# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2005479'
loop_
_audit_author_name
_audit_author_address
'Fanping Huang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H51 Cl O1.3 Os P3, Cl, H2 O, 2(C H Cl3)'
_chemical_formula_sum            'C64 H55 Cl8 O2.30 Os P3'
_chemical_formula_weight         1427.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.5033(6)
_cell_length_b                   14.0801(5)
_cell_length_c                   18.7137(8)
_cell_angle_alpha                80.333(3)
_cell_angle_beta                 80.005(4)
_cell_angle_gamma                72.223(4)
_cell_volume                     3066.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7920
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9719
_cell_measurement_theta_min      2.8064
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1429
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.1194
_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       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25229
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)'
_diffrn_measurement_method       ?
_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                7690
_reflns_number_total             10777
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         10777
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0434
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl5S-C2SB \\sim Cl5-C2SA
 with sigma of 0.02
 Cl6S-C2SB \\sim Cl4-C2SA
 with sigma of 0.02
 Cl4S-C2SB \\sim Cl3-C2SA
 with sigma of 0.02
 Cl5S-Cl6S \\sim Cl5-Cl4
 with sigma of 0.04
 Cl5S-Cl4S \\sim Cl5-Cl3
 with sigma of 0.04
 Cl6S-Cl4S \\sim Cl4-Cl3
 with sigma of 0.04
3. Others
 Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(C2SA)=Sof(H2SA)=1-FVAR(1)
 Sof(Cl5S)=Sof(Cl4S)=Sof(Cl6S)=Sof(C2SB)=Sof(H2SB)=FVAR(1)
 Fixed Sof: O2(0.3)
4.a Free rotating group:
 O1W(H1Wa,H1Wb)
4.b Ternary CH refined with riding coordinates:
 C1S(H1S), C2SB(H2SB), C2SA(H2SA)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1a), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), 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)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.85962(2) 0.55650(2) 0.20128(2) 0.01825(5) Uani 1 1 d . . . . .
Cl1 Cl 0.89576(9) 0.60781(7) 0.07048(6) 0.0276(3) Uani 1 1 d . . . . .
P1 P 1.02087(10) 0.60590(8) 0.21677(7) 0.0251(3) Uani 1 1 d . . . . .
P2 P 0.70001(10) 0.51147(8) 0.17912(7) 0.0234(3) Uani 1 1 d . . . . .
P3 P 1.05685(9) 0.21752(7) 0.26095(7) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.6308(3) 0.6760(2) 0.4537(2) 0.0660(13) Uani 1 1 d . . . . .
H1 H 0.5845 0.7194 0.4783 0.099 Uiso 1 1 calc GR . . . .
C1 C 0.9566(3) 0.4123(3) 0.1945(3) 0.0209(11) Uani 1 1 d . . . . .
H1A H 0.9908 0.3911 0.1482 0.025 Uiso 1 1 calc R . . . .
C2 C 0.9726(3) 0.3458(2) 0.2567(2) 0.0180(10) Uani 1 1 d . . . . .
C3 C 0.9168(3) 0.3885(3) 0.3219(2) 0.0224(11) Uani 1 1 d . . . . .
H3 H 0.9224 0.3529 0.3696 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8542(3) 0.4867(3) 0.3080(2) 0.0212(11) Uani 1 1 d . . . . .
C5 C 0.7854(3) 0.5422(3) 0.3640(3) 0.0263(12) Uani 1 1 d . . . . .
H5 H 0.7793 0.5158 0.4142 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7289(4) 0.6376(3) 0.3383(3) 0.0301(13) Uani 1 1 d . . . . .
C7 C 0.7647(4) 0.6480(3) 0.2615(3) 0.0285(12) Uani 1 1 d . . . . .
O2 O 0.7382(7) 0.7277(6) 0.2234(5) 0.024(3) Uani 0.3 1 d . . P A 1
C8 C 0.6444(4) 0.7175(3) 0.3796(3) 0.0434(15) Uani 1 1 d . . . . .
H8A H 0.6723 0.7772 0.3750 0.052 Uiso 1 1 calc R . . . .
H8B H 0.5711 0.7384 0.3598 0.052 Uiso 1 1 calc R . . . .
C9 C 1.0206(4) 0.6219(3) 0.3108(3) 0.0294(12) Uani 1 1 d . . . . .
C10 C 1.0735(4) 0.5461(4) 0.3613(3) 0.0419(14) Uani 1 1 d . . . . .
H10 H 1.1165 0.4828 0.3461 0.050 Uiso 1 1 calc R . . . .
C11 C 1.0648(5) 0.5610(4) 0.4341(3) 0.0577(17) Uani 1 1 d . . . . .
H11 H 1.1050 0.5099 0.4677 0.069 Uiso 1 1 calc R . . . .
C12 C 0.9970(6) 0.6511(5) 0.4566(3) 0.073(2) Uani 1 1 d . . . . .
H12 H 0.9903 0.6621 0.5062 0.088 Uiso 1 1 calc R . . . .
C13 C 0.9395(5) 0.7245(4) 0.4084(3) 0.0552(18) Uani 1 1 d . . . . .
H13 H 0.8906 0.7851 0.4249 0.066 Uiso 1 1 calc R . . . .
C14 C 0.9520(4) 0.7115(3) 0.3355(3) 0.0439(15) Uani 1 1 d . . . . .
H14 H 0.9134 0.7640 0.3020 0.053 Uiso 1 1 calc R . . . .
C15 C 1.0306(4) 0.7296(3) 0.1696(2) 0.0268(12) Uani 1 1 d . . . . .
C16 C 1.1323(4) 0.7539(3) 0.1634(3) 0.0403(14) Uani 1 1 d . . . . .
H16 H 1.1967 0.7059 0.1813 0.048 Uiso 1 1 calc R . . . .
C17 C 1.1389(5) 0.8483(3) 0.1312(3) 0.0543(18) Uani 1 1 d . . . . .
H17 H 1.2084 0.8644 0.1270 0.065 Uiso 1 1 calc R . . . .
C18 C 1.0464(6) 0.9191(4) 0.1052(3) 0.0583(19) Uani 1 1 d . . . . .
H18 H 1.0510 0.9840 0.0836 0.070 Uiso 1 1 calc R . . . .
C19 C 0.9479(5) 0.8938(3) 0.1112(3) 0.0556(17) Uani 1 1 d . . . . .
H19 H 0.8835 0.9420 0.0935 0.067 Uiso 1 1 calc R . . . .
C20 C 0.9396(4) 0.7993(3) 0.1427(3) 0.0374(13) Uani 1 1 d . . . . .
H20 H 0.8705 0.7832 0.1455 0.045 Uiso 1 1 calc R . . . .
C21 C 1.1587(4) 0.5214(3) 0.1870(3) 0.0278(12) Uani 1 1 d . . . . .
C22 C 1.2548(4) 0.5025(3) 0.2215(3) 0.0409(14) Uani 1 1 d . . . . .
H22 H 1.2503 0.5353 0.2628 0.049 Uiso 1 1 calc R . . . .
C23 C 1.3565(4) 0.4368(3) 0.1965(3) 0.0493(16) Uani 1 1 d . . . . .
H23 H 1.4207 0.4229 0.2214 0.059 Uiso 1 1 calc R . . . .
C24 C 1.3640(4) 0.3922(3) 0.1360(3) 0.0484(16) Uani 1 1 d . . . . .
H24 H 1.4336 0.3462 0.1194 0.058 Uiso 1 1 calc R . . . .
C25 C 1.2730(4) 0.4127(3) 0.0987(3) 0.0409(14) Uani 1 1 d . . . . .
H25 H 1.2803 0.3822 0.0558 0.049 Uiso 1 1 calc R . . . .
C26 C 1.1708(4) 0.4775(3) 0.1234(3) 0.0293(12) Uani 1 1 d . . . . .
H26 H 1.1081 0.4923 0.0970 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6057(3) 0.6034(3) 0.1197(2) 0.0247(11) Uani 1 1 d . . . . .
C28 C 0.5977(4) 0.7053(3) 0.1150(3) 0.0401(14) Uani 1 1 d . . . . .
H28 H 0.6466 0.7267 0.1382 0.048 Uiso 1 1 calc R . . . .
C29 C 0.5176(4) 0.7744(3) 0.0761(3) 0.0529(17) Uani 1 1 d . . . . .
H29 H 0.5110 0.8439 0.0733 0.064 Uiso 1 1 calc R . . . .
C30 C 0.4471(4) 0.7449(4) 0.0414(3) 0.0500(16) Uani 1 1 d . . . . .
H30 H 0.3934 0.7936 0.0141 0.060 Uiso 1 1 calc R . . . .
C31 C 0.4547(4) 0.6446(3) 0.0463(3) 0.0464(14) Uani 1 1 d . . . . .
H31 H 0.4056 0.6233 0.0231 0.056 Uiso 1 1 calc R . . . .
C32 C 0.5341(4) 0.5756(3) 0.0850(3) 0.0341(13) Uani 1 1 d . . . . .
H32 H 0.5397 0.5062 0.0879 0.041 Uiso 1 1 calc R . . . .
C33 C 0.6034(3) 0.4930(3) 0.2613(2) 0.0228(11) Uani 1 1 d . . . . .
C34 C 0.5034(4) 0.5656(3) 0.2780(3) 0.0399(14) Uani 1 1 d . . . . .
H34 H 0.4831 0.6255 0.2452 0.048 Uiso 1 1 calc R . . . .
C35 C 0.4322(4) 0.5524(4) 0.3421(3) 0.0579(18) Uani 1 1 d . . . . .
H35 H 0.3630 0.6028 0.3526 0.069 Uiso 1 1 calc R . . . .
C36 C 0.4614(5) 0.4666(4) 0.3907(3) 0.0555(16) Uani 1 1 d . . . . .
H36 H 0.4128 0.4579 0.4348 0.067 Uiso 1 1 calc R . . . .
C37 C 0.5605(4) 0.3942(4) 0.3752(3) 0.0478(15) Uani 1 1 d . . . . .
H37 H 0.5802 0.3344 0.4082 0.057 Uiso 1 1 calc R . . . .
C38 C 0.6326(4) 0.4074(3) 0.3117(3) 0.0336(13) Uani 1 1 d . . . . .
H38 H 0.7028 0.3576 0.3024 0.040 Uiso 1 1 calc R . . . .
C39 C 0.7359(3) 0.3981(3) 0.1325(3) 0.0237(11) Uani 1 1 d . . . . .
C40 C 0.8043(4) 0.3973(3) 0.0667(3) 0.0293(12) Uani 1 1 d . . . . .
H40 H 0.8313 0.4537 0.0470 0.035 Uiso 1 1 calc R . . . .
C41 C 0.8340(4) 0.3150(3) 0.0291(3) 0.0344(13) Uani 1 1 d . . . . .
H41 H 0.8812 0.3152 -0.0166 0.041 Uiso 1 1 calc R . . . .
C42 C 0.7963(4) 0.2326(3) 0.0568(3) 0.0374(14) Uani 1 1 d . . . . .
H42 H 0.8181 0.1759 0.0308 0.045 Uiso 1 1 calc R . . . .
C43 C 0.7279(4) 0.2324(3) 0.1213(3) 0.0487(17) Uani 1 1 d . . . . .
H43 H 0.7016 0.1754 0.1400 0.058 Uiso 1 1 calc R . . . .
C44 C 0.6955(4) 0.3145(3) 0.1606(3) 0.0363(13) Uani 1 1 d . . . . .
H44 H 0.6469 0.3140 0.2056 0.044 Uiso 1 1 calc R . . . .
C45 C 1.1510(3) 0.1980(3) 0.3257(2) 0.0221(11) Uani 1 1 d . . . . .
C46 C 1.2110(4) 0.2673(3) 0.3231(3) 0.0410(14) Uani 1 1 d . . . . .
H46 H 1.2022 0.3234 0.2863 0.049 Uiso 1 1 calc R . . . .
C47 C 1.2838(5) 0.2542(4) 0.3744(4) 0.0579(18) Uani 1 1 d . . . . .
H47 H 1.3255 0.3011 0.3721 0.070 Uiso 1 1 calc R . . . .
C48 C 1.2960(4) 0.1748(4) 0.4280(3) 0.0570(17) Uani 1 1 d . . . . .
H48 H 1.3454 0.1668 0.4632 0.068 Uiso 1 1 calc R . . . .
C49 C 1.2374(4) 0.1066(3) 0.4311(3) 0.0494(15) Uani 1 1 d . . . . .
H49 H 1.2463 0.0511 0.4685 0.059 Uiso 1 1 calc R . . . .
C50 C 1.1659(4) 0.1174(3) 0.3809(3) 0.0395(13) Uani 1 1 d . . . . .
H50 H 1.1258 0.0691 0.3837 0.047 Uiso 1 1 calc R . . . .
C51 C 0.9696(3) 0.1337(3) 0.2882(2) 0.0231(11) Uani 1 1 d . . . . .
C52 C 1.0094(4) 0.0382(3) 0.2651(3) 0.0418(15) Uani 1 1 d . . . . .
H52 H 1.0805 0.0189 0.2355 0.050 Uiso 1 1 calc R . . . .
C53 C 0.9442(4) -0.0277(3) 0.2860(3) 0.0495(16) Uani 1 1 d . . . . .
H53 H 0.9711 -0.0933 0.2716 0.059 Uiso 1 1 calc R . . . .
C54 C 0.8413(4) 0.0012(3) 0.3272(3) 0.0423(14) Uani 1 1 d . . . . .
H54 H 0.7958 -0.0436 0.3398 0.051 Uiso 1 1 calc R . . . .
C55 C 0.8031(4) 0.0937(3) 0.3505(3) 0.0470(16) Uani 1 1 d . . . . .
H55 H 0.7319 0.1127 0.3800 0.056 Uiso 1 1 calc R . . . .
C56 C 0.8678(4) 0.1595(3) 0.3313(3) 0.0356(13) Uani 1 1 d . . . . .
H56 H 0.8415 0.2236 0.3482 0.043 Uiso 1 1 calc R . . . .
C57 C 1.1315(4) 0.1906(3) 0.1731(3) 0.0272(12) Uani 1 1 d . . . . .
C58 C 1.0727(4) 0.1957(3) 0.1171(3) 0.0340(13) Uani 1 1 d . . . . .
H58 H 0.9922 0.2144 0.1253 0.041 Uiso 1 1 calc R . . . .
C59 C 1.1274(5) 0.1744(3) 0.0492(3) 0.0423(14) Uani 1 1 d . . . . .
H59 H 1.0851 0.1796 0.0104 0.051 Uiso 1 1 calc R . . . .
C60 C 1.2435(5) 0.1456(4) 0.0374(3) 0.0554(17) Uani 1 1 d . . . . .
H60 H 1.2815 0.1304 -0.0096 0.067 Uiso 1 1 calc R . . . .
C61 C 1.3044(5) 0.1386(4) 0.0923(4) 0.070(2) Uani 1 1 d . . . . .
H61 H 1.3849 0.1182 0.0838 0.084 Uiso 1 1 calc R . . . .
C62 C 1.2485(4) 0.1616(3) 0.1618(3) 0.0434(14) Uani 1 1 d . . . . .
H62 H 1.2906 0.1573 0.2004 0.052 Uiso 1 1 calc R . . . .
Cl2 Cl 0.42875(10) 0.85364(8) 0.50232(8) 0.0462(4) Uani 1 1 d . . . . .
O1W O 0.5983(3) 0.9648(2) 0.4087(2) 0.0627(12) Uani 1 1 d . . . . .
H1WA H 0.5503 0.9344 0.4305 0.094 Uiso 1 1 d G . . . .
H1WB H 0.5913 1.0159 0.4298 0.094 Uiso 1 1 d G . . . .
Cl2S Cl 0.21821(13) 0.80649(10) 0.34541(9) 0.0807(5) Uani 1 1 d . . . . .
Cl1S Cl 0.24721(12) 0.69199(9) 0.48816(9) 0.0586(4) Uani 1 1 d . . . . .
Cl3S Cl 0.08158(12) 0.88582(9) 0.47351(9) 0.0675(5) Uani 1 1 d . . . . .
C1S C 0.2148(4) 0.8128(3) 0.4379(3) 0.0505(16) Uani 1 1 d . . . . .
H1S H 0.2730 0.8459 0.4431 0.061 Uiso 1 1 calc R . . . .
Cl5S Cl 0.5079(9) 1.1191(7) 0.2492(6) 0.109(3) Uani 0.442(19) 1 d D . P B 1
Cl4S Cl 0.6322(10) 0.9737(7) 0.1570(9) 0.103(4) Uani 0.442(19) 1 d D . P B 1
Cl6S Cl 0.4438(12) 0.9406(10) 0.2544(8) 0.118(5) Uani 0.442(19) 1 d D . P B 1
C2SB C 0.5555(14) 0.9928(11) 0.2407(14) 0.100(13) Uani 0.442(19) 1 d D . P B 1
H2SB H 0.6062 0.9588 0.2789 0.120 Uiso 0.442(19) 1 calc R . P B 1
Cl3 Cl 0.6595(5) 0.9306(9) 0.2047(8) 0.122(3) Uani 0.558(19) 1 d D . P B 2
Cl4 Cl 0.4318(9) 0.9462(8) 0.2647(6) 0.104(3) Uani 0.558(19) 1 d D . P B 2
Cl5 Cl 0.5096(5) 1.1230(4) 0.2319(6) 0.098(3) Uani 0.558(19) 1 d D . P B 2
C2SA C 0.5443(12) 0.9953(8) 0.2581(10) 0.051(6) Uani 0.558(19) 1 d D . P B 2
H2SA H 0.5661 0.9843 0.3085 0.062 Uiso 0.558(19) 1 calc R . P B 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 2.4369(11) . ?
Os1 P1 2.3999(12) . ?
Os1 P2 2.3885(12) . ?
Os1 C1 2.035(3) . ?
Os1 C4 2.071(4) . ?
Os1 C7 1.852(4) . ?
Os1 O2 2.484(7) . ?
P1 C9 1.810(5) . ?
P1 C15 1.845(4) . ?
P1 C21 1.826(4) . ?
P2 C27 1.827(5) . ?
P2 C33 1.818(4) . ?
P2 C39 1.846(4) . ?
P3 C2 1.789(4) . ?
P3 C45 1.765(5) . ?
P3 C51 1.799(4) . ?
P3 C57 1.782(5) . ?
O1 C8 1.414(5) . ?
C1 C2 1.367(5) . ?
C2 C3 1.426(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.415(5) . ?
C5 C6 1.362(5) . ?
C6 C7 1.426(6) . ?
C6 C8 1.505(5) . ?
C7 O2 1.210(9) . ?
C9 C10 1.386(6) . ?
C9 C14 1.392(5) . ?
C10 C11 1.393(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.363(7) . ?
C13 C14 1.383(7) . ?
C15 C16 1.396(5) . ?
C15 C20 1.364(6) . ?
C16 C17 1.385(5) . ?
C17 C18 1.377(7) . ?
C18 C19 1.364(7) . ?
C19 C20 1.388(5) . ?
C21 C22 1.396(6) . ?
C21 C26 1.396(6) . ?
C22 C23 1.383(6) . ?
C23 C24 1.359(7) . ?
C24 C25 1.368(7) . ?
C25 C26 1.381(5) . ?
C27 C28 1.397(5) . ?
C27 C32 1.370(6) . ?
C28 C29 1.377(7) . ?
C29 C30 1.373(7) . ?
C30 C31 1.375(5) . ?
C31 C32 1.372(6) . ?
C33 C34 1.377(5) . ?
C33 C38 1.395(5) . ?
C34 C35 1.386(6) . ?
C35 C36 1.377(6) . ?
C36 C37 1.365(6) . ?
C37 C38 1.384(6) . ?
C39 C40 1.372(5) . ?
C39 C44 1.407(5) . ?
C40 C41 1.378(5) . ?
C41 C42 1.372(5) . ?
C42 C43 1.352(6) . ?
C43 C44 1.391(5) . ?
C45 C46 1.391(5) . ?
C45 C50 1.391(6) . ?
C46 C47 1.388(7) . ?
C47 C48 1.360(7) . ?
C48 C49 1.363(6) . ?
C49 C50 1.366(7) . ?
C51 C52 1.397(5) . ?
C51 C56 1.364(5) . ?
C52 C53 1.382(5) . ?
C53 C54 1.362(5) . ?
C54 C55 1.361(5) . ?
C55 C56 1.373(5) . ?
C57 C58 1.363(6) . ?
C57 C62 1.382(6) . ?
C58 C59 1.369(6) . ?
C59 C60 1.371(6) . ?
C60 C61 1.356(8) . ?
C61 C62 1.404(7) . ?
Cl2S C1S 1.740(6) . ?
Cl1S C1S 1.766(4) . ?
Cl3S C1S 1.754(5) . ?
Cl5S C2SB 1.720(12) . ?
Cl4S C2SB 1.705(17) . ?
Cl6S C2SB 1.731(13) . ?
Cl3 C2SA 1.706(13) . ?
Cl4 C2SA 1.725(11) . ?
Cl5 C2SA 1.721(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Os1 O2 92.1(2) . . ?
P1 Os1 Cl1 88.43(4) . . ?
P1 Os1 O2 88.8(2) . . ?
P2 Os1 Cl1 88.49(4) . . ?
P2 Os1 P1 176.89(5) . . ?
P2 Os1 O2 90.9(2) . . ?
C1 Os1 Cl1 93.79(13) . . ?
C1 Os1 P1 91.10(11) . . ?
C1 Os1 P2 89.60(11) . . ?
C1 Os1 C4 74.87(16) . . ?
C1 Os1 O2 174.1(3) . . ?
C4 Os1 Cl1 168.48(11) . . ?
C4 Os1 P1 89.78(11) . . ?
C4 Os1 P2 93.33(11) . . ?
C4 Os1 O2 99.2(3) . . ?
C7 Os1 Cl1 119.89(14) . . ?
C7 Os1 P1 91.30(13) . . ?
C7 Os1 P2 89.80(13) . . ?
C7 Os1 C1 146.29(19) . . ?
C7 Os1 C4 71.52(17) . . ?
C7 Os1 O2 27.8(2) . . ?
C9 P1 Os1 112.03(13) . . ?
C9 P1 C15 100.98(19) . . ?
C9 P1 C21 107.3(2) . . ?
C15 P1 Os1 116.52(17) . . ?
C21 P1 Os1 115.54(14) . . ?
C21 P1 C15 103.04(18) . . ?
C27 P2 Os1 116.25(13) . . ?
C27 P2 C39 101.5(2) . . ?
C33 P2 Os1 113.64(15) . . ?
C33 P2 C27 102.23(19) . . ?
C33 P2 C39 107.06(18) . . ?
C39 P2 Os1 114.66(13) . . ?
C2 P3 C51 111.03(18) . . ?
C45 P3 C2 107.72(19) . . ?
C45 P3 C51 109.6(2) . . ?
C45 P3 C57 111.3(2) . . ?
C57 P3 C2 110.3(2) . . ?
C57 P3 C51 106.88(19) . . ?
C2 C1 Os1 119.9(3) . . ?
C1 C2 P3 125.9(3) . . ?
C1 C2 C3 113.7(3) . . ?
C3 C2 P3 120.4(3) . . ?
C4 C3 C2 112.3(4) . . ?
C3 C4 Os1 119.1(3) . . ?
C3 C4 C5 122.3(4) . . ?
C5 C4 Os1 118.6(3) . . ?
C6 C5 C4 112.9(4) . . ?
C5 C6 C7 105.7(4) . . ?
C5 C6 C8 128.9(5) . . ?
C7 C6 C8 125.3(4) . . ?
C6 C7 Os1 131.2(3) . . ?
O2 C7 Os1 106.5(5) . . ?
O2 C7 C6 122.2(6) . . ?
C7 O2 Os1 45.6(4) . . ?
O1 C8 C6 107.3(4) . . ?
C10 C9 P1 123.6(4) . . ?
C10 C9 C14 118.3(5) . . ?
C14 C9 P1 117.6(4) . . ?
C9 C10 C11 121.1(5) . . ?
