# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1814896'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H57 Cl O3 Os P3 S2, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C75 H61 B Cl5 F4 O3 Os P3 S2'
_chemical_formula_weight         1621.52
_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'
B B 0.0013 0.0007 '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'
Os Os -1.2165 7.6030 '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                   24.7978(6)
_cell_length_b                   14.1129(3)
_cell_length_c                   20.1547(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.6450(10)
_cell_angle_gamma                90
_cell_volume                     7006.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64484
_cell_measurement_temperature    173
_cell_measurement_theta_max      55.03
_cell_measurement_theta_min      6.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102445
_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         27.483
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                11750
_reflns_number_total             16024
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.379
_refine_diff_density_min         -2.720
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         16024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.107
_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)+(0.0676P)²+7.0102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Cl(H,H) groups
2. Shared sites
{C26', S2}
{S2', C26}
{C27', C28}
{C27, C28'}
3. Uiso/Uaniso restraints and constraints
Uanis(C26') = Uanis(S2)
Uanis(S2') = Uanis(C26)
Uanis(C27') = Uanis(C28)
Uanis(C27) = Uanis(C28')
Uanis(C2C) = Uanis(C3C) = Uanis(C4C) = Uanis(C5C) = Uanis(C6C) = Uanis(C1C)
4. Others
 Fixed Sof: Cl5(0.5) S2'(0.5) C28'(0.5) H28'(0.5) C27'(0.5) H27'(0.5)
 C26'(0.5) H26'(0.5) S2(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5)
 H28(0.5) Cl5A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C2H(H2H), C3(H3), C8(H8), C5(H5), C2D(H2D), C1(H1), C6G(H6G), C6F(H6F),
 C2A(H2A), C6E(H6E), C2B(H2B), C6D(H6D), C23(H23), C6B(H6B), C2F(H2F), C2I(H2I),
  C22(H22), C2G(H2G), C3A(H3A), C6I(H6I), C6A(H6A), C3H(H3H), C4G(H4G),
 C5G(H5G), C4A(H4A), C5F(H5F), C5E(H5E), C4F(H4F), C5I(H5I), C2E(H2E), C3F(H3F),
  C3I(H3I), C5B(H5B), C3G(H3G), C4I(H4I), C4E(H4E), C3E(H3E), C3D(H3D),
 C3B(H3B), C4H(H4H), C5A(H5A), C5D(H5D), C4B(H4B), C6H(H6H), C5H(H5H), C4D(H4D),
  C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C28'(H28'), C27'(H27'),
 C26'(H26'), C26(H26), C27(H27), C28(H28)
5.c Fitted hexagon refined as free rotating group:
 C2C(C3C,C4C,C5C,C6C,C1C)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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
Os1 Os 0.67510(2) 0.93026(2) 0.35034(2) 0.02474(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67191(6) 0.94007(9) 0.47291(6) 0.0355(3) Uani 1 1 d . . . . .
P2 P 0.66215(5) 0.76169(9) 0.34473(6) 0.0264(3) Uani 1 1 d . . . . .
S1 S 0.44381(6) 0.92790(10) 0.28545(7) 0.0380(3) Uani 1 1 d . . . . .
P3 P 0.86539(5) 0.87192(10) 0.39120(7) 0.0321(3) Uani 1 1 d . . . . .
Cl3 Cl 0.95345(9) 0.97389(17) 0.19534(12) 0.0843(6) Uani 1 1 d . . . . .
O2 O 0.57085(17) 0.9393(3) 0.11406(19) 0.0463(10) Uani 1 1 d . . . . .
O1 O 0.59407(13) 0.9448(2) 0.37087(17) 0.0309(8) Uani 1 1 d . . . . .
C1D C 0.6625(2) 0.7211(4) 0.2589(2) 0.0343(12) Uani 1 1 d . . . A 1
Cl2 Cl 0.84433(10) 1.0260(2) 0.14250(12) 0.0949(7) Uani 1 1 d . . . . .
C1G C 0.8681(2) 0.8410(4) 0.4782(3) 0.0345(12) Uani 1 1 d . . . B 1
O3 O 0.65364(16) 0.9557(3) 0.08214(17) 0.0415(9) Uani 1 1 d . . . . .
C4 C 0.7279(2) 0.9243(3) 0.2737(2) 0.0289(11) Uani 1 1 d . . . . .
C1H C 0.9088(2) 0.9715(4) 0.3845(3) 0.0368(12) Uani 1 1 d . . . C 1
C2H C 0.8895(3) 1.0534(4) 0.3530(3) 0.0481(15) Uani 1 1 d . . . C 1
H2H H 0.8524 1.0580 0.3354 0.058 Uiso 1 1 calc R . . C 1
C3 C 0.7818(2) 0.9098(4) 0.2876(3) 0.0319(11) Uani 1 1 d . . . . .
H3 H 0.8063 0.9075 0.2546 0.038 Uiso 1 1 calc R . . . .
P1 P 0.68725(6) 1.09952(10) 0.34538(7) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.5701(2) 0.9384(3) 0.2586(3) 0.0309(11) Uani 1 1 d . . . . .
H8 H 0.5447 0.9372 0.2195 0.037 Uiso 1 1 calc R . . . .
C7 C 0.6254(2) 0.9355(3) 0.2570(2) 0.0291(11) Uani 1 1 d . . . . .
C10 C 0.6191(2) 0.9426(3) 0.1280(3) 0.0316(11) Uani 1 1 d . . . . .
C2 C 0.7977(2) 0.8984(4) 0.3574(2) 0.0292(11) Uani 1 1 d . . . . .
C5 C 0.7046(2) 0.9308(3) 0.2061(2) 0.0285(11) Uani 1 1 d . . . . .
H5 H 0.7263 0.9320 0.1703 0.034 Uiso 1 1 calc R . . . .
C9 C 0.5550(2) 0.9431(4) 0.3221(2) 0.0316(11) Uani 1 1 d . . . . .
C6 C 0.6499(2) 0.9353(3) 0.1956(2) 0.0275(11) Uani 1 1 d . . . . .
C1F C 0.7100(2) 0.6833(4) 0.3958(3) 0.0317(11) Uani 1 1 d . . . D 1
C2D C 0.6140(3) 0.7192(4) 0.2160(3) 0.0476(15) Uani 1 1 d . . . A 1
H2D H 0.5804 0.7309 0.2329 0.057 Uiso 1 1 calc R . . A 1
C21 C 0.5006(2) 0.9462(4) 0.3414(3) 0.0359(12) Uani 1 1 d . . . . .
C1E C 0.5994(2) 0.7133(4) 0.3710(2) 0.0298(11) Uani 1 1 d . . . E 1
C1 C 0.7549(2) 0.9057(3) 0.3926(2) 0.0283(10) Uani 1 1 d . . . . .
H1 H 0.7614 0.8992 0.4397 0.034 Uiso 1 1 calc R . . . .
C1A C 0.6838(3) 1.1431(4) 0.2598(3) 0.0393(13) Uani 1 1 d . . . F 1
C6G C 0.8550(2) 0.9086(4) 0.5235(3) 0.0412(13) Uani 1 1 d . . . B 1
H6G H 0.8449 0.9707 0.5086 0.049 Uiso 1 1 calc R . . B 1
C6F C 0.7260(2) 0.7082(4) 0.4618(3) 0.0363(12) Uani 1 1 d . . . D 1
H6F H 0.7165 0.7683 0.4782 0.044 Uiso 1 1 calc R . . D 1
C2A C 0.7281(3) 1.1431(4) 0.2238(3) 0.0466(15) Uani 1 1 d . . . F 1
H2A H 0.7627 1.1241 0.2447 0.056 Uiso 1 1 calc R . . F 1
C1I C 0.8875(2) 0.7730(4) 0.3451(3) 0.0368(12) Uani 1 1 d . . . G 1
C6E C 0.5785(2) 0.6269(4) 0.3452(3) 0.0414(13) Uani 1 1 d . . . E 1
H6E H 0.5948 0.5963 0.3106 0.050 Uiso 1 1 calc R . . E 1
C2B C 0.7656(3) 1.1210(4) 0.4542(3) 0.0463(15) Uani 1 1 d . . . H 1
H2B H 0.7482 1.0685 0.4720 0.056 Uiso 1 1 calc R . . H 1
C1B C 0.7492(2) 1.1516(4) 0.3894(3) 0.0393(13) Uani 1 1 d . . . H 1
C6D C 0.7114(3) 0.7045(4) 0.2332(3) 0.0462(15) Uani 1 1 d . . . A 1
H6D H 0.7446 0.7061 0.2619 0.055 Uiso 1 1 calc R . . A 1
C23 C 0.4300(2) 0.9612(5) 0.4063(3) 0.0472(15) Uani 1 1 d . . . . .
H23 H 0.4137 0.9716 0.4461 0.057 Uiso 1 1 calc R . . . .
C6B C 0.7761(3) 1.2278(4) 0.3638(3) 0.0508(16) Uani 1 1 d . . . H 1
H6B H 0.7655 1.2492 0.3195 0.061 Uiso 1 1 calc R . . H 1
C2F C 0.7233(2) 0.5946(4) 0.3726(3) 0.0416(13) Uani 1 1 d . . . D 1
H2F H 0.7117 0.5766 0.3278 0.050 Uiso 1 1 calc R . . D 1
C2I C 0.9366(2) 0.7724(4) 0.3178(3) 0.0434(14) Uani 1 1 d . . . G 1
H2I H 0.9600 0.8259 0.3226 0.052 Uiso 1 1 calc R . . G 1
C22 C 0.4861(2) 0.9627(5) 0.4043(3) 0.0482(15) Uani 1 1 d . . . . .
H22 H 0.5116 0.9740 0.4424 0.058 Uiso 1 1 calc R . . . .
C2G C 0.8833(2) 0.7505(4) 0.5001(3) 0.0434(14) Uani 1 1 d . . . B 1
H2G H 0.8924 0.7037 0.4693 0.052 Uiso 1 1 calc R . . B 1
C3A C 0.7220(4) 1.1711(5) 0.1568(3) 0.067(2) Uani 1 1 d . . . F 1
H3A H 0.7528 1.1752 0.1331 0.080 Uiso 1 1 calc R . . F 1
C11 C 0.6296(3) 0.9695(6) 0.0146(3) 0.0574(18) Uani 1 1 d . . . . .
H11A H 0.6578 0.9876 -0.0133 0.086 Uiso 1 1 calc GR . . . .
H11B H 0.6023 1.0199 0.0133 0.086 Uiso 1 1 calc GR . . . .
