# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_1q
_database_code_depnum_ccdc_archive 'CCDC 2001062'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_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 H54 N P4 Ru, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C66 H56 Cl3 N O4 P4 Ru'
_chemical_formula_weight         1258.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6796(2)
_cell_length_b                   19.9722(3)
_cell_length_c                   13.1880(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.7930(10)
_cell_angle_gamma                90
_cell_volume                     2974.36(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    223.4(8)
_cell_measurement_theta_max      71.7150
_cell_measurement_theta_min      10.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13158
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.855
_diffrn_reflns_theta_min         4.113
_diffrn_ambient_temperature      223.4(8)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.402
_reflns_Friedel_fraction_full    0.446
_reflns_Friedel_fraction_max     0.420
_reflns_number_gt                8088
_reflns_number_total             8289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.049
_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)+(0.0439P)²+0.8711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C53(H53A,H53B), C66(H66A,H66B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), 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), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65)
;
_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
Ru1 Ru 0.17983(2) 0.46467(2) 0.77664(2) 0.02129(8) Uani 1 1 d . . . . .
Cl1 Cl 0.14475(16) 0.26968(8) 0.22166(12) 0.0612(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4726(2) 0.70458(17) 0.4609(2) 0.1174(10) Uani 1 1 d . . . . .
Cl3 Cl 0.3907(5) 0.8050(2) 0.5774(4) 0.188(2) Uani 1 1 d . . . . .
P1 P 0.20641(8) 0.57861(5) 0.74805(8) 0.0244(2) Uani 1 1 d . . . . .
P2 P 0.03582(8) 0.52693(5) 0.83342(7) 0.02341(19) Uani 1 1 d . . . . .
P3 P 0.31005(8) 0.44690(5) 0.94236(7) 0.0252(2) Uani 1 1 d . . . . .
P4 P 0.15383(9) 0.35524(5) 0.83223(8) 0.0261(2) Uani 1 1 d . . . . .
O1 O 0.1625(10) 0.3340(3) 0.1975(6) 0.149(4) Uani 1 1 d . . . . .
O2 O 0.1766(13) 0.2521(4) 0.3255(6) 0.189(6) Uani 1 1 d . . . . .
O3 O 0.0173(10) 0.2672(6) 0.2084(11) 0.190(5) Uani 1 1 d . . . . .
O4 O 0.1583(5) 0.2211(3) 0.1480(5) 0.0924(19) Uani 1 1 d . . . . .
N1 N 0.1865(3) 0.42878(19) 0.5888(3) 0.0294(7) Uani 1 1 d . . . . .
C1 C 0.2820(4) 0.4331(2) 0.6768(3) 0.0276(8) Uani 1 1 d . . . . .
C2 C 0.3894(4) 0.4162(3) 0.6610(4) 0.0372(10) Uani 1 1 d . . . . .
H2 H 0.4574 0.4188 0.7159 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3971(4) 0.3945(3) 0.5598(4) 0.0452(12) Uani 1 1 d . . . . .
H3 H 0.4706 0.3826 0.5502 0.054 Uiso 1 1 calc R . . . .
C4 C 0.2991(5) 0.3908(3) 0.4764(4) 0.0448(12) Uani 1 1 d . . . . .
H4 H 0.3063 0.3762 0.4113 0.054 Uiso 1 1 calc R . . . .
C5 C 0.1888(4) 0.4090(3) 0.4899(3) 0.0361(10) Uani 1 1 d . . . . .
C6 C 0.0784(4) 0.4084(3) 0.4151(3) 0.0385(10) Uani 1 1 d . . . . .
H6 H 0.0742 0.3952 0.3466 0.046 Uiso 1 1 calc R . . . .
C7 C -0.0231(4) 0.4271(3) 0.4423(3) 0.0346(10) Uani 1 1 d . . . . .
C8 C -0.0178(4) 0.4477(2) 0.5475(3) 0.0321(10) Uani 1 1 d . . . . .
H8 H -0.0868 0.4605 0.5652 0.039 Uiso 1 1 calc R . . . .
C9 C 0.0876(4) 0.4488(2) 0.6218(3) 0.0281(9) Uani 1 1 d . . . . .
C10 C -0.1395(4) 0.4244(3) 0.3658(3) 0.0398(11) Uani 1 1 d . . . . .
C11 C -0.2287(5) 0.4693(4) 0.3700(4) 0.0546(13) Uani 1 1 d . . . . .
H11 H -0.2139 0.5022 0.4216 0.065 Uiso 1 1 calc R . . . .
C12 C -0.3393(5) 0.4666(5) 0.2997(5) 0.0676(16) Uani 1 1 d . . . . .
H12 H -0.3980 0.4972 0.3036 0.081 Uiso 1 1 calc R . . . .
C13 C -0.3603(6) 0.4175(4) 0.2237(5) 0.0667(19) Uani 1 1 d . . . . .
H13 H -0.4342 0.4147 0.1762 0.080 Uiso 1 1 calc R . . . .
C14 C -0.2735(6) 0.3726(4) 0.2174(4) 0.0596(16) Uani 1 1 d . . . . .
H14 H -0.2885 0.3403 0.1650 0.072 Uiso 1 1 calc R . . . .
C15 C -0.1645(5) 0.3752(3) 0.2880(4) 0.0476(12) Uani 1 1 d . . . . .
H15 H -0.1069 0.3439 0.2841 0.057 Uiso 1 1 calc R . . . .
C16 C 0.1530(4) 0.6163(2) 0.6179(3) 0.0333(9) Uani 1 1 d . . . . .
C17 C 0.1798(5) 0.5868(3) 0.5329(4) 0.0481(12) Uani 1 1 d . . . . .
H17 H 0.2269 0.5486 0.5424 0.058 Uiso 1 1 calc R . . . .
C18 C 0.1376(7) 0.6133(4) 0.4327(4) 0.0661(18) Uani 1 1 d . . . . .
H18 H 0.1553 0.5922 0.3757 0.079 Uiso 1 1 calc R . . . .
C19 C 0.0703(7) 0.6701(5) 0.4177(5) 0.078(2) Uani 1 1 d . . . . .
H19 H 0.0402 0.6871 0.3504 0.094 Uiso 1 1 calc R . . . .
C20 C 0.0474(7) 0.7021(4) 0.5028(6) 0.078(2) Uani 1 1 d . . . . .
H20 H 0.0048 0.7419 0.4934 0.093 Uiso 1 1 calc R . . . .
C21 C 0.0876(6) 0.6752(3) 0.6022(5) 0.0555(15) Uani 1 1 d . . . . .
H21 H 0.0706 0.6968 0.6591 0.067 Uiso 1 1 calc R . . . .
C22 C 0.3470(4) 0.6221(2) 0.7940(3) 0.0303(9) Uani 1 1 d . . . . .
C23 C 0.4501(4) 0.5913(3) 0.7838(4) 0.0416(11) Uani 1 1 d . . . . .
H23 H 0.4468 0.5483 0.7561 0.050 Uiso 1 1 calc R . . . .
C24 C 0.5587(5) 0.6244(3) 0.8147(5) 0.0522(14) Uani 1 1 d . . . . .
H24 H 0.6271 0.6039 0.8063 0.063 Uiso 1 1 calc R . . . .
C25 C 0.5641(5) 0.6874(3) 0.8575(5) 0.0550(15) Uani 1 1 d . . . . .
H25 H 0.6366 0.7092 0.8795 0.066 Uiso 1 1 calc R . . . .
C26 C 0.4610(6) 0.7187(3) 0.8679(6) 0.0650(17) Uani 1 1 d . . . . .
H26 H 0.4647 0.7615 0.8965 0.078 Uiso 1 1 calc R . . . .
C27 C 0.3540(5) 0.6864(3) 0.8361(5) 0.0496(13) Uani 1 1 d . . . . .
H27 H 0.2854 0.7077 0.8426 0.060 Uiso 1 1 calc R . . . .
C28 C 0.1082(4) 0.6084(2) 0.8276(3) 0.0274(8) Uani 1 1 d . . . . .
H28A H 0.0533 0.6425 0.7922 0.033 Uiso 1 1 calc R . . . .
H28B H 0.1516 0.6243 0.8962 0.033 Uiso 1 1 calc R . . . .
C29 C -0.1126(3) 0.5326(2) 0.7444(3) 0.0277(8) Uani 1 1 d . . . . .
C30 C -0.1507(4) 0.5846(3) 0.6760(4) 0.0469(12) Uani 1 1 d . . . . .
H30 H -0.1011 0.6209 0.6752 0.056 Uiso 1 1 calc R . . . .
C31 C -0.2640(5) 0.5831(4) 0.6077(5) 0.0598(16) Uani 1 1 d . . . . .
H31 H -0.2894 0.6185 0.5617 0.072 Uiso 1 1 calc R . . . .
C32 C -0.3378(5) 0.5299(4) 0.6078(5) 0.0588(17) Uani 1 1 d . . . . .
H32 H -0.4134 0.5295 0.5628 0.071 Uiso 1 1 calc R . . . .
C33 C -0.2997(4) 0.4770(4) 0.6749(4) 0.0600(18) Uani 1 1 d . . . . .
H33 H -0.3488 0.4403 0.6742 0.072 Uiso 1 1 calc R . . . .
C34 C -0.1879(4) 0.4788(3) 0.7433(4) 0.0440(13) Uani 1 1 d . . . . .
H34 H -0.1630 0.4433 0.7892 0.053 Uiso 1 1 calc R . . . .
C35 C 0.0014(4) 0.5274(2) 0.9611(3) 0.0300(8) Uani 1 1 d . . . . .
C36 C -0.0225(6) 0.5867(3) 1.0053(4) 0.0500(13) Uani 1 1 d . . . . .
H36 H -0.0228 0.6267 0.9692 0.060 Uiso 1 1 calc R . . . .
C37 C -0.0463(7) 0.5870(4) 1.1043(5) 0.0674(19) Uani 1 1 d . . . . .
H37 H -0.0594 0.6272 1.1352 0.081 Uiso 1 1 calc R . . . .
C38 C -0.0500(6) 0.5268(4) 1.1558(4) 0.0570(15) Uani 1 1 d . . . . .
H38 H -0.0664 0.5266 1.2212 0.068 Uiso 1 1 calc R . . . .
C39 C -0.0298(4) 0.4682(4) 1.1111(4) 0.0475(11) Uani 1 1 d . . . . .
H39 H -0.0335 0.4280 1.1457 0.057 Uiso 1 1 calc R . . . .
C40 C -0.0035(3) 0.4680(3) 1.0136(3) 0.0358(8) Uani 1 1 d . . . . .
H40 H 0.0109 0.4276 0.9838 0.043 Uiso 1 1 calc R . . . .
C41 C 0.3282(3) 0.4977(2) 1.0607(3) 0.0305(8) Uani 1 1 d . . . . .
C42 C 0.3607(4) 0.5643(3) 1.0587(4) 0.0374(10) Uani 1 1 d . . . . .
H42 H 0.3712 0.5825 0.9968 0.045 Uiso 1 1 calc R . . . .
C43 C 0.3778(5) 0.6043(3) 1.1466(4) 0.0477(12) Uani 1 1 d . . . . .
H43 H 0.4015 0.6486 1.1441 0.057 Uiso 1 1 calc R . . . .
C44 C 0.3596(6) 0.5783(4) 1.2383(5) 0.0606(16) Uani 1 1 d . . . . .
H44 H 0.3698 0.6052 1.2975 0.073 Uiso 1 1 calc R . . . .
C45 C 0.3262(6) 0.5123(4) 1.2417(4) 0.0623(17) Uani 1 1 d . . . . .
H45 H 0.3136 0.4949 1.3033 0.075 Uiso 1 1 calc R . . . .
C46 C 0.3112(4) 0.4714(4) 1.1534(3) 0.0452(11) Uani 1 1 d . . . . .
H46 H 0.2900 0.4267 1.1565 0.054 Uiso 1 1 calc R . . . .
C47 C 0.4634(4) 0.4237(2) 0.9466(3) 0.0312(9) Uani 1 1 d . . . . .
C48 C 0.4914(4) 0.3594(3) 0.9240(4) 0.0452(12) Uani 1 1 d . . . . .
H48 H 0.4330 0.3266 0.9110 0.054 Uiso 1 1 calc R . . . .
C49 C 0.6061(5) 0.3431(3) 0.9205(5) 0.0528(14) Uani 1 1 d . . . . .
H49 H 0.6240 0.2993 0.9061 0.063 Uiso 1 1 calc R . . . .
C50 C 0.6925(5) 0.3907(3) 0.9380(5) 0.0503(13) Uani 1 1 d . . . . .
H50 H 0.7692 0.3796 0.9360 0.060 Uiso 1 1 calc R . . . .
C51 C 0.6648(4) 0.4556(3) 0.9585(4) 0.0526(14) Uani 1 1 d . . . . .
H51 H 0.7226 0.4887 0.9687 0.063 Uiso 1 1 calc R . . . .
C52 C 0.5519(4) 0.4717(3) 0.9640(4) 0.0427(10) Uani 1 1 d . . . . .
H52 H 0.5349 0.5154 0.9796 0.051 Uiso 1 1 calc R . . . .
C53 C 0.2396(4) 0.3681(2) 0.9691(3) 0.0326(9) Uani 1 1 d . . . . .
H53A H 0.2965 0.3327 0.9942 0.039 Uiso 1 1 calc R . . . .
H53B H 0.1896 0.3743 1.0168 0.039 Uiso 1 1 calc R . . . .
C54 C 0.0097(4) 0.3185(2) 0.8310(4) 0.0370(10) Uani 1 1 d . . . . .
