.53460(19) 0.0355(8) Uani 1 1 d . . . . .
H92 H 0.850864 0.555685 0.481288 0.043 Uiso 1 1 calc R . . . .
C91 C 0.8613(3) 0.5994(2) 0.57748(18) 0.0303(7) Uani 1 1 d . . . . .
H91 H 0.910893 0.633718 0.552986 0.036 Uiso 1 1 calc R . . . .
P1 P 1.07684(6) 0.81358(5) 0.81270(4) 0.01763(15) Uani 1 1 d . . . . .
P2 P 0.62888(6) 1.07288(6) 0.75081(4) 0.01837(15) Uani 1 1 d . . . . .
P3 P 0.86871(6) 0.67061(5) 0.70545(4) 0.01869(15) Uani 1 1 d . . . . .
Sb1 Sb 0.87525(2) 0.89410(2) 0.69985(2) 0.01354(5) Uani 1 1 d . . . . .
Cl1 Cl 0.73932(12) 1.15554(13) 0.93949(8) 0.0934(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82933(15) 1.30074(15) 0.84257(11) 0.1222(6) Uani 1 1 d . . . . .
C7 C 0.8339(5) 1.1740(5) 0.8608(3) 0.0936(19) Uani 1 1 d . . . . .
H7A H 0.811918 1.163167 0.814588 0.112 Uiso 1 1 calc R . . . .
H7B H 0.914766 1.121290 0.870998 0.112 Uiso 1 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
C2 C1 1.537(4) . ?
C2 C15 1.504(4) . ?
C1 C13 1.515(4) . ?
C3 C4 1.546(4) . ?
C3 C43 1.503(4) . ?
C4 C45 1.511(4) . ?
C5 C6 1.536(5) . ?
C5 C73 1.504(4) . ?
C6 C75 1.514(4) . ?
C18 C17 1.379(4) . ?
C18 C19 1.437(4) . ?
C18 P1 1.840(3) . ?
C17 C16 1.411(4) . ?
C16 C15 1.357(4) . ?
C15 C14 1.410(4) . ?
C14 C13 1.405(4) . ?
C14 C19 1.420(3) . ?
C13 C12 1.361(4) . ?
C12 C11 1.416(4) . ?
C11 C10 1.381(4) . ?
C10 C19 1.442(3) . ?
C10 Sb1 2.200(2) . ?
C40 C41 1.382(4) . ?
C40 C49 1.442(4) . ?
C40 Sb1 2.203(3) . ?
C41 C42 1.410(4) . ?
C42 C43 1.359(4) . ?
C43 C44 1.407(4) . ?
C44 C45 1.410(4) . ?
C44 C49 1.421(4) . ?
C45 C46 1.359(4) . ?
C46 C47 1.407(4) . ?
C47 C48 1.384(4) . ?
C48 C49 1.440(4) . ?
C48 P2 1.839(3) . ?
C70 C71 1.382(4) . ?
C70 C79 1.438(4) . ?
C70 Sb1 2.192(2) . ?
C71 C72 1.412(4) . ?
C72 C73 1.353(4) . ?
C73 C74 1.409(4) . ?
C74 C75 1.400(4) . ?
C74 C79 1.417(3) . ?
C75 C76 1.363(4) . ?
C76 C77 1.399(4) . ?
C77 C78 1.386(4) . ?
C78 C79 1.435(4) . ?
C78 P3 1.833(3) . ?
C30 C35 1.385(4) . ?
C30 C31 1.394(4) . ?
C30 P1 1.835(3) . ?
C35 C34 1.389(4) . ?
C34 C33 1.376(5) . ?
C33 C32 1.377(5) . ?
C32 C31 1.383(4) . ?
C20 C21 1.373(4) . ?
C20 C25 1.378(4) . ?
C20 P1 1.828(3) . ?
C21 C22 1.388(5) . ?
C22 C23 1.364(5) . ?
C23 C24 1.369(5) . ?
C24 C25 1.389(5) . ?
C60 C65 1.383(4) . ?
C60 C61 1.390(4) . ?
C60 P2 1.833(3) . ?
C65 C64 1.384(4) . ?
C64 C63 1.372(5) . ?
C63 C62 1.370(5) . ?
C62 C61 1.382(4) . ?
C50 C55 1.392(4) . ?
C50 C51 1.381(4) . ?
C50 P2 1.826(3) . ?
C55 C54 1.387(5) . ?
C54 C53 1.377(5) . ?
C53 C52 1.362(5) . ?
C52 C51 1.381(5) . ?
C80 C85 1.375(4) . ?
C80 C81 1.381(4) . ?
C80 P3 1.838(3) . ?
C85 C84 1.391(5) . ?
C84 C83 1.348(5) . ?
C83 C82 1.375(6) . ?
C82 C81 1.388(5) . ?
C90 C95 1.385(4) . ?
C90 C91 1.398(4) . ?
C90 P3 1.838(3) . ?
C95 C94 1.391(4) . ?
C94 C93 1.368(5) . ?
C93 C92 1.385(5) . ?
C92 C91 1.377(4) . ?
Cl1 C7 1.730(5) . ?
Cl2 C7 1.752(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
C15 C2 C1 105.6(2) . . ?
C13 C1 C2 104.6(2) . . ?
C43 C3 C4 105.2(2) . . ?
C45 C4 C3 104.7(2) . . ?
C73 C5 C6 105.5(3) . . ?
C75 C6 C5 104.5(3) . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 P1 119.5(2) . . ?
C19 C18 P1 120.90(19) . . ?
C18 C17 C16 123.7(3) . . ?
C15 C16 C17 118.1(2) . . ?
C16 C15 C2 131.4(3) . . ?
C16 C15 C14 119.5(2) . . ?
C14 C15 C2 109.1(2) . . ?
C15 C14 C19 124.1(2) . . ?
C13 C14 C15 111.3(2) . . ?
C13 C14 C19 124.6(2) . . ?
C14 C13 C1 109.4(2) . . ?
C12 C13 C1 132.1(3) . . ?
C12 C13 C14 118.4(2) . . ?
C13 C12 C11 118.7(3) . . ?
C10 C11 C12 124.5(3) . . ?
C11 C10 C19 117.8(2) . . ?
C11 C10 Sb1 116.88(18) . . ?
C19 C10 Sb1 125.31(18) . . ?
C18 C19 C10 129.1(2) . . ?
C14 C19 C18 114.9(2) . . ?
C14 C19 C10 116.0(2) . . ?
C41 C40 C49 117.7(2) . . ?
C41 C40 Sb1 115.61(19) . . ?
C49 C40 Sb1 126.65(18) . . ?
C40 C41 C42 124.7(3) . . ?
C43 C42 C41 118.6(3) . . ?
C42 C43 C3 131.6(3) . . ?
C42 C43 C44 118.7(2) . . ?
C44 C43 C3 109.7(2) . . ?
C43 C44 C45 111.0(2) . . ?
C43 C44 C49 124.1(2) . . ?
C45 C44 C49 124.8(2) . . ?
C44 C45 C4 109.5(3) . . ?
C46 C45 C4 131.8(3) . . ?
C46 C45 C44 118.7(3) . . ?
C45 C46 C47 118.4(3) . . ?
C48 C47 C46 124.5(3) . . ?
C47 C48 C49 118.8(3) . . ?
C47 C48 P2 120.0(2) . . ?
C49 C48 P2 121.14(19) . . ?
C44 C49 C40 116.1(2) . . ?
C44 C49 C48 114.8(2) . . ?
C48 C49 C40 129.1(2) . . ?
C71 C70 C79 117.6(2) . . ?
C71 C70 Sb1 117.14(19) . . ?
C79 C70 Sb1 124.34(18) . . ?
C70 C71 C72 124.1(3) . . ?
C73 C72 C71 119.1(3) . . ?
C72 C73 C5 132.6(3) . . ?
C72 C73 C74 118.5(3) . . ?
C74 C73 C5 108.8(3) . . ?
C73 C74 C79 123.8(3) . . ?
C75 C74 C73 111.7(2) . . ?
C75 C74 C79 124.5(3) . . ?
C74 C75 C6 109.1(3) . . ?
C76 C75 C6 131.5(3) . . ?
C76 C75 C74 119.4(3) . . ?
C75 C76 C77 117.9(3) . . ?
C78 C77 C76 124.1(3) . . ?
C77 C78 C79 119.2(2) . . ?
C77 C78 P3 120.0(2) . . ?
C79 C78 P3 120.56(19) . . ?
C74 C79 C70 116.4(2) . . ?
C74 C79 C78 114.7(2) . . ?
C78 C79 C70 128.9(2) . . ?
C35 C30 C31 118.4(3) . . ?
C35 C30 P1 125.6(2) . . ?
C31 C30 P1 116.0(2) . . ?
C30 C35 C34 120.5(3) . . ?
C33 C34 C35 120.4(3) . . ?
C34 C33 C32 119.7(3) . . ?
C33 C32 C31 120.2(3) . . ?
C32 C31 C30 120.7(3) . . ?
C21 C20 C25 118.3(3) . . ?
C21 C20 P1 125.7(2) . . ?
C25 C20 P1 116.0(2) . . ?
C20 C21 C22 120.9(3) . . ?
C23 C22 C21 120.3(3) . . ?
C22 C23 C24 119.6(3) . . ?
C23 C24 C25 120.0(3) . . ?
C20 C25 C24 120.9(3) . . ?
C65 C60 C61 117.7(3) . . ?
C65 C60 P2 117.5(2) . . ?
C61 C60 P2 124.8(2) . . ?
C60 C65 C64 121.1(3) . . ?
C63 C64 C65 120.4(3) . . ?
C62 C63 C64 119.4(3) . . ?
C63 C62 C61 120.4(3) . . ?
C62 C61 C60 121.1(3) . . ?
C55 C50 P2 117.9(2) . . ?
C51 C50 C55 118.2(3) . . ?
C51 C50 P2 123.9(2) . . ?
C54 C55 C50 120.2(3) . . ?
C53 C54 C55 120.3(4) . . ?
C52 C53 C54 119.7(3) . . ?
C53 C52 C51 120.4(3) . . ?
C52 C51 C50 121.1(3) . . ?
C85 C80 C81 118.4(3) . . ?
C85 C80 P3 116.3(2) . . ?
C81 C80 P3 125.2(2) . . ?
C80 C85 C84 120.8(3) . . ?
C83 C84 C85 121.0(3) . . ?
C84 C83 C82 118.7(3) . . ?
C83 C82 C81 121.3(4) . . ?