H11C H 0.6123 0.9106 -0.0025 0.086 Uiso 1 1 calc GR . . . .
C6I C 0.8538(2) 0.6943(4) 0.3384(3) 0.0440(14) Uani 1 1 d . . . G 1
H6I H 0.8203 0.6946 0.3570 0.053 Uiso 1 1 calc R . . G 1
C6A C 0.6329(3) 1.1654(4) 0.2256(3) 0.0498(16) Uani 1 1 d . . . F 1
H6A H 0.6016 1.1632 0.2487 0.060 Uiso 1 1 calc R . . F 1
C3H C 0.9247(3) 1.1296(5) 0.3470(4) 0.0612(19) Uani 1 1 d . . . C 1
H3H H 0.9114 1.1861 0.3253 0.073 Uiso 1 1 calc R . . C 1
C4G C 0.8712(3) 0.7951(5) 0.6121(3) 0.0526(16) Uani 1 1 d . . . B 1
H4G H 0.8713 0.7788 0.6579 0.063 Uiso 1 1 calc R . . B 1
C5G C 0.8568(3) 0.8856(5) 0.5906(3) 0.0532(16) Uani 1 1 d . . . B 1
H5G H 0.8481 0.9321 0.6218 0.064 Uiso 1 1 calc R . . B 1
C4A C 0.6713(4) 1.1925(5) 0.1254(3) 0.072(2) Uani 1 1 d . . . F 1
H4A H 0.6671 1.2089 0.0794 0.086 Uiso 1 1 calc R . . F 1
C5F C 0.7561(2) 0.6448(5) 0.5037(3) 0.0484(15) Uani 1 1 d . . . D 1
H5F H 0.7670 0.6616 0.5489 0.058 Uiso 1 1 calc R . . D 1
C5E C 0.5344(3) 0.5861(4) 0.3696(3) 0.0488(15) Uani 1 1 d . . . E 1
H5E H 0.5201 0.5282 0.3511 0.059 Uiso 1 1 calc R . . E 1
C4F C 0.7702(3) 0.5579(5) 0.4802(4) 0.0552(18) Uani 1 1 d . . . D 1
H4F H 0.7915 0.5155 0.5089 0.066 Uiso 1 1 calc R . . D 1
C5I C 0.8694(3) 0.6148(4) 0.3044(3) 0.0498(15) Uani 1 1 d . . . G 1
H5I H 0.8466 0.5606 0.2997 0.060 Uiso 1 1 calc R . . G 1
C2E C 0.5763(3) 0.7546(4) 0.4223(3) 0.0453(14) Uani 1 1 d . . . E 1
H2E H 0.5900 0.8131 0.4405 0.054 Uiso 1 1 calc R . . E 1
C3F C 0.7537(3) 0.5322(5) 0.4155(3) 0.0525(16) Uani 1 1 d . . . D 1
H3F H 0.7630 0.4715 0.3998 0.063 Uiso 1 1 calc R . . D 1
C3I C 0.9511(3) 0.6930(5) 0.2836(3) 0.0523(16) Uani 1 1 d . . . G 1
H3I H 0.9843 0.6928 0.2643 0.063 Uiso 1 1 calc R . . G 1
C5B C 0.8187(3) 1.2728(4) 0.4031(4) 0.0595(18) Uani 1 1 d . . . H 1
H5B H 0.8372 1.3241 0.3854 0.071 Uiso 1 1 calc R . . H 1
C3G C 0.8852(3) 0.7291(5) 0.5676(3) 0.0533(16) Uani 1 1 d . . . B 1
H3G H 0.8964 0.6678 0.5830 0.064 Uiso 1 1 calc R . . B 1
C4I C 0.9182(3) 0.6147(5) 0.2774(3) 0.0523(16) Uani 1 1 d . . . G 1
H4I H 0.9289 0.5603 0.2544 0.063 Uiso 1 1 calc R . . G 1
C4E C 0.5111(3) 0.6279(5) 0.4201(4) 0.0561(17) Uani 1 1 d . . . E 1
H4E H 0.4801 0.6002 0.4362 0.067 Uiso 1 1 calc R . . E 1
C3E C 0.5329(3) 0.7112(5) 0.4478(4) 0.065(2) Uani 1 1 d . . . E 1
H3E H 0.5181 0.7389 0.4846 0.078 Uiso 1 1 calc R . . E 1
C3D C 0.6152(4) 0.7002(5) 0.1483(3) 0.067(2) Uani 1 1 d . . . A 1
H3D H 0.5823 0.6977 0.1191 0.080 Uiso 1 1 calc R . . A 1
C3B C 0.8077(3) 1.1675(5) 0.4930(3) 0.0578(18) Uani 1 1 d . . . H 1
H3B H 0.8184 1.1470 0.5375 0.069 Uiso 1 1 calc R . . H 1
C4H C 0.9779(3) 1.1229(6) 0.3722(4) 0.063(2) Uani 1 1 d . . . C 1
H4H H 1.0016 1.1747 0.3677 0.076 Uiso 1 1 calc R . . C 1
C5A C 0.6272(4) 1.1905(5) 0.1593(3) 0.065(2) Uani 1 1 d . . . F 1
H5A H 0.5925 1.2064 0.1373 0.078 Uiso 1 1 calc R . . F 1
C5D C 0.7118(4) 0.6857(5) 0.1658(4) 0.074(3) Uani 1 1 d . . . A 1
H5D H 0.7451 0.6732 0.1485 0.088 Uiso 1 1 calc R . . A 1
C4B C 0.8336(3) 1.2427(5) 0.4674(4) 0.064(2) Uani 1 1 d . . . H 1
H4B H 0.8621 1.2742 0.4943 0.077 Uiso 1 1 calc R . . H 1
C6H C 0.9638(3) 0.9646(5) 0.4112(4) 0.0592(18) Uani 1 1 d . . . C 1
H6H H 0.9774 0.9087 0.4335 0.071 Uiso 1 1 calc R . . C 1
C5H C 0.9979(3) 1.0415(6) 0.4042(4) 0.073(2) Uani 1 1 d . . . C 1
H5H H 1.0351 1.0379 0.4215 0.087 Uiso 1 1 calc R . . C 1
C30 C 0.9106(3) 1.0639(5) 0.1617(5) 0.077(2) Uani 1 1 d . . . . .
H30A H 0.9115 1.1167 0.1941 0.093 Uiso 1 1 calc R . . . .
H30B H 0.9242 1.0882 0.1207 0.093 Uiso 1 1 calc R . . . .
C4D C 0.6637(5) 0.6851(5) 0.1238(4) 0.079(3) Uani 1 1 d . . . A 1
H4D H 0.6643 0.6741 0.0774 0.094 Uiso 1 1 calc R . . A 1
C2C C 0.5981(2) 1.1423(2) 0.4167(3) 0.0731(9) Uani 1 1 d . . . I 1
H2C H 0.5966 1.0764 0.4261 0.088 Uiso 1 1 calc R . . I 1
C3C C 0.56010(19) 1.2034(3) 0.4390(3) 0.0731(9) Uani 1 1 d G . . I 1
H3C H 0.5327 1.1793 0.4636 0.088 Uiso 1 1 calc R . . I 1
C4C C 0.56225(19) 1.2998(3) 0.4253(3) 0.0731(9) Uani 1 1 d G . . I 1
H4C H 0.5363 1.3415 0.4405 0.088 Uiso 1 1 calc R . . I 1
C5C C 0.6024(2) 1.3350(2) 0.3893(3) 0.0731(9) Uani 1 1 d G . . I 1
H5C H 0.6039 1.4008 0.3799 0.088 Uiso 1 1 calc R . . I 1
C6C C 0.64042(19) 1.2738(3) 0.3670(3) 0.0731(9) Uani 1 1 d G . . I 1
H6C H 0.6679 1.2979 0.3424 0.088 Uiso 1 1 calc R . . I 1
C1C C 0.63827(19) 1.1775(3) 0.3807(3) 0.0731(9) Uani 1 1 d G . . I 1
F4 F 0.8867(3) 1.0889(4) 0.6758(3) 0.122(2) Uani 1 1 d . . . . .
F3 F 0.8780(3) 1.1195(5) 0.7793(3) 0.127(2) Uani 1 1 d . . . . .
F1 F 0.8700(3) 1.2349(4) 0.7097(4) 0.162(3) Uani 1 1 d . . . . .
F2 F 0.9494(2) 1.1719(6) 0.7403(5) 0.182(4) Uani 1 1 d . . . . .
B1 B 0.8985(4) 1.1555(7) 0.7212(6) 0.071(3) Uani 1 1 d . . . . .
Cl4 Cl 0.90388(11) 0.48585(16) 0.46531(13) 0.0939(7) Uani 1 1 d . . . . .
Cl5 Cl 0.9826(3) 0.3480(5) 0.4632(5) 0.111(2) Uani 0.5 1 d . . P J 1
C31 C 0.9520(5) 0.4311(12) 0.4306(7) 0.127(6) Uani 1 1 d . . . . .
C24 C 0.4007(2) 0.9435(4) 0.3458(3) 0.0378(13) Uani 1 1 d . . . . .
S2' S 0.31202(10) 0.92430(18) 0.25595(12) 0.0451(6) Uani 0.5 1 d . . P K 1
C25 C 0.3425(2) 0.9353(4) 0.3293(3) 0.0388(13) Uani 1 1 d . . . . .
C28' C 0.2533(3) 0.9199(5) 0.2717(5) 0.070(2) Uani 0.5 1 d . . P K 1
H28' H 0.2232 0.9141 0.2381 0.084 Uiso 0.5 1 calc R . P K 1
C27' C 0.2478(3) 0.9249(5) 0.3354(6) 0.079(3) Uani 0.5 1 d . . P K 1
H27' H 0.2132 0.9232 0.3513 0.095 Uiso 0.5 1 calc R . P K 1
C26' C 0.29912(12) 0.9333(2) 0.38192(14) 0.0553(7) Uani 0.5 1 d . . P K 1
H26' H 0.3044 0.9366 0.4293 0.066 Uiso 0.5 1 calc R . P K 1
S2 S 0.29912(12) 0.9333(2) 0.38192(14) 0.0553(7) Uani 0.5 1 d . . P K 2
C26 C 0.31202(10) 0.92430(18) 0.25595(12) 0.0451(6) Uani 0.5 1 d . . P K 2
H26 H 0.3263 0.9213 0.2142 0.054 Uiso 0.5 1 calc R . P K 2
C27 C 0.2533(3) 0.9199(5) 0.2717(5) 0.070(2) Uani 0.5 1 d . . P K 2
H27 H 0.2232 0.9141 0.2381 0.084 Uiso 0.5 1 calc R . P K 2
C28 C 0.2478(3) 0.9249(5) 0.3354(6) 0.079(3) Uani 0.5 1 d . . P K 2
H28 H 0.2132 0.9232 0.3513 0.095 Uiso 0.5 1 calc R . P K 2
Cl5A Cl 0.9797(3) 0.3264(6) 0.5096(4) 0.112(2) Uani 0.5 1 d . . P J 2
H31A H 0.933(6) 0.415(9) 0.392(7) 0.168 Uiso 1 1 d R . . L 2
H31B H 0.973(5) 0.498(9) 0.428(6) 0.168 Uiso 1 1 d R . . M 2


_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
Os1 Cl1 2.4847(12) . ?