C55 C -0.0763(5) 0.3219(4) 0.7374(5) 0.0575(16) Uani 1 1 d . . . . .
H55 H -0.0613 0.3465 0.6823 0.069 Uiso 1 1 calc R . . . .
C56 C -0.1838(6) 0.2899(5) 0.7232(6) 0.078(2) Uani 1 1 d . . . . .
H56 H -0.2405 0.2935 0.6595 0.093 Uiso 1 1 calc R . . . .
C57 C -0.2064(6) 0.2539(4) 0.8012(8) 0.079(2) Uani 1 1 d . . . . .
H57 H -0.2780 0.2313 0.7912 0.094 Uiso 1 1 calc R . . . .
C58 C -0.1233(8) 0.2502(3) 0.8965(8) 0.082(3) Uani 1 1 d . . . . .
H58 H -0.1402 0.2258 0.9511 0.098 Uiso 1 1 calc R . . . .
C59 C -0.0133(6) 0.2828(3) 0.9122(6) 0.0604(16) Uani 1 1 d . . . . .
H59 H 0.0426 0.2801 0.9765 0.072 Uiso 1 1 calc R . . . .
C60 C 0.2179(4) 0.2809(2) 0.7870(4) 0.0358(9) Uani 1 1 d . . . . .
C61 C 0.2173(5) 0.2743(3) 0.6824(5) 0.0498(13) Uani 1 1 d . . . . .
H61 H 0.1872 0.3087 0.6357 0.060 Uiso 1 1 calc R . . . .
C62 C 0.2610(7) 0.2169(4) 0.6465(6) 0.072(2) Uani 1 1 d . . . . .
H62 H 0.2611 0.2137 0.5761 0.087 Uiso 1 1 calc R . . . .
C63 C 0.3039(7) 0.1651(4) 0.7128(7) 0.078(2) Uani 1 1 d . . . . .
H63 H 0.3329 0.1268 0.6880 0.094 Uiso 1 1 calc R . . . .
C64 C 0.3036(6) 0.1703(4) 0.8159(7) 0.076(2) Uani 1 1 d . . . . .
H64 H 0.3327 0.1351 0.8614 0.091 Uiso 1 1 calc R . . . .
C65 C 0.2605(5) 0.2275(3) 0.8541(5) 0.0517(13) Uani 1 1 d . . . . .
H65 H 0.2600 0.2301 0.9244 0.062 Uiso 1 1 calc R . . . .
C66 C 0.445(2) 0.7282(7) 0.5732(9) 0.198(9) Uani 1 1 d . . . . .
H66A H 0.5181 0.7248 0.6280 0.238 Uiso 1 1 calc R . . . .
H66B H 0.3895 0.6966 0.5899 0.238 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
Ru1 P1 2.3402(11) . ?
Ru1 P2 2.3620(10) . ?
Ru1 P3 2.3490(9) . ?
Ru1 P4 2.3496(11) . ?
Ru1 C1 2.087(4) . ?
Ru1 C9 2.075(4) . ?
Cl1 O1 1.353(6) . ?
Cl1 O2 1.370(8) . ?
Cl1 O3 1.454(10) . ?
Cl1 O4 1.410(5) . ?
Cl2 C66 1.662(14) . ?
Cl3 C66 1.666(16) . ?
P1 C16 1.832(4) . ?
P1 C22 1.820(4) . ?
P1 C28 1.840(4) . ?
P2 C28 1.845(4) . ?
P2 C29 1.832(4) . ?
P2 C35 1.828(4) . ?
P3 C41 1.828(4) . ?
P3 C47 1.837(4) . ?
P3 C53 1.851(5) . ?
P4 C53 1.845(4) . ?
P4 C54 1.832(5) . ?
P4 C60 1.830(5) . ?
N1 C1 1.392(5) . ?
N1 C5 1.370(5) . ?
N1 C9 1.393(5) . ?
C1 C2 1.366(6) . ?
C2 C3 1.427(6) . ?
C3 C4 1.373(7) . ?
C4 C5 1.394(7) . ?
C5 C6 1.409(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.434(6) . ?
C7 C10 1.472(6) . ?
C8 C9 1.364(6) . ?
C10 C11 1.387(8) . ?
C10 C15 1.397(7) . ?
C11 C12 1.385(7) . ?
C12 C13 1.379(11) . ?
C13 C14 1.371(11) . ?
C14 C15 1.373(8) . ?
C16 C17 1.371(7) . ?
C16 C21 1.389(8) . ?
C17 C18 1.392(8) . ?
C18 C19 1.367(12) . ?
C19 C20 1.375(12) . ?
C20 C21 1.383(8) . ?
C22 C23 1.389(7) . ?
C22 C27 1.392(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.373(9) . ?
C25 C26 1.395(9) . ?
C26 C27 1.374(8) . ?
C29 C30 1.372(7) . ?
C29 C34 1.387(7) . ?
C30 C31 1.398(7) . ?
C31 C32 1.368(10) . ?
C32 C33 1.376(10) . ?
C33 C34 1.385(7) . ?
C35 C36 1.380(7) . ?
C35 C40 1.382(7) . ?
C36 C37 1.403(7) . ?
C37 C38 1.386(9) . ?
C38 C39 1.359(10) . ?
C39 C40 1.397(6) . ?
C41 C42 1.385(7) . ?
C41 C46 1.390(6) . ?
C42 C43 1.379(7) . ?
C43 C44 1.382(9) . ?
C44 C45 1.378(10) . ?
C45 C46 1.397(8) . ?
C47 C48 1.377(7) . ?
C47 C52 1.384(7) . ?
C48 C49 1.391(7) . ?
C49 C50 1.363(8) . ?
C50 C51 1.378(9) . ?
C51 C52 1.376(7) . ?
C54 C55 1.380(8) . ?
C54 C59 1.370(8) . ?
C55 C56 1.378(8) . ?
C56 C57 1.336(12) . ?
C57 C58 1.381(13) . ?
C58 C59 1.407(10) . ?
C60 C61 1.384(7) . ?
C60 C65 1.394(7) . ?
C61 C62 1.386(8) . ?
C62 C63 1.366(12) . ?
C63 C64 1.364(12) . ?
C64 C65 1.394(9) . ?

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 P2 70.95(3) . . ?
P1 Ru1 P3 102.46(3) . . ?
P1 Ru1 P4 171.06(4) . . ?
P3 Ru1 P2 97.41(3) . . ?
P3 Ru1 P4 70.96(4) . . ?
P4 Ru1 P2 103.39(4) . . ?
C1 Ru1 P1 94.11(12) . . ?
C1 Ru1 P2 157.99(12) . . ?
C1 Ru1 P3 101.68(12) . . ?
C1 Ru1 P4 93.19(12) . . ?
C9 Ru1 P1 92.69(12) . . ?
C9 Ru1 P2 99.17(12) . . ?
C9 Ru1 P3 160.47(12) . . ?
C9 Ru1 P4 95.10(12) . . ?
C9 Ru1 C1 64.55(16) . . ?
O1 Cl1 O2 117.4(5) . . ?
O1 Cl1 O3 102.5(7) . . ?
O1 Cl1 O4 116.1(4) . . ?
O2 Cl1 O3 96.9(8) . . ?
O2 Cl1 O4 117.6(5) . . ?
O4 Cl1 O3 100.7(5) . . ?
C16 P1 Ru1 121.54(16) . . ?
C16 P1 C28 106.8(2) . . ?
C22 P1 Ru1 123.80(15) . . ?
C22 P1 C16 100.3(2) . . ?
C22 P1 C28 107.2(2) . . ?
C28 P1 Ru1 95.46(14) . . ?
C28 P2 Ru1 94.60(14) . . ?
C29 P2 Ru1 117.59(13) . . ?
C29 P2 C28 106.7(2) . . ?
C35 P2 Ru1 129.52(15) . . ?
C35 P2 C28 104.2(2) . . ?
C35 P2 C29 101.27(19) . . ?
C41 P3 Ru1 128.08(14) . . ?
C41 P3 C47 102.37(19) . . ?
C41 P3 C53 105.7(2) . . ?
C47 P3 Ru1 117.46(13) . . ?
C47 P3 C53 104.9(2) . . ?
C53 P3 Ru1 95.27(13) . . ?
C53 P4 Ru1 95.41(15) . . ?
C54 P4 Ru1 124.14(17) . . ?
C54 P4 C53 109.4(2) . . ?
C60 P4 Ru1 123.84(16) . . ?
C60 P4 C53 105.5(2) . . ?
C60 P4 C54 97.1(2) . . ?
C1 N1 C9 105.9(3) . . ?
C5 N1 C1 127.2(4) . . ?
C5 N1 C9 126.9(4) . . ?
N1 C1 Ru1 94.5(2) . . ?
C2 C1 Ru1 150.1(3) . . ?
C2 C1 N1 115.4(4) . . ?
C1 C2 C3 119.9(4) . . ?
C4 C3 C2 121.8(4) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 116.1(4) . . ?
N1 C5 C6 115.6(4) . . ?
C4 C5 C6 128.2(4) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 C10 121.2(4) . . ?
C8 C7 C10 118.5(4) . . ?
C9 C8 C7 120.5(4) . . ?
N1 C9 Ru1 95.0(2) . . ?
C8 C9 Ru1 148.9(3) . . ?
C8 C9 N1 116.0(3) . . ?
C11 C10 C7 121.4(5) . . ?
C11 C10 C15 117.8(5) . . ?
C15 C10 C7 120.8(5) . . ?
C12 C11 C10 122.0(7) . . ?
C13 C12 C11 118.5(7) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 120.4(6) . . ?
C14 C15 C10 120.5(6) . . ?
C17 C16 P1 119.7(4) . . ?
C17 C16 C21 118.3(5) . . ?
C21 C16 P1 122.0(4) . . ?
C16 C17 C18 120.9(6) . . ?
C19 C18 C17 120.3(6) . . ?
C18 C19 C20 119.5(6) . . ?
C19 C20 C21 120.2(7) . . ?
C20 C21 C16 120.7(6) . . ?
C23 C22 P1 119.1(4) . . ?
C23 C22 C27 118.9(4) . . ?
C27 C22 P1 121.9(4) . . ?
C22 C23 C24 120.5(5) . . ?
C25 C24 C23 119.8(5) . . ?
C24 C25 C26 120.1(5) . . ?
C27 C26 C25 120.0(6) . . ?
C26 C27 C22 120.7(6) . . ?
P1 C28 P2 95.6(2) . . ?
C30 C29 P2 124.3(4) . . ?
C30 C29 C34 118.7(4) . . ?
C34 C29 P2 116.9(3) . . ?
C29 C30 C31 120.2(5) . . ?
C32 C31 C30 120.6(6) . . ?
C31 C32 C33 119.8(5) . . ?
C32 C33 C34 119.7(6) . . ?
C33 C34 C29 121.1(5) . . ?
C36 C35 P2 120.6(4) . . ?
C36 C35 C40 119.1(4) . . ?
C40 C35 P2 120.2(4) . . ?
C35 C36 C37 120.5(5) . . ?
C38 C37 C36 119.4(6) . . ?
C39 C38 C37 120.3(5) . . ?
C38 C39 C40 120.4(6) . . ?
C35 C40 C39 120.3(6) . . ?
C42 C41 P3 119.3(3) . . ?
C42 C41 C46 118.7(5) . . ?
C46 C41 P3 122.0(4) . . ?
C43 C42 C41 121.4(5) . . ?
C42 C43 C44 119.8(5) . . ?
C45 C44 C43 119.7(5) . . ?
C44 C45 C46 120.6(6) . . ?
C41 C46 C45 119.8(6) . . ?
C48 C47 P3 120.8(4) . . ?
C48 C47 C52 118.2(4) . . ?
C52 C47 P3 120.8(4) . . ?
C47 C48 C49 120.6(5) . . ?
C50 C49 C48 120.5(6) . . ?
C49 C50 C51 119.2(5) . . ?
C52 C51 C50 120.4(5) . . ?
C51 C52 C47 121.0(6) . . ?
P4 C53 P3 95.1(2) . . ?
C55 C54 P4 116.5(4) . . ?
C59 C54 P4 124.4(5) . . ?
C59 C54 C55 118.8(5) . . ?
C56 C55 C54 121.9(7) . . ?
C57 C56 C55 119.8(8) . . ?
C56 C57 C58 120.0(6) . . ?
C57 C58 C59 120.8(7) . . ?
C54 C59 C58 118.7(7) . . ?
C61 C60 P4 120.2(4) . . ?
C61 C60 C65 118.1(5) . . ?
C65 C60 P4 121.5(4) . . ?
C60 C61 C62 120.7(6) . . ?
C63 C62 C61 121.0(7) . . ?
C64 C63 C62 119.2(6) . . ?
C63 C64 C65 121.0(7) . . ?
C60 C65 C64 120.1(6) . . ?
Cl2 C66 Cl3 117.0(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_2q
_database_code_depnum_ccdc_archive 'CCDC 2001063'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2017-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H54 N Os P4, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C66 H56 Cl3 N O4 Os P4'
_chemical_formula_weight         1347.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6240(2)
_cell_length_b                   19.9252(2)
_cell_length_c                   13.1753(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.8180(10)
_cell_angle_gamma                90
_cell_volume                     2950.05(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7710
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.7220
_cell_measurement_theta_min      6.2650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0341
_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       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         3.470
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7759
_reflns_number_total             7826
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.044
_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)+(0.0417P)²+1.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C53(H53A,H53B), C66(H66A,H66B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), 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), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.17927(2) 0.25019(2) 0.27617(2) 0.01617(7) Uani 1 1 d . . . . .
