# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_hyx-191bph4_sq
_database_code_depnum_ccdc_archive 'CCDC 2024860'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_audit_creation_method           
;
Olex2 1.2-beta
(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         
'C136 H108 O6 Os2 P6, 2(C H2 Cl2), 2(C24 H20 B)'
_chemical_formula_sum            'C186 H152 B2 Cl4 O6 Os2 P6'
_chemical_formula_weight         3212.71
_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'
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'

_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                   13.4602(10)
_cell_length_b                   13.7947(10)
_cell_length_c                   22.1507(17)
_cell_angle_alpha                99.7330(10)
_cell_angle_beta                 91.2950(10)
_cell_angle_gamma                98.5430(10)
_cell_volume                     4003.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7444
_cell_measurement_temperature    210
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0697 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.8480. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29460
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.552
_diffrn_reflns_theta_min         1.516
_diffrn_ambient_temperature      210
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11790
_reflns_number_total             14719
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         14719
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.992
_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)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H-Os1
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O2B)=1-FVAR(1)
 Sof(O2A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C12(H12), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82),
  C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90),
 C91(H91), C92(H92)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4014(3) 0.2955(3) 0.23517(17) 0.0259(9) Uani 1 1 d . . . . .
H1 H 0.332489 0.271207 0.227231 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4332(3) 0.3747(3) 0.28149(17) 0.0268(9) Uani 1 1 d . . . . .
C3 C 0.5385(3) 0.3948(3) 0.29431(18) 0.0295(10) Uani 1 1 d . . . . .
H3 H 0.570092 0.444536 0.326058 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5891(3) 0.3335(3) 0.25528(17) 0.0247(9) Uani 1 1 d . . . . .
C5 C 0.6956(3) 0.3401(3) 0.25850(17) 0.0252(9) Uani 1 1 d . . . . .
H5 H 0.736073 0.382461 0.290307 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7354(3) 0.2808(3) 0.21230(17) 0.0254(9) Uani 1 1 d . . . . .
C7 C 0.6580(3) 0.2232(3) 0.16963(17) 0.0243(9) Uani 1 1 d . . . . .
C8 C 0.4875(3) -0.1261(3) -0.10040(17) 0.0224(8) Uani 1 1 d . . . . .
C9 C 0.6097(3) 0.1109(3) 0.08335(17) 0.0220(9) Uani 1 1 d . . . . .
C10 C 0.6308(3) 0.0490(3) 0.03217(17) 0.0254(9) Uani 1 1 d . . . . .
H10 H 0.697768 0.042555 0.023422 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5501(3) -0.0056(3) -0.00780(17) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.5665(3) -0.0720(3) -0.06152(16) 0.0239(9) Uani 1 1 d . . . . .
H12 H 0.632870 -0.079769 -0.071188 0.029 Uiso 1 1 calc R . . . .
C13 C 0.8444(3) 0.2792(4) 0.2068(2) 0.0391(11) Uani 1 1 d . . . . .
C14 C 1.0057(3) 0.3400(4) 0.2534(3) 0.0598(15) Uani 1 1 d . U . . .
H14A H 1.023613 0.276078 0.258103 0.090 Uiso 1 1 calc GR . . . .
H14B H 1.036723 0.390640 0.287042 0.090 Uiso 1 1 calc GR . . . .
H14C H 1.029386 0.357025 0.214871 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.4982(3) 0.1026(3) 0.31499(19) 0.0338(10) Uani 1 1 d . . . . .
C16 C 0.4265(4) 0.0538(4) 0.3475(2) 0.0486(13) Uani 1 1 d . . . . .
H16 H 0.367273 0.017054 0.327063 0.058 Uiso 1 1 calc R . . . .
C17 C 0.4411(5) 0.0587(4) 0.4101(2) 0.0607(16) Uani 1 1 d . . . . .
H17 H 0.391249 0.025612 0.431665 0.073 Uiso 1 1 calc R . . . .
C18 C 0.5268(4) 0.1106(4) 0.4411(2) 0.0545(14) Uani 1 1 d . . . . .
H18 H 0.537809 0.109976 0.483032 0.065 Uiso 1 1 calc R . . . .
C19 C 0.5965(4) 0.1638(4) 0.4101(2) 0.0525(14) Uani 1 1 d . . . . .
H19 H 0.654271 0.202024 0.431462 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5823(4) 0.1616(3) 0.3476(2) 0.0394(11) Uani 1 1 d . . . . .
H20 H 0.629452 0.200023 0.327113 0.047 Uiso 1 1 calc R . . . .
C21 C 0.6760(4) 0.0138(4) 0.2390(2) 0.0485(13) Uani 1 1 d . . . . .
H21 H 0.690085 0.058385 0.276347 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5844(3) 0.0062(3) 0.20728(19) 0.0316(10) Uani 1 1 d . . . . .
C23 C 0.5673(4) -0.0601(3) 0.1516(2) 0.0385(11) Uani 1 1 d . . . . .
H23 H 0.505857 -0.066365 0.129179 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6393(4) -0.1168(4) 0.1288(2) 0.0543(14) Uani 1 1 d . . . . .
H24 H 0.626962 -0.160626 0.091048 0.065 Uiso 1 1 calc R . . . .
C25 C 0.7284(5) -0.1086(5) 0.1615(3) 0.0694(17) Uani 1 1 d . . . . .
H25 H 0.777145 -0.147621 0.146532 0.083 Uiso 1 1 calc R . . . .
C26 C 0.7468(4) -0.0443(5) 0.2157(3) 0.0709(18) Uani 1 1 d . . . . .
H26 H 0.808495 -0.039082 0.237678 0.085 Uiso 1 1 calc R . . . .
C27 C 0.3735(3) 0.0002(3) 0.21263(18) 0.0344(10) Uani 1 1 d . . . . .
C28 C 0.3702(4) -0.0984(3) 0.2206(2) 0.0472(13) Uani 1 1 d . . . . .
H28 H 0.428998 -0.119671 0.233726 0.057 Uiso 1 1 calc R . . . .
C29 C 0.2819(5) -0.1653(4) 0.2097(3) 0.0658(17) Uani 1 1 d . . . . .
H29 H 0.281353 -0.231320 0.215454 0.079 Uiso 1 1 calc R . . . .
C30 C 0.1969(5) -0.1371(5) 0.1908(3) 0.077(2) Uani 1 1 d . . . . .
H30 H 0.137448 -0.183421 0.182911 0.093 Uiso 1 1 calc R . . . .
C31 C 0.1972(4) -0.0389(5) 0.1831(3) 0.0699(18) Uani 1 1 d . . . . .
H31 H 0.137504 -0.018545 0.170615 0.084 Uiso 1 1 calc R . . . .
C32 C 0.2857(3) 0.0288(4) 0.1938(2) 0.0487(13) Uani 1 1 d . . . . .
H32 H 0.285652 0.094826 0.188190 0.058 Uiso 1 1 calc R . . . .
C33 C 0.6069(3) 0.3392(3) 0.05598(19) 0.0339(10) Uani 1 1 d . . . . .
C34 C 0.6974(4) 0.4031(4) 0.0638(3) 0.0638(17) Uani 1 1 d . . . . .
H34 H 0.710392 0.452540 0.099013 0.077 Uiso 1 1 calc R . . . .
C35 C 0.7685(6) 0.3950(6) 0.0204(3) 0.100(3) Uani 1 1 d . U . . .
H35 H 0.829995 0.438453 0.026179 0.119 Uiso 1 1 calc R . . . .
C36 C 0.7497(6) 0.3232(5) -0.0315(3) 0.087(2) Uani 1 1 d . . . . .
H36 H 0.798042 0.318873 -0.061429 0.105 Uiso 1 1 calc R . . . .
C37 C 0.6621(5) 0.2586(4) -0.0400(2) 0.0571(15) Uani 1 1 d . . . . .
H37 H 0.650295 0.208706 -0.075051 0.069 Uiso 1 1 calc R . . . .
C38 C 0.5908(4) 0.2669(3) 0.0035(2) 0.0407(11) Uani 1 1 d . . . . .
H38 H 0.529783 0.222562 -0.002605 0.049 Uiso 1 1 calc R . . . .
C39 C 0.5276(3) 0.4798(3) 0.14618(18) 0.0294(9) Uani 1 1 d . . . . .
C40 C 0.6105(3) 0.5200(3) 0.18597(18) 0.0324(10) Uani 1 1 d . . . . .