Os1 P2 2.4016(13) . ?
Os1 O1 2.108(3) . ?
Os1 C4 2.138(5) . ?
Os1 P1 2.4112(14) . ?
Os1 C7 2.129(5) . ?
Os1 C1 2.091(5) . ?
P2 C1D 1.824(5) . ?
P2 C1F 1.847(5) . ?
P2 C1E 1.832(5) . ?
S1 C21 1.719(6) . ?
S1 C24 1.725(6) . ?
P3 C1G 1.800(5) . ?
P3 C1H 1.786(5) . ?
P3 C2 1.776(5) . ?
P3 C1I 1.798(6) . ?
Cl3 C30 1.742(9) . ?
O2 C10 1.198(7) . ?
O1 C9 1.298(6) . ?
C1D C2D 1.399(8) . ?
C1D C6D 1.392(8) . ?
Cl2 C30 1.730(9) . ?
C1G C6G 1.385(8) . ?
C1G C2G 1.391(8) . ?
O3 C10 1.343(6) . ?
O3 C11 1.436(6) . ?
C4 C3 1.350(7) . ?
C4 C5 1.420(7) . ?
C1H C2H 1.377(8) . ?
C1H C6H 1.410(8) . ?
C2H C3H 1.398(9) . ?
C3 C2 1.426(7) . ?
P1 C1A 1.824(6) . ?
P1 C1B 1.836(6) . ?
P1 C1C 1.842(3) . ?
C8 C7 1.376(7) . ?
C8 C9 1.377(7) . ?
C7 C6 1.440(7) . ?
C10 C6 1.488(7) . ?
C2 C1 1.348(7) . ?
C5 C6 1.349(7) . ?
C9 C21 1.446(7) . ?
C1F C6F 1.389(7) . ?
C1F C2F 1.389(8) . ?
C2D C3D 1.394(8) . ?
C21 C22 1.378(8) . ?
C1E C6E 1.401(7) . ?
C1E C2E 1.370(7) . ?
C1A C2A 1.385(8) . ?
C1A C6A 1.402(8) . ?
C6G C5G 1.388(8) . ?
C6F C5F 1.386(8) . ?
C2A C3A 1.399(9) . ?
C1I C2I 1.393(8) . ?
C1I C6I 1.387(8) . ?
C6E C5E 1.377(8) . ?
C2B C1B 1.392(8) . ?
C2B C3B 1.392(8) . ?
C1B C6B 1.396(8) . ?
C6D C5D 1.385(9) . ?
C23 C22 1.396(8) . ?
C23 C24 1.368(8) . ?
C6B C5B 1.396(9) . ?
C2F C3F 1.392(8) . ?
C2I C3I 1.383(8) . ?
C2G C3G 1.388(8) . ?
C3A C4A 1.373(11) . ?
C6I C5I 1.393(8) . ?
C6A C5A 1.373(9) . ?
C3H C4H 1.363(10) . ?
C4G C5G 1.383(10) . ?
C4G C3G 1.367(9) . ?
C4A C5A 1.356(11) . ?
C5F C4F 1.375(9) . ?
C5E C4E 1.361(9) . ?
C4F C3F 1.370(10) . ?
C5I C4I 1.382(9) . ?
C2E C3E 1.387(8) . ?
C3I C4I 1.371(9) . ?
C5B C4B 1.373(9) . ?
C4E C3E 1.385(9) . ?
C3D C4D 1.370(12) . ?
C3B C4B 1.373(10) . ?
C4H C5H 1.380(11) . ?
C5D C4D 1.379(12) . ?
C6H C5H 1.391(10) . ?
C2C C3C 1.3900 . ?
C2C C1C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C6C C1C 1.3900 . ?
F4 B1 1.321(11) . ?
F3 B1 1.424(11) . ?
F1 B1 1.331(11) . ?
F2 B1 1.296(10) . ?
Cl4 C31 1.645(14) . ?
Cl5 C31 1.505(18) . ?
C31 Cl5A 2.222(18) . ?
C24 C25 1.449(8) . ?
S2' C25 1.587(6) . ?
S2' C28' 1.528(9) . ?
C25 C26' 1.595(6) . ?
C25 S2 1.595(6) . ?
C25 C26 1.587(6) . ?
C28' C27' 1.309(13) . ?
C27' C26' 1.494(10) . ?
S2 C28 1.494(10) . ?
C26 C27 1.528(9) . ?
C27 C28 1.309(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Os1 Cl1 94.73(4) . . ?
P2 Os1 P1 174.96(4) . . ?
O1 Os1 Cl1 70.04(10) . . ?
O1 Os1 P2 88.86(10) . . ?
O1 Os1 C4 145.35(17) . . ?
O1 Os1 P1 92.20(10) . . ?
O1 Os1 C7 72.67(17) . . ?
C4 Os1 Cl1 144.37(15) . . ?
C4 Os1 P2 90.95(13) . . ?
C4 Os1 P1 85.37(13) . . ?
P1 Os1 Cl1 90.26(4) . . ?
C7 Os1 Cl1 142.67(15) . . ?
C7 Os1 P2 86.11(13) . . ?
C7 Os1 C4 72.7(2) . . ?
C7 Os1 P1 89.50(13) . . ?
C1 Os1 Cl1 75.05(14) . . ?
C1 Os1 P2 88.28(14) . . ?
C1 Os1 O1 144.60(16) . . ?
C1 Os1 C4 69.99(19) . . ?
C1 Os1 P1 93.69(14) . . ?
C1 Os1 C7 142.2(2) . . ?
C1D P2 Os1 109.91(17) . . ?
C1D P2 C1F 105.5(2) . . ?
C1D P2 C1E 104.7(2) . . ?
C1F P2 Os1 119.57(17) . . ?
C1E P2 Os1 117.97(17) . . ?
C1E P2 C1F 97.4(2) . . ?
C21 S1 C24 92.6(3) . . ?
C1H P3 C1G 108.0(3) . . ?
C1H P3 C1I 110.4(3) . . ?
C2 P3 C1G 110.6(2) . . ?
C2 P3 C1H 110.9(3) . . ?
C2 P3 C1I 107.2(2) . . ?
C1I P3 C1G 109.7(3) . . ?
C9 O1 Os1 119.7(3) . . ?
C2D C1D P2 119.6(4) . . ?
C6D C1D P2 120.4(4) . . ?
C6D C1D C2D 119.4(5) . . ?
C6G C1G P3 119.4(4) . . ?
C6G C1G C2G 119.9(5) . . ?
C2G C1G P3 120.7(4) . . ?
C10 O3 C11 116.3(5) . . ?
C3 C4 Os1 122.1(4) . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 Os1 118.4(4) . . ?
C2H C1H P3 121.0(5) . . ?
C2H C1H C6H 120.2(6) . . ?
C6H C1H P3 118.8(5) . . ?
C1H C2H C3H 119.9(7) . . ?
C4 C3 C2 112.1(5) . . ?
C1A P1 Os1 112.38(18) . . ?
C1A P1 C1B 105.5(3) . . ?
C1A P1 C1C 101.7(3) . . ?
C1B P1 Os1 118.56(18) . . ?
C1B P1 C1C 97.3(3) . . ?
C1C P1 Os1 118.99(16) . . ?
C7 C8 C9 113.7(5) . . ?
C8 C7 Os1 117.2(4) . . ?
C8 C7 C6 122.9(5) . . ?
C6 C7 Os1 120.0(4) . . ?
O2 C10 O3 122.9(5) . . ?
O2 C10 C6 127.3(5) . . ?
O3 C10 C6 109.8(5) . . ?
C3 C2 P3 123.0(4) . . ?
C1 C2 P3 125.5(4) . . ?
C1 C2 C3 111.4(5) . . ?
C6 C5 C4 116.3(5) . . ?
O1 C9 C8 116.4(5) . . ?
O1 C9 C21 115.7(4) . . ?
C8 C9 C21 127.9(5) . . ?
C7 C6 C10 124.3(5) . . ?
C5 C6 C7 112.5(4) . . ?
C5 C6 C10 123.2(5) . . ?
C6F C1F P2 118.4(4) . . ?
C6F C1F C2F 119.9(5) . . ?
C2F C1F P2 120.9(4) . . ?
C3D C2D C1D 119.6(7) . . ?
C9 C21 S1 122.5(4) . . ?
C22 C21 S1 110.3(4) . . ?
C22 C21 C9 127.2(5) . . ?
C6E C1E P2 120.5(4) . . ?
C2E C1E P2 120.2(4) . . ?
C2E C1E C6E 118.8(5) . . ?
C2 C1 Os1 124.4(4) . . ?
C2A C1A P1 122.8(5) . . ?
C2A C1A C6A 117.8(6) . . ?
C6A C1A P1 118.9(5) . . ?
C1G C6G C5G 119.9(6) . . ?
C5F C6F C1F 119.6(5) . . ?
C1A C2A C3A 120.1(7) . . ?
C2I C1I P3 122.8(5) . . ?
C6I C1I P3 117.1(4) . . ?
C6I C1I C2I 120.1(5) . . ?
C5E C6E C1E 120.5(5) . . ?
C1B C2B C3B 120.0(6) . . ?
C2B C1B P1 117.8(4) . . ?
C2B C1B C6B 119.0(5) . . ?
C6B C1B P1 122.6(5) . . ?
C5D C6D C1D 120.1(7) . . ?
C24 C23 C22 113.9(5) . . ?
C1B C6B C5B 120.2(6) . . ?
C1F C2F C3F 119.6(6) . . ?
C3I C2I C1I 119.4(6) . . ?
C21 C22 C23 113.1(5) . . ?
C3G C2G C1G 119.2(6) . . ?
C4A C3A C2A 119.9(7) . . ?
C1I C6I C5I 119.6(6) . . ?
C5A C6A C1A 121.4(7) . . ?
C4H C3H C2H 120.0(7) . . ?
