# 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).
# 
# 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_[1]Cl_(CCDC_1908265)
_database_code_depnum_ccdc_archive 'CCDC 1908265'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[PCl~2~(C{PPh~3~})]Cl'
_chemical_formula_sum            'C37 H30 Cl3 P3'
_chemical_formula_weight         673.87

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.687(1)
_cell_length_b                   11.378(1)
_cell_length_c                   15.429(1)
_cell_angle_alpha                72.67(1)
_cell_angle_beta                 73.44(1)
_cell_angle_gamma                65.28(1)
_cell_volume                     1598.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    158
_cell_measurement_theta_min      7.9
_cell_measurement_theta_max      28.1

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.97
_exptl_transmission_factor_max   1.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.464
_shelx_estimated_absorpt_T_min   0.87
_shelx_estimated_absorpt_T_max   0.91
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 QUEST (Bruker)'
_diffrn_measurement_method       'APEX2 (Bruker)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80804
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7085
_reflns_number_gt                6414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker)'
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
;
 SIR-92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori,
        Camalli, 1992)
;
_computing_structure_refinement  'SHELXL-2015 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.9913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7085
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67590(13) 0.29912(12) 0.20463(8) 0.0102(2) Uani 1 1 d . . . . .
P1 P 0.62205(3) 0.22514(3) 0.31923(2) 0.00910(7) Uani 1 1 d . . . . .
C2 C 0.44685(13) 0.32692(12) 0.36823(8) 0.0116(2) Uani 1 1 d . . . . .
C3 C 0.43214(14) 0.41199(13) 0.42313(9) 0.0149(3) Uani 1 1 d . . . . .
H31 H 0.512856 0.410697 0.438367 0.018 Uiso 1 1 calc R U . . .
C4 C 0.30021(15) 0.49827(13) 0.45546(10) 0.0183(3) Uani 1 1 d . . . . .
H41 H 0.290954 0.555653 0.492661 0.022 Uiso 1 1 calc R U . . .
C5 C 0.18218(14) 0.50046(13) 0.43333(10) 0.0193(3) Uani 1 1 d . . . . .
H51 H 0.092142 0.560499 0.454400 0.023 Uiso 1 1 calc R U . . .
C6 C 0.19571(14) 0.41467(14) 0.38024(10) 0.0182(3) Uani 1 1 d . . . . .
H61 H 0.114445 0.415428 0.366106 0.022 Uiso 1 1 calc R U . . .
C7 C 0.32708(14) 0.32781(13) 0.34767(9) 0.0146(3) Uani 1 1 d . . . . .
H71 H 0.335480 0.269324 0.311621 0.018 Uiso 1 1 calc R U . . .
C8 C 0.73202(13) 0.20382(12) 0.39663(9) 0.0116(2) Uani 1 1 d . . . . .
C9 C 0.85694(13) 0.22736(12) 0.36537(9) 0.0130(2) Uani 1 1 d . . . . .
H91 H 0.883949 0.261245 0.301709 0.016 Uiso 1 1 calc R U . . .
C10 C 0.94207(14) 0.20116(13) 0.42750(9) 0.0160(3) Uani 1 1 d . . . . .
H101 H 1.027091 0.217480 0.406276 0.019 Uiso 1 1 calc R U . . .
C11 C 0.90295(14) 0.15127(14) 0.52035(10) 0.0179(3) Uani 1 1 d . . . . .
H111 H 0.961274 0.133837 0.562538 0.021 Uiso 1 1 calc R U . . .
C12 C 0.77864(14) 0.12649(14) 0.55228(9) 0.0178(3) Uani 1 1 d . . . . .
H121 H 0.752937 0.091221 0.615842 0.021 Uiso 1 1 calc R U . . .
C13 C 0.69283(14) 0.15354(13) 0.49090(9) 0.0146(3) Uani 1 1 d . . . . .
H131 H 0.607342 0.138089 0.512543 0.018 Uiso 1 1 calc R U . . .
C14 C 0.62433(13) 0.06140(12) 0.32860(9) 0.0121(2) Uani 1 1 d . . . . .
C15 C 0.71114(14) -0.04847(13) 0.38210(9) 0.0159(3) Uani 1 1 d . . . . .
H151 H 0.771028 -0.037664 0.411862 0.019 Uiso 1 1 calc R U . . .
C16 C 0.70990(16) -0.17345(14) 0.39179(10) 0.0213(3) Uani 1 1 d . . . . .
H161 H 0.767950 -0.247649 0.428942 0.026 Uiso 1 1 calc R U . . .
C17 C 0.62453(17) -0.19022(14) 0.34758(10) 0.0226(3) Uani 1 1 d . . . . .
H171 H 0.623946 -0.275806 0.354481 0.027 Uiso 1 1 calc R U . . .
C18 C 0.53975(15) -0.08220(14) 0.29315(10) 0.0195(3) Uani 1 1 d . . . . .
H181 H 0.482110 -0.094199 0.262223 0.023 Uiso 1 1 calc R U . . .
C19 C 0.53880(14) 0.04355(13) 0.28369(9) 0.0148(3) Uani 1 1 d . . . . .
H191 H 0.480063 0.117367 0.246724 0.018 Uiso 1 1 calc R U . . .
P2 P 0.77142(3) 0.20902(3) 0.11630(2) 0.00904(7) Uani 1 1 d . . . . .
C20 C 0.88775(13) 0.04682(12) 0.16164(8) 0.0112(2) Uani 1 1 d . . . . .
C21 C 0.99344(13) 0.03630(13) 0.20351(9) 0.0135(2) Uani 1 1 d . . . . .
H211 H 1.004192 0.113628 0.206620 0.016 Uiso 1 1 calc R U . . .
C22 C 1.08237(14) -0.08783(14) 0.24044(9) 0.0172(3) Uani 1 1 d . . . . .
H221 H 1.155539 -0.095237 0.267486 0.021 Uiso 1 1 calc R U . . .
C23 C 1.06517(15) -0.20104(14) 0.23814(9) 0.0198(3) Uani 1 1 d . . . . .
H231 H 1.125970 -0.285575 0.263945 0.024 Uiso 1 1 calc R U . . .
C24 C 0.95918(15) -0.19078(13) 0.19815(9) 0.0191(3) Uani 1 1 d . . . . .
H241 H 0.946743 -0.268402 0.197462 0.023 Uiso 1 1 calc R U . . .
C25 C 0.87114(14) -0.06776(13) 0.15912(9) 0.0140(3) Uani 1 1 d . . . . .
H251 H 0.799791 -0.061328 0.130771 0.017 Uiso 1 1 calc R U . . .
C26 C 0.86843(13) 0.30045(12) 0.02655(8) 0.0114(2) Uani 1 1 d . . . . .
C27 C 0.79398(14) 0.39986(13) -0.03932(9) 0.0144(3) Uani 1 1 d . . . . .
H271 H 0.700009 0.411697 -0.037807 0.017 Uiso 1 1 calc R U . . .
C28 C 0.85635(14) 0.48099(13) -0.10664(9) 0.0162(3) Uani 1 1 d . . . . .
H281 H 0.804579 0.549461 -0.150100 0.019 Uiso 1 1 calc R U . . .
C29 C 0.99451(15) 0.46180(14) -0.11025(9) 0.0179(3) Uani 1 1 d . . . . .
H291 H 1.037316 0.517713 -0.155875 0.021 Uiso 1 1 calc R U . . .
C30 C 1.07010(15) 0.36113(15) -0.04736(10) 0.0198(3) Uani 1 1 d . . . . .
H301 H 1.165724 0.346522 -0.051608 0.024 Uiso 1 1 calc R U . . .
C31 C 1.00782(14) 0.28088(13) 0.02214(9) 0.0153(3) Uani 1 1 d . . . . .
H311 H 1.059742 0.213585 0.066018 0.018 Uiso 1 1 calc R U . . .
C32 C 0.66245(13) 0.18873(12) 0.05549(8) 0.0110(2) Uani 1 1 d . . . . .
C33 C 0.51723(13) 0.24911(13) 0.07522(9) 0.0130(2) Uani 1 1 d . . . . .
H331 H 0.474436 0.301616 0.120948 0.016 Uiso 1 1 calc R U . . .
C34 C 0.43475(14) 0.23238(13) 0.02774(9) 0.0155(3) Uani 1 1 d . . . . .
H341 H 0.335583 0.273327 0.041177 0.019 Uiso 1 1 calc R U . . .
C35 C 0.49739(14) 0.15600(13) -0.03905(9) 0.0158(3) Uani 1 1 d . . . . .
H351 H 0.440649 0.143986 -0.070689 0.019 Uiso 1 1 calc R U . . .
C36 C 0.64272(14) 0.09665(13) -0.06029(9) 0.0151(3) Uani 1 1 d . . . . .
H361 H 0.684896 0.044540 -0.106265 0.018 Uiso 1 1 calc R U . . .
C37 C 0.72561(13) 0.11402(13) -0.01394(9) 0.0133(2) Uani 1 1 d . . . . .
H371 H 0.824841 0.075493 -0.029114 0.016 Uiso 1 1 calc R U . . .
P3 P 0.63996(4) 0.47063(3) 0.16360(2) 0.01316(7) Uani 1 1 d . . . . .
Cl1 Cl 0.42173(3) 0.56162(3) 0.18449(2) 0.01873(8) Uani 1 1 d . . . . .
Cl2 Cl 0.66753(4) 0.53234(3) 0.26936(2) 0.02063(8) Uani 1 1 d . . . . .
Cl3 Cl 0.20254(3) 0.17995(3) 0.22894(2) 0.01925(8) 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 P1 1.7620(13) . ?
C1 P2 1.7648(13) . ?
C1 P3 1.7698(13) . ?
P1 C8 1.8042(13) . ?
P1 C14 1.8155(13) . ?
P1 C2 1.8220(13) . ?
C2 C7 1.3991(18) . ?
C2 C3 1.4016(18) . ?
C3 C4 1.3905(19) . ?
C3 H31 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H41 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H51 0.9500 . ?
C6 C7 1.3905(19) . ?
C6 H61 0.9500 . ?
C7 H71 0.9500 . ?
C8 C9 1.3935(18) . ?
C8 C13 1.4055(18) . ?
C9 C10 1.3913(18) . ?
C9 H91 0.9500 . ?
C10 C11 1.3863(19) . ?
C10 H101 0.9500 . ?
C11 C12 1.395(2) . ?
C11 H111 0.9500 . ?
C12 C13 1.3849(19) . ?
C12 H121 0.9500 . ?
C13 H131 0.9500 . ?
C14 C15 1.3988(18) . ?
C14 C19 1.3989(18) . ?
C15 C16 1.3903(19) . ?
C15 H151 0.9500 . ?
C16 C17 1.383(2) . ?
C16 H161 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H171 0.9500 . ?
C18 C19 1.3903(19) . ?
C18 H181 0.9500 . ?
C19 H191 0.9500 . ?
P2 C20 1.8023(13) . ?
P2 C32 1.8074(13) . ?
P2 C26 1.8166(13) . ?
C20 C25 1.4001(18) . ?
C20 C21 1.4016(18) . ?
C21 C22 1.3890(19) . ?
C21 H211 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H221 0.9500 . ?
C23 C24 1.386(2) . ?
C23 H231 0.9500 . ?
C24 C25 1.3879(19) . ?
C24 H241 0.9500 . ?
C25 H251 0.9500 . ?
C26 C31 1.3954(18) . ?
C26 C27 1.4031(18) . ?
C27 C28 1.3872(19) . ?
C27 H271 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H281 0.9500 . ?
C29 C30 1.385(2) . ?
C29 H291 0.9500 . ?
C30 C31 1.3946(19) . ?
C30 H301 0.9500 . ?
C31 H311 0.9500 . ?
C32 C33 1.3917(17) . ?
C32 C37 1.4057(18) . ?
C33 C34 1.3933(18) . ?
C33 H331 0.9500 . ?
C34 C35 1.3853(19) . ?
C34 H341 0.9500 . ?
C35 C36 1.3929(19) . ?
C35 H351 0.9500 . ?
C36 C37 1.3882(18) . ?
C36 H361 0.9500 . ?
C37 H371 0.9500 . ?
P3 Cl1 2.0895(5) . ?
P3 Cl2 2.0909(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
P1 C1 P2 123.29(7) . . ?
P1 C1 P3 124.78(7) . . ?
P2 C1 P3 111.92(7) . . ?
C1 P1 C8 113.22(6) . . ?
C1 P1 C14 112.44(6) . . ?
C8 P1 C14 105.61(6) . . ?
C1 P1 C2 111.42(6) . . ?
C8 P1 C2 104.92(6) . . ?
C14 P1 C2 108.78(6) . . ?
C7 C2 C3 119.31(12) . . ?
C7 C2 P1 121.37(10) . . ?
C3 C2 P1 119.20(10) . . ?
C4 C3 C2 120.45(12) . . ?
C4 C3 H31 119.8 . . ?
C2 C3 H31 119.8 . . ?
C5 C4 C3 119.93(13) . . ?
C5 C4 H41 120.0 . . ?
C3 C4 H41 120.0 . . ?
C4 C5 C6 119.95(12) . . ?
C4 C5 H51 120.0 . . ?