H40 H 0.655149 0.478293 0.196173 0.039 Uiso 1 1 calc R . . . .
C41 C 0.6285(4) 0.6207(3) 0.2109(2) 0.0406(11) Uani 1 1 d . . . . .
H41 H 0.685549 0.647075 0.237071 0.049 Uiso 1 1 calc R . . . .
C42 C 0.5633(4) 0.6811(4) 0.1971(2) 0.0495(13) Uani 1 1 d . . . . .
H42 H 0.575209 0.749173 0.214144 0.059 Uiso 1 1 calc R . . . .
C43 C 0.4799(4) 0.6435(3) 0.1585(2) 0.0477(13) Uani 1 1 d . . . . .
H43 H 0.434561 0.685528 0.149872 0.057 Uiso 1 1 calc R . . . .
C44 C 0.4629(3) 0.5435(3) 0.1325(2) 0.0374(11) Uani 1 1 d . . . . .
H44 H 0.406937 0.518449 0.105221 0.045 Uiso 1 1 calc R . . . .
C45 C 0.3952(3) 0.3289(3) 0.06331(18) 0.0324(10) Uani 1 1 d . . . . .
C46 C 0.3975(4) 0.3678(4) 0.0087(2) 0.0461(12) Uani 1 1 d . . . . .
H46 H 0.456898 0.405173 -0.001642 0.055 Uiso 1 1 calc R . . . .
C47 C 0.3116(5) 0.3509(4) -0.0303(2) 0.0582(15) Uani 1 1 d . . . . .
H47 H 0.313770 0.376810 -0.066957 0.070 Uiso 1 1 calc R . . . .
C48 C 0.2248(5) 0.2976(4) -0.0161(2) 0.0637(16) Uani 1 1 d . . . . .
H48 H 0.167780 0.285959 -0.043098 0.076 Uiso 1 1 calc R . . . .
C49 C 0.2205(4) 0.2606(4) 0.0377(2) 0.0570(15) Uani 1 1 d . . . . .
H49 H 0.159954 0.225075 0.048099 0.068 Uiso 1 1 calc R . . . .
C50 C 0.3055(3) 0.2756(3) 0.0768(2) 0.0402(11) Uani 1 1 d . . . . .
H50 H 0.302043 0.249040 0.113233 0.048 Uiso 1 1 calc R . . . .
C51 C 0.2717(3) 0.4944(3) 0.26667(19) 0.0312(10) Uani 1 1 d . . . . .
C52 C 0.2170(3) 0.5710(3) 0.2872(2) 0.0416(12) Uani 1 1 d . . . . .
H52 H 0.221965 0.600869 0.328742 0.050 Uiso 1 1 calc R . . . .
C53 C 0.1549(4) 0.6032(4) 0.2458(3) 0.0497(13) Uani 1 1 d . . . . .
H53 H 0.117118 0.653715 0.260123 0.060 Uiso 1 1 calc R . . . .
C54 C 0.1482(4) 0.5624(4) 0.1849(3) 0.0505(13) Uani 1 1 d . . . . .
H54 H 0.106109 0.584840 0.157537 0.061 Uiso 1 1 calc R . . . .
C55 C 0.2033(4) 0.4887(4) 0.1638(2) 0.0508(13) Uani 1 1 d . . . . .
H55 H 0.200165 0.461615 0.121810 0.061 Uiso 1 1 calc R . . . .
C56 C 0.2630(3) 0.4541(4) 0.2040(2) 0.0425(12) Uani 1 1 d . . . . .
H56 H 0.298854 0.402306 0.189045 0.051 Uiso 1 1 calc R . . . .
C57 C 0.2670(3) 0.3781(3) 0.36652(18) 0.0360(11) Uani 1 1 d . . . . .
C58 C 0.2885(4) 0.2887(4) 0.3781(2) 0.0569(14) Uani 1 1 d . . . . .
H58 H 0.341665 0.260547 0.358909 0.068 Uiso 1 1 calc R . . . .
C59 C 0.2310(5) 0.2403(5) 0.4184(3) 0.0751(19) Uani 1 1 d . . . . .
H59 H 0.245807 0.179328 0.426847 0.090 Uiso 1 1 calc R . . . .
C60 C 0.1533(5) 0.2801(5) 0.4459(3) 0.0712(19) Uani 1 1 d . . . . .
H60 H 0.114642 0.245953 0.472813 0.085 Uiso 1 1 calc R . . . .
C61 C 0.1310(4) 0.3693(5) 0.4348(2) 0.0613(16) Uani 1 1 d . . . . .
H61 H 0.077395 0.396541 0.453985 0.074 Uiso 1 1 calc R . . . .
C62 C 0.1881(4) 0.4189(4) 0.3950(2) 0.0493(13) Uani 1 1 d . . . . .
H62 H 0.173497 0.480266 0.387185 0.059 Uiso 1 1 calc R . . . .
C63 C 0.4150(3) 0.5552(3) 0.3694(2) 0.0384(11) Uani 1 1 d . . . . .
C64 C 0.4659(4) 0.6298(4) 0.3422(3) 0.0540(14) Uani 1 1 d . . . . .
H64 H 0.460210 0.625639 0.299410 0.065 Uiso 1 1 calc R . . . .
C65 C 0.5253(4) 0.7106(4) 0.3778(3) 0.076(2) Uani 1 1 d . . . . .
H65 H 0.558915 0.762151 0.359498 0.091 Uiso 1 1 calc R . . . .
C66 C 0.5346(4) 0.7149(5) 0.4396(3) 0.077(2) Uani 1 1 d . . . . .
H66 H 0.577107 0.768313 0.463690 0.092 Uiso 1 1 calc R . . . .
C67 C 0.4830(5) 0.6424(5) 0.4670(3) 0.0729(19) Uani 1 1 d . . . . .
H67 H 0.488110 0.648150 0.509908 0.087 Uiso 1 1 calc R . . . .
C68 C 0.4239(4) 0.5616(4) 0.4327(2) 0.0519(14) Uani 1 1 d . . . . .
H68 H 0.389929 0.511087 0.451675 0.062 Uiso 1 1 calc R . . . .
O1 O 0.68925(19) 0.16369(19) 0.12180(11) 0.0258(6) Uani 1 1 d . . . . .
O3 O 0.8971(2) 0.3347(2) 0.25349(15) 0.0489(9) Uani 1 1 d . . . . .
Os1 Os 0.50897(2) 0.23035(2) 0.18278(2) 0.02049(5) Uani 1 1 d D . . . .
H H 0.4015(16) 0.180(3) 0.1587(16) 0.029(11) Uiso 1 1 d D . . . .
P1 P 0.50955(8) 0.34654(8) 0.11339(5) 0.0259(2) Uani 1 1 d . . . . .
P2 P 0.49040(8) 0.08778(8) 0.23100(5) 0.0254(2) Uani 1 1 d . . . . .
P3 P 0.34653(8) 0.44811(8) 0.32011(5) 0.0291(2) Uani 1 1 d . . . . .
O2A O 0.8821(8) 0.2137(17) 0.1731(8) 0.059(5) Uani 0.55(4) 1 d . U P A 1
O2B O 0.8829(9) 0.263(2) 0.1570(6) 0.053(5) Uani 0.45(4) 1 d . U P A 2
C93 C -0.0347(6) 0.0766(5) 0.3604(3) 0.088(2) Uani 1 1 d . . . . .
H93A H 0.005317 0.093297 0.399297 0.105 Uiso 1 1 calc R . . . .
H93B H -0.079363 0.013668 0.360468 0.105 Uiso 1 1 calc R . . . .
Cl1 Cl -0.10686(18) 0.16957(15) 0.35516(12) 0.1159(7) Uani 1 1 d . . . . .
Cl2 Cl 0.0454(2) 0.06095(17) 0.30035(12) 0.1361(9) Uani 1 1 d . . . . .
B1 B 0.9227(4) 0.7176(4) 0.3640(2) 0.0306(11) Uani 1 1 d . . . . .
C69 C 1.0434(3) 0.7418(3) 0.38581(19) 0.0337(10) Uani 1 1 d . . . . .
C70 C 1.1122(4) 0.8035(4) 0.3580(2) 0.0452(12) Uani 1 1 d . . . . .
H70 H 1.089490 0.830219 0.324814 0.054 Uiso 1 1 calc R . . . .
C71 C 1.2124(4) 0.8271(4) 0.3769(3) 0.0584(15) Uani 1 1 d . . . . .