P1 P 0.20835(11) 0.36483(7) 0.24923(10) 0.0190(2) Uani 1 1 d . . . . .
P2 P 0.03580(11) 0.31377(6) 0.33190(9) 0.0178(2) Uani 1 1 d . . . . .
P3 P 0.30874(11) 0.23119(6) 0.44205(10) 0.0202(3) Uani 1 1 d . . . . .
P4 P 0.15129(12) 0.14096(7) 0.33221(10) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.1868(4) 0.2141(2) 0.0868(3) 0.0215(9) Uani 1 1 d . . . . .
C1 C 0.2812(5) 0.2177(3) 0.1749(4) 0.0215(10) Uani 1 1 d . . . . .
C2 C 0.3896(5) 0.1992(3) 0.1599(5) 0.0299(12) Uani 1 1 d . . . . .
H2 H 0.458927 0.200239 0.216846 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3972(6) 0.1784(4) 0.0585(5) 0.0395(15) Uani 1 1 d . . . . .
H3 H 0.472703 0.166337 0.048710 0.047 Uiso 1 1 calc R . . . .
C4 C 0.2993(6) 0.1752(4) -0.0258(5) 0.0361(14) Uani 1 1 d . . . . .
H4 H 0.307185 0.160314 -0.092146 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1875(5) 0.1942(3) -0.0133(4) 0.0288(12) Uani 1 1 d . . . . .
C6 C 0.0768(5) 0.1941(3) -0.0882(4) 0.0294(12) Uani 1 1 d . . . . .
H6 H 0.072310 0.180946 -0.158430 0.035 Uiso 1 1 calc R . . . .
C7 C -0.0249(5) 0.2129(3) -0.0605(4) 0.0274(12) Uani 1 1 d . . . . .
C8 C -0.0188(5) 0.2340(3) 0.0449(4) 0.0261(13) Uani 1 1 d . . . . .
H8 H -0.089365 0.247746 0.062835 0.031 Uiso 1 1 calc R . . . .
C9 C 0.0874(5) 0.2345(2) 0.1200(4) 0.0221(12) Uani 1 1 d . . . . .
C10 C -0.1428(5) 0.2104(3) -0.1373(4) 0.0310(13) Uani 1 1 d . . . . .
C11 C -0.2312(5) 0.2557(5) -0.1315(5) 0.0440(15) Uani 1 1 d . . . . .
H11 H -0.215379 0.289569 -0.079105 0.053 Uiso 1 1 calc R . . . .
C12 C -0.3433(6) 0.2520(8) -0.2020(5) 0.0524(16) Uani 1 1 d . . . . .
H12 H -0.403851 0.283043 -0.197642 0.063 Uiso 1 1 calc R . . . .
C13 C -0.3652(7) 0.2027(5) -0.2782(6) 0.056(2) Uani 1 1 d . . . . .
H13 H -0.441437 0.199554 -0.326191 0.067 Uiso 1 1 calc R . . . .
C14 C -0.2773(7) 0.1582(4) -0.2849(5) 0.0444(17) Uani 1 1 d . . . . .
H14 H -0.292998 0.124907 -0.338309 0.053 Uiso 1 1 calc R . . . .
C15 C -0.1665(6) 0.1611(4) -0.2150(5) 0.0394(15) Uani 1 1 d . . . . .
H15 H -0.106676 0.129647 -0.219711 0.047 Uiso 1 1 calc R . . . .
C16 C 0.1571(5) 0.4028(3) 0.1183(4) 0.0254(11) Uani 1 1 d . . . . .
C17 C 0.1841(7) 0.3718(4) 0.0342(5) 0.0394(15) Uani 1 1 d . . . . .
H17 H 0.230477 0.331950 0.044530 0.047 Uiso 1 1 calc R . . . .
C18 C 0.1431(8) 0.3990(4) -0.0673(6) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.160832 0.377260 -0.125659 0.065 Uiso 1 1 calc R . . . .
C19 C 0.0772(8) 0.4572(5) -0.0816(6) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.047867 0.474939 -0.150225 0.072 Uiso 1 1 calc R . . . .
C20 C 0.0536(8) 0.4897(5) 0.0027(7) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.010469 0.530718 -0.007598 0.075 Uiso 1 1 calc R . . . .
C21 C 0.0927(7) 0.4629(4) 0.1031(6) 0.0436(16) Uani 1 1 d . . . . .
H21 H 0.075778 0.485302 0.161195 0.052 Uiso 1 1 calc R . . . .
C22 C 0.3511(5) 0.4072(3) 0.2954(4) 0.0238(11) Uani 1 1 d . . . . .
C23 C 0.4538(5) 0.3758(3) 0.2851(5) 0.0324(13) Uani 1 1 d . . . . .
H23 H 0.449419 0.331697 0.256937 0.039 Uiso 1 1 calc R . . . .
C24 C 0.5636(5) 0.4082(4) 0.3158(5) 0.0386(15) Uani 1 1 d . . . . .
H24 H 0.633599 0.386454 0.307981 0.046 Uiso 1 1 calc R . . . .
C25 C 0.5699(6) 0.4720(4) 0.3577(6) 0.0432(16) Uani 1 1 d . . . . .
H25 H 0.644698 0.494020 0.379898 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4667(7) 0.5044(4) 0.3675(7) 0.0485(18) Uani 1 1 d . . . . .
H26 H 0.471123 0.548587 0.395343 0.058 Uiso 1 1 calc R . . . .
C27 C 0.3588(6) 0.4723(4) 0.3368(6) 0.0404(15) Uani 1 1 d . . . . .
H27 H 0.288769 0.494372 0.343655 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1084(5) 0.3955(3) 0.3281(4) 0.0212(10) Uani 1 1 d . . . . .
H28A H 0.152165 0.411424 0.398583 0.025 Uiso 1 1 calc R . . . .
H28B H 0.052532 0.430464 0.291544 0.025 Uiso 1 1 calc R . . . .
C29 C -0.1131(4) 0.3195(3) 0.2425(4) 0.0220(10) Uani 1 1 d . . . . .
C30 C -0.1898(5) 0.2670(3) 0.2436(5) 0.0360(17) Uani 1 1 d . . . . .
H30 H -0.165617 0.231112 0.291806 0.043 Uiso 1 1 calc R . . . .
C31 C -0.3025(5) 0.2662(4) 0.1744(5) 0.044(2) Uani 1 1 d . . . . .
H31 H -0.354743 0.229784 0.176211 0.052 Uiso 1 1 calc R . . . .
C32 C -0.3394(5) 0.3173(4) 0.1036(5) 0.0441(17) Uani 1 1 d . . . . .
H32 H -0.415987 0.316161 0.055841 0.053 Uiso 1 1 calc R . . . .
C33 C -0.2625(6) 0.3707(4) 0.1030(6) 0.0462(17) Uani 1 1 d . . . . .
H33 H -0.286849 0.406643 0.054890 0.055 Uiso 1 1 calc R . . . .
C34 C -0.1500(5) 0.3719(4) 0.1727(5) 0.0362(14) Uani 1 1 d . . . . .
H34 H -0.098330 0.408796 0.172231 0.043 Uiso 1 1 calc R . . . .
C35 C 0.0010(4) 0.3131(3) 0.4598(4) 0.0226(10) Uani 1 1 d . . . . .
C36 C -0.0047(4) 0.2527(4) 0.5111(4) 0.0281(10) Uani 1 1 d . . . . .
H36 H 0.009435 0.211876 0.479152 0.034 Uiso 1 1 calc R . . . .
C37 C -0.0310(5) 0.2511(6) 0.6084(4) 0.0376(12) Uani 1 1 d . . . . .
H37 H -0.035162 0.209654 0.642823 0.045 Uiso 1 1 calc R . . . .
C38 C -0.0509(7) 0.3113(4) 0.6542(5) 0.0452(17) Uani 1 1 d . . . . .
H38 H -0.068186 0.310897 0.720911 0.054 Uiso 1 1 calc R . . . .
C39 C -0.0459(8) 0.3712(4) 0.6044(6) 0.0494(19) Uani 1 1 d . . . . .
H39 H -0.058877 0.411980 0.637065 0.059 Uiso 1 1 calc R . . . .
C40 C -0.0215(6) 0.3725(3) 0.5052(5) 0.0369(14) Uani 1 1 d . . . . .
H40 H -0.020524 0.413873 0.469655 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4623(5) 0.2080(3) 0.4460(4) 0.0252(11) Uani 1 1 d . . . . .
C42 C 0.5519(5) 0.2564(4) 0.4636(4) 0.0329(12) Uani 1 1 d . . . . .
H42 H 0.534496 0.301135 0.479442 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6663(5) 0.2399(4) 0.4581(6) 0.0425(17) Uani 1 1 d . . . . .
H43 H 0.726219 0.273486 0.468881 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6927(6) 0.1751(4) 0.4370(5) 0.0397(15) Uani 1 1 d . . . . .
H44 H 0.770859 0.163635 0.433413 0.048 Uiso 1 1 calc R . . . .
C45 C 0.6059(6) 0.1272(4) 0.4213(6) 0.0391(15) Uani 1 1 d . . . . .
H45 H 0.625110 0.082125 0.408724 0.047 Uiso 1 1 calc R . . . .
C46 C 0.4898(5) 0.1429(4) 0.4234(5) 0.0363(14) Uani 1 1 d . . . . .
H46 H 0.429866 0.109305 0.409365 0.044 Uiso 1 1 calc R . . . .
C47 C 0.3263(4) 0.2828(3) 0.5594(4) 0.0241(11) Uani 1 1 d . . . . .
C48 C 0.3591(5) 0.3503(3) 0.5565(5) 0.0299(12) Uani 1 1 d . . . . .
H48 H 0.369437 0.368885 0.493076 0.036 Uiso 1 1 calc R . . . .
C49 C 0.3766(6) 0.3899(3) 0.6449(5) 0.0382(14) Uani 1 1 d . . . . .
H49 H 0.401491 0.435139 0.642328 0.046 Uiso 1 1 calc R . . . .
C50 C 0.3582(7) 0.3647(4) 0.7370(5) 0.0465(17) Uani 1 1 d . . . . .
H50 H 0.369143 0.392588 0.797226 0.056 Uiso 1 1 calc R . . . .
C51 C 0.3237(7) 0.2981(5) 0.7412(5) 0.0460(18) Uani 1 1 d . . . . .
H51 H 0.310361 0.280401 0.804150 0.055 Uiso 1 1 calc R . . . .
C52 C 0.3086(5) 0.2575(4) 0.6529(4) 0.0334(13) Uani 1 1 d . . . . .
H52 H 0.286019 0.211942 0.656365 0.040 Uiso 1 1 calc R . . . .
C53 C 0.2381(5) 0.1521(3) 0.4697(4) 0.0257(11) Uani 1 1 d . . . . .
H53A H 0.296271 0.115532 0.494332 0.031 Uiso 1 1 calc R . . . .
H53B H 0.187372 0.158273 0.518913 0.031 Uiso 1 1 calc R . . . .
C54 C 0.2144(5) 0.0661(3) 0.2854(5) 0.0262(11) Uani 1 1 d . . . . .
C55 C 0.2111(7) 0.0601(3) 0.1790(5) 0.0392(15) Uani 1 1 d . . . . .
H55 H 0.178803 0.095254 0.131422 0.047 Uiso 1 1 calc R . . . .
C56 C 0.2550(8) 0.0028(4) 0.1435(7) 0.056(2) Uani 1 1 d . . . . .
H56 H 0.253317 -0.000679 0.071190 0.067 Uiso 1 1 calc R . . . .
C57 C 0.3004(8) -0.0486(5) 0.2089(8) 0.063(2) Uani 1 1 d . . . . .
H57 H 0.330502 -0.087528 0.182774 0.075 Uiso 1 1 calc R . . . .
C58 C 0.3025(7) -0.0439(4) 0.3127(8) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.334181 -0.079908 0.358650 0.068 Uiso 1 1 calc R . . . .
C59 C 0.2589(6) 0.0128(3) 0.3524(6) 0.0404(15) Uani 1 1 d . . . . .
H59 H 0.259369 0.015014 0.424569 0.049 Uiso 1 1 calc R . . . .
C60 C 0.0060(5) 0.1052(3) 0.3285(5) 0.0276(12) Uani 1 1 d . . . . .
C61 C -0.0824(6) 0.1116(4) 0.2343(6) 0.0432(17) Uani 1 1 d . . . . .
H61 H -0.066444 0.138685 0.180126 0.052 Uiso 1 1 calc R . . . .
C62 C -0.1920(7) 0.0803(5) 0.2167(6) 0.054(2) Uani 1 1 d . . . . .
H62 H -0.251248 0.086593 0.152804 0.064 Uiso 1 1 calc R . . . .
C63 C -0.2125(7) 0.0398(4) 0.2944(7) 0.053(2) Uani 1 1 d . . . . .
H63 H -0.285552 0.016036 0.282650 0.063 Uiso 1 1 calc R . . . .
C64 C -0.1301(8) 0.0329(4) 0.3880(8) 0.057(2) Uani 1 1 d . . . . .
H64 H -0.147600 0.005872 0.441501 0.069 Uiso 1 1 calc R . . . .
C65 C -0.0182(7) 0.0658(4) 0.4066(6) 0.0437(16) Uani 1 1 d . . . . .
H65 H 0.039117 0.060807 0.471977 0.052 Uiso 1 1 calc R . . . .
Cl1 Cl 0.85844(19) 0.55534(9) 0.28013(15) 0.0504(4) Uani 1 1 d . . . . .
O1 O 0.9855(15) 0.5539(7) 0.2907(16) 0.212(9) Uani 1 1 d . . . . .