C6 C5 H51 120.0 . . ?
C7 C6 C5 120.61(13) . . ?
C7 C6 H61 119.7 . . ?
C5 C6 H61 119.7 . . ?
C6 C7 C2 119.72(12) . . ?
C6 C7 H71 120.1 . . ?
C2 C7 H71 120.1 . . ?
C9 C8 C13 119.72(12) . . ?
C9 C8 P1 122.40(10) . . ?
C13 C8 P1 117.75(10) . . ?
C10 C9 C8 119.92(12) . . ?
C10 C9 H91 120.0 . . ?
C8 C9 H91 120.0 . . ?
C11 C10 C9 120.06(12) . . ?
C11 C10 H101 120.0 . . ?
C9 C10 H101 120.0 . . ?
C10 C11 C12 120.50(12) . . ?
C10 C11 H111 119.8 . . ?
C12 C11 H111 119.8 . . ?
C13 C12 C11 119.70(13) . . ?
C13 C12 H121 120.2 . . ?
C11 C12 H121 120.2 . . ?
C12 C13 C8 120.10(12) . . ?
C12 C13 H131 119.9 . . ?
C8 C13 H131 119.9 . . ?
C15 C14 C19 119.29(12) . . ?
C15 C14 P1 119.94(10) . . ?
C19 C14 P1 120.77(10) . . ?
C16 C15 C14 120.09(13) . . ?
C16 C15 H151 120.0 . . ?
C14 C15 H151 120.0 . . ?
C17 C16 C15 120.28(13) . . ?
C17 C16 H161 119.9 . . ?
C15 C16 H161 119.9 . . ?
C16 C17 C18 120.06(13) . . ?
C16 C17 H171 120.0 . . ?
C18 C17 H171 120.0 . . ?
C17 C18 C19 120.26(13) . . ?
C17 C18 H181 119.9 . . ?
C19 C18 H181 119.9 . . ?
C18 C19 C14 120.01(13) . . ?
C18 C19 H191 120.0 . . ?
C14 C19 H191 120.0 . . ?
C1 P2 C20 111.07(6) . . ?
C1 P2 C32 113.80(6) . . ?
C20 P2 C32 107.81(6) . . ?
C1 P2 C26 109.56(6) . . ?
C20 P2 C26 110.84(6) . . ?
C32 P2 C26 103.53(6) . . ?
C25 C20 C21 119.66(12) . . ?
C25 C20 P2 121.49(10) . . ?
C21 C20 P2 118.80(10) . . ?
C22 C21 C20 119.63(12) . . ?
C22 C21 H211 120.2 . . ?
C20 C21 H211 120.2 . . ?
C23 C22 C21 120.50(13) . . ?
C23 C22 H221 119.8 . . ?
C21 C22 H221 119.8 . . ?
C24 C23 C22 119.96(13) . . ?
C24 C23 H231 120.0 . . ?
C22 C23 H231 120.0 . . ?
C23 C24 C25 120.39(13) . . ?
C23 C24 H241 119.8 . . ?
C25 C24 H241 119.8 . . ?
C24 C25 C20 119.83(12) . . ?
C24 C25 H251 120.1 . . ?
C20 C25 H251 120.1 . . ?
C31 C26 C27 119.39(12) . . ?
C31 C26 P2 124.10(10) . . ?
C27 C26 P2 116.46(10) . . ?
C28 C27 C26 120.59(12) . . ?
C28 C27 H271 119.7 . . ?
C26 C27 H271 119.7 . . ?
C29 C28 C27 119.76(13) . . ?
C29 C28 H281 120.1 . . ?
C27 C28 H281 120.1 . . ?
C30 C29 C28 119.98(13) . . ?
C30 C29 H291 120.0 . . ?
C28 C29 H291 120.0 . . ?
C29 C30 C31 120.92(13) . . ?
C29 C30 H301 119.5 . . ?
C31 C30 H301 119.5 . . ?
C30 C31 C26 119.31(12) . . ?
C30 C31 H311 120.3 . . ?
C26 C31 H311 120.3 . . ?
C33 C32 C37 119.92(11) . . ?
C33 C32 P2 120.57(10) . . ?
C37 C32 P2 119.48(9) . . ?
C32 C33 C34 119.84(12) . . ?
C32 C33 H331 120.1 . . ?
C34 C33 H331 120.1 . . ?
C35 C34 C33 119.98(12) . . ?
C35 C34 H341 120.0 . . ?
C33 C34 H341 120.0 . . ?
C34 C35 C36 120.67(12) . . ?
C34 C35 H351 119.7 . . ?
C36 C35 H351 119.7 . . ?
C37 C36 C35 119.66(12) . . ?
C37 C36 H361 120.2 . . ?
C35 C36 H361 120.2 . . ?
C36 C37 C32 119.89(12) . . ?
C36 C37 H371 120.1 . . ?
C32 C37 H371 120.1 . . ?
C1 P3 Cl1 106.01(4) . . ?
C1 P3 Cl2 104.65(4) . . ?
Cl1 P3 Cl2 96.29(2) . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_CCDC_1908267
_database_code_depnum_ccdc_archive 'CCDC 1908267'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[SbCl~3~(C{PPh~3~})]^.^0.5Et~2~'
_chemical_formula_sum            'C39 H35 Cl3 O0.50 P2 Sb'
_chemical_formula_weight         801.71

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'
O O 0.0106 0.0060 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.541(1)
_cell_length_b                   39.489(2)
_cell_length_c                   17.598(1)
_cell_angle_alpha                90
_cell_angle_beta                 104.51(1)
_cell_angle_gamma                90
_cell_volume                     7091.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6000
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      25.2

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   0.49
_exptl_transmission_factor_max   0.76
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS II (Stoe)'
_diffrn_measurement_method       'IPDS II (Stoe)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12046
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         25.884
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12046
_reflns_number_gt                8749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       'IPDS II (Stoe)'
_computing_cell_refinement       'IPDS II (Stoe)'
_computing_data_reduction        'IPDS II (Stoe)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'WINGX (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12046
_refine_ls_number_parameters     823
_refine_ls_number_restraints     725
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.00032(7) 0.23281(2) -0.00006(4) 0.02027(18) Uani 1 1 d . . . . .
Sb2 Sb -0.25206(7) 0.48031(2) -0.08060(4) 0.02211(19) Uani 1 1 d . . . . .
Cl1 Cl -0.1110(3) 0.27024(7) -0.10111(15) 0.0252(6) Uani 1 1 d . . . . .
Cl2 Cl -0.2007(3) 0.23182(9) 0.05987(16) 0.0299(7) Uani 1 1 d . . . . .
Cl3 Cl 0.2220(3) 0.24186(9) -0.04923(17) 0.0300(8) Uani 1 1 d . . . . .
Cl4 Cl -0.2855(3) 0.51979(8) 0.01465(15) 0.0304(7) Uani 1 1 d . . . . .
Cl5 Cl 0.0113(3) 0.49032(8) -0.02998(17) 0.0301(8) Uani 1 1 d . . . . .
Cl6 Cl -0.5008(3) 0.47625(8) -0.13689(16) 0.0306(7) Uani 1 1 d . . . . .
C1 C -0.0508(12) 0.1882(3) -0.0709(6) 0.018(2) Uani 1 1 d . . . . .
P1 P -0.1517(3) 0.18779(7) -0.16538(15) 0.0181(6) Uani 1 1 d . . . . .
C2 C -0.1782(12) 0.1444(3) -0.2007(6) 0.020(2) Uani 1 1 d . . . . .
C3 C -0.0806(12) 0.1285(3) -0.2276(6) 0.023(2) Uani 1 1 d . . . . .
H3 H -0.004212 0.140607 -0.230648 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0952(14) 0.0947(3) -0.2502(6) 0.028(3) Uani 1 1 d . . . . .
H4 H -0.026356 0.083399 -0.265893 0.034 Uiso 1 1 calc R U . . .
C5 C -0.2077(13) 0.0777(3) -0.2500(6) 0.027(3) Uani 1 1 d . . . . .
H5 H -0.217672 0.054800 -0.266664 0.032 Uiso 1 1 calc R U . . .
C6 C -0.3070(13) 0.0936(3) -0.2258(6) 0.027(3) Uani 1 1 d . . . . .
H6 H -0.384821 0.081485 -0.225759 0.032 Uiso 1 1 calc R U . . .
C7 C -0.2945(12) 0.1278(3) -0.2009(6) 0.022(2) Uani 1 1 d . . . . .
H7 H -0.363246 0.139068 -0.185002 0.026 Uiso 1 1 calc R U . . .
C8 C -0.3098(12) 0.2057(3) -0.1698(7) 0.024(3) Uani 1 1 d . . . . .
C9 C -0.3707(12) 0.1992(3) -0.1096(6) 0.021(2) Uani 1 1 d . . . . .
H9 H -0.327132 0.185310 -0.066964 0.026 Uiso 1 1 calc R U . . .
C10 C -0.4930(12) 0.2124(3) -0.1099(7) 0.025(3) Uani 1 1 d . . . . .
H10 H -0.532445 0.207479 -0.068186 0.030 Uiso 1 1 calc R U . . .
C11 C -0.5575(12) 0.2331(3) -0.1726(7) 0.023(3) Uani 1 1 d . . . . .
H11 H -0.641178 0.242312 -0.173633 0.028 Uiso 1 1 calc R U . . .
C12 C -0.4984(12) 0.2401(3) -0.2331(6) 0.027(3) Uani 1 1 d . . . . .
H12 H -0.543083 0.253890 -0.275758 0.032 Uiso 1 1 calc R U . . .
C13 C -0.3764(13) 0.2275(3) -0.2324(7) 0.027(3) Uani 1 1 d . . . . .
H13 H -0.336163 0.233276 -0.273332 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0950(12) 0.2078(3) -0.2434(6) 0.019(2) Uani 1 1 d . . . . .
C15 C 0.0154(11) 0.2283(3) -0.2302(6) 0.021(2) Uani 1 1 d . . . . .
H15 H 0.067682 0.231651 -0.178348 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0494(13) 0.2441(3) -0.2944(6) 0.028(3) Uani 1 1 d . . . . .
H16 H 0.124978 0.258043 -0.285912 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0272(13) 0.2391(3) -0.3690(7) 0.029(3) Uani 1 1 d . . . . .
H17 H -0.006659 0.250801 -0.411651 0.035 Uiso 1 1 calc R U . . .
C18 C -0.1325(13) 0.2177(3) -0.3832(6) 0.025(2) Uani 1 1 d . . . . .
H18 H -0.182122 0.213926 -0.435538 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1679(13) 0.2012(3) -0.3202(6) 0.024(3) Uani 1 1 d . . . . .
H19 H -0.239717 0.185929 -0.329817 0.029 Uiso 1 1 calc R U . . .
P2 P 0.0242(3) 0.15234(7) -0.02324(16) 0.0180(6) Uani 1 1 d . . . . .
C20 C -0.0825(12) 0.1160(3) -0.0271(6) 0.019(2) Uani 1 1 d . . . . .
C21 C -0.2021(12) 0.1208(3) -0.0039(6) 0.023(3) Uani 1 1 d . . . . .
H21 H -0.227056 0.142775 0.008732 0.028 Uiso 1 1 calc R U . . .
C22 C -0.2790(13) 0.0939(3) -0.0002(6) 0.025(3) Uani 1 1 d . . . . .
H22 H -0.355263 0.097131 0.018465 0.030 Uiso 1 1 calc R U . . .
C23 C -0.2510(12) 0.0615(3) -0.0227(7) 0.027(3) Uani 1 1 d . . . . .
H23 H -0.308986 0.043151 -0.022362 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1348(14) 0.0569(3) -0.0458(7) 0.031(3) Uani 1 1 d . . . . .
H24 H -0.111095 0.035021 -0.059764 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0549(13) 0.0841(3) -0.0485(6) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.022515 0.080631 -0.065813 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1712(12) 0.1378(3) -0.0514(6) 0.023(3) Uani 1 1 d . . . . .
C27 C 0.2407(14) 0.1102(3) -0.0140(7) 0.028(3) Uani 1 1 d . . . . .
H27 H 0.213538 0.099356 0.027403 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3484(14) 0.0984(3) -0.0362(7) 0.031(3) Uani 1 1 d . . . . .
H28 H 0.396773 0.079848 -0.009238 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3865(12) 0.1135(3) -0.0977(7) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.459327 0.105020 -0.114384 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3173(12) 0.1413(3) -0.1347(6) 0.024(3) Uani 1 1 d . . . . .
H30 H 0.344211 0.151798 -0.176656 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2079(13) 0.1543(3) -0.1118(6) 0.025(3) Uani 1 1 d . . . . .
H31 H 0.161466 0.173488 -0.136882 0.030 Uiso 1 1 calc R U . . .
C32 C 0.0889(12) 0.1638(3) 0.0801(6) 0.020(2) Uani 1 1 d . . . . .
C33 C 0.0132(14) 0.1582(3) 0.1345(7) 0.028(3) Uani 1 1 d . . . . .
H33 H -0.069775 0.147402 0.119200 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0640(14) 0.1693(4) 0.2119(7) 0.032(3) Uani 1 1 d . . . . .