H71 H 1.255999 0.868947 0.356433 0.070 Uiso 1 1 calc R . . . .
C72 C 1.2495(4) 0.7906(4) 0.4251(2) 0.0570(15) Uani 1 1 d . . . . .
H72 H 1.318276 0.805388 0.437099 0.068 Uiso 1 1 calc R . . . .
C73 C 1.1848(4) 0.7327(4) 0.4549(3) 0.0601(15) Uani 1 1 d . . . . .
H73 H 1.208171 0.708252 0.488858 0.072 Uiso 1 1 calc R . . . .
C74 C 1.0842(4) 0.7093(4) 0.4355(2) 0.0472(13) Uani 1 1 d . . . . .
H74 H 1.041062 0.669102 0.457229 0.057 Uiso 1 1 calc R . . . .
C75 C 0.8704(3) 0.8153(3) 0.3906(2) 0.0344(10) Uani 1 1 d . . . . .
C76 C 0.9036(4) 0.8769(3) 0.4459(2) 0.0413(11) Uani 1 1 d . . . . .
H76 H 0.962016 0.866015 0.466136 0.050 Uiso 1 1 calc R . . . .
C77 C 0.8541(4) 0.9540(4) 0.4727(2) 0.0512(13) Uani 1 1 d . . . . .
H77 H 0.879184 0.993080 0.510449 0.061 Uiso 1 1 calc R . . . .
C78 C 0.7695(4) 0.9732(4) 0.4448(3) 0.0532(14) Uani 1 1 d . . . . .
H78 H 0.735374 1.024357 0.463318 0.064 Uiso 1 1 calc R . . . .
C79 C 0.7346(4) 0.9157(4) 0.3884(2) 0.0473(13) Uani 1 1 d . . . . .
H79 H 0.677425 0.928894 0.368057 0.057 Uiso 1 1 calc R . . . .
C80 C 0.7844(3) 0.8386(3) 0.3622(2) 0.0381(11) Uani 1 1 d . . . . .
H80 H 0.759637 0.800583 0.324118 0.046 Uiso 1 1 calc R . . . .
C81 C 0.9121(3) 0.6900(3) 0.28815(19) 0.0322(10) Uani 1 1 d . . . . .
C82 C 0.9260(3) 0.7632(4) 0.2506(2) 0.0402(11) Uani 1 1 d . . . . .
H82 H 0.937063 0.830554 0.269373 0.048 Uiso 1 1 calc R . . . .
C83 C 0.9241(4) 0.7399(4) 0.1864(2) 0.0528(14) Uani 1 1 d . . . . .
H83 H 0.935549 0.791103 0.163146 0.063 Uiso 1 1 calc R . . . .
C84 C 0.9054(4) 0.6414(5) 0.1573(2) 0.0532(14) Uani 1 1 d . . . . .
H84 H 0.903703 0.625154 0.114317 0.064 Uiso 1 1 calc R . . . .
C85 C 0.8896(4) 0.5687(4) 0.1921(2) 0.0490(13) Uani 1 1 d . . . . .
H85 H 0.876419 0.501635 0.172838 0.059 Uiso 1 1 calc R . . . .
C86 C 0.8927(3) 0.5924(4) 0.2554(2) 0.0396(11) Uani 1 1 d . . . . .
H86 H 0.881222 0.539937 0.277781 0.047 Uiso 1 1 calc R . . . .
C87 C 0.8646(3) 0.6199(3) 0.39030(18) 0.0314(10) Uani 1 1 d . . . . .
C88 C 0.9081(4) 0.5333(3) 0.3909(2) 0.0440(12) Uani 1 1 d . . . . .
H88 H 0.974077 0.532241 0.378032 0.053 Uiso 1 1 calc R . . . .
C89 C 0.8566(4) 0.4488(4) 0.4099(2) 0.0495(13) Uani 1 1 d . . . . .
H89 H 0.888462 0.392731 0.410319 0.059 Uiso 1 1 calc R . . . .
C90 C 0.7598(4) 0.4476(4) 0.4279(2) 0.0486(13) Uani 1 1 d . . . . .
H90 H 0.724889 0.391164 0.440938 0.058 Uiso 1 1 calc R . . . .
C91 C 0.7143(4) 0.5308(4) 0.4266(2) 0.0419(12) Uani 1 1 d . . . . .
H91 H 0.647485 0.530455 0.438095 0.050 Uiso 1 1 calc R . . . .
C92 C 0.7660(3) 0.6139(3) 0.40855(19) 0.0353(10) Uani 1 1 d . . . . .
H92 H 0.733168 0.669438 0.408565 0.042 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
C1 C2 1.375(5) . ?
C1 Os1 2.089(4) . ?
C2 C3 1.415(6) . ?
C2 P3 1.795(4) . ?
C3 C4 1.370(5) . ?
C4 C5 1.422(5) . ?
C4 Os1 2.112(4) . ?
C5 C6 1.369(5) . ?
C6 C7 1.437(5) . ?
C6 C13 1.478(6) . ?
C7 O1 1.342(4) . ?
C7 Os1 2.048(4) . ?
C8 C9 1.405(5) 2_655 ?
C8 C12 1.391(5) . ?
C8 Os1 2.130(4) 2_655 ?
C9 C10 1.361(5) . ?
C9 O1 1.386(4) . ?
C10 C11 1.421(5) . ?
C11 C11 1.425(7) 2_655 ?
C11 C12 1.417(5) . ?
C13 O3 1.303(5) . ?
C13 O2A 1.247(11) . ?
C13 O2B 1.229(12) . ?
C14 O3 1.454(5) . ?
C15 C16 1.382(6) . ?
C15 C20 1.399(6) . ?
C15 P2 1.836(4) . ?
C16 C17 1.384(6) . ?
C17 C18 1.366(7) . ?
C18 C19 1.372(7) . ?
C19 C20 1.389(6) . ?
C21 C22 1.386(6) . ?
C21 C26 1.389(7) . ?
C22 C23 1.399(6) . ?
C22 P2 1.844(4) . ?
C23 C24 1.385(6) . ?
C24 C25 1.368(8) . ?
C25 C26 1.360(8) . ?
C27 C28 1.396(6) . ?
C27 C32 1.377(6) . ?
C27 P2 1.828(4) . ?
C28 C29 1.381(7) . ?
C29 C30 1.341(9) . ?
C30 C31 1.393(9) . ?
C31 C32 1.389(7) . ?
C33 C34 1.382(7) . ?
C33 C38 1.389(6) . ?
C33 P1 1.849(4) . ?
C34 C35 1.374(8) . ?
C35 C36 1.376(9) . ?
C36 C37 1.356(8) . ?
C37 C38 1.378(7) . ?
C39 C40 1.392(6) . ?
C39 C44 1.388(6) . ?
C39 P1 1.837(4) . ?
C40 C41 1.388(6) . ?
C41 C42 1.359(7) . ?
C42 C43 1.375(7) . ?
C43 C44 1.385(6) . ?
C45 C46 1.404(6) . ?
C45 C50 1.384(6) . ?
C45 P1 1.839(4) . ?
C46 C47 1.394(7) . ?
C47 C48 1.358(8) . ?
C48 C49 1.373(7) . ?
C49 C50 1.388(6) . ?
C51 C52 1.396(6) . ?
C51 C56 1.401(6) . ?
C51 P3 1.794(4) . ?
C52 C53 1.394(7) . ?
C53 C54 1.368(7) . ?
C54 C55 1.372(7) . ?
C55 C56 1.374(6) . ?
C57 C58 1.371(7) . ?
C57 C62 1.389(6) . ?
C57 P3 1.793(4) . ?
C58 C59 1.387(7) . ?
C59 C60 1.360(9) . ?
C60 C61 1.369(8) . ?
C61 C62 1.384(7) . ?
C63 C64 1.383(7) . ?
C63 C68 1.392(6) . ?
C63 P3 1.797(4) . ?
C64 C65 1.383(7) . ?
C65 C66 1.363(9) . ?
C66 C67 1.367(9) . ?
C67 C68 1.370(7) . ?
Os1 P1 2.4002(10) . ?
Os1 P2 2.3766(11) . ?
C93 Cl1 1.738(7) . ?
C93 Cl2 1.736(7) . ?
B1 C69 1.654(6) . ?
B1 C75 1.641(7) . ?
B1 C81 1.656(6) . ?
B1 C87 1.656(6) . ?