C3G C4G C5G 120.0(6) . . ?
C4G C5G C6G 120.0(6) . . ?
C5A C4A C3A 120.7(7) . . ?
C4F C5F C6F 120.4(6) . . ?
C4E C5E C6E 120.6(6) . . ?
C3F C4F C5F 120.3(6) . . ?
C4I C5I C6I 120.0(6) . . ?
C1E C2E C3E 120.1(6) . . ?
C4F C3F C2F 120.2(6) . . ?
C4I C3I C2I 120.8(6) . . ?
C4B C5B C6B 119.9(6) . . ?
C4G C3G C2G 120.9(6) . . ?
C3I C4I C5I 120.1(6) . . ?
C5E C4E C3E 119.3(6) . . ?
C4E C3E C2E 120.7(6) . . ?
C4D C3D C2D 120.1(7) . . ?
C4B C3B C2B 120.3(6) . . ?
C3H C4H C5H 120.7(6) . . ?
C4A C5A C6A 119.9(7) . . ?
C4D C5D C6D 120.0(7) . . ?
C5B C4B C3B 120.5(6) . . ?
C5H C6H C1H 118.6(7) . . ?
C4H C5H C6H 120.5(7) . . ?
Cl2 C30 Cl3 112.5(4) . . ?
C3D C4D C5D 120.7(6) . . ?
C3C C2C C1C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C1C C6C C5C 120.0 . . ?
C2C C1C P1 122.2(2) . . ?
C6C C1C P1 117.7(2) . . ?
C6C C1C C2C 120.0 . . ?
F4 B1 F3 104.1(7) . . ?
F4 B1 F1 114.1(9) . . ?
F1 B1 F3 102.0(9) . . ?
F2 B1 F4 117.7(9) . . ?
F2 B1 F3 104.3(9) . . ?
F2 B1 F1 112.4(8) . . ?
Cl4 C31 Cl5A 100.8(7) . . ?
Cl5 C31 Cl4 122.3(10) . . ?
C23 C24 S1 110.1(4) . . ?
C23 C24 C25 129.2(5) . . ?
C25 C24 S1 120.7(4) . . ?
C28' S2' C25 99.9(4) . . ?
C24 C25 S2' 125.2(5) . . ?
C24 C25 C26' 125.3(5) . . ?
C24 C25 S2 125.3(5) . . ?
C24 C25 C26 125.2(5) . . ?
S2' C25 C26' 109.5(4) . . ?
C26 C25 S2 109.5(4) . . ?
C27' C28' S2' 114.2(6) . . ?
C28' C27' C26' 116.3(6) . . ?
C27' C26' C25 100.0(5) . . ?
C28 S2 C25 100.0(5) . . ?
C27 C26 C25 99.9(4) . . ?
C28 C27 C26 114.2(6) . . ?
C27 C28 S2 116.3(6) . . ?

_shelx_SHELXL_version_number     2014/7
_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_9
_database_code_depnum_ccdc_archive 'CCDC 1814898'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H59 Cl O3 Os P3 S3, B F4'
_chemical_formula_sum            'C77 H59 B Cl F4 O3 Os P3 S3'
_chemical_formula_weight         1533.79
_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'
B B 0.0013 0.0007 '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'
Os Os -1.2165 7.6030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1803(3)
_cell_length_b                   14.1709(4)
_cell_length_c                   23.4379(6)
_cell_angle_alpha                76.6530(10)
_cell_angle_beta                 84.0290(10)
_cell_angle_gamma                69.3370(10)
_cell_volume                     3379.62(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37295
_cell_measurement_temperature    173
_cell_measurement_theta_max      55.07
_cell_measurement_theta_min      6.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3206
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                11933
_reflns_number_total             15481
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.567
_refine_diff_density_min         -2.818
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15481
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.030
_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)+(0.1074P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(B1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C122(H122), C126(H126), C326(H326), C136(H136), C322(H322),
 C212(H212), C232(H232), C336(H336), C112(H112), C3(H3), C216(H216), C316(H316),
  C312(H312), C226(H226), C116(H116), C5(H5), C113(H113), C132(H132),
 C125(H125), C133(H133), C236(H236), C124(H124), C23(H23), C323(H323),
 C225(H225), C114(H114), C224(H224), C213(H213), C233(H233), C234(H234),
 C325(H325), C332(H332), C22(H22), C314(H314), C313(H313), C235(H235),
 C115(H115), C134(H134), C315(H315), C135(H135), C214(H214), C123(H123),
 C324(H324), C215(H215), C335(H335), C222(H222), C223(H223), C333(H333),
 C334(H334), C26(H26), C27(H27), C32(H32), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Os1 Os 0.61636(2) 0.62703(2) 0.67011(2) 0.03534(9) Uani 1 1 d . . . . .
P1 P 0.44795(13) 0.78919(11) 0.67131(6) 0.0354(3) Uani 1 1 d . . . . .
P2 P 0.78915(13) 0.46714(11) 0.66595(7) 0.0395(3) Uani 1 1 d . . . . .
O1 O 0.5908(4) 0.6418(3) 0.57927(18) 0.0412(9) Uani 1 1 d . . . . .
C1 C 0.5503(5) 0.5861(4) 0.7553(2) 0.0370(12) Uani 1 1 d . . . . .
H1 H 0.4790 0.5654 0.7602 0.044 Uiso 1 1 calc R . . . .
O2 O 0.9171(4) 0.8269(3) 0.57262(18) 0.0482(10) Uani 1 1 d . . . . .
O3 O 0.9271(4) 0.8454(3) 0.66371(17) 0.0448(9) Uani 1 1 d . . . . .
C10 C 0.8886(5) 0.8093(4) 0.6242(2) 0.0373(12) Uani 1 1 d . . . . .
Cl1 Cl 0.47279(13) 0.53111(11) 0.66044(7) 0.0437(3) Uani 1 1 d . . . . .
P3 P 0.55999(14) 0.55451(12) 0.87928(7) 0.0398(3) Uani 1 1 d . . . . .
C21 C 0.6214(5) 0.7065(5) 0.4789(3) 0.0436(13) Uani 1 1 d . . . . .
C9 C 0.6441(5) 0.6958(4) 0.5403(2) 0.0386(12) Uani 1 1 d . . . . .
C7 C 0.7283(5) 0.7140(4) 0.6232(2) 0.0338(11) Uani 1 1 d . . . . .
C8 C 0.7198(5) 0.7390(4) 0.5622(2) 0.0379(12) Uani 1 1 d . . . . .
H8 H 0.7610 0.7807 0.5382 0.046 Uiso 1 1 calc R . . . .
C2 C 0.6047(5) 0.5875(4) 0.8046(2) 0.0391(12) Uani 1 1 d . . . . .
C122 C 0.2741(6) 0.8557(6) 0.7642(3) 0.0544(16) Uani 1 1 d . . . . .
H122 H 0.3149 0.9022 0.7653 0.065 Uiso 1 1 calc R . . . .
C321 C 0.4591(5) 0.4791(5) 0.8880(2) 0.0412(13) Uani 1 1 d . . . . .
C311 C 0.7079(5) 0.4841(5) 0.9164(2) 0.0430(13) Uani 1 1 d . . . . .
C11 C 1.0023(6) 0.9100(5) 0.6422(3) 0.0511(15) Uani 1 1 d . . . . .
H11A H 1.0694 0.8779 0.6166 0.077 Uiso 1 1 calc GR . . . .
H11B H 1.0391 0.9200 0.6747 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.9491 0.9755 0.6210 0.077 Uiso 1 1 calc GR . . . .
C126 C 0.2538(5) 0.7229(5) 0.7242(3) 0.0447(13) Uani 1 1 d . . . . .
H126 H 0.2835 0.6771 0.6990 0.054 Uiso 1 1 calc R . . . .
C6 C 0.8104(5) 0.7455(4) 0.6522(2) 0.0355(11) Uani 1 1 d . . . . .
C326 C 0.3383(6) 0.5238(5) 0.8629(3) 0.0494(15) Uani 1 1 d . . . . .
H326 H 0.3143 0.5907 0.8406 0.059 Uiso 1 1 calc R . . . .
C136 C 0.2866(5) 0.9593(4) 0.5951(3) 0.0430(13) Uani 1 1 d . . . . .
H136 H 0.2976 0.9977 0.6202 0.052 Uiso 1 1 calc R . . . .
C131 C 0.3518(5) 0.8547(4) 0.6058(2) 0.0391(12) Uani 1 1 d . . . . .
C322 C 0.4968(6) 0.3764(5) 0.9194(3) 0.0493(14) Uani 1 1 d . . . . .
H322 H 0.5777 0.3448 0.9354 0.059 Uiso 1 1 calc R . . . .
C212 C 0.9509(6) 0.3963(6) 0.5719(3) 0.0596(18) Uani 1 1 d . . . . .
H212 H 1.0187 0.3930 0.5930 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7278(5) 0.6517(4) 0.7304(3) 0.0389(12) Uani 1 1 d . . . . .
C111 C 0.5141(5) 0.8840(4) 0.6821(3) 0.0439(13) Uani 1 1 d . . . . .
C121 C 0.3165(5) 0.7888(4) 0.7259(3) 0.0424(13) Uani 1 1 d . . . . .
C232 C 1.0125(6) 0.5182(5) 0.6547(3) 0.0536(16) Uani 1 1 d . . . . .
H232 H 0.9827 0.5561 0.6178 0.064 Uiso 1 1 calc R . . . .
C336 C 0.3584(6) 0.6830(5) 0.9357(3) 0.0490(14) Uani 1 1 d . . . . .
H336 H 0.3205 0.6328 0.9405 0.059 Uiso 1 1 calc R . . . .
C112 C 0.5498(5) 0.9481(5) 0.6337(3) 0.0472(14) Uani 1 1 d . . . . .
H112 H 0.5309 0.9474 0.5961 0.057 Uiso 1 1 calc R . . . .
C3 C 0.7098(5) 0.6239(4) 0.7901(3) 0.0426(13) Uani 1 1 d . . . . .
H3 H 0.7605 0.6283 0.8178 0.051 Uiso 1 1 calc R . . . .
C216 C 0.7273(6) 0.4379(5) 0.5601(3) 0.0517(15) Uani 1 1 d . . . . .
H216 H 0.6432 0.4626 0.5736 0.062 Uiso 1 1 calc R . . . .
C316 C 0.7932(6) 0.4010(5) 0.8934(3) 0.0572(17) Uani 1 1 d . . . . .
H316 H 0.7708 0.3829 0.8614 0.069 Uiso 1 1 calc R . . . .