H34 H 0.014376 0.165839 0.249431 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1834(13) 0.1848(3) 0.2345(6) 0.030(3) Uani 1 1 d . . . . .
H35 H 0.216270 0.191965 0.287313 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2568(13) 0.1900(3) 0.1796(6) 0.028(3) Uani 1 1 d . . . . .
H36 H 0.339106 0.201204 0.194392 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2084(13) 0.1788(3) 0.1033(6) 0.027(3) Uani 1 1 d . . . . .
H37 H 0.259697 0.181627 0.066389 0.032 Uiso 1 1 calc R U . . .
C38 C -0.2380(13) 0.4370(3) -0.0077(6) 0.023(3) Uani 1 1 d . . . . .
P3 P -0.2092(3) 0.40048(7) -0.05556(16) 0.0195(7) Uani 1 1 d . . . . .
C39 C -0.3280(12) 0.3671(3) -0.0617(6) 0.017(2) Uani 1 1 d . . . . .
C40 C -0.2993(13) 0.3334(3) -0.0407(6) 0.023(2) Uani 1 1 d . . . . .
H40 H -0.210585 0.326725 -0.021118 0.028 Uiso 1 1 calc R U . . .
C41 C -0.3968(13) 0.3098(3) -0.0478(6) 0.027(2) Uani 1 1 d . . . . .
H41 H -0.374645 0.286977 -0.033313 0.032 Uiso 1 1 calc R U . . .
C42 C -0.5254(13) 0.3187(3) -0.0756(6) 0.027(3) Uani 1 1 d . . . . .
H42 H -0.592058 0.302015 -0.080682 0.033 Uiso 1 1 calc R U . . .
C43 C -0.5591(15) 0.3525(3) -0.0967(7) 0.030(3) Uani 1 1 d . . . . .
H43 H -0.648267 0.358902 -0.115980 0.035 Uiso 1 1 calc R U . . .
C44 C -0.4623(12) 0.3760(3) -0.0890(6) 0.024(2) Uani 1 1 d . . . . .
H44 H -0.485041 0.398909 -0.102255 0.028 Uiso 1 1 calc R U . . .
C45 C -0.2120(13) 0.4127(3) -0.1549(6) 0.025(3) Uani 1 1 d . . . . .
C46 C -0.0922(14) 0.4236(3) -0.1695(6) 0.030(3) Uani 1 1 d . . . . .
H46 H -0.014288 0.423641 -0.128267 0.036 Uiso 1 1 calc R U . . .
C47 C -0.0886(17) 0.4344(3) -0.2440(7) 0.042(3) Uani 1 1 d . . . . .
H47 H -0.008667 0.441990 -0.253796 0.051 Uiso 1 1 calc R U . . .
C48 C -0.2028(17) 0.4339(4) -0.3042(7) 0.044(3) Uani 1 1 d . . . . .
H48 H -0.200880 0.441135 -0.355426 0.052 Uiso 1 1 calc R U . . .
C49 C -0.3175(17) 0.4231(4) -0.2900(8) 0.044(4) Uani 1 1 d . . . . .
H49 H -0.395270 0.423692 -0.331349 0.052 Uiso 1 1 calc R U . . .
C50 C -0.3237(14) 0.4114(3) -0.2167(6) 0.026(3) Uani 1 1 d . . . . .
H50 H -0.403342 0.402591 -0.208840 0.031 Uiso 1 1 calc R U . . .
C51 C -0.0461(12) 0.3824(3) -0.0233(6) 0.022(2) Uani 1 1 d . . . . .
C52 C -0.0120(13) 0.3534(3) -0.0595(7) 0.022(3) Uani 1 1 d . . . . .
H52 H -0.075737 0.342183 -0.099274 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1141(13) 0.3414(3) -0.0374(7) 0.026(3) Uani 1 1 d . . . . .
H53 H 0.137130 0.321535 -0.061331 0.031 Uiso 1 1 calc R U . . .
C54 C 0.2074(12) 0.3580(3) 0.0193(6) 0.025(2) Uani 1 1 d . . . . .
H54 H 0.294174 0.349296 0.034484 0.030 Uiso 1 1 calc R U . . .
C55 C 0.1760(12) 0.3872(3) 0.0544(6) 0.024(2) Uani 1 1 d . . . . .
H55 H 0.241152 0.398923 0.092299 0.029 Uiso 1 1 calc R U . . .
C56 C 0.0479(12) 0.3990(3) 0.0332(6) 0.022(2) Uani 1 1 d . . . . .
H56 H 0.024749 0.418725 0.057667 0.026 Uiso 1 1 calc R U . . .
P4 P -0.2649(3) 0.43551(7) 0.08627(16) 0.0198(6) Uani 1 1 d . . . . .
C57 C -0.4178(12) 0.4547(3) 0.0913(6) 0.024(2) Uani 1 1 d . . . . .
C58 C -0.5310(13) 0.4476(3) 0.0350(7) 0.028(3) Uani 1 1 d . . . . .
H58 H -0.526799 0.432780 -0.006755 0.034 Uiso 1 1 calc R U . . .
C59 C -0.6504(13) 0.4614(3) 0.0372(7) 0.029(3) Uani 1 1 d . . . . .
H59 H -0.727683 0.455162 -0.001044 0.035 Uiso 1 1 calc R U . . .
C60 C -0.6563(14) 0.4846(3) 0.0966(7) 0.030(3) Uani 1 1 d . . . . .
H60 H -0.737125 0.494883 0.097895 0.035 Uiso 1 1 calc R U . . .
C61 C -0.5445(14) 0.4921(3) 0.1525(7) 0.031(3) Uani 1 1 d . . . . .
H61 H -0.549196 0.507104 0.193984 0.037 Uiso 1 1 calc R U . . .
C62 C -0.4237(13) 0.4784(3) 0.1503(6) 0.027(3) Uani 1 1 d . . . . .
H62 H -0.346259 0.484974 0.188080 0.032 Uiso 1 1 calc R U . . .
C63 C -0.1403(12) 0.4547(3) 0.1637(6) 0.019(2) Uani 1 1 d . . . . .
C64 C -0.0413(12) 0.4747(3) 0.1490(6) 0.021(2) Uani 1 1 d . . . . .
H64 H -0.036420 0.478552 0.096539 0.025 Uiso 1 1 calc R U . . .
C65 C 0.0524(13) 0.4895(3) 0.2119(6) 0.026(3) Uani 1 1 d . . . . .
H65 H 0.120140 0.503360 0.202069 0.032 Uiso 1 1 calc R U . . .
C66 C 0.0444(12) 0.4834(3) 0.2883(6) 0.026(3) Uani 1 1 d . . . . .
H66 H 0.108445 0.492859 0.330922 0.031 Uiso 1 1 calc R U . . .
C67 C -0.0571(13) 0.4636(3) 0.3033(7) 0.029(3) Uani 1 1 d . . . . .
H67 H -0.064858 0.460548 0.355501 0.034 Uiso 1 1 calc R U . . .
C68 C -0.1437(13) 0.4488(3) 0.2426(6) 0.022(2) Uani 1 1 d . . . . .
H68 H -0.208607 0.434144 0.253051 0.026 Uiso 1 1 calc R U . . .
C69 C -0.2645(12) 0.3920(3) 0.1189(6) 0.023(2) Uani 1 1 d . . . . .
C70 C -0.1464(13) 0.3757(3) 0.1448(6) 0.023(2) Uani 1 1 d . . . . .
H70 H -0.067858 0.388093 0.148262 0.027 Uiso 1 1 calc R U . . .
C71 C -0.1379(14) 0.3417(3) 0.1662(7) 0.026(3) Uani 1 1 d . . . . .
H71 H -0.055150 0.330916 0.183298 0.032 Uiso 1 1 calc R U . . .
C72 C -0.2534(13) 0.3239(3) 0.1619(6) 0.028(3) Uani 1 1 d . . . . .
H72 H -0.250898 0.300394 0.173669 0.034 Uiso 1 1 calc R U . . .
C73 C -0.3723(13) 0.3409(3) 0.1402(6) 0.025(2) Uani 1 1 d . . . . .
H73 H -0.451061 0.329213 0.140483 0.031 Uiso 1 1 calc R U . . .
C74 C -0.3772(12) 0.3746(3) 0.1182(6) 0.021(2) Uani 1 1 d . . . . .
H74 H -0.459457 0.385733 0.102389 0.025 Uiso 1 1 calc R U . . .
O1 O 0.7396(16) 0.1352(3) 0.1844(8) 0.091(5) Uani 1 1 d . . . . .
C75 C 0.665(2) 0.1661(5) 0.1779(11) 0.075(5) Uani 1 1 d . . . . .
H751 H 0.724986 0.185556 0.179514 0.090 Uiso 1 1 calc R U . . .
H752 H 0.626782 0.167985 0.223614 0.090 Uiso 1 1 calc R U . . .
C76 C 0.5579(17) 0.1680(4) 0.1045(9) 0.052(4) Uani 1 1 d . . . . .
H761 H 0.517783 0.190583 0.100211 0.078 Uiso 1 1 calc R U . . .
H762 H 0.491477 0.150868 0.106006 0.078 Uiso 1 1 calc R U . . .
H763 H 0.593899 0.163981 0.059115 0.078 Uiso 1 1 calc R U . . .
C77 C 0.696(2) 0.1070(4) 0.2137(11) 0.080(6) Uani 1 1 d . . . . .
H771 H 0.607904 0.101250 0.181048 0.096 Uiso 1 1 calc R U . . .
H772 H 0.688041 0.111801 0.267566 0.096 Uiso 1 1 calc R U . . .
C78 C 0.7835(19) 0.0780(4) 0.2159(11) 0.077(6) Uani 1 1 d . . . . .
H781 H 0.746117 0.058075 0.235381 0.116 Uiso 1 1 calc R U . . .
H782 H 0.869423 0.083081 0.250960 0.116 Uiso 1 1 calc R U . . .
H783 H 0.793369 0.073506 0.162974 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.147(11) . ?
Sb1 Cl1 2.381(3) . ?
Sb1 Cl2 2.587(3) . ?
Sb1 Cl3 2.718(3) . ?
Sb2 C38 2.121(12) . ?
Sb2 Cl4 2.379(3) . ?
Sb2 Cl6 2.565(3) . ?
Sb2 Cl5 2.723(3) . ?
C1 P2 1.731(11) . ?
C1 P1 1.736(11) . ?
P1 C8 1.793(12) . ?
P1 C14 1.811(11) . ?
P1 C2 1.822(11) . ?
C2 C3 1.386(16) . ?
C2 C7 1.388(16) . ?
C3 C4 1.388(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.393(15) . ?
C8 C13 1.436(17) . ?
C9 C10 1.389(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.387(16) . ?
C14 C19 1.402(16) . ?
C15 C16 1.413(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P2 C20 1.815(12) . ?
P2 C32 1.832(11) . ?
P2 C26 1.833(12) . ?
C20 C25 1.365(16) . ?
C20 C21 1.431(17) . ?
C21 C22 1.348(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.383(17) . ?
C26 C31 1.383(15) . ?
C27 C28 1.371(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(17) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.359(17) . ?
C32 C33 1.408(15) . ?
C33 C34 1.402(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(16) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 P3 1.735(12) . ?
C38 P4 1.747(11) . ?
P3 C39 1.802(12) . ?
P3 C45 1.807(10) . ?
P3 C51 1.817(12) . ?
C39 C40 1.394(15) . ?
C39 C44 1.420(17) . ?
C40 C41 1.370(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(18) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.389(18) . ?
C45 C46 1.418(18) . ?
C46 C47 1.387(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.36(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.381(16) . ?
C51 C52 1.399(16) . ?
C52 C53 1.373(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(17) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P4 C57 1.804(12) . ?
P4 C63 1.805(12) . ?
P4 C69 1.813(12) . ?
C57 C58 1.375(17) . ?
C57 C62 1.411(16) . ?
C58 C59 1.380(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.366(19) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(18) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.384(16) . ?
C63 C68 1.417(14) . ?
C64 C65 1.411(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.405(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.351(17) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.370(16) . ?
C69 C70 1.373(17) . ?
C70 C71 1.390(16) . ?
C70 H70 0.9500 . ?
C71 C72 1.392(18) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(15) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
O1 C77 1.35(2) . ?
O1 C75 1.44(2) . ?
C75 C76 1.49(2) . ?
C75 H751 0.9900 . ?
C75 H752 0.9900 . ?
C76 H761 0.9800 . ?
C76 H762 0.9800 . ?
C76 H763 0.9800 . ?
C77 C78 1.46(2) . ?
C77 H771 0.9900 . ?
C77 H772 0.9900 . ?
C78 H781 0.9800 . ?
C78 H782 0.9800 . ?
C78 H783 0.9800 . ?

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
C1 Sb1 Cl1 94.2(3) . . ?
C1 Sb1 Cl2 96.6(3) . . ?
Cl1 Sb1 Cl2 90.94(11) . . ?
C1 Sb1 Cl3 91.8(3) . . ?
Cl1 Sb1 Cl3 88.91(10) . . ?
Cl2 Sb1 Cl3 171.57(10) . . ?
C38 Sb2 Cl4 95.9(3) . . ?
C38 Sb2 Cl6 95.3(4) . . ?