C69 C70 1.390(6) . ?
C69 C74 1.388(6) . ?
C70 C71 1.378(7) . ?
C71 C72 1.368(7) . ?
C72 C73 1.354(7) . ?
C73 C74 1.386(7) . ?
C75 C76 1.389(6) . ?
C75 C80 1.409(6) . ?
C76 C77 1.394(7) . ?
C77 C78 1.365(7) . ?
C78 C79 1.392(7) . ?
C79 C80 1.392(6) . ?
C81 C82 1.407(6) . ?
C81 C86 1.401(6) . ?
C82 C83 1.403(7) . ?
C83 C84 1.385(7) . ?
C84 C85 1.359(7) . ?
C85 C86 1.385(6) . ?
C87 C88 1.408(6) . ?
C87 C92 1.390(6) . ?
C88 C89 1.398(6) . ?
C89 C90 1.370(7) . ?
C90 C91 1.382(7) . ?
C91 C92 1.375(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Os1 118.8(3) . . ?
C1 C2 C3 114.8(4) . . ?
C1 C2 P3 121.6(3) . . ?
C3 C2 P3 123.5(3) . . ?
C4 C3 C2 112.5(4) . . ?
C3 C4 C5 123.0(4) . . ?
C3 C4 Os1 119.6(3) . . ?
C5 C4 Os1 117.3(3) . . ?
C6 C5 C4 115.7(3) . . ?
C5 C6 C7 111.3(3) . . ?
C5 C6 C13 123.8(4) . . ?
C7 C6 C13 124.9(4) . . ?
C6 C7 Os1 121.4(3) . . ?
O1 C7 C6 116.1(3) . . ?
O1 C7 Os1 122.5(3) . . ?
C9 C8 Os1 114.3(3) 2_655 2_655 ?
C12 C8 C9 116.1(3) . 2_655 ?
C12 C8 Os1 129.6(3) . 2_655 ?
C10 C9 C8 124.9(3) . 2_655 ?
C10 C9 O1 118.2(3) . . ?
O1 C9 C8 116.8(3) . 2_655 ?
C9 C10 C11 119.0(4) . . ?
C10 C11 C11 118.5(4) . 2_655 ?
C12 C11 C10 122.0(3) . . ?
C12 C11 C11 119.4(4) . 2_655 ?
C8 C12 C11 122.0(4) . . ?
O3 C13 C6 111.9(4) . . ?
O2A C13 C6 125.1(6) . . ?
O2A C13 O3 119.9(6) . . ?
O2B C13 C6 122.7(8) . . ?
O2B C13 O3 119.8(6) . . ?
C16 C15 C20 118.1(4) . . ?
C16 C15 P2 122.6(3) . . ?
C20 C15 P2 119.2(3) . . ?
C15 C16 C17 120.5(5) . . ?
C18 C17 C16 121.1(5) . . ?
C17 C18 C19 119.2(5) . . ?
C18 C19 C20 120.5(5) . . ?
C19 C20 C15 120.3(5) . . ?
C22 C21 C26 120.0(5) . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 P2 123.1(4) . . ?
C23 C22 P2 118.7(3) . . ?
C24 C23 C22 121.2(5) . . ?
C25 C24 C23 119.5(5) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C21 121.1(5) . . ?
C28 C27 P2 119.7(4) . . ?
C32 C27 C28 117.8(4) . . ?
C32 C27 P2 122.4(4) . . ?
C29 C28 C27 121.0(5) . . ?
C30 C29 C28 120.8(6) . . ?
C29 C30 C31 119.7(6) . . ?
C32 C31 C30 119.9(6) . . ?
C27 C32 C31 120.7(5) . . ?
C34 C33 C38 118.0(4) . . ?
C34 C33 P1 122.1(3) . . ?
C38 C33 P1 119.9(4) . . ?
C35 C34 C33 120.5(5) . . ?
C34 C35 C36 120.1(6) . . ?
C37 C36 C35 120.7(5) . . ?
C36 C37 C38 119.3(5) . . ?
C37 C38 C33 121.5(5) . . ?
C40 C39 P1 119.0(3) . . ?
C44 C39 C40 117.9(4) . . ?
C44 C39 P1 123.1(3) . . ?
C41 C40 C39 121.1(4) . . ?
C42 C41 C40 119.6(5) . . ?
C41 C42 C43 120.7(4) . . ?
C42 C43 C44 119.9(5) . . ?
C43 C44 C39 120.8(4) . . ?
C46 C45 P1 120.2(4) . . ?
C50 C45 C46 117.8(4) . . ?
C50 C45 P1 122.0(3) . . ?
C47 C46 C45 120.0(5) . . ?
C48 C47 C46 120.9(5) . . ?
C47 C48 C49 120.0(5) . . ?
C48 C49 C50 119.9(5) . . ?
C45 C50 C49 121.4(5) . . ?
C52 C51 C56 117.6(4) . . ?
C52 C51 P3 120.2(3) . . ?
C56 C51 P3 122.2(3) . . ?
C53 C52 C51 119.9(5) . . ?
C54 C53 C52 121.1(5) . . ?
C53 C54 C55 119.6(5) . . ?
C54 C55 C56 120.2(5) . . ?
C55 C56 C51 121.5(4) . . ?
C58 C57 C62 119.9(5) . . ?
C58 C57 P3 120.4(4) . . ?
C62 C57 P3 119.4(4) . . ?
C57 C58 C59 119.2(6) . . ?
C60 C59 C58 120.8(6) . . ?
C59 C60 C61 120.6(5) . . ?
C60 C61 C62 119.3(6) . . ?
C61 C62 C57 120.1(5) . . ?
C64 C63 C68 119.8(4) . . ?
C64 C63 P3 117.8(4) . . ?
C68 C63 P3 122.3(4) . . ?
C65 C64 C63 120.1(6) . . ?
C66 C65 C64 119.4(6) . . ?
C65 C66 C67 120.9(5) . . ?
C66 C67 C68 120.8(6) . . ?
C67 C68 C63 119.1(6) . . ?
C7 O1 C9 112.1(3) . . ?
C13 O3 C14 117.4(4) . . ?
C1 Os1 C4 73.63(15) . . ?
C1 Os1 C8 137.82(15) . 2_655 ?
C1 Os1 P1 91.62(11) . . ?
C1 Os1 P2 93.36(11) . . ?
C4 Os1 C8 148.43(15) . 2_655 ?
C4 Os1 P1 95.27(10) . . ?
C4 Os1 P2 98.30(10) . . ?
C7 Os1 C1 147.80(15) . . ?
C7 Os1 C4 74.18(15) . . ?
C7 Os1 C8 74.31(14) . 2_655 ?
C7 Os1 P1 90.58(11) . . ?
C7 Os1 P2 91.94(11) . . ?
C8 Os1 P1 83.13(10) 2_655 . ?
C8 Os1 P2 84.67(10) 2_655 . ?
P2 Os1 P1 166.37(3) . . ?
C33 P1 Os1 114.70(14) . . ?
C39 P1 C33 102.80(19) . . ?
C39 P1 C45 103.57(19) . . ?
C39 P1 Os1 117.88(13) . . ?
C45 P1 C33 100.9(2) . . ?
C45 P1 Os1 114.84(14) . . ?
C15 P2 C22 103.25(19) . . ?
C15 P2 Os1 120.08(14) . . ?
C22 P2 Os1 112.25(13) . . ?
C27 P2 C15 101.03(19) . . ?
C27 P2 C22 101.1(2) . . ?
C27 P2 Os1 116.64(15) . . ?
C2 P3 C63 109.62(19) . . ?
C51 P3 C2 111.33(19) . . ?
C51 P3 C63 106.5(2) . . ?
C57 P3 C2 111.0(2) . . ?
C57 P3 C51 110.1(2) . . ?
C57 P3 C63 108.0(2) . . ?
Cl2 C93 Cl1 112.4(4) . . ?
C69 B1 C81 108.8(3) . . ?
C69 B1 C87 111.7(4) . . ?
C75 B1 C69 108.4(4) . . ?
C75 B1 C81 112.0(3) . . ?
C75 B1 C87 109.0(3) . . ?
C87 B1 C81 107.0(3) . . ?
C70 C69 B1 122.0(4) . . ?
C74 C69 B1 124.0(4) . . ?
C74 C69 C70 113.9(4) . . ?
C71 C70 C69 122.7(5) . . ?
C72 C71 C70 121.1(5) . . ?