C80 C81 C82 119.7(4) . . ?
C95 C90 C91 117.9(3) . . ?
C95 C90 P3 124.0(2) . . ?
C91 C90 P3 117.8(2) . . ?
C90 C95 C94 120.2(3) . . ?
C93 C94 C95 121.1(3) . . ?
C94 C93 C92 119.6(3) . . ?
C91 C92 C93 119.5(3) . . ?
C92 C91 C90 121.7(3) . . ?
C30 P1 C18 100.13(12) . . ?
C20 P1 C18 103.48(12) . . ?
C20 P1 C30 104.40(13) . . ?
C60 P2 C48 101.83(12) . . ?
C50 P2 C48 103.80(13) . . ?
C50 P2 C60 101.25(12) . . ?
C78 P3 C80 103.98(13) . . ?
C78 P3 C90 100.01(12) . . ?
C90 P3 C80 103.01(13) . . ?
C10 Sb1 C40 96.47(9) . . ?
C70 Sb1 C10 92.63(9) . . ?
C70 Sb1 C40 94.89(9) . . ?
Cl1 C7 Cl2 111.2(3) . . ?

_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_boidolj150527_0m
_database_code_depnum_ccdc_archive 'CCDC 1863793'
_audit_update_record             
;
2019-02-05 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Cl3 P2 Pt Sb, C H2 Cl2'
_chemical_formula_sum            'C49 H38 Cl5 P2 Pt Sb'
_chemical_formula_weight         1182.82
_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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8968(3)
_cell_length_b                   11.9863(3)
_cell_length_c                   18.9047(4)
_cell_angle_alpha                71.5210(10)
_cell_angle_beta                 85.8310(10)
_cell_angle_gamma                63.6130(10)
_cell_volume                     2283.02(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    4.049
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0984 before and 0.0449 after correction. The Ratio of minimum to maximum transmission is 0.7309. 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    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            144761
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12488
_reflns_number_total             13398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.654
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+6.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates and stretchable bonds:
 C25(H25), C42(H42), C41(H41), C35(H35), C31(H31), C11(H11), C46(H46),
 C17(H17), C21(H21), C47(H47), C16(H16), C24(H24), C12(H12), C32(H32), C33(H33),
  C34(H34), C65(H65), C23(H23), C22(H22), C61(H61), C64(H64), C62(H62),
 C63(H63), C55(H55), C51(H51), C54(H54), C53(H53), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pt1 Pt 0.86745(2) 0.25686(2) 0.26729(2) 0.00924(4) Uani 1 1 d . . . . .
Sb1 Sb 0.64241(2) 0.32500(2) 0.27901(2) 0.00840(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56579(7) 0.53606(6) 0.17103(4) 0.01434(12) Uani 1 1 d . . . . .
P1 P 0.85490(7) 0.40513(7) 0.32544(4) 0.00970(12) Uani 1 1 d . . . . .
P2 P 0.85898(6) 0.14640(7) 0.18860(4) 0.00936(12) Uani 1 1 d . . . . .
Cl1 Cl 0.67255(7) 0.12439(7) 0.39085(4) 0.01736(13) Uani 1 1 d . . . . .
C49 C 0.6191(3) 0.1354(3) 0.21087(15) 0.0105(5) Uani 1 1 d . . . . .
C45 C 0.5953(3) -0.0464(3) 0.18668(17) 0.0138(5) Uani 1 1 d . . . . .
C48 C 0.7509(3) 0.0719(3) 0.19931(16) 0.0113(5) Uani 1 1 d . . . . .
C20 C 0.9228(3) 0.3235(3) 0.42213(16) 0.0122(5) Uani 1 1 d . . . . .
C25 C 0.9110(3) 0.3935(3) 0.47106(17) 0.0150(5) Uani 1 1 d . . . . .
H25 H 0.863(2) 0.489(4) 0.4546(7) 0.018 Uiso 1 1 calc GR . . . .
C18 C 0.7065(3) 0.5423(3) 0.33366(16) 0.0117(5) Uani 1 1 d . . . . .
C40 C 0.5487(3) 0.2543(3) 0.22879(15) 0.0104(5) Uani 1 1 d . . . . .
C19 C 0.5921(3) 0.5323(3) 0.35438(15) 0.0108(5) Uani 1 1 d . . . . .
C42 C 0.3494(3) 0.2434(3) 0.21901(16) 0.0131(5) Uani 1 1 d . . . . .
H42 H 0.265(4) 0.2811(17) 0.21871(16) 0.016 Uiso 1 1 calc GR . . . .
C41 C 0.4196(3) 0.3059(3) 0.23060(16) 0.0129(5) Uani 1 1 d . . . . .
H41 H 0.3754(19) 0.388(3) 0.2402(4) 0.015 Uiso 1 1 calc GR . . . .
C14 C 0.5055(3) 0.6272(3) 0.38537(15) 0.0114(5) Uani 1 1 d . . . . .
C15 C 0.5199(3) 0.7355(3) 0.38994(16) 0.0139(5) Uani 1 1 d . . . . .
C35 C 0.9218(3) 0.5410(3) 0.19611(17) 0.0154(5) Uani 1 1 d . . . . .
H35 H 0.857(3) 0.5340(4) 0.1714(11) 0.018 Uiso 1 1 calc GR . . . .
C31 C 1.0398(3) 0.4965(3) 0.30835(18) 0.0158(5) Uani 1 1 d . . . . .
H31 H 1.0584(9) 0.4582(17) 0.362(2) 0.019 Uiso 1 1 calc GR . . . .
C30 C 0.9468(3) 0.4870(3) 0.27392(16) 0.0123(5) Uani 1 1 d . . . . .
C10 C 0.5506(3) 0.4402(3) 0.34760(15) 0.0111(5) Uani 1 1 d . . . . .
C11 C 0.4430(3) 0.4378(3) 0.37833(16) 0.0139(5) Uani 1 1 d . . . . .
H11 H 0.4205(10) 0.373(3) 0.3748(2) 0.017 Uiso 1 1 calc GR . . . .
C46 C 0.7214(3) -0.1083(3) 0.17955(19) 0.0172(6) Uani 1 1 d . . . . .
H46 H 0.7583(16) -0.192(4) 0.1709(4) 0.021 Uiso 1 1 calc GR . . . .
C17 C 0.7165(3) 0.6520(3) 0.33682(17) 0.0140(5) Uani 1 1 d . . . . .
H17 H 0.785(3) 0.6605(5) 0.3214(7) 0.017 Uiso 1 1 calc GR . . . .
C21 C 0.9881(3) 0.1868(3) 0.44732(18) 0.0173(6) Uani 1 1 d . . . . .
H21 H 0.9941(4) 0.143(2) 0.4174(15) 0.021 Uiso 1 1 calc GR . . . .
C47 C 0.7963(3) -0.0473(3) 0.18514(18) 0.0152(5) Uani 1 1 d . . . . .
H47 H 0.875(4) -0.0862(19) 0.1794(3) 0.018 Uiso 1 1 calc GR . . . .
C44 C 0.5462(3) 0.0731(3) 0.20259(15) 0.0115(5) Uani 1 1 d . . . . .
C43 C 0.4147(3) 0.1228(3) 0.20816(16) 0.0132(5) Uani 1 1 d . . . . .
C16 C 0.6235(3) 0.7507(3) 0.36327(17) 0.0157(5) Uani 1 1 d . . . . .
H16 H 0.6324(5) 0.820(3) 0.36250(17) 0.019 Uiso 1 1 calc GR . . . .
C24 C 0.9685(3) 0.3268(3) 0.54343(18) 0.0192(6) Uani 1 1 d . . . . .
H24 H 0.9624(4) 0.372(2) 0.5747(16) 0.023 Uiso 1 1 calc GR . . . .
C12 C 0.3646(3) 0.5279(3) 0.41496(17) 0.0161(6) Uani 1 1 d . . . . .
H12 H 0.295(3) 0.5209(4) 0.4378(10) 0.019 Uiso 1 1 calc GR . . . .
C13 C 0.3941(3) 0.6258(3) 0.41578(16) 0.0143(5) Uani 1 1 d . . . . .
C32 C 1.1063(3) 0.5614(3) 0.2657(2) 0.0195(6) Uani 1 1 d . . . . .
H32 H 1.164(3) 0.5689(5) 0.2878(11) 0.023 Uiso 1 1 calc GR . . . .
C33 C 1.0820(3) 0.6142(3) 0.1890(2) 0.0213(6) Uani 1 1 d . . . . .
H33 H 1.129(2) 0.658(2) 0.1597(14) 0.026 Uiso 1 1 calc GR . . . .
C34 C 0.9895(3) 0.6044(3) 0.15420(18) 0.0204(6) Uani 1 1 d . . . . .
H34 H 0.9732(9) 0.6396(18) 0.104(3) 0.024 Uiso 1 1 calc GR . . . .
C3 C 0.3716(3) 0.0257(3) 0.20077(19) 0.0168(6) Uani 1 1 d . . . . .
H3A H 0.301225 0.068877 0.161537 0.020 Uiso 1 1 calc R . . . .
H3B H 0.343785 -0.014002 0.248711 0.020 Uiso 1 1 calc R . . . .
C60 C 1.0104(3) 0.0212(3) 0.17544(17) 0.0124(5) Uani 1 1 d . . . . .
C65 C 1.0897(3) -0.0743(3) 0.23813(18) 0.0160(5) Uani 1 1 d . . . . .
H65 H 1.0653(12) -0.0733(3) 0.286(2) 0.019 Uiso 1 1 calc GR . . . .
C4 C 0.4893(3) -0.0796(3) 0.17879(18) 0.0168(6) Uani 1 1 d . . . . .
H4A H 0.507370 -0.168823 0.212552 0.020 Uiso 1 1 calc R . . . .
H4B H 0.476664 -0.075484 0.126665 0.020 Uiso 1 1 calc R . . . .
C2 C 0.4094(3) 0.8151(3) 0.42615(18) 0.0191(6) Uani 1 1 d . . . . .
H2A H 0.360931 0.904853 0.391171 0.023 Uiso 1 1 calc R . . . .
H2B H 0.438304 0.821629 0.471831 0.023 Uiso 1 1 calc R . . . .
C1 C 0.3276(3) 0.7399(3) 0.44594(18) 0.0186(6) Uani 1 1 d . . . . .
H1A H 0.323363 0.708231 0.500746 0.022 Uiso 1 1 calc R . . . .
H1B H 0.241056 0.796922 0.421854 0.022 Uiso 1 1 calc R . . . .