C12 C11 C10 119.0(6) . . ?
C13 C12 C11 120.5(6) . . ?
C12 C13 C14 120.5(5) . . ?
C13 C14 C9 120.4(6) . . ?
C16 C15 P1 119.3(4) . . ?
C20 C15 P1 121.6(3) . . ?
C20 C15 C16 119.1(4) . . ?
C17 C16 C15 119.8(5) . . ?
C18 C17 C16 121.0(5) . . ?
C19 C18 C17 118.4(5) . . ?
C18 C19 C20 121.5(5) . . ?
C15 C20 C19 120.1(5) . . ?
C22 C21 P1 124.0(4) . . ?
C22 C21 C26 117.8(4) . . ?
C26 C21 P1 118.2(4) . . ?
C23 C22 C21 121.0(5) . . ?
C24 C23 C22 119.6(5) . . ?
C23 C24 C25 121.1(5) . . ?
C24 C25 C26 120.0(5) . . ?
C25 C26 C21 120.5(5) . . ?
C28 C27 P2 119.8(4) . . ?
C32 C27 P2 121.1(3) . . ?
C32 C27 C28 118.7(4) . . ?
C29 C28 C27 118.9(5) . . ?
C30 C29 C28 121.4(5) . . ?
C29 C30 C31 119.7(5) . . ?
C32 C31 C30 119.1(5) . . ?
C27 C32 C31 122.1(4) . . ?
C34 C33 P2 121.2(3) . . ?
C34 C33 C38 118.1(4) . . ?
C38 C33 P2 120.5(3) . . ?
C33 C34 C35 120.9(5) . . ?
C36 C35 C34 120.2(5) . . ?
C37 C36 C35 119.7(5) . . ?
C36 C37 C38 120.4(5) . . ?
C37 C38 C33 120.6(4) . . ?
C40 C39 P2 117.3(3) . . ?
C40 C39 C44 119.3(4) . . ?
C44 C39 P2 123.4(3) . . ?
C39 C40 C41 120.2(4) . . ?
C42 C41 C40 120.7(4) . . ?
C43 C42 C41 119.9(4) . . ?
C42 C43 C44 121.0(4) . . ?
C43 C44 C39 118.9(4) . . ?
C46 C45 P3 119.1(4) . . ?
C46 C45 C50 118.1(5) . . ?
C50 C45 P3 122.8(3) . . ?
C47 C46 C45 119.9(5) . . ?
C48 C47 C46 120.6(5) . . ?
C47 C48 C49 120.0(5) . . ?
C48 C49 C50 120.5(5) . . ?
C49 C50 C45 120.9(4) . . ?
C52 C51 P3 118.2(3) . . ?
C56 C51 P3 122.4(3) . . ?
C56 C51 C52 119.4(4) . . ?
C53 C52 C51 119.2(4) . . ?
C54 C53 C52 120.1(4) . . ?
C55 C54 C53 120.8(4) . . ?
C54 C55 C56 119.8(4) . . ?
C51 C56 C55 120.7(4) . . ?
C58 C57 P3 119.7(4) . . ?
C58 C57 C62 119.6(5) . . ?
C62 C57 P3 120.8(4) . . ?
C57 C58 C59 121.2(5) . . ?
C58 C59 C60 119.6(6) . . ?
C61 C60 C59 120.6(6) . . ?
C60 C61 C62 119.9(5) . . ?
C57 C62 C61 119.1(5) . . ?
Cl2S C1S Cl1S 111.5(2) . . ?
Cl2S C1S Cl3S 110.3(3) . . ?
Cl3S C1S Cl1S 109.9(3) . . ?
Cl5S C2SB Cl6S 111.0(10) . . ?
Cl4S C2SB Cl5S 110.2(11) . . ?
Cl4S C2SB Cl6S 110.7(12) . . ?
Cl3 C2SA Cl4 111.1(8) . . ?
Cl3 C2SA Cl5 112.7(8) . . ?
Cl5 C2SA Cl4 113.2(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hfp-2020-0810-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2005483'
loop_
_audit_author_name
_audit_author_address
'Fanping Huang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H55 I O2 Os P3, I'
_chemical_formula_sum            'C65 H55 I2 O2 Os P3'
_chemical_formula_weight         1405.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Os C P Cl'
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'
I I -0.3257 6.8362 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.57170(10)
_cell_length_b                   12.22040(10)
_cell_length_c                   38.2280(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.8380(10)
_cell_angle_gamma                90
_cell_volume                     6295.08(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48514
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8710
_cell_measurement_theta_min      3.3110
_shelx_estimated_absorpt_T_max   0.188
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    12.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            71539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.154
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   3.00   0.50    0.50    --  -43.10  19.00   0.00   54
  2  ω    -46.00 -17.00   0.50    1.60    --  -90.25  45.00  30.00   58
  3  ω    -23.00  37.00   0.50    0.50    --  -43.10  19.00 120.00  120
  4  ω     -1.00  25.00   0.50    0.50    --   43.10 -19.00 -60.00   52
  5  ω     35.00  64.00   0.50    1.60    --  109.34 -61.00  30.00   58
  6  ω     50.00  98.00   0.50    1.60    --  109.34 -77.00   0.00   96
  7  ω     88.00 116.00   0.50    1.60    --  109.34-125.00  60.00   56
  8  ω     59.00 126.00   0.50    1.60    --  109.34-137.00 158.67  134
  9  ω     55.00  97.00   0.50    0.50    --   43.10-125.00   0.00   84
 10  ω     35.00  69.00   0.50    1.60    --  109.34 -61.00  60.00   68
 11  ω     41.00  67.00   0.50    1.60    --  109.34 -61.00 120.00   52
 12  ω     94.00 178.00   0.50    1.60    --  109.34  15.00  60.00  168
 13  ω    111.00 175.00   0.50    1.60    --  109.34  61.00  90.00  128
 14  ω    142.00 169.00   0.50    1.60    --  109.34 125.00  60.00   54
 15  ω    116.00 177.00   0.50    1.60    --  109.34  45.00 150.00  122
 16  ω     95.00 170.00   0.50    1.60    --  109.34 125.00   0.00  150
 17  ω    150.00 178.00   0.50    1.60    --  109.34 125.00 -90.00   56
 18  ω    128.00 174.00   0.50    1.60    --  109.34 125.00-120.00   92
 19  ω    141.00 178.00   0.50    1.60    --  109.34  30.00-120.00   74
 20  ω     98.00 127.00   0.50    1.60    --  109.34 125.00 -90.00   58
 21  ω     83.00 126.00   0.50    1.60    --  109.34  30.00-120.00   86
 22  ω     39.00 105.00   0.50    1.60    --  109.34 -94.00 -30.00  132
 23  ω     73.00 110.00   0.50    1.60    --  109.34-125.00 -60.00   74
 24  ω     83.00 117.00   0.50    1.60    --  109.34-125.00-150.00   68
 25  ω     35.00 116.00   0.50    1.60    --  109.34-125.00-120.00  162
 26  ω     46.00  77.00   0.50    1.60    --  109.34 -94.00   0.00   62
 27  ω     37.00  63.00   0.50    1.60    --  109.34-125.00 -60.00   52
 28  ω     35.00 110.00   0.50    1.60    --  109.34-125.00 -30.00  150
 29  ω     45.00  72.00   0.50    1.60    --  109.34-125.00-150.00   54
 30  ω     37.00  62.00   0.50    1.60    --  109.34 -77.00 -90.00   50
 31  ω     52.00  91.00   0.50    1.60    --  109.34  15.00  60.00   78
 32  ω     85.00 112.00   0.50    1.60    --  109.34  45.00 150.00   54
 33  ω    105.00 132.00   0.50    1.60    --  109.34 125.00  60.00   54
 34  ω    -24.00  14.00   0.50    0.50    --  -43.10  19.00-150.00   76
 35  ω    -42.00 -13.00   0.50    1.60    --  -90.25  45.00-150.00   58
 36  ω    -43.00 -18.00   0.50    1.60    --  -90.25  45.00 -60.00   50
 37  ω    -74.00  14.00   0.50    0.50    --  -43.10  77.00-120.00  176
 38  ω    -70.00 -41.00   0.50    1.60    --  -90.25  61.00-150.00   58
 39  ω    -88.00 -10.00   0.50    0.50    --  -43.10 125.00 -60.00  156
 40  ω    -71.00 -16.00   0.50    1.60    --  -90.25  61.00  90.00  110
 41  ω   -111.00 -71.00   0.50    0.50    --  -43.10-125.00 -90.00   80
 42  ω    -99.00 -70.00   0.50    0.50    --  -43.10-125.00 120.00   58
 43  ω    -97.00 -72.00   0.50    0.50    --  -43.10-125.00  30.00   50
 44  ω   -126.00 -71.00   0.50    1.60    --  -90.25-125.00  90.00  110
 45  ω   -156.00-131.00   0.50    1.60    --  -90.25-125.00  90.00   50
 46  ω   -165.00 -85.00   0.50    1.60    --  -90.25 -61.00 -30.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0856658000
_diffrn_orient_matrix_UB_12      0.0547392000
_diffrn_orient_matrix_UB_13      0.0237834000
_diffrn_orient_matrix_UB_21      0.0335717000
_diffrn_orient_matrix_UB_22      0.0577055000
_diffrn_orient_matrix_UB_23      -0.0323916000
_diffrn_orient_matrix_UB_31      -0.0678026000
_diffrn_orient_matrix_UB_32      0.0978032000
_diffrn_orient_matrix_UB_33      0.0058144000
_diffrn_oxdiff_digest_frames     
;
010cf23617b2e2b85d01806731109b34eb000381198
;
_diffrn_oxdiff_digest_hkl        
;
01b8c06493e05f136e662cde6cdbea00f2c869
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12676
_reflns_number_total             12830
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -2.980
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.061
_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)+(0.0361P)²+32.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.22425(2) 0.21264(2) 0.40581(2) 0.01623(5) Uani 1 1 d . . . . .
I1 I 0.22242(2) 0.02144(2) 0.44794(2) 0.03324(8) Uani 1 1 d . . . . .
I2 I 0.42581(2) 0.56943(2) 0.30432(2) 0.02262(6) Uani 1 1 d . . . . .
P1 P 0.33149(8) 0.30698(9) 0.45090(3) 0.0210(2) Uani 1 1 d . . . . .
P2 P 0.11735(7) 0.12241(8) 0.35921(3) 0.01664(18) Uani 1 1 d . . . . .
P3 P 0.50362(7) 0.15773(8) 0.34514(3) 0.01801(19) Uani 1 1 d . . . . .
C1 C 0.3477(3) 0.1464(3) 0.38890(11) 0.0192(7) Uani 1 1 d . . . . .
H1 H 0.3730 0.0806 0.3983 0.023 Uiso 1 1 calc R . . . .
C2 C 0.3939(3) 0.1995(3) 0.36326(10) 0.0182(7) Uani 1 1 d . . . . .
C3 C 0.3459(3) 0.2976(3) 0.35113(10) 0.0164(7) Uani 1 1 d . . . . .
H3 H 0.3674 0.3412 0.3336 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2642(3) 0.3221(3) 0.36794(9) 0.0158(7) Uani 1 1 d . . . . .
C5 C 0.2100(3) 0.4190(3) 0.36136(10) 0.0172(7) Uani 1 1 d . . . . .
H5 H 0.2243 0.4714 0.3450 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1327(3) 0.4282(3) 0.38189(11) 0.0197(8) Uani 1 1 d . . . . .
C7 C 0.1304(3) 0.3384(3) 0.40368(11) 0.0207(8) Uani 1 1 d . . . . .
C8 C 0.0896(3) 0.2821(3) 0.42908(11) 0.0229(8) Uani 1 1 d . . . . .
H8A H 0.0259 0.2471 0.4226 0.028 Uiso 1 1 calc R . . . .
H8B H 0.0999 0.3104 0.4529 0.028 Uiso 1 1 calc R . . . .
C9 C 0.0595(3) 0.5192(3) 0.38234(11) 0.0240(8) Uani 1 1 d . . . . .
O1 O -0.0120(2) 0.5150(3) 0.39788(11) 0.0410(9) Uani 1 1 d . . . . .
O2 O 0.0847(3) 0.6057(3) 0.36407(9) 0.0362(8) Uani 1 1 d . . . . .
C10 C 0.0236(4) 0.7028(4) 0.36644(14) 0.0414(13) Uani 1 1 d . . . . .
H10A H -0.0457 0.6818 0.3648 0.050 Uiso 1 1 calc R . . . .
H10B H 0.0318 0.7515 0.3470 0.050 Uiso 1 1 calc R . . . .
C11 C 0.0526(4) 0.7615(4) 0.40073(17) 0.0473(14) Uani 1 1 d . . . . .
H11A H 0.1212 0.7825 0.4023 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.0430 0.7138 0.4200 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.0122 0.8256 0.4018 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.0634(3) 0.2238(3) 0.32730(10) 0.0179(7) Uani 1 1 d . . . . .
C13 C -0.0241(3) 0.2749(3) 0.33416(11) 0.0198(8) Uani 1 1 d . . . . .
H13 H -0.0577 0.2494 0.3524 0.024 Uiso 1 1 calc R . . . .
C14 C -0.0616(3) 0.3637(3) 0.31392(11) 0.0239(8) Uani 1 1 d . . . . .
H14 H -0.1197 0.3978 0.3188 0.029 Uiso 1 1 calc R . . . .
C15 C -0.0128(3) 0.4015(3) 0.28658(12) 0.0251(9) Uani 1 1 d . . . . .
H15 H -0.0380 0.4606 0.2730 0.030 Uiso 1 1 calc R . . . .
C16 C 0.0744(3) 0.3503(3) 0.27942(11) 0.0252(8) Uani 1 1 d . . . . .
H16 H 0.1068 0.3747 0.2608 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1132(3) 0.2631(3) 0.29997(11) 0.0209(8) Uani 1 1 d . . . . .
H17 H 0.1725 0.2309 0.2955 0.025 Uiso 1 1 calc R . . . .
C18 C 0.0037(3) 0.0511(3) 0.36913(12) 0.0227(8) Uani 1 1 d . . . . .
C19 C -0.0253(3) 0.0447(4) 0.40263(13) 0.0266(9) Uani 1 1 d . . . . .
H19 H 0.0140 0.0756 0.4217 0.032 Uiso 1 1 calc R . . . .
C20 C -0.1147(4) -0.0088(4) 0.40785(15) 0.0367(11) Uani 1 1 d . . . . .
H20 H -0.1343 -0.0124 0.4303 0.044 Uiso 1 1 calc R . . . .
C21 C -0.1725(3) -0.0553(4) 0.38001(17) 0.0394(13) Uani 1 1 d . . . . .
H21 H -0.2313 -0.0902 0.3836 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1438(3) -0.0505(4) 0.34671(16) 0.0388(12) Uani 1 1 d . . . . .
H22 H -0.1829 -0.0829 0.3279 0.047 Uiso 1 1 calc R . . . .
C23 C -0.0564(3) 0.0028(4) 0.34105(14) 0.0330(10) Uani 1 1 d . . . . .
H23 H -0.0379 0.0064 0.3184 0.040 Uiso 1 1 calc R . . . .
C24 C 0.1752(3) 0.0183(3) 0.33403(11) 0.0197(8) Uani 1 1 d . . . . .
C25 C 0.1509(3) 0.0038(3) 0.29759(11) 0.0213(8) Uani 1 1 d . . . . .
H25 H 0.1057 0.0506 0.2850 0.026 Uiso 1 1 calc R . . . .
C26 C 0.1941(3) -0.0804(3) 0.28017(12) 0.0264(9) Uani 1 1 d . . . . .
H26 H 0.1777 -0.0894 0.2560 0.032 Uiso 1 1 calc R . . . .
C27 C 0.2616(3) -0.1510(3) 0.29870(12) 0.0261(9) Uani 1 1 d . . . . .
H27 H 0.2913 -0.2064 0.2869 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2846(3) -0.1386(3) 0.33496(12) 0.0257(9) Uani 1 1 d . . . . .
H28 H 0.3290 -0.1866 0.3475 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2417(3) -0.0550(3) 0.35256(11) 0.0218(8) Uani 1 1 d . . . . .
H29 H 0.2572 -0.0475 0.3768 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3031(3) 0.3085(4) 0.49699(11) 0.0271(9) Uani 1 1 d . . . . .
C31 C 0.2250(4) 0.2501(4) 0.50830(12) 0.0314(10) Uani 1 1 d . . . . .
H31 H 0.1869 0.2040 0.4928 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2036(4) 0.2605(5) 0.54297(13) 0.0405(12) Uani 1 1 d . . . . .
H32 H 0.1510 0.2215 0.5503 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2596(4) 0.3277(5) 0.56635(13) 0.0410(12) Uani 1 1 d . . . . .
H33 H 0.2435 0.3361 0.5892 0.049 Uiso 1 1 calc R . . . .
C34 C 0.3408(4) 0.3834(5) 0.55557(12) 0.0401(12) Uani 1 1 d . . . . .
H34 H 0.3803 0.4272 0.5714 0.048 Uiso 1 1 calc R . . . .
C35 C 0.3622(4) 0.3731(4) 0.52123(12) 0.0342(10) Uani 1 1 d . . . . .
H35 H 0.4167 0.4096 0.5142 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3365(3) 0.4541(4) 0.44135(11) 0.0238(8) Uani 1 1 d . . . . .
C37 C 0.2781(3) 0.5267(4) 0.45775(11) 0.0280(9) Uani 1 1 d . . . . .
H37 H 0.2401 0.5014 0.4748 0.034 Uiso 1 1 calc R . . . .
C38 C 0.2761(4) 0.6376(4) 0.44877(13) 0.0359(11) Uani 1 1 d . . . . .
H38 H 0.2380 0.6859 0.4603 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3299(4) 0.6760(4) 0.42302(13) 0.0348(11) Uani 1 1 d . . . . .
H39 H 0.3282 0.7499 0.4172 0.042 Uiso 1 1 calc R . . . .
C40 C 0.3862(4) 0.6046(4) 0.40598(11) 0.0300(10) Uani 1 1 d . . . . .
H40 H 0.4224 0.6303 0.3885 0.036 Uiso 1 1 calc R . . . .
C41 C 0.3892(3) 0.4935(4) 0.41480(11) 0.0258(9) Uani 1 1 d . . . . .
H41 H 0.4266 0.4455 0.4029 0.031 Uiso 1 1 calc R . . . .
C42 C 0.4609(3) 0.2601(4) 0.45826(11) 0.0265(9) Uani 1 1 d . . . . .
C43 C 0.4771(4) 0.1497(5) 0.46753(14) 0.0405(12) Uani 1 1 d . . . . .
H43 H 0.4233 0.1029 0.4681 0.049 Uiso 1 1 calc R . . . .
C44 C 0.5723(4) 0.1101(5) 0.47584(15) 0.0473(14) Uani 1 1 d . . . . .
H44 H 0.5819 0.0370 0.4822 0.057 Uiso 1 1 calc R . . . .
C45 C 0.6525(4) 0.1770(5) 0.47489(14) 0.0412(12) Uani 1 1 d . . . . .
H45 H 0.7164 0.1503 0.4811 0.049 Uiso 1 1 calc R . . . .
C46 C 0.6379(4) 0.2845(5) 0.46463(14) 0.0393(12) Uani 1 1 d . . . . .
H46 H 0.6925 0.3294 0.4630 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5429(3) 0.3267(4) 0.45667(12) 0.0315(10) Uani 1 1 d . . . . .
H47 H 0.5343 0.3998 0.4503 0.038 Uiso 1 1 calc R . . . .
C48 C 0.6067(3) 0.2441(3) 0.36076(10) 0.0194(8) Uani 1 1 d . . . . .
C49 C 0.5973(3) 0.3576(3) 0.35617(11) 0.0229(8) Uani 1 1 d . . . . .
H49 H 0.5386 0.3873 0.3451 0.027 Uiso 1 1 calc R . . . .
C50 C 0.6758(3) 0.4249(3) 0.36822(12) 0.0250(9) Uani 1 1 d . . . . .
H50 H 0.6698 0.5002 0.3651 0.030 Uiso 1 1 calc R . . . .
C51 C 0.7636(3) 0.3817(4) 0.38493(12) 0.0286(9) Uani 1 1 d . . . . .
H51 H 0.8163 0.4275 0.3928 0.034 Uiso 1 1 calc R . . . .
C52 C 0.7717(3) 0.2699(4) 0.38973(13) 0.0293(9) Uani 1 1 d . . . . .
H52 H 0.8299 0.2409 0.4014 0.035 Uiso 1 1 calc R . . . .
C53 C 0.6947(3) 0.2003(4) 0.37750(12) 0.0253(9) Uani 1 1 d . . . . .
H53 H 0.7016 0.1250 0.3804 0.030 Uiso 1 1 calc R . . . .
C54 C 0.4758(3) 0.1702(3) 0.29833(11) 0.0202(8) Uani 1 1 d . . . . .
C55 C 0.5416(3) 0.2159(4) 0.27708(12) 0.0275(9) Uani 1 1 d . . . . .
H55 H 0.6019 0.2447 0.2870 0.033 Uiso 1 1 calc R . . . .
C56 C 0.5159(4) 0.2178(4) 0.24076(13) 0.0343(10) Uani 1 1 d . . . . .
H56 H 0.5587 0.2491 0.2263 0.041 Uiso 1 1 calc R . . . .
C57 C 0.4267(4) 0.1732(4) 0.22598(12) 0.0336(10) Uani 1 1 d . . . . .
H57 H 0.4105 0.1739 0.2016 0.040 Uiso 1 1 calc R . . . .
C58 C 0.3614(3) 0.1276(4) 0.24710(12) 0.0272(9) Uani 1 1 d . . . . .
H58 H 0.3016 0.0982 0.2370 0.033 Uiso 1 1 calc R . . . .
C59 C 0.3854(3) 0.1259(3) 0.28330(12) 0.0239(8) Uani 1 1 d . . . . .
H59 H 0.3417 0.0955 0.2976 0.029 Uiso 1 1 calc R . . . .
C60 C 0.5334(3) 0.0169(3) 0.35510(13) 0.0247(9) Uani 1 1 d . . . . .
C61 C 0.5422(3) -0.0555(4) 0.32711(14) 0.0309(10) Uani 1 1 d . . . . .
H61 H 0.5357 -0.0301 0.3040 0.037 Uiso 1 1 calc R . . . .
C62 C 0.5608(3) -0.1658(4) 0.33429(15) 0.0367(11) Uani 1 1 d . . . . .
H62 H 0.5677 -0.2143 0.3160 0.044 Uiso 1 1 calc R . . . .
C63 C 0.5688(3) -0.2026(4) 0.36817(16) 0.0384(12) Uani 1 1 d . . . . .
H63 H 0.5793 -0.2768 0.3726 0.046 Uiso 1 1 calc R . . . .
C64 C 0.5617(3) -0.1321(4) 0.39610(15) 0.0387(12) Uani 1 1 d . . . . .
H64 H 0.5683 -0.1585 0.4191 0.046 Uiso 1 1 calc R . . . .
C65 C 0.5445(3) -0.0208(4) 0.38943(14) 0.0320(10) Uani 1 1 d . . . . .
H65 H 0.5405 0.0275 0.4080 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 I1 2.8395(3) . ?
Os1 P1 2.4126(10) . ?
Os1 P2 2.4247(9) . ?
Os1 C1 2.034(4) . ?
Os1 C4 2.089(4) . ?
Os1 C7 1.991(4) . ?
Os1 C8 2.288(4) . ?
P1 C30 1.848(4) . ?
P1 C36 1.838(4) . ?
P1 C42 1.837(5) . ?
P2 C12 1.830(4) . ?
P2 C18 1.849(4) . ?
P2 C24 1.827(4) . ?
P3 C2 1.789(4) . ?
P3 C48 1.797(4) . ?
P3 C54 1.791(4) . ?
P3 C60 1.798(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(6) . ?
C2 C3 1.416(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 C5 1.401(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(6) . ?
C6 C7 1.381(6) . ?
C6 C9 1.492(5) . ?