C73 C72 C71 118.4(5) . . ?
C72 C73 C74 120.1(5) . . ?
C73 C74 C69 123.8(5) . . ?
C76 C75 B1 121.8(4) . . ?
C76 C75 C80 115.0(4) . . ?
C80 C75 B1 122.9(4) . . ?
C75 C76 C77 123.0(5) . . ?
C78 C77 C76 120.7(5) . . ?
C77 C78 C79 118.8(5) . . ?
C80 C79 C78 120.1(5) . . ?
C79 C80 C75 122.5(4) . . ?
C82 C81 B1 122.6(4) . . ?
C86 C81 B1 123.5(4) . . ?
C86 C81 C82 113.8(4) . . ?
C83 C82 C81 122.8(5) . . ?
C84 C83 C82 120.0(5) . . ?
C85 C84 C83 118.8(5) . . ?
C84 C85 C86 120.7(5) . . ?
C85 C86 C81 123.8(5) . . ?
C88 C87 B1 122.5(4) . . ?
C92 C87 B1 122.4(4) . . ?
C92 C87 C88 114.9(4) . . ?
C89 C88 C87 122.3(4) . . ?
C90 C89 C88 120.2(5) . . ?
C89 C90 C91 118.9(5) . . ?
C92 C91 C90 120.5(5) . . ?
C91 C92 C87 123.2(4) . . ?

_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_cu_171202a_0m
_database_code_depnum_ccdc_archive 'CCDC 2024859'
loop_
_audit_author_name
_audit_author_address
'Yuxuan Hu'
;Central China Normal University
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2017-12-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C138 H110 O6 Os2 P6, 4(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C142 H118 B2 Cl8 F8 O6 Os2 P6'
_chemical_formula_weight         2943.80
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2128(11)
_cell_length_b                   13.1403(10)
_cell_length_c                   23.3385(19)
_cell_angle_alpha                105.701(4)
_cell_angle_beta                 90.316(4)
_cell_angle_gamma                115.605(4)
_cell_volume                     3219.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.745
_cell_measurement_theta_min      3.816
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    6.460
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1480 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.7417. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3533
_diffrn_reflns_av_unetI/netI     0.1860
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51333
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        56.591
_diffrn_reflns_theta_max         56.591
_diffrn_reflns_theta_min         1.986
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5756
_reflns_number_total             8016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         2.603
_refine_diff_density_min         -6.419
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.090
_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)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.1140
_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 F(H,H) groups
2. Restrained distances
 C71A-Cl4A
 1.73 with sigma of 0.02
 Cl4B-C71B
 1.73 with sigma of 0.02
 Cl3A-Cl4A
 2.9 with sigma of 0.02
 C71A-Cl3A
 1.73 with sigma of 0.02
 Cl3B-Cl4B
 2.9 with sigma of 0.02
 Cl3B-C71B
 1.73 with sigma of 0.02
 F1B-F4B
 2.3 with sigma of 0.02
 F1B-F2A
 2.3 with sigma of 0.02
 F2A-F3B
 2.3 with sigma of 0.02
 F3B-F4B
 2.3 with sigma of 0.02
 F3B-F1B
 2.3 with sigma of 0.02
 F2A-F4B
 2.3 with sigma of 0.02
 F3A-F4A
 2.3 with sigma of 0.02
 F2A-F3A
 2.3 with sigma of 0.02
 F2A-F4A
 2.3 with sigma of 0.02
 F3A-F1A
 2.3 with sigma of 0.02
 F4A-F1A
 2.3 with sigma of 0.02
 F2A-F1A
 2.3 with sigma of 0.02
 B1-F4B
 1.39 with sigma of 0.02
 H0-Os1
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71B) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(Cl4B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1B) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F4B)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F2B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3A) = Uanis(Cl3B)
4. Others
 Sof(C71B)=Sof(H71A)=Sof(H71B)=Sof(Cl3B)=Sof(Cl4B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=
 Sof(F4B)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=Sof(F1A)=Sof(C71A)=Sof(H7AA)=
 Sof(H7AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C71B(H71A,H71B), C70(H70A,H70B), C71A(H7AA,H7AB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65),
  C66(H66), C67(H67), C68(H68), C69(H69)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.5748(6) 0.3752(6) 0.7622(3) 0.0196(15) Uani 1 1 d . . . . .
C2 C 0.6116(6) 0.4821(6) 0.8065(3) 0.0193(15) Uani 1 1 d . . . . .
C3 C 0.6788(6) 0.5847(6) 0.7874(3) 0.0206(16) Uani 1 1 d . . . . .
H3 H 0.709300 0.663808 0.812884 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6936(6) 0.5554(6) 0.7289(3) 0.0186(15) Uani 1 1 d . . . . .
C5 C 0.7626(6) 0.6436(6) 0.7016(3) 0.0230(17) Uani 1 1 d . . . . .
H5 H 0.795508 0.725772 0.722532 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7787(6) 0.6029(6) 0.6436(3) 0.0173(15) Uani 1 1 d . . . . .
C7 C 0.7208(6) 0.4766(6) 0.6235(3) 0.0219(16) Uani 1 1 d . . . . .
C8 C 0.6117(6) 0.2536(6) 0.5906(3) 0.0219(16) Uani 1 1 d . . . . .
C9 C 0.6786(7) 0.3059(6) 0.5511(3) 0.0228(17) Uani 1 1 d . . . . .
C10 C 0.6894(7) 0.2443(6) 0.4944(3) 0.0235(17) Uani 1 1 d . . . . .
H10 H 0.743468 0.283897 0.469866 0.028 Uiso 1 1 calc R . . . .
C11 C 0.6183(7) 0.1237(6) 0.4753(3) 0.0268(17) Uani 1 1 d . . . . .
H11 H 0.622248 0.079539 0.436416 0.032 Uiso 1 1 calc R . . . .
C12 C 0.5417(7) 0.0648(6) 0.5110(3) 0.0228(17) Uani 1 1 d . . . . .
C13 C 0.5448(6) 0.1316(6) 0.5698(3) 0.0214(16) Uani 1 1 d . . . . .
H13 H 0.499123 0.091420 0.596445 0.026 Uiso 1 1 calc R . . . .
C14 C 0.8435(7) 0.6791(6) 0.6071(3) 0.0268(18) Uani 1 1 d . . . . .
C15 C 0.9922(8) 0.8694(7) 0.6104(4) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.933939 0.877116 0.584879 0.064 Uiso 1 1 calc GR . . . .
H15B H 1.043463 0.841166 0.585322 0.064 Uiso 1 1 calc GR . . . .
H15C H 1.044234 0.946687 0.639498 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.9072(7) 0.3711(6) 0.6579(3) 0.0215(16) Uani 1 1 d . . . . .
C17 C 1.0105(7) 0.4807(6) 0.6704(3) 0.0290(18) Uani 1 1 d . . . . .
H17 H 1.024124 0.540512 0.707143 0.035 Uiso 1 1 calc R . . . .
C18 C 1.0934(7) 0.5029(7) 0.6296(4) 0.036(2) Uani 1 1 d . . . . .
H18 H 1.163287 0.577869 0.638861 0.043 Uiso 1 1 calc R . . . .
C19 C 1.0763(8) 0.4189(8) 0.5763(4) 0.038(2) Uani 1 1 d . . . . .
H19 H 1.132813 0.435389 0.548304 0.045 Uiso 1 1 calc R . . . .
C20 C 0.9761(7) 0.3102(7) 0.5638(3) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.964814 0.250577 0.527349 0.041 Uiso 1 1 calc R . . . .
C21 C 0.8914(7) 0.2857(7) 0.6032(3) 0.0303(19) Uani 1 1 d . . . . .
H21 H 0.821811 0.210351 0.593213 0.036 Uiso 1 1 calc R . . . .
C22 C 0.7459(7) 0.1914(6) 0.7072(3) 0.0225(16) Uani 1 1 d . . . . .
C23 C 0.8352(7) 0.1503(6) 0.7012(3) 0.0295(19) Uani 1 1 d . . . . .
H23 H 0.911597 0.194921 0.689731 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8124(7) 0.0448(6) 0.7121(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.874039 0.018630 0.708942 0.041 Uiso 1 1 calc R . . . .
C25 C 0.7009(8) -0.0224(7) 0.7275(4) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.685766 -0.094387 0.735186 0.052 Uiso 1 1 calc R . . . .