Cl4 Sb2 Cl6 89.75(11) . . ?
C38 Sb2 Cl5 90.5(4) . . ?
Cl4 Sb2 Cl5 89.60(11) . . ?
Cl6 Sb2 Cl5 174.21(11) . . ?
P2 C1 P1 123.6(7) . . ?
P2 C1 Sb1 111.9(5) . . ?
P1 C1 Sb1 124.5(6) . . ?
C1 P1 C8 112.2(5) . . ?
C1 P1 C14 118.9(6) . . ?
C8 P1 C14 106.0(5) . . ?
C1 P1 C2 109.9(5) . . ?
C8 P1 C2 107.1(6) . . ?
C14 P1 C2 101.7(5) . . ?
C3 C2 C7 121.1(11) . . ?
C3 C2 P1 118.7(9) . . ?
C7 C2 P1 120.2(9) . . ?
C2 C3 C4 119.6(12) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.3(12) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.4(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.7(12) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 117.6(11) . . ?
C2 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C9 C8 C13 117.6(11) . . ?
C9 C8 P1 119.6(9) . . ?
C13 C8 P1 122.7(9) . . ?
C10 C9 C8 122.2(11) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.2(11) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 119.8(12) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 121.2(11) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 120.0(11) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 120.3(10) . . ?
C15 C14 P1 123.3(8) . . ?
C19 C14 P1 116.4(9) . . ?
C14 C15 C16 119.5(10) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.8(12) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 121.2(11) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.2(11) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 118.8(12) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C1 P2 C20 115.2(6) . . ?
C1 P2 C32 106.9(5) . . ?
C20 P2 C32 107.8(5) . . ?
C1 P2 C26 116.1(5) . . ?
C20 P2 C26 107.4(6) . . ?
C32 P2 C26 102.4(6) . . ?
C25 C20 C21 117.7(11) . . ?
C25 C20 P2 124.5(9) . . ?
C21 C20 P2 117.8(9) . . ?
C22 C21 C20 119.5(11) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 122.4(12) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 117.8(12) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 120.0(12) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20 C25 C24 122.4(12) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C31 121.2(11) . . ?
C27 C26 P2 120.1(9) . . ?
C31 C26 P2 118.6(9) . . ?
C28 C27 C26 120.7(11) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.0(12) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.2(11) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 121.7(10) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 117.1(11) . . ?
C26 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C37 C32 C33 120.3(10) . . ?
C37 C32 P2 119.5(8) . . ?
C33 C32 P2 120.2(9) . . ?
C34 C33 C32 117.9(12) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C35 C34 C33 121.5(12) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 119.6(11) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.4(13) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C32 C37 C36 121.3(11) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
P3 C38 P4 121.4(7) . . ?
P3 C38 Sb2 111.8(5) . . ?
P4 C38 Sb2 126.6(6) . . ?
C38 P3 C39 115.6(6) . . ?
C38 P3 C45 106.6(6) . . ?
C39 P3 C45 107.1(5) . . ?
C38 P3 C51 116.3(6) . . ?
C39 P3 C51 108.7(6) . . ?
C45 P3 C51 101.1(6) . . ?
C40 C39 C44 117.2(11) . . ?
C40 C39 P3 125.5(10) . . ?
C44 C39 P3 117.3(9) . . ?
C41 C40 C39 121.2(12) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.8(12) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.9(13) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 119.2(14) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C39 121.7(12) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C50 C45 C46 119.2(10) . . ?
C50 C45 P3 123.5(9) . . ?
C46 C45 P3 117.2(9) . . ?
C47 C46 C45 120.1(13) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 119.5(13) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 120.2(12) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 121.7(15) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 119.1(13) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
C56 C51 C52 119.8(11) . . ?
C56 C51 P3 119.3(9) . . ?
C52 C51 P3 120.6(9) . . ?
C53 C52 C51 119.6(12) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.4(12) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 120.7(12) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 119.0(11) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C51 C56 C55 120.4(11) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C38 P4 C57 113.0(6) . . ?
C38 P4 C63 116.1(6) . . ?
C57 P4 C63 106.0(5) . . ?
C38 P4 C69 110.1(5) . . ?
C57 P4 C69 108.4(6) . . ?
C63 P4 C69 102.5(5) . . ?
C58 C57 C62 118.4(11) . . ?
C58 C57 P4 120.2(9) . . ?
C62 C57 P4 121.3(10) . . ?
C57 C58 C59 122.2(11) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C60 119.3(13) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C61 C60 C59 119.2(12) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 121.6(12) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C61 C62 C57 119.2(12) . . ?
C61 C62 H62 120.4 . . ?
C57 C62 H62 120.4 . . ?
C64 C63 C68 118.8(10) . . ?
C64 C63 P4 122.6(8) . . ?
C68 C63 P4 118.6(9) . . ?
C63 C64 C65 120.1(9) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 119.2(11) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 120.8(11) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 119.2(10) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C67 C68 C63 121.8(11) . . ?
C67 C68 H68 119.1 . . ?
C63 C68 H68 119.1 . . ?
C74 C69 C70 118.8(11) . . ?
C74 C69 P4 122.6(10) . . ?
C70 C69 P4 118.6(9) . . ?
C69 C70 C71 122.2(12) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
C70 C71 C72 118.5(13) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
C73 C72 C71 119.2(12) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
C74 C73 C72 120.6(12) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C69 C74 C73 120.5(12) . . ?
C69 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C77 O1 C75 119.8(15) . . ?
O1 C75 C76 113.2(16) . . ?
O1 C75 H751 108.9 . . ?
C76 C75 H751 108.9 . . ?
O1 C75 H752 108.9 . . ?
C76 C75 H752 108.9 . . ?
H751 C75 H752 107.8 . . ?
C75 C76 H761 109.5 . . ?
C75 C76 H762 109.5 . . ?
H761 C76 H762 109.5 . . ?
C75 C76 H763 109.5 . . ?
H761 C76 H763 109.5 . . ?
H762 C76 H763 109.5 . . ?
O1 C77 C78 112.5(18) . . ?
O1 C77 H771 109.1 . . ?
C78 C77 H771 109.1 . . ?
O1 C77 H772 109.1 . . ?
C78 C77 H772 109.1 . . ?
H771 C77 H772 107.8 . . ?
C77 C78 H781 109.5 . . ?
C77 C78 H782 109.5 . . ?
H781 C78 H782 109.5 . . ?
C77 C78 H783 109.5 . . ?
H781 C78 H783 109.5 . . ?
H782 C78 H783 109.5 . . ?

_refine_diff_density_max         1.546
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_5_CCDC_1908268
_database_code_depnum_ccdc_archive 'CCDC 1908268'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[BiCl~3~(C{PPh~3~}~2~)]'
_chemical_formula_sum            'C37 H30 Bi Cl3 P2'
_chemical_formula_weight         851.88

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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.931(1)
_cell_length_b                   15.347(1)
_cell_length_c                   16.821(1)
_cell_angle_alpha                90
_cell_angle_beta                 99.34(1)
_cell_angle_gamma                90
_cell_volume                     3293.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7500
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      25.2

_exptl_crystal_description       columns
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    5.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS-2T (Stoe)'
_diffrn_measurement_method       'IPDS-2T (Stoe)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6347
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         25.891
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6347
_reflns_number_gt                5659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'IPDS-2T (Stoe)'
_computing_cell_refinement       'IPDS-2T (Stoe)'
_computing_data_reduction        'IPDS-2T (Stoe)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6347
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.13061(2) 0.51842(2) 0.11492(2) 0.01844(4) Uani 1 1 d . . . . .
Cl1 Cl -0.02049(5) 0.39645(4) 0.06381(4) 0.02311(14) Uani 1 1 d . . . . .
Cl2 Cl 0.28569(5) 0.64091(4) 0.13013(4) 0.02465(14) Uani 1 1 d . . . . .
Cl3 Cl 0.03321(5) 0.57748(5) 0.21973(4) 0.02498(14) Uani 1 1 d . . . . .
C1 C 0.23121(18) 0.42967(17) 0.20482(15) 0.0169(5) Uani 1 1 d . . . . .
P1 P 0.22608(5) 0.42149(4) 0.30590(4) 0.01731(14) Uani 1 1 d . . . . .
C2 C 0.11330(19) 0.36346(17) 0.33019(16) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.1141(2) 0.32961(18) 0.40758(17) 0.0223(6) Uani 1 1 d . . . . .
H31 H 0.175757 0.333625 0.446723 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0254(2) 0.29037(18) 0.42712(18) 0.0248(6) Uani 1 1 d . . . . .
H41 H 0.025704 0.268138 0.479869 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0644(2) 0.28347(18) 0.36951(19) 0.0265(6) Uani 1 1 d . . . . .
H51 H -0.125658 0.256898 0.382979 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0646(2) 0.31534(19) 0.29255(18) 0.0264(6) Uani 1 1 d . . . . .
H61 H -0.125532 0.309461 0.252980 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0231(2) 0.35550(18) 0.27293(17) 0.0215(6) Uani 1 1 d . . . . .
H71 H 0.022074 0.377857 0.220137 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2268(2) 0.52617(18) 0.35616(16) 0.0209(6) Uani 1 1 d . . . . .
C9 C 0.1663(2) 0.53987(19) 0.41645(18) 0.0252(6) Uani 1 1 d . . . . .
H91 H 0.123778 0.494190 0.431406 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1681(2) 0.6196(2) 0.45445(18) 0.0305(7) Uani 1 1 d . . . . .
H101 H 0.127492 0.628152 0.496062 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2284(2) 0.6873(2) 0.43265(19) 0.0300(7) Uani 1 1 d . . . . .
H111 H 0.227858 0.742478 0.458122 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2896(2) 0.6739(2) 0.37348(18) 0.0282(6) Uani 1 1 d . . . . .
H121 H 0.332696 0.719598 0.359214 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2880(2) 0.59357(18) 0.33480(17) 0.0237(6) Uani 1 1 d . . . . .
H131 H 0.329083 0.584957 0.293510 0.028 Uiso 1 1 calc R U . . .
C14 C 0.33867(19) 0.36321(18) 0.35902(16) 0.0194(5) Uani 1 1 d . . . . .
C15 C 0.42710(19) 0.4083(2) 0.39699(16) 0.0221(6) Uani 1 1 d . . . . .
H151 H 0.427802 0.470201 0.396563 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5138(2) 0.3628(2) 0.43527(17) 0.0254(6) Uani 1 1 d . . . . .
H161 H 0.573660 0.393545 0.461123 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5132(2) 0.2722(2) 0.43590(17) 0.0262(6) Uani 1 1 d . . . . .
H171 H 0.572856 0.241054 0.461732 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4256(2) 0.2274(2) 0.39878(17) 0.0258(6) Uani 1 1 d . . . . .
H181 H 0.425034 0.165537 0.399526 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3385(2) 0.27245(19) 0.36050(17) 0.0224(6) Uani 1 1 d . . . . .
H191 H 0.278635 0.241303 0.335208 0.027 Uiso 1 1 calc R U . . .
P2 P 0.31679(5) 0.37094(4) 0.15853(4) 0.01758(14) Uani 1 1 d . . . . .
C20 C 0.45269(19) 0.38633(18) 0.20286(15) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.4871(2) 0.47253(18) 0.21390(16) 0.0212(6) Uani 1 1 d . . . . .
H211 H 0.439949 0.519349 0.198856 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5903(2) 0.48921(19) 0.24685(17) 0.0238(6) Uani 1 1 d . . . . .
H221 H 0.614489 0.547662 0.252965 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6587(2) 0.42112(19) 0.27099(17) 0.0253(6) Uani 1 1 d . . . . .
H231 H 0.729556 0.433127 0.293228 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6242(2) 0.3357(2) 0.26286(17) 0.0244(6) Uani 1 1 d . . . . .
H241 H 0.670830 0.289322 0.280710 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5209(2) 0.31788(19) 0.22844(16) 0.0223(6) Uani 1 1 d . . . . .
H251 H 0.497032 0.259329 0.222449 0.027 Uiso 1 1 calc R U . . .
C26 C 0.30155(19) 0.40769(18) 0.05456(16) 0.0200(5) Uani 1 1 d . . . . .
C27 C 0.3622(2) 0.47314(18) 0.02700(17) 0.0228(6) Uani 1 1 d . . . . .
H271 H 0.420900 0.496347 0.061916 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3371(2) 0.5041(2) -0.05090(18) 0.0263(6) Uani 1 1 d . . . . .
H281 H 0.378305 0.548720 -0.069294 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2518(2) 0.4703(2) -0.10227(17) 0.0270(6) Uani 1 1 d . . . . .
H291 H 0.233588 0.492872 -0.155289 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1935(2) 0.4039(2) -0.07644(17) 0.0255(6) Uani 1 1 d . . . . .
H301 H 0.136245 0.379682 -0.112156 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2182(2) 0.37259(18) 0.00150(17) 0.0221(6) Uani 1 1 d . . . . .
H311 H 0.177930 0.326708 0.018917 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2895(2) 0.25525(18) 0.14594(16) 0.0217(6) Uani 1 1 d . . . . .
C33 C 0.1970(2) 0.22295(19) 0.16686(17) 0.0243(6) Uani 1 1 d . . . . .