C7 C8 1.361(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O1 C9 1.198(5) . ?
O2 C9 1.333(6) . ?
O2 C10 1.457(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.505(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.394(5) . ?
C12 C17 1.395(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(6) . ?
C18 C23 1.400(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.412(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.404(6) . ?
C24 C29 1.403(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(6) . ?
C30 C35 1.396(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(6) . ?
C36 C41 1.395(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.397(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.406(7) . ?
C42 C47 1.387(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.366(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.401(6) . ?
C48 C53 1.393(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.393(6) . ?
C54 C59 1.401(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.384(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.405(7) . ?
C60 C65 1.383(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.392(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.363(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.385(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.398(7) . ?
C65 H65 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Os1 I1 91.91(3) . . ?
P1 Os1 P2 178.19(3) . . ?
P2 Os1 I1 89.86(2) . . ?
C1 Os1 I1 85.17(11) . . ?
C1 Os1 P1 88.15(11) . . ?
C1 Os1 P2 91.65(11) . . ?
C1 Os1 C4 75.12(15) . . ?
C1 Os1 C8 175.57(16) . . ?
C4 Os1 I1 160.09(11) . . ?
C4 Os1 P1 90.29(10) . . ?
C4 Os1 P2 87.92(10) . . ?
C4 Os1 C8 108.48(15) . . ?
C7 Os1 I1 127.56(12) . . ?
C7 Os1 P1 89.37(11) . . ?
C7 Os1 P2 89.83(11) . . ?
C7 Os1 C1 147.25(16) . . ?
C7 Os1 C4 72.24(16) . . ?
C7 Os1 C8 36.24(16) . . ?
C8 Os1 I1 91.34(11) . . ?
C8 Os1 P1 89.25(11) . . ?
C8 Os1 P2 91.07(11) . . ?
C30 P1 Os1 120.62(15) . . ?
C36 P1 Os1 111.04(13) . . ?
C36 P1 C30 101.3(2) . . ?
C42 P1 Os1 116.40(15) . . ?
C42 P1 C30 99.3(2) . . ?
C42 P1 C36 106.2(2) . . ?
C12 P2 Os1 109.79(12) . . ?
C12 P2 C18 100.32(18) . . ?
C18 P2 Os1 120.28(15) . . ?
C24 P2 Os1 116.53(13) . . ?
C24 P2 C12 106.45(18) . . ?
C24 P2 C18 101.58(18) . . ?
C2 P3 C48 110.73(18) . . ?
C2 P3 C54 106.05(18) . . ?
C2 P3 C60 111.59(19) . . ?
C48 P3 C60 110.20(19) . . ?
C54 P3 C48 110.18(19) . . ?
C54 P3 C60 108.0(2) . . ?
Os1 C1 H1 120.1 . . ?
C2 C1 Os1 119.8(3) . . ?
C2 C1 H1 120.1 . . ?
C1 C2 P3 127.4(3) . . ?
C1 C2 C3 113.5(3) . . ?
C3 C2 P3 119.1(3) . . ?
C2 C3 H3 123.4 . . ?
C4 C3 C2 113.3(3) . . ?
C4 C3 H3 123.4 . . ?
C3 C4 Os1 118.3(3) . . ?
C3 C4 C5 122.2(3) . . ?
C5 C4 Os1 119.5(3) . . ?
C4 C5 H5 123.7 . . ?
C6 C5 C4 112.5(3) . . ?
C6 C5 H5 123.7 . . ?
C5 C6 C9 128.0(4) . . ?
C7 C6 C5 110.5(3) . . ?
C7 C6 C9 121.5(4) . . ?
C6 C7 Os1 125.3(3) . . ?
C8 C7 Os1 83.9(3) . . ?
C8 C7 C6 150.8(4) . . ?
Os1 C8 H8A 117.8 . . ?
Os1 C8 H8B 117.8 . . ?
C7 C8 Os1 59.9(2) . . ?
C7 C8 H8A 117.8 . . ?
C7 C8 H8B 117.8 . . ?
H8A C8 H8B 114.9 . . ?
O1 C9 C6 123.6(4) . . ?
O1 C9 O2 124.5(4) . . ?
O2 C9 C6 111.8(4) . . ?
C9 O2 C10 115.5(4) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 C11 110.5(4) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P2 117.4(3) . . ?
C13 C12 C17 119.1(4) . . ?
C17 C12 P2 122.8(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P2 123.5(3) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 P2 117.8(4) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 P2 123.1(3) . . ?
C29 C24 P2 118.0(3) . . ?
C29 C24 C25 118.7(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 123.1(3) . . ?
C31 C30 C35 118.9(4) . . ?
C35 C30 P1 118.0(3) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 P1 119.9(3) . . ?
C37 C36 C41 118.6(4) . . ?
C41 C36 P1 121.1(3) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.5(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 P1 117.2(3) . . ?
C47 C42 P1 124.6(4) . . ?
C47 C42 C43 118.2(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(5) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 120.1(5) . . ?
C42 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 P3 119.0(3) . . ?
C53 C48 P3 121.2(3) . . ?
C53 C48 C49 119.9(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.3(4) . . ?
C52 C53 H53 120.3 . . ?
C55 C54 P3 122.9(3) . . ?
C55 C54 C59 120.4(4) . . ?
C59 C54 P3 116.6(3) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.1(4) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(4) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.2 . . ?
C58 C59 C54 119.6(4) . . ?
C58 C59 H59 120.2 . . ?
C61 C60 P3 118.7(4) . . ?
C65 C60 P3 121.1(4) . . ?
C65 C60 C61 120.2(4) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.3(5) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.3 . . ?
C62 C63 C64 121.5(5) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.3(5) . . ?
C65 C64 H64 120.3 . . ?
C60 C65 C64 119.7(5) . . ?
C60 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2005481'
loop_
_audit_author_name
_audit_author_address
'Fanping Huang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-29 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C69 H59 Cl O4 P3 Ru), 2(Cl)'
_chemical_formula_sum            'C138 H118 Cl4 O8 P6 Ru2'
_chemical_formula_weight         2434.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   18.0079(6)
_cell_length_b                   18.6935(7)
_cell_length_c                   24.9721(9)
_cell_angle_alpha                95.726(3)
_cell_angle_beta                 110.761(3)
_cell_angle_gamma                102.104(3)
_cell_volume                     7545.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12931
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.02880
_cell_measurement_theta_min      1.8950
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66266
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.569
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)'
_diffrn_measurement_method       ?
_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                20267
_reflns_number_total             26546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         26546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.065
_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)+(0.0386P)²+19.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C11(H11a,H11b), C77(H77a,H77b), C78(H78a,H78b),
 C80(H80a,H80b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), 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), C70(H70), C72(H72), C86(H86), C87(H87), C88(H88), C89(H89),
 C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99),
  C100(H100), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
 C107(H107), C108(H108), C110(H110), C111(H111), C112(H112), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C128(H128),
 C129(H129), C130(H130), C131(H131), C132(H132), C134(H134), C135(H135),
 C136(H136), C137(H137), C138(H138)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C82(H82a,H82b,H82c), C84(H84a,H84b,
 H84c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.96227(2) 0.34482(2) 0.22665(2) 0.01498(8) Uani 1 1 d . . . . .
Cl1 Cl 1.05633(7) 0.47292(6) 0.27494(5) 0.0237(2) Uani 1 1 d . . . . .
P1 P 0.95824(7) 0.32920(7) 0.32091(5) 0.0188(2) Uani 1 1 d . . . . .
P2 P 0.97078(7) 0.36535(6) 0.13424(5) 0.0177(2) Uani 1 1 d . . . . .
P3 P 1.14131(7) 0.19178(6) 0.25288(5) 0.0189(3) Uani 1 1 d . . . . .
O1 O 0.5783(2) 0.0590(2) 0.13185(15) 0.0402(9) Uani 1 1 d . . . . .
O2 O 0.6940(2) 0.1181(2) 0.20686(14) 0.0416(10) Uani 1 1 d . . . . .
O3 O 0.5937(3) 0.1317(3) 0.01608(17) 0.0610(13) Uani 1 1 d . . . . .
O4 O 0.6401(2) 0.0330(2) 0.03913(15) 0.0454(10) Uani 1 1 d . . . . .
C1 C 1.0634(2) 0.3065(2) 0.25085(18) 0.0178(9) Uani 1 1 d . . . . .
H1 H 1.1149 0.3389 0.2726 0.021 Uiso 1 1 calc R . . . .
C2 C 1.0557(2) 0.2312(2) 0.23477(18) 0.0170(9) Uani 1 1 d . . . . .
C3 C 0.9738(2) 0.1897(2) 0.20101(18) 0.0179(9) Uani 1 1 d . . . . .
H3 H 0.9591 0.1389 0.1860 0.021 Uiso 1 1 calc R . . . .
C4 C 0.9182(2) 0.2318(2) 0.19253(17) 0.0167(9) Uani 1 1 d . . . . .
C5 C 0.8324(2) 0.2028(2) 0.16214(17) 0.0165(9) Uani 1 1 d . . . . .
C6 C 0.7884(3) 0.2550(3) 0.16078(18) 0.0203(10) Uani 1 1 d . . . . .
C7 C 0.8381(3) 0.3252(3) 0.18912(18) 0.0201(10) Uani 1 1 d . . . . .
C8 C 0.8541(3) 0.4001(3) 0.2048(2) 0.0258(11) Uani 1 1 d . . . . .
H8A H 0.8404 0.4189 0.2367 0.031 Uiso 1 1 calc R . . . .
H8B H 0.8467 0.4292 0.1741 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7776(2) 0.1269(3) 0.1307(2) 0.0235(10) Uani 1 1 d . . . . .
H9A H 0.7867 0.0905 0.1557 0.028 Uiso 1 1 calc R . . . .
H9B H 0.7871 0.1111 0.0960 0.028 Uiso 1 1 calc R . . . .
C10 C 0.6886(3) 0.1369(3) 0.11422(19) 0.0247(11) Uani 1 1 d . . . . .
C11 C 0.6975(3) 0.2230(3) 0.1271(2) 0.0315(12) Uani 1 1 d . . . . .
H11A H 0.6790 0.2419 0.0911 0.038 Uiso 1 1 calc R . . . .
H11B H 0.6664 0.2344 0.1500 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6466(3) 0.0990(3) 0.1507(2) 0.0247(11) Uani 1 1 d . . . . .
C13 C 0.6585(3) 0.0869(4) 0.2469(2) 0.0470(15) Uani 1 1 d . . . . .
H13A H 0.6481 0.0336 0.2394 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.6078 0.1001 0.2410 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.6965 0.1066 0.2864 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.6340(3) 0.1021(3) 0.0503(2) 0.0342(13) Uani 1 1 d . . . . .
C15 C 0.5925(4) -0.0096(4) -0.0196(2) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.6221 0.0028 -0.0442 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.5404 0.0020 -0.0347 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.5836 -0.0619 -0.0188 0.096 Uiso 1 1 calc GR . . . .
C16 C 0.8708(3) 0.3576(3) 0.3285(2) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.8788(3) 0.4338(3) 0.3437(2) 0.0335(12) Uani 1 1 d . . . . .
H17 H 0.9299 0.4677 0.3548 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8116(4) 0.4589(3) 0.3424(3) 0.0450(15) Uani 1 1 d . . . . .
H18 H 0.8178 0.5095 0.3531 0.054 Uiso 1 1 calc R . . . .
C19 C 0.7366(4) 0.4101(4) 0.3255(3) 0.0581(19) Uani 1 1 d . . . . .
H19 H 0.6914 0.4275 0.3242 0.070 Uiso 1 1 calc R . . . .
C20 C 0.7269(4) 0.3348(4) 0.3102(3) 0.0547(17) Uani 1 1 d . . . . .
H20 H 0.6754 0.3014 0.2988 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7940(3) 0.3090(3) 0.3119(3) 0.0384(13) Uani 1 1 d . . . . .
H21 H 0.7874 0.2581 0.3018 0.046 Uiso 1 1 calc R . . . .
C22 C 1.0430(3) 0.3844(3) 0.38799(19) 0.0226(10) Uani 1 1 d . . . . .
C23 C 1.0281(3) 0.3987(3) 0.4386(2) 0.0378(13) Uani 1 1 d . . . . .
H23 H 0.9748 0.3829 0.4373 0.045 Uiso 1 1 calc R . . . .
C24 C 1.0910(4) 0.4357(3) 0.4905(2) 0.0418(14) Uani 1 1 d . . . . .
H24 H 1.0801 0.4450 0.5238 0.050 Uiso 1 1 calc R . . . .
C25 C 1.1699(3) 0.4590(3) 0.4930(2) 0.0403(14) Uani 1 1 d . . . . .
H25 H 1.2121 0.4841 0.5282 0.048 Uiso 1 1 calc R . . . .
C26 C 1.1868(3) 0.4458(3) 0.4451(2) 0.0311(12) Uani 1 1 d . . . . .
H26 H 1.2406 0.4615 0.4476 0.037 Uiso 1 1 calc R . . . .
C27 C 1.1232(3) 0.4084(3) 0.3912(2) 0.0276(11) Uani 1 1 d . . . . .
H27 H 1.1349 0.3998 0.3581 0.033 Uiso 1 1 calc R . . . .
C28 C 0.9493(3) 0.2354(2) 0.33838(19) 0.0195(10) Uani 1 1 d . . . . .
C29 C 1.0057(3) 0.2218(3) 0.3883(2) 0.0280(11) Uani 1 1 d . . . . .
H29 H 1.0505 0.2606 0.4127 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9968(3) 0.1514(3) 0.4024(2) 0.0329(12) Uani 1 1 d . . . . .
H30 H 1.0353 0.1435 0.4361 0.040 Uiso 1 1 calc R . . . .
C31 C 0.9310(3) 0.0934(3) 0.3668(2) 0.0349(12) Uani 1 1 d . . . . .
H31 H 0.9238 0.0468 0.3771 0.042 Uiso 1 1 calc R . . . .
C32 C 0.8761(3) 0.1044(3) 0.3160(2) 0.0301(11) Uani 1 1 d . . . . .
H32 H 0.8328 0.0648 0.2911 0.036 Uiso 1 1 calc R . . . .
C33 C 0.8852(3) 0.1747(3) 0.3016(2) 0.0246(11) Uani 1 1 d . . . . .
H33 H 0.8479 0.1815 0.2669 0.030 Uiso 1 1 calc R . . . .
C34 C 0.9509(2) 0.4510(2) 0.10814(19) 0.0191(10) Uani 1 1 d . . . . .
C35 C 0.9514(3) 0.5122(3) 0.1448(2) 0.0243(11) Uani 1 1 d . . . . .
H35 H 0.9624 0.5108 0.1839 0.029 Uiso 1 1 calc R . . . .
C36 C 0.9355(3) 0.5759(3) 0.1234(2) 0.0261(11) Uani 1 1 d . . . . .
H36 H 0.9357 0.6165 0.1483 0.031 Uiso 1 1 calc R . . . .
C37 C 0.9193(3) 0.5789(3) 0.0655(2) 0.0300(12) Uani 1 1 d . . . . .
H37 H 0.9071 0.6209 0.0512 0.036 Uiso 1 1 calc R . . . .
C38 C 0.9211(3) 0.5198(3) 0.0289(2) 0.0268(11) Uani 1 1 d . . . . .
H38 H 0.9122 0.5225 -0.0098 0.032 Uiso 1 1 calc R . . . .
C39 C 0.9365(3) 0.4562(3) 0.04991(19) 0.0243(11) Uani 1 1 d . . . . .
H39 H 0.9372 0.4162 0.0249 0.029 Uiso 1 1 calc R . . . .
C40 C 1.0699(3) 0.3704(3) 0.1280(2) 0.0230(10) Uani 1 1 d . . . . .
C41 C 1.0777(3) 0.3453(3) 0.0762(2) 0.0280(11) Uani 1 1 d . . . . .
H41 H 1.0308 0.3218 0.0431 0.034 Uiso 1 1 calc R . . . .
C42 C 1.1554(3) 0.3550(3) 0.0736(2) 0.0380(13) Uani 1 1 d . . . . .
H42 H 1.1603 0.3370 0.0392 0.046 Uiso 1 1 calc R . . . .
C43 C 1.2248(3) 0.3915(3) 0.1221(3) 0.0398(14) Uani 1 1 d . . . . .
H43 H 1.2766 0.3987 0.1204 0.048 Uiso 1 1 calc R . . . .
C44 C 1.2176(3) 0.4173(3) 0.1732(2) 0.0335(12) Uani 1 1 d . . . . .
H44 H 1.2645 0.4423 0.2057 0.040 Uiso 1 1 calc R . . . .
C45 C 1.1411(3) 0.4062(2) 0.1765(2) 0.0237(10) Uani 1 1 d . . . . .
H45 H 1.1372 0.4228 0.2115 0.028 Uiso 1 1 calc R . . . .
C46 C 0.8953(3) 0.2930(3) 0.07321(19) 0.0249(11) Uani 1 1 d . . . . .
C47 C 0.8174(3) 0.3017(3) 0.0437(2) 0.0328(12) Uani 1 1 d . . . . .
H47 H 0.8049 0.3461 0.0527 0.039 Uiso 1 1 calc R . . . .
C48 C 0.7573(3) 0.2434(4) 0.0003(2) 0.0507(17) Uani 1 1 d . . . . .
H48 H 0.7048 0.2490 -0.0189 0.061 Uiso 1 1 calc R . . . .
C49 C 0.7754(5) 0.1785(4) -0.0139(3) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.7360 0.1409 -0.0437 0.072 Uiso 1 1 calc R . . . .
C50 C 0.8522(5) 0.1691(3) 0.0163(3) 0.0541(18) Uani 1 1 d . . . . .
H50 H 0.8642 0.1245 0.0074 0.065 Uiso 1 1 calc R . . . .
C51 C 0.9109(4) 0.2251(3) 0.0591(2) 0.0355(13) Uani 1 1 d . . . . .
H51 H 0.9622 0.2178 0.0794 0.043 Uiso 1 1 calc R . . . .
C52 C 1.1489(3) 0.1545(3) 0.1861(2) 0.0226(10) Uani 1 1 d . . . . .
C53 C 1.1350(3) 0.1946(3) 0.1418(2) 0.0342(12) Uani 1 1 d . . . . .
H53 H 1.1231 0.2402 0.1471 0.041 Uiso 1 1 calc R . . . .
C54 C 1.1387(4) 0.1668(3) 0.0889(2) 0.0453(15) Uani 1 1 d . . . . .
H54 H 1.1302 0.1939 0.0590 0.054 Uiso 1 1 calc R . . . .
C55 C 1.1551(4) 0.0989(4) 0.0819(3) 0.0495(16) Uani 1 1 d . . . . .
H55 H 1.1570 0.0797 0.0467 0.059 Uiso 1 1 calc R . . . .
C56 C 1.1687(4) 0.0588(3) 0.1260(3) 0.0505(16) Uani 1 1 d . . . . .
H56 H 1.1797 0.0128 0.1205 0.061 Uiso 1 1 calc R . . . .
C57 C 1.1662(3) 0.0866(3) 0.1788(2) 0.0367(13) Uani 1 1 d . . . . .
H57 H 1.1760 0.0597 0.2088 0.044 Uiso 1 1 calc R . . . .
C58 C 1.1327(3) 0.1180(3) 0.2934(2) 0.0232(10) Uani 1 1 d . . . . .
C59 C 1.0584(3) 0.0774(3) 0.2912(2) 0.0322(12) Uani 1 1 d . . . . .
H59 H 1.0104 0.0905 0.2711 0.039 Uiso 1 1 calc R . . . .
C60 C 1.0548(3) 0.0167(3) 0.3191(3) 0.0417(14) Uani 1 1 d . . . . .
H60 H 1.0041 -0.0106 0.3172 0.050 Uiso 1 1 calc R . . . .
C61 C 1.1240(4) -0.0033(3) 0.3490(3) 0.0443(15) Uani 1 1 d . . . . .
H61 H 1.1212 -0.0443 0.3671 0.053 Uiso 1 1 calc R . . . .
C62 C 1.1990(4) 0.0389(4) 0.3519(3) 0.0597(19) Uani 1 1 d . . . . .
H62 H 1.2472 0.0270 0.3734 0.072 Uiso 1 1 calc R . . . .
C63 C 1.2031(3) 0.0978(3) 0.3237(3) 0.0501(16) Uani 1 1 d . . . . .
H63 H 1.2537 0.1245 0.3250 0.060 Uiso 1 1 calc R . . . .
C64 C 1.2310(3) 0.2639(2) 0.29711(19) 0.0196(10) Uani 1 1 d . . . . .
C65 C 1.2841(3) 0.3015(3) 0.2744(2) 0.0252(11) Uani 1 1 d . . . . .
H65 H 1.2758 0.2870 0.2355 0.030 Uiso 1 1 calc R . . . .
C66 C 1.3500(3) 0.3610(3) 0.3099(2) 0.0327(12) Uani 1 1 d . . . . .
H66 H 1.3861 0.3862 0.2948 0.039 Uiso 1 1 calc R . . . .
C67 C 1.3618(3) 0.3828(3) 0.3678(2) 0.0321(12) Uani 1 1 d . . . . .
H67 H 1.4055 0.4230 0.3913 0.038 Uiso 1 1 calc R . . . .
C68 C 1.3093(3) 0.3453(3) 0.3903(2) 0.0308(12) Uani 1 1 d . . . . .
H68 H 1.3182 0.3596 0.4293 0.037 Uiso 1 1 calc R . . . .
C69 C 1.2435(3) 0.2864(3) 0.3556(2) 0.0285(11) Uani 1 1 d . . . . .
H69 H 1.2075 0.2618 0.3709 0.034 Uiso 1 1 calc R . . . .
Ru2 Ru 0.44971(2) 0.37098(2) 0.72352(2) 0.01582(8) Uani 1 1 d . . . . .
Cl2 Cl 0.54561(7) 0.49823(6) 0.76746(5) 0.0249(3) Uani 1 1 d . . . . .
P4 P 0.45274(7) 0.36272(7) 0.82076(5) 0.0216(3) Uani 1 1 d . . . . .
P5 P 0.45579(7) 0.38304(6) 0.63004(5) 0.0176(2) Uani 1 1 d . . . . .
P6 P 0.62833(7) 0.21827(6) 0.74675(5) 0.0190(2) Uani 1 1 d . . . . .
O5 O 0.1077(2) 0.0843(3) 0.54707(19) 0.0652(14) Uani 1 1 d . . . . .
O6 O 0.0296(2) 0.1246(2) 0.58829(15) 0.0432(10) Uani 1 1 d . . . . .
O7 O 0.1449(2) 0.0913(2) 0.70634(16) 0.0420(9) Uani 1 1 d . . . . .
O8 O 0.1440(2) 0.2109(2) 0.72243(16) 0.0395(9) Uani 1 1 d . . . . .
C70 C 0.5499(3) 0.3329(2) 0.74235(17) 0.0178(9) Uani 1 1 d . . . . .
H70 H 0.6020 0.3661 0.7584 0.021 Uiso 1 1 calc R . . . .
C71 C 0.5416(2) 0.2562(2) 0.73131(18) 0.0177(9) Uani 1 1 d . . . . .
C72 C 0.4583(3) 0.2139(2) 0.70654(18) 0.0188(10) Uani 1 1 d . . . . .
H72 H 0.4428 0.1621 0.6973 0.023 Uiso 1 1 calc R . . . .
C73 C 0.4024(3) 0.2559(2) 0.69739(18) 0.0190(10) Uani 1 1 d . . . . .
C74 C 0.3156(3) 0.2274(2) 0.67147(18) 0.0197(10) Uani 1 1 d . . . . .
C75 C 0.2748(3) 0.2830(2) 0.66570(19) 0.0200(10) Uani 1 1 d . . . . .
C76 C 0.3256(3) 0.3532(3) 0.68794(19) 0.0239(11) Uani 1 1 d . . . . .
C77 C 0.3431(3) 0.4274(3) 0.6994(2) 0.0271(11) Uani 1 1 d . . . . .
H77A H 0.3314 0.4505 0.7310 0.033 Uiso 1 1 calc R . . . .