O2 O 0.8422(11) 0.6198(4) 0.3046(7) 0.124(4) Uani 1 1 d . . . . .
O3 O 0.829(2) 0.5379(5) 0.1791(8) 0.220(10) Uani 1 1 d . . . . .
O4 O 0.8483(6) 0.5061(4) 0.3549(5) 0.0687(18) Uani 1 1 d . . . . .
Cl2 Cl 0.3949(5) 0.5893(2) 0.0832(3) 0.1322(17) Uani 1 1 d . . . . .
Cl3 Cl 0.4770(2) 0.49117(16) -0.0412(2) 0.0812(8) Uani 1 1 d . . . . .
C66 C 0.451(2) 0.5100(8) 0.0758(12) 0.163(9) Uani 1 1 d . . . . .
H66A H 0.526705 0.505552 0.130998 0.195 Uiso 1 1 calc R . . . .
H66B H 0.394527 0.476797 0.091051 0.195 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 P1 2.3494(14) . ?
Os1 P2 2.3562(12) . ?
Os1 P3 2.3457(12) . ?
Os1 P4 2.3474(14) . ?
Os1 C1 2.100(5) . ?
Os1 C9 2.085(5) . ?
P1 C16 1.837(6) . ?
P1 C22 1.822(5) . ?
P1 C28 1.849(5) . ?
P2 C28 1.841(6) . ?
P2 C29 1.831(5) . ?
P2 C35 1.831(5) . ?
P3 C41 1.832(5) . ?
P3 C47 1.824(5) . ?
P3 C53 1.856(6) . ?
P4 C53 1.847(6) . ?
P4 C54 1.837(6) . ?
P4 C60 1.822(6) . ?
N1 C1 1.380(7) . ?
N1 C5 1.379(7) . ?
N1 C9 1.395(6) . ?
C1 C2 1.376(7) . ?
C2 C3 1.423(9) . ?
C3 C4 1.373(9) . ?
C4 C5 1.403(9) . ?
C5 C6 1.407(9) . ?
C6 C7 1.376(8) . ?
C7 C8 1.434(7) . ?
C7 C10 1.482(8) . ?
C8 C9 1.371(8) . ?
C10 C11 1.383(11) . ?
C10 C15 1.394(9) . ?
C11 C12 1.395(8) . ?
C12 C13 1.381(15) . ?
C13 C14 1.373(12) . ?
C14 C15 1.380(9) . ?
C16 C17 1.373(9) . ?
C16 C21 1.399(9) . ?
C17 C18 1.409(10) . ?
C18 C19 1.375(13) . ?
C19 C20 1.373(14) . ?
C20 C21 1.391(10) . ?
C22 C23 1.385(8) . ?
C22 C27 1.400(9) . ?
C23 C24 1.395(8) . ?
C24 C25 1.382(11) . ?
C25 C26 1.397(11) . ?
C26 C27 1.374(9) . ?
C29 C30 1.378(8) . ?
C29 C34 1.385(9) . ?
C30 C31 1.392(8) . ?
C31 C32 1.373(11) . ?
C32 C33 1.392(11) . ?
C33 C34 1.392(9) . ?
C35 C36 1.389(10) . ?
C35 C40 1.380(8) . ?
C36 C37 1.393(7) . ?
C37 C38 1.387(13) . ?
C38 C39 1.370(11) . ?
C39 C40 1.408(9) . ?
C41 C42 1.394(9) . ?
C41 C46 1.386(9) . ?
C42 C43 1.390(8) . ?
C43 C44 1.371(11) . ?
C44 C45 1.366(10) . ?
C45 C46 1.392(8) . ?
C47 C48 1.401(9) . ?
C47 C52 1.393(8) . ?
C48 C49 1.378(9) . ?
C49 C50 1.380(10) . ?
C50 C51 1.391(12) . ?
C51 C52 1.390(10) . ?
C54 C55 1.397(9) . ?
C54 C59 1.395(9) . ?
C55 C56 1.380(10) . ?
C56 C57 1.357(14) . ?
C57 C58 1.365(13) . ?
C58 C59 1.394(10) . ?
C60 C61 1.399(10) . ?
C60 C65 1.379(9) . ?
C61 C62 1.385(9) . ?
C62 C63 1.370(12) . ?
C63 C64 1.361(13) . ?
C64 C65 1.420(11) . ?
Cl1 O1 1.448(14) . ?
Cl1 O2 1.349(7) . ?
Cl1 O3 1.333(11) . ?
Cl1 O4 1.416(6) . ?
Cl2 C66 1.721(18) . ?
Cl3 C66 1.688(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 P2 70.42(4) . . ?
P3 Os1 P1 102.41(4) . . ?
P3 Os1 P2 97.64(4) . . ?
P3 Os1 P4 70.42(5) . . ?
P4 Os1 P1 170.34(4) . . ?
P4 Os1 P2 103.56(4) . . ?
C1 Os1 P1 94.42(15) . . ?
C1 Os1 P2 157.33(15) . . ?
C1 Os1 P3 102.15(15) . . ?
C1 Os1 P4 93.47(15) . . ?
C9 Os1 P1 93.09(13) . . ?
C9 Os1 P2 99.42(14) . . ?
C9 Os1 P3 160.01(14) . . ?
C9 Os1 P4 95.40(13) . . ?
C9 Os1 C1 63.7(2) . . ?
C16 P1 Os1 121.1(2) . . ?
C16 P1 C28 107.0(3) . . ?
C22 P1 Os1 123.66(19) . . ?
C22 P1 C16 99.9(2) . . ?
C22 P1 C28 108.0(2) . . ?
C28 P1 Os1 95.79(19) . . ?
C28 P2 Os1 95.80(17) . . ?
C29 P2 Os1 117.47(17) . . ?
C29 P2 C28 107.0(3) . . ?
C29 P2 C35 101.4(2) . . ?
C35 P2 Os1 128.56(18) . . ?
C35 P2 C28 104.0(2) . . ?
C41 P3 Os1 117.12(17) . . ?
C41 P3 C53 104.9(3) . . ?
C47 P3 Os1 127.22(18) . . ?
C47 P3 C41 102.8(2) . . ?
C47 P3 C53 105.8(2) . . ?
C53 P3 Os1 96.27(18) . . ?
C53 P4 Os1 96.46(19) . . ?
C54 P4 Os1 123.19(19) . . ?
C54 P4 C53 105.2(3) . . ?
C60 P4 Os1 123.8(2) . . ?
C60 P4 C53 110.1(3) . . ?
C60 P4 C54 96.9(3) . . ?
C1 N1 C9 105.4(4) . . ?
C5 N1 C1 128.4(5) . . ?
C5 N1 C9 126.2(5) . . ?
N1 C1 Os1 95.4(3) . . ?
C2 C1 Os1 149.4(4) . . ?
C2 C1 N1 115.2(5) . . ?
C1 C2 C3 119.5(6) . . ?
C4 C3 C2 122.3(5) . . ?
C3 C4 C5 119.6(5) . . ?
N1 C5 C4 115.0(5) . . ?
N1 C5 C6 116.3(5) . . ?
C4 C5 C6 128.7(5) . . ?
C7 C6 C5 120.4(5) . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 C10 121.1(5) . . ?
C8 C7 C10 118.6(5) . . ?
C9 C8 C7 120.8(5) . . ?
N1 C9 Os1 95.6(3) . . ?
C8 C9 Os1 148.5(4) . . ?
C8 C9 N1 115.9(5) . . ?
C11 C10 C7 120.7(6) . . ?
C11 C10 C15 119.3(6) . . ?
C15 C10 C7 120.0(6) . . ?
C10 C11 C12 120.6(9) . . ?
C13 C12 C11 119.2(10) . . ?
C14 C13 C12 120.3(7) . . ?
C13 C14 C15 120.9(7) . . ?
C14 C15 C10 119.7(7) . . ?
C17 C16 P1 119.1(5) . . ?
C17 C16 C21 119.5(6) . . ?
C21 C16 P1 121.3(5) . . ?
C16 C17 C18 120.1(7) . . ?
C19 C18 C17 119.7(7) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 120.2(8) . . ?
C20 C21 C16 119.9(7) . . ?
C23 C22 P1 119.5(5) . . ?
C23 C22 C27 119.1(5) . . ?
C27 C22 P1 121.4(4) . . ?
C22 C23 C24 120.7(6) . . ?
C25 C24 C23 119.5(6) . . ?
C24 C25 C26 120.2(6) . . ?
C27 C26 C25 119.9(7) . . ?
C26 C27 C22 120.6(6) . . ?
P2 C28 P1 94.7(3) . . ?
C30 C29 P2 117.0(4) . . ?
C30 C29 C34 119.2(5) . . ?
C34 C29 P2 123.8(4) . . ?
C29 C30 C31 120.4(6) . . ?
C32 C31 C30 120.9(6) . . ?
C31 C32 C33 118.8(6) . . ?
C34 C33 C32 120.4(7) . . ?
C29 C34 C33 120.3(6) . . ?
C36 C35 P2 120.2(4) . . ?
C40 C35 P2 120.2(4) . . ?
C40 C35 C36 119.6(5) . . ?
C35 C36 C37 121.1(8) . . ?
C38 C37 C36 118.8(9) . . ?
C39 C38 C37 120.8(6) . . ?
C38 C39 C40 120.3(7) . . ?
C35 C40 C39 119.5(6) . . ?
C42 C41 P3 120.8(5) . . ?
C46 C41 P3 120.4(4) . . ?
C46 C41 C42 118.6(5) . . ?
C43 C42 C41 120.8(7) . . ?
C44 C43 C42 119.9(7) . . ?
C45 C44 C43 119.6(6) . . ?
C44 C45 C46 121.4(7) . . ?
C41 C46 C45 119.5(6) . . ?
C48 C47 P3 119.3(4) . . ?
C52 C47 P3 122.4(5) . . ?
C52 C47 C48 118.2(6) . . ?
C49 C48 C47 120.6(6) . . ?
C48 C49 C50 120.8(7) . . ?
C49 C50 C51 119.5(6) . . ?
C52 C51 C50 119.8(7) . . ?
C51 C52 C47 120.9(7) . . ?
P4 C53 P3 93.9(3) . . ?
C55 C54 P4 119.7(5) . . ?
C59 C54 P4 121.4(5) . . ?
C59 C54 C55 118.8(6) . . ?
C56 C55 C54 119.5(7) . . ?
C57 C56 C55 121.8(8) . . ?
C56 C57 C58 119.3(7) . . ?
C57 C58 C59 121.2(8) . . ?
C58 C59 C54 119.4(7) . . ?
C61 C60 P4 117.0(5) . . ?
C65 C60 P4 124.5(5) . . ?
C65 C60 C61 118.0(6) . . ?
C62 C61 C60 122.9(7) . . ?
C63 C62 C61 117.9(8) . . ?
C64 C63 C62 121.3(7) . . ?
C63 C64 C65 120.7(7) . . ?
C60 C65 C64 119.1(8) . . ?
O2 Cl1 O1 101.4(9) . . ?
O2 Cl1 O4 116.9(5) . . ?
O3 Cl1 O1 94.9(11) . . ?
O3 Cl1 O2 118.1(6) . . ?
O3 Cl1 O4 117.9(6) . . ?
O4 Cl1 O1 100.6(6) . . ?
Cl3 C66 Cl2 114.5(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_Q
_database_code_depnum_ccdc_archive 'CCDC 2001067'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_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         'C F3 O3 S, C15 H12 N'
_chemical_formula_sum            'C16 H12 F3 N O3 S'
_chemical_formula_weight         355.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.8910(4)
_cell_length_b                   16.2450(4)
_cell_length_c                   6.9806(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1575.24(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.43
_cell_measurement_theta_min      4.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         4.188
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2994
_reflns_number_total             3107
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+0.1073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_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
S1 S 0.44805(4) 0.30891(3) 0.95293(11) 0.03950(19) Uani 1 1 d . . . . .
F1 F 0.45613(18) 0.22553(15) 0.6320(3) 0.0790(7) Uani 1 1 d . . . . .
F2 F 0.58420(15) 0.29180(17) 0.6967(4) 0.0804(7) Uani 1 1 d . . . . .
F3 F 0.45975(17) 0.35698(16) 0.5969(4) 0.0785(7) Uani 1 1 d . . . . .
O1 O 0.49272(16) 0.24163(11) 1.0529(3) 0.0520(5) Uani 1 1 d . . . . .
O2 O 0.34527(14) 0.30382(12) 0.9361(5) 0.0600(6) Uani 1 1 d . . . . .
O3 O 0.48471(17) 0.38918(11) 0.9999(4) 0.0619(6) Uani 1 1 d . . . . .
N1 N 0.28806(13) 0.01220(12) 0.3574(3) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.18872(17) 0.00920(17) 0.3568(4) 0.0422(5) Uani 1 1 d . . . . .
H1 H 0.1571 -0.0409 0.3875 0.051 Uiso 1 1 calc R . . . .
C2 C 0.13601(18) 0.0763(2) 0.3136(4) 0.0491(6) Uani 1 1 d . . . . .
H2 H 0.0677 0.0732 0.3133 0.059 Uiso 1 1 calc R . . . .
C3 C 0.18216(18) 0.15102(19) 0.2688(4) 0.0488(6) Uani 1 1 d . . . . .
H3 H 0.1454 0.1983 0.2360 0.059 Uiso 1 1 calc R . . . .
C4 C 0.28031(17) 0.15489(16) 0.2729(4) 0.0406(5) Uani 1 1 d . . . . .
H4 H 0.3117 0.2054 0.2446 0.049 Uiso 1 1 calc R . . . .
C5 C 0.33557(16) 0.08475(14) 0.3187(3) 0.0317(4) Uani 1 1 d . . . . .