H331 H 0.155152 0.259182 0.194619 0.029 Uiso 1 1 calc R U . . .
C34 C 0.1655(2) 0.1377(2) 0.14729(18) 0.0289(7) Uani 1 1 d . . . . .
H341 H 0.102678 0.115636 0.162060 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2259(2) 0.08548(19) 0.10644(17) 0.0299(7) Uani 1 1 d . . . . .
H351 H 0.204486 0.027415 0.092884 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3183(2) 0.11745(19) 0.08496(17) 0.0286(6) Uani 1 1 d . . . . .
H361 H 0.360141 0.080972 0.057417 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3491(2) 0.20214(18) 0.10365(17) 0.0237(6) Uani 1 1 d . . . . .
H371 H 0.411190 0.224288 0.087621 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 C1 2.279(2) . ?
Bi1 Cl3 2.4972(7) . ?
Bi1 Cl2 2.7303(7) . ?
Bi1 Cl1 2.7414(7) . ?
C1 P2 1.710(2) . ?
C1 P1 1.717(3) . ?
P1 C2 1.811(3) . ?
P1 C8 1.815(3) . ?
P1 C14 1.815(3) . ?
C2 C7 1.392(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.382(4) . ?
C3 H31 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H41 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H51 0.9500 . ?
C6 C7 1.377(4) . ?
C6 H61 0.9500 . ?
C7 H71 0.9500 . ?
C8 C13 1.385(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.379(4) . ?
C9 H91 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H101 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H111 0.9500 . ?
C12 C13 1.393(4) . ?
C12 H121 0.9500 . ?
C13 H131 0.9500 . ?
C14 C19 1.393(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.388(4) . ?
C15 H151 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H161 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H171 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H181 0.9500 . ?
C19 H191 0.9500 . ?
P2 C20 1.810(3) . ?
P2 C32 1.816(3) . ?
P2 C26 1.817(3) . ?
C20 C25 1.394(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.383(4) . ?
C21 H211 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H221 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H231 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H241 0.9500 . ?
C25 H251 0.9500 . ?
C26 C31 1.391(4) . ?
C26 C27 1.399(4) . ?
C27 C28 1.382(4) . ?
C27 H271 0.9500 . ?
C28 C29 1.386(4) . ?
C28 H281 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H291 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H301 0.9500 . ?
C31 H311 0.9500 . ?
C32 C33 1.392(4) . ?
C32 C37 1.394(4) . ?
C33 C34 1.394(4) . ?
C33 H331 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H341 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H351 0.9500 . ?
C36 C37 1.381(4) . ?
C36 H361 0.9500 . ?
C37 H371 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Bi1 Cl3 92.72(6) . . ?
C1 Bi1 Cl2 91.02(7) . . ?
Cl3 Bi1 Cl2 97.52(2) . . ?
C1 Bi1 Cl1 95.80(7) . . ?
Cl3 Bi1 Cl1 93.08(2) . . ?
Cl2 Bi1 Cl1 167.11(2) . . ?
P2 C1 P1 122.98(15) . . ?
P2 C1 Bi1 110.78(12) . . ?
P1 C1 Bi1 126.24(13) . . ?
C1 P1 C2 114.92(12) . . ?
C1 P1 C8 113.49(13) . . ?
C2 P1 C8 105.88(12) . . ?
C1 P1 C14 111.51(12) . . ?
C2 P1 C14 104.92(12) . . ?
C8 P1 C14 105.30(12) . . ?
C7 C2 C3 119.3(2) . . ?
C7 C2 P1 120.1(2) . . ?
C3 C2 P1 120.5(2) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H31 119.9 . . ?
C2 C3 H31 119.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H41 120.0 . . ?
C5 C4 H41 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H51 120.0 . . ?
C4 C5 H51 120.0 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H61 119.8 . . ?
C5 C6 H61 119.8 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H71 119.9 . . ?
C2 C7 H71 119.9 . . ?
C13 C8 C9 119.2(3) . . ?
C13 C8 P1 120.0(2) . . ?
C9 C8 P1 120.8(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H91 119.9 . . ?
C8 C9 H91 119.9 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H101 119.6 . . ?
C11 C10 H101 119.6 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H111 120.2 . . ?
C10 C11 H111 120.2 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H121 120.0 . . ?
C13 C12 H121 120.0 . . ?
C8 C13 C12 120.4(3) . . ?
C8 C13 H131 119.8 . . ?
C12 C13 H131 119.8 . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 P1 119.9(2) . . ?
C15 C14 P1 120.8(2) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H151 120.0 . . ?
C14 C15 H151 120.0 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H161 119.9 . . ?
C17 C16 H161 119.9 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H171 120.1 . . ?
C16 C17 H171 120.1 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H181 119.8 . . ?
C19 C18 H181 119.8 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H191 119.9 . . ?
C14 C19 H191 119.9 . . ?
C1 P2 C20 113.61(12) . . ?
C1 P2 C32 116.15(13) . . ?
C20 P2 C32 109.45(13) . . ?
C1 P2 C26 107.31(12) . . ?
C20 P2 C26 107.60(12) . . ?
C32 P2 C26 101.69(12) . . ?
C25 C20 C21 120.0(2) . . ?
C25 C20 P2 123.5(2) . . ?
C21 C20 P2 116.4(2) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H211 120.2 . . ?
C20 C21 H211 120.2 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H221 119.8 . . ?
C23 C22 H221 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H231 119.8 . . ?
C22 C23 H231 119.8 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H241 120.0 . . ?
C25 C24 H241 120.0 . . ?
C20 C25 C24 119.7(3) . . ?
C20 C25 H251 120.1 . . ?
C24 C25 H251 120.1 . . ?
C31 C26 C27 118.9(3) . . ?
C31 C26 P2 116.7(2) . . ?
C27 C26 P2 124.2(2) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H271 119.9 . . ?
C26 C27 H271 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H281 119.9 . . ?
C29 C28 H281 119.9 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H291 120.0 . . ?
C28 C29 H291 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H301 120.0 . . ?
C31 C30 H301 120.0 . . ?
C30 C31 C26 120.6(3) . . ?
C30 C31 H311 119.7 . . ?
C26 C31 H311 119.7 . . ?
C33 C32 C37 119.3(3) . . ?
C33 C32 P2 118.5(2) . . ?
C37 C32 P2 121.2(2) . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H331 119.8 . . ?
C34 C33 H331 119.8 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H341 120.1 . . ?
C33 C34 H341 120.1 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H351 119.9 . . ?
C36 C35 H351 119.9 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H361 120.0 . . ?
C35 C36 H361 120.0 . . ?
C36 C37 C32 120.2(3) . . ?
C36 C37 H371 119.9 . . ?
C32 C37 H371 119.9 . . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_[3][GaCl4]_(CCDC_1908266)
_database_code_depnum_ccdc_archive 'CCDC 1908266'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 As Cl2 P2, Cl4 Ga'
_chemical_formula_sum            'C37 H30 As Cl6 Ga P2'
_chemical_formula_weight         893.89
_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'
As As 0.0499 2.0058 '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'
Ga Ga 0.2307 1.6083 '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'

_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                   10.7120(9)
_cell_length_b                   12.9281(12)
_cell_length_c                   15.1481(13)
_cell_angle_alpha                67.318(7)
_cell_angle_beta                 72.364(7)
_cell_angle_gamma                89.533(7)
_cell_volume                     1830.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.48
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.5883
_exptl_absorpt_correction_T_min  0.4082
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'crystallization from toluene at ambient temperature'
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.085
_exptl_crystal_size_rad          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16235
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6567
_reflns_number_total             7982
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      0.980
_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)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C13(H13), C21(H21), C27(H27), C31(H31), C19(H19), C36(H36), C3(H3),
 C12(H12), C33(H33), C30(H30), C23(H23), C7(H7), C24(H24), C22(H22), C28(H28),
 C35(H35), C29(H29), C25(H25), C34(H34), C15(H15), C16(H16), C5(H5), C9(H9),
 C17(H17), C18(H18), C6(H6), C10(H10), C4(H4), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.21686(2) 0.56138(2) 0.40993(2) 0.01653(6) Uani 1 1 d . . . . .
Ga1 Ga 0.15857(2) 0.03246(2) 0.65350(2) 0.01908(7) Uani 1 1 d . . . . .
Cl1 Cl 0.10908(5) 0.39128(4) 0.48147(4) 0.02024(11) Uani 1 1 d . . . . .
P1 P 0.19255(5) 0.49588(4) 0.22875(4) 0.01393(11) Uani 1 1 d . . . . .
Cl2 Cl 0.41011(5) 0.50707(5) 0.42938(4) 0.02437(12) Uani 1 1 d . . . . .
Cl3 Cl 0.18531(6) 0.16651(5) 0.70217(4) 0.02656(13) Uani 1 1 d . . . . .
P2 P 0.33566(5) 0.72256(4) 0.19079(4) 0.01479(11) Uani 1 1 d . . . . .
Cl5 Cl 0.12323(6) 0.09677(5) 0.51056(4) 0.02758(13) Uani 1 1 d . . . . .
Cl4 Cl -0.00845(6) -0.08937(5) 0.76907(4) 0.02999(14) Uani 1 1 d . . . . .
Cl6 Cl 0.33550(6) -0.05277(5) 0.64174(5) 0.02771(13) Uani 1 1 d . . . . .
C14 C 0.5100(2) 0.72725(18) 0.12703(15) 0.0178(4) Uani 1 1 d . . . . .
C8 C 0.2641(2) 0.80236(17) 0.09524(16) 0.0172(4) Uani 1 1 d . . . . .
C37 C 0.3471(2) 0.56916(17) 0.02851(16) 0.0175(4) Uani 1 1 d . . . . .
H37 H 0.416857 0.543985 0.055054 0.021 Uiso 1 1 calc R . . . .
C2 C 0.3358(2) 0.79572(18) 0.27126(15) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.1303(2) 0.81532(17) 0.12589(16) 0.0185(4) Uani 1 1 d . . . . .
H13 H 0.080426 0.784939 0.195871 0.022 Uiso 1 1 calc R . . . .
C21 C 0.3528(2) 0.33836(18) 0.30804(15) 0.0189(4) Uani 1 1 d . . . . .
H21 H 0.363762 0.382992 0.343030 0.023 Uiso 1 1 calc R . . . .
C26 C 0.0163(2) 0.45392(18) 0.28677(14) 0.0157(4) Uani 1 1 d . . . . .
C27 C -0.0394(2) 0.34602(19) 0.31098(16) 0.0207(4) Uani 1 1 d . . . . .
H27 H 0.015442 0.290057 0.302741 0.025 Uiso 1 1 calc R . . . .
C32 C 0.2203(2) 0.55920(17) 0.09357(15) 0.0155(4) Uani 1 1 d . . . . .
C31 C -0.0650(2) 0.53471(18) 0.30037(15) 0.0182(4) Uani 1 1 d . . . . .
H31 H -0.027057 0.608147 0.285404 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5708(2) 0.62942(19) 0.14197(16) 0.0200(4) Uani 1 1 d . . . . .
H19 H 0.520015 0.557685 0.183533 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2485(2) 0.58960(17) 0.26930(15) 0.0147(4) Uani 1 1 d . . . . .
C36 C 0.3720(2) 0.61597(18) -0.07549(16) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.458961 0.623358 -0.120029 0.023 Uiso 1 1 calc R . . . .
C20 C 0.2748(2) 0.37018(17) 0.24524(15) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.2310(2) 0.85232(19) 0.30240(17) 0.0218(5) Uani 1 1 d . . . . .
H3 H 0.158742 0.857738 0.277419 0.026 Uiso 1 1 calc R . . . .
C12 C 0.0700(2) 0.87180(18) 0.05543(18) 0.0224(5) Uani 1 1 d . . . . .
H12 H -0.021010 0.880486 0.076950 0.027 Uiso 1 1 calc R . . . .
C33 C 0.1178(2) 0.59429(18) 0.05448(16) 0.0192(4) Uani 1 1 d . . . . .
H33 H 0.030698 0.586536 0.098829 0.023 Uiso 1 1 calc R . . . .
C30 C -0.2010(2) 0.50876(19) 0.33559(16) 0.0214(5) Uani 1 1 d . . . . .
H30 H -0.256169 0.564649 0.343452 0.026 Uiso 1 1 calc R . . . .
C23 C 0.3988(2) 0.17644(19) 0.26805(17) 0.0242(5) Uani 1 1 d . . . . .
H23 H 0.441674 0.110416 0.275614 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4417(2) 0.78962(19) 0.30848(17) 0.0214(5) Uani 1 1 d . . . . .
H7 H 0.514687 0.752877 0.286991 0.026 Uiso 1 1 calc R . . . .
C24 C 0.3213(2) 0.20715(19) 0.20595(18) 0.0243(5) Uani 1 1 d . . . . .
H24 H 0.309754 0.161634 0.171849 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4143(2) 0.24137(19) 0.31927(16) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.467191 0.219476 0.362200 0.027 Uiso 1 1 calc R . . . .
C28 C -0.1755(2) 0.3203(2) 0.34724(17) 0.0249(5) Uani 1 1 d . . . . .