H77B H 0.3348 0.4530 0.6667 0.033 Uiso 1 1 calc R . . . .
C78 C 0.2559(3) 0.1516(3) 0.6476(2) 0.0277(11) Uani 1 1 d . . . . .
H78A H 0.2692 0.1180 0.6746 0.033 Uiso 1 1 calc R . . . .
H78B H 0.2554 0.1302 0.6104 0.033 Uiso 1 1 calc R . . . .
C79 C 0.1716(3) 0.1681(3) 0.6404(2) 0.0260(11) Uani 1 1 d . . . . .
C80 C 0.1827(3) 0.2511(3) 0.6333(2) 0.0265(11) Uani 1 1 d . . . . .
H80A H 0.1654 0.2554 0.5926 0.032 Uiso 1 1 calc R . . . .
H80B H 0.1522 0.2754 0.6510 0.032 Uiso 1 1 calc R . . . .
C81 C 0.1011(3) 0.1191(3) 0.5864(2) 0.0325(12) Uani 1 1 d . . . . .
C82 C -0.0443(3) 0.0856(4) 0.5387(2) 0.0535(17) Uani 1 1 d . . . . .
H82A H -0.0394 0.0987 0.5037 0.080 Uiso 1 1 calc GR . . . .
H82B H -0.0907 0.0991 0.5429 0.080 Uiso 1 1 calc GR . . . .
H82C H -0.0518 0.0328 0.5366 0.080 Uiso 1 1 calc GR . . . .
C83 C 0.1521(3) 0.1521(3) 0.6936(2) 0.0284(11) Uani 1 1 d . . . . .
C84 C 0.1231(4) 0.2007(4) 0.7732(3) 0.0562(17) Uani 1 1 d . . . . .
H84A H 0.0712 0.1642 0.7611 0.084 Uiso 1 1 calc GR . . . .
H84B H 0.1194 0.2472 0.7907 0.084 Uiso 1 1 calc GR . . . .
H84C H 0.1651 0.1840 0.8010 0.084 Uiso 1 1 calc GR . . . .
C85 C 0.3792(3) 0.4055(3) 0.8374(2) 0.0303(12) Uani 1 1 d . . . . .
C86 C 0.3896(4) 0.4809(3) 0.8373(2) 0.0403(14) Uani 1 1 d . . . . .
H86 H 0.4331 0.5079 0.8296 0.048 Uiso 1 1 calc R . . . .
C87 C 0.3342(4) 0.5167(4) 0.8489(3) 0.0572(18) Uani 1 1 d . . . . .
H87 H 0.3399 0.5670 0.8477 0.069 Uiso 1 1 calc R . . . .
C88 C 0.2720(4) 0.4771(4) 0.8619(2) 0.0483(17) Uani 1 1 d . . . . .
H88 H 0.2351 0.5010 0.8691 0.058 Uiso 1 1 calc R . . . .
C89 C 0.2627(3) 0.4031(4) 0.8645(2) 0.0498(17) Uani 1 1 d . . . . .
H89 H 0.2210 0.3775 0.8746 0.060 Uiso 1 1 calc R . . . .
C90 C 0.3154(3) 0.3665(3) 0.8520(2) 0.0393(14) Uani 1 1 d . . . . .
H90 H 0.3088 0.3161 0.8533 0.047 Uiso 1 1 calc R . . . .
C91 C 0.5470(3) 0.4092(3) 0.8851(2) 0.0269(11) Uani 1 1 d . . . . .
C92 C 0.6246(3) 0.4221(3) 0.8833(2) 0.0287(11) Uani 1 1 d . . . . .
H92 H 0.6297 0.4120 0.8477 0.034 Uiso 1 1 calc R . . . .
C93 C 0.6944(3) 0.4499(3) 0.9336(2) 0.0372(13) Uani 1 1 d . . . . .
H93 H 0.7463 0.4580 0.9321 0.045 Uiso 1 1 calc R . . . .
C94 C 0.6867(3) 0.4654(4) 0.9862(2) 0.0486(16) Uani 1 1 d . . . . .
H94 H 0.7335 0.4847 1.0201 0.058 Uiso 1 1 calc R . . . .
C95 C 0.6102(4) 0.4524(4) 0.9887(2) 0.0523(17) Uani 1 1 d . . . . .
H95 H 0.6054 0.4622 1.0244 0.063 Uiso 1 1 calc R . . . .
C96 C 0.5403(3) 0.4247(3) 0.9381(2) 0.0426(15) Uani 1 1 d . . . . .
H96 H 0.4885 0.4166 0.9398 0.051 Uiso 1 1 calc R . . . .
C97 C 0.4303(3) 0.2692(3) 0.83816(19) 0.0271(11) Uani 1 1 d . . . . .
C98 C 0.3552(3) 0.2180(3) 0.8066(2) 0.0333(12) Uani 1 1 d . . . . .
H98 H 0.3167 0.2307 0.7755 0.040 Uiso 1 1 calc R . . . .
C99 C 0.3360(4) 0.1483(3) 0.8203(2) 0.0411(14) Uani 1 1 d . . . . .
H99 H 0.2851 0.1149 0.7985 0.049 Uiso 1 1 calc R . . . .
C100 C 0.3919(4) 0.1285(3) 0.8658(2) 0.0432(14) Uani 1 1 d . . . . .
H100 H 0.3790 0.0819 0.8753 0.052 Uiso 1 1 calc R . . . .
C101 C 0.4676(4) 0.1780(3) 0.8976(2) 0.0454(15) Uani 1 1 d . . . . .
H101 H 0.5056 0.1647 0.9287 0.054 Uiso 1 1 calc R . . . .
C102 C 0.4874(3) 0.2473(3) 0.8836(2) 0.0333(12) Uani 1 1 d . . . . .
H102 H 0.5392 0.2797 0.9046 0.040 Uiso 1 1 calc R . . . .
C103 C 0.4411(2) 0.4686(2) 0.60088(18) 0.0180(9) Uani 1 1 d . . . . .
C104 C 0.4311(3) 0.4689(3) 0.54240(19) 0.0227(10) Uani 1 1 d . . . . .
H104 H 0.4345 0.4276 0.5202 0.027 Uiso 1 1 calc R . . . .
C105 C 0.4162(3) 0.5300(3) 0.5178(2) 0.0243(11) Uani 1 1 d . . . . .
H105 H 0.4084 0.5294 0.4789 0.029 Uiso 1 1 calc R . . . .
C106 C 0.4130(3) 0.5928(3) 0.5515(2) 0.0295(11) Uani 1 1 d . . . . .
H106 H 0.4019 0.6337 0.5348 0.035 Uiso 1 1 calc R . . . .
C107 C 0.4264(3) 0.5939(3) 0.6094(2) 0.0268(11) Uani 1 1 d . . . . .
H107 H 0.4257 0.6362 0.6320 0.032 Uiso 1 1 calc R . . . .
C108 C 0.4409(3) 0.5325(2) 0.6344(2) 0.0214(10) Uani 1 1 d . . . . .
H108 H 0.4504 0.5341 0.6736 0.026 Uiso 1 1 calc R . . . .
C109 C 0.5542(3) 0.3804(3) 0.6235(2) 0.0228(10) Uani 1 1 d . . . . .
C110 C 0.5633(3) 0.3312(3) 0.5822(2) 0.0335(12) Uani 1 1 d . . . . .
H110 H 0.5177 0.2951 0.5555 0.040 Uiso 1 1 calc R . . . .
C111 C 0.6404(4) 0.3362(4) 0.5809(3) 0.0454(15) Uani 1 1 d . . . . .
H111 H 0.6467 0.3014 0.5546 0.054 Uiso 1 1 calc R . . . .
C112 C 0.7080(4) 0.3917(4) 0.6178(3) 0.0491(17) Uani 1 1 d . . . . .
H112 H 0.7591 0.3956 0.6156 0.059 Uiso 1 1 calc R . . . .
C113 C 0.6990(3) 0.4412(4) 0.6581(3) 0.0451(15) Uani 1 1 d . . . . .
H113 H 0.7444 0.4788 0.6833 0.054 Uiso 1 1 calc R . . . .
C114 C 0.6225(3) 0.4357(3) 0.6616(2) 0.0322(12) Uani 1 1 d . . . . .
H114 H 0.6173 0.4690 0.6894 0.039 Uiso 1 1 calc R . . . .
C115 C 0.3737(3) 0.3111(2) 0.57225(19) 0.0213(10) Uani 1 1 d . . . . .
C116 C 0.2996(3) 0.3264(3) 0.5418(2) 0.0279(11) Uani 1 1 d . . . . .
H116 H 0.2946 0.3746 0.5488 0.033 Uiso 1 1 calc R . . . .
C117 C 0.2334(3) 0.2725(3) 0.5016(2) 0.0424(14) Uani 1 1 d . . . . .
H117 H 0.1844 0.2842 0.4818 0.051 Uiso 1 1 calc R . . . .
C118 C 0.2402(4) 0.2009(4) 0.4908(2) 0.0497(17) Uani 1 1 d . . . . .
H118 H 0.1959 0.1643 0.4632 0.060 Uiso 1 1 calc R . . . .
C119 C 0.3116(4) 0.1837(3) 0.5206(3) 0.0507(17) Uani 1 1 d . . . . .
H119 H 0.3159 0.1353 0.5132 0.061 Uiso 1 1 calc R . . . .
C120 C 0.3786(3) 0.2378(3) 0.5621(2) 0.0330(12) Uani 1 1 d . . . . .
H120 H 0.4264 0.2251 0.5831 0.040 Uiso 1 1 calc R . . . .
C121 C 0.6464(3) 0.1870(3) 0.6830(2) 0.0279(11) Uani 1 1 d . . . . .
C122 C 0.5808(4) 0.1461(4) 0.6338(2) 0.0549(17) Uani 1 1 d . . . . .
H122 H 0.5270 0.1419 0.6308 0.066 Uiso 1 1 calc R . . . .
C123 C 0.5966(5) 0.1111(4) 0.5884(3) 0.077(2) Uani 1 1 d . . . . .
H123 H 0.5532 0.0821 0.5552 0.092 Uiso 1 1 calc R . . . .
C124 C 0.6771(5) 0.1196(4) 0.5928(3) 0.070(2) Uani 1 1 d . . . . .
H124 H 0.6873 0.0965 0.5624 0.084 Uiso 1 1 calc R . . . .
C125 C 0.7397(4) 0.1605(4) 0.6399(3) 0.063(2) Uani 1 1 d . . . . .
H125 H 0.7933 0.1669 0.6419 0.076 Uiso 1 1 calc R . . . .
C126 C 0.7256(4) 0.1933(3) 0.6858(3) 0.0440(14) Uani 1 1 d . . . . .
H126 H 0.7700 0.2202 0.7193 0.053 Uiso 1 1 calc R . . . .
C127 C 0.6144(3) 0.1375(3) 0.7791(2) 0.0243(11) Uani 1 1 d . . . . .
C128 C 0.5610(3) 0.1252(3) 0.8075(2) 0.0330(12) Uani 1 1 d . . . . .
H128 H 0.5316 0.1597 0.8108 0.040 Uiso 1 1 calc R . . . .
C129 C 0.5512(3) 0.0621(3) 0.8309(2) 0.0395(13) Uani 1 1 d . . . . .
H129 H 0.5150 0.0540 0.8499 0.047 Uiso 1 1 calc R . . . .
C130 C 0.5936(4) 0.0116(3) 0.8265(2) 0.0446(15) Uani 1 1 d . . . . .
H130 H 0.5861 -0.0311 0.8422 0.054 Uiso 1 1 calc R . . . .
C131 C 0.6474(5) 0.0229(3) 0.7991(3) 0.064(2) Uani 1 1 d . . . . .
H131 H 0.6769 -0.0117 0.7966 0.076 Uiso 1 1 calc R . . . .
C132 C 0.6578(4) 0.0853(3) 0.7755(3) 0.0497(16) Uani 1 1 d . . . . .
H132 H 0.6944 0.0929 0.7569 0.060 Uiso 1 1 calc R . . . .
C133 C 0.7185(3) 0.2887(3) 0.7949(2) 0.0222(10) Uani 1 1 d . . . . .
C134 C 0.7569(3) 0.3442(3) 0.7736(2) 0.0293(11) Uani 1 1 d . . . . .
H134 H 0.7362 0.3445 0.7338 0.035 Uiso 1 1 calc R . . . .
C135 C 0.8254(3) 0.3990(3) 0.8104(3) 0.0372(13) Uani 1 1 d . . . . .
H135 H 0.8515 0.4356 0.7956 0.045 Uiso 1 1 calc R . . . .
C136 C 0.8546(3) 0.3988(3) 0.8687(3) 0.0422(15) Uani 1 1 d . . . . .
H136 H 0.9006 0.4360 0.8938 0.051 Uiso 1 1 calc R . . . .
C137 C 0.8172(3) 0.3446(3) 0.8913(2) 0.0446(15) Uani 1 1 d . . . . .
H137 H 0.8377 0.3456 0.9313 0.054 Uiso 1 1 calc R . . . .
C138 C 0.7486(3) 0.2880(3) 0.8542(2) 0.0336(12) Uani 1 1 d . . . . .
H138 H 0.7235 0.2507 0.8690 0.040 Uiso 1 1 calc R . . . .
Cl3 Cl 0.60836(9) 0.19935(9) 0.35458(7) 0.0541(4) Uani 1 1 d . . . . .
Cl4 Cl 1.13866(11) 0.24282(10) -0.07557(8) 0.0765(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.5163(11) . ?
Ru1 P1 2.4251(12) . ?
Ru1 P2 2.4288(12) . ?
Ru1 C1 2.012(4) . ?
Ru1 C4 2.068(4) . ?
Ru1 C7 2.028(4) . ?
Ru1 C8 2.316(4) . ?
P1 C16 1.827(4) . ?
P1 C22 1.839(4) . ?
P1 C28 1.836(5) . ?
P2 C34 1.844(5) . ?
P2 C40 1.830(4) . ?
P2 C46 1.830(4) . ?
P3 C2 1.782(4) . ?
P3 C52 1.804(5) . ?
P3 C58 1.802(5) . ?
P3 C64 1.781(4) . ?
O1 C12 1.195(5) . ?
O2 C12 1.322(5) . ?
O2 C13 1.468(6) . ?
O3 C14 1.176(6) . ?
O4 C14 1.331(7) . ?
O4 C15 1.453(6) . ?
C1 C2 1.388(6) . ?
C2 C3 1.412(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.412(6) . ?
C5 C6 1.375(6) . ?
C5 C9 1.498(6) . ?
C6 C7 1.378(6) . ?
C6 C11 1.503(6) . ?
C7 C8 1.356(6) . ?
C9 C10 1.565(6) . ?
C10 C11 1.572(7) . ?
C10 C12 1.515(7) . ?
C10 C14 1.533(6) . ?
C16 C17 1.400(7) . ?
C16 C21 1.380(7) . ?
C17 C18 1.377(7) . ?
C18 C19 1.356(8) . ?
C19 C20 1.379(8) . ?
C20 C21 1.380(7) . ?
C22 C23 1.394(7) . ?
C22 C27 1.390(6) . ?
C23 C24 1.376(7) . ?
C24 C25 1.371(8) . ?
C25 C26 1.347(7) . ?
C26 C27 1.413(6) . ?
C28 C29 1.388(6) . ?
C28 C33 1.399(6) . ?
C29 C30 1.387(7) . ?
C30 C31 1.376(7) . ?
C31 C32 1.370(7) . ?
C32 C33 1.387(7) . ?
C34 C35 1.389(6) . ?
C34 C39 1.401(6) . ?
C35 C36 1.395(7) . ?
C36 C37 1.379(7) . ?
C37 C38 1.376(7) . ?
C38 C39 1.389(7) . ?
C40 C41 1.397(6) . ?
C40 C45 1.391(6) . ?
C41 C42 1.398(7) . ?
C42 C43 1.379(8) . ?
C43 C44 1.377(7) . ?
C44 C45 1.381(6) . ?
C46 C47 1.387(7) . ?
C46 C51 1.393(7) . ?
C47 C48 1.404(7) . ?
C48 C49 1.364(9) . ?
C49 C50 1.380(9) . ?
C50 C51 1.367(7) . ?
C52 C53 1.376(7) . ?
C52 C57 1.380(7) . ?
C53 C54 1.402(7) . ?
C54 C55 1.369(8) . ?
C55 C56 1.374(9) . ?
C56 C57 1.386(8) . ?
C58 C59 1.373(7) . ?
C58 C63 1.377(7) . ?
C59 C60 1.390(7) . ?
C60 C61 1.358(8) . ?
C61 C62 1.386(8) . ?
C62 C63 1.369(8) . ?
C64 C65 1.383(6) . ?
C64 C69 1.401(6) . ?
C65 C66 1.392(6) . ?
C66 C67 1.389(7) . ?
C67 C68 1.372(7) . ?
C68 C69 1.379(6) . ?
Ru2 Cl2 2.5015(11) . ?
Ru2 P4 2.4308(12) . ?
Ru2 P5 2.4057(12) . ?
Ru2 C70 1.997(4) . ?
Ru2 C73 2.082(4) . ?
Ru2 C76 2.030(4) . ?
Ru2 C77 2.306(5) . ?
P4 C85 1.825(5) . ?
P4 C91 1.840(4) . ?
P4 C97 1.840(5) . ?
P5 C103 1.852(5) . ?
P5 C109 1.846(4) . ?
P5 C115 1.828(4) . ?
P6 C71 1.783(4) . ?
P6 C121 1.801(5) . ?
P6 C127 1.795(5) . ?
P6 C133 1.795(4) . ?
O5 C81 1.177(6) . ?
O6 C81 1.331(6) . ?
O6 C82 1.442(6) . ?
O7 C83 1.203(6) . ?
O8 C83 1.316(6) . ?
O8 C84 1.462(7) . ?
C70 C71 1.400(6) . ?
C71 C72 1.416(6) . ?
C72 C73 1.374(6) . ?
C73 C74 1.418(6) . ?
C74 C75 1.385(6) . ?
C74 C78 1.502(6) . ?
C75 C76 1.363(6) . ?
C75 C80 1.517(6) . ?
C76 C77 1.334(7) . ?
C78 C79 1.563(6) . ?
C79 C80 1.559(7) . ?
C79 C81 1.524(6) . ?
C79 C83 1.532(7) . ?
C85 C86 1.384(7) . ?
C85 C90 1.408(8) . ?
C86 C87 1.404(8) . ?
C87 C88 1.366(9) . ?
C88 C89 1.370(9) . ?
C89 C90 1.381(7) . ?
C91 C92 1.384(7) . ?
C91 C96 1.379(7) . ?
C92 C93 1.381(6) . ?
C93 C94 1.377(7) . ?
C94 C95 1.372(8) . ?
C95 C96 1.386(7) . ?
C97 C98 1.385(7) . ?
C97 C102 1.398(7) . ?
C98 C99 1.385(7) . ?
C99 C100 1.368(8) . ?
C100 C101 1.379(8) . ?
C101 C102 1.383(8) . ?
C103 C104 1.407(6) . ?
C103 C108 1.389(6) . ?
C104 C105 1.382(6) . ?
C105 C106 1.398(7) . ?
C106 C107 1.376(7) . ?
C107 C108 1.389(6) . ?
C109 C110 1.390(7) . ?
C109 C114 1.388(7) . ?
C110 C111 1.386(7) . ?
C111 C112 1.375(9) . ?
C112 C113 1.374(8) . ?
C113 C114 1.393(7) . ?
C115 C116 1.388(6) . ?
C115 C120 1.393(7) . ?
C116 C117 1.375(7) . ?
C117 C118 1.377(8) . ?
C118 C119 1.362(9) . ?
C119 C120 1.395(7) . ?
C121 C122 1.377(7) . ?
C121 C126 1.382(7) . ?
C122 C123 1.398(9) . ?
C123 C124 1.387(10) . ?
C124 C125 1.325(9) . ?
C125 C126 1.374(8) . ?
C127 C128 1.380(7) . ?
C127 C132 1.386(7) . ?
C128 C129 1.374(7) . ?
C129 C130 1.352(7) . ?
C130 C131 1.364(8) . ?
C131 C132 1.366(8) . ?
C133 C134 1.381(7) . ?
C133 C138 1.387(7) . ?
C134 C135 1.376(7) . ?
C135 C136 1.363(8) . ?
C136 C137 1.376(8) . ?
C137 C138 1.395(7) . ?

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 Ru1 Cl1 87.68(4) . . ?
P1 Ru1 P2 177.59(4) . . ?
P2 Ru1 Cl1 89.93(4) . . ?
C1 Ru1 Cl1 87.30(12) . . ?
C1 Ru1 P1 86.69(12) . . ?
C1 Ru1 P2 92.87(12) . . ?
C1 Ru1 C4 75.73(17) . . ?
C1 Ru1 C7 149.93(18) . . ?
C1 Ru1 C8 174.30(17) . . ?
C4 Ru1 Cl1 162.89(12) . . ?
C4 Ru1 P1 93.43(12) . . ?
C4 Ru1 P2 88.76(12) . . ?
C4 Ru1 C8 109.91(16) . . ?
C7 Ru1 Cl1 122.69(13) . . ?
C7 Ru1 P1 92.08(12) . . ?
C7 Ru1 P2 89.48(12) . . ?
C7 Ru1 C4 74.36(17) . . ?
C7 Ru1 C8 35.61(17) . . ?
C8 Ru1 Cl1 87.10(12) . . ?
C8 Ru1 P1 92.02(13) . . ?
C8 Ru1 P2 88.18(13) . . ?
C16 P1 Ru1 110.00(15) . . ?
C16 P1 C22 101.0(2) . . ?
C16 P1 C28 105.4(2) . . ?
C22 P1 Ru1 119.80(16) . . ?
C28 P1 Ru1 117.90(14) . . ?
C28 P1 C22 100.6(2) . . ?
C34 P2 Ru1 119.09(15) . . ?
C40 P2 Ru1 117.00(15) . . ?
C40 P2 C34 99.5(2) . . ?
C46 P2 Ru1 111.92(15) . . ?
C46 P2 C34 101.7(2) . . ?
C46 P2 C40 105.6(2) . . ?
C2 P3 C52 108.4(2) . . ?
C2 P3 C58 113.2(2) . . ?
C58 P3 C52 108.5(2) . . ?
C64 P3 C2 107.7(2) . . ?
C64 P3 C52 111.2(2) . . ?
C64 P3 C58 107.9(2) . . ?
C12 O2 C13 116.4(4) . . ?
C14 O4 C15 117.5(5) . . ?
C2 C1 Ru1 119.4(3) . . ?
C1 C2 P3 123.1(3) . . ?
C1 C2 C3 113.4(4) . . ?
C3 C2 P3 123.5(3) . . ?
C4 C3 C2 113.2(4) . . ?
C3 C4 Ru1 118.2(3) . . ?
C3 C4 C5 124.1(4) . . ?
C5 C4 Ru1 117.8(3) . . ?
C4 C5 C9 134.2(4) . . ?
C6 C5 C4 113.9(4) . . ?
C6 C5 C9 112.0(4) . . ?
C5 C6 C7 112.6(4) . . ?
C5 C6 C11 112.8(4) . . ?
C7 C6 C11 134.5(4) . . ?
C6 C7 Ru1 121.4(3) . . ?
C8 C7 Ru1 83.8(3) . . ?
C8 C7 C6 154.4(4) . . ?
C7 C8 Ru1 60.5(2) . . ?
C5 C9 C10 104.0(4) . . ?
C9 C10 C11 106.8(3) . . ?
C12 C10 C9 111.3(4) . . ?
C12 C10 C11 109.1(4) . . ?
C12 C10 C14 106.6(4) . . ?
C14 C10 C9 111.6(4) . . ?
C14 C10 C11 111.5(4) . . ?
C6 C11 C10 103.0(4) . . ?
O1 C12 O2 123.6(5) . . ?
O1 C12 C10 125.0(4) . . ?
O2 C12 C10 111.4(4) . . ?
O3 C14 O4 125.0(5) . . ?