C26 C 0.6122(8) 0.0158(6) 0.7316(4) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.534833 -0.031303 0.741505 0.049 Uiso 1 1 calc R . . . .
C27 C 0.6327(7) 0.1218(6) 0.7217(3) 0.0294(18) Uani 1 1 d . . . . .
H27 H 0.569980 0.146740 0.724841 0.035 Uiso 1 1 calc R . . . .
C28 C 0.8695(6) 0.4285(6) 0.7830(3) 0.0218(16) Uani 1 1 d . . . . .
C29 C 0.8776(7) 0.3738(7) 0.8241(3) 0.0276(18) Uani 1 1 d . . . . .
H29 H 0.839940 0.289808 0.812998 0.033 Uiso 1 1 calc R . . . .
C30 C 0.9409(7) 0.4405(7) 0.8823(3) 0.033(2) Uani 1 1 d . . . . .
H30 H 0.946349 0.402284 0.910622 0.040 Uiso 1 1 calc R . . . .
C31 C 0.9955(7) 0.5632(8) 0.8978(3) 0.036(2) Uani 1 1 d . . . . .
H31 H 1.039041 0.609243 0.937038 0.043 Uiso 1 1 calc R . . . .
C32 C 0.9870(7) 0.6180(7) 0.8573(3) 0.0291(19) Uani 1 1 d . . . . .
H32 H 1.024846 0.701978 0.868152 0.035 Uiso 1 1 calc R . . . .
C33 C 0.9239(7) 0.5517(6) 0.8006(3) 0.0259(17) Uani 1 1 d . . . . .
H33 H 0.917085 0.590702 0.772940 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3123(6) 0.3105(6) 0.6934(3) 0.0209(16) Uani 1 1 d . . . . .
C35 C 0.2979(7) 0.2195(6) 0.7163(3) 0.0265(17) Uani 1 1 d . . . . .
H35 H 0.350196 0.182656 0.706731 0.032 Uiso 1 1 calc R . . . .
C36 C 0.2097(7) 0.1804(7) 0.7527(3) 0.0320(19) Uani 1 1 d . . . . .
H36 H 0.201148 0.116895 0.767303 0.038 Uiso 1 1 calc R . . . .
C37 C 0.1335(7) 0.2345(7) 0.7677(3) 0.0316(19) Uani 1 1 d . . . . .
H37 H 0.074728 0.210492 0.793866 0.038 Uiso 1 1 calc R . . . .
C38 C 0.1443(7) 0.3239(7) 0.7440(3) 0.0310(19) Uani 1 1 d . . . . .
H38 H 0.092007 0.360632 0.753810 0.037 Uiso 1 1 calc R . . . .
C39 C 0.2310(6) 0.3605(6) 0.7060(3) 0.0229(16) Uani 1 1 d . . . . .
H39 H 0.235047 0.419399 0.688688 0.028 Uiso 1 1 calc R . . . .
C40 C 0.4258(6) 0.4900(6) 0.6365(3) 0.0234(17) Uani 1 1 d . . . . .
C41 C 0.4590(7) 0.5862(6) 0.6890(3) 0.0255(17) Uani 1 1 d . . . . .
H41 H 0.483595 0.580657 0.726226 0.031 Uiso 1 1 calc R . . . .
C42 C 0.4559(7) 0.6889(6) 0.6866(4) 0.0318(19) Uani 1 1 d . . . . .
H42 H 0.475943 0.752583 0.722430 0.038 Uiso 1 1 calc R . . . .
C43 C 0.4243(7) 0.6994(7) 0.6331(4) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.424121 0.770850 0.631675 0.041 Uiso 1 1 calc R . . . .
C44 C 0.3928(7) 0.6068(7) 0.5814(4) 0.0324(19) Uani 1 1 d . . . . .
H44 H 0.372400 0.615173 0.544215 0.039 Uiso 1 1 calc R . . . .
C45 C 0.3904(7) 0.5023(6) 0.5828(3) 0.0261(17) Uani 1 1 d . . . . .
H45 H 0.364310 0.437686 0.546963 0.031 Uiso 1 1 calc R . . . .
C46 C 0.3479(6) 0.2429(6) 0.5713(3) 0.0217(16) Uani 1 1 d . . . . .
C47 C 0.3999(7) 0.2559(6) 0.5195(3) 0.0257(18) Uani 1 1 d . . . . .
H47 H 0.473498 0.324779 0.521601 0.031 Uiso 1 1 calc R . . . .
C48 C 0.3453(7) 0.1687(7) 0.4645(3) 0.0289(18) Uani 1 1 d . . . . .
H48 H 0.380795 0.179531 0.429169 0.035 Uiso 1 1 calc R . . . .
C49 C 0.2411(8) 0.0678(7) 0.4611(4) 0.039(2) Uani 1 1 d . . . . .
H49 H 0.205401 0.007342 0.423714 0.047 Uiso 1 1 calc R . . . .
C50 C 0.1881(8) 0.0545(7) 0.5123(3) 0.037(2) Uani 1 1 d . . . . .
H50 H 0.115050 -0.015007 0.510118 0.044 Uiso 1 1 calc R . . . .
C51 C 0.2412(7) 0.1425(6) 0.5674(3) 0.0291(18) Uani 1 1 d . . . . .
H51 H 0.203562 0.133108 0.602324 0.035 Uiso 1 1 calc R . . . .
C52 C 0.4855(7) 0.5717(6) 0.8947(3) 0.0261(17) Uani 1 1 d . . . . .
C53 C 0.5058(7) 0.6617(6) 0.9482(3) 0.0282(18) Uani 1 1 d . . . . .
H53 H 0.569361 0.682869 0.979256 0.034 Uiso 1 1 calc R . . . .
C54 C 0.4329(9) 0.7198(7) 0.9557(4) 0.039(2) Uani 1 1 d . . . . .
H54 H 0.446988 0.781250 0.991824 0.047 Uiso 1 1 calc R . . . .
C55 C 0.3396(9) 0.6889(7) 0.9108(4) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.290551 0.729590 0.915936 0.050 Uiso 1 1 calc R . . . .
C56 C 0.3180(7) 0.5983(7) 0.8583(4) 0.035(2) Uani 1 1 d . . . . .
H56 H 0.252503 0.575337 0.827912 0.043 Uiso 1 1 calc R . . . .
C57 C 0.3917(7) 0.5413(7) 0.8500(4) 0.0307(19) Uani 1 1 d . . . . .
H57 H 0.377938 0.480810 0.813527 0.037 Uiso 1 1 calc R . . . .
C58 C 0.7093(7) 0.5739(6) 0.9385(3) 0.0243(17) Uani 1 1 d . . . . .
C59 C 0.7891(7) 0.6890(7) 0.9426(3) 0.0302(19) Uani 1 1 d . . . . .
H59 H 0.777634 0.724143 0.913895 0.036 Uiso 1 1 calc R . . . .
C60 C 0.8876(8) 0.7542(7) 0.9896(4) 0.038(2) Uani 1 1 d . . . . .
H60 H 0.942514 0.834185 0.993470 0.046 Uiso 1 1 calc R . . . .
C61 C 0.9039(8) 0.7011(8) 1.0302(3) 0.041(2) Uani 1 1 d . . . . .
H61 H 0.970386 0.745270 1.062046 0.049 Uiso 1 1 calc R . . . .
C62 C 0.8258(8) 0.5857(7) 1.0253(3) 0.035(2) Uani 1 1 d . . . . .
H62 H 0.838219 0.549995 1.053431 0.042 Uiso 1 1 calc R . . . .
C63 C 0.7287(7) 0.5216(7) 0.9790(3) 0.0306(19) Uani 1 1 d . . . . .
H63 H 0.674995 0.441209 0.975031 0.037 Uiso 1 1 calc R . . . .
C64 C 0.4900(7) 0.3448(6) 0.8860(3) 0.0253(17) Uani 1 1 d . . . . .
C65 C 0.5447(8) 0.2675(7) 0.8751(3) 0.0330(19) Uani 1 1 d . . . . .
H65 H 0.627874 0.294192 0.868460 0.040 Uiso 1 1 calc R . . . .
C66 C 0.4737(9) 0.1521(7) 0.8744(4) 0.042(2) Uani 1 1 d . . . . .
H66 H 0.508942 0.098726 0.866441 0.051 Uiso 1 1 calc R . . . .
C67 C 0.3556(8) 0.1124(7) 0.8845(4) 0.039(2) Uani 1 1 d . . . . .