C6 C 0.43692(16) 0.08535(13) 0.3235(3) 0.0306(4) Uani 1 1 d . . . . .
H6 H 0.4700 0.1353 0.2969 0.037 Uiso 1 1 calc R . . . .
C7 C 0.48950(15) 0.01602(12) 0.3653(3) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.43689(16) -0.05776(14) 0.4016(3) 0.0340(5) Uani 1 1 d . . . . .
H8 H 0.4707 -0.1072 0.4294 0.041 Uiso 1 1 calc R . . . .
C9 C 0.34001(17) -0.05831(13) 0.3970(3) 0.0365(5) Uani 1 1 d . . . . .
H9 H 0.3066 -0.1082 0.4216 0.044 Uiso 1 1 calc R . . . .
C10 C 0.59615(16) 0.01747(14) 0.3693(3) 0.0332(4) Uani 1 1 d . . . . .
C11 C 0.64602(17) 0.09070(16) 0.4034(4) 0.0421(5) Uani 1 1 d . . . . .
H11 H 0.6112 0.1398 0.4291 0.050 Uiso 1 1 calc R . . . .
C12 C 0.74558(19) 0.0924(2) 0.4001(5) 0.0542(7) Uani 1 1 d . . . . .
H12 H 0.7786 0.1426 0.4231 0.065 Uiso 1 1 calc R . . . .
C13 C 0.79748(19) 0.0213(2) 0.3635(5) 0.0564(7) Uani 1 1 d . . . . .
H13 H 0.8658 0.0228 0.3598 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7491(2) -0.0519(2) 0.3323(4) 0.0527(7) Uani 1 1 d . . . . .
H14 H 0.7844 -0.1009 0.3085 0.063 Uiso 1 1 calc R . . . .
C15 C 0.64909(19) -0.05405(16) 0.3356(4) 0.0420(5) Uani 1 1 d . . . . .
H15 H 0.6165 -0.1047 0.3146 0.050 Uiso 1 1 calc R . . . .
C16 C 0.4894(2) 0.29522(17) 0.7074(5) 0.0489(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
S1 O1 1.4374(19) . ?
S1 O2 1.435(2) . ?
S1 O3 1.4378(19) . ?
S1 C16 1.821(3) . ?
F1 C16 1.331(4) . ?
F2 C16 1.321(4) . ?
F3 C16 1.331(4) . ?
N1 C1 1.381(3) . ?
N1 C5 1.377(3) . ?
N1 C9 1.382(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.348(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.408(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(3) . ?
C5 C6 1.408(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(3) . ?
C7 C8 1.426(3) . ?
C7 C10 1.482(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.346(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O3 115.21(14) . . ?
O1 S1 C16 103.17(14) . . ?
O2 S1 O1 115.18(13) . . ?
O2 S1 O3 115.05(13) . . ?
O2 S1 C16 103.26(16) . . ?
O3 S1 C16 102.34(15) . . ?
C1 N1 C9 119.55(19) . . ?
C5 N1 C1 120.6(2) . . ?
C5 N1 C9 119.89(18) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 N1 121.0(2) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 118.3(2) . . ?
N1 C5 C6 118.71(19) . . ?
C6 C5 C4 122.9(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.06(19) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 117.02(19) . . ?
C6 C7 C10 121.50(18) . . ?
C8 C7 C10 121.48(18) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.90(19) . . ?
C9 C8 H8 119.6 . . ?
N1 C9 H9 119.3 . . ?
C8 C9 N1 121.42(19) . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C7 120.8(2) . . ?
C15 C10 C7 120.7(2) . . ?
C15 C10 C11 118.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
F1 C16 S1 111.5(2) . . ?
F2 C16 S1 111.9(2) . . ?
F2 C16 F1 106.7(3) . . ?
F2 C16 F3 107.9(2) . . ?
F3 C16 S1 110.9(2) . . ?
F3 C16 F1 107.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C16 F1 64.6(2) . . . . ?
O1 S1 C16 F2 -54.9(2) . . . . ?
O1 S1 C16 F3 -175.3(2) . . . . ?
O2 S1 C16 F1 -55.7(2) . . . . ?
O2 S1 C16 F2 -175.1(2) . . . . ?
O2 S1 C16 F3 64.4(2) . . . . ?
O3 S1 C16 F1 -175.5(2) . . . . ?
O3 S1 C16 F2 65.1(2) . . . . ?
O3 S1 C16 F3 -55.4(2) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C5 C6 C7 0.0(3) . . . . ?
C1 N1 C5 C4 -2.0(3) . . . . ?
C1 N1 C5 C6 179.09(18) . . . . ?
C1 N1 C9 C8 -179.1(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C4 C5 C6 179.5(2) . . . . ?
C4 C5 C6 C7 -178.9(2) . . . . ?
C5 N1 C1 C2 1.8(4) . . . . ?
C5 N1 C9 C8 0.9(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C5 C6 C7 C10 179.85(18) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C10 C11 24.5(3) . . . . ?
C6 C7 C10 C15 -154.3(2) . . . . ?
C7 C8 C9 N1 -0.1(3) . . . . ?
C7 C10 C11 C12 -177.6(2) . . . . ?
C7 C10 C15 C14 177.6(2) . . . . ?
C8 C7 C10 C11 -156.5(2) . . . . ?
C8 C7 C10 C15 24.7(3) . . . . ?
C9 N1 C1 C2 -178.2(2) . . . . ?
C9 N1 C5 C4 178.0(2) . . . . ?
C9 N1 C5 C6 -0.9(3) . . . . ?
C10 C7 C8 C9 -179.8(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C10 C15 C14 -1.2(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C15 C10 C11 C12 1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

####################################################################### 
# 
# 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_2v
_database_code_depnum_ccdc_archive 'CCDC 2001068'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H56 Br Cl3 F3 N O3 Os P4 S'
_chemical_formula_weight         1512.52

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0222(4)
_cell_length_b                   14.4045(5)
_cell_length_c                   19.6691(6)
_cell_angle_alpha                79.1010(10)
_cell_angle_beta                 71.4600(10)
_cell_angle_gamma                85.6210(10)
_cell_volume                     3434.40(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9055
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.02

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.730
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4926
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37106
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         26.035
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13338
_reflns_number_gt                11699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+11.3857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13338
_refine_ls_number_parameters     768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.26996(2) 0.33169(2) 0.28075(2) 0.01965(8) Uani 1 1 d . . . . .
Br1 Br 0.20810(5) -0.30093(4) 0.32888(3) 0.04927(16) Uani 1 1 d . . . . .
Cl1 Cl 0.25081(9) 0.44738(7) 0.36190(5) 0.0243(2) Uani 1 1 d . . . . .
Cl2 Cl 0.5250(3) 0.9319(3) 0.2813(3) 0.1706(18) Uani 1 1 d . . . . .
Cl3A Cl 0.4456(3) 0.7968(6) 0.4094(3) 0.139(4) Uani 0.637(9) 1 d . . P A 1
Cl3B Cl 0.4561(7) 0.7156(7) 0.3634(5) 0.119(4) Uani 0.363(9) 1 d . . P A 2
S1 S 0.86388(12) 0.68564(11) 0.17989(8) 0.0437(3) Uani 1 1 d . . . . .
P1 P 0.26290(9) 0.20459(8) 0.37891(6) 0.0242(2) Uani 1 1 d . . . . .
P2 P 0.44864(9) 0.29153(8) 0.28544(6) 0.0220(2) Uani 1 1 d . . . . .
P3 P 0.26795(8) 0.46896(7) 0.19106(6) 0.0184(2) Uani 1 1 d . . . . .
P4 P 0.08695(8) 0.38030(8) 0.28491(6) 0.0201(2) Uani 1 1 d . . . . .
F1 F 1.0612(4) 0.7128(4) 0.0935(3) 0.0981(17) Uani 1 1 d . . . . .
F2 F 0.9854(4) 0.5960(4) 0.0795(3) 0.0908(15) Uani 1 1 d . . . . .
F3 F 0.9416(4) 0.7351(4) 0.0383(2) 0.0876(15) Uani 1 1 d . . . . .
O1 O 0.9107(4) 0.6316(3) 0.2317(2) 0.0609(12) Uani 1 1 d . . . . .
O2 O 0.8496(5) 0.7846(4) 0.1842(3) 0.0757(15) Uani 1 1 d . . . . .
O3 O 0.7755(4) 0.6436(4) 0.1709(3) 0.0717(15) Uani 1 1 d . . . . .
N1 N 0.2294(4) -0.1164(3) 0.2582(2) 0.0357(10) Uani 1 1 d . . . . .
C1 C 0.3023(3) 0.2517(3) 0.2130(2) 0.0241(9) Uani 1 1 d . . . . .
C2 C 0.3421(4) 0.2042(3) 0.1581(3) 0.0315(11) Uani 1 1 d . . . . .
H2 H 0.4020 0.2314 0.1191 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3032(4) 0.1143(3) 0.1517(3) 0.0298(10) Uani 1 1 d . . . . .
C4 C 0.2659(4) 0.0472(4) 0.2108(3) 0.0368(11) Uani 1 1 d . . . . .
H4 H 0.2784 0.0561 0.2541 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2077(4) -0.0387(4) 0.2153(3) 0.0355(11) Uani 1 1 d . . . . .
C6 C 0.1288(6) -0.0394(5) 0.1809(4) 0.0561(17) Uani 1 1 d . . . . .
H6 H 0.1148 0.0156 0.1496 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0713(6) -0.1210(5) 0.1929(4) 0.0584(18) Uani 1 1 d . . . . .
H7 H 0.0161 -0.1221 0.1710 0.070 Uiso 1 1 calc R U . . .
C8 C 0.0947(5) -0.2006(4) 0.2368(3) 0.0482(14) Uani 1 1 d . . . . .
H8 H 0.0572 -0.2580 0.2462 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1755(4) -0.1924(3) 0.2665(3) 0.0344(11) Uani 1 1 d . . . . .
C10 C 0.3115(4) 0.1026(3) 0.0770(3) 0.0297(10) Uani 1 1 d . . . . .
C11 C 0.2795(4) 0.1734(4) 0.0293(3) 0.0381(12) Uani 1 1 d . . . . .
H11 H 0.2531 0.2320 0.0443 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2852(5) 0.1607(5) -0.0391(3) 0.0483(14) Uani 1 1 d . . . . .
H12 H 0.2619 0.2098 -0.0708 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3244(5) 0.0775(5) -0.0617(3) 0.0530(16) Uani 1 1 d . . . . .
H13 H 0.3268 0.0684 -0.1088 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3604(5) 0.0065(4) -0.0169(3) 0.0501(15) Uani 1 1 d . . . . .
H14 H 0.3894 -0.0505 -0.0336 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3546(5) 0.0180(4) 0.0520(3) 0.0398(12) Uani 1 1 d . . . . .
H15 H 0.3797 -0.0311 0.0828 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1890(4) 0.0969(3) 0.3913(2) 0.0314(11) Uani 1 1 d . . . . .
C17 C 0.0934(5) 0.1027(4) 0.3750(3) 0.0463(14) Uani 1 1 d . . . . .
H17 H 0.0687 0.1620 0.3549 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0328(6) 0.0226(5) 0.3878(4) 0.066(2) Uani 1 1 d . . . . .
H18 H -0.0323 0.0265 0.3752 0.079 Uiso 1 1 calc R U . . .
C19 C 0.0671(7) -0.0613(5) 0.4182(4) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.0242 -0.1158 0.4288 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1608(8) -0.0687(5) 0.4337(4) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.1848 -0.1286 0.4534 0.084 Uiso 1 1 calc R U . . .
C21 C 0.2234(6) 0.0109(4) 0.4212(3) 0.0534(16) Uani 1 1 d . . . . .
H21 H 0.2890 0.0057 0.4331 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2269(4) 0.2247(4) 0.4723(2) 0.0324(11) Uani 1 1 d . . . . .
C23 C 0.1302(5) 0.2710(4) 0.5000(3) 0.0409(13) Uani 1 1 d . . . . .
H23 H 0.0866 0.2944 0.4696 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0962(6) 0.2836(5) 0.5720(3) 0.0599(19) Uani 1 1 d . . . . .
H24 H 0.0295 0.3155 0.5912 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1614(7) 0.2489(6) 0.6163(4) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.1392 0.2578 0.6656 0.090 Uiso 1 1 calc R U . . .
C26 C 0.2546(7) 0.2032(7) 0.5894(4) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.2981 0.1792 0.6197 0.097 Uiso 1 1 calc R U . . .
C27 C 0.2878(6) 0.1907(6) 0.5178(3) 0.0626(19) Uani 1 1 d . . . . .
H27 H 0.3542 0.1580 0.4994 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4092(4) 0.1778(3) 0.3468(3) 0.0312(10) Uani 1 1 d . . . . .
H28A H 0.4421 0.1669 0.3867 0.037 Uiso 1 1 calc R U . . .
H28B H 0.4259 0.1236 0.3205 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5514(3) 0.2661(3) 0.2033(2) 0.0240(9) Uani 1 1 d . . . . .
C30 C 0.6023(4) 0.1781(4) 0.1996(3) 0.0331(11) Uani 1 1 d . . . . .
H30 H 0.5875 0.1301 0.2417 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6754(4) 0.1605(4) 0.1338(3) 0.0406(13) Uani 1 1 d . . . . .
H31 H 0.7096 0.1000 0.1313 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6984(4) 0.2290(4) 0.0733(3) 0.0383(12) Uani 1 1 d . . . . .
H32 H 0.7475 0.2160 0.0286 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6496(4) 0.3177(4) 0.0771(3) 0.0341(11) Uani 1 1 d . . . . .