O3 C14 C10 125.9(5) . . ?
O4 C14 C10 109.1(4) . . ?
C17 C16 P1 118.3(4) . . ?
C21 C16 P1 122.9(4) . . ?
C21 C16 C17 118.1(4) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 120.3(5) . . ?
C18 C19 C20 120.3(5) . . ?
C19 C20 C21 119.8(6) . . ?
C16 C21 C20 120.8(5) . . ?
C23 C22 P1 119.3(4) . . ?
C27 C22 P1 122.2(4) . . ?
C27 C22 C23 118.3(4) . . ?
C24 C23 C22 121.0(5) . . ?
C25 C24 C23 120.1(5) . . ?
C26 C25 C24 120.7(5) . . ?
C25 C26 C27 120.4(5) . . ?
C22 C27 C26 119.5(5) . . ?
C29 C28 P1 121.6(3) . . ?
C29 C28 C33 117.2(4) . . ?
C33 C28 P1 121.2(3) . . ?
C30 C29 C28 121.3(4) . . ?
C31 C30 C29 120.1(5) . . ?
C32 C31 C30 119.9(5) . . ?
C31 C32 C33 120.0(5) . . ?
C32 C33 C28 121.3(4) . . ?
C35 C34 P2 122.1(4) . . ?
C35 C34 C39 118.1(4) . . ?
C39 C34 P2 119.8(3) . . ?
C34 C35 C36 120.5(4) . . ?
C37 C36 C35 120.3(5) . . ?
C38 C37 C36 120.1(5) . . ?
C37 C38 C39 119.7(4) . . ?
C38 C39 C34 121.2(4) . . ?
C41 C40 P2 123.5(4) . . ?
C45 C40 P2 117.9(3) . . ?
C45 C40 C41 118.3(4) . . ?
C40 C41 C42 120.6(5) . . ?
C43 C42 C41 119.7(5) . . ?
C44 C43 C42 120.0(5) . . ?
C43 C44 C45 120.5(5) . . ?
C44 C45 C40 120.8(5) . . ?
C47 C46 P2 120.0(4) . . ?
C47 C46 C51 118.2(4) . . ?
C51 C46 P2 121.4(4) . . ?
C46 C47 C48 119.9(5) . . ?
C49 C48 C47 120.5(6) . . ?
C48 C49 C50 119.7(5) . . ?
C51 C50 C49 120.3(6) . . ?
C50 C51 C46 121.4(6) . . ?
C53 C52 P3 118.4(3) . . ?
C53 C52 C57 120.5(5) . . ?
C57 C52 P3 121.0(4) . . ?
C52 C53 C54 120.1(5) . . ?
C55 C54 C53 118.8(6) . . ?
C54 C55 C56 121.0(5) . . ?
C55 C56 C57 120.3(5) . . ?
C52 C57 C56 119.2(5) . . ?
C59 C58 P3 122.6(3) . . ?
C59 C58 C63 119.0(5) . . ?
C63 C58 P3 118.2(4) . . ?
C58 C59 C60 120.1(5) . . ?
C61 C60 C59 121.1(5) . . ?
C60 C61 C62 118.5(5) . . ?
C63 C62 C61 120.9(5) . . ?
C62 C63 C58 120.5(5) . . ?
C65 C64 P3 122.0(3) . . ?
C65 C64 C69 119.8(4) . . ?
C69 C64 P3 118.0(4) . . ?
C64 C65 C66 119.7(4) . . ?
C67 C66 C65 119.9(5) . . ?
C68 C67 C66 120.3(5) . . ?
C67 C68 C69 120.4(5) . . ?
C68 C69 C64 119.8(5) . . ?
P4 Ru2 Cl2 86.67(4) . . ?
P5 Ru2 Cl2 90.54(4) . . ?
P5 Ru2 P4 176.41(4) . . ?
C70 Ru2 Cl2 86.87(13) . . ?
C70 Ru2 P4 89.60(12) . . ?
C70 Ru2 P5 87.99(12) . . ?
C70 Ru2 C73 76.26(17) . . ?
C70 Ru2 C76 150.57(19) . . ?
C70 Ru2 C77 173.02(18) . . ?
C73 Ru2 Cl2 162.91(12) . . ?
C73 Ru2 P4 90.51(12) . . ?
C73 Ru2 P5 91.50(12) . . ?
C73 Ru2 C77 109.54(17) . . ?
C76 Ru2 Cl2 122.53(14) . . ?
C76 Ru2 P4 93.35(13) . . ?
C76 Ru2 P5 90.06(13) . . ?
C76 Ru2 C73 74.44(18) . . ?
C76 Ru2 C77 35.12(17) . . ?
C77 Ru2 Cl2 87.48(12) . . ?
C77 Ru2 P4 94.16(13) . . ?
C77 Ru2 P5 87.98(13) . . ?
C85 P4 Ru2 112.60(16) . . ?
C85 P4 C91 100.1(2) . . ?
C85 P4 C97 103.8(2) . . ?
C91 P4 Ru2 119.85(17) . . ?
C97 P4 Ru2 117.71(15) . . ?
C97 P4 C91 100.2(2) . . ?
C103 P5 Ru2 119.67(14) . . ?
C109 P5 Ru2 116.00(15) . . ?
C109 P5 C103 99.4(2) . . ?
C115 P5 Ru2 110.73(15) . . ?
C115 P5 C103 101.5(2) . . ?
C115 P5 C109 107.9(2) . . ?
C71 P6 C121 113.8(2) . . ?
C71 P6 C127 111.0(2) . . ?
C71 P6 C133 108.7(2) . . ?
C127 P6 C121 105.1(2) . . ?
C133 P6 C121 107.8(2) . . ?
C133 P6 C127 110.4(2) . . ?
C81 O6 C82 117.4(4) . . ?
C83 O8 C84 117.0(4) . . ?
C71 C70 Ru2 119.9(3) . . ?
C70 C71 P6 122.3(3) . . ?
C70 C71 C72 112.6(4) . . ?
C72 C71 P6 125.1(3) . . ?
C73 C72 C71 114.3(4) . . ?
C72 C73 Ru2 116.9(3) . . ?
C72 C73 C74 125.4(4) . . ?
C74 C73 Ru2 117.7(3) . . ?
C73 C74 C78 136.2(4) . . ?
C75 C74 C73 112.7(4) . . ?
C75 C74 C78 111.1(4) . . ?
C74 C75 C80 111.3(4) . . ?
C76 C75 C74 114.0(4) . . ?
C76 C75 C80 134.6(4) . . ?
C75 C76 Ru2 121.2(3) . . ?
C77 C76 Ru2 83.8(3) . . ?
C77 C76 C75 154.9(4) . . ?
C76 C77 Ru2 61.1(3) . . ?
C74 C78 C79 103.0(4) . . ?
C80 C79 C78 105.2(4) . . ?
C81 C79 C78 112.2(4) . . ?
C81 C79 C80 109.1(4) . . ?
C81 C79 C83 107.7(4) . . ?
C83 C79 C78 109.0(4) . . ?
C83 C79 C80 113.9(4) . . ?
C75 C80 C79 101.7(4) . . ?
O5 C81 O6 124.2(5) . . ?
O5 C81 C79 126.1(5) . . ?
O6 C81 C79 109.6(4) . . ?
O7 C83 O8 125.0(5) . . ?
O7 C83 C79 122.0(5) . . ?
O8 C83 C79 113.0(4) . . ?
C86 C85 P4 117.2(4) . . ?
C86 C85 C90 119.2(5) . . ?
C90 C85 P4 123.6(4) . . ?
C85 C86 C87 119.8(6) . . ?
C88 C87 C86 119.7(6) . . ?
C87 C88 C89 121.4(6) . . ?
C88 C89 C90 119.8(6) . . ?
C89 C90 C85 120.0(6) . . ?
C92 C91 P4 122.4(4) . . ?
C96 C91 P4 118.3(4) . . ?
C96 C91 C92 119.0(4) . . ?
C93 C92 C91 120.8(5) . . ?
C94 C93 C92 119.5(5) . . ?
C95 C94 C93 120.4(5) . . ?
C94 C95 C96 120.0(5) . . ?
C91 C96 C95 120.3(5) . . ?
C98 C97 P4 120.7(4) . . ?
C98 C97 C102 117.5(5) . . ?
C102 C97 P4 121.8(4) . . ?
C99 C98 C97 121.6(5) . . ?
C100 C99 C98 120.0(5) . . ?
C99 C100 C101 119.7(6) . . ?
C100 C101 C102 120.4(5) . . ?
C101 C102 C97 120.7(5) . . ?
C104 C103 P5 118.2(3) . . ?
C108 C103 P5 123.0(3) . . ?
C108 C103 C104 118.9(4) . . ?
C105 C104 C103 120.4(4) . . ?
C104 C105 C106 119.9(4) . . ?
C107 C106 C105 119.7(4) . . ?
C106 C107 C108 120.7(4) . . ?
C107 C108 C103 120.2(4) . . ?
C110 C109 P5 125.4(4) . . ?
C114 C109 P5 115.4(4) . . ?
C114 C109 C110 119.1(4) . . ?
C111 C110 C109 119.9(5) . . ?
C112 C111 C110 121.1(5) . . ?
C113 C112 C111 119.2(5) . . ?
C112 C113 C114 120.7(6) . . ?
C109 C114 C113 120.0(5) . . ?
C116 C115 P5 119.6(3) . . ?
C116 C115 C120 117.7(4) . . ?
C120 C115 P5 122.3(4) . . ?
C117 C116 C115 122.0(5) . . ?
C116 C117 C118 119.6(5) . . ?
C119 C118 C117 119.9(5) . . ?
C118 C119 C120 120.8(6) . . ?
C115 C120 C119 120.0(5) . . ?
C122 C121 P6 119.2(4) . . ?
C122 C121 C126 119.4(5) . . ?
C126 C121 P6 120.7(4) . . ?
C121 C122 C123 118.6(6) . . ?
C124 C123 C122 120.0(6) . . ?
C125 C124 C123 120.8(6) . . ?
C124 C125 C126 120.1(6) . . ?
C125 C126 C121 121.0(6) . . ?
C128 C127 P6 121.9(4) . . ?
C128 C127 C132 118.4(5) . . ?
C132 C127 P6 119.7(4) . . ?
C129 C128 C127 120.0(5) . . ?
C130 C129 C128 120.6(5) . . ?
C129 C130 C131 120.4(6) . . ?
C130 C131 C132 119.7(5) . . ?
C131 C132 C127 120.8(6) . . ?
C134 C133 P6 120.6(4) . . ?
C134 C133 C138 120.0(5) . . ?
C138 C133 P6 119.4(4) . . ?
C135 C134 C133 120.9(5) . . ?
C136 C135 C134 119.2(5) . . ?
C135 C136 C137 121.2(5) . . ?
C136 C137 C138 120.0(5) . . ?
C133 C138 C137 118.6(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2005482'
loop_
_audit_author_name
_audit_author_address
'Fanping Huang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C63 H51 Cl O Os P3, 3(C H2 Cl2), B1 F4'
_chemical_formula_sum            'C66 H57 B Cl7 F4 O Os P3'
_chemical_formula_weight         1484.18
_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'

_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                   13.7995(6)
_cell_length_b                   15.4786(6)
_cell_length_c                   18.2124(7)
_cell_angle_alpha                65.1950(10)
_cell_angle_beta                 73.6760(10)
_cell_angle_gamma                78.0050(10)
_cell_volume                     3370.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11818
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.282688
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42713
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                10565
_reflns_number_total             11805
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11805
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.051
_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)+(0.0598P)²+4.3797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1179
_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
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F2-F4 \\sim F2A-F4A
 with sigma of 0.04
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 F3-B1 \\sim F3A-B1A
 with sigma of 0.02
 F2-B1 \\sim F2A-B1A
 with sigma of 0.02
 F1-B1 \\sim F1A-B1A
 with sigma of 0.02
 B1-F4 \\sim B1A-F4A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F1A, F2A, F3A, F4A, B1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(B1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(C3SB)=Sof(H3SC)=Sof(H3SD)=1-FVAR(2)
 Sof(Cl6S)=Sof(Cl7S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C3SB(H3SC,H3SD)
5.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.79146(2) -0.14026(2) 0.70371(2) 0.03042(8) Uani 1 1 d . . . . .
Cl1 Cl 0.88222(9) -0.00090(8) 0.61328(8) 0.0375(3) Uani 1 1 d . . . . .
Cl1S Cl 0.6153(2) 0.13747(16) 0.84470(15) 0.0974(7) Uani 1 1 d . . . . .
Cl2S Cl 0.7272(2) 0.30039(17) 0.78577(17) 0.1127(9) Uani 1 1 d . . . . .
Cl4S Cl 0.57803(18) 0.47836(17) 0.85492(15) 0.0968(7) Uani 1 1 d . . . . .
Cl5S Cl 0.3959(3) 0.5662(2) 0.9321(2) 0.1419(12) Uani 1 1 d . . . . .
P1 P 0.67055(9) -0.07368(9) 0.61650(8) 0.0329(3) Uani 1 1 d . . . . .
P2 P 0.92068(10) -0.19107(9) 0.78291(8) 0.0343(3) Uani 1 1 d . . . . .
P3 P 0.90112(10) -0.38978(9) 0.60514(8) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.5117(4) -0.2564(4) 0.9819(3) 0.0851(17) Uani 1 1 d . . . . .
C1 C 0.8657(4) -0.2194(3) 0.6350(3) 0.0320(10) Uani 1 1 d . . . . .
H1 H 0.9138 -0.1921 0.5850 0.038 Uiso 1 1 calc R . . . .
C1S C 0.6091(8) 0.2573(6) 0.8333(6) 0.092(3) Uani 1 1 d . . . . .
H1SA H 0.5591 0.2974 0.7995 0.111 Uiso 1 1 calc R . . . .
H1SB H 0.5860 0.2614 0.8885 0.111 Uiso 1 1 calc R . . . .
C2 C 0.8458(4) -0.3131(3) 0.6614(3) 0.0345(11) Uani 1 1 d . . . . .
C2S C 0.4490(7) 0.4723(7) 0.9040(6) 0.097(3) Uani 1 1 d . . . . .
H2SA H 0.4115 0.4697 0.8660 0.116 Uiso 1 1 calc R . . . .
H2SB H 0.4417 0.4123 0.9540 0.116 Uiso 1 1 calc R . . . .
C3 C 0.7748(4) -0.3444(4) 0.7376(3) 0.0369(11) Uani 1 1 d . . . . .
H3 H 0.7560 -0.4079 0.7649 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7353(4) -0.2736(4) 0.7686(3) 0.0344(11) Uani 1 1 d . . . . .
C5 C 0.6597(4) -0.2863(4) 0.8419(3) 0.0446(13) Uani 1 1 d . . . . .
H5 H 0.6303 -0.3444 0.8762 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6337(4) -0.2030(4) 0.8575(3) 0.0458(13) Uani 1 1 d . . . . .
C7 C 0.6964(4) -0.1325(4) 0.7922(4) 0.0413(12) Uani 1 1 d . . . . .
C8 C 0.5578(6) -0.1896(5) 0.9281(4) 0.0654(19) Uani 1 1 d . . . . .
C9 C 0.5433(8) -0.0933(6) 0.9317(6) 0.113(4) Uani 1 1 d . . . . .
H9A H 0.5871 -0.0508 0.8830 0.170 Uiso 1 1 calc R . . . .
H9B H 0.4722 -0.0669 0.9324 0.170 Uiso 1 1 calc R . . . .
H9C H 0.5609 -0.0989 0.9822 0.170 Uiso 1 1 calc R . . . .
C10 C 0.5519(4) -0.1294(4) 0.6623(3) 0.0388(11) Uani 1 1 d . . . . .
C11 C 0.4616(4) -0.0796(4) 0.6881(4) 0.0523(14) Uani 1 1 d . . . . .
H11 H 0.4606 -0.0143 0.6787 0.063 Uiso 1 1 calc R . . . .
C12 C 0.3740(5) -0.1244(5) 0.7272(5) 0.0673(19) Uani 1 1 d . . . . .
H12 H 0.3132 -0.0898 0.7451 0.081 Uiso 1 1 calc R . . . .
C13 C 0.3737(5) -0.2188(5) 0.7405(4) 0.0675(19) Uani 1 1 d . . . . .
H13 H 0.3130 -0.2493 0.7675 0.081 Uiso 1 1 calc R . . . .
C14 C 0.4617(5) -0.2685(5) 0.7145(4) 0.0567(16) Uani 1 1 d . . . . .
H14 H 0.4615 -0.3332 0.7225 0.068 Uiso 1 1 calc R . . . .
C15 C 0.5506(4) -0.2250(4) 0.6768(3) 0.0446(13) Uani 1 1 d . . . . .
H15 H 0.6115 -0.2607 0.6606 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6302(3) 0.0533(4) 0.5928(3) 0.0352(11) Uani 1 1 d . . . . .
C17 C 0.6230(4) 0.0914(4) 0.6507(4) 0.0432(12) Uani 1 1 d . . . . .
H17 H 0.6440 0.0524 0.7011 0.052 Uiso 1 1 calc R . . . .
C18 C 0.5851(5) 0.1869(4) 0.6359(4) 0.0544(15) Uani 1 1 d . . . . .
H18 H 0.5788 0.2123 0.6765 0.065 Uiso 1 1 calc R . . . .
C19 C 0.5573(4) 0.2435(4) 0.5627(4) 0.0561(16) Uani 1 1 d . . . . .
H19 H 0.5322 0.3085 0.5523 0.067 Uiso 1 1 calc R . . . .
C20 C 0.5650(4) 0.2075(4) 0.5038(4) 0.0479(13) Uani 1 1 d . . . . .
H20 H 0.5458 0.2477 0.4529 0.058 Uiso 1 1 calc R . . . .
C21 C 0.6012(4) 0.1121(4) 0.5187(3) 0.0417(12) Uani 1 1 d . . . . .
H21 H 0.6060 0.0870 0.4781 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7154(4) -0.0801(4) 0.5139(3) 0.0365(11) Uani 1 1 d . . . . .
C23 C 0.8004(4) -0.0331(4) 0.4615(3) 0.0427(12) Uani 1 1 d . . . . .
H23 H 0.8331 0.0001 0.4797 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8365(4) -0.0348(4) 0.3835(3) 0.0488(14) Uani 1 1 d . . . . .
H24 H 0.8935 -0.0018 0.3479 0.059 Uiso 1 1 calc R . . . .
C25 C 0.7909(5) -0.0842(4) 0.3567(4) 0.0515(14) Uani 1 1 d . . . . .
H25 H 0.8166 -0.0855 0.3030 0.062 Uiso 1 1 calc R . . . .
C26 C 0.7076(5) -0.1316(5) 0.4087(4) 0.0527(15) Uani 1 1 d . . . . .
H26 H 0.6764 -0.1663 0.3907 0.063 Uiso 1 1 calc R . . . .
C27 C 0.6696(4) -0.1288(4) 0.4860(4) 0.0446(13) Uani 1 1 d . . . . .
H27 H 0.6114 -0.1605 0.5207 0.054 Uiso 1 1 calc R . . . .
C28 C 0.8846(4) -0.2846(4) 0.8856(3) 0.0450(13) Uani 1 1 d . . . . .
C29 C 0.8473(5) -0.2599(5) 0.9546(4) 0.0606(17) Uani 1 1 d . . . . .
H29 H 0.8453 -0.1958 0.9491 0.073 Uiso 1 1 calc R . . . .
C30 C 0.8131(6) -0.3304(6) 1.0315(4) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.7884 -0.3143 1.0789 0.091 Uiso 1 1 calc R . . . .
C31 C 0.8146(7) -0.4229(6) 1.0398(5) 0.082(2) Uani 1 1 d . . . . .
H31 H 0.7899 -0.4700 1.0925 0.099 Uiso 1 1 calc R . . . .
C32 C 0.8512(6) -0.4475(5) 0.9728(5) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.8531 -0.5119 0.9792 0.095 Uiso 1 1 calc R . . . .
C33 C 0.8859(5) -0.3786(4) 0.8951(4) 0.0574(16) Uani 1 1 d . . . . .
H33 H 0.9106 -0.3960 0.8484 0.069 Uiso 1 1 calc R . . . .
C34 C 0.9503(4) -0.0975(4) 0.8068(3) 0.0396(12) Uani 1 1 d . . . . .
C35 C 0.8792(5) -0.0204(4) 0.8103(3) 0.0459(13) Uani 1 1 d . . . . .
H35 H 0.8168 -0.0124 0.7946 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8992(6) 0.0457(5) 0.8370(4) 0.0612(17) Uani 1 1 d . . . . .
H36 H 0.8505 0.0983 0.8395 0.073 Uiso 1 1 calc R . . . .
C37 C 0.9899(6) 0.0340(5) 0.8596(4) 0.0629(18) Uani 1 1 d . . . . .
H37 H 1.0034 0.0785 0.8781 0.075 Uiso 1 1 calc R . . . .
C38 C 1.0601(5) -0.0407(5) 0.8557(4) 0.0646(18) Uani 1 1 d . . . . .
H38 H 1.1223 -0.0483 0.8716 0.078 Uiso 1 1 calc R . . . .
C39 C 1.0415(5) -0.1059(5) 0.8287(4) 0.0531(15) Uani 1 1 d . . . . .
H39 H 1.0918 -0.1571 0.8251 0.064 Uiso 1 1 calc R . . . .
C40 C 1.0424(4) -0.2388(4) 0.7350(3) 0.0380(11) Uani 1 1 d . . . . .
C41 C 1.0785(4) -0.1947(4) 0.6502(3) 0.0407(12) Uani 1 1 d . . . . .
H41 H 1.0412 -0.1387 0.6193 0.049 Uiso 1 1 calc R . . . .
C42 C 1.1679(4) -0.2305(4) 0.6093(4) 0.0452(13) Uani 1 1 d . . . . .
H42 H 1.1915 -0.1991 0.5512 0.054 Uiso 1 1 calc R . . . .
C43 C 1.2225(4) -0.3127(4) 0.6540(4) 0.0497(14) Uani 1 1 d . . . . .
H43 H 1.2822 -0.3393 0.6263 0.060 Uiso 1 1 calc R . . . .
C44 C 1.1899(4) -0.3555(4) 0.7387(4) 0.0536(15) Uani 1 1 d . . . . .
H44 H 1.2289 -0.4104 0.7693 0.064 Uiso 1 1 calc R . . . .
C45 C 1.1016(4) -0.3201(4) 0.7798(4) 0.0455(13) Uani 1 1 d . . . . .
H45 H 1.0804 -0.3503 0.8383 0.055 Uiso 1 1 calc R . . . .
C46 C 1.0027(4) -0.3345(4) 0.5209(3) 0.0396(12) Uani 1 1 d . . . . .
C47 C 0.9792(4) -0.2495(4) 0.4579(4) 0.0457(13) Uani 1 1 d . . . . .
H47 H 0.9106 -0.2230 0.4585 0.055 Uiso 1 1 calc R . . . .
C48 C 1.0559(5) -0.2035(4) 0.3942(4) 0.0526(15) Uani 1 1 d . . . . .
H48 H 1.0400 -0.1449 0.3512 0.063 Uiso 1 1 calc R . . . .
C49 C 1.1562(5) -0.2427(5) 0.3929(4) 0.0602(18) Uani 1 1 d . . . . .
H49 H 1.2089 -0.2107 0.3490 0.072 Uiso 1 1 calc R . . . .
C50 C 1.1794(5) -0.3268(5) 0.4543(5) 0.0619(18) Uani 1 1 d . . . . .
H50 H 1.2481 -0.3536 0.4526 0.074 Uiso 1 1 calc R . . . .
C51 C 1.1026(4) -0.3740(4) 0.5200(4) 0.0484(14) Uani 1 1 d . . . . .
H51 H 1.1188 -0.4322 0.5633 0.058 Uiso 1 1 calc R . . . .
C52 C 0.8051(4) -0.4103(4) 0.5661(3) 0.0393(12) Uani 1 1 d . . . . .