C312 C 0.7425(6) 0.5109(5) 0.9640(3) 0.0537(16) Uani 1 1 d . . . . .
H312 H 0.6866 0.5659 0.9793 0.064 Uiso 1 1 calc R . . . .
C226 C 0.6970(6) 0.3385(5) 0.7581(3) 0.0501(15) Uani 1 1 d . . . . .
H226 H 0.6412 0.3990 0.7682 0.060 Uiso 1 1 calc R . . . .
C221 C 0.7773(6) 0.3440(5) 0.7094(3) 0.0488(15) Uani 1 1 d . . . . .
C116 C 0.5473(6) 0.8848(5) 0.7372(3) 0.0491(15) Uani 1 1 d . . . . .
H116 H 0.5272 0.8413 0.7700 0.059 Uiso 1 1 calc R . . . .
C331 C 0.4776(6) 0.6678(5) 0.9077(2) 0.0439(13) Uani 1 1 d . . . . .
C5 C 0.8113(5) 0.7064(4) 0.7108(2) 0.0394(12) Uani 1 1 d . . . . .
H5 H 0.8637 0.7153 0.7359 0.047 Uiso 1 1 calc R . . . .
C113 C 0.6130(6) 1.0123(5) 0.6411(4) 0.0591(18) Uani 1 1 d . . . . .
H113 H 0.6360 1.0546 0.6086 0.071 Uiso 1 1 calc R . . . .
C211 C 0.8256(6) 0.4344(5) 0.5932(3) 0.0462(14) Uani 1 1 d . . . . .
C132 C 0.3310(6) 0.7955(5) 0.5688(3) 0.0449(13) Uani 1 1 d . . . . .
H132 H 0.3702 0.7243 0.5760 0.054 Uiso 1 1 calc R . . . .
C231 C 0.9412(5) 0.4639(4) 0.6908(3) 0.0451(14) Uani 1 1 d . . . . .
S1 S 0.68944(15) 0.77303(12) 0.42334(7) 0.0453(3) Uani 1 1 d . . . . .
C125 C 0.1454(6) 0.7228(5) 0.7599(3) 0.0551(16) Uani 1 1 d . . . . .
H125 H 0.1008 0.6800 0.7567 0.066 Uiso 1 1 calc R . . . .
C133 C 0.2507(6) 0.8468(5) 0.5216(3) 0.0551(16) Uani 1 1 d . . . . .
H133 H 0.2379 0.8091 0.4966 0.066 Uiso 1 1 calc R . . . .
C236 C 0.9849(6) 0.4105(5) 0.7463(3) 0.0512(15) Uani 1 1 d . . . . .
H236 H 0.9389 0.3731 0.7707 0.061 Uiso 1 1 calc R . . . .
C124 C 0.1052(7) 0.7859(6) 0.7994(3) 0.069(2) Uani 1 1 d . . . . .
H124 H 0.0357 0.7838 0.8246 0.083 Uiso 1 1 calc R . . . .
C23 C 0.5513(7) 0.6813(6) 0.3976(3) 0.0615(18) Uani 1 1 d . . . . .
H23 H 0.5068 0.6563 0.3768 0.074 Uiso 1 1 calc R . . . .
C323 C 0.4129(8) 0.3231(5) 0.9263(3) 0.0619(18) Uani 1 1 d . . . . .
H323 H 0.4375 0.2551 0.9470 0.074 Uiso 1 1 calc R . . . .
C225 C 0.6987(7) 0.2443(5) 0.7921(3) 0.0569(16) Uani 1 1 d . . . . .
H225 H 0.6438 0.2428 0.8247 0.068 Uiso 1 1 calc R . . . .
C114 C 0.6419(7) 1.0138(6) 0.6960(4) 0.068(2) Uani 1 1 d . . . . .
H114 H 0.6829 1.0581 0.7008 0.082 Uiso 1 1 calc R . . . .
C224 C 0.7776(7) 0.1545(5) 0.7793(3) 0.0597(18) Uani 1 1 d . . . . .
H224 H 0.7785 0.0917 0.8028 0.072 Uiso 1 1 calc R . . . .
C213 C 0.9742(6) 0.3636(6) 0.5194(3) 0.0627(18) Uani 1 1 d . . . . .
H213 H 1.0578 0.3394 0.5051 0.075 Uiso 1 1 calc R . . . .
C233 C 1.1269(6) 0.5165(5) 0.6728(3) 0.0569(17) Uani 1 1 d . . . . .
H233 H 1.1760 0.5500 0.6475 0.068 Uiso 1 1 calc R . . . .
C234 C 1.1685(6) 0.4648(5) 0.7289(3) 0.0595(18) Uani 1 1 d . . . . .
H234 H 1.2443 0.4653 0.7416 0.071 Uiso 1 1 calc R . . . .
C24 C 0.6232(6) 0.7410(5) 0.3706(3) 0.0481(14) Uani 1 1 d . . . . .
C325 C 0.2559(6) 0.4704(6) 0.8707(3) 0.0558(16) Uani 1 1 d . . . . .
H325 H 0.1753 0.5016 0.8544 0.067 Uiso 1 1 calc R . . . .
C332 C 0.5315(7) 0.7438(5) 0.9000(3) 0.0605(17) Uani 1 1 d . . . . .
H332 H 0.6096 0.7354 0.8800 0.073 Uiso 1 1 calc R . . . .
C22 C 0.5502(7) 0.6612(6) 0.4581(3) 0.0593(17) Uani 1 1 d . . . . .
H22 H 0.5062 0.6215 0.4820 0.071 Uiso 1 1 calc R . . . .
C314 C 0.9443(6) 0.3740(6) 0.9662(3) 0.067(2) Uani 1 1 d . . . . .
H314 H 1.0236 0.3371 0.9830 0.081 Uiso 1 1 calc R . . . .
C313 C 0.8611(7) 0.4550(7) 0.9886(3) 0.068(2) Uani 1 1 d . . . . .
H313 H 0.8845 0.4726 1.0206 0.081 Uiso 1 1 calc R . . . .
C235 C 1.0975(6) 0.4126(5) 0.7656(3) 0.0580(17) Uani 1 1 d . . . . .
H235 H 1.1247 0.3787 0.8035 0.070 Uiso 1 1 calc R . . . .
C115 C 0.6105(7) 0.9504(6) 0.7440(4) 0.068(2) Uani 1 1 d . . . . .
H115 H 0.6314 0.9509 0.7813 0.081 Uiso 1 1 calc R . . . .
C134 C 0.1890(6) 0.9526(5) 0.5110(3) 0.0564(17) Uani 1 1 d . . . . .
H134 H 0.1369 0.9854 0.4787 0.068 Uiso 1 1 calc R . . . .
C315 C 0.9104(7) 0.3469(6) 0.9186(4) 0.070(2) Uani 1 1 d . . . . .
H315 H 0.9671 0.2919 0.9036 0.084 Uiso 1 1 calc R . . . .
C135 C 0.2056(6) 1.0090(5) 0.5486(3) 0.0482(14) Uani 1 1 d . . . . .
H135 H 0.1625 1.0798 0.5426 0.058 Uiso 1 1 calc R . . . .
C214 C 0.8752(7) 0.3664(6) 0.4878(3) 0.0642(19) Uani 1 1 d . . . . .
H214 H 0.8921 0.3416 0.4533 0.077 Uiso 1 1 calc R . . . .
C123 C 0.1676(7) 0.8520(6) 0.8016(3) 0.069(2) Uani 1 1 d . . . . .
H123 H 0.1396 0.8954 0.8282 0.083 Uiso 1 1 calc R . . . .
C324 C 0.2908(7) 0.3699(6) 0.9026(3) 0.0646(19) Uani 1 1 d . . . . .
H324 H 0.2338 0.3339 0.9083 0.078 Uiso 1 1 calc R . . . .
C215 C 0.7517(6) 0.4059(6) 0.5078(3) 0.0618(18) Uani 1 1 d . . . . .
H215 H 0.6842 0.4111 0.4858 0.074 Uiso 1 1 calc R . . . .
C335 C 0.2956(7) 0.7728(5) 0.9564(3) 0.0659(19) Uani 1 1 d . . . . .
H335 H 0.2161 0.7828 0.9753 0.079 Uiso 1 1 calc R . . . .
C222 C 0.8587(7) 0.2520(5) 0.6958(4) 0.0633(19) Uani 1 1 d . . . . .
H222 H 0.9147 0.2526 0.6636 0.076 Uiso 1 1 calc R . . . .
C223 C 0.8560(8) 0.1585(5) 0.7307(4) 0.073(2) Uani 1 1 d . . . . .
H223 H 0.9092 0.0972 0.7207 0.088 Uiso 1 1 calc R . . . .
C333 C 0.4709(9) 0.8326(6) 0.9217(4) 0.076(2) Uani 1 1 d . . . . .
H333 H 0.5096 0.8821 0.9180 0.091 Uiso 1 1 calc R . . . .
C334 C 0.3523(8) 0.8462(5) 0.9488(4) 0.075(2) Uani 1 1 d . . . . .
H334 H 0.3098 0.9066 0.9623 0.090 Uiso 1 1 calc R . . . .
S2 S 0.76005(17) 0.82672(14) 0.28069(7) 0.0559(4) Uani 1 1 d . . . . .
S3 S 0.7687(2) 0.87291(15) 0.08929(8) 0.0670(5) Uani 1 1 d . . . . .
C26 C 0.5775(6) 0.7714(5) 0.2623(3) 0.0507(15) Uani 1 1 d . . . . .
H26 H 0.5087 0.7475 0.2681 0.061 Uiso 1 1 calc R . . . .
C25 C 0.6434(6) 0.7752(5) 0.3083(3) 0.0479(14) Uani 1 1 d . . . . .
C29 C 0.7996(7) 0.8726(5) 0.1603(3) 0.0596(17) Uani 1 1 d . . . . .
C28 C 0.7224(7) 0.8394(5) 0.2087(3) 0.0551(16) Uani 1 1 d . . . . .
C27 C 0.6214(7) 0.8052(6) 0.2087(3) 0.0604(18) Uani 1 1 d . . . . .
H27 H 0.5864 0.8055 0.1743 0.072 Uiso 1 1 calc R . . . .
C32 C 0.8957(8) 0.9137(6) 0.0620(4) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.9190 0.9259 0.0224 0.094 Uiso 1 1 calc R . . . .
C30 C 0.9061(9) 0.8983(7) 0.1616(4) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.9416 0.8982 0.1959 0.095 Uiso 1 1 calc R . . . .