H33 H 0.6662 0.3660 0.0352 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5770(4) 0.3359(3) 0.1417(2) 0.0271(9) Uani 1 1 d . . . . .
H34 H 0.5442 0.3969 0.1441 0.033 Uiso 1 1 calc R U . . .
C35 C 0.5179(4) 0.3590(4) 0.3273(3) 0.0289(10) Uani 1 1 d . . . . .
C36 C 0.4779(5) 0.3625(5) 0.4006(3) 0.0453(14) Uani 1 1 d . . . . .
H36 H 0.4157 0.3271 0.4298 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5265(6) 0.4162(5) 0.4322(3) 0.0550(16) Uani 1 1 d . . . . .
H37 H 0.4987 0.4168 0.4830 0.066 Uiso 1 1 calc R U . . .
C38 C 0.6157(5) 0.4692(5) 0.3898(4) 0.0514(15) Uani 1 1 d . . . . .
H38 H 0.6497 0.5062 0.4114 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6553(5) 0.4684(5) 0.3165(3) 0.0493(15) Uani 1 1 d . . . . .
H39 H 0.7158 0.5059 0.2871 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6071(4) 0.4129(4) 0.2854(3) 0.0410(13) Uani 1 1 d . . . . .
H40 H 0.6356 0.4117 0.2347 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2753(4) 0.4541(3) 0.0998(2) 0.0221(9) Uani 1 1 d . . . . .
C42 C 0.1859(4) 0.4622(4) 0.0755(3) 0.0365(12) Uani 1 1 d . . . . .
H42 H 0.1168 0.4770 0.1068 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1974(4) 0.4486(4) 0.0048(3) 0.0416(13) Uani 1 1 d . . . . .
H43 H 0.1357 0.4544 -0.0117 0.050 Uiso 1 1 calc R U . . .
C44 C 0.2963(4) 0.4270(4) -0.0407(3) 0.0350(11) Uani 1 1 d . . . . .
H44 H 0.3033 0.4173 -0.0885 0.042 Uiso 1 1 calc R U . . .
C45 C 0.3859(4) 0.4193(4) -0.0167(3) 0.0345(11) Uani 1 1 d . . . . .
H45 H 0.4549 0.4043 -0.0481 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3753(4) 0.4334(4) 0.0530(3) 0.0301(10) Uani 1 1 d . . . . .
H46 H 0.4376 0.4288 0.0688 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3475(3) 0.5734(3) 0.1747(2) 0.0225(9) Uani 1 1 d . . . . .
C48 C 0.4301(4) 0.5735(4) 0.2053(3) 0.0292(10) Uani 1 1 d . . . . .
H48 H 0.4456 0.5184 0.2357 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4900(4) 0.6550(4) 0.1911(3) 0.0410(13) Uani 1 1 d . . . . .
H49 H 0.5485 0.6548 0.2103 0.049 Uiso 1 1 calc R U . . .
C50 C 0.4642(5) 0.7359(4) 0.1492(3) 0.0486(16) Uani 1 1 d . . . . .
H50 H 0.5042 0.7918 0.1405 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3807(5) 0.7367(4) 0.1198(3) 0.0456(14) Uani 1 1 d . . . . .
H51 H 0.3631 0.7931 0.0915 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3225(4) 0.6552(3) 0.1314(3) 0.0307(10) Uani 1 1 d . . . . .
H52 H 0.2663 0.6550 0.1103 0.037 Uiso 1 1 calc R U . . .
C53 C 0.1266(3) 0.5012(3) 0.2372(2) 0.0239(9) Uani 1 1 d . . . . .
H53A H 0.1209 0.5456 0.2710 0.029 Uiso 1 1 calc R U . . .
H53B H 0.0861 0.5266 0.2026 0.029 Uiso 1 1 calc R U . . .
C54 C 0.0211(4) 0.3369(3) 0.2289(2) 0.0261(9) Uani 1 1 d . . . . .
C55 C 0.0550(4) 0.2557(4) 0.1995(3) 0.0337(11) Uani 1 1 d . . . . .
H55 H 0.1103 0.2164 0.2124 0.040 Uiso 1 1 calc R U . . .
C56 C 0.0081(5) 0.2317(5) 0.1513(3) 0.0481(15) Uani 1 1 d . . . . .
H56 H 0.0320 0.1765 0.1305 0.058 Uiso 1 1 calc R U . . .
C57 C -0.0736(5) 0.2880(5) 0.1334(3) 0.0503(16) Uani 1 1 d . . . . .
H57 H -0.1050 0.2715 0.0999 0.060 Uiso 1 1 calc R U . . .
C58 C -0.1095(4) 0.3671(5) 0.1635(3) 0.0430(13) Uani 1 1 d . . . . .
H58 H -0.1665 0.4049 0.1515 0.052 Uiso 1 1 calc R U . . .
C59 C -0.0634(4) 0.3923(4) 0.2112(3) 0.0336(11) Uani 1 1 d . . . . .
H59 H -0.0887 0.4472 0.2322 0.040 Uiso 1 1 calc R U . . .
C60 C -0.0238(3) 0.3899(3) 0.3679(2) 0.0253(9) Uani 1 1 d . . . . .
C61 C -0.0311(4) 0.4623(4) 0.4061(3) 0.0353(11) Uani 1 1 d . . . . .
H61 H 0.0232 0.5091 0.3896 0.042 Uiso 1 1 calc R U . . .
C62 C -0.1177(4) 0.4672(4) 0.4690(3) 0.0418(13) Uani 1 1 d . . . . .
H62 H -0.1221 0.5172 0.4952 0.050 Uiso 1 1 calc R U . . .
C63 C -0.1961(4) 0.4009(4) 0.4930(3) 0.0404(13) Uani 1 1 d . . . . .
H63 H -0.2554 0.4052 0.5356 0.049 Uiso 1 1 calc R U . . .
C64 C -0.1898(4) 0.3275(4) 0.4558(3) 0.0417(13) Uani 1 1 d . . . . .
H64 H -0.2445 0.2811 0.4729 0.050 Uiso 1 1 calc R U . . .
C65 C -0.1035(4) 0.3214(4) 0.3934(3) 0.0344(11) Uani 1 1 d . . . . .
H65 H -0.0989 0.2704 0.3680 0.041 Uiso 1 1 calc R U . . .
C66 C 0.9669(5) 0.6836(5) 0.0953(4) 0.0550(16) Uani 1 1 d . . . . .
C67 C 0.4448(10) 0.8370(7) 0.3211(7) 0.112(4) Uani 1 1 d . . . . .
H67A H 0.4704 0.7856 0.2923 0.134 Uiso 0.637(9) 1 calc R U P A 1
H67B H 0.3698 0.8544 0.3212 0.134 Uiso 0.637(9) 1 calc R U P A 1
H67C H 0.4122 0.8306 0.2831 0.134 Uiso 0.363(9) 1 calc R U P A 2
H67D H 0.3856 0.8624 0.3590 0.134 Uiso 0.363(9) 1 calc R U P A 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 C1 1.853(5) . ?
Os1 P1 2.3800(11) . ?
Os1 P2 2.3807(11) . ?
Os1 P3 2.3927(11) . ?
Os1 P4 2.4124(11) . ?
Os1 Cl1 2.4649(10) . ?
Br1 C9 1.906(5) . ?
Cl2 C67 1.694(10) . ?
Cl3A C67 1.728(12) . ?
Cl3B C67 1.806(13) . ?
S1 O3 1.413(4) . ?
S1 O1 1.428(4) . ?
S1 O2 1.439(5) . ?
S1 C66 1.779(7) . ?
P1 C22 1.819(5) . ?
P1 C16 1.824(5) . ?
P1 C28 1.842(5) . ?
P2 C29 1.819(4) . ?
P2 C35 1.830(5) . ?
P2 C28 1.842(5) . ?
P3 C47 1.812(4) . ?
P3 C41 1.819(4) . ?
P3 C53 1.842(4) . ?
P4 C54 1.812(4) . ?
P4 C60 1.822(4) . ?
P4 C53 1.841(4) . ?
F1 C66 1.316(7) . ?
F2 C66 1.342(8) . ?
F3 C66 1.341(8) . ?
N1 C9 1.302(7) . ?
N1 C5 1.338(7) . ?
C1 C2 1.330(6) . ?
C2 C3 1.468(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.344(7) . ?
C3 C10 1.479(7) . ?
C4 C5 1.475(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(8) . ?
C6 C7 1.384(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(8) . ?
C8 H8 0.9500 . ?
C10 C11 1.384(7) . ?
C10 C15 1.411(7) . ?
C11 C12 1.372(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.373(8) . ?
C16 C17 1.374(8) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.354(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.340(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.377(8) . ?
C22 C23 1.379(8) . ?
C23 C24 1.387(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.337(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.386(7) . ?
C29 C30 1.389(7) . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.363(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.377(7) . ?
C35 C40 1.385(7) . ?
C36 C37 1.375(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.381(7) . ?
C41 C46 1.384(6) . ?
C42 C43 1.402(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.389(6) . ?
C47 C52 1.400(7) . ?
C48 C49 1.393(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.384(7) . ?
C54 C59 1.404(7) . ?
C55 C56 1.384(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.375(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.379(7) . ?
C60 C65 1.394(7) . ?
C61 C62 1.392(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.360(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(7) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 P1 92.80(14) . . ?
C1 Os1 P2 84.13(14) . . ?
P1 Os1 P2 70.57(4) . . ?
C1 Os1 P3 92.73(14) . . ?
P1 Os1 P3 174.26(4) . . ?
P2 Os1 P3 111.56(4) . . ?
C1 Os1 P4 101.09(14) . . ?
P1 Os1 P4 108.43(4) . . ?
P2 Os1 P4 174.76(4) . . ?
P3 Os1 P4 68.94(4) . . ?
C1 Os1 Cl1 172.36(13) . . ?
P1 Os1 Cl1 90.65(4) . . ?
P2 Os1 Cl1 90.61(4) . . ?
P3 Os1 Cl1 84.04(4) . . ?
P4 Os1 Cl1 84.25(4) . . ?
O3 S1 O1 115.5(3) . . ?
O3 S1 O2 115.0(3) . . ?
O1 S1 O2 114.2(3) . . ?
O3 S1 C66 103.0(3) . . ?
O1 S1 C66 103.3(3) . . ?
O2 S1 C66 103.6(4) . . ?
C22 P1 C16 101.1(2) . . ?
C22 P1 C28 108.6(2) . . ?
C16 P1 C28 108.7(2) . . ?
C22 P1 Os1 121.31(17) . . ?
C16 P1 Os1 121.96(17) . . ?
C28 P1 Os1 94.13(15) . . ?
C29 P2 C35 105.2(2) . . ?
C29 P2 C28 107.3(2) . . ?
C35 P2 C28 107.9(2) . . ?
C29 P2 Os1 118.51(14) . . ?
C35 P2 Os1 122.01(16) . . ?
C28 P2 Os1 94.11(15) . . ?
C47 P3 C41 103.17(19) . . ?
C47 P3 C53 106.7(2) . . ?
C41 P3 C53 107.1(2) . . ?
C47 P3 Os1 124.68(15) . . ?
C41 P3 Os1 119.09(14) . . ?
C53 P3 Os1 93.83(14) . . ?
C54 P4 C60 103.1(2) . . ?
C54 P4 C53 104.1(2) . . ?
C60 P4 C53 107.6(2) . . ?
C54 P4 Os1 120.86(15) . . ?
C60 P4 Os1 124.79(15) . . ?
C53 P4 Os1 93.20(14) . . ?
C9 N1 C5 118.0(5) . . ?
C2 C1 Os1 169.1(4) . . ?
C1 C2 C3 126.7(5) . . ?
C1 C2 H2 116.6 . . ?
C3 C2 H2 116.6 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 C10 123.6(4) . . ?
C2 C3 C10 115.7(4) . . ?
C3 C4 C5 126.8(5) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 H4 116.6 . . ?
N1 C5 C6 120.8(5) . . ?
N1 C5 C4 116.2(5) . . ?
C6 C5 C4 122.9(5) . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 116.3(5) . . ?
C7 C8 H8 121.9 . . ?
C9 C8 H8 121.9 . . ?
N1 C9 C8 126.2(5) . . ?
N1 C9 Br1 116.6(4) . . ?
C8 C9 Br1 117.2(4) . . ?
C11 C10 C15 117.9(5) . . ?
C11 C10 C3 121.9(4) . . ?
C15 C10 C3 120.1(5) . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C21 C16 C17 119.2(5) . . ?
C21 C16 P1 121.2(5) . . ?
C17 C16 P1 119.4(4) . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.5(8) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.2(7) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C27 C22 C23 118.6(5) . . ?
C27 C22 P1 123.2(5) . . ?
C23 C22 P1 118.0(4) . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.4(7) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
P2 C28 P1 96.6(2) . . ?
P2 C28 H28A 112.4 . . ?
P1 C28 H28A 112.4 . . ?
P2 C28 H28B 112.4 . . ?
P1 C28 H28B 112.4 . . ?
H28A C28 H28B 110.0 . . ?
C34 C29 C30 119.0(4) . . ?
C34 C29 P2 118.9(3) . . ?
C30 C29 P2 122.1(4) . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C36 C35 C40 118.5(5) . . ?
C36 C35 P2 120.5(4) . . ?
C40 C35 P2 120.9(4) . . ?
C37 C36 C35 121.2(6) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.9(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.8(5) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 P3 123.0(3) . . ?
C46 C41 P3 118.1(3) . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.9(5) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C52 120.4(4) . . ?