C53 C 0.8181(5) -0.3921(4) 0.4830(4) 0.0501(14) Uani 1 1 d . . . . .
H53 H 0.8791 -0.3692 0.4451 0.060 Uiso 1 1 calc R . . . .
C54 C 0.7414(5) -0.4073(5) 0.4552(4) 0.0601(17) Uani 1 1 d . . . . .
H54 H 0.7500 -0.3946 0.3981 0.072 Uiso 1 1 calc R . . . .
C55 C 0.6533(5) -0.4407(5) 0.5101(5) 0.067(2) Uani 1 1 d . . . . .
H55 H 0.6012 -0.4508 0.4908 0.080 Uiso 1 1 calc R . . . .
C56 C 0.6402(5) -0.4594(6) 0.5923(5) 0.069(2) Uani 1 1 d . . . . .
H56 H 0.5793 -0.4829 0.6299 0.083 Uiso 1 1 calc R . . . .
C57 C 0.7157(4) -0.4442(5) 0.6210(4) 0.0580(16) Uani 1 1 d . . . . .
H57 H 0.7063 -0.4569 0.6781 0.070 Uiso 1 1 calc R . . . .
C58 C 0.9506(4) -0.5000(4) 0.6748(3) 0.0394(12) Uani 1 1 d . . . . .
C59 C 0.9400(4) -0.5889(4) 0.6761(4) 0.0473(13) Uani 1 1 d . . . . .
H59 H 0.9033 -0.5921 0.6404 0.057 Uiso 1 1 calc R . . . .
C60 C 0.9833(5) -0.6718(4) 0.7296(4) 0.0621(17) Uani 1 1 d . . . . .
H60 H 0.9757 -0.7322 0.7312 0.074 Uiso 1 1 calc R . . . .
C61 C 1.0372(7) -0.6670(5) 0.7801(5) 0.078(2) Uani 1 1 d . . . . .
H61 H 1.0660 -0.7243 0.8172 0.094 Uiso 1 1 calc R . . . .
C62 C 1.0502(6) -0.5800(5) 0.7780(5) 0.072(2) Uani 1 1 d . . . . .
H62 H 1.0895 -0.5777 0.8123 0.086 Uiso 1 1 calc R . . . .
C63 C 1.0066(5) -0.4964(5) 0.7263(4) 0.0584(16) Uani 1 1 d . . . . .
H63 H 1.0146 -0.4366 0.7257 0.070 Uiso 1 1 calc R . . . .
Cl6S Cl 0.726(3) 0.8708(17) 0.2033(15) 0.285(14) Uani 0.395(14) 1 d . . P A 1
Cl7S Cl 0.713(3) 0.9072(10) 0.0524(7) 0.252(12) Uani 0.395(14) 1 d . . P A 1
F1 F 1.2901(11) -0.6079(13) 0.7506(10) 0.174(8) Uani 0.606(13) 1 d D . P B 1
F2 F 1.4582(11) -0.6422(11) 0.7097(13) 0.150(8) Uani 0.606(13) 1 d D . P B 1
F3 F 1.3960(17) -0.5259(14) 0.7566(11) 0.159(8) Uani 0.606(13) 1 d D . P B 1
F4 F 1.3854(10) -0.5111(9) 0.6362(6) 0.139(5) Uani 0.606(13) 1 d D . P B 1
C3S C 0.673(2) 0.848(3) 0.163(3) 0.107(13) Uani 0.395(14) 1 d . . P A 1
H3SA H 0.5996 0.8660 0.1800 0.128 Uiso 0.395(14) 1 calc R . P A 1
H3SB H 0.6831 0.7775 0.1779 0.128 Uiso 0.395(14) 1 calc R . P A 1
B1 B 1.3813(11) -0.5768(17) 0.7137(8) 0.063(5) Uani 0.606(13) 1 d D . P B 1
Cl2 Cl 0.7947(4) 0.8886(4) 0.0730(4) 0.102(2) Uani 0.605(14) 1 d . . P A 2
Cl3 Cl 0.6507(6) 0.9124(7) 0.2106(4) 0.148(3) Uani 0.605(14) 1 d . . P A 2
F1A F 1.3896(13) -0.6437(13) 0.8039(9) 0.124(6) Uani 0.394(13) 1 d D U P B 2
F2A F 1.4039(16) -0.4950(13) 0.7167(13) 0.086(5) Uani 0.394(13) 1 d D U P B 2
F3A F 1.2886(13) -0.5715(16) 0.7122(13) 0.108(6) Uani 0.394(13) 1 d D U P B 2
F4A F 1.4483(16) -0.6068(16) 0.6686(12) 0.102(6) Uani 0.394(13) 1 d D U P B 2
C3SB C 0.670(4) 0.855(3) 0.143(2) 0.25(3) Uani 0.605(14) 1 d . . P A 2
H3SC H 0.6155 0.8770 0.1119 0.297 Uiso 0.605(14) 1 calc R . P A 2
H3SD H 0.6718 0.7847 0.1739 0.297 Uiso 0.605(14) 1 calc R . P A 2
B1A B 1.384(2) -0.579(2) 0.7277(15) 0.084(6) Uani 0.394(13) 1 d D U P B 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 2.4324(12) . ?
Os1 P1 2.4020(13) . ?
Os1 P2 2.4063(13) . ?
Os1 C1 2.040(5) . ?
Os1 C4 2.088(5) . ?
Os1 C7 1.800(6) . ?
Cl1S C1S 1.764(8) . ?
Cl2S C1S 1.739(9) . ?
Cl4S C2S 1.755(9) . ?
Cl5S C2S 1.698(9) . ?
P1 C10 1.827(5) . ?
P1 C16 1.824(5) . ?
P1 C22 1.833(5) . ?
P2 C28 1.829(6) . ?
P2 C34 1.824(5) . ?
P2 C40 1.825(5) . ?
P3 C2 1.801(5) . ?
P3 C46 1.800(5) . ?
P3 C52 1.805(5) . ?
P3 C58 1.781(6) . ?
O1 C8 1.227(8) . ?
C1 C2 1.384(7) . ?
C2 C3 1.411(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.411(7) . ?
C5 C6 1.390(8) . ?
C6 C7 1.441(8) . ?
C6 C8 1.473(8) . ?
C8 C9 1.488(9) . ?
C10 C11 1.394(8) . ?
C10 C15 1.392(7) . ?
C11 C12 1.378(8) . ?
C12 C13 1.379(10) . ?
C13 C14 1.373(10) . ?
C14 C15 1.383(8) . ?
C16 C17 1.382(7) . ?
C16 C21 1.391(7) . ?
C17 C18 1.398(8) . ?
C18 C19 1.363(9) . ?
C19 C20 1.373(9) . ?
C20 C21 1.392(8) . ?
C22 C23 1.399(7) . ?
C22 C27 1.389(7) . ?
C23 C24 1.377(8) . ?
C24 C25 1.379(8) . ?
C25 C26 1.383(9) . ?
C26 C27 1.374(8) . ?
C28 C29 1.395(9) . ?
C28 C33 1.388(8) . ?
C29 C30 1.392(9) . ?
C30 C31 1.372(11) . ?
C31 C32 1.360(11) . ?
C32 C33 1.391(9) . ?
C34 C35 1.390(8) . ?
C34 C39 1.390(8) . ?
C35 C36 1.404(8) . ?
C36 C37 1.380(9) . ?
C37 C38 1.358(10) . ?
C38 C39 1.387(9) . ?
C40 C41 1.387(7) . ?
C40 C45 1.415(8) . ?
C41 C42 1.389(7) . ?
C42 C43 1.388(8) . ?
C43 C44 1.377(9) . ?
C44 C45 1.379(8) . ?
C46 C47 1.385(8) . ?
C46 C51 1.386(7) . ?
C47 C48 1.379(8) . ?
C48 C49 1.390(9) . ?
C49 C50 1.362(10) . ?
C50 C51 1.402(8) . ?
C52 C53 1.382(8) . ?
C52 C57 1.390(8) . ?
C53 C54 1.392(8) . ?
C54 C55 1.374(10) . ?
C55 C56 1.365(10) . ?
C56 C57 1.387(9) . ?
C58 C59 1.404(7) . ?
C58 C63 1.396(8) . ?
C59 C60 1.383(9) . ?
C60 C61 1.368(10) . ?
C61 C62 1.378(10) . ?
C62 C63 1.377(9) . ?
Cl6S C3S 1.36(3) . ?
Cl7S C3S 1.80(4) . ?
F1 B1 1.330(19) . ?
F2 B1 1.31(2) . ?
F3 B1 1.39(2) . ?
F4 B1 1.343(19) . ?
Cl2 C3SB 1.86(4) . ?
Cl3 C3SB 1.73(3) . ?
F1A B1A 1.34(2) . ?
F2A B1A 1.31(3) . ?
F3A B1A 1.40(3) . ?
F4A B1A 1.35(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 Cl1 86.73(4) . . ?
P1 Os1 P2 173.86(4) . . ?
P2 Os1 Cl1 87.19(4) . . ?
C1 Os1 Cl1 94.16(14) . . ?
C1 Os1 P1 89.24(13) . . ?
C1 Os1 P2 92.07(13) . . ?
C1 Os1 C4 74.99(19) . . ?
C4 Os1 Cl1 168.85(14) . . ?
C4 Os1 P1 95.53(14) . . ?
C4 Os1 P2 90.60(14) . . ?
C7 Os1 Cl1 117.86(16) . . ?
C7 Os1 P1 91.63(16) . . ?
C7 Os1 P2 90.45(16) . . ?
C7 Os1 C1 148.0(2) . . ?
C7 Os1 C4 73.1(2) . . ?
C10 P1 Os1 113.41(17) . . ?
C10 P1 C22 105.9(2) . . ?
C16 P1 Os1 114.15(17) . . ?
C16 P1 C10 103.9(2) . . ?
C16 P1 C22 103.4(2) . . ?
C22 P1 Os1 114.94(17) . . ?
C28 P2 Os1 113.22(18) . . ?
C34 P2 Os1 114.24(18) . . ?
C34 P2 C28 102.7(3) . . ?
C34 P2 C40 105.3(2) . . ?
C40 P2 Os1 114.98(17) . . ?
C40 P2 C28 105.1(3) . . ?
C2 P3 C52 109.6(2) . . ?
C46 P3 C2 109.5(2) . . ?
C46 P3 C52 110.2(3) . . ?
C58 P3 C2 107.9(2) . . ?
C58 P3 C46 109.4(2) . . ?
C58 P3 C52 110.2(2) . . ?
C2 C1 Os1 119.8(4) . . ?
Cl2S C1S Cl1S 110.7(5) . . ?
C1 C2 P3 124.8(4) . . ?
C1 C2 C3 113.6(4) . . ?
C3 C2 P3 121.6(4) . . ?
Cl5S C2S Cl4S 113.5(5) . . ?
C4 C3 C2 113.3(4) . . ?
C3 C4 Os1 118.2(4) . . ?
C3 C4 C5 123.9(5) . . ?
C5 C4 Os1 117.9(4) . . ?
C6 C5 C4 111.4(5) . . ?
C5 C6 C7 106.9(5) . . ?
C5 C6 C8 126.6(5) . . ?
C7 C6 C8 126.5(5) . . ?
C6 C7 Os1 130.7(4) . . ?
O1 C8 C6 120.5(6) . . ?
O1 C8 C9 122.7(6) . . ?
C6 C8 C9 116.8(5) . . ?
C11 C10 P1 121.1(4) . . ?
C15 C10 P1 120.6(4) . . ?
C15 C10 C11 118.2(5) . . ?
C12 C11 C10 120.5(6) . . ?
C11 C12 C13 120.6(6) . . ?
C14 C13 C12 119.5(6) . . ?
C13 C14 C15 120.4(6) . . ?
C14 C15 C10 120.7(6) . . ?
C17 C16 P1 120.0(4) . . ?
C17 C16 C21 118.9(5) . . ?
C21 C16 P1 121.0(4) . . ?
C16 C17 C18 120.7(5) . . ?
C19 C18 C17 119.6(6) . . ?
C18 C19 C20 120.8(5) . . ?
C19 C20 C21 120.0(5) . . ?
C16 C21 C20 120.1(5) . . ?
C23 C22 P1 117.8(4) . . ?
C27 C22 P1 123.5(4) . . ?
C27 C22 C23 118.8(5) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 120.7(6) . . ?
C24 C25 C26 119.5(5) . . ?
C27 C26 C25 120.4(5) . . ?
C26 C27 C22 120.6(5) . . ?
C29 C28 P2 119.5(5) . . ?
C33 C28 P2 121.0(5) . . ?
C33 C28 C29 119.3(6) . . ?
C30 C29 C28 119.2(7) . . ?
C31 C30 C29 120.7(7) . . ?
C32 C31 C30 120.4(7) . . ?
C31 C32 C33 120.2(7) . . ?
C28 C33 C32 120.2(7) . . ?
C35 C34 P2 121.0(4) . . ?
C35 C34 C39 118.4(5) . . ?
C39 C34 P2 120.4(4) . . ?
C34 C35 C36 120.2(6) . . ?
C37 C36 C35 119.7(6) . . ?
C38 C37 C36 120.4(6) . . ?
C37 C38 C39 120.4(6) . . ?
C38 C39 C34 120.9(6) . . ?
C41 C40 P2 118.8(4) . . ?
C41 C40 C45 117.9(5) . . ?
C45 C40 P2 123.3(4) . . ?
C40 C41 C42 121.6(5) . . ?
C43 C42 C41 119.5(5) . . ?
C44 C43 C42 119.7(5) . . ?
C43 C44 C45 121.1(6) . . ?
C44 C45 C40 120.0(6) . . ?
C47 C46 P3 118.4(4) . . ?
C47 C46 C51 120.4(5) . . ?
C51 C46 P3 121.1(5) . . ?
C48 C47 C46 119.8(6) . . ?
C47 C48 C49 120.2(6) . . ?
C50 C49 C48 120.2(6) . . ?
C49 C50 C51 120.4(6) . . ?
C46 C51 C50 119.0(6) . . ?
C53 C52 P3 121.5(4) . . ?
C53 C52 C57 119.5(5) . . ?
C57 C52 P3 118.9(4) . . ?
C52 C53 C54 119.7(6) . . ?
C55 C54 C53 120.1(7) . . ?
C56 C55 C54 120.5(6) . . ?
C55 C56 C57 120.1(7) . . ?
C56 C57 C52 120.0(6) . . ?
C59 C58 P3 122.3(4) . . ?
C63 C58 P3 118.1(4) . . ?
C63 C58 C59 119.5(5) . . ?
C60 C59 C58 119.5(6) . . ?
C61 C60 C59 120.2(6) . . ?
C60 C61 C62 120.8(7) . . ?
C63 C62 C61 120.3(6) . . ?
C62 C63 C58 119.7(6) . . ?
Cl6S C3S Cl7S 111(2) . . ?
F1 B1 F3 105.9(15) . . ?
F1 B1 F4 113.1(15) . . ?
F2 B1 F1 117(2) . . ?
F2 B1 F3 110.2(17) . . ?
F2 B1 F4 106.8(13) . . ?
F4 B1 F3 103.5(19) . . ?
Cl3 C3SB Cl2 104(2) . . ?
F1A B1A F3A 111(2) . . ?
F1A B1A F4A 112(2) . . ?
F2A B1A F1A 112(3) . . ?
F2A B1A F3A 109(2) . . ?
F2A B1A F4A 108.7(19) . . ?
F4A B1A F3A 104(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.185 0.252 -0.010 141.4 41.8 ?
2 0.185 0.748 0.010 141.4 42.8 ?

_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_hfp-200702-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2005484'
loop_
_audit_author_name
_audit_author_address
'Fanping Huang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H59 I O2 Os P3, I'
_chemical_formula_sum            'C67 H59 I2 O2 Os P3'
_chemical_formula_weight         1433.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C94 O94 P94 Os94 Cl1 I1 '
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'
I I -0.3257 6.8362 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5224(2)
_cell_length_b                   12.6665(2)
_cell_length_c                   29.5255(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.2220(10)
_cell_angle_gamma                90
_cell_volume                     6770.09(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28570
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.6030
_cell_measurement_theta_min      3.0530
_shelx_estimated_absorpt_T_max   0.203
_shelx_estimated_absorpt_T_min   0.105
_exptl_absorpt_coefficient_mu    11.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46265
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         2.592
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 166.00   0.50    0.20    --   93.75 100.00-158.00  124
  2  ω     61.00 110.00   0.50    0.20    --   93.75-100.00  96.00   98
  3  ω     20.00  55.00   0.50    0.11    --   43.22-100.00  96.00   70
  4  ω     67.00  97.00   0.50    0.20    --   93.75  30.00 150.00   60
  5  ω    117.00 174.00   0.50    0.20    --   93.75  30.00 150.00  114
  6  ω     12.00  37.00   0.50    0.11    --  -43.22  19.00-120.00   50
  7  ω    -31.00  36.00   0.50    0.11    --  -43.22  38.00 -60.00  134
  8  ω    -69.00 -31.00   0.50    0.20    --  -90.25  61.00 -30.00   76
  9  ω    -40.00 -15.00   0.50    0.20    --  -90.25  61.00-150.00   50
 10  ω    -67.00 -26.00   0.50    0.20    --  -90.25  61.00  30.00   82
 11  ω    -51.00 -13.00   0.50    0.20    --  -90.25  45.00 150.00   76
 12  ω    -61.00 -20.00   0.50    0.20    --  -90.25  61.00  60.00   82
 13  ω    -43.00 -17.00   0.50    0.20    --  -90.25  45.00  30.00   52
 14  ω    -39.00 -13.00   0.50    0.20    --  -90.25  45.00-120.00   52
 15  ω    -50.00 -14.00   0.50    0.20    --  -90.25  45.00-150.00   72
 16  ω    -49.00 -23.00   0.50    0.20    --  -90.25 100.00-158.00   52
 17  ω    -72.00 -46.00   0.50    0.11    --  -43.22 100.00-158.00   52
 18  ω    -21.00  25.00   0.50    0.11    --  -43.22 100.00-158.00   92
 19  ω   -114.00 -72.00   0.50    0.11    --  -43.22-125.00-120.00   84
 20  ω   -117.00 -71.00   0.50    0.11    --  -43.22-125.00 -90.00   92
 21  ω   -125.00-100.00   0.50    0.20    --  -90.25-100.00  96.00   50
 22  ω   -111.00 -86.00   0.50    0.11    --  -43.22-125.00 150.00   50
 23  ω   -150.00-112.00   0.50    0.20    --  -90.25 -61.00 120.00   76
 24  ω    -95.00 -66.00   0.50    0.20    --  -90.25 -61.00 120.00   58
 25  ω     32.00  57.00   0.50    0.20    --   93.75 -61.00  90.00   50
 26  ω     24.00  50.00   0.50    0.20    --   93.75 -45.00  30.00   52
 27  ω     22.00  48.00   0.50    0.20    --   93.75 -45.00 -30.00   52
 28  ω     24.00  50.00   0.50    0.20    --   93.75 -45.00 -90.00   52
 29  ω     34.00  71.00   0.50    0.20    --   93.75 -61.00-120.00   74
 30  ω     17.00  49.00   0.50    0.20    --   93.75 -45.00-180.00   64
 31  ω     20.00  50.00   0.50    0.20    --   93.75 -45.00-150.00   60
 32  ω     17.00  42.00   0.50    0.20    --   93.75 -45.00-120.00   50
 33  ω     18.00  51.00   0.50    0.20    --   93.75 -45.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0333075000
_diffrn_orient_matrix_UB_12      0.0074495000
_diffrn_orient_matrix_UB_13      -0.0435141000
_diffrn_orient_matrix_UB_21      0.0705246000
_diffrn_orient_matrix_UB_22      -0.0556002000
_diffrn_orient_matrix_UB_23      0.0261577000
_diffrn_orient_matrix_UB_31      -0.0340509000
_diffrn_orient_matrix_UB_32      -0.1078806000
_diffrn_orient_matrix_UB_33      -0.0165142000
_diffrn_oxdiff_digest_frames     
;
016a0d1304551607e6e1600bc35d56333f02318e272
;
_diffrn_oxdiff_digest_hkl        
;
010f3257b85f1ee9454f53223366cb256e64d5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11055
_reflns_number_total             11456
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.047
_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)+(0.0341P)²+29.0993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
 C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66),
  C67(H67), C63(H63)
2.c Fitted hexagon refined as free rotating group:
 C64(C65,C66,C67,C62,C63)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.51826(2) 0.76755(2) 0.16211(2) 0.00491(5) Uani 1 1 d . . . . .
I1 I 0.57789(2) 0.95538(2) 0.13277(2) 0.01394(7) Uani 1 1 d . . . . .
I2 I 0.23845(2) 0.90748(2) 0.35448(2) 0.02071(7) Uani 1 1 d . . . . .
P1 P 0.53199(5) 0.67855(8) 0.09231(3) 0.00775(19) Uani 1 1 d . . . . .
P2 P 0.50173(5) 0.84946(7) 0.23357(3) 0.00637(18) Uani 1 1 d . . . . .
P3 P 0.26522(5) 0.82098(8) 0.09866(3) 0.00873(19) Uani 1 1 d . . . . .
O1 O 0.64594(14) 0.4967(2) 0.26178(9) 0.0135(6) Uani 1 1 d . . . . .
O2 O 0.55237(14) 0.3827(2) 0.23558(9) 0.0115(6) Uani 1 1 d . . . . .
C1 C 0.4209(2) 0.8287(3) 0.12651(13) 0.0095(8) Uani 1 1 d . . . . .
H1 H 0.4202 0.8925 0.1108 0.011 Uiso 1 1 calc R . . . .
C2 C 0.3554(2) 0.7743(3) 0.12580(13) 0.0090(8) Uani 1 1 d . . . . .
C3 C 0.3653(2) 0.6782(3) 0.15048(13) 0.0095(8) Uani 1 1 d . . . . .
H3 H 0.3266 0.6338 0.1534 0.011 Uiso 1 1 calc R . . . .
C4 C 0.4391(2) 0.6563(3) 0.17011(13) 0.0087(8) Uani 1 1 d . . . . .
C5 C 0.4619(2) 0.5619(3) 0.19428(13) 0.0090(8) Uani 1 1 d . . . . .
H5 H 0.4300 0.5078 0.1984 0.011 Uiso 1 1 calc R . . . .
C6 C 0.5381(2) 0.5592(3) 0.21116(13) 0.0076(7) Uani 1 1 d . . . . .
C7 C 0.5709(2) 0.6498(3) 0.19908(12) 0.0082(7) Uani 1 1 d . . . . .
C8 C 0.6333(2) 0.7103(3) 0.19925(13) 0.0088(8) Uani 1 1 d . . . . .
H8A H 0.6670 0.6868 0.1803 0.011 Uiso 1 1 calc R . . . .
H8B H 0.6564 0.7449 0.2280 0.011 Uiso 1 1 calc R . . . .
C9 C 0.5849(2) 0.4770(3) 0.23905(13) 0.0101(8) Uani 1 1 d . . . . .
C10 C 0.5938(2) 0.2904(3) 0.25931(14) 0.0120(8) Uani 1 1 d . . . . .
C11 C 0.5409(2) 0.1999(3) 0.24314(16) 0.0187(9) Uani 1 1 d . . . . .
H11A H 0.4954 0.2120 0.2530 0.028 Uiso 1 1 calc GR . . . .
H11B H 0.5625 0.1349 0.2562 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.5312 0.1955 0.2099 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.6653(2) 0.2736(4) 0.24233(18) 0.0223(10) Uani 1 1 d . . . . .
H12A H 0.6549 0.2747 0.2091 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.6863 0.2066 0.2532 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.6996 0.3288 0.2541 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.6064(3) 0.3056(4) 0.31135(15) 0.0222(10) Uani 1 1 d . . . . .
H13A H 0.6431 0.3592 0.3209 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.6231 0.2404 0.3267 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.5610 0.3266 0.3195 0.033 Uiso 1 1 calc GR . . . .
C14 C 0.4713(2) 0.7287(3) 0.03943(13) 0.0127(8) Uani 1 1 d . . . . .