C23 C 1.0351(3) 0.1911(3) 0.56761(18) 0.0216(6) Uani 1 1 d . . . . .
H23 H 1.072(2) 0.149(2) 0.613(2) 0.026 Uiso 1 1 calc GR . . . .
C22 C 1.0435(3) 0.1212(3) 0.5198(2) 0.0229(7) Uani 1 1 d . . . . .
H22 H 1.089(2) 0.025(5) 0.5373(8) 0.028 Uiso 1 1 calc GR . . . .
C61 C 1.0481(3) 0.0200(3) 0.10406(18) 0.0174(6) Uani 1 1 d . . . . .
H61 H 0.992(2) 0.088(3) 0.0590(19) 0.021 Uiso 1 1 calc GR . . . .
C50 C 0.8093(3) 0.2736(3) 0.09778(16) 0.0138(5) Uani 1 1 d . . . . .
C64 C 1.2050(3) -0.1711(3) 0.2291(2) 0.0204(6) Uani 1 1 d . . . . .
H64 H 1.261(2) -0.240(3) 0.274(2) 0.024 Uiso 1 1 calc GR . . . .
C62 C 1.1649(3) -0.0768(3) 0.0957(2) 0.0227(7) Uani 1 1 d . . . . .
H62 H 1.1931(13) -0.0770(3) 0.043(2) 0.027 Uiso 1 1 calc GR . . . .
C63 C 1.2425(3) -0.1723(3) 0.1581(2) 0.0226(7) Uani 1 1 d . . . . .
H63 H 1.319(4) -0.236(3) 0.1524(4) 0.027 Uiso 1 1 calc GR . . . .
C55 C 0.8739(3) 0.3498(3) 0.07512(18) 0.0191(6) Uani 1 1 d . . . . .
H55 H 0.938(3) 0.3344(8) 0.1044(15) 0.023 Uiso 1 1 calc GR . . . .
C51 C 0.7085(3) 0.2980(3) 0.05175(17) 0.0195(6) Uani 1 1 d . . . . .
H51 H 0.660(2) 0.240(2) 0.0685(7) 0.023 Uiso 1 1 calc GR . . . .
C54 C 0.8380(4) 0.4500(4) 0.0068(2) 0.0271(7) Uani 1 1 d . . . . .
H54 H 0.881(2) 0.499(3) -0.0082(8) 0.033 Uiso 1 1 calc GR . . . .
C53 C 0.7376(4) 0.4753(4) -0.0384(2) 0.0309(8) Uani 1 1 d . . . . .
H53 H 0.7158(14) 0.537(4) -0.079(3) 0.037 Uiso 1 1 calc GR . . . .
C52 C 0.6726(4) 0.3998(4) -0.01651(19) 0.0270(7) Uani 1 1 d . . . . .
H52 H 0.602(4) 0.4176(10) -0.0485(16) 0.032 Uiso 1 1 calc GR . . . .
Cl5 Cl 0.5149(2) 0.1552(2) 0.00325(8) 0.0760(5) Uani 1 1 d . . . . .
Cl4 Cl 0.25410(19) 0.19984(18) 0.00545(10) 0.0754(5) Uani 1 1 d . . . . .
C5 C 0.3570(7) 0.2418(9) -0.0332(6) 0.099(3) Uani 1 1 d . . . . .
H5A H 0.328407 0.334336 -0.035729 0.119 Uiso 1 1 calc R . . . .
H5B H 0.356012 0.241342 -0.085377 0.119 Uiso 1 1 calc R . . . .
Cl3 Cl 1.08856(6) 0.18225(7) 0.26664(4) 0.01256(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Sb1 2.4430(2) . ?
Pt1 P1 2.3169(7) . ?
Pt1 P2 2.3163(7) . ?
Pt1 Cl3 2.3729(6) . ?
Sb1 Cl2 2.5190(7) . ?
Sb1 Cl1 2.5499(7) . ?
Sb1 C40 2.090(3) . ?
Sb1 C10 2.091(3) . ?
P1 C20 1.825(3) . ?
P1 C18 1.840(3) . ?
P1 C30 1.817(3) . ?
P2 C48 1.833(3) . ?
P2 C60 1.824(3) . ?
P2 C50 1.819(3) . ?
C49 C48 1.443(4) . ?
C49 C40 1.432(4) . ?
C49 C44 1.417(4) . ?
C45 C46 1.366(4) . ?
C45 C44 1.409(4) . ?
C45 C4 1.511(4) . ?
C48 C47 1.393(4) . ?
C20 C25 1.396(4) . ?
C20 C21 1.394(4) . ?
C25 C24 1.391(4) . ?
C18 C19 1.435(4) . ?
C18 C17 1.391(4) . ?
C40 C41 1.380(4) . ?
C19 C14 1.411(4) . ?
C19 C10 1.435(4) . ?
C42 C41 1.412(4) . ?
C42 C43 1.379(4) . ?
C14 C15 1.411(4) . ?
C14 C13 1.411(4) . ?
C15 C16 1.363(4) . ?
C15 C2 1.508(4) . ?
C35 C30 1.400(4) . ?
C35 C34 1.386(4) . ?
C31 C30 1.387(4) . ?
C31 C32 1.392(4) . ?
C10 C11 1.375(4) . ?
C11 C12 1.414(4) . ?
C46 C47 1.407(4) . ?
C17 C16 1.416(4) . ?
C21 C22 1.385(4) . ?
C44 C43 1.414(4) . ?
C43 C3 1.510(4) . ?
C24 C23 1.385(5) . ?
C12 C13 1.371(4) . ?
C13 C1 1.513(4) . ?
C32 C33 1.380(5) . ?
C33 C34 1.388(5) . ?
C3 C4 1.551(4) . ?
C60 C65 1.395(4) . ?
C60 C61 1.393(4) . ?
C65 C64 1.390(4) . ?
C2 C1 1.553(5) . ?
C23 C22 1.386(5) . ?
C61 C62 1.398(4) . ?
C50 C55 1.392(4) . ?
C50 C51 1.400(4) . ?
C64 C63 1.386(5) . ?
C62 C63 1.385(5) . ?
C55 C54 1.390(5) . ?
C51 C52 1.398(5) . ?
C54 C53 1.383(6) . ?
C53 C52 1.387(6) . ?
Cl5 C5 1.755(8) . ?
Cl4 C5 1.572(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 Sb1 88.796(18) . . ?
P1 Pt1 Cl3 89.65(2) . . ?
P2 Pt1 Sb1 87.900(18) . . ?
P2 Pt1 P1 168.36(3) . . ?
P2 Pt1 Cl3 94.46(2) . . ?
Cl3 Pt1 Sb1 175.327(19) . . ?
Pt1 Sb1 Cl2 96.954(17) . . ?
Pt1 Sb1 Cl1 94.682(19) . . ?
Cl2 Sb1 Cl1 168.36(3) . . ?
C40 Sb1 Pt1 119.92(8) . . ?
C40 Sb1 Cl2 90.92(8) . . ?
C40 Sb1 Cl1 83.03(8) . . ?
C40 Sb1 C10 121.01(11) . . ?
C10 Sb1 Pt1 118.83(8) . . ?
C10 Sb1 Cl2 86.98(8) . . ?
C10 Sb1 Cl1 87.64(8) . . ?
C20 P1 Pt1 112.02(10) . . ?
C20 P1 C18 102.28(13) . . ?
C18 P1 Pt1 123.78(9) . . ?
C30 P1 Pt1 106.58(9) . . ?
C30 P1 C20 107.96(13) . . ?
C30 P1 C18 103.16(13) . . ?
C48 P2 Pt1 122.50(9) . . ?
C60 P2 Pt1 115.22(10) . . ?
C60 P2 C48 104.91(13) . . ?
C50 P2 Pt1 103.08(10) . . ?
C50 P2 C48 104.78(13) . . ?
C50 P2 C60 104.44(13) . . ?
C40 C49 C48 129.9(3) . . ?
C44 C49 C48 116.1(2) . . ?
C44 C49 C40 114.0(2) . . ?
C46 C45 C44 118.7(3) . . ?
C46 C45 C4 131.9(3) . . ?
C44 C45 C4 109.3(2) . . ?
C49 C48 P2 124.8(2) . . ?
C47 C48 P2 116.7(2) . . ?
C47 C48 C49 117.9(3) . . ?
C25 C20 P1 122.1(2) . . ?
C21 C20 P1 118.4(2) . . ?
C21 C20 C25 119.5(3) . . ?
C24 C25 C20 119.8(3) . . ?
C19 C18 P1 124.6(2) . . ?
C17 C18 P1 115.6(2) . . ?
C17 C18 C19 118.1(3) . . ?
C49 C40 Sb1 119.55(19) . . ?
C41 C40 Sb1 117.6(2) . . ?
C41 C40 C49 121.0(3) . . ?
C18 C19 C10 129.7(3) . . ?
C14 C19 C18 116.2(3) . . ?
C14 C19 C10 114.2(3) . . ?
C43 C42 C41 117.7(3) . . ?
C40 C41 C42 123.1(3) . . ?
C19 C14 C15 124.1(3) . . ?
C13 C14 C19 124.4(3) . . ?
C13 C14 C15 111.5(3) . . ?
C14 C15 C2 109.1(3) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C2 132.1(3) . . ?
C34 C35 C30 119.7(3) . . ?
C30 C31 C32 120.0(3) . . ?
C35 C30 P1 117.5(2) . . ?
C31 C30 P1 122.8(2) . . ?
C31 C30 C35 119.7(3) . . ?
C19 C10 Sb1 119.2(2) . . ?
C11 C10 Sb1 119.5(2) . . ?
C11 C10 C19 120.9(3) . . ?
C10 C11 C12 122.7(3) . . ?
C45 C46 C47 118.6(3) . . ?
C18 C17 C16 124.0(3) . . ?
C22 C21 C20 120.2(3) . . ?
C48 C47 C46 124.3(3) . . ?
C45 C44 C49 124.2(3) . . ?
C45 C44 C43 111.0(2) . . ?
C43 C44 C49 124.8(3) . . ?
C42 C43 C44 119.0(3) . . ?
C42 C43 C3 131.5(3) . . ?
C44 C43 C3 109.5(3) . . ?
C15 C16 C17 118.3(3) . . ?
C23 C24 C25 120.3(3) . . ?
C13 C12 C11 118.0(3) . . ?
C14 C13 C1 109.5(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 C1 131.3(3) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C34 119.9(3) . . ?