C48 C47 P3 121.3(4) . . ?
C52 C47 P3 118.3(3) . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 120.1(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 119.2(5) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
P4 C53 P3 95.2(2) . . ?
P4 C53 H53A 112.7 . . ?
P3 C53 H53A 112.7 . . ?
P4 C53 H53B 112.7 . . ?
P3 C53 H53B 112.7 . . ?
H53A C53 H53B 110.2 . . ?
C55 C54 C59 119.3(4) . . ?
C55 C54 P4 122.8(4) . . ?
C59 C54 P4 117.8(4) . . ?
C54 C55 C56 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C56 120.4(5) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.2(5) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C54 120.1(5) . . ?
C58 C59 H59 119.9 . . ?
C54 C59 H59 119.9 . . ?
C61 C60 C65 119.1(4) . . ?
C61 C60 P4 122.3(4) . . ?
C65 C60 P4 118.6(4) . . ?
C60 C61 C62 120.3(5) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.2(5) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 120.1(5) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C60 120.0(5) . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
F1 C66 F3 107.3(6) . . ?
F1 C66 F2 105.6(6) . . ?
F3 C66 F2 104.5(6) . . ?
F1 C66 S1 113.6(5) . . ?
F3 C66 S1 113.4(5) . . ?
F2 C66 S1 111.8(5) . . ?
Cl2 C67 Cl3A 111.6(7) . . ?
Cl2 C67 Cl3B 138.8(8) . . ?
Cl2 C67 H67A 109.3 . . ?
Cl3A C67 H67A 109.3 . . ?
Cl2 C67 H67B 109.3 . . ?
Cl3A C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
Cl2 C67 H67C 102.4 . . ?
Cl3B C67 H67C 102.4 . . ?
Cl2 C67 H67D 102.4 . . ?
Cl3B C67 H67D 102.4 . . ?
H67C C67 H67D 104.9 . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.109




####################################################################### 
# 
# 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_1m
_database_code_depnum_ccdc_archive 'CCDC 2001065'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H66 F6 N O8.50 P4 Ru S2'
_chemical_formula_weight         1460.30

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   22.9780(8)
_cell_length_b                   16.4419(6)
_cell_length_c                   36.9317(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.0000(10)
_cell_angle_gamma                90
_cell_volume                     13538.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      74.66

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             6008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.962
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            203671
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.575
_diffrn_reflns_theta_max         74.648
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27634
_reflns_number_gt                25716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+206.8968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27634
_refine_ls_number_parameters     1699
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2635
_refine_ls_wR_factor_gt          0.2618
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.76121(2) -0.01014(3) 0.36278(2) 0.02615(14) Uani 1 1 d . . . . .
P1 P 0.69360(8) -0.12105(12) 0.35861(6) 0.0302(4) Uani 1 1 d . . . . .
P2 P 0.80923(8) -0.12467(11) 0.40064(5) 0.0275(4) Uani 1 1 d . . . . .
P3 P 0.80592(8) -0.03979(11) 0.31532(5) 0.0255(4) Uani 1 1 d . . . . .
P4 P 0.84662(8) 0.07165(11) 0.36957(5) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.7331(2) 0.0550(3) 0.40576(15) 0.0329(11) Uani 1 1 d . . . . .
N1 N 0.6538(3) 0.2075(4) 0.3406(2) 0.0395(16) Uani 1 1 d . . . . .
C1 C 0.7079(3) 0.0797(5) 0.3346(2) 0.0322(16) Uani 1 1 d . . . . .
H1 H 0.698958 0.084160 0.308182 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6856(4) 0.1334(5) 0.3564(2) 0.0374(18) Uani 1 1 d . . . . .
C3 C 0.7023(3) 0.1190(5) 0.3955(2) 0.0361(18) Uani 1 1 d . . . . .
C4 C 0.6910(3) 0.1711(5) 0.4254(2) 0.0362(18) Uani 1 1 d . . . . .
C5 C 0.6985(4) 0.2553(6) 0.4257(3) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.707550 0.281352 0.404785 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6931(5) 0.3015(8) 0.4560(3) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.700407 0.358422 0.456644 0.076 Uiso 1 1 calc R U . . .
C7 C 0.6764(5) 0.2620(9) 0.4857(3) 0.069(4) Uani 1 1 d . . . . .
H7 H 0.671224 0.293209 0.506391 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6674(5) 0.1804(9) 0.4856(3) 0.068(4) Uani 1 1 d . . . . .
H8 H 0.655065 0.155452 0.505746 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6763(4) 0.1329(7) 0.4559(3) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.672353 0.075448 0.456492 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6854(5) 0.2615(6) 0.3253(3) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.725243 0.248042 0.324511 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6622(5) 0.3349(7) 0.3107(3) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.685378 0.371672 0.300118 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6044(5) 0.3533(7) 0.3120(4) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.587070 0.403735 0.302590 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5714(5) 0.2977(7) 0.3273(3) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.531573 0.310750 0.328240 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5961(4) 0.2230(6) 0.3412(3) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.5609(4) 0.1587(7) 0.3549(3) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.559750 0.109427 0.339859 0.089 Uiso 1 1 calc R U . . .
H15B H 0.519873 0.178092 0.352926 0.089 Uiso 1 1 calc R U . . .
H15C H 0.579863 0.146349 0.381097 0.089 Uiso 1 1 calc R U . . .
C16 C 0.6457(4) -0.1112(5) 0.3913(3) 0.0387(18) Uani 1 1 d . . . . .
C17 C 0.6091(4) -0.0437(7) 0.3871(3) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.610092 -0.005071 0.368132 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5705(5) -0.0320(7) 0.4108(4) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.543092 0.012260 0.406941 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5730(6) -0.0855(8) 0.4395(4) 0.072(4) Uani 1 1 d . . . . .
H19 H 0.549950 -0.075390 0.457225 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6082(6) -0.1530(9) 0.4430(4) 0.079(4) Uani 1 1 d . . . . .
H20 H 0.607368 -0.191175 0.462240 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6449(5) -0.1671(7) 0.4193(3) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.669309 -0.214408 0.421974 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6432(3) -0.1666(5) 0.3180(2) 0.0348(17) Uani 1 1 d . . . . .
C23 C 0.6026(4) -0.1186(6) 0.2936(3) 0.0412(19) Uani 1 1 d . . . . .
H23 H 0.603197 -0.061310 0.296849 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5606(4) -0.1539(7) 0.2640(3) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.532067 -0.120719 0.247637 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5606(5) -0.2371(7) 0.2585(3) 0.059(3) Uani 1 1 d . . . . .
H25 H 0.532524 -0.260819 0.238059 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6006(5) -0.2849(7) 0.2823(3) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.600483 -0.341984 0.278419 0.076 Uiso 1 1 calc R U . . .
C27 C 0.6416(4) -0.2508(6) 0.3122(3) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.668804 -0.284949 0.329018 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7509(3) -0.1977(5) 0.3771(2) 0.0316(16) Uani 1 1 d . . . . .
H28A H 0.762955 -0.228777 0.357114 0.038 Uiso 1 1 calc R U . . .
H28B H 0.738686 -0.235383 0.394781 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8099(4) -0.1341(5) 0.4501(2) 0.0359(17) Uani 1 1 d . . . . .
C30 C 0.7780(5) -0.0795(6) 0.4666(3) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.757849 -0.035207 0.452407 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7752(6) -0.0888(7) 0.5035(3) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.752376 -0.051918 0.514356 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8064(5) -0.1532(7) 0.5248(3) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.805953 -0.159137 0.550332 0.067 Uiso 1 1 calc R U . . .
C33 C 0.8372(5) -0.2073(7) 0.5084(3) 0.055(3) Uani 1 1 d . . . . .
H33 H 0.857911 -0.251330 0.522513 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8385(4) -0.1984(6) 0.4716(3) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.859558 -0.237326 0.460618 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8811(4) -0.1719(5) 0.3995(2) 0.0330(16) Uani 1 1 d . . . . .
C36 C 0.8852(4) -0.2467(6) 0.3839(3) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.849731 -0.276223 0.373030 0.059 Uiso 1 1 calc R U . . .
C37 C 0.9416(6) -0.2797(7) 0.3840(3) 0.066(3) Uani 1 1 d . . . . .
H37 H 0.944234 -0.330379 0.372110 0.080 Uiso 1 1 calc R U . . .
C38 C 0.9927(5) -0.2391(8) 0.4012(3) 0.062(3) Uani 1 1 d . . . . .
H38 H 1.030781 -0.262559 0.401975 0.074 Uiso 1 1 calc R U . . .
C39 C 0.9892(4) -0.1643(6) 0.4173(3) 0.051(2) Uani 1 1 d . . . . .
H39 H 1.024749 -0.135810 0.429081 0.061 Uiso 1 1 calc R U . . .
C40 C 0.9332(4) -0.1310(5) 0.4163(2) 0.0379(18) Uani 1 1 d . . . . .
H40 H 0.930639 -0.079249 0.427265 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7765(3) 0.0037(4) 0.2688(2) 0.0281(15) Uani 1 1 d . . . . .
C42 C 0.7148(4) 0.0007(5) 0.2530(2) 0.0357(17) Uani 1 1 d . . . . .
H42 H 0.688251 -0.016884 0.267587 0.043 Uiso 1 1 calc R U . . .
C43 C 0.6925(4) 0.0232(5) 0.2163(3) 0.045(2) Uani 1 1 d . . . . .
H43 H 0.650451 0.022367 0.205808 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7306(5) 0.0468(6) 0.1950(3) 0.049(2) Uani 1 1 d . . . . .
H44 H 0.714791 0.063002 0.169824 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7924(4) 0.0474(5) 0.2098(2) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.818809 0.061926 0.194722 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8148(4) 0.0263(5) 0.2470(2) 0.0356(17) Uani 1 1 d . . . . .
H46 H 0.856853 0.027543 0.257444 0.043 Uiso 1 1 calc R U . . .
C47 C 0.8280(3) -0.1385(5) 0.3005(2) 0.0297(15) Uani 1 1 d . . . . .
C48 C 0.7824(4) -0.1938(5) 0.2852(2) 0.0340(17) Uani 1 1 d . . . . .
H48 H 0.741970 -0.181247 0.285056 0.041 Uiso 1 1 calc R U . . .
C49 C 0.7959(4) -0.2667(5) 0.2704(2) 0.0368(17) Uani 1 1 d . . . . .
H49 H 0.764777 -0.304000 0.260044 0.044 Uiso 1 1 calc R U . . .
C50 C 0.8546(4) -0.2851(5) 0.2706(3) 0.042(2) Uani 1 1 d . . . . .
H50 H 0.863786 -0.335315 0.260574 0.051 Uiso 1 1 calc R U . . .
C51 C 0.9001(4) -0.2306(6) 0.2855(3) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.940476 -0.243425 0.285652 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8867(4) -0.1571(5) 0.3003(3) 0.0375(18) Uani 1 1 d . . . . .
H52 H 0.917897 -0.119611 0.310372 0.045 Uiso 1 1 calc R U . . .
C53 C 0.8758(3) 0.0148(5) 0.3353(2) 0.0306(15) Uani 1 1 d . . . . .
H53A H 0.909052 -0.022155 0.347004 0.037 Uiso 1 1 calc R U . . .
H53B H 0.888172 0.050541 0.316930 0.037 Uiso 1 1 calc R U . . .
C54 C 0.9061(4) 0.0791(5) 0.4116(2) 0.0327(16) Uani 1 1 d . . . . .
C55 C 0.9628(4) 0.1001(6) 0.4094(2) 0.043(2) Uani 1 1 d . . . . .
H55 H 0.970934 0.108399 0.385681 0.052 Uiso 1 1 calc R U . . .
C56 C 1.0088(5) 0.1094(7) 0.4416(3) 0.057(3) Uani 1 1 d . . . . .
H56 H 1.047866 0.124612 0.439795 0.069 Uiso 1 1 calc R U . . .
C57 C 0.9974(5) 0.0965(7) 0.4762(3) 0.060(3) Uani 1 1 d . . . . .
H57 H 1.028762 0.101125 0.498218 0.072 Uiso 1 1 calc R U . . .
C58 C 0.9406(6) 0.0771(7) 0.4786(3) 0.058(3) Uani 1 1 d . . . . .
H58 H 0.932476 0.070161 0.502463 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8940(4) 0.0671(5) 0.4462(2) 0.0417(19) Uani 1 1 d . . . . .
H59 H 0.854865 0.052360 0.448085 0.050 Uiso 1 1 calc R U . . .
C60 C 0.8397(4) 0.1778(5) 0.3559(2) 0.0333(16) Uani 1 1 d . . . . .
C61 C 0.8303(5) 0.2331(5) 0.3822(3) 0.046(2) Uani 1 1 d . . . . .
H61 H 0.827651 0.214255 0.406106 0.055 Uiso 1 1 calc R U . . .
C62 C 0.8246(6) 0.3152(6) 0.3743(3) 0.063(3) Uani 1 1 d . . . . .
H62 H 0.817010 0.352310 0.392318 0.075 Uiso 1 1 calc R U . . .
C63 C 0.8300(6) 0.3434(6) 0.3397(4) 0.072(4) Uani 1 1 d . . . . .
H63 H 0.828016 0.400094 0.334586 0.086 Uiso 1 1 calc R U . . .
C64 C 0.8381(5) 0.2894(7) 0.3132(3) 0.062(3) Uani 1 1 d . . . . .
H64 H 0.840008 0.308556 0.289259 0.074 Uiso 1 1 calc R U . . .
C65 C 0.8435(4) 0.2066(6) 0.3210(3) 0.047(2) Uani 1 1 d . . . . .