H67 H 0.309359 0.032241 0.883679 0.047 Uiso 1 1 calc R . . . .
C68 C 0.3022(8) 0.1876(6) 0.8961(3) 0.034(2) Uani 1 1 d . . . . .
H68 H 0.219356 0.159904 0.903448 0.041 Uiso 1 1 calc R . . . .
C69 C 0.3699(7) 0.3037(6) 0.8970(3) 0.0266(17) Uani 1 1 d . U . . .
H69 H 0.333367 0.355985 0.905282 0.032 Uiso 1 1 calc R . . . .
O1 O 0.7398(4) 0.4286(4) 0.56821(19) 0.0209(11) Uani 1 1 d . . . . .
O2 O 0.8278(5) 0.6523(4) 0.5532(2) 0.0393(15) Uani 1 1 d . . . . .
O3 O 0.9264(5) 0.7869(4) 0.6417(2) 0.0332(13) Uani 1 1 d . . . . .
Os1 Os 0.62221(3) 0.37517(2) 0.67604(2) 0.01696(12) Uani 1 1 d D . . . .
P1 P 0.78678(16) 0.34262(14) 0.70577(8) 0.0195(4) Uani 1 1 d . . . . .
P2 P 0.42717(16) 0.35668(14) 0.64380(8) 0.0193(4) Uani 1 1 d . . . . .
P3 P 0.57614(17) 0.49270(15) 0.88115(8) 0.0214(4) Uani 1 1 d . . . . .
Cl3A Cl 0.750(5) 1.1646(14) 0.9384(14) 0.105(3) Uani 0.585(6) 1 d D . P A 1
C71B C 0.727(3) 1.031(2) 0.9317(11) 0.090(11) Uani 0.415(6) 1 d D U P A 2
H71A H 0.637998 0.979723 0.919544 0.107 Uiso 0.415(6) 1 calc R . P A 2
H71B H 0.770240 1.002040 0.900577 0.107 Uiso 0.415(6) 1 calc R . P A 2
Cl3B Cl 0.759(7) 1.176(2) 0.935(2) 0.105(3) Uani 0.415(6) 1 d D . P A 2
Cl4B Cl 0.7703(11) 1.0210(11) 0.9983(5) 0.129(4) Uani 0.415(6) 1 d D U P A 2
C70 C 0.1727(10) -0.1646(9) 0.7359(5) 0.060(3) Uani 1 1 d . . . . .
H70A H 0.100889 -0.233586 0.709225 0.072 Uiso 1 1 calc R . . . .
H70B H 0.142719 -0.112934 0.763000 0.072 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2715(2) -0.0862(2) 0.69229(13) 0.0622(7) Uani 1 1 d . . . . .
Cl2 Cl 0.2472(2) -0.2140(2) 0.77911(11) 0.0533(6) Uani 1 1 d . . . . .
Cl4A Cl 0.5904(4) 0.9154(4) 0.8742(3) 0.0787(18) Uani 0.585(6) 1 d D . P A 1
B1 B 0.9639(10) 0.9403(9) 0.8472(5) 0.049(3) Uani 1 1 d D . . . .
F1B F 1.013(3) 1.038(2) 0.8345(11) 0.145(11) Uani 0.415(6) 1 d D U P A 2
F2B F 0.841(2) 0.878(2) 0.8311(12) 0.058(6) Uani 0.415(6) 1 d . U P A 2
F3B F 1.008(3) 0.861(2) 0.8309(11) 0.161(13) Uani 0.415(6) 1 d D U P A 2
H1 H 0.534(19) 0.289(18) 0.771(9) 0.241 Uiso 1 1 d R . . . .
H0 H 0.532(14) 0.256(7) 0.679(9) 0.241 Uiso 1 1 d DR . . . .
F4B F 0.9674(19) 0.9650(18) 0.9127(6) 0.109(7) Uani 0.415(6) 1 d D U P A 2
F3A F 1.0564(10) 0.9179(8) 0.8637(6) 0.081(4) Uani 0.585(6) 1 d D U P A 1
F4A F 0.9893(8) 1.0571(7) 0.8710(5) 0.055(3) Uani 0.585(6) 1 d D U P A 1
F2A F 0.8528(15) 0.8622(15) 0.8485(9) 0.083(7) Uani 0.585(6) 1 d D U P A 1
F1A F 0.9791(10) 0.9372(9) 0.7813(4) 0.068(3) Uani 0.585(6) 1 d D . P A 1
C71A C 0.7375(17) 1.0295(19) 0.8949(13) 0.099(8) Uani 0.585(6) 1 d D U P A 1
H7AA H 0.774313 1.040074 0.857973 0.119 Uiso 0.585(6) 1 calc R . P A 1
H7AB H 0.786606 1.005765 0.917442 0.119 Uiso 0.585(6) 1 calc R . 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
C1 C2 1.381(10) . ?
C1 Os1 2.095(7) . ?
C2 C3 1.437(10) . ?
C2 P3 1.780(7) . ?
C3 C4 1.349(10) . ?
C4 C5 1.422(10) . ?
C4 Os1 2.124(6) . ?
C5 C6 1.365(10) . ?
C6 C7 1.427(10) . ?
C6 C14 1.461(11) . ?
C7 O1 1.344(8) . ?
C7 Os1 2.060(8) . ?
C8 C9 1.362(11) . ?
C8 C13 1.384(10) . ?
C8 Os1 2.154(7) . ?
C9 C10 1.393(10) . ?
C9 O1 1.387(8) . ?
C10 C11 1.374(10) . ?
C11 C12 1.378(11) . ?
C12 C12 1.490(14) 2_656 ?
C12 C13 1.407(10) . ?
C14 O2 1.202(9) . ?
C14 O3 1.347(9) . ?
C15 O3 1.427(10) . ?
C16 C17 1.395(11) . ?
C16 C21 1.400(10) . ?
C16 P1 1.822(8) . ?
C17 C18 1.386(12) . ?
C18 C19 1.365(11) . ?
C19 C20 1.372(12) . ?
C20 C21 1.379(11) . ?
C22 C23 1.404(11) . ?
C22 C27 1.394(11) . ?
C22 P1 1.837(7) . ?
C23 C24 1.385(11) . ?
C24 C25 1.378(13) . ?
C25 C26 1.372(12) . ?
C26 C27 1.389(11) . ?
C28 C29 1.371(11) . ?
C28 C33 1.392(10) . ?
C28 P1 1.854(7) . ?
C29 C30 1.404(10) . ?
C30 C31 1.387(12) . ?
C31 C32 1.364(12) . ?
C32 C33 1.373(10) . ?
C34 C35 1.383(10) . ?
C34 C39 1.402(10) . ?
C34 P2 1.827(7) . ?
C35 C36 1.383(11) . ?
C36 C37 1.391(11) . ?
C37 C38 1.385(12) . ?
C38 C39 1.392(11) . ?
C40 C41 1.406(10) . ?
C40 C45 1.395(11) . ?
C40 P2 1.812(7) . ?
C41 C42 1.381(11) . ?
C42 C43 1.363(12) . ?
C43 C44 1.371(11) . ?
C44 C45 1.369(11) . ?
C46 C47 1.384(11) . ?
C46 C51 1.376(11) . ?
C46 P2 1.844(7) . ?
C47 C48 1.393(10) . ?
C48 C49 1.367(13) . ?
C49 C50 1.380(12) . ?
C50 C51 1.396(10) . ?
C52 C53 1.401(10) . ?
C52 C57 1.387(11) . ?
C52 P3 1.795(8) . ?
C53 C54 1.388(11) . ?
C54 C55 1.384(13) . ?
C55 C56 1.387(11) . ?
C56 C57 1.384(11) . ?
C58 C59 1.376(11) . ?
C58 C63 1.384(12) . ?
C58 P3 1.810(7) . ?
C59 C60 1.404(11) . ?
C60 C61 1.376(13) . ?
C61 C62 1.371(13) . ?
C62 C63 1.382(11) . ?
C64 C65 1.410(11) . ?
C64 C69 1.380(11) . ?
C64 P3 1.803(7) . ?
C65 C66 1.379(12) . ?
C66 C67 1.353(13) . ?
C67 C68 1.375(12) . ?
C68 C69 1.380(11) . ?
Os1 P1 2.3648(17) . ?
Os1 P2 2.3833(18) . ?
Cl3A C71A 1.73(2) . ?
C71B Cl3B 1.754(18) . ?
C71B Cl4B 1.697(18) . ?