C31 C 0.9558(10) 0.9254(7) 0.1042(4) 0.089(3) Uani 1 1 d . . . . .
H31 H 1.0246 0.9493 0.0969 0.107 Uiso 1 1 calc R . . . .
F1 F -0.2313(7) 0.8137(9) 0.9672(3) 0.210(5) Uani 1 1 d . U . A 1
F2 F -0.0681(9) 0.8491(9) 0.9209(4) 0.205(5) Uani 1 1 d . U . B 1
F3 F -0.2645(12) 0.9250(12) 0.8824(5) 0.284(7) Uani 1 1 d . U . C 1
F4 F -0.1604(12) 0.7545(13) 0.8847(6) 0.271(7) Uani 1 1 d . U . D 1
B1 B -0.1858(18) 0.8427(15) 0.9175(9) 0.126(5) Uani 1 1 d . 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
Os1 P1 2.4066(14) . ?
Os1 P2 2.4184(14) . ?
Os1 O1 2.130(4) . ?
Os1 C1 2.081(6) . ?
Os1 Cl1 2.4967(14) . ?
Os1 C7 2.115(5) . ?
Os1 C4 2.139(6) . ?
P1 C131 1.833(6) . ?
P1 C111 1.820(6) . ?
P1 C121 1.846(6) . ?
P2 C221 1.848(7) . ?
P2 C211 1.838(6) . ?
P2 C231 1.835(6) . ?
O1 C9 1.289(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(8) . ?
O2 C10 1.209(6) . ?
O3 C10 1.329(7) . ?
O3 C11 1.429(7) . ?
C10 C6 1.475(8) . ?
P3 C2 1.772(6) . ?
P3 C321 1.777(6) . ?
P3 C311 1.794(6) . ?
P3 C331 1.786(6) . ?
C21 C9 1.451(8) . ?
C21 S1 1.702(6) . ?
C21 C22 1.367(8) . ?
C9 C8 1.398(8) . ?
C7 C8 1.394(7) . ?
C7 C6 1.436(7) . ?
C8 H8 0.9300 . ?
C2 C3 1.423(8) . ?
C122 H122 0.9300 . ?
C122 C121 1.385(9) . ?
C122 C123 1.412(10) . ?
C321 C326 1.401(8) . ?
C321 C322 1.405(8) . ?
C311 C316 1.407(9) . ?
C311 C312 1.388(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C126 H126 0.9300 . ?
C126 C121 1.361(8) . ?
C126 C125 1.398(8) . ?
C6 C5 1.356(7) . ?
C326 H326 0.9300 . ?
C326 C325 1.360(9) . ?
C136 H136 0.9300 . ?
C136 C131 1.376(8) . ?
C136 C135 1.382(8) . ?
C131 C132 1.423(8) . ?
C322 H322 0.9300 . ?
C322 C323 1.374(9) . ?
C212 H212 0.9300 . ?
C212 C211 1.396(8) . ?
C212 C213 1.382(10) . ?
C4 C3 1.377(8) . ?
C4 C5 1.393(8) . ?
C111 C112 1.399(9) . ?
C111 C116 1.384(8) . ?
C232 H232 0.9300 . ?
C232 C231 1.391(9) . ?
C232 C233 1.380(8) . ?
C336 H336 0.9300 . ?
C336 C331 1.390(8) . ?
C336 C335 1.391(9) . ?
C112 H112 0.9300 . ?
C112 C113 1.382(8) . ?
C3 H3 0.9300 . ?
C216 H216 0.9300 . ?
C216 C211 1.390(9) . ?
C216 C215 1.371(9) . ?
C316 H316 0.9300 . ?
C316 C315 1.377(9) . ?
C312 H312 0.9300 . ?
C312 C313 1.388(9) . ?
C226 H226 0.9300 . ?
C226 C221 1.382(9) . ?
C226 C225 1.382(9) . ?
C221 C222 1.387(9) . ?
C116 H116 0.9300 . ?
C116 C115 1.394(9) . ?
C331 C332 1.380(9) . ?
C5 H5 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.366(10) . ?
C132 H132 0.9300 . ?
C132 C133 1.390(8) . ?
C231 C236 1.386(9) . ?
S1 C24 1.724(6) . ?
C125 H125 0.9300 . ?
C125 C124 1.369(10) . ?
C133 H133 0.9300 . ?
C133 C134 1.385(9) . ?
C236 H236 0.9300 . ?
C236 C235 1.393(9) . ?
C124 H124 0.9300 . ?
C124 C123 1.363(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(9) . ?
C23 C22 1.380(9) . ?
C323 H323 0.9300 . ?
C323 C324 1.401(10) . ?
C225 H225 0.9300 . ?
C225 C224 1.347(9) . ?
C114 H114 0.9300 . ?
C114 C115 1.367(11) . ?
C224 H224 0.9300 . ?
C224 C223 1.365(11) . ?
C213 H213 0.9300 . ?
C213 C214 1.378(10) . ?
C233 H233 0.9300 . ?
C233 C234 1.386(10) . ?
C234 H234 0.9300 . ?
C234 C235 1.378(10) . ?
C24 C25 1.449(8) . ?
C325 H325 0.9300 . ?
C325 C324 1.384(10) . ?
C332 H332 0.9300 . ?
C332 C333 1.386(9) . ?
C22 H22 0.9300 . ?
C314 H314 0.9300 . ?
C314 C313 1.371(10) . ?
C314 C315 1.388(10) . ?
C313 H313 0.9300 . ?
C235 H235 0.9300 . ?
C115 H115 0.9300 . ?
C134 H134 0.9300 . ?
C134 C135 1.384(9) . ?
C315 H315 0.9300 . ?
C135 H135 0.9300 . ?
C214 H214 0.9300 . ?
C214 C215 1.372(9) . ?
C123 H123 0.9300 . ?
C324 H324 0.9300 . ?
C215 H215 0.9300 . ?
C335 H335 0.9300 . ?
C335 C334 1.367(11) . ?
C222 H222 0.9300 . ?
C222 C223 1.395(10) . ?
C223 H223 0.9300 . ?
C333 H333 0.9300 . ?
C333 C334 1.380(12) . ?
C334 H334 0.9300 . ?
S2 C25 1.712(7) . ?
S2 C28 1.735(7) . ?
S3 C29 1.732(7) . ?
S3 C32 1.726(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.388(8) . ?
C26 C27 1.347(9) . ?
C29 C28 1.446(10) . ?
C29 C30 1.368(11) . ?
C28 C27 1.377(10) . ?
C27 H27 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.323(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.423(12) . ?
C31 H31 0.9300 . ?
F1 B1 1.260(19) . ?
F2 B1 1.362(19) . ?
F3 B1 1.34(2) . ?
F4 B1 1.54(2) . ?

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 Os1 P2 177.95(5) . . ?
P1 Os1 Cl1 95.69(5) . . ?
P2 Os1 Cl1 85.46(5) . . ?
O1 Os1 P1 91.38(11) . . ?
O1 Os1 P2 87.38(11) . . ?
O1 Os1 Cl1 71.41(11) . . ?
O1 Os1 C4 143.40(19) . . ?
C1 Os1 P1 83.55(15) . . ?
C1 Os1 P2 98.39(15) . . ?
C1 Os1 O1 145.92(19) . . ?
C1 Os1 Cl1 75.58(15) . . ?
C1 Os1 C7 139.7(2) . . ?
C1 Os1 C4 70.7(2) . . ?
C7 Os1 P1 86.78(13) . . ?
C7 Os1 P2 91.29(13) . . ?
C7 Os1 O1 73.14(18) . . ?
C7 Os1 Cl1 144.51(15) . . ?
C7 Os1 C4 70.8(2) . . ?
C4 Os1 P1 92.74(15) . . ?
C4 Os1 P2 87.30(15) . . ?
C4 Os1 Cl1 143.97(16) . . ?
C131 P1 Os1 118.65(19) . . ?
C131 P1 C121 98.6(3) . . ?
C111 P1 Os1 110.09(18) . . ?
C111 P1 C131 103.4(3) . . ?
C111 P1 C121 107.5(3) . . ?
C121 P1 Os1 117.13(18) . . ?
C221 P2 Os1 119.9(2) . . ?
C211 P2 Os1 115.6(2) . . ?
C211 P2 C221 99.6(3) . . ?
C231 P2 Os1 113.06(19) . . ?
C231 P2 C221 101.4(3) . . ?
C231 P2 C211 105.2(3) . . ?
C9 O1 Os1 120.1(3) . . ?
Os1 C1 H1 117.8 . . ?
C2 C1 Os1 124.4(4) . . ?
C2 C1 H1 117.8 . . ?
C10 O3 C11 116.6(5) . . ?
O2 C10 O3 122.9(5) . . ?
O2 C10 C6 126.3(5) . . ?
O3 C10 C6 110.8(5) . . ?
C2 P3 C321 111.0(3) . . ?
C2 P3 C311 105.0(3) . . ?
C2 P3 C331 110.7(3) . . ?
C321 P3 C311 111.6(3) . . ?
C321 P3 C331 108.7(3) . . ?
C331 P3 C311 109.8(3) . . ?
C9 C21 S1 122.9(4) . . ?
C22 C21 C9 125.4(6) . . ?
C22 C21 S1 111.6(5) . . ?
O1 C9 C21 118.4(5) . . ?
O1 C9 C8 115.4(5) . . ?
C8 C9 C21 126.2(5) . . ?
C8 C7 Os1 116.8(4) . . ?
C8 C7 C6 121.2(5) . . ?
C6 C7 Os1 122.0(4) . . ?
C9 C8 H8 122.8 . . ?
C7 C8 C9 114.4(5) . . ?
C7 C8 H8 122.8 . . ?
C1 C2 P3 129.4(5) . . ?
C1 C2 C3 111.4(5) . . ?
C3 C2 P3 119.2(4) . . ?
C121 C122 H122 120.7 . . ?
C121 C122 C123 118.7(7) . . ?
C123 C122 H122 120.7 . . ?
C326 C321 P3 118.8(5) . . ?
C326 C321 C322 119.2(6) . . ?
C322 C321 P3 122.0(5) . . ?
C316 C311 P3 116.9(5) . . ?
C312 C311 P3 123.2(5) . . ?
C312 C311 C316 119.9(6) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C121 C126 H126 119.5 . . ?
C121 C126 C125 121.0(6) . . ?
C125 C126 H126 119.5 . . ?
C7 C6 C10 126.5(5) . . ?
C5 C6 C10 122.3(5) . . ?
C5 C6 C7 111.2(5) . . ?
C321 C326 H326 119.6 . . ?
C325 C326 C321 120.7(6) . . ?