C35 C34 C33 120.3(3) . . ?
C43 C3 C4 104.4(2) . . ?
C65 C60 P2 119.2(2) . . ?
C61 C60 P2 121.1(2) . . ?
C61 C60 C65 119.7(3) . . ?
C64 C65 C60 119.9(3) . . ?
C45 C4 C3 105.0(2) . . ?
C15 C2 C1 105.4(2) . . ?
C13 C1 C2 104.5(2) . . ?
C24 C23 C22 119.9(3) . . ?
C21 C22 C23 120.2(3) . . ?
C60 C61 C62 119.8(3) . . ?
C55 C50 P2 117.6(2) . . ?
C55 C50 C51 119.9(3) . . ?
C51 C50 P2 122.5(2) . . ?
C63 C64 C65 120.4(3) . . ?
C63 C62 C61 120.3(3) . . ?
C62 C63 C64 119.9(3) . . ?
C54 C55 C50 119.8(3) . . ?
C52 C51 C50 119.7(3) . . ?
C53 C54 C55 120.4(3) . . ?
C54 C53 C52 120.3(3) . . ?
C53 C52 C51 119.9(3) . . ?
Cl4 C5 Cl5 121.5(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.083 0.125 0.944 7.3 0.5 ?
2 -0.083 0.875 0.056 7.3 0.0 ?
3 0.500 0.000 0.500 159.8 45.5 ?


_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_boidolj150508_0m
_database_code_depnum_ccdc_archive 'CCDC 1863792'
_audit_update_record             
;
2019-02-05 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Cl3 P2 Pd Sb, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H40 Cl7 P2 Pd Sb'
_chemical_formula_weight         1179.06
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1296(4)
_cell_length_b                   11.3396(3)
_cell_length_c                   19.0130(6)
_cell_angle_alpha                85.7200(10)
_cell_angle_beta                 85.3710(10)
_cell_angle_gamma                74.4950(10)
_cell_volume                     2301.15(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      38.50
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0599 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.9238. 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    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            162951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.581
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21954
_reflns_number_total             25944
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         3.670
_refine_diff_density_min         -3.175
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         25944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+5.3470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C0AA(H0AA,H0AB),
 C1AA(H1AA,H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C12(H12), C11(H11), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C41(H41),
  C42(H42), C46(H46), C47(H47), C55(H55), C54(H54), C53(H53), C52(H52),
 C51(H51), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C2 C 1.0080(2) -0.42685(18) 0.59945(11) 0.0199(3) Uani 1 1 d . . . . .
H2A H 0.961015 -0.487981 0.602208 0.024 Uiso 1 1 calc R . . . .
H2B H 1.095580 -0.467923 0.604324 0.024 Uiso 1 1 calc R . . . .
C1 C 0.9898(2) -0.34921(18) 0.52882(10) 0.0177(3) Uani 1 1 d . . . . .
H1A H 1.068603 -0.359265 0.501088 0.021 Uiso 1 1 calc R . . . .
H1B H 0.931011 -0.372612 0.501323 0.021 Uiso 1 1 calc R . . . .
C3 C 0.64843(19) 0.62627(19) 0.43873(10) 0.0181(3) Uani 1 1 d . . . . .
H3A H 0.572690 0.645149 0.413460 0.022 Uiso 1 1 calc R . . . .
H3B H 0.719394 0.620074 0.404749 0.022 Uiso 1 1 calc R . . . .
C4 C 0.6425(2) 0.72582(19) 0.49153(11) 0.0190(3) Uani 1 1 d . . . . .
H4A H 0.709510 0.765239 0.480222 0.023 Uiso 1 1 calc R . . . .
H4B H 0.563184 0.787695 0.490579 0.023 Uiso 1 1 calc R . . . .
C18 C 0.85051(16) -0.13041(15) 0.73769(8) 0.0110(2) Uani 1 1 d . . . . .
C17 C 0.89142(18) -0.24966(16) 0.76715(9) 0.0145(3) Uani 1 1 d . . . . .
H17 H 0.881209 -0.261613 0.815962 0.017 Uiso 1 1 calc R . . . .
C16 C 0.94710(18) -0.35307(16) 0.72794(10) 0.0152(3) Uani 1 1 d . . . . .
H16 H 0.974494 -0.430455 0.750227 0.018 Uiso 1 1 calc R . . . .
C15 C 0.95964(17) -0.33605(16) 0.65594(10) 0.0134(3) Uani 1 1 d . . . . .
C14 C 0.92075(16) -0.21713(15) 0.62463(9) 0.0117(2) Uani 1 1 d . . . . .
C13 C 0.93920(18) -0.21828(17) 0.55028(10) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.9104(2) -0.11010(18) 0.51071(10) 0.0185(3) Uani 1 1 d . . . . .
H12 H 0.922644 -0.108265 0.461715 0.022 Uiso 1 1 calc R . . . .
C11 C 0.8613(2) -0.00080(18) 0.54661(9) 0.0171(3) Uani 1 1 d . . . . .
H11 H 0.844253 0.073455 0.520154 0.021 Uiso 1 1 calc R . . . .
C10 C 0.83738(17) 0.00093(15) 0.61899(9) 0.0122(3) Uani 1 1 d . . . . .
C19 C 0.86673(16) -0.11023(15) 0.66250(9) 0.0107(2) Uani 1 1 d . . . . .
C30 C 0.90067(16) -0.05399(16) 0.86779(9) 0.0123(3) Uani 1 1 d . . . . .
C31 C 0.9106(2) -0.14213(18) 0.92389(10) 0.0172(3) Uani 1 1 d . . . . .
H31 H 0.848468 -0.183005 0.933686 0.021 Uiso 1 1 calc R . . . .
C32 C 1.0133(2) -0.1689(2) 0.96522(11) 0.0223(4) Uani 1 1 d . . . . .
H32 H 1.019498 -0.227628 1.002564 0.027 Uiso 1 1 calc R . . . .
C33 C 1.1062(2) -0.1085(2) 0.95090(12) 0.0249(4) Uani 1 1 d . . . . .
H33 H 1.174365 -0.126141 0.978823 0.030 Uiso 1 1 calc R . . . .
C34 C 1.0975(2) -0.0215(3) 0.89487(13) 0.0253(4) Uani 1 1 d . . . . .
H34 H 1.160686 0.017972 0.884809 0.030 Uiso 1 1 calc R . . . .
C35 C 0.99481(19) 0.0068(2) 0.85368(11) 0.0189(3) Uani 1 1 d . . . . .
H35 H 0.988666 0.066241 0.816721 0.023 Uiso 1 1 calc R . . . .
C20 C 0.64796(16) -0.07724(15) 0.84062(9) 0.0119(2) Uani 1 1 d . . . . .
C21 C 0.57972(18) -0.11868(17) 0.79337(11) 0.0157(3) Uani 1 1 d . . . . .
H21 H 0.603780 -0.118284 0.745375 0.019 Uiso 1 1 calc R . . . .
C22 C 0.47628(19) -0.1604(2) 0.81783(14) 0.0217(4) Uani 1 1 d . . . . .
H22 H 0.430828 -0.186889 0.786211 0.026 Uiso 1 1 calc R . . . .
C23 C 0.4411(2) -0.1623(2) 0.88962(15) 0.0242(4) Uani 1 1 d . . . . .
H23 H 0.373223 -0.191978 0.906163 0.029 Uiso 1 1 calc R . . . .
C24 C 0.5072(2) -0.1200(2) 0.93686(13) 0.0229(4) Uani 1 1 d . . . . .
H24 H 0.483217 -0.121543 0.984857 0.027 Uiso 1 1 calc R . . . .
C25 C 0.60914(19) -0.07523(17) 0.91256(10) 0.0163(3) Uani 1 1 d . . . . .
H25 H 0.651163 -0.044186 0.944013 0.020 Uiso 1 1 calc R . . . .
C40 C 0.69397(17) 0.32043(16) 0.59125(9) 0.0121(2) Uani 1 1 d . . . . .
C41 C 0.68095(18) 0.29935(17) 0.52195(9) 0.0146(3) Uani 1 1 d . . . . .
H41 H 0.683446 0.220202 0.510840 0.018 Uiso 1 1 calc R . . . .
C42 C 0.66399(19) 0.39277(18) 0.46709(9) 0.0161(3) Uani 1 1 d . . . . .
H42 H 0.654466 0.375966 0.421037 0.019 Uiso 1 1 calc R . . . .
C43 C 0.66206(17) 0.50850(17) 0.48393(9) 0.0144(3) Uani 1 1 d . . . . .
C44 C 0.66896(16) 0.53197(16) 0.55540(9) 0.0122(2) Uani 1 1 d . . . . .
C45 C 0.65663(17) 0.65743(17) 0.56299(10) 0.0146(3) Uani 1 1 d . . . . .
C46 C 0.65733(19) 0.69714(17) 0.62921(10) 0.0162(3) Uani 1 1 d . . . . .
H46 H 0.651348 0.779022 0.635742 0.019 Uiso 1 1 calc R . . . .
C47 C 0.66735(18) 0.61056(16) 0.68738(10) 0.0146(3) Uani 1 1 d . . . . .
H47 H 0.666845 0.638294 0.732241 0.018 Uiso 1 1 calc R . . . .
C48 C 0.67795(16) 0.48616(15) 0.68175(9) 0.0116(2) Uani 1 1 d . . . . .
C49 C 0.68227(16) 0.44183(15) 0.61233(9) 0.0110(2) Uani 1 1 d . . . . .
C50 C 0.74574(17) 0.45904(15) 0.82795(9) 0.0126(3) Uani 1 1 d . . . . .
C55 C 0.87197(18) 0.39685(18) 0.83219(10) 0.0158(3) Uani 1 1 d . . . . .
H55 H 0.907911 0.331965 0.803559 0.019 Uiso 1 1 calc R . . . .
C54 C 0.9438(2) 0.4320(2) 0.87923(12) 0.0211(4) Uani 1 1 d . . . . .
H54 H 1.028105 0.391806 0.881317 0.025 Uiso 1 1 calc R . . . .
C53 C 0.8894(2) 0.5273(2) 0.92311(12) 0.0237(4) Uani 1 1 d . . . . .
H53 H 0.937313 0.550351 0.954812 0.028 Uiso 1 1 calc R . . . .
C52 C 0.7641(2) 0.58810(19) 0.91968(11) 0.0216(4) Uani 1 1 d . . . . .
H52 H 0.727838 0.651092 0.949546 0.026 Uiso 1 1 calc R . . . .