C70 Cl1 1.749(11) . ?
C70 Cl2 1.767(11) . ?
Cl4A C71A 1.726(17) . ?
B1 F1B 1.28(2) . ?
B1 F2B 1.35(3) . ?
B1 F3B 1.34(2) . ?
B1 F4B 1.472(15) . ?
B1 F3A 1.363(16) . ?
B1 F4A 1.374(14) . ?
B1 F2A 1.307(19) . ?
B1 F1A 1.541(15) . ?

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
C2 C1 Os1 119.1(5) . . ?
C1 C2 C3 114.6(6) . . ?
C1 C2 P3 123.0(6) . . ?
C3 C2 P3 122.4(5) . . ?
C4 C3 C2 112.1(6) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 Os1 120.9(5) . . ?
C5 C4 Os1 117.9(5) . . ?
C6 C5 C4 115.8(6) . . ?
C5 C6 C7 110.5(6) . . ?
C5 C6 C14 124.2(6) . . ?
C7 C6 C14 125.3(6) . . ?
C6 C7 Os1 123.0(5) . . ?
O1 C7 C6 114.6(6) . . ?
O1 C7 Os1 122.4(5) . . ?
C9 C8 C13 116.0(6) . . ?
C9 C8 Os1 114.5(5) . . ?
C13 C8 Os1 129.5(6) . . ?
C8 C9 C10 124.3(6) . . ?
C8 C9 O1 118.1(6) . . ?
O1 C9 C10 117.6(6) . . ?
C11 C10 C9 117.1(7) . . ?
C10 C11 C12 122.0(6) . . ?
C11 C12 C12 122.2(8) . 2_656 ?
C11 C12 C13 117.4(6) . . ?
C13 C12 C12 120.4(9) . 2_656 ?
C8 C13 C12 122.7(7) . . ?
O2 C14 C6 126.1(7) . . ?
O2 C14 O3 122.5(7) . . ?
O3 C14 C6 111.4(6) . . ?
C17 C16 C21 117.6(7) . . ?
C17 C16 P1 122.4(6) . . ?
C21 C16 P1 119.7(6) . . ?
C18 C17 C16 120.6(7) . . ?
C19 C18 C17 121.2(7) . . ?
C18 C19 C20 118.9(8) . . ?
C19 C20 C21 121.3(7) . . ?
C20 C21 C16 120.5(7) . . ?
C23 C22 P1 119.6(6) . . ?
C27 C22 C23 118.7(7) . . ?
C27 C22 P1 121.2(6) . . ?
C24 C23 C22 120.3(8) . . ?
C25 C24 C23 120.6(8) . . ?
C26 C25 C24 119.3(8) . . ?
C25 C26 C27 121.6(8) . . ?
C26 C27 C22 119.5(7) . . ?
C29 C28 C33 118.5(6) . . ?
C29 C28 P1 121.7(5) . . ?
C33 C28 P1 119.9(6) . . ?
C28 C29 C30 120.8(7) . . ?
C31 C30 C29 119.0(8) . . ?
C32 C31 C30 120.4(7) . . ?
C31 C32 C33 120.0(7) . . ?
C32 C33 C28 121.3(8) . . ?
C35 C34 C39 118.1(7) . . ?
C35 C34 P2 120.6(6) . . ?
C39 C34 P2 121.2(5) . . ?
C36 C35 C34 122.0(7) . . ?
C35 C36 C37 119.6(7) . . ?
C38 C37 C36 119.3(7) . . ?
C37 C38 C39 120.8(7) . . ?
C38 C39 C34 120.1(7) . . ?
C41 C40 P2 117.6(6) . . ?
C45 C40 C41 117.8(7) . . ?
C45 C40 P2 124.6(6) . . ?
C42 C41 C40 120.3(7) . . ?
C43 C42 C41 120.5(7) . . ?
C42 C43 C44 120.0(8) . . ?
C45 C44 C43 120.8(8) . . ?
C44 C45 C40 120.6(7) . . ?
C47 C46 P2 119.2(6) . . ?
C51 C46 C47 118.8(7) . . ?
C51 C46 P2 121.9(6) . . ?
C46 C47 C48 120.6(7) . . ?
C49 C48 C47 120.4(8) . . ?
C48 C49 C50 119.4(7) . . ?
C49 C50 C51 120.4(7) . . ?
C46 C51 C50 120.4(8) . . ?
C53 C52 P3 122.7(6) . . ?
C57 C52 C53 119.4(8) . . ?
C57 C52 P3 118.0(6) . . ?
C54 C53 C52 119.7(7) . . ?
C55 C54 C53 120.4(7) . . ?
C54 C55 C56 119.8(8) . . ?
C57 C56 C55 120.1(8) . . ?
C56 C57 C52 120.5(7) . . ?
C59 C58 C63 120.2(7) . . ?
C59 C58 P3 119.7(6) . . ?
C63 C58 P3 120.1(6) . . ?
C58 C59 C60 119.4(8) . . ?
C61 C60 C59 119.5(8) . . ?
C62 C61 C60 121.1(7) . . ?
C61 C62 C63 119.4(8) . . ?
C62 C63 C58 120.4(7) . . ?
C65 C64 P3 119.1(6) . . ?
C69 C64 C65 119.4(7) . . ?
C69 C64 P3 121.4(6) . . ?
C66 C65 C64 118.0(8) . . ?
C67 C66 C65 122.1(8) . . ?
C66 C67 C68 120.2(8) . . ?
C67 C68 C69 119.5(8) . . ?
C68 C69 C64 120.8(7) . . ?
C7 O1 C9 111.4(5) . . ?
C14 O3 C15 115.8(6) . . ?
C1 Os1 C4 73.3(3) . . ?
C1 Os1 C8 140.3(3) . . ?
C1 Os1 P1 86.10(19) . . ?
C1 Os1 P2 90.44(19) . . ?
C4 Os1 C8 146.2(3) . . ?
C4 Os1 P1 97.06(19) . . ?
C4 Os1 P2 95.32(19) . . ?
C7 Os1 C1 145.8(3) . . ?
C7 Os1 C4 72.8(3) . . ?
C7 Os1 C8 73.4(3) . . ?
C7 Os1 P1 93.8(2) . . ?
C7 Os1 P2 96.90(19) . . ?
C8 Os1 P1 84.40(19) . . ?
C8 Os1 P2 89.41(19) . . ?
P1 Os1 P2 165.60(6) . . ?
C16 P1 C22 103.5(3) . . ?
C16 P1 C28 104.3(3) . . ?
C16 P1 Os1 114.3(2) . . ?
C22 P1 C28 100.4(3) . . ?
C22 P1 Os1 115.6(2) . . ?
C28 P1 Os1 116.8(2) . . ?
C34 P2 C46 101.5(3) . . ?
C34 P2 Os1 114.6(2) . . ?
C40 P2 C34 103.2(3) . . ?
C40 P2 C46 104.9(3) . . ?
C40 P2 Os1 115.9(2) . . ?
C46 P2 Os1 115.1(2) . . ?
C2 P3 C52 107.2(3) . . ?
C2 P3 C58 114.0(3) . . ?
C2 P3 C64 108.2(3) . . ?
C52 P3 C58 107.0(3) . . ?
C52 P3 C64 110.6(4) . . ?
C64 P3 C58 109.8(3) . . ?
Cl4B C71B Cl3B 112.9(16) . . ?
Cl1 C70 Cl2 111.4(6) . . ?
F1B B1 F2B 115.1(19) . . ?
F1B B1 F3B 121.0(18) . . ?
F1B B1 F4B 109.6(14) . . ?
F2B B1 F4B 98.4(16) . . ?
F3B B1 F2B 106(2) . . ?
F3B B1 F4B 104.4(15) . . ?
F3A B1 F4A 112.6(10) . . ?
F3A B1 F1A 102.0(10) . . ?
F4A B1 F1A 98.9(10) . . ?
F2A B1 F3A 115.9(13) . . ?
F2A B1 F4A 116.3(13) . . ?
F2A B1 F1A 108.4(12) . . ?
Cl4A C71A Cl3A 115.8(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_cu_171202a_0m       
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This crystal is too small to get good diffraction data.
;
_vrf_THETM01_cu_171202a_0m       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This crystal is too small to get high theta value.
;
_vrf_PLAT029_cu_171202a_0m       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.935 Why?
RESPONSE: This crystal is too small to get high theta value.
;
# end Validation Reply Form