H28 H -0.213933 0.246378 0.364017 0.030 Uiso 1 1 calc R . . . .
C35 C 0.2704(2) 0.65183(19) -0.11420(16) 0.0217(5) Uani 1 1 d . . . . .
H35 H 0.287797 0.684208 -0.185325 0.026 Uiso 1 1 calc R . . . .
C29 C -0.2558(2) 0.4017(2) 0.35917(17) 0.0240(5) Uani 1 1 d . . . . .
H29 H -0.349087 0.383531 0.383700 0.029 Uiso 1 1 calc R . . . .
C25 C 0.2605(2) 0.30431(18) 0.19355(17) 0.0204(4) Uani 1 1 d . . . . .
H25 H 0.208877 0.326282 0.149697 0.024 Uiso 1 1 calc R . . . .
C34 C 0.1435(2) 0.64073(19) -0.04975(16) 0.0223(5) Uani 1 1 d . . . . .
H34 H 0.073775 0.664804 -0.076614 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5859(2) 0.83235(19) 0.06766(16) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.545126 0.899530 0.058952 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7202(2) 0.8390(2) 0.02148(17) 0.0236(5) Uani 1 1 d . . . . .
H16 H 0.771512 0.910524 -0.019648 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3357(2) 0.89172(19) 0.40723(16) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.334885 0.923540 0.454387 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3362(2) 0.84680(18) -0.00833(16) 0.0209(5) Uani 1 1 d . . . . .
H9 H 0.426956 0.837823 -0.030425 0.025 Uiso 1 1 calc R . . . .
C17 C 0.7796(2) 0.7409(2) 0.03539(17) 0.0252(5) Uani 1 1 d . . . . .
H17 H 0.871681 0.745371 0.003013 0.030 Uiso 1 1 calc R . . . .
C18 C 0.7059(2) 0.6367(2) 0.09598(18) 0.0241(5) Uani 1 1 d . . . . .
H18 H 0.747641 0.569923 0.106278 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4400(2) 0.8370(2) 0.37652(17) 0.0241(5) Uani 1 1 d . . . . .
H6 H 0.511475 0.831752 0.402234 0.029 Uiso 1 1 calc R . . . .
C10 C 0.2742(2) 0.90405(19) -0.07858(17) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.323271 0.935082 -0.148727 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2318(2) 0.9003(2) 0.36919(17) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.160695 0.939520 0.389307 0.029 Uiso 1 1 calc R . . . .
C11 C 0.1421(3) 0.9160(2) -0.04702(18) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.100207 0.954668 -0.095482 0.031 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
As1 Cl1 2.1883(6) . ?
As1 Cl2 2.2475(6) . ?
As1 C1 1.937(2) . ?
Ga1 Cl3 2.1796(7) . ?
Ga1 Cl5 2.1508(6) . ?
Ga1 Cl4 2.1834(7) . ?
Ga1 Cl6 2.1796(6) . ?
P1 C26 1.809(2) . ?
P1 C32 1.815(2) . ?
P1 C1 1.736(2) . ?
P1 C20 1.810(2) . ?
P2 C14 1.813(2) . ?
P2 C8 1.804(2) . ?
P2 C2 1.809(2) . ?
P2 C1 1.737(2) . ?
C14 C19 1.389(3) . ?
C14 C15 1.396(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.402(3) . ?
C37 H37 0.9500 . ?
C37 C32 1.388(3) . ?
C37 C36 1.390(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.400(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(3) . ?
C21 C22 1.388(3) . ?
C26 C27 1.387(3) . ?
C26 C31 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C32 C33 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(3) . ?
C20 C25 1.397(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C23 C22 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.383(3) . ?
C29 H29 0.9500 . ?
C25 H25 0.9500 . ?
C34 H34 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(3) . ?
C5 C4 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 As1 Cl2 96.11(2) . . ?
C1 As1 Cl1 99.46(6) . . ?
C1 As1 Cl2 101.48(6) . . ?
Cl3 Ga1 Cl4 108.45(3) . . ?
Cl5 Ga1 Cl3 111.92(3) . . ?
Cl5 Ga1 Cl4 109.67(3) . . ?
Cl5 Ga1 Cl6 109.85(3) . . ?
Cl6 Ga1 Cl3 108.38(2) . . ?
Cl6 Ga1 Cl4 108.49(3) . . ?
C26 P1 C32 105.24(9) . . ?
C26 P1 C20 108.74(10) . . ?
C1 P1 C26 112.05(10) . . ?
C1 P1 C32 111.60(10) . . ?
C1 P1 C20 115.37(10) . . ?
C20 P1 C32 103.01(9) . . ?
C8 P2 C14 107.23(10) . . ?
C8 P2 C2 110.12(10) . . ?
C2 P2 C14 102.97(10) . . ?
C1 P2 C14 116.59(10) . . ?
C1 P2 C8 112.71(10) . . ?
C1 P2 C2 106.71(10) . . ?
C19 C14 P2 121.47(17) . . ?
C19 C14 C15 119.7(2) . . ?
C15 C14 P2 118.71(17) . . ?
C13 C8 P2 118.41(16) . . ?
C13 C8 C9 119.10(19) . . ?
C9 C8 P2 122.42(16) . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 119.96(19) . . ?
C36 C37 H37 120.0 . . ?
C3 C2 P2 122.49(17) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 P2 118.57(17) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C27 C26 P1 121.53(16) . . ?
C27 C26 C31 119.6(2) . . ?
C31 C26 P1 118.68(16) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C37 C32 P1 118.26(15) . . ?
C37 C32 C33 119.88(19) . . ?
C33 C32 P1 121.84(16) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C14 C19 H19 120.1 . . ?
C14 C19 C18 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
P1 C1 As1 124.23(11) . . ?
P1 C1 P2 125.21(12) . . ?
P2 C1 As1 110.53(11) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C21 C20 P1 121.24(17) . . ?
C21 C20 C25 119.4(2) . . ?
C25 C20 P1 119.31(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?

_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_CCDC_1908270
_database_code_depnum_ccdc_archive 'CCDC 1908270'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'C37.50 H30 Al Cl6 P3'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.50 H30 Al Cl6 P3'
_chemical_formula_weight         813.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Al Al1 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.313(1)
_cell_length_b                   11.992(1)
_cell_length_c                   16.682(1)
_cell_angle_alpha                100.53(1)
_cell_angle_beta                 100.43(1)
_cell_angle_gamma                104.53(1)
_cell_volume                     1906.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      25.2

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS II (Stoe)'
_diffrn_measurement_method       'IPDS II (Stoe)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16638
_diffrn_reflns_av_unetI/netI     0.1450
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.278
_diffrn_reflns_theta_max         25.912
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7333
_reflns_number_gt                3813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'IPDS II (Stoe)'
_computing_cell_refinement       'IPDS II (Stoe)'
_computing_data_reduction        'IPDS II (Stoe)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7333
_refine_ls_number_parameters     427
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.79030(12) 0.72398(10) 0.21852(8) 0.0263(3) Uani 1 1 d . . . . .
P2 P 0.98182(13) 0.61691(11) 0.14240(9) 0.0328(3) Uani 1 1 d . . . . .
P3 P 0.96042(12) 0.58901(10) 0.31391(8) 0.0250(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85354(14) 0.45612(11) 0.05933(9) 0.0419(3) Uani 1 1 d . . . . .
C1 C 0.8987(5) 0.6348(4) 0.2262(3) 0.0298(11) Uani 1 1 d . . . . .
C2 C 0.8324(5) 0.7781(4) 0.1312(3) 0.0310(11) Uani 1 1 d . . . . .
C3 C 0.9168(5) 0.7219(4) 0.0917(3) 0.0313(11) Uani 1 1 d . . . . .
C4 C 0.9491(5) 0.7494(4) 0.0194(3) 0.0376(13) Uani 1 1 d . . . . .
H41 H 1.003791 0.710410 -0.008599 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9013(5) 0.8338(4) -0.0115(4) 0.0394(13) Uani 1 1 d . . . . .
H51 H 0.924466 0.853237 -0.060815 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8201(5) 0.8916(4) 0.0273(4) 0.0419(13) Uani 1 1 d . . . . .
H61 H 0.788503 0.949869 0.004733 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7853(5) 0.8633(4) 0.0995(3) 0.0372(12) Uani 1 1 d . . . . .
H71 H 0.729748 0.902220 0.126703 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6086(5) 0.6511(4) 0.1887(3) 0.0283(11) Uani 1 1 d . . . . .
C9 C 0.5599(5) 0.5341(4) 0.1412(3) 0.0343(12) Uani 1 1 d . . . . .
H91 H 0.622928 0.491298 0.129406 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4197(5) 0.4808(4) 0.1113(3) 0.0366(12) Uani 1 1 d . . . . .
H101 H 0.387328 0.401499 0.078226 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3262(5) 0.5398(4) 0.1285(3) 0.0383(13) Uani 1 1 d . . . . .
H111 H 0.230109 0.500580 0.109198 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3730(5) 0.6580(4) 0.1744(4) 0.0394(13) Uani 1 1 d . . . . .
H121 H 0.309007 0.700236 0.185369 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5125(5) 0.7126(4) 0.2035(3) 0.0351(12) Uani 1 1 d . . . . .
H131 H 0.544421 0.793207 0.234191 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8237(5) 0.8448(4) 0.3083(3) 0.0270(11) Uani 1 1 d . . . . .
C15 C 0.7506(4) 0.8365(4) 0.3699(3) 0.0271(11) Uani 1 1 d . . . . .
H151 H 0.680934 0.765119 0.365396 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7779(5) 0.9313(4) 0.4381(3) 0.0317(11) Uani 1 1 d . . . . .
H161 H 0.727141 0.924673 0.480050 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8791(5) 1.0355(4) 0.4453(3) 0.0339(12) Uani 1 1 d . . . . .
H171 H 0.897117 1.100982 0.491690 0.041 Uiso 1 1 calc R U . . .
C18 C 0.9544(5) 1.0442(4) 0.3842(3) 0.0349(12) Uani 1 1 d . . . . .
H181 H 1.024409 1.115526 0.389180 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9276(5) 0.9493(4) 0.3164(3) 0.0285(11) Uani 1 1 d . . . . .
H191 H 0.979877 0.955268 0.275135 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8424(5) 0.5850(4) 0.3812(3) 0.0264(11) Uani 1 1 d . . . . .
C21 C 0.8872(5) 0.6407(4) 0.4664(3) 0.0279(11) Uani 1 1 d . . . . .
H211 H 0.982560 0.678289 0.491059 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7911(5) 0.6408(4) 0.5152(3) 0.0329(12) Uani 1 1 d . . . . .
H221 H 0.820999 0.678261 0.573372 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6527(5) 0.5869(4) 0.4795(3) 0.0340(12) Uani 1 1 d . . . . .
H231 H 0.587574 0.590163 0.512817 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6078(5) 0.5279(4) 0.3956(3) 0.0314(12) Uani 1 1 d . . . . .
H241 H 0.512480 0.489012 0.371788 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7020(5) 0.5259(4) 0.3466(3) 0.0271(11) Uani 1 1 d . . . . .
H251 H 0.671623 0.484377 0.289159 0.032 Uiso 1 1 calc R U . . .
C26 C 1.1281(4) 0.6824(4) 0.3741(3) 0.0251(10) Uani 1 1 d . . . . .
C27 C 1.1983(5) 0.6497(4) 0.4415(3) 0.0316(11) Uani 1 1 d . . . . .
H271 H 1.157446 0.577604 0.455191 0.038 Uiso 1 1 calc R U . . .
C28 C 1.3264(5) 0.7213(4) 0.4884(3) 0.0357(12) Uani 1 1 d . . . . .
H281 H 1.372671 0.699985 0.535191 0.043 Uiso 1 1 calc R U . . .
C29 C 1.3872(5) 0.8252(4) 0.4662(3) 0.0364(12) Uani 1 1 d . . . . .
H291 H 1.475756 0.874549 0.497871 0.044 Uiso 1 1 calc R U . . .
C30 C 1.3203(5) 0.8567(4) 0.3993(3) 0.0349(12) Uani 1 1 d . . . . .
H301 H 1.363553 0.927262 0.384545 0.042 Uiso 1 1 calc R U . . .
C31 C 1.1898(5) 0.7868(4) 0.3526(3) 0.0308(11) Uani 1 1 d . . . . .
H311 H 1.143356 0.809903 0.306795 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9841(5) 0.4438(4) 0.2846(3) 0.0263(10) Uani 1 1 d . . . . .
C33 C 1.1053(5) 0.4355(4) 0.2626(3) 0.0311(11) Uani 1 1 d . . . . .
H331 H 1.176221 0.505738 0.266411 0.037 Uiso 1 1 calc R U . . .
C34 C 1.1240(5) 0.3262(4) 0.2351(3) 0.0334(12) Uani 1 1 d . . . . .
H341 H 1.207076 0.321366 0.219708 0.040 Uiso 1 1 calc R U . . .
C35 C 1.0224(5) 0.2245(4) 0.2300(3) 0.0377(13) Uani 1 1 d . . . . .
H351 H 1.035692 0.149183 0.211911 0.045 Uiso 1 1 calc R U . . .