C51 C 0.6920(2) 0.55530(17) 0.87172(10) 0.0166(3) Uani 1 1 d . . . . .
H51 H 0.608368 0.597450 0.868877 0.020 Uiso 1 1 calc R . . . .
C60 C 0.49151(17) 0.47221(16) 0.79084(10) 0.0141(3) Uani 1 1 d . . . . .
C61 C 0.4093(2) 0.5228(2) 0.73808(12) 0.0230(4) Uani 1 1 d . . . . .
H61 H 0.438871 0.522130 0.690903 0.028 Uiso 1 1 calc R . . . .
C62 C 0.2831(2) 0.5743(3) 0.75598(15) 0.0333(6) Uani 1 1 d . . . . .
H62 H 0.228728 0.606892 0.720567 0.040 Uiso 1 1 calc R . . . .
C63 C 0.2380(2) 0.5772(3) 0.82588(15) 0.0309(5) Uani 1 1 d . . . . .
H63 H 0.154189 0.613817 0.837538 0.037 Uiso 1 1 calc R . . . .
C64 C 0.3185(2) 0.5253(2) 0.87872(13) 0.0254(4) Uani 1 1 d . . . . .
H64 H 0.288111 0.526305 0.925758 0.030 Uiso 1 1 calc R . . . .
C65 C 0.44448(19) 0.4719(2) 0.86148(11) 0.0190(3) Uani 1 1 d . . . . .
H65 H 0.497538 0.435900 0.896968 0.023 Uiso 1 1 calc R . . . .
P2 P 0.65654(4) 0.40423(4) 0.76722(2) 0.01010(7) Uani 1 1 d . . . . .
P1 P 0.77936(4) -0.02000(4) 0.80529(2) 0.00935(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54425(4) 0.11840(4) 0.65610(3) 0.01779(8) Uani 1 1 d . . . . .
Cl2 Cl 0.95925(4) 0.22120(4) 0.66278(2) 0.01477(7) Uani 1 1 d . . . . .
Cl3 Cl 0.66785(4) 0.21119(4) 0.91254(2) 0.01213(6) Uani 1 1 d . . . . .
Pd1 Pd 0.71208(2) 0.19197(2) 0.78887(2) 0.00890(3) Uani 1 1 d . . . . .
Sb1 Sb 0.74920(2) 0.16903(2) 0.66272(2) 0.00986(3) Uani 1 1 d . . . . .
Cl2A Cl 0.29203(8) 0.20847(8) 0.91230(4) 0.03909(15) Uani 1 1 d . . . . .
Cl1A Cl 0.21454(9) 0.23032(10) 0.76798(5) 0.0498(2) Uani 1 1 d . . . . .
Cl0A Cl 0.62347(11) 0.05303(11) 0.42482(7) 0.0640(3) Uani 1 1 d . . . . .
Cl4 Cl 0.8092(2) 0.11398(19) 0.32410(17) 0.1311(10) Uani 1 1 d . . . . .
C0AA C 0.3455(3) 0.2053(3) 0.82185(18) 0.0381(6) Uani 1 1 d . . . . .
H0AA H 0.403547 0.126621 0.812773 0.046 Uiso 1 1 calc R . . . .
H0AB H 0.388821 0.268622 0.810227 0.046 Uiso 1 1 calc R . . . .
C1AA C 0.7212(4) 0.0109(4) 0.3479(3) 0.0563(11) Uani 1 1 d . . . . .
H1AA H 0.776609 -0.070161 0.356313 0.068 Uiso 1 1 calc R . . . .
H1AB H 0.670383 0.007386 0.309438 0.068 Uiso 1 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
C2 C1 1.546(3) . ?
C2 C15 1.510(3) . ?
C1 C13 1.515(3) . ?
C3 C4 1.551(3) . ?
C3 C43 1.512(3) . ?
C4 C45 1.511(3) . ?
C18 C17 1.396(2) . ?
C18 C19 1.435(2) . ?
C18 P1 1.8418(17) . ?
C17 C16 1.408(3) . ?
C16 C15 1.369(3) . ?
C15 C14 1.404(3) . ?
C14 C13 1.413(2) . ?
C14 C19 1.421(2) . ?
C13 C12 1.365(3) . ?
C12 C11 1.416(3) . ?
C11 C10 1.381(2) . ?
C10 C19 1.431(2) . ?
C10 Sb1 2.0958(17) . ?
C30 C31 1.396(3) . ?
C30 C35 1.399(3) . ?
C30 P1 1.8155(18) . ?
C31 C32 1.393(3) . ?
C32 C33 1.386(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.391(3) . ?
C20 C21 1.403(3) . ?
C20 C25 1.401(2) . ?
C20 P1 1.8153(17) . ?
C21 C22 1.392(3) . ?
C22 C23 1.390(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.396(3) . ?
C40 C41 1.382(2) . ?
C40 C49 1.432(2) . ?
C40 Sb1 2.0963(17) . ?
C41 C42 1.416(3) . ?
C42 C43 1.368(3) . ?
C43 C44 1.416(3) . ?
C44 C45 1.410(3) . ?
C44 C49 1.421(2) . ?
C45 C46 1.370(3) . ?
C46 C47 1.414(3) . ?
C47 C48 1.395(2) . ?
C48 C49 1.440(2) . ?
C48 P2 1.8415(17) . ?
C50 C55 1.399(3) . ?
C50 C51 1.396(3) . ?
C50 P2 1.8241(18) . ?
C55 C54 1.392(3) . ?
C54 C53 1.391(3) . ?
C53 C52 1.385(4) . ?
C52 C51 1.393(3) . ?
C60 C61 1.398(3) . ?
C60 C65 1.402(3) . ?
C60 P2 1.8251(19) . ?
C61 C62 1.394(3) . ?
C62 C63 1.382(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.394(3) . ?
P2 Pd1 2.3329(5) . ?
P1 Pd1 2.3236(4) . ?
Cl1 Sb1 2.5111(5) . ?
Cl2 Sb1 2.5604(5) . ?
Cl3 Pd1 2.3772(4) . ?
Pd1 Sb1 2.42212(17) . ?
Cl2A C0AA 1.773(3) . ?
Cl1A C0AA 1.797(4) . ?
Cl0A C1AA 1.766(5) . ?
Cl4 C1AA 1.730(5) . ?

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
C15 C2 C1 104.92(16) . . ?
C13 C1 C2 104.66(15) . . ?
C43 C3 C4 104.97(15) . . ?
C45 C4 C3 104.86(15) . . ?
C17 C18 C19 118.49(15) . . ?
C17 C18 P1 111.95(12) . . ?
C19 C18 P1 129.55(13) . . ?
C18 C17 C16 124.40(16) . . ?
C15 C16 C17 117.87(16) . . ?
C16 C15 C2 130.94(17) . . ?
C16 C15 C14 119.20(16) . . ?
C14 C15 C2 109.85(16) . . ?
C15 C14 C13 110.94(15) . . ?
C15 C14 C19 124.56(15) . . ?
C13 C14 C19 124.48(16) . . ?
C14 C13 C1 109.50(16) . . ?
C12 C13 C1 131.14(17) . . ?
C12 C13 C14 119.35(16) . . ?
C13 C12 C11 117.91(17) . . ?
C10 C11 C12 123.22(17) . . ?
C11 C10 C19 120.68(16) . . ?
C11 C10 Sb1 118.30(13) . . ?
C19 C10 Sb1 120.95(12) . . ?
C14 C19 C18 115.43(15) . . ?
C14 C19 C10 114.22(14) . . ?
C10 C19 C18 130.35(15) . . ?
C31 C30 C35 119.32(17) . . ?
C31 C30 P1 124.53(14) . . ?
C35 C30 P1 115.93(14) . . ?
C32 C31 C30 120.1(2) . . ?
C33 C32 C31 120.3(2) . . ?
C32 C33 C34 119.93(19) . . ?
C33 C34 C35 120.3(2) . . ?
C34 C35 C30 120.1(2) . . ?
C21 C20 P1 118.43(13) . . ?
C25 C20 C21 119.37(17) . . ?
C25 C20 P1 122.12(14) . . ?
C22 C21 C20 120.45(19) . . ?
C23 C22 C21 119.8(2) . . ?
C22 C23 C24 120.23(19) . . ?
C23 C24 C25 120.3(2) . . ?
C24 C25 C20 119.75(19) . . ?
C41 C40 C49 120.91(15) . . ?
C41 C40 Sb1 118.40(13) . . ?
C49 C40 Sb1 120.40(12) . . ?
C40 C41 C42 123.00(17) . . ?
C43 C42 C41 117.95(16) . . ?
C42 C43 C3 131.29(17) . . ?
C42 C43 C44 119.28(16) . . ?
C44 C43 C3 109.39(17) . . ?
C43 C44 C49 124.54(16) . . ?
C45 C44 C43 111.04(15) . . ?
C45 C44 C49 124.38(16) . . ?
C44 C45 C4 109.69(17) . . ?
C46 C45 C4 131.43(17) . . ?
C46 C45 C44 118.88(16) . . ?
C45 C46 C47 118.35(17) . . ?
C48 C47 C46 124.16(17) . . ?
C47 C48 C49 118.28(15) . . ?
C47 C48 P2 113.46(13) . . ?
C49 C48 P2 127.31(12) . . ?
C40 C49 C48 130.07(15) . . ?
C44 C49 C40 114.03(15) . . ?
C44 C49 C48 115.87(15) . . ?
C55 C50 P2 117.44(14) . . ?
C51 C50 C55 119.67(17) . . ?
C51 C50 P2 122.83(14) . . ?
C54 C55 C50 120.03(19) . . ?
C53 C54 C55 120.0(2) . . ?
C52 C53 C54 120.11(19) . . ?
C53 C52 C51 120.3(2) . . ?
C52 C51 C50 119.84(19) . . ?
C61 C60 C65 118.96(18) . . ?
C61 C60 P2 120.09(15) . . ?
C65 C60 P2 120.93(15) . . ?
C62 C61 C60 120.2(2) . . ?
C63 C62 C61 120.6(2) . . ?
C62 C63 C64 119.7(2) . . ?
C63 C64 C65 120.3(2) . . ?
C64 C65 C60 120.2(2) . . ?
C48 P2 Pd1 125.75(6) . . ?
C50 P2 C48 105.18(8) . . ?
C50 P2 C60 107.02(8) . . ?
C50 P2 Pd1 104.16(6) . . ?
C60 P2 C48 101.52(8) . . ?
C60 P2 Pd1 111.96(6) . . ?