C325 C326 H326 119.6 . . ?
C131 C136 H136 118.9 . . ?
C131 C136 C135 122.2(6) . . ?
C135 C136 H136 118.9 . . ?
C136 C131 P1 121.2(4) . . ?
C136 C131 C132 118.7(5) . . ?
C132 C131 P1 119.6(4) . . ?
C321 C322 H322 120.4 . . ?
C323 C322 C321 119.3(6) . . ?
C323 C322 H322 120.4 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C213 C212 C211 120.0(6) . . ?
C3 C4 Os1 121.2(4) . . ?
C3 C4 C5 117.5(5) . . ?
C5 C4 Os1 120.9(4) . . ?
C112 C111 P1 120.1(5) . . ?
C116 C111 P1 121.2(5) . . ?
C116 C111 C112 118.0(6) . . ?
C122 C121 P1 124.0(5) . . ?
C126 C121 P1 116.1(5) . . ?
C126 C121 C122 119.7(6) . . ?
C231 C232 H232 119.5 . . ?
C233 C232 H232 119.5 . . ?
C233 C232 C231 120.9(7) . . ?
C331 C336 H336 119.8 . . ?
C331 C336 C335 120.4(6) . . ?
C335 C336 H336 119.8 . . ?
C111 C112 H112 119.7 . . ?
C113 C112 C111 120.6(6) . . ?
C113 C112 H112 119.7 . . ?
C2 C3 H3 124.0 . . ?
C4 C3 C2 112.1(5) . . ?
C4 C3 H3 124.0 . . ?
C211 C216 H216 119.3 . . ?
C215 C216 H216 119.3 . . ?
C215 C216 C211 121.5(6) . . ?
C311 C316 H316 120.3 . . ?
C315 C316 C311 119.4(7) . . ?
C315 C316 H316 120.3 . . ?
C311 C312 H312 120.2 . . ?
C311 C312 C313 119.5(7) . . ?
C313 C312 H312 120.2 . . ?
C221 C226 H226 119.6 . . ?
C221 C226 C225 120.8(6) . . ?
C225 C226 H226 119.6 . . ?
C226 C221 P2 122.8(5) . . ?
C226 C221 C222 117.7(6) . . ?
C222 C221 P2 119.3(6) . . ?
C111 C116 H116 119.7 . . ?
C111 C116 C115 120.6(7) . . ?
C115 C116 H116 119.7 . . ?
C336 C331 P3 121.8(5) . . ?
C332 C331 P3 119.2(5) . . ?
C332 C331 C336 119.0(6) . . ?
C6 C5 C4 114.9(5) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C112 C113 H113 119.8 . . ?
C114 C113 C112 120.4(7) . . ?
C114 C113 H113 119.8 . . ?
C212 C211 P2 122.1(5) . . ?
C216 C211 P2 119.7(5) . . ?
C216 C211 C212 118.0(6) . . ?
C131 C132 H132 120.8 . . ?
C133 C132 C131 118.4(6) . . ?
C133 C132 H132 120.8 . . ?
C232 C231 P2 120.3(5) . . ?
C236 C231 P2 120.9(5) . . ?
C236 C231 C232 118.8(6) . . ?
C21 S1 C24 92.4(3) . . ?
C126 C125 H125 120.1 . . ?
C124 C125 C126 119.9(7) . . ?
C124 C125 H125 120.1 . . ?
C132 C133 H133 119.2 . . ?
C134 C133 C132 121.7(6) . . ?
C134 C133 H133 119.2 . . ?
C231 C236 H236 119.8 . . ?
C231 C236 C235 120.4(7) . . ?
C235 C236 H236 119.8 . . ?
C125 C124 H124 120.3 . . ?
C123 C124 C125 119.5(7) . . ?
C123 C124 H124 120.3 . . ?
C24 C23 H23 122.6 . . ?
C24 C23 C22 114.8(6) . . ?
C22 C23 H23 122.6 . . ?
C322 C323 H323 119.6 . . ?
C322 C323 C324 120.9(7) . . ?
C324 C323 H323 119.6 . . ?
C226 C225 H225 119.1 . . ?
C224 C225 C226 121.9(7) . . ?
C224 C225 H225 119.1 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.1(7) . . ?
C115 C114 H114 119.9 . . ?
C225 C224 H224 121.0 . . ?
C225 C224 C223 118.1(7) . . ?
C223 C224 H224 121.0 . . ?
C212 C213 H213 119.6 . . ?
C214 C213 C212 120.9(6) . . ?
C214 C213 H213 119.6 . . ?
C232 C233 H233 120.1 . . ?
C232 C233 C234 119.9(7) . . ?
C234 C233 H233 120.1 . . ?
C233 C234 H234 120.1 . . ?
C235 C234 C233 119.9(6) . . ?
C235 C234 H234 120.1 . . ?
C23 C24 S1 109.1(5) . . ?
C23 C24 C25 128.1(6) . . ?
C25 C24 S1 122.8(5) . . ?
C326 C325 H325 119.7 . . ?
C326 C325 C324 120.6(7) . . ?
C324 C325 H325 119.7 . . ?
C331 C332 H332 119.5 . . ?
C331 C332 C333 121.0(7) . . ?
C333 C332 H332 119.5 . . ?
C21 C22 C23 112.1(6) . . ?
C21 C22 H22 123.9 . . ?
C23 C22 H22 123.9 . . ?
C313 C314 H314 119.9 . . ?
C313 C314 C315 120.1(6) . . ?
C315 C314 H314 119.9 . . ?
C312 C313 H313 119.7 . . ?
C314 C313 C312 120.6(7) . . ?
C314 C313 H313 119.7 . . ?
C236 C235 H235 119.9 . . ?
C234 C235 C236 120.1(7) . . ?
C234 C235 H235 119.9 . . ?
C116 C115 H115 119.9 . . ?
C114 C115 C116 120.2(7) . . ?
C114 C115 H115 119.9 . . ?
C133 C134 H134 120.2 . . ?
C135 C134 C133 119.6(6) . . ?
C135 C134 H134 120.2 . . ?
C316 C315 C314 120.4(7) . . ?
C316 C315 H315 119.8 . . ?
C314 C315 H315 119.8 . . ?
C136 C135 C134 119.4(6) . . ?
C136 C135 H135 120.3 . . ?
C134 C135 H135 120.3 . . ?
C213 C214 H214 120.3 . . ?
C215 C214 C213 119.4(7) . . ?
C215 C214 H214 120.3 . . ?
C122 C123 H123 119.4 . . ?
C124 C123 C122 121.2(7) . . ?
C124 C123 H123 119.4 . . ?
C323 C324 H324 120.4 . . ?
C325 C324 C323 119.3(6) . . ?
C325 C324 H324 120.4 . . ?
C216 C215 C214 120.2(7) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C336 C335 H335 120.4 . . ?
C334 C335 C336 119.2(7) . . ?
C334 C335 H335 120.4 . . ?
C221 C222 H222 120.2 . . ?
C221 C222 C223 119.6(7) . . ?
C223 C222 H222 120.2 . . ?
C224 C223 C222 121.8(7) . . ?
C224 C223 H223 119.1 . . ?
C222 C223 H223 119.1 . . ?
C332 C333 H333 120.6 . . ?
C334 C333 C332 118.8(8) . . ?
C334 C333 H333 120.6 . . ?
C335 C334 C333 121.5(7) . . ?
C335 C334 H334 119.2 . . ?
C333 C334 H334 119.2 . . ?
C25 S2 C28 92.6(3) . . ?
C32 S3 C29 91.2(4) . . ?
C25 C26 H26 122.8 . . ?
C27 C26 H26 122.8 . . ?
C27 C26 C25 114.3(6) . . ?
C24 C25 S2 122.8(5) . . ?
C26 C25 C24 127.8(6) . . ?
C26 C25 S2 109.4(5) . . ?
C28 C29 S3 119.8(6) . . ?
C30 C29 S3 111.1(6) . . ?
C30 C29 C28 128.9(7) . . ?
C29 C28 S2 120.9(6) . . ?
C27 C28 S2 109.0(5) . . ?
C27 C28 C29 129.9(6) . . ?
C26 C27 C28 114.6(6) . . ?
C26 C27 H27 122.7 . . ?
C28 C27 H27 122.7 . . ?
S3 C32 H32 124.1 . . ?
C31 C32 S3 111.7(7) . . ?
C31 C32 H32 124.1 . . ?
C29 C30 H30 124.2 . . ?
C29 C30 C31 111.5(8) . . ?
C31 C30 H30 124.2 . . ?
C32 C31 C30 114.3(9) . . ?
C32 C31 H31 122.9 . . ?
C30 C31 H31 122.9 . . ?
F1 B1 F2 112.2(15) . . ?
F1 B1 F3 116.1(17) . . ?
F1 B1 F4 105.8(15) . . ?
F2 B1 F4 104.2(14) . . ?
F3 B1 F2 113.3(16) . . ?
F3 B1 F4 103.8(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 P1 C131 C136 -157.4(4) . . . . ?
Os1 P1 C131 C132 30.3(5) . . . . ?
Os1 P1 C111 C112 91.5(4) . . . . ?
Os1 P1 C111 C116 -79.2(5) . . . . ?
Os1 P1 C121 C122 128.7(5) . . . . ?
Os1 P1 C121 C126 -56.2(5) . . . . ?
Os1 P2 C221 C226 -21.6(6) . . . . ?
Os1 P2 C221 C222 163.5(5) . . . . ?
Os1 P2 C211 C212 136.6(5) . . . . ?
Os1 P2 C211 C216 -49.6(6) . . . . ?
Os1 P2 C231 C232 -75.9(5) . . . . ?
Os1 P2 C231 C236 101.9(5) . . . . ?
Os1 O1 C9 C21 -178.3(4) . . . . ?
Os1 O1 C9 C8 1.8(6) . . . . ?
Os1 C1 C2 P3 -179.7(3) . . . . ?
Os1 C1 C2 C3 1.9(7) . . . . ?
Os1 C7 C8 C9 -4.4(6) . . . . ?
Os1 C7 C6 C10 -177.6(4) . . . . ?
Os1 C7 C6 C5 4.1(6) . . . . ?
Os1 C4 C3 C2 -5.1(7) . . . . ?
Os1 C4 C5 C6 3.1(7) . . . . ?
P1 C131 C132 C133 175.7(5) . . . . ?
P1 C111 C112 C113 -172.8(4) . . . . ?
P1 C111 C116 C115 173.0(5) . . . . ?
P2 C221 C222 C223 175.9(6) . . . . ?