C15 C 0.4942(2) 0.8203(4) 0.02069(14) 0.0183(9) Uani 1 1 d . . . . .
H15 H 0.5393 0.8503 0.0345 0.022 Uiso 1 1 calc R . . . .
C16 C 0.4512(3) 0.8677(4) -0.01817(15) 0.0234(10) Uani 1 1 d . . . . .
H16 H 0.4675 0.9288 -0.0304 0.028 Uiso 1 1 calc R . . . .
C17 C 0.3839(2) 0.8232(4) -0.03862(14) 0.0222(10) Uani 1 1 d . . . . .
H17 H 0.3547 0.8548 -0.0646 0.027 Uiso 1 1 calc R . . . .
C18 C 0.3600(2) 0.7328(4) -0.02080(15) 0.0262(11) Uani 1 1 d . . . . .
H18 H 0.3147 0.7035 -0.0347 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4032(2) 0.6845(4) 0.01797(14) 0.0184(9) Uani 1 1 d . . . . .
H19 H 0.3869 0.6228 0.0297 0.022 Uiso 1 1 calc R . . . .
C20 C 0.6198(2) 0.6818(3) 0.07278(14) 0.0120(8) Uani 1 1 d . . . . .
C21 C 0.6243(2) 0.6212(4) 0.03371(14) 0.0174(9) Uani 1 1 d . . . . .
H21 H 0.5828 0.5848 0.0181 0.021 Uiso 1 1 calc R . . . .
C22 C 0.6897(2) 0.6147(4) 0.01806(15) 0.0202(9) Uani 1 1 d . . . . .
H22 H 0.6923 0.5734 -0.0076 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7513(2) 0.6703(4) 0.04103(15) 0.0177(9) Uani 1 1 d . . . . .
H23 H 0.7957 0.6647 0.0312 0.021 Uiso 1 1 calc R . . . .
C24 C 0.7472(2) 0.7339(3) 0.07837(14) 0.0148(9) Uani 1 1 d . . . . .
H24 H 0.7879 0.7733 0.0928 0.018 Uiso 1 1 calc R . . . .
C25 C 0.6817(2) 0.7389(3) 0.09434(14) 0.0118(8) Uani 1 1 d . . . . .
H25 H 0.6794 0.7810 0.1198 0.014 Uiso 1 1 calc R . . . .
C26 C 0.5190(2) 0.5352(3) 0.09625(13) 0.0105(8) Uani 1 1 d . . . . .
C27 C 0.5822(2) 0.4716(3) 0.10854(14) 0.0156(9) Uani 1 1 d . . . . .
H27 H 0.6288 0.5019 0.1120 0.019 Uiso 1 1 calc R . . . .
C28 C 0.5761(3) 0.3644(4) 0.11557(15) 0.0226(10) Uani 1 1 d . . . . .
H28 H 0.6185 0.3234 0.1237 0.027 Uiso 1 1 calc R . . . .
C29 C 0.5074(3) 0.3173(3) 0.11056(15) 0.0224(10) Uani 1 1 d . . . . .
H29 H 0.5036 0.2448 0.1144 0.027 Uiso 1 1 calc R . . . .
C30 C 0.4444(2) 0.3788(4) 0.09976(14) 0.0192(9) Uani 1 1 d . . . . .
H30 H 0.3981 0.3479 0.0969 0.023 Uiso 1 1 calc R . . . .
C31 C 0.4504(2) 0.4874(3) 0.09313(13) 0.0123(8) Uani 1 1 d . . . . .
H31 H 0.4078 0.5285 0.0865 0.015 Uiso 1 1 calc R . . . .
C32 C 0.4773(2) 0.7491(3) 0.27236(13) 0.0085(8) Uani 1 1 d . . . . .
C33 C 0.4041(2) 0.7154(3) 0.26838(14) 0.0122(8) Uani 1 1 d . . . . .
H33 H 0.3660 0.7497 0.2482 0.015 Uiso 1 1 calc R . . . .
C34 C 0.3884(2) 0.6304(4) 0.29464(16) 0.0217(10) Uani 1 1 d . . . . .
H34 H 0.3397 0.6085 0.2919 0.026 Uiso 1 1 calc R . . . .
C35 C 0.4446(3) 0.5781(4) 0.32477(16) 0.0230(10) Uani 1 1 d . . . . .
H35 H 0.4339 0.5211 0.3421 0.028 Uiso 1 1 calc R . . . .
C36 C 0.5175(2) 0.6117(3) 0.32884(15) 0.0170(9) Uani 1 1 d . . . . .
H36 H 0.5555 0.5774 0.3491 0.020 Uiso 1 1 calc R . . . .
C37 C 0.5331(2) 0.6962(3) 0.30267(14) 0.0127(8) Uani 1 1 d . . . . .
H37 H 0.5818 0.7178 0.3055 0.015 Uiso 1 1 calc R . . . .
C38 C 0.5806(2) 0.9146(3) 0.27209(13) 0.0085(8) Uani 1 1 d . . . . .
C39 C 0.6464(2) 0.9389(3) 0.25835(14) 0.0106(8) Uani 1 1 d . . . . .
H39 H 0.6522 0.9199 0.2289 0.013 Uiso 1 1 calc R . . . .
C40 C 0.7032(2) 0.9910(3) 0.28822(14) 0.0125(8) Uani 1 1 d . . . . .
H40 H 0.7469 1.0064 0.2788 0.015 Uiso 1 1 calc R . . . .
C41 C 0.6950(2) 1.0202(3) 0.33207(14) 0.0152(9) Uani 1 1 d . . . . .
H41 H 0.7332 1.0549 0.3521 0.018 Uiso 1 1 calc R . . . .
C42 C 0.6294(2) 0.9974(3) 0.34604(14) 0.0140(8) Uani 1 1 d . . . . .
H42 H 0.6235 1.0174 0.3753 0.017 Uiso 1 1 calc R . . . .
C43 C 0.5731(2) 0.9450(3) 0.31633(14) 0.0127(8) Uani 1 1 d . . . . .
H43 H 0.5295 0.9298 0.3259 0.015 Uiso 1 1 calc R . . . .
C44 C 0.4304(2) 0.9514(3) 0.22927(14) 0.0098(8) Uani 1 1 d . . . . .
C45 C 0.4192(2) 1.0210(3) 0.19170(14) 0.0123(8) Uani 1 1 d . . . . .
H45 H 0.4461 1.0124 0.1687 0.015 Uiso 1 1 calc R . . . .
C46 C 0.3685(2) 1.1028(3) 0.18825(15) 0.0149(8) Uani 1 1 d . . . . .
H46 H 0.3615 1.1483 0.1630 0.018 Uiso 1 1 calc R . . . .
C47 C 0.3282(2) 1.1168(3) 0.22249(16) 0.0191(9) Uani 1 1 d . . . . .
H47 H 0.2939 1.1713 0.2201 0.023 Uiso 1 1 calc R . . . .
C48 C 0.3393(2) 1.0491(3) 0.26028(16) 0.0183(9) Uani 1 1 d . . . . .
H48 H 0.3125 1.0586 0.2833 0.022 Uiso 1 1 calc R . . . .
C49 C 0.3901(2) 0.9673(3) 0.26404(14) 0.0132(8) Uani 1 1 d . . . . .
H49 H 0.3975 0.9228 0.2897 0.016 Uiso 1 1 calc R . . . .
C50 C 0.2223(2) 0.7441(3) 0.04917(14) 0.0138(8) Uani 1 1 d . . . . .
C51 C 0.1847(2) 0.7948(4) 0.00877(15) 0.0215(10) Uani 1 1 d . . . . .
H51 H 0.1842 0.8681 0.0069 0.026 Uiso 1 1 calc R . . . .
C52 C 0.1483(3) 0.7345(5) -0.02839(17) 0.0303(12) Uani 1 1 d . . . . .
H52 H 0.1236 0.7674 -0.0554 0.036 Uiso 1 1 calc R . . . .
C53 C 0.1488(2) 0.6265(5) -0.02540(17) 0.0327(13) Uani 1 1 d . . . . .
H53 H 0.1244 0.5866 -0.0504 0.039 Uiso 1 1 calc R . . . .
C54 C 0.1854(2) 0.5760(4) 0.01472(17) 0.0276(11) Uani 1 1 d . . . . .
H54 H 0.1849 0.5028 0.0166 0.033 Uiso 1 1 calc R . . . .
C55 C 0.2227(2) 0.6350(4) 0.05203(15) 0.0191(9) Uani 1 1 d . . . . .
H55 H 0.2478 0.6014 0.0788 0.023 Uiso 1 1 calc R . . . .
C56 C 0.2090(2) 0.8139(3) 0.14105(14) 0.0122(8) Uani 1 1 d . . . . .
C57 C 0.1387(2) 0.7685(3) 0.13162(16) 0.0188(9) Uani 1 1 d . . . . .
H57 H 0.1206 0.7362 0.1032 0.023 Uiso 1 1 calc R . . . .
C58 C 0.0960(2) 0.7721(4) 0.16494(17) 0.0243(10) Uani 1 1 d . . . . .
H58 H 0.0491 0.7422 0.1589 0.029 Uiso 1 1 calc R . . . .
C59 C 0.1235(2) 0.8202(4) 0.20731(16) 0.0211(10) Uani 1 1 d . . . . .
H59 H 0.0944 0.8232 0.2294 0.025 Uiso 1 1 calc R . . . .
C60 C 0.1934(2) 0.8637(3) 0.21719(15) 0.0171(9) Uani 1 1 d . . . . .
H60 H 0.2114 0.8953 0.2458 0.021 Uiso 1 1 calc R . . . .
C61 C 0.2367(2) 0.8600(3) 0.18419(14) 0.0137(8) Uani 1 1 d . . . . .
H61 H 0.2841 0.8882 0.1908 0.016 Uiso 1 1 calc R . . . .
C62 C 0.26756(15) 0.95613(16) 0.08088(9) 0.0149(9) Uani 1 1 d G . . . .
C63 C 0.31157(15) 0.9868(2) 0.05046(10) 0.0240(10) Uani 1 1 d G . . . .
H63 H 0.3394 0.9368 0.0386 0.029 Uiso 1 1 calc R . . . .
C64 C 0.31398(17) 1.0922(2) 0.03774(10) 0.0364(14) Uani 1 1 d . . . . .
H64 H 0.3434 1.1127 0.0174 0.044 Uiso 1 1 calc R . . . .
C65 C 0.27239(19) 1.16690(17) 0.05544(12) 0.0362(13) Uani 1 1 d G . . . .
H65 H 0.2740 1.2374 0.0469 0.043 Uiso 1 1 calc R . . . .
C66 C 0.22838(17) 1.13621(19) 0.08585(11) 0.0315(12) Uani 1 1 d G . . . .
H66 H 0.2006 1.1862 0.0977 0.038 Uiso 1 1 calc R . . . .
C67 C 0.22597(15) 1.0308(2) 0.09858(9) 0.0207(10) Uani 1 1 d G . . . .
H67 H 0.1965 1.0103 0.1189 0.025 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
Os1 I1 2.8347(3) . ?
Os1 P1 2.4094(9) . ?
Os1 P2 2.4279(9) . ?
Os1 C1 2.039(4) . ?
Os1 C4 2.083(4) . ?
Os1 C7 1.979(4) . ?
Os1 C8 2.297(4) . ?
P1 C14 1.834(4) . ?
P1 C20 1.837(4) . ?
P1 C26 1.838(4) . ?
P2 C32 1.831(4) . ?
P2 C38 1.845(4) . ?
P2 C44 1.832(4) . ?
P3 C2 1.793(4) . ?
P3 C50 1.795(4) . ?
P3 C56 1.792(4) . ?
P3 C62 1.794(2) . ?
O1 C9 1.213(5) . ?
O2 C9 1.333(5) . ?
O2 C10 1.489(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.411(6) . ?
C3 C4 1.395(5) . ?
C4 C5 1.411(6) . ?
C5 C6 1.393(5) . ?
C6 C7 1.380(6) . ?
C6 C9 1.487(5) . ?
C7 C8 1.384(5) . ?
C10 C11 1.519(6) . ?
C10 C12 1.527(6) . ?
C10 C13 1.517(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.401(6) . ?
C15 C16 1.387(6) . ?
C16 C17 1.386(7) . ?
C17 C18 1.372(7) . ?
C18 C19 1.392(6) . ?
C20 C21 1.403(6) . ?
C20 C25 1.392(6) . ?
C21 C22 1.388(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.381(6) . ?
C24 C25 1.391(6) . ?
C26 C27 1.405(6) . ?
C26 C31 1.393(6) . ?
C27 C28 1.382(7) . ?
C28 C29 1.385(7) . ?
C29 C30 1.382(7) . ?
C30 C31 1.397(6) . ?
C32 C33 1.403(5) . ?
C32 C37 1.388(6) . ?
C33 C34 1.392(6) . ?
C34 C35 1.387(7) . ?
C35 C36 1.395(6) . ?
C36 C37 1.386(6) . ?
C38 C39 1.398(5) . ?
C38 C43 1.397(6) . ?
C39 C40 1.389(6) . ?
C40 C41 1.385(6) . ?
C41 C42 1.394(6) . ?
C42 C43 1.382(6) . ?
C44 C45 1.398(6) . ?
C44 C49 1.406(6) . ?
C45 C46 1.387(6) . ?
C46 C47 1.390(6) . ?
C47 C48 1.388(7) . ?
C48 C49 1.388(6) . ?
C50 C51 1.403(6) . ?
C50 C55 1.384(6) . ?
C51 C52 1.389(7) . ?
C52 C53 1.370(8) . ?
C53 C54 1.390(8) . ?
C54 C55 1.388(6) . ?
C56 C57 1.396(6) . ?
C56 C61 1.397(6) . ?
C57 C58 1.386(6) . ?
C58 C59 1.388(7) . ?
C59 C60 1.380(6) . ?
C60 C61 1.387(6) . ?
C62 C63 1.3900 . ?
C64 C63 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C62 1.3900 . ?

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 I1 90.73(2) . . ?
P1 Os1 P2 177.21(3) . . ?
P2 Os1 I1 92.06(2) . . ?
C1 Os1 I1 83.29(11) . . ?
C1 Os1 P1 88.79(10) . . ?
C1 Os1 P2 91.44(10) . . ?
C1 Os1 C4 75.43(15) . . ?
C1 Os1 C8 174.87(15) . . ?
C4 Os1 I1 158.72(10) . . ?
C4 Os1 P1 89.12(10) . . ?
C4 Os1 P2 88.25(10) . . ?
C4 Os1 C8 109.61(14) . . ?
C7 Os1 I1 128.50(11) . . ?
C7 Os1 P1 89.43(11) . . ?
C7 Os1 P2 88.91(10) . . ?
C7 Os1 C1 148.18(16) . . ?
C7 Os1 C4 72.78(15) . . ?
C7 Os1 C8 36.83(15) . . ?
C8 Os1 I1 91.67(10) . . ?
C8 Os1 P1 90.31(10) . . ?
C8 Os1 P2 89.71(10) . . ?
C14 P1 Os1 114.16(13) . . ?
C14 P1 C20 98.58(18) . . ?
C14 P1 C26 109.34(18) . . ?
C20 P1 Os1 121.25(13) . . ?
C20 P1 C26 100.29(18) . . ?
C26 P1 Os1 111.65(12) . . ?
C32 P2 Os1 109.90(12) . . ?
C32 P2 C38 101.15(17) . . ?
C32 P2 C44 105.21(18) . . ?
C38 P2 Os1 119.85(13) . . ?
C44 P2 Os1 117.55(13) . . ?
C44 P2 C38 101.10(17) . . ?
C2 P3 C50 113.25(18) . . ?
C2 P3 C62 111.56(16) . . ?
C56 P3 C2 107.19(18) . . ?
C56 P3 C50 108.57(19) . . ?
C56 P3 C62 107.82(16) . . ?
C62 P3 C50 108.27(17) . . ?
C9 O2 C10 119.2(3) . . ?
C2 C1 Os1 119.6(3) . . ?
C1 C2 P3 124.8(3) . . ?
C1 C2 C3 113.7(3) . . ?
C3 C2 P3 121.5(3) . . ?
C4 C3 C2 113.3(3) . . ?
C3 C4 Os1 118.0(3) . . ?
C3 C4 C5 122.7(4) . . ?
C5 C4 Os1 119.3(3) . . ?
C6 C5 C4 111.9(3) . . ?
C5 C6 C9 129.9(4) . . ?
C7 C6 C5 110.9(3) . . ?
C7 C6 C9 119.2(3) . . ?
C6 C7 Os1 125.1(3) . . ?
C6 C7 C8 150.7(4) . . ?
C8 C7 Os1 84.2(2) . . ?
C7 C8 Os1 59.0(2) . . ?
O1 C9 O2 125.4(4) . . ?
O1 C9 C6 121.9(4) . . ?
O2 C9 C6 112.6(3) . . ?
O2 C10 C11 102.1(3) . . ?
O2 C10 C12 110.6(3) . . ?
O2 C10 C13 109.3(3) . . ?
C11 C10 C12 109.8(4) . . ?
C13 C10 C11 111.4(3) . . ?
C13 C10 C12 113.1(4) . . ?
C15 C14 P1 116.4(3) . . ?
C15 C14 C19 118.3(4) . . ?
C19 C14 P1 125.2(3) . . ?
C16 C15 C14 121.4(4) . . ?
C17 C16 C15 119.3(4) . . ?
C18 C17 C16 120.4(4) . . ?
C17 C18 C19 120.4(4) . . ?
C18 C19 C14 120.1(4) . . ?
C21 C20 P1 117.2(3) . . ?
C25 C20 P1 124.6(3) . . ?
C25 C20 C21 118.3(4) . . ?
C22 C21 C20 120.9(4) . . ?
C21 C22 C23 119.5(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 119.8(4) . . ?
C24 C25 C20 121.0(4) . . ?
C27 C26 P1 118.0(3) . . ?
C31 C26 P1 123.7(3) . . ?
C31 C26 C27 117.8(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 120.7(4) . . ?
C30 C29 C28 119.5(4) . . ?
C29 C30 C31 120.0(4) . . ?
C26 C31 C30 121.1(4) . . ?
C33 C32 P2 121.5(3) . . ?
C37 C32 P2 119.3(3) . . ?
C37 C32 C33 118.8(4) . . ?
C34 C33 C32 120.0(4) . . ?
C35 C34 C33 120.6(4) . . ?
C34 C35 C36 119.4(4) . . ?
C37 C36 C35 120.0(4) . . ?
C36 C37 C32 121.2(4) . . ?
C39 C38 P2 123.0(3) . . ?
C43 C38 P2 118.5(3) . . ?
C43 C38 C39 118.4(4) . . ?
C40 C39 C38 120.7(4) . . ?
C41 C40 C39 120.1(4) . . ?
C40 C41 C42 119.7(4) . . ?
C43 C42 C41 120.0(4) . . ?
C42 C43 C38 120.9(4) . . ?
C45 C44 P2 118.9(3) . . ?
C45 C44 C49 118.5(4) . . ?
C49 C44 P2 122.5(3) . . ?
C46 C45 C44 120.9(4) . . ?
C45 C46 C47 120.1(4) . . ?
C48 C47 C46 119.7(4) . . ?
C47 C48 C49 120.6(4) . . ?
C48 C49 C44 120.3(4) . . ?
C51 C50 P3 119.9(3) . . ?
C55 C50 P3 119.8(3) . . ?
C55 C50 C51 120.3(4) . . ?
C52 C51 C50 119.3(5) . . ?
C53 C52 C51 120.2(5) . . ?
C52 C53 C54 120.6(4) . . ?
C55 C54 C53 120.0(5) . . ?
C50 C55 C54 119.6(4) . . ?
C57 C56 P3 122.5(3) . . ?
C57 C56 C61 120.1(4) . . ?
C61 C56 P3 117.4(3) . . ?
C58 C57 C56 119.5(4) . . ?
C57 C58 C59 119.9(4) . . ?
C60 C59 C58 120.9(4) . . ?
C59 C60 C61 119.6(4) . . ?
C60 C61 C56 119.9(4) . . ?
C63 C62 P3 120.65(15) . . ?
C67 C62 P3 119.34(15) . . ?
C67 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C62 C67 C66 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.972
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2005480'
loop_
_audit_author_name
_audit_author_address
'Fanping Huang'
;Xiamen University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H55 Cl O Os P3, 2(C H Cl3), Cl'
_chemical_formula_sum            'C70 H57 Cl8 O Os P3'
_chemical_formula_weight         1480.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.0312(5)
_cell_length_b                   17.2019(10)
_cell_length_c                   19.2444(11)
_cell_angle_alpha                106.991(5)
_cell_angle_beta                 103.843(4)
_cell_angle_gamma                105.956(4)
_cell_volume                     3433.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17013
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9555
_cell_measurement_theta_min      2.2717
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)'
_diffrn_measurement_method       ?
_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                10074
_reflns_number_total             12097
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12097
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      0.962
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0650
_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 O(H) groups
2. Restrained distances
 H1a-Cl2
 2.52 with sigma of 0.02
 Cl6S-C2SA \\sim Cl4-C2SB
 with sigma of 0.02
 Cl5S-C2SA \\sim Cl3-C2SB
 with sigma of 0.02
 Cl4S-C2SA \\sim Cl5-C2SB
 with sigma of 0.02
 Cl6S-Cl5S \\sim Cl4-Cl3
 with sigma of 0.04
 Cl6S-Cl4S \\sim Cl4-Cl5
 with sigma of 0.04
 Cl5S-Cl4S \\sim Cl3-Cl5
 with sigma of 0.04
3. Others
 Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(C2SB)=Sof(H2SB)=1-FVAR(1)
 Sof(Cl4S)=Sof(Cl5S)=Sof(Cl6S)=Sof(C2SA)=Sof(H2SA)=FVAR(1)
 Fixed Sof: H8a(0.667) H8b(0.333) O1(0.667) H1a(0.667) O1A(0.333) H1Aa(0.333)
4.a Ternary CH refined with riding coordinates:
 C8(H8a), C8(H8b), C1S(H1S), C2SA(H2SA), C2SB(H2SB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), 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)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1a), O1A(H1Aa)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.49934(2) 0.54998(2) 0.80547(2) 0.01643(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55559(7) 0.58897(6) 0.94512(5) 0.0243(2) Uani 1 1 d . . . . .
P1 P 0.32257(7) 0.58678(6) 0.80846(5) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.67778(7) 0.51262(6) 0.81457(5) 0.0209(2) Uani 1 1 d . . . . .
P3 P 0.25542(8) 0.25095(6) 0.66991(5) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.3991(3) 0.4219(2) 0.7787(2) 0.0201(8) Uani 1 1 d . . . . .
H1 H 0.3946 0.4010 0.8189 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3381(3) 0.3661(2) 0.7029(2) 0.0185(8) Uani 1 1 d . . . . .
C3 C 0.3518(3) 0.4074(2) 0.6492(2) 0.0205(8) Uani 1 1 d . . . . .
H3 H 0.3125 0.3777 0.5946 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4270(3) 0.4939(2) 0.68432(19) 0.0189(8) Uani 1 1 d . . . . .
C5 C 0.4564(3) 0.5495(2) 0.6444(2) 0.0235(9) Uani 1 1 d . . . . .
H5 H 0.4267 0.5304 0.5895 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5328(3) 0.6341(2) 0.6935(2) 0.0219(8) Uani 1 1 d . . . . .
C7 C 0.5557(3) 0.6363(2) 0.7696(2) 0.0201(8) Uani 1 1 d . . . . .
C8 C 0.5775(3) 0.7099(2) 0.6690(2) 0.0265(9) Uani 1 1 d . . . . .
H8A H 0.5837 0.7645 0.7094 0.032 Uiso 0.667 1 calc R . P A 1
H8B H 0.5181 0.6984 0.6176 0.032 Uiso 0.333 1 calc R . P B 2
C9 C 0.7052(3) 0.7221(3) 0.6635(2) 0.0322(10) Uani 1 1 d . . . . .