C18 P1 Pd1 127.16(5) . . ?
C30 P1 C18 101.16(8) . . ?
C30 P1 Pd1 107.20(6) . . ?
C20 P1 C18 101.43(8) . . ?
C20 P1 C30 110.49(8) . . ?
C20 P1 Pd1 108.70(6) . . ?
P2 Pd1 Cl3 91.828(15) . . ?
P2 Pd1 Sb1 89.012(12) . . ?
P1 Pd1 P2 176.111(16) . . ?
P1 Pd1 Cl3 90.885(14) . . ?
P1 Pd1 Sb1 88.393(11) . . ?
Cl3 Pd1 Sb1 177.505(12) . . ?
C10 Sb1 C40 116.53(7) . . ?
C10 Sb1 Cl1 88.17(5) . . ?
C10 Sb1 Cl2 90.68(5) . . ?
C10 Sb1 Pd1 122.89(5) . . ?
C40 Sb1 Cl1 90.73(5) . . ?
C40 Sb1 Cl2 87.47(5) . . ?
C40 Sb1 Pd1 120.59(5) . . ?
Cl1 Sb1 Cl2 177.168(15) . . ?
Pd1 Sb1 Cl1 91.382(12) . . ?
Pd1 Sb1 Cl2 91.416(11) . . ?
Cl2A C0AA Cl1A 109.48(18) . . ?
Cl4 C1AA Cl0A 111.5(3) . . ?

_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_furans170906_0m
_database_code_depnum_ccdc_archive 'CCDC 1863794'
_audit_update_record             
;
2019-02-05 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H54 Cl P3 Rh Sb, 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H60 Cl7 P3 Rh Sb'
_chemical_formula_weight         1526.95
_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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9228(3)
_cell_length_b                   13.2257(3)
_cell_length_c                   22.3464(6)
_cell_angle_alpha                85.1490(10)
_cell_angle_beta                 79.2010(10)
_cell_angle_gamma                76.8480(10)
_cell_volume                     3367.31(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0655 before and 0.0500 after correction. The Ratio of minimum to maximum transmission is 0.9553. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            316741
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.624
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21388
_reflns_number_total             24566
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00150(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         24566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+3.2341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C41(H41),
  C42(H42), C46(H46), C47(H47), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C71(H71), C72(H72),
  C76(H76), C77(H77), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
 C91(H91), C92(H92), C93(H93), C94(H94), C95(H95)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.88273(14) 0.16503(11) 0.27615(7) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.941709 0.129920 0.301263 0.026 Uiso 1 1 calc R . . . .
H1B H 0.908753 0.141109 0.233992 0.026 Uiso 1 1 calc R . . . .
C2 C 0.76139(14) 0.14217(11) 0.30327(8) 0.0219(3) Uani 1 1 d . . . . .
H2A H 0.736651 0.100222 0.275530 0.026 Uiso 1 1 calc R . . . .
H2B H 0.762879 0.104161 0.343327 0.026 Uiso 1 1 calc R . . . .
C3 C 0.80943(14) 0.82764(12) 0.51118(7) 0.0212(3) Uani 1 1 d . . . . .
H3A H 0.890103 0.833509 0.512814 0.025 Uiso 1 1 calc R . . . .
H3B H 0.780831 0.786620 0.547657 0.025 Uiso 1 1 calc R . . . .
C4 C 0.72785(13) 0.93659(12) 0.50779(7) 0.0199(3) Uani 1 1 d . . . . .
H4A H 0.667118 0.947860 0.544867 0.024 Uiso 1 1 calc R . . . .
H4B H 0.772995 0.991832 0.503422 0.024 Uiso 1 1 calc R . . . .
C5 C 1.14627(15) 0.78784(16) 0.07004(8) 0.0304(4) Uani 1 1 d . . . . .
H5A H 1.220375 0.735118 0.062098 0.036 Uiso 1 1 calc R . . . .
H5B H 1.163670 0.853414 0.080236 0.036 Uiso 1 1 calc R . . . .
C6 C 1.08444(16) 0.80523(17) 0.01425(8) 0.0327(4) Uani 1 1 d . . . . .
H6A H 1.070766 0.879270 0.000078 0.039 Uiso 1 1 calc R . . . .
H6B H 1.131882 0.762513 -0.019672 0.039 Uiso 1 1 calc R . . . .
C7 C 0.18727(19) 0.69617(17) 0.55374(9) 0.0386(4) Uani 1 1 d . . . . .
H7A H 0.236521 0.669760 0.585173 0.046 Uiso 1 1 calc R . . . .
H7B H 0.239399 0.694458 0.513582 0.046 Uiso 1 1 calc R . . . .
C8 C 0.10147(13) 0.80343(11) 0.34325(7) 0.0196(3) Uani 1 1 d . . . . .
H8A H 0.177526 0.794071 0.315175 0.024 Uiso 1 1 calc R . . . .
H8B H 0.074440 0.737412 0.346497 0.024 Uiso 1 1 calc R . . . .
C9 C 0.26205(14) 1.04112(14) 0.15073(8) 0.0260(3) Uani 1 1 d . . . . .
H9A H 0.291338 0.964802 0.151402 0.031 Uiso 1 1 calc R . . . .
H9B H 0.264119 1.065487 0.191114 0.031 Uiso 1 1 calc R . . . .
C10 C 0.78014(11) 0.49788(9) 0.27870(6) 0.0110(2) Uani 1 1 d . . . . .
C11 C 0.89788(11) 0.45359(10) 0.26242(6) 0.0137(2) Uani 1 1 d . . . . .
H11 H 0.951036 0.498428 0.251223 0.016 Uiso 1 1 calc R . . . .
C12 C 0.94311(12) 0.34513(10) 0.26159(7) 0.0166(2) Uani 1 1 d . . . . .
H12 H 1.024625 0.317347 0.250762 0.020 Uiso 1 1 calc R . . . .
C13 C 0.86542(12) 0.28170(10) 0.27691(6) 0.0154(2) Uani 1 1 d . . . . .
C14 C 0.74534(12) 0.32582(10) 0.29459(6) 0.0128(2) Uani 1 1 d . . . . .
C15 C 0.68018(12) 0.24779(10) 0.31002(6) 0.0153(2) Uani 1 1 d . . . . .
C16 C 0.56200(13) 0.27742(10) 0.32702(6) 0.0161(2) Uani 1 1 d . . . . .
H16 H 0.515558 0.226910 0.337930 0.019 Uiso 1 1 calc R . . . .
C17 C 0.50971(12) 0.38467(10) 0.32813(6) 0.0142(2) Uani 1 1 d . . . . .
H17 H 0.427175 0.403891 0.339867 0.017 Uiso 1 1 calc R . . . .
C18 C 0.57060(11) 0.46418(9) 0.31325(6) 0.0106(2) Uani 1 1 d . . . . .
C19 C 0.69619(11) 0.43393(9) 0.29574(5) 0.0105(2) Uani 1 1 d . . . . .
C20 C 0.49672(11) 0.63551(10) 0.39120(6) 0.0108(2) Uani 1 1 d . . . . .
C21 C 0.56935(13) 0.57447(11) 0.42851(6) 0.0188(3) Uani 1 1 d . . . . .
H21 H 0.612949 0.507791 0.416184 0.023 Uiso 1 1 calc R . . . .
C22 C 0.57861(15) 0.61054(13) 0.48394(7) 0.0240(3) Uani 1 1 d . . . . .
H22 H 0.630303 0.569108 0.508459 0.029 Uiso 1 1 calc R . . . .
C23 C 0.51339(14) 0.70575(12) 0.50340(6) 0.0207(3) Uani 1 1 d . . . . .
H23 H 0.519144 0.729410 0.541452 0.025 Uiso 1 1 calc R . . . .
C24 C 0.43909(13) 0.76701(11) 0.46697(6) 0.0189(3) Uani 1 1 d . . . . .
H24 H 0.393029 0.832266 0.480363 0.023 Uiso 1 1 calc R . . . .
C25 C 0.43238(12) 0.73264(10) 0.41110(6) 0.0150(2) Uani 1 1 d . . . . .
H25 H 0.383277 0.775779 0.385905 0.018 Uiso 1 1 calc R . . . .
C30 C 0.33804(11) 0.57705(10) 0.32643(6) 0.0118(2) Uani 1 1 d . . . . .
C31 C 0.27401(11) 0.56058(10) 0.38410(6) 0.0142(2) Uani 1 1 d . . . . .
H31 H 0.298927 0.576818 0.419406 0.017 Uiso 1 1 calc R . . . .
C32 C 0.17380(12) 0.52048(11) 0.39020(7) 0.0186(3) Uani 1 1 d . . . . .
H32 H 0.130794 0.509385 0.429590 0.022 Uiso 1 1 calc R . . . .
C33 C 0.13671(12) 0.49672(11) 0.33878(7) 0.0199(3) Uani 1 1 d . . . . .
H33 H 0.070419 0.466510 0.343016 0.024 Uiso 1 1 calc R . . . .
C34 C 0.19690(12) 0.51727(11) 0.28108(7) 0.0179(3) Uani 1 1 d . . . . .
H34 H 0.170196 0.503125 0.245842 0.022 Uiso 1 1 calc R . . . .
C35 C 0.29617(11) 0.55853(10) 0.27485(6) 0.0142(2) Uani 1 1 d . . . . .
H35 H 0.335720 0.574196 0.235334 0.017 Uiso 1 1 calc R . . . .
C40 C 0.75956(11) 0.72054(9) 0.34364(5) 0.0102(2) Uani 1 1 d . . . . .
C41 C 0.83909(11) 0.65640(10) 0.37574(6) 0.0139(2) Uani 1 1 d . . . . .
H41 H 0.878587 0.590770 0.359994 0.017 Uiso 1 1 calc R . . . .
C42 C 0.86433(12) 0.68380(11) 0.43074(6) 0.0162(2) Uani 1 1 d . . . . .
H42 H 0.920354 0.638423 0.451269 0.019 Uiso 1 1 calc R . . . .
C43 C 0.80557(11) 0.77768(11) 0.45347(6) 0.0139(2) Uani 1 1 d . . . . .
C44 C 0.72360(11) 0.84334(10) 0.42138(6) 0.0111(2) Uani 1 1 d . . . . .
C45 C 0.67316(12) 0.93623(11) 0.45188(6) 0.0141(2) Uani 1 1 d . . . . .
C46 C 0.58942(12) 1.00732(10) 0.42756(6) 0.0155(2) Uani 1 1 d . . . . .