P2 C231 C236 C235 -177.0(5) . . . . ?
O1 C9 C8 C7 1.7(7) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
O2 C10 C6 C7 -16.6(9) . . . . ?
O2 C10 C6 C5 161.5(6) . . . . ?
O3 C10 C6 C7 164.2(5) . . . . ?
O3 C10 C6 C5 -17.6(7) . . . . ?
C10 C6 C5 C4 177.3(5) . . . . ?
P3 C2 C3 C4 -176.5(4) . . . . ?
P3 C321 C326 C325 -177.1(5) . . . . ?
P3 C321 C322 C323 177.9(5) . . . . ?
P3 C311 C316 C315 177.3(5) . . . . ?
P3 C311 C312 C313 -177.2(5) . . . . ?
P3 C331 C332 C333 -179.6(6) . . . . ?
C21 C9 C8 C7 -178.2(5) . . . . ?
C21 S1 C24 C23 0.3(5) . . . . ?
C21 S1 C24 C25 179.9(5) . . . . ?
C9 C21 S1 C24 176.8(5) . . . . ?
C9 C21 C22 C23 -176.9(6) . . . . ?
C7 C6 C5 C4 -4.3(7) . . . . ?
C8 C7 C6 C10 3.1(8) . . . . ?
C8 C7 C6 C5 -175.2(5) . . . . ?
C2 P3 C321 C326 -64.8(5) . . . . ?
C2 P3 C321 C322 115.4(5) . . . . ?
C2 P3 C311 C316 -51.7(5) . . . . ?
C2 P3 C311 C312 125.3(5) . . . . ?
C2 P3 C331 C336 126.9(5) . . . . ?
C2 P3 C331 C332 -50.9(6) . . . . ?
C321 P3 C2 C1 17.9(6) . . . . ?
C321 P3 C2 C3 -163.8(4) . . . . ?
C321 P3 C311 C316 68.6(5) . . . . ?
C321 P3 C311 C312 -114.4(5) . . . . ?
C321 P3 C331 C336 4.8(6) . . . . ?
C321 P3 C331 C332 -173.0(5) . . . . ?
C321 C326 C325 C324 -1.4(10) . . . . ?
C321 C322 C323 C324 -0.2(10) . . . . ?
C311 P3 C2 C1 138.7(5) . . . . ?
C311 P3 C2 C3 -43.0(5) . . . . ?
C311 P3 C321 C326 178.5(5) . . . . ?
C311 P3 C321 C322 -1.4(6) . . . . ?
C311 P3 C331 C336 -117.6(5) . . . . ?
C311 P3 C331 C332 64.6(6) . . . . ?
C311 C316 C315 C314 -0.1(11) . . . . ?
C311 C312 C313 C314 0.2(11) . . . . ?
C11 O3 C10 O2 1.8(8) . . . . ?
C11 O3 C10 C6 -179.1(4) . . . . ?
C126 C125 C124 C123 3.2(10) . . . . ?
C6 C7 C8 C9 175.0(5) . . . . ?
C326 C321 C322 C323 -2.0(9) . . . . ?
C326 C325 C324 C323 -0.8(11) . . . . ?
C136 C131 C132 C133 3.3(9) . . . . ?
C131 P1 C111 C112 -36.3(5) . . . . ?
C131 P1 C111 C116 153.1(5) . . . . ?
C131 P1 C121 C122 -102.8(5) . . . . ?
C131 P1 C121 C126 72.3(5) . . . . ?
C131 C136 C135 C134 -0.2(10) . . . . ?
C131 C132 C133 C134 -1.5(10) . . . . ?
C322 C321 C326 C325 2.8(9) . . . . ?
C322 C323 C324 C325 1.6(11) . . . . ?
C212 C213 C214 C215 2.6(12) . . . . ?
C111 P1 C131 C136 -35.3(5) . . . . ?
C111 P1 C131 C132 152.5(5) . . . . ?
C111 P1 C121 C122 4.2(6) . . . . ?
C111 P1 C121 C126 179.3(4) . . . . ?
C111 C112 C113 C114 0.2(9) . . . . ?
C111 C116 C115 C114 -0.8(10) . . . . ?
C121 P1 C131 C136 75.1(5) . . . . ?
C121 P1 C131 C132 -97.1(5) . . . . ?
C121 P1 C111 C112 -139.9(4) . . . . ?
C121 P1 C111 C116 49.5(5) . . . . ?
C121 C122 C123 C124 -1.6(11) . . . . ?
C121 C126 C125 C124 -3.5(9) . . . . ?
C232 C231 C236 C235 0.8(9) . . . . ?
C232 C233 C234 C235 2.0(10) . . . . ?
C336 C331 C332 C333 2.5(10) . . . . ?
C336 C335 C334 C333 -0.8(13) . . . . ?
C112 C111 C116 C115 2.2(9) . . . . ?
C112 C113 C114 C115 1.2(10) . . . . ?
C3 C4 C5 C6 -170.2(5) . . . . ?
C316 C311 C312 C313 -0.3(10) . . . . ?
C312 C311 C316 C315 0.2(10) . . . . ?
C226 C221 C222 C223 0.7(10) . . . . ?
C226 C225 C224 C223 -0.9(11) . . . . ?
C221 P2 C211 C212 -93.6(6) . . . . ?
C221 P2 C211 C216 80.3(6) . . . . ?
C221 P2 C231 C232 154.4(5) . . . . ?
C221 P2 C231 C236 -27.8(6) . . . . ?
C221 C226 C225 C224 -0.1(10) . . . . ?
C221 C222 C223 C224 -1.8(12) . . . . ?
C116 C111 C112 C113 -1.9(8) . . . . ?
C331 P3 C2 C1 -102.9(6) . . . . ?
C331 P3 C2 C3 75.4(5) . . . . ?
C331 P3 C321 C326 57.2(5) . . . . ?
C331 P3 C321 C322 -122.7(5) . . . . ?
C331 P3 C311 C316 -170.8(5) . . . . ?
C331 P3 C311 C312 6.2(6) . . . . ?
C331 C336 C335 C334 0.3(11) . . . . ?
C331 C332 C333 C334 -3.1(12) . . . . ?
C5 C4 C3 C2 168.1(5) . . . . ?
C113 C114 C115 C116 -0.9(11) . . . . ?
C211 P2 C221 C226 -148.6(5) . . . . ?
C211 P2 C221 C222 36.5(6) . . . . ?
C211 P2 C231 C232 51.1(6) . . . . ?
C211 P2 C231 C236 -131.2(5) . . . . ?
C211 C212 C213 C214 -1.0(12) . . . . ?
C211 C216 C215 C214 2.0(11) . . . . ?
C132 C133 C134 C135 -1.2(11) . . . . ?
C231 P2 C221 C226 103.7(5) . . . . ?
C231 P2 C221 C222 -71.3(6) . . . . ?
C231 P2 C211 C212 11.1(7) . . . . ?
C231 P2 C211 C216 -175.0(5) . . . . ?
C231 C232 C233 C234 -3.5(10) . . . . ?
C231 C236 C235 C234 -2.4(10) . . . . ?
S1 C21 C9 O1 -178.3(4) . . . . ?
S1 C21 C9 C8 1.5(8) . . . . ?
S1 C21 C22 C23 -0.2(8) . . . . ?
S1 C24 C25 S2 14.3(8) . . . . ?
S1 C24 C25 C26 -166.7(5) . . . . ?
C125 C126 C121 P1 -174.1(5) . . . . ?
C125 C126 C121 C122 1.2(9) . . . . ?
C125 C124 C123 C122 -0.7(11) . . . . ?
C133 C134 C135 C136 2.1(10) . . . . ?
C23 C24 C25 S2 -166.3(6) . . . . ?
C23 C24 C25 C26 12.7(11) . . . . ?
C225 C226 C221 P2 -174.8(5) . . . . ?
C225 C226 C221 C222 0.2(10) . . . . ?
C225 C224 C223 C222 1.9(12) . . . . ?
C213 C212 C211 P2 173.9(6) . . . . ?
C213 C212 C211 C216 0.0(11) . . . . ?
C213 C214 C215 C216 -3.1(12) . . . . ?
C233 C232 C231 P2 179.9(5) . . . . ?
C233 C232 C231 C236 2.1(9) . . . . ?
C233 C234 C235 C236 0.9(10) . . . . ?
C24 C23 C22 C21 0.5(10) . . . . ?
C332 C333 C334 C335 2.2(13) . . . . ?
C22 C21 C9 O1 -1.9(9) . . . . ?
C22 C21 C9 C8 177.9(6) . . . . ?
C22 C21 S1 C24 -0.1(5) . . . . ?
C22 C23 C24 S1 -0.5(8) . . . . ?
C22 C23 C24 C25 180.0(6) . . . . ?
C313 C314 C315 C316 0.0(12) . . . . ?
C315 C314 C313 C312 -0.1(12) . . . . ?
C135 C136 C131 P1 -174.7(5) . . . . ?
C135 C136 C131 C132 -2.4(9) . . . . ?
C123 C122 C121 P1 176.2(5) . . . . ?
C123 C122 C121 C126 1.3(9) . . . . ?
C215 C216 C211 P2 -174.5(5) . . . . ?
C215 C216 C211 C212 -0.5(10) . . . . ?
C335 C336 C331 P3 -178.9(5) . . . . ?
C335 C336 C331 C332 -1.1(9) . . . . ?
S2 C28 C27 C26 0.0(8) . . . . ?
S3 C29 C28 S2 174.0(4) . . . . ?
S3 C29 C28 C27 0.2(10) . . . . ?
S3 C29 C30 C31 4.3(10) . . . . ?
S3 C32 C31 C30 2.3(11) . . . . ?
C25 S2 C28 C29 -174.1(6) . . . . ?
C25 S2 C28 C27 0.8(5) . . . . ?
C25 C26 C27 C28 -1.2(9) . . . . ?
C29 S3 C32 C31 0.1(7) . . . . ?
C29 C28 C27 C26 174.3(7) . . . . ?
C29 C30 C31 C32 -4.3(12) . . . . ?
C28 S2 C25 C24 177.7(5) . . . . ?
C28 S2 C25 C26 -1.4(5) . . . . ?
C28 C29 C30 C31 179.0(7) . . . . ?
C27 C26 C25 C24 -177.4(6) . . . . ?
C27 C26 C25 S2 1.7(8) . . . . ?
C32 S3 C29 C28 -177.9(6) . . . . ?
C32 S3 C29 C30 -2.6(6) . . . . ?
C30 C29 C28 S2 -0.4(11) . . . . ?
C30 C29 C28 C27 -174.1(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