C36 C 0.9011(6) 0.2314(4) 0.2512(4) 0.0422(14) Uani 1 1 d . . . . .
H361 H 0.830536 0.160718 0.246870 0.051 Uiso 1 1 calc R U . . .
C37 C 0.8810(5) 0.3408(4) 0.2788(3) 0.0348(12) Uani 1 1 d . . . . .
H371 H 0.797315 0.345173 0.293546 0.042 Uiso 1 1 calc R U . . .
Al1 Al1 1.60215(15) 0.89555(12) 0.74744(10) 0.0306(4) Uani 1 1 d . . . . .
Cl2 Cl 1.43050(13) 0.95895(11) 0.71169(9) 0.0423(3) Uani 1 1 d . . . . .
Cl3 Cl 1.66944(13) 0.83596(11) 0.63750(9) 0.0416(3) Uani 1 1 d . . . . .
Cl4 Cl 1.54232(14) 0.74933(11) 0.80122(10) 0.0468(4) Uani 1 1 d . . . . .
Cl5 Cl 1.77276(14) 1.03271(12) 0.82990(9) 0.0509(4) Uani 1 1 d . . . . .
C38 C 0.5661(10) 0.1167(6) -0.0129(8) 0.097(5) Uiso 0.5 1 d D . P A -1
H381 H 0.593079 0.136549 -0.061871 0.116 Uiso 0.5 1 d R U P A -1
H382 H 0.507859 0.163939 0.002459 0.116 Uiso 0.5 1 d R U P A -1
Cl8 Cl 0.7102(5) 0.1570(4) 0.0655(3) 0.1093(15) Uiso 0.5 1 d D . P A -1
Cl9 Cl 0.4714(6) -0.0276(4) -0.0400(3) 0.1216(17) Uiso 0.5 1 d D . P A -1


_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
P1 C1 1.734(5) . ?
P1 C2 1.779(5) . ?
P1 C8 1.790(5) . ?
P1 C14 1.798(5) . ?
P2 C1 1.776(5) . ?
P2 C3 1.833(5) . ?
P2 Cl1 2.1138(18) . ?
P3 C1 1.726(5) . ?
P3 C20 1.797(5) . ?
P3 C26 1.801(5) . ?
P3 C32 1.810(4) . ?
C2 C7 1.383(7) . ?
C2 C3 1.409(6) . ?
C3 C4 1.383(7) . ?
C4 C5 1.371(7) . ?
C4 H41 0.9500 . ?
C5 C6 1.386(7) . ?
C5 H51 0.9500 . ?
C6 C7 1.393(7) . ?
C6 H61 0.9500 . ?
C7 H71 0.9500 . ?
C8 C9 1.395(6) . ?
C8 C13 1.405(6) . ?
C9 C10 1.380(7) . ?
C9 H91 0.9500 . ?
C10 C11 1.371(7) . ?
C10 H101 0.9500 . ?
C11 C12 1.398(7) . ?
C11 H111 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H121 0.9500 . ?
C13 H131 0.9500 . ?
C14 C15 1.384(6) . ?
C14 C19 1.396(6) . ?
C15 C16 1.384(6) . ?
C15 H151 0.9500 . ?
C16 C17 1.383(6) . ?
C16 H161 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H171 0.9500 . ?
C18 C19 1.382(7) . ?
C18 H181 0.9500 . ?
C19 H191 0.9500 . ?
C20 C21 1.393(7) . ?
C20 C25 1.401(6) . ?
C21 C22 1.391(6) . ?
C21 H211 0.9500 . ?
C22 C23 1.377(7) . ?
C22 H221 0.9500 . ?
C23 C24 1.383(7) . ?
C23 H231 0.9500 . ?
C24 C25 1.381(6) . ?
C24 H241 0.9500 . ?
C25 H251 0.9500 . ?
C26 C31 1.395(6) . ?
C26 C27 1.396(7) . ?
C27 C28 1.381(6) . ?
C27 H271 0.9500 . ?
C28 C29 1.393(7) . ?
C28 H281 0.9500 . ?
C29 C30 1.367(7) . ?
C29 H291 0.9500 . ?
C30 C31 1.392(7) . ?
C30 H301 0.9500 . ?
C31 H311 0.9500 . ?
C32 C33 1.387(6) . ?
C32 C37 1.388(6) . ?
C33 C34 1.380(6) . ?
C33 H331 0.9500 . ?
C34 C35 1.372(7) . ?
C34 H341 0.9500 . ?
C35 C36 1.378(7) . ?
C35 H351 0.9500 . ?
C36 C37 1.388(6) . ?
C36 H361 0.9500 . ?
C37 H371 0.9500 . ?
Al1 Cl4 2.1195(19) . ?
Al1 Cl2 2.1275(19) . ?
Al1 Cl5 2.1303(19) . ?
Al1 Cl3 2.142(2) . ?
C38 Cl8 1.6898(11) . ?
C38 Cl9 1.6907(11) . ?
C38 H381 0.9600 . ?
C38 H382 0.9599 . ?

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
C1 P1 C2 98.9(2) . . ?
C1 P1 C8 117.1(2) . . ?
C2 P1 C8 106.1(2) . . ?
C1 P1 C14 115.4(2) . . ?
C2 P1 C14 110.6(2) . . ?
C8 P1 C14 107.9(2) . . ?
C1 P2 C3 95.0(2) . . ?
C1 P2 Cl1 103.78(16) . . ?
C3 P2 Cl1 99.29(17) . . ?
C1 P3 C20 109.8(2) . . ?
C1 P3 C26 113.5(2) . . ?
C20 P3 C26 108.4(2) . . ?
C1 P3 C32 110.9(2) . . ?
C20 P3 C32 109.7(2) . . ?
C26 P3 C32 104.3(2) . . ?
P3 C1 P1 127.0(3) . . ?
P3 C1 P2 116.7(3) . . ?
P1 C1 P2 114.8(3) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 P1 125.8(4) . . ?
C3 C2 P1 113.8(4) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 P2 123.4(4) . . ?
C2 C3 P2 116.8(4) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H41 120.4 . . ?
C3 C4 H41 120.4 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H51 119.0 . . ?
C6 C5 H51 119.0 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H61 120.3 . . ?
C7 C6 H61 120.3 . . ?
C2 C7 C6 119.3(5) . . ?
C2 C7 H71 120.3 . . ?
C6 C7 H71 120.3 . . ?
C9 C8 C13 118.6(4) . . ?
C9 C8 P1 119.3(4) . . ?
C13 C8 P1 121.7(3) . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H91 120.1 . . ?
C8 C9 H91 120.1 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H101 119.3 . . ?
C9 C10 H101 119.3 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H111 120.1 . . ?
C12 C11 H111 120.1 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H121 120.3 . . ?
C11 C12 H121 120.3 . . ?
C12 C13 C8 121.1(4) . . ?
C12 C13 H131 119.5 . . ?
C8 C13 H131 119.5 . . ?
C15 C14 C19 119.3(4) . . ?
C15 C14 P1 121.9(3) . . ?
C19 C14 P1 118.8(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H151 119.7 . . ?
C14 C15 H151 119.7 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H161 119.9 . . ?
C15 C16 H161 119.9 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H171 120.1 . . ?
C18 C17 H171 120.1 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H181 119.9 . . ?
C17 C18 H181 119.9 . . ?
C18 C19 C14 120.1(4) . . ?
C18 C19 H191 119.9 . . ?
C14 C19 H191 119.9 . . ?
C21 C20 C25 119.6(4) . . ?
C21 C20 P3 121.4(3) . . ?
C25 C20 P3 119.0(4) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H211 120.3 . . ?
C20 C21 H211 120.3 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H221 119.8 . . ?
C21 C22 H221 119.8 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H231 119.7 . . ?
C24 C23 H231 119.7 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H241 120.1 . . ?
C23 C24 H241 120.1 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H251 119.9 . . ?
C20 C25 H251 119.9 . . ?
C31 C26 C27 119.6(4) . . ?
C31 C26 P3 120.1(4) . . ?
C27 C26 P3 120.2(3) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H271 119.7 . . ?
C26 C27 H271 119.7 . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H281 120.4 . . ?
C29 C28 H281 120.4 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H291 119.8 . . ?
C28 C29 H291 119.8 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H301 119.5 . . ?
C31 C30 H301 119.5 . . ?
C30 C31 C26 119.1(5) . . ?
C30 C31 H311 120.4 . . ?
C26 C31 H311 120.4 . . ?
C33 C32 C37 119.4(4) . . ?
C33 C32 P3 118.9(3) . . ?
C37 C32 P3 121.6(3) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H331 119.7 . . ?
C32 C33 H331 119.7 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H341 120.0 . . ?
C33 C34 H341 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H351 120.0 . . ?
C36 C35 H351 120.0 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H361 119.7 . . ?
C37 C36 H361 119.7 . . ?
C36 C37 C32 119.4(4) . . ?
C36 C37 H371 120.3 . . ?
C32 C37 H371 120.3 . . ?
Cl4 Al1 Cl2 109.86(8) . . ?
Cl4 Al1 Cl5 111.68(9) . . ?
Cl2 Al1 Cl5 111.63(8) . . ?
Cl4 Al1 Cl3 108.15(8) . . ?
Cl2 Al1 Cl3 108.74(9) . . ?
Cl5 Al1 Cl3 106.63(8) . . ?
Cl8 C38 Cl9 117.3(4) . . ?
Cl8 C38 H381 107.7 . . ?
Cl9 C38 H381 107.8 . . ?
Cl8 C38 H382 108.2 . . ?
Cl9 C38 H382 108.2 . . ?
H381 C38 H382 107.2 . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_6_(CCDC_1908269)
_database_code_depnum_ccdc_archive 'CCDC 1908269'
loop_
_audit_author_name
_audit_author_address
'Bernhard Neumueller'
;Fachbereich Chemie der Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Bi Cl F6 O6 P2 S2'
_chemical_formula_sum            'C39 H30 Bi Cl F6 O6 P2 S2'
_chemical_formula_weight         1079.12
_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'
Bi Bi -4.1077 10.2566 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6222(7)
_cell_length_b                   11.1249(3)
_cell_length_c                   18.5706(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.914(2)
_cell_angle_gamma                90
_cell_volume                     4051.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19060
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.6737
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'STOE LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method 'RT from THF'
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.083
_exptl_crystal_size_rad          0.0842
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20885
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.806
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS IIT'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6372
_reflns_number_total             8544
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.626
_refine_diff_density_min         -3.918
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      0.989
_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)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C18(H18), C4(H4), C33(H33), C13(H13), C15(H15), C25(H25),
 C17(H17), C37(H37), C7(H7), C28(H28), C6(H6), C31(H31), C29(H29), C16(H16),
 C21(H21), C34(H34), C27(H27), C36(H36), C35(H35), C5(H5), C30(H30), C24(H24),
 C9(H9), C12(H12), C11(H11), C22(H22), C10(H10), C23(H23)
;
_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
Bi1 Bi 0.25519(2) 0.32139(2) 0.77733(2) 0.03156(10) Uani 1 1 d . . . . .
P2 P 0.22503(8) 0.43186(15) 0.60365(9) 0.0285(3) Uani 1 1 d . . . . .
Cl1 Cl 0.30046(9) 0.42881(16) 0.90487(9) 0.0413(4) Uani 1 1 d . . . . .
P1 P 0.28782(8) 0.61833(15) 0.73281(9) 0.0290(3) Uani 1 1 d . . . . .
S2 S 0.40129(9) 0.13785(16) 0.81278(9) 0.0351(4) Uani 1 1 d . . . . .
S1 S 0.10328(9) 0.28308(18) 0.78688(10) 0.0395(4) Uani 1 1 d . . . . .
F6 F 0.4711(2) 0.1961(4) 0.7326(3) 0.0525(12) Uani 1 1 d . . . . .
F4 F 0.3860(2) 0.0799(4) 0.6686(2) 0.0540(12) Uani 1 1 d . . . . .
F5 F 0.4767(2) 0.0075(4) 0.7637(2) 0.0572(12) Uani 1 1 d . . . . .
F1 F 0.0360(3) 0.4621(5) 0.8109(3) 0.0626(13) Uani 1 1 d . . . . .
O4 O 0.3652(2) 0.2515(4) 0.7819(3) 0.0389(11) Uani 1 1 d . . . . .
O1 O 0.1354(2) 0.3686(4) 0.7532(3) 0.0374(10) Uani 1 1 d . . . . .
O2 O 0.0395(3) 0.2366(6) 0.7319(3) 0.0585(15) Uani 1 1 d . . . . .
F3 F 0.1359(3) 0.4347(6) 0.9040(3) 0.0842(19) Uani 1 1 d . . . . .
F2 F 0.0541(3) 0.3151(5) 0.8915(3) 0.0763(17) Uani 1 1 d . . . . .
O5 O 0.3563(3) 0.0399(5) 0.8066(3) 0.0457(12) Uani 1 1 d . . . . .
O3 O 0.1519(3) 0.1978(5) 0.8382(3) 0.0559(15) Uani 1 1 d . . . . .
O6 O 0.4606(3) 0.1508(5) 0.8855(3) 0.0479(13) Uani 1 1 d . . . . .
C19 C 0.3527(3) 0.3976(6) 0.6100(3) 0.0356(15) Uani 1 1 d . . . . .