H46 H 0.552032 1.070043 0.447361 0.019 Uiso 1 1 calc R . . . .
C47 C 0.55938(11) 0.98589(10) 0.37237(6) 0.0130(2) Uani 1 1 d . . . . .
H47 H 0.500989 1.036273 0.356157 0.016 Uiso 1 1 calc R . . . .
C48 C 0.60899(10) 0.89655(9) 0.34009(5) 0.0095(2) Uani 1 1 d . . . . .
C49 C 0.69581(10) 0.81928(9) 0.36593(5) 0.0094(2) Uani 1 1 d . . . . .
C50 C 0.66909(11) 0.93456(9) 0.21154(6) 0.0108(2) Uani 1 1 d . . . . .
C51 C 0.77996(11) 0.93265(10) 0.22367(6) 0.0119(2) Uani 1 1 d . . . . .
H51 H 0.797291 0.911049 0.263173 0.014 Uiso 1 1 calc R . . . .
C52 C 0.86583(12) 0.96202(10) 0.17857(6) 0.0155(2) Uani 1 1 d . . . . .
H52 H 0.941259 0.959877 0.187398 0.019 Uiso 1 1 calc R . . . .
C53 C 0.84140(13) 0.99430(11) 0.12096(7) 0.0192(3) Uani 1 1 d . . . . .
H53 H 0.899632 1.015165 0.090384 0.023 Uiso 1 1 calc R . . . .
C54 C 0.73119(13) 0.99610(11) 0.10794(6) 0.0191(3) Uani 1 1 d . . . . .
H54 H 0.714232 1.018155 0.068421 0.023 Uiso 1 1 calc R . . . .
C55 C 0.64610(12) 0.96573(11) 0.15264(6) 0.0155(2) Uani 1 1 d . . . . .
H55 H 0.571520 0.966046 0.143262 0.019 Uiso 1 1 calc R . . . .
C60 C 0.43239(11) 0.99593(10) 0.27268(6) 0.0120(2) Uani 1 1 d . . . . .
C61 C 0.44043(12) 1.09691(10) 0.25109(7) 0.0166(2) Uani 1 1 d . . . . .
H61 H 0.511252 1.109005 0.227143 0.020 Uiso 1 1 calc R . . . .
C62 C 0.34509(14) 1.18002(11) 0.26448(8) 0.0227(3) Uani 1 1 d . . . . .
H62 H 0.351152 1.248223 0.249307 0.027 Uiso 1 1 calc R . . . .
C63 C 0.24163(14) 1.16348(12) 0.29982(8) 0.0241(3) Uani 1 1 d . . . . .
H63 H 0.177734 1.220507 0.309822 0.029 Uiso 1 1 calc R . . . .
C64 C 0.23150(12) 1.06330(12) 0.32061(7) 0.0206(3) Uani 1 1 d . . . . .
H64 H 0.160369 1.051646 0.344408 0.025 Uiso 1 1 calc R . . . .
C65 C 0.32597(11) 0.98001(11) 0.30644(6) 0.0150(2) Uani 1 1 d . . . . .
H65 H 0.318020 0.911499 0.319874 0.018 Uiso 1 1 calc R . . . .
C70 C 0.87143(10) 0.68997(9) 0.19780(6) 0.0105(2) Uani 1 1 d . . . . .
C71 C 0.97166(11) 0.69718(10) 0.21883(6) 0.0128(2) Uani 1 1 d . . . . .
H71 H 0.974795 0.681908 0.260872 0.015 Uiso 1 1 calc R . . . .
C72 C 1.06911(12) 0.72603(11) 0.18094(7) 0.0170(2) Uani 1 1 d . . . . .
H72 H 1.137346 0.728404 0.196466 0.020 Uiso 1 1 calc R . . . .
C73 C 1.06133(12) 0.75038(12) 0.12108(7) 0.0179(3) Uani 1 1 d . . . . .
C74 C 0.96037(12) 0.74302(11) 0.09894(6) 0.0151(2) Uani 1 1 d . . . . .
C75 C 0.96965(13) 0.77222(13) 0.03633(7) 0.0208(3) Uani 1 1 d . . . . .
C76 C 0.87914(14) 0.76852(14) 0.00760(7) 0.0234(3) Uani 1 1 d . . . . .
H76 H 0.882680 0.787159 -0.034602 0.028 Uiso 1 1 calc R . . . .
C77 C 0.78011(13) 0.73636(12) 0.04202(6) 0.0187(3) Uani 1 1 d . . . . .
H77 H 0.718295 0.733428 0.021318 0.022 Uiso 1 1 calc R . . . .
C78 C 0.76665(11) 0.70872(10) 0.10398(6) 0.0127(2) Uani 1 1 d . . . . .
C79 C 0.86156(11) 0.71233(10) 0.13497(6) 0.0115(2) Uani 1 1 d . . . . .
C80 C 0.67430(12) 0.52685(10) 0.13804(6) 0.0143(2) Uani 1 1 d . . . . .
C81 C 0.78895(14) 0.47328(12) 0.11987(8) 0.0238(3) Uani 1 1 d . . . . .
H81 H 0.848627 0.510767 0.105610 0.029 Uiso 1 1 calc R . . . .
C82 C 0.81692(16) 0.36449(13) 0.12249(9) 0.0320(4) Uani 1 1 d . . . . .
H82 H 0.895926 0.328715 0.111318 0.038 Uiso 1 1 calc R . . . .
C83 C 0.73097(17) 0.30885(12) 0.14110(8) 0.0283(3) Uani 1 1 d . . . . .
H83 H 0.750306 0.235042 0.141879 0.034 Uiso 1 1 calc R . . . .
C84 C 0.61624(16) 0.36104(12) 0.15866(7) 0.0234(3) Uani 1 1 d . . . . .
H84 H 0.556419 0.323115 0.171116 0.028 Uiso 1 1 calc R . . . .
C85 C 0.58873(13) 0.46892(11) 0.15803(6) 0.0181(3) Uani 1 1 d . . . . .
H85 H 0.510210 0.504043 0.171442 0.022 Uiso 1 1 calc R . . . .
C90 C 0.54265(11) 0.70277(10) 0.08001(6) 0.0129(2) Uani 1 1 d . . . . .
C91 C 0.53765(13) 0.63222(11) 0.03812(6) 0.0186(3) Uani 1 1 d . . . . .
H91 H 0.574288 0.561024 0.042970 0.022 Uiso 1 1 calc R . . . .
C92 C 0.47906(14) 0.66574(12) -0.01091(7) 0.0215(3) Uani 1 1 d . . . . .
H92 H 0.475105 0.616969 -0.038894 0.026 Uiso 1 1 calc R . . . .
C93 C 0.42682(13) 0.76922(12) -0.01905(6) 0.0190(3) Uani 1 1 d . . . . .
H93 H 0.388904 0.791964 -0.053109 0.023 Uiso 1 1 calc R . . . .
C94 C 0.43006(12) 0.83996(12) 0.02293(6) 0.0174(2) Uani 1 1 d . . . . .
H94 H 0.393999 0.911204 0.017655 0.021 Uiso 1 1 calc R . . . .
C95 C 0.48595(12) 0.80654(11) 0.07256(6) 0.0146(2) Uani 1 1 d . . . . .
H95 H 0.485602 0.854839 0.101767 0.018 Uiso 1 1 calc R . . . .
Cl1 Cl 0.34362(2) 0.78627(2) 0.21510(2) 0.01194(5) Uani 1 1 d . . . . .
Cl2 Cl 0.11389(6) 0.82485(4) 0.56820(2) 0.04452(12) Uani 1 1 d . . . . .
Cl3 Cl 0.08956(7) 0.61484(5) 0.55398(3) 0.05551(16) Uani 1 1 d . . . . .
Cl4 Cl 0.11928(4) 0.83395(4) 0.41604(2) 0.02829(8) Uani 1 1 d . . . . .
Cl5 Cl -0.00088(4) 0.90336(3) 0.31394(2) 0.03334(9) Uani 1 1 d . . . . .
Cl6 Cl 0.35508(3) 1.09931(3) 0.09421(2) 0.02708(8) Uani 1 1 d . . . . .
Cl7 Cl 0.11862(5) 1.07004(6) 0.13824(3) 0.0699(2) Uani 1 1 d . . . . .
P1 P 0.48628(3) 0.60139(2) 0.31466(2) 0.00879(5) Uani 1 1 d . . . . .
P2 P 0.55797(3) 0.88462(2) 0.26718(2) 0.00863(5) Uani 1 1 d . . . . .
P3 P 0.62910(3) 0.66935(3) 0.14145(2) 0.01018(6) Uani 1 1 d . . . . .
Rh1 Rh 0.53782(2) 0.72391(2) 0.23959(2) 0.00736(2) Uani 1 1 d . . . . .
Sb1 Sb 0.73132(2) 0.66055(2) 0.26442(2) 0.00759(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.546(2) . ?
C1 C13 1.5107(19) . ?
C2 C15 1.5090(19) . ?
C3 C4 1.549(2) . ?
C3 C43 1.5108(18) . ?
C4 C45 1.5146(18) . ?
C5 C6 1.539(3) . ?
C5 C73 1.507(2) . ?
C6 C75 1.513(2) . ?
C7 Cl2 1.754(2) . ?
C7 Cl3 1.755(2) . ?
C8 Cl4 1.7700(15) . ?
C8 Cl5 1.7563(15) . ?
C9 Cl6 1.7654(16) . ?
C9 Cl7 1.7354(17) . ?
C10 C11 1.3844(18) . ?
C10 C19 1.4318(17) . ?
C10 Sb1 2.1102(12) . ?
C11 C12 1.4133(18) . ?
C12 C13 1.366(2) . ?
C13 C14 1.4118(19) . ?
C14 C15 1.4112(18) . ?
C14 C19 1.4170(17) . ?
C15 C16 1.363(2) . ?
C16 C17 1.4138(18) . ?
C17 C18 1.3933(17) . ?
C18 C19 1.4456(17) . ?
C18 P1 1.8635(12) . ?
C20 C21 1.3911(18) . ?
C20 C25 1.3989(18) . ?
C20 P1 1.8387(13) . ?
C21 C22 1.396(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.391(2) . ?
C24 C25 1.3861(19) . ?
C30 C31 1.3966(18) . ?
C30 C35 1.3989(18) . ?
C30 P1 1.8350(13) . ?
C31 C32 1.3936(19) . ?
C32 C33 1.389(2) . ?
C33 C34 1.391(2) . ?