C10 C 0.7196(4) 0.6972(3) 0.5931(3) 0.0458(12) Uani 1 1 d . . . . .
H10 H 0.6487 0.6690 0.5473 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8356(4) 0.7120(3) 0.5867(3) 0.0584(14) Uani 1 1 d . . . . .
H11 H 0.8438 0.6940 0.5372 0.070 Uiso 1 1 calc R . . . .
C12 C 0.9369(4) 0.7525(3) 0.6520(3) 0.0590(15) Uani 1 1 d . . . . .
H12 H 1.0166 0.7649 0.6480 0.071 Uiso 1 1 calc R . . . .
C13 C 0.9256(4) 0.7757(3) 0.7235(3) 0.0595(15) Uani 1 1 d . . . . .
H13 H 0.9968 0.8020 0.7690 0.071 Uiso 1 1 calc R . . . .
C14 C 0.8086(4) 0.7603(3) 0.7290(3) 0.0523(13) Uani 1 1 d . . . . .
H14 H 0.8004 0.7764 0.7786 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2492(3) 0.6006(2) 0.7208(2) 0.0198(8) Uani 1 1 d . . . . .
C16 C 0.2754(3) 0.6826(2) 0.7183(2) 0.0255(9) Uani 1 1 d . . . . .
H16 H 0.3257 0.7327 0.7643 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2295(3) 0.6934(3) 0.6501(2) 0.0303(9) Uani 1 1 d . . . . .
H17 H 0.2481 0.7505 0.6494 0.036 Uiso 1 1 calc R . . . .
C18 C 0.1567(3) 0.6208(3) 0.5828(2) 0.0328(10) Uani 1 1 d . . . . .
H18 H 0.1247 0.6278 0.5358 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1309(3) 0.5383(3) 0.5844(2) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.0809 0.4883 0.5383 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1771(3) 0.5279(2) 0.6523(2) 0.0219(8) Uani 1 1 d . . . . .
H20 H 0.1598 0.4706 0.6525 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3500(3) 0.6910(2) 0.8829(2) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.2506(4) 0.7112(3) 0.8959(2) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.1694 0.6685 0.8693 0.042 Uiso 1 1 calc R . . . .
C23 C 0.2691(4) 0.7925(3) 0.9468(3) 0.0421(11) Uani 1 1 d . . . . .
H23 H 0.2005 0.8059 0.9550 0.051 Uiso 1 1 calc R . . . .
C24 C 0.3861(4) 0.8546(3) 0.9860(2) 0.0450(12) Uani 1 1 d . . . . .
H24 H 0.3985 0.9109 1.0208 0.054 Uiso 1 1 calc R . . . .
C25 C 0.4853(4) 0.8348(3) 0.9747(3) 0.0452(12) Uani 1 1 d . . . . .
H25 H 0.5666 0.8771 1.0027 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4672(3) 0.7543(2) 0.9230(2) 0.0324(10) Uani 1 1 d . . . . .
H26 H 0.5362 0.7418 0.9147 0.039 Uiso 1 1 calc R . . . .
C27 C 0.2010(3) 0.5069(2) 0.8213(2) 0.0219(8) Uani 1 1 d . . . . .
C28 C 0.2343(3) 0.4707(2) 0.8751(2) 0.0252(9) Uani 1 1 d . . . . .
H28 H 0.3185 0.4894 0.9058 0.030 Uiso 1 1 calc R . . . .
C29 C 0.1455(3) 0.4076(3) 0.8843(2) 0.0318(10) Uani 1 1 d . . . . .
H29 H 0.1686 0.3836 0.9216 0.038 Uiso 1 1 calc R . . . .
C30 C 0.0230(3) 0.3796(3) 0.8390(2) 0.0375(11) Uani 1 1 d . . . . .
H30 H -0.0377 0.3347 0.8439 0.045 Uiso 1 1 calc R . . . .
C31 C -0.0110(3) 0.4161(3) 0.7873(2) 0.0367(11) Uani 1 1 d . . . . .
H31 H -0.0955 0.3976 0.7573 0.044 Uiso 1 1 calc R . . . .
C32 C 0.0773(3) 0.4803(2) 0.7782(2) 0.0275(9) Uani 1 1 d . . . . .
H32 H 0.0529 0.5060 0.7425 0.033 Uiso 1 1 calc R . . . .
C33 C 0.8176(3) 0.5930(2) 0.8940(2) 0.0233(9) Uani 1 1 d . . . . .
C34 C 0.9123(3) 0.5672(3) 0.9240(2) 0.0327(10) Uani 1 1 d . . . . .
H34 H 0.9032 0.5075 0.9036 0.039 Uiso 1 1 calc R . . . .
C35 C 1.0192(3) 0.6277(3) 0.9829(2) 0.0431(12) Uani 1 1 d . . . . .
H35 H 1.0838 0.6098 1.0027 0.052 Uiso 1 1 calc R . . . .
C36 C 1.0319(3) 0.7132(3) 1.0127(2) 0.0458(13) Uani 1 1 d . . . . .
H36 H 1.1054 0.7544 1.0538 0.055 Uiso 1 1 calc R . . . .
C37 C 0.9396(4) 0.7415(3) 0.9841(3) 0.0497(13) Uani 1 1 d . . . . .
H37 H 0.9499 0.8014 1.0050 0.060 Uiso 1 1 calc R . . . .
C38 C 0.8311(3) 0.6801(3) 0.9238(2) 0.0389(11) Uani 1 1 d . . . . .
H38 H 0.7670 0.6981 0.9035 0.047 Uiso 1 1 calc R . . . .
C39 C 0.7233(3) 0.4985(3) 0.7294(2) 0.0281(9) Uani 1 1 d . . . . .
C40 C 0.6469(4) 0.4311(3) 0.6596(2) 0.0436(12) Uani 1 1 d . . . . .
H40 H 0.5725 0.3908 0.6570 0.052 Uiso 1 1 calc R . . . .
C41 C 0.6768(5) 0.4214(4) 0.5931(3) 0.0599(15) Uani 1 1 d . . . . .
H41 H 0.6240 0.3746 0.5454 0.072 Uiso 1 1 calc R . . . .
C42 C 0.7835(5) 0.4801(4) 0.5973(3) 0.0649(16) Uani 1 1 d . . . . .
H42 H 0.8048 0.4738 0.5521 0.078 Uiso 1 1 calc R . . . .
C43 C 0.8598(5) 0.5475(4) 0.6651(3) 0.0528(13) Uani 1 1 d . . . . .
H43 H 0.9334 0.5879 0.6667 0.063 Uiso 1 1 calc R . . . .
C44 C 0.8311(3) 0.5576(3) 0.7316(3) 0.0369(10) Uani 1 1 d . . . . .
H44 H 0.8849 0.6048 0.7788 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6676(3) 0.4138(2) 0.8345(2) 0.0243(9) Uani 1 1 d . . . . .
C46 C 0.6578(3) 0.4156(3) 0.9058(2) 0.0284(9) Uani 1 1 d . . . . .
H46 H 0.6521 0.4658 0.9399 0.034 Uiso 1 1 calc R . . . .
C47 C 0.6561(3) 0.3461(3) 0.9271(2) 0.0354(10) Uani 1 1 d . . . . .
H47 H 0.6500 0.3485 0.9760 0.043 Uiso 1 1 calc R . . . .
C48 C 0.6633(3) 0.2727(3) 0.8778(3) 0.0408(11) Uani 1 1 d . . . . .
H48 H 0.6644 0.2251 0.8932 0.049 Uiso 1 1 calc R . . . .
C49 C 0.6690(3) 0.2684(3) 0.8056(3) 0.0400(11) Uani 1 1 d . . . . .
H49 H 0.6706 0.2170 0.7707 0.048 Uiso 1 1 calc R . . . .
C50 C 0.6722(3) 0.3385(3) 0.7846(2) 0.0304(10) Uani 1 1 d . . . . .
H50 H 0.6777 0.3357 0.7356 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3387(3) 0.1921(2) 0.6253(2) 0.0280(9) Uani 1 1 d . . . . .
C52 C 0.3867(4) 0.2160(3) 0.5729(3) 0.0465(12) Uani 1 1 d . . . . .
H52 H 0.3725 0.2620 0.5591 0.056 Uiso 1 1 calc R . . . .
C53 C 0.4554(4) 0.1737(3) 0.5404(3) 0.0593(14) Uani 1 1 d . . . . .
H53 H 0.4881 0.1906 0.5044 0.071 Uiso 1 1 calc R . . . .
C54 C 0.4760(5) 0.1078(3) 0.5602(3) 0.0611(15) Uani 1 1 d . . . . .
H54 H 0.5249 0.0800 0.5388 0.073 Uiso 1 1 calc R . . . .
C55 C 0.4275(5) 0.0810(3) 0.6103(3) 0.0572(14) Uani 1 1 d . . . . .
H55 H 0.4410 0.0341 0.6227 0.069 Uiso 1 1 calc R . . . .
C56 C 0.3578(4) 0.1233(3) 0.6433(2) 0.0395(11) Uani 1 1 d . . . . .
H56 H 0.3236 0.1049 0.6781 0.047 Uiso 1 1 calc R . . . .
C57 C 0.1075(3) 0.2229(3) 0.5998(2) 0.0295(9) Uani 1 1 d . . . . .
C58 C 0.0606(4) 0.1500(3) 0.5305(2) 0.0490(13) Uani 1 1 d . . . . .
H58 H 0.1070 0.1145 0.5188 0.059 Uiso 1 1 calc R . . . .
C59 C -0.0546(5) 0.1305(4) 0.4792(3) 0.0706(18) Uani 1 1 d . . . . .
H59 H -0.0872 0.0813 0.4315 0.085 Uiso 1 1 calc R . . . .
C60 C -0.1220(5) 0.1802(4) 0.4958(3) 0.0727(19) Uani 1 1 d . . . . .
H60 H -0.2016 0.1651 0.4599 0.087 Uiso 1 1 calc R . . . .
C61 C -0.0764(4) 0.2523(4) 0.5638(3) 0.0635(16) Uani 1 1 d . . . . .
H61 H -0.1242 0.2869 0.5747 0.076 Uiso 1 1 calc R . . . .
C62 C 0.0399(3) 0.2746(3) 0.6169(3) 0.0405(11) Uani 1 1 d . . . . .
H62 H 0.0723 0.3245 0.6640 0.049 Uiso 1 1 calc R . . . .
C63 C 0.2371(3) 0.2230(2) 0.7498(2) 0.0235(8) Uani 1 1 d . . . . .
C64 C 0.3415(3) 0.2413(2) 0.8115(2) 0.0262(9) Uani 1 1 d . . . . .
H64 H 0.4210 0.2657 0.8092 0.031 Uiso 1 1 calc R . . . .
C65 C 0.3307(3) 0.2246(3) 0.8750(2) 0.0332(10) Uani 1 1 d . . . . .
H65 H 0.4024 0.2384 0.9173 0.040 Uiso 1 1 calc R . . . .
C66 C 0.2162(4) 0.1880(3) 0.8779(3) 0.0457(12) Uani 1 1 d . . . . .
H66 H 0.2089 0.1761 0.9222 0.055 Uiso 1 1 calc R . . . .
C67 C 0.1124(4) 0.1684(3) 0.8176(3) 0.0475(12) Uani 1 1 d . . . . .
H67 H 0.0336 0.1425 0.8201 0.057 Uiso 1 1 calc R . . . .
C68 C 0.1208(3) 0.1861(3) 0.7528(2) 0.0363(11) Uani 1 1 d . . . . .
H68 H 0.0486 0.1732 0.7112 0.044 Uiso 1 1 calc R . . . .
O1 O 0.4915(3) 0.6964(3) 0.5983(2) 0.0364(10) Uani 0.667 1 d . . P C 1
H1A H 0.5130 0.7408 0.5874 0.055 Uiso 0.667 1 calc DGR . P C 1
O1A O 0.5823(7) 0.7870(5) 0.7259(4) 0.0300(19) Uani 0.333 1 d . . P C 2
H1AA H 0.5621 0.8194 0.7042 0.045 Uiso 0.333 1 calc GR . P C 2
Cl1S Cl 0.20898(15) -0.03589(14) 0.73576(10) 0.1183(8) Uani 1 1 d . . . . .
Cl2S Cl 0.46547(11) 0.06485(8) 0.80542(7) 0.0595(3) Uani 1 1 d . . . . .
Cl3S Cl 0.3651(3) -0.08261(11) 0.84085(11) 0.1447(10) Uani 1 1 d . . . . .
C1S C 0.3570(5) -0.0402(3) 0.7698(3) 0.0668(16) Uani 1 1 d . . . . .
H1S H 0.3722 -0.0783 0.7257 0.080 Uiso 1 1 calc R . . . .
Cl2 Cl 0.44907(9) 0.86845(7) 0.62335(7) 0.0427(3) Uani 1 1 d D . . . .
Cl4S Cl -0.2086(5) 0.0431(7) 0.5844(5) 0.099(3) Uani 0.560(19) 1 d D . P D 1
Cl5S Cl -0.2367(7) 0.0782(6) 0.7327(6) 0.126(4) Uani 0.560(19) 1 d D . P D 1
Cl6S Cl -0.1565(9) -0.0594(5) 0.6695(7) 0.079(2) Uani 0.560(19) 1 d D . P D 1
C2SA C -0.2483(15) -0.0031(9) 0.6482(8) 0.055(5) Uani 0.560(19) 1 d D . P D 1
H2SA H -0.3358 -0.0453 0.6227 0.066 Uiso 0.560(19) 1 calc R . P D 1
Cl3 Cl -0.2360(10) 0.0633(8) 0.7653(11) 0.161(5) Uani 0.440(19) 1 d D . P D 2
Cl4 Cl -0.1806(14) -0.0571(9) 0.6569(10) 0.119(5) Uani 0.440(19) 1 d D . P D 2
Cl5 Cl -0.2263(5) 0.0866(9) 0.6292(13) 0.133(6) Uani 0.440(19) 1 d D . P D 2
C2SB C -0.264(2) 0.0079(13) 0.6674(15) 0.080(9) Uani 0.440(19) 1 d D . P D 2
H2SB H -0.3533 -0.0292 0.6408 0.096 Uiso 0.440(19) 1 calc R . P D 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 2.4406(9) . ?
Os1 P1 2.3883(9) . ?
Os1 P2 2.3869(9) . ?
Os1 C1 2.037(3) . ?
Os1 C4 2.092(3) . ?
Os1 C7 1.846(4) . ?
P1 C15 1.821(4) . ?
P1 C21 1.823(4) . ?
P1 C27 1.831(3) . ?
P2 C33 1.826(3) . ?
P2 C39 1.821(4) . ?
P2 C45 1.828(4) . ?
P3 C2 1.788(3) . ?
P3 C51 1.796(4) . ?
P3 C57 1.794(4) . ?
P3 C63 1.783(4) . ?
C1 C2 1.368(5) . ?
C2 C3 1.430(5) . ?
C3 C4 1.368(5) . ?
C4 C5 1.415(5) . ?
C5 C6 1.379(5) . ?
C6 C7 1.411(5) . ?
C6 C8 1.519(5) . ?
C8 C9 1.526(5) . ?
C8 O1 1.410(5) . ?
C8 O1A 1.428(8) . ?
C9 C10 1.365(6) . ?
C9 C14 1.373(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.356(7) . ?
C12 C13 1.367(7) . ?
C13 C14 1.394(6) . ?
C15 C16 1.377(5) . ?
C15 C20 1.396(5) . ?
C16 C17 1.384(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.378(6) . ?
C19 C20 1.376(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.375(6) . ?
C25 C26 1.371(6) . ?
C27 C28 1.393(5) . ?
C27 C32 1.388(5) . ?
C28 C29 1.383(5) . ?
C29 C30 1.383(5) . ?
C30 C31 1.367(6) . ?
C31 C32 1.391(5) . ?
C33 C34 1.393(5) . ?
C33 C38 1.384(6) . ?
C34 C35 1.378(5) . ?
C35 C36 1.363(6) . ?
C36 C37 1.391(7) . ?
C37 C38 1.402(5) . ?
C39 C40 1.381(5) . ?
C39 C44 1.394(5) . ?
C40 C41 1.387(6) . ?
C41 C42 1.365(7) . ?
C42 C43 1.359(7) . ?
C43 C44 1.378(6) . ?
C45 C46 1.396(5) . ?
C45 C50 1.393(5) . ?
C46 C47 1.370(5) . ?
C47 C48 1.380(6) . ?
C48 C49 1.389(6) . ?
C49 C50 1.373(6) . ?
C51 C52 1.381(6) . ?
C51 C56 1.388(6) . ?
C52 C53 1.385(6) . ?
C53 C54 1.361(7) . ?
C54 C55 1.366(7) . ?
C55 C56 1.397(6) . ?
C57 C58 1.395(6) . ?
C57 C62 1.384(6) . ?
C58 C59 1.380(6) . ?
C59 C60 1.356(8) . ?
C60 C61 1.373(8) . ?
C61 C62 1.393(6) . ?
C63 C64 1.390(5) . ?
C63 C68 1.392(5) . ?
C64 C65 1.362(5) . ?
C65 C66 1.370(5) . ?
C66 C67 1.366(6) . ?
C67 C68 1.387(6) . ?
Cl1S C1S 1.774(6) . ?
Cl2S C1S 1.729(5) . ?
Cl3S C1S 1.724(5) . ?
Cl4S C2SA 1.735(12) . ?
Cl5S C2SA 1.754(14) . ?
Cl6S C2SA 1.711(12) . ?
Cl3 C2SB 1.746(17) . ?
Cl4 C2SB 1.693(15) . ?
Cl5 C2SB 1.725(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
P1 Os1 Cl1 87.40(3) . . ?
P2 Os1 Cl1 87.27(3) . . ?
P2 Os1 P1 174.43(3) . . ?
C1 Os1 Cl1 94.12(10) . . ?
C1 Os1 P1 90.58(9) . . ?
C1 Os1 P2 88.19(9) . . ?
C1 Os1 C4 75.01(14) . . ?
C4 Os1 Cl1 168.89(9) . . ?
C4 Os1 P1 90.39(9) . . ?
C4 Os1 P2 94.54(9) . . ?
C7 Os1 Cl1 118.59(11) . . ?
C7 Os1 P1 90.66(10) . . ?
C7 Os1 P2 93.31(10) . . ?
C7 Os1 C1 147.28(15) . . ?
C7 Os1 C4 72.30(14) . . ?
C15 P1 Os1 112.77(11) . . ?
C15 P1 C21 101.30(17) . . ?
C15 P1 C27 106.05(16) . . ?
C21 P1 Os1 116.38(11) . . ?
C21 P1 C27 104.18(16) . . ?
C27 P1 Os1 114.74(12) . . ?
C33 P2 Os1 114.84(12) . . ?
C33 P2 C45 101.08(17) . . ?
C39 P2 Os1 114.57(12) . . ?
C39 P2 C33 103.69(16) . . ?
C39 P2 C45 106.09(18) . . ?
C45 P2 Os1 115.03(10) . . ?
C2 P3 C51 109.73(16) . . ?
C2 P3 C57 108.53(17) . . ?
C57 P3 C51 109.22(18) . . ?
C63 P3 C2 109.79(17) . . ?
C63 P3 C51 109.36(18) . . ?
C63 P3 C57 110.20(16) . . ?
C2 C1 Os1 120.0(3) . . ?
C1 C2 P3 125.4(3) . . ?
C1 C2 C3 113.5(3) . . ?
C3 C2 P3 121.0(3) . . ?
C4 C3 C2 113.2(3) . . ?
C3 C4 Os1 118.2(3) . . ?
C3 C4 C5 124.5(3) . . ?
C5 C4 Os1 117.3(2) . . ?
C6 C5 C4 112.9(3) . . ?
C5 C6 C7 106.5(3) . . ?
C5 C6 C8 125.8(3) . . ?
C7 C6 C8 127.6(3) . . ?
C6 C7 Os1 131.0(3) . . ?
C6 C8 C9 110.9(3) . . ?
O1 C8 C6 110.0(3) . . ?
O1 C8 C9 111.4(3) . . ?
O1A C8 C6 107.6(4) . . ?
O1A C8 C9 109.9(4) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 C14 118.4(4) . . ?
C14 C9 C8 120.9(4) . . ?
C9 C10 C11 121.6(4) . . ?
C12 C11 C10 119.2(5) . . ?
C11 C12 C13 120.7(4) . . ?
C12 C13 C14 119.5(4) . . ?
C9 C14 C13 120.6(5) . . ?
C16 C15 P1 120.6(3) . . ?
C16 C15 C20 118.4(3) . . ?
C20 C15 P1 120.6(3) . . ?
C15 C16 C17 121.1(3) . . ?
C18 C17 C16 119.8(4) . . ?
C19 C18 C17 119.6(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C15 120.6(4) . . ?
C22 C21 P1 119.7(3) . . ?
C26 C21 P1 121.7(3) . . ?
C26 C21 C22 118.3(4) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 120.2(4) . . ?
C25 C26 C21 121.0(4) . . ?
C28 C27 P1 118.8(2) . . ?
C32 C27 P1 122.2(3) . . ?
C32 C27 C28 119.0(3) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 119.8(4) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 120.5(4) . . ?
C27 C32 C31 119.9(4) . . ?
C34 C33 P2 120.0(3) . . ?
C38 C33 P2 120.3(3) . . ?
C38 C33 C34 119.6(3) . . ?
C35 C34 C33 120.5(4) . . ?
C36 C35 C34 119.8(4) . . ?
C35 C36 C37 121.4(4) . . ?
C36 C37 C38 118.8(4) . . ?
C33 C38 C37 119.8(4) . . ?
C40 C39 P2 120.0(3) . . ?
C40 C39 C44 118.4(4) . . ?
C44 C39 P2 121.4(3) . . ?
C39 C40 C41 121.1(4) . . ?
C42 C41 C40 118.9(5) . . ?
C43 C42 C41 121.2(4) . . ?
C42 C43 C44 120.3(5) . . ?
C43 C44 C39 120.0(4) . . ?
C46 C45 P2 117.1(3) . . ?
C50 C45 P2 124.5(3) . . ?
C50 C45 C46 118.4(4) . . ?
C47 C46 C45 120.9(4) . . ?
C46 C47 C48 120.1(4) . . ?
C47 C48 C49 119.8(4) . . ?
C50 C49 C48 120.0(4) . . ?
C49 C50 C45 120.7(4) . . ?
C52 C51 P3 120.1(3) . . ?
C52 C51 C56 118.7(4) . . ?
C56 C51 P3 121.2(3) . . ?
C51 C52 C53 120.8(4) . . ?
C54 C53 C52 119.6(5) . . ?
C53 C54 C55 121.2(5) . . ?
C54 C55 C56 119.4(5) . . ?
C51 C56 C55 120.1(4) . . ?
C58 C57 P3 121.0(3) . . ?
C62 C57 P3 118.3(3) . . ?
C62 C57 C58 120.7(4) . . ?
C59 C58 C57 118.6(5) . . ?
C60 C59 C58 121.1(5) . . ?
C59 C60 C61 120.7(5) . . ?
C60 C61 C62 120.0(5) . . ?
C57 C62 C61 118.9(5) . . ?
C64 C63 P3 119.1(3) . . ?
C64 C63 C68 119.5(4) . . ?
C68 C63 P3 121.3(3) . . ?
C65 C64 C63 120.6(3) . . ?
C64 C65 C66 120.0(4) . . ?
C67 C66 C65 120.5(4) . . ?
C66 C67 C68 120.8(4) . . ?
C67 C68 C63 118.7(4) . . ?
Cl2S C1S Cl1S 108.1(3) . . ?
Cl3S C1S Cl1S 110.1(3) . . ?
Cl3S C1S Cl2S 110.8(3) . . ?
Cl4S C2SA Cl5S 110.2(8) . . ?
Cl6S C2SA Cl4S 110.2(9) . . ?
Cl6S C2SA Cl5S 111.0(8) . . ?
Cl4 C2SB Cl3 110.5(13) . . ?
Cl4 C2SB Cl5 112.5(12) . . ?
Cl5 C2SB Cl3 106.9(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