H19 H 0.362580 0.367713 0.661650 0.043 Uiso 1 1 calc R . . . .
C1 C 0.2561(3) 0.4748(5) 0.7023(3) 0.0267(12) Uani 1 1 d . . . . .
C3 C 0.1394(4) 0.2480(6) 0.6010(4) 0.0365(15) Uani 1 1 d . . . . .
H3 H 0.110594 0.311600 0.602383 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2881(3) 0.4431(6) 0.5634(3) 0.0343(14) Uani 1 1 d . . . . .
C18 C 0.4023(4) 0.3955(6) 0.5821(4) 0.0372(15) Uani 1 1 d . . . . .
H18 H 0.445648 0.361275 0.613509 0.045 Uiso 1 1 calc R . . . .
C4 C 0.1186(4) 0.1299(7) 0.6007(4) 0.0436(17) Uani 1 1 d . . . . .
H4 H 0.076747 0.112504 0.603802 0.052 Uiso 1 1 calc R . . . .
C20 C 0.2308(3) 0.7124(6) 0.7560(3) 0.0321(14) Uani 1 1 d . . . . .
C8 C 0.1460(3) 0.5022(6) 0.5374(3) 0.0328(14) Uani 1 1 d . . . . .
C26 C 0.3693(3) 0.6208(6) 0.8177(3) 0.0316(14) Uani 1 1 d . . . . .
C33 C 0.3657(4) 0.6917(6) 0.6539(4) 0.0392(16) Uani 1 1 d . . . . .
H33 H 0.402803 0.655469 0.696856 0.047 Uiso 1 1 calc R . . . .
C13 C 0.1120(4) 0.5850(6) 0.5638(4) 0.0377(15) Uani 1 1 d . . . . .
H13 H 0.130138 0.606675 0.618271 0.045 Uiso 1 1 calc R . . . .
C15 C 0.2738(3) 0.4896(6) 0.4887(4) 0.0335(14) Uani 1 1 d . . . . .
H15 H 0.229823 0.520412 0.456375 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3012(3) 0.6946(6) 0.6537(4) 0.0304(13) Uani 1 1 d . . . . .
C25 C 0.2355(4) 0.8369(6) 0.7554(4) 0.0364(15) Uani 1 1 d . . . . .
H25 H 0.269333 0.872821 0.742291 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3890(3) 0.4436(7) 0.5076(4) 0.0385(15) Uani 1 1 d . . . . .
H17 H 0.423486 0.444102 0.488611 0.046 Uiso 1 1 calc R . . . .
C37 C 0.2467(4) 0.7475(6) 0.5907(4) 0.0344(14) Uani 1 1 d . . . . .
H37 H 0.202996 0.751419 0.591244 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2421(4) 0.1833(6) 0.5937(4) 0.0411(16) Uani 1 1 d . . . . .
H7 H 0.283800 0.201059 0.590440 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4800(4) 0.5353(7) 0.8913(4) 0.0425(17) Uani 1 1 d . . . . .
H28 H 0.511914 0.472613 0.898503 0.051 Uiso 1 1 calc R . . . .
C6 C 0.2212(5) 0.0650(7) 0.5931(5) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.249630 0.001501 0.590761 0.065 Uiso 1 1 calc R . . . .
C39 C 0.4352(4) 0.1037(7) 0.7398(4) 0.0407(16) Uani 1 1 d . . . . .
C31 C 0.3879(4) 0.7194(7) 0.8699(4) 0.0390(15) Uani 1 1 d . . . . .
H31 H 0.356475 0.782813 0.862901 0.047 Uiso 1 1 calc R . . . .
C29 C 0.4983(4) 0.6311(7) 0.9426(4) 0.0431(17) Uani 1 1 d . . . . .
H29 H 0.542325 0.633893 0.985507 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3254(4) 0.4902(7) 0.4617(4) 0.0405(16) Uani 1 1 d . . . . .
H16 H 0.316436 0.523331 0.411081 0.049 Uiso 1 1 calc R . . . .
C21 C 0.1793(3) 0.6605(7) 0.7739(4) 0.0360(15) Uani 1 1 d . . . . .
H21 H 0.174536 0.575686 0.774361 0.043 Uiso 1 1 calc R . . . .
C2 C 0.2010(3) 0.2747(6) 0.5992(3) 0.0304(13) Uani 1 1 d . . . . .
C34 C 0.3756(4) 0.7419(7) 0.5909(4) 0.0430(17) Uani 1 1 d . . . . .
H34 H 0.419747 0.741028 0.591355 0.052 Uiso 1 1 calc R . . . .
C27 C 0.4164(4) 0.5288(7) 0.8299(4) 0.0386(15) Uani 1 1 d . . . . .
H27 H 0.404275 0.461193 0.795380 0.046 Uiso 1 1 calc R . . . .
C36 C 0.2567(4) 0.7947(6) 0.5267(4) 0.0383(15) Uani 1 1 d . . . . .
H36 H 0.219571 0.828077 0.482481 0.046 Uiso 1 1 calc R . . . .
C35 C 0.3224(4) 0.7925(7) 0.5285(4) 0.0452(18) Uani 1 1 d . . . . .
H35 H 0.329737 0.826460 0.485801 0.054 Uiso 1 1 calc R . . . .
C38 C 0.0808(4) 0.3782(8) 0.8526(4) 0.0500(19) Uani 1 1 d . . . . .
C5 C 0.1597(4) 0.0379(7) 0.5959(4) 0.0494(19) Uani 1 1 d . . . . .
H5 H 0.145812 -0.043404 0.594420 0.059 Uiso 1 1 calc R . . . .
C30 C 0.4527(4) 0.7235(8) 0.9317(4) 0.0440(17) Uani 1 1 d . . . . .
H30 H 0.465629 0.790342 0.966796 0.053 Uiso 1 1 calc R . . . .
C24 C 0.1924(4) 0.9090(7) 0.7733(4) 0.0449(18) Uani 1 1 d . . . . .
H24 H 0.197625 0.993845 0.774081 0.054 Uiso 1 1 calc R . . . .
C9 C 0.1165(4) 0.4624(7) 0.4580(4) 0.0402(16) Uani 1 1 d . . . . .
H9 H 0.137823 0.401439 0.440595 0.048 Uiso 1 1 calc R . . . .
C12 C 0.0520(4) 0.6355(8) 0.5106(5) 0.0497(19) Uani 1 1 d . . . . .
H12 H 0.029044 0.693239 0.528177 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0249(4) 0.6018(9) 0.4309(4) 0.060(2) Uani 1 1 d . . . . .
H11 H -0.015247 0.639725 0.393729 0.072 Uiso 1 1 calc R . . . .
C22 C 0.1353(4) 0.7358(8) 0.7908(4) 0.0454(18) Uani 1 1 d . . . . .
H22 H 0.100717 0.700985 0.802947 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0559(4) 0.5139(9) 0.4059(4) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.035565 0.488147 0.352153 0.065 Uiso 1 1 calc R . . . .
C23 C 0.1410(4) 0.8584(8) 0.7905(4) 0.0493(19) Uani 1 1 d . . . . .
H23 H 0.110421 0.908178 0.801659 0.059 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
Bi1 Cl1 2.4581(16) . ?
Bi1 O4 2.469(5) . ?
Bi1 O1 2.492(5) . ?
Bi1 C1 2.209(5) . ?
P2 C1 1.731(6) . ?
P2 C14 1.814(6) . ?
P2 C8 1.810(6) . ?
P2 C2 1.816(7) . ?
P1 C1 1.736(6) . ?
P1 C20 1.802(7) . ?
P1 C26 1.802(7) . ?
P1 C32 1.822(6) . ?
S2 O4 1.470(5) . ?
S2 O5 1.433(5) . ?
S2 O6 1.425(5) . ?
S2 C39 1.832(6) . ?
S1 O1 1.464(5) . ?
S1 O2 1.423(6) . ?
S1 O3 1.438(5) . ?
S1 C38 1.829(8) . ?
F6 C39 1.328(9) . ?
F4 C39 1.329(8) . ?
F5 C39 1.345(8) . ?
F1 C38 1.334(9) . ?
F3 C38 1.330(10) . ?
F2 C38 1.302(9) . ?
C19 H19 0.9500 . ?
C19 C14 1.392(9) . ?
C19 C18 1.374(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(10) . ?
C3 C2 1.378(9) . ?
C14 C15 1.389(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
C20 C25 1.389(9) . ?
C20 C21 1.413(9) . ?
C8 C13 1.390(9) . ?
C8 C9 1.408(9) . ?
C26 C31 1.405(9) . ?
C26 C27 1.394(10) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(9) . ?
C33 C34 1.393(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(8) . ?
C32 C37 1.393(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.373(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.397(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(10) . ?
C7 C2 1.382(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(10) . ?
C28 C27 1.371(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(12) . ?
C31 H31 0.9500 . ?
C31 C30 1.387(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(11) . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.398(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(11) . ?
C27 H27 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.407(10) . ?
C35 H35 0.9500 . ?
C5 H5 0.9500 . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.399(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(11) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(12) . ?
C10 H10 0.9500 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Bi1 O4 97.65(12) . . ?
Cl1 Bi1 O1 91.86(11) . . ?
O4 Bi1 O1 170.33(15) . . ?
C1 Bi1 Cl1 97.28(16) . . ?
C1 Bi1 O4 90.03(19) . . ?
C1 Bi1 O1 90.52(19) . . ?
C1 P2 C14 113.1(3) . . ?
C1 P2 C8 115.8(3) . . ?
C1 P2 C2 106.8(3) . . ?
C14 P2 C2 107.4(3) . . ?
C8 P2 C14 110.4(3) . . ?
C8 P2 C2 102.4(3) . . ?
C1 P1 C20 113.3(3) . . ?
C1 P1 C26 114.0(3) . . ?
C1 P1 C32 109.9(3) . . ?
C20 P1 C26 107.3(3) . . ?
C20 P1 C32 106.2(3) . . ?
C26 P1 C32 105.7(3) . . ?
O4 S2 C39 101.7(3) . . ?
O5 S2 O4 113.0(3) . . ?
O5 S2 C39 104.7(3) . . ?
O6 S2 O4 113.6(3) . . ?
O6 S2 O5 117.5(3) . . ?
O6 S2 C39 104.0(3) . . ?
O1 S1 C38 102.5(3) . . ?
O2 S1 O1 114.9(3) . . ?
O2 S1 O3 116.8(4) . . ?
O2 S1 C38 103.9(4) . . ?
O3 S1 O1 111.5(3) . . ?
O3 S1 C38 105.4(3) . . ?
S2 O4 Bi1 129.1(3) . . ?
S1 O1 Bi1 115.5(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C14 120.7(6) . . ?
P2 C1 Bi1 110.6(3) . . ?
P2 C1 P1 121.6(3) . . ?
P1 C1 Bi1 127.7(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(7) . . ?
C19 C14 P2 116.8(4) . . ?
C15 C14 P2 123.3(5) . . ?
C15 C14 C19 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(6) . . ?
C17 C18 H18 120.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C25 C20 P1 121.1(5) . . ?
C25 C20 C21 118.5(6) . . ?
C21 C20 P1 120.4(5) . . ?
C13 C8 P2 122.3(5) . . ?
C13 C8 C9 120.3(6) . . ?
C9 C8 P2 117.2(5) . . ?
C31 C26 P1 120.4(5) . . ?
C27 C26 P1 120.5(5) . . ?
C27 C26 C31 118.9(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.8(7) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C33 C32 P1 119.0(5) . . ?
C37 C32 P1 120.6(5) . . ?
C37 C32 C33 120.2(6) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.4(7) . . ?
C24 C25 H25 119.3 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C32 C37 H37 120.2 . . ?
C32 C37 C36 119.6(6) . . ?
C36 C37 H37 120.2 . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
C2 C7 C6 118.7(7) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 H6 119.3 . . ?
F6 C39 S2 110.2(5) . . ?
F6 C39 F4 108.1(5) . . ?
F6 C39 F5 108.2(6) . . ?
F4 C39 S2 112.1(5) . . ?
F4 C39 F5 108.3(6) . . ?
F5 C39 S2 109.8(4) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.5(7) . . ?
C30 C31 H31 120.2 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 H21 120.4 . . ?
C3 C2 P2 117.9(5) . . ?
C3 C2 C7 120.1(6) . . ?
C7 C2 P2 122.0(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(7) . . ?
C35 C34 H34 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(7) . . ?
C28 C27 H27 119.8 . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C35 119.4(7) . . ?
C35 C36 H36 120.3 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
F1 C38 S1 110.4(5) . . ?
F3 C38 S1 110.0(5) . . ?
F3 C38 F1 107.3(8) . . ?
F2 C38 S1 111.3(6) . . ?
F2 C38 F1 108.4(6) . . ?
F2 C38 F3 109.3(6) . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.5(7) . . ?
C29 C30 H30 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(7) . . ?
C10 C9 H9 120.7 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(8) . . ?
C23 C22 H22 119.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT972_jmx016              
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Bi1            -3.54 eA-3  
RESPONSE: This is due to the large difference in electron density between the bismuth atom and its ligands.
;
# end Validation Reply Form