C34 C35 1.3918(18) . ?
C40 C41 1.3853(17) . ?
C40 C49 1.4309(17) . ?
C40 Sb1 2.1117(12) . ?
C41 C42 1.4129(18) . ?
C42 C43 1.3667(19) . ?
C43 C44 1.4121(18) . ?
C44 C45 1.4097(18) . ?
C44 C49 1.4195(16) . ?
C45 C46 1.3660(19) . ?
C46 C47 1.4145(18) . ?
C47 C48 1.3901(17) . ?
C48 C49 1.4466(17) . ?
C48 P2 1.8728(12) . ?
C50 C51 1.3927(17) . ?
C50 C55 1.4034(17) . ?
C50 P2 1.8384(13) . ?
C51 C52 1.3937(18) . ?
C52 C53 1.384(2) . ?
C53 C54 1.393(2) . ?
C54 C55 1.3878(19) . ?
C60 C61 1.3992(18) . ?
C60 C65 1.3997(18) . ?
C60 P2 1.8392(13) . ?
C61 C62 1.396(2) . ?
C62 C63 1.386(2) . ?
C63 C64 1.391(2) . ?
C64 C65 1.3939(19) . ?
C70 C71 1.3885(17) . ?
C70 C79 1.4312(17) . ?
C70 Sb1 2.1034(12) . ?
C71 C72 1.4110(18) . ?
C72 C73 1.364(2) . ?
C73 C74 1.4098(19) . ?
C74 C75 1.4104(19) . ?
C74 C79 1.4171(18) . ?
C75 C76 1.367(2) . ?
C76 C77 1.414(2) . ?
C77 C78 1.3908(18) . ?
C78 C79 1.4444(18) . ?
C78 P3 1.8607(13) . ?
C80 C81 1.391(2) . ?
C80 C85 1.398(2) . ?
C80 P3 1.8425(14) . ?
C81 C82 1.400(2) . ?
C82 C83 1.377(3) . ?
C83 C84 1.384(3) . ?
C84 C85 1.389(2) . ?
C90 C91 1.3943(18) . ?
C90 C95 1.3963(19) . ?
C90 P3 1.8339(13) . ?
C91 C92 1.3959(19) . ?
C92 C93 1.381(2) . ?
C93 C94 1.391(2) . ?
C94 C95 1.3889(18) . ?
Cl1 Rh1 2.4228(3) . ?
P1 Rh1 2.3291(3) . ?
P2 Rh1 2.3378(3) . ?
P3 Rh1 2.3517(3) . ?
Rh1 Sb1 2.41957(13) . ?

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
C13 C1 C2 104.90(11) . . ?
C15 C2 C1 104.73(11) . . ?
C43 C3 C4 104.74(11) . . ?
C45 C4 C3 104.67(11) . . ?
C73 C5 C6 105.13(13) . . ?
C75 C6 C5 104.99(13) . . ?
Cl2 C7 Cl3 111.87(12) . . ?
Cl5 C8 Cl4 110.29(8) . . ?
Cl7 C9 Cl6 112.36(9) . . ?
C11 C10 C19 120.61(11) . . ?
C11 C10 Sb1 116.23(9) . . ?
C19 C10 Sb1 122.56(9) . . ?
C10 C11 C12 123.41(12) . . ?
C13 C12 C11 117.61(12) . . ?
C12 C13 C1 131.09(13) . . ?
C12 C13 C14 119.54(12) . . ?
C14 C13 C1 109.31(12) . . ?
C13 C14 C19 124.69(12) . . ?
C15 C14 C13 110.93(11) . . ?
C15 C14 C19 124.37(12) . . ?
C14 C15 C2 109.59(12) . . ?
C16 C15 C2 132.00(13) . . ?
C16 C15 C14 118.41(12) . . ?
C15 C16 C17 118.82(12) . . ?
C18 C17 C16 124.66(12) . . ?
C17 C18 C19 117.14(11) . . ?
C17 C18 P1 118.68(10) . . ?
C19 C18 P1 124.16(9) . . ?
C10 C19 C18 129.31(11) . . ?
C14 C19 C10 114.10(11) . . ?
C14 C19 C18 116.60(11) . . ?
C21 C20 C25 118.35(12) . . ?
C21 C20 P1 124.47(10) . . ?
C25 C20 P1 117.05(9) . . ?
C20 C21 C22 120.44(13) . . ?
C23 C22 C21 120.57(13) . . ?
C22 C23 C24 119.61(13) . . ?
C25 C24 C23 119.88(13) . . ?
C24 C25 C20 121.10(12) . . ?
C31 C30 C35 118.92(12) . . ?
C31 C30 P1 123.05(10) . . ?
C35 C30 P1 117.27(10) . . ?
C32 C31 C30 120.45(13) . . ?
C33 C32 C31 120.10(13) . . ?
C32 C33 C34 119.81(13) . . ?
C33 C34 C35 120.15(13) . . ?
C34 C35 C30 120.38(13) . . ?
C41 C40 C49 120.73(11) . . ?
C41 C40 Sb1 116.45(9) . . ?
C49 C40 Sb1 122.71(9) . . ?
C40 C41 C42 123.22(12) . . ?
C43 C42 C41 117.86(12) . . ?
C42 C43 C3 130.82(12) . . ?
C42 C43 C44 119.40(12) . . ?
C44 C43 C3 109.77(12) . . ?
C43 C44 C49 124.69(12) . . ?
C45 C44 C43 110.76(11) . . ?
C45 C44 C49 124.55(12) . . ?
C44 C45 C4 109.69(12) . . ?
C46 C45 C4 132.14(12) . . ?
C46 C45 C44 118.17(12) . . ?
C45 C46 C47 118.81(12) . . ?
C48 C47 C46 124.84(12) . . ?
C47 C48 C49 117.10(11) . . ?
C47 C48 P2 117.90(9) . . ?
C49 C48 P2 125.00(9) . . ?
C40 C49 C48 129.42(11) . . ?
C44 C49 C40 114.09(11) . . ?
C44 C49 C48 116.49(11) . . ?
C51 C50 C55 118.47(12) . . ?
C51 C50 P2 122.24(9) . . ?
C55 C50 P2 118.96(10) . . ?
C50 C51 C52 120.83(12) . . ?
C53 C52 C51 120.12(13) . . ?
C52 C53 C54 119.79(13) . . ?
C55 C54 C53 120.09(13) . . ?
C54 C55 C50 120.68(13) . . ?
C61 C60 C65 118.52(12) . . ?
C61 C60 P2 123.80(10) . . ?
C65 C60 P2 117.28(10) . . ?
C62 C61 C60 120.46(14) . . ?
C63 C62 C61 120.30(14) . . ?
C62 C63 C64 119.92(13) . . ?
C63 C64 C65 119.84(14) . . ?
C64 C65 C60 120.90(13) . . ?
C71 C70 C79 120.84(11) . . ?
C71 C70 Sb1 116.28(9) . . ?
C79 C70 Sb1 122.57(9) . . ?
C70 C71 C72 123.35(12) . . ?
C73 C72 C71 117.27(12) . . ?
C72 C73 C5 130.43(13) . . ?
C72 C73 C74 120.07(12) . . ?
C74 C73 C5 109.50(13) . . ?
C73 C74 C75 111.04(12) . . ?
C73 C74 C79 124.60(12) . . ?
C75 C74 C79 124.35(13) . . ?
C74 C75 C6 109.28(13) . . ?
C76 C75 C6 132.26(14) . . ?
C76 C75 C74 118.45(13) . . ?
C75 C76 C77 118.61(13) . . ?
C78 C77 C76 124.74(13) . . ?
C77 C78 C79 117.29(12) . . ?
C77 C78 P3 118.40(10) . . ?
C79 C78 P3 124.31(9) . . ?
C70 C79 C78 129.61(11) . . ?
C74 C79 C70 113.84(11) . . ?
C74 C79 C78 116.55(11) . . ?
C81 C80 C85 118.08(13) . . ?
C81 C80 P3 124.14(11) . . ?
C85 C80 P3 117.69(10) . . ?
C80 C81 C82 120.41(16) . . ?
C83 C82 C81 120.61(16) . . ?
C82 C83 C84 119.65(15) . . ?
C83 C84 C85 119.90(15) . . ?
C84 C85 C80 121.30(14) . . ?
C91 C90 C95 118.69(12) . . ?
C91 C90 P3 123.64(10) . . ?
C95 C90 P3 117.51(10) . . ?
C90 C91 C92 120.30(14) . . ?
C93 C92 C91 120.52(13) . . ?
C92 C93 C94 119.59(13) . . ?
C95 C94 C93 120.07(13) . . ?
C94 C95 C90 120.77(12) . . ?
C18 P1 Rh1 120.76(4) . . ?
C20 P1 C18 100.73(6) . . ?
C20 P1 Rh1 112.30(4) . . ?
C30 P1 C18 98.82(6) . . ?
C30 P1 C20 102.02(6) . . ?
C30 P1 Rh1 119.09(4) . . ?
C48 P2 Rh1 120.68(4) . . ?
C50 P2 C48 100.70(5) . . ?
C50 P2 C60 102.19(6) . . ?
C50 P2 Rh1 111.00(4) . . ?
C60 P2 C48 99.47(6) . . ?
C60 P2 Rh1 119.74(4) . . ?
C78 P3 Rh1 120.41(4) . . ?
C80 P3 C78 100.95(6) . . ?
C80 P3 Rh1 112.75(4) . . ?
C90 P3 C78 100.47(6) . . ?
C90 P3 C80 101.88(6) . . ?
C90 P3 Rh1 117.54(4) . . ?
P1 Rh1 Cl1 95.758(11) . . ?
P1 Rh1 P2 119.987(12) . . ?
P1 Rh1 P3 119.367(12) . . ?
P1 Rh1 Sb1 83.844(8) . . ?
P2 Rh1 Cl1 95.706(11) . . ?
P2 Rh1 P3 117.548(12) . . ?
P2 Rh1 Sb1 84.594(9) . . ?
P3 Rh1 Cl1 96.149(11) . . ?
P3 Rh1 Sb1 83.958(9) . . ?
Sb1 Rh1 Cl1 179.587(9) . . ?
C10 Sb1 C40 104.20(5) . . ?
C10 Sb1 Rh1 115.00(3) . . ?
C40 Sb1 Rh1 114.99(3) . . ?
C70 Sb1 C10 101.53(5) . . ?
C70 Sb1 C40 103.20(5) . . ?
C70 Sb1 Rh1 116.13(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 289.2 83.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