H65 H 0.849752 0.169597 0.302567 0.056 Uiso 1 1 calc R U . . .
Ru2 Ru 0.30850(2) 0.51653(3) 0.35761(2) 0.02379(13) Uani 1 1 d . . . . .
P5 P 0.37380(8) 0.40728(11) 0.35330(5) 0.0272(4) Uani 1 1 d . . . . .
P6 P 0.28441(8) 0.39533(11) 0.39032(5) 0.0267(4) Uani 1 1 d . . . . .
P7 P 0.23164(8) 0.49080(11) 0.30662(5) 0.0240(3) Uani 1 1 d . . . . .
P8 P 0.22686(8) 0.59558(11) 0.36281(5) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.3636(2) 0.5812(3) 0.40478(14) 0.0301(11) Uani 1 1 d . . . . .
N2 N 0.4026(3) 0.7376(4) 0.34509(18) 0.0302(13) Uani 1 1 d . . . . .
C66 C 0.3444(3) 0.6083(4) 0.3340(2) 0.0264(14) Uani 1 1 d . . . . .
H66 H 0.337701 0.613644 0.307725 0.032 Uiso 1 1 calc R U . . .
C67 C 0.3790(3) 0.6626(4) 0.3580(2) 0.0286(15) Uani 1 1 d . . . . .
C68 C 0.3868(3) 0.6476(5) 0.3965(2) 0.0297(15) Uani 1 1 d . . . . .
C69 C 0.4174(3) 0.7008(5) 0.4277(2) 0.0345(17) Uani 1 1 d . . . . .
C70 C 0.4132(4) 0.7852(5) 0.4260(2) 0.0359(17) Uani 1 1 d . . . . .
H70 H 0.390208 0.810476 0.403983 0.043 Uiso 1 1 calc R U . . .
C71 C 0.4423(4) 0.8331(6) 0.4559(3) 0.043(2) Uani 1 1 d . . . . .
H71 H 0.438337 0.890597 0.454712 0.052 Uiso 1 1 calc R U . . .
C72 C 0.4771(4) 0.7964(6) 0.4876(3) 0.046(2) Uani 1 1 d . . . . .
H72 H 0.497695 0.828787 0.508046 0.056 Uiso 1 1 calc R U . . .
C73 C 0.4818(4) 0.7129(7) 0.4895(3) 0.049(2) Uani 1 1 d . . . . .
H73 H 0.505925 0.688199 0.511304 0.059 Uiso 1 1 calc R U . . .
C74 C 0.4520(4) 0.6642(6) 0.4602(2) 0.044(2) Uani 1 1 d . . . . .
H74 H 0.454980 0.606667 0.462057 0.053 Uiso 1 1 calc R U . . .
C75 C 0.3606(4) 0.7917(5) 0.3275(2) 0.0363(18) Uani 1 1 d . . . . .
H75 H 0.319208 0.779197 0.323839 0.044 Uiso 1 1 calc R U . . .
C76 C 0.3777(5) 0.8656(5) 0.3147(3) 0.046(2) Uani 1 1 d . . . . .
H76 H 0.348357 0.904095 0.302977 0.055 Uiso 1 1 calc R U . . .
C77 C 0.4363(6) 0.8814(6) 0.3192(3) 0.058(3) Uani 1 1 d . . . . .
H77 H 0.448524 0.930763 0.309916 0.070 Uiso 1 1 calc R U . . .
C78 C 0.4787(5) 0.8271(6) 0.3371(3) 0.056(3) Uani 1 1 d . . . . .
H78 H 0.519967 0.839895 0.340625 0.067 Uiso 1 1 calc R U . . .
C79 C 0.4621(4) 0.7527(5) 0.3503(3) 0.0397(19) Uani 1 1 d . . . . .
C80 C 0.5071(4) 0.6925(7) 0.3697(4) 0.060(3) Uani 1 1 d . . . . .
H80A H 0.512840 0.698337 0.396730 0.090 Uiso 1 1 calc R U . . .
H80B H 0.545242 0.701969 0.362975 0.090 Uiso 1 1 calc R U . . .
H80C H 0.492833 0.637391 0.362166 0.090 Uiso 1 1 calc R U . . .
C81 C 0.1974(4) 0.5867(5) 0.4038(2) 0.0319(16) Uani 1 1 d . . . . .
C82 C 0.2356(4) 0.5644(5) 0.4378(2) 0.0376(18) Uani 1 1 d . . . . .
H82 H 0.277438 0.560546 0.439759 0.045 Uiso 1 1 calc R U . . .
C83 C 0.2139(5) 0.5480(6) 0.4687(3) 0.050(2) Uani 1 1 d . . . . .
H83 H 0.240587 0.533097 0.491664 0.060 Uiso 1 1 calc R U . . .
C84 C 0.1525(5) 0.5533(6) 0.4661(3) 0.054(2) Uani 1 1 d . . . . .
H84 H 0.136782 0.539903 0.486841 0.064 Uiso 1 1 calc R U . . .
C85 C 0.1142(4) 0.5787(7) 0.4325(3) 0.051(2) Uani 1 1 d . . . . .
H85 H 0.072409 0.584356 0.430668 0.062 Uiso 1 1 calc R U . . .
C86 C 0.1369(4) 0.5954(5) 0.4022(2) 0.0395(18) Uani 1 1 d . . . . .
H86 H 0.110596 0.613223 0.379591 0.047 Uiso 1 1 calc R U . . .
C87 C 0.2254(3) 0.7043(5) 0.3547(2) 0.0289(15) Uani 1 1 d . . . . .
C88 C 0.2542(4) 0.7547(5) 0.3843(2) 0.0378(18) Uani 1 1 d . . . . .
H88 H 0.272006 0.731102 0.407872 0.045 Uiso 1 1 calc R U . . .
C89 C 0.2571(5) 0.8376(5) 0.3800(3) 0.047(2) Uani 1 1 d . . . . .
H89 H 0.276726 0.870628 0.400385 0.056 Uiso 1 1 calc R U . . .
C90 C 0.2314(5) 0.8727(6) 0.3458(3) 0.053(2) Uani 1 1 d . . . . .
H90 H 0.233528 0.929873 0.342766 0.063 Uiso 1 1 calc R U . . .
C91 C 0.2022(4) 0.8242(6) 0.3155(3) 0.048(2) Uani 1 1 d . . . . .
H91 H 0.184276 0.848256 0.292058 0.057 Uiso 1 1 calc R U . . .
C92 C 0.1999(4) 0.7405(5) 0.3204(2) 0.0393(18) Uani 1 1 d . . . . .
H92 H 0.180614 0.707289 0.299934 0.047 Uiso 1 1 calc R U . . .
C93 C 0.1736(3) 0.5455(5) 0.3244(2) 0.0295(15) Uani 1 1 d . . . . .
H93A H 0.150410 0.584550 0.306026 0.035 Uiso 1 1 calc R U . . .
H93B H 0.146014 0.508160 0.333106 0.035 Uiso 1 1 calc R U . . .
C94 C 0.1994(3) 0.3917(4) 0.2908(2) 0.0260(14) Uani 1 1 d . . . . .
C95 C 0.1405(3) 0.3705(5) 0.2896(2) 0.0328(16) Uani 1 1 d . . . . .
H95 H 0.114857 0.407901 0.297774 0.039 Uiso 1 1 calc R U . . .
C96 C 0.1190(4) 0.2940(5) 0.2762(3) 0.0378(18) Uani 1 1 d . . . . .
H96 H 0.078636 0.279672 0.275437 0.045 Uiso 1 1 calc R U . . .
C97 C 0.1551(4) 0.2393(5) 0.2641(2) 0.0389(18) Uani 1 1 d . . . . .
H97 H 0.139969 0.187208 0.255411 0.047 Uiso 1 1 calc R U . . .
C98 C 0.2141(4) 0.2601(5) 0.2647(2) 0.0340(16) Uani 1 1 d . . . . .
H98 H 0.239350 0.222514 0.256280 0.041 Uiso 1 1 calc R U . . .
C99 C 0.2355(3) 0.3362(5) 0.2776(2) 0.0288(15) Uani 1 1 d . . . . .
H99 H 0.275390 0.350951 0.277400 0.035 Uiso 1 1 calc R U . . .
C100 C 0.2316(3) 0.5345(4) 0.2613(2) 0.0261(14) Uani 1 1 d . . . . .
C101 C 0.1779(3) 0.5577(4) 0.2367(2) 0.0300(15) Uani 1 1 d . . . . .
H101 H 0.141925 0.558253 0.245152 0.036 Uiso 1 1 calc R U . . .
C102 C 0.1762(4) 0.5801(5) 0.2002(2) 0.0345(17) Uani 1 1 d . . . . .
H102 H 0.139569 0.596703 0.183829 0.041 Uiso 1 1 calc R U . . .
C103 C 0.2290(4) 0.5778(5) 0.1879(2) 0.0382(18) Uani 1 1 d . . . . .
H103 H 0.228409 0.592558 0.162986 0.046 Uiso 1 1 calc R U . . .
C104 C 0.2819(4) 0.5543(5) 0.2119(2) 0.0344(17) Uani 1 1 d . . . . .
H104 H 0.317809 0.553354 0.203387 0.041 Uiso 1 1 calc R U . . .
C105 C 0.2835(3) 0.5319(4) 0.2481(2) 0.0289(15) Uani 1 1 d . . . . .
H105 H 0.320191 0.514668 0.264144 0.035 Uiso 1 1 calc R U . . .
C106 C 0.3952(3) 0.3680(5) 0.3126(2) 0.0289(15) Uani 1 1 d . . . . .
C107 C 0.4210(3) 0.4212(5) 0.2920(2) 0.0362(17) Uani 1 1 d . . . . .
H107 H 0.423194 0.477545 0.297905 0.043 Uiso 1 1 calc R U . . .
C108 C 0.4440(4) 0.3926(6) 0.2628(3) 0.045(2) Uani 1 1 d . . . . .
H108 H 0.462569 0.429332 0.249200 0.055 Uiso 1 1 calc R U . . .
C109 C 0.4397(4) 0.3113(7) 0.2535(3) 0.048(2) Uani 1 1 d . . . . .
H109 H 0.454736 0.291764 0.233282 0.057 Uiso 1 1 calc R U . . .
C110 C 0.4131(4) 0.2580(6) 0.2741(3) 0.0419(19) Uani 1 1 d . . . . .
H110 H 0.409414 0.202018 0.267660 0.050 Uiso 1 1 calc R U . . .
C111 C 0.3922(4) 0.2855(5) 0.3035(2) 0.0348(17) Uani 1 1 d . . . . .
H111 H 0.375626 0.248167 0.317884 0.042 Uiso 1 1 calc R U . . .
C112 C 0.4467(3) 0.4069(5) 0.3858(2) 0.0344(17) Uani 1 1 d . . . . .
C113 C 0.4744(4) 0.3358(6) 0.4016(2) 0.0402(19) Uani 1 1 d . . . . .
H113 H 0.453096 0.285807 0.398158 0.048 Uiso 1 1 calc R U . . .
C114 C 0.5340(4) 0.3382(7) 0.4228(3) 0.051(2) Uani 1 1 d . . . . .
H114 H 0.553299 0.289641 0.433340 0.061 Uiso 1 1 calc R U . . .
C115 C 0.5646(4) 0.4114(7) 0.4281(3) 0.059(3) Uani 1 1 d . . . . .
H115 H 0.604782 0.413010 0.442721 0.071 Uiso 1 1 calc R U . . .
C116 C 0.5373(5) 0.4821(7) 0.4126(4) 0.062(3) Uani 1 1 d . . . . .
H116 H 0.558278 0.532408 0.416370 0.075 Uiso 1 1 calc R U . . .
C117 C 0.4784(4) 0.4786(6) 0.3911(3) 0.050(2) Uani 1 1 d . . . . .
H117 H 0.459665 0.526963 0.379909 0.060 Uiso 1 1 calc R U . . .
C118 C 0.3298(3) 0.3275(5) 0.3687(2) 0.0298(15) Uani 1 1 d . . . . .
H11A H 0.355027 0.290061 0.386992 0.036 Uiso 1 1 calc R U . . .
H11B H 0.305198 0.296126 0.347613 0.036 Uiso 1 1 calc R U . . .
C119 C 0.3160(3) 0.3851(5) 0.4405(2) 0.0306(15) Uani 1 1 d . . . . .
C120 C 0.3673(4) 0.4287(5) 0.4571(2) 0.0399(19) Uani 1 1 d . . . . .
H120 H 0.385801 0.462918 0.442442 0.048 Uiso 1 1 calc R U . . .
C121 C 0.3913(4) 0.4219(6) 0.4955(3) 0.049(2) Uani 1 1 d . . . . .
H121 H 0.425970 0.452402 0.507007 0.058 Uiso 1 1 calc R U . . .
C122 C 0.3651(5) 0.3712(7) 0.5167(3) 0.054(2) Uani 1 1 d . . . . .
H122 H 0.382196 0.366544 0.542769 0.064 Uiso 1 1 calc R U . . .
C123 C 0.3143(5) 0.3273(7) 0.5006(3) 0.056(3) Uani 1 1 d . . . . .
H123 H 0.296381 0.292720 0.515354 0.067 Uiso 1 1 calc R U . . .
C124 C 0.2897(4) 0.3342(6) 0.4624(2) 0.045(2) Uani 1 1 d . . . . .
H124 H 0.254718 0.304057 0.451172 0.055 Uiso 1 1 calc R U . . .
C125 C 0.2123(3) 0.3429(5) 0.3833(2) 0.0297(15) Uani 1 1 d . . . . .
C126 C 0.2040(4) 0.2642(6) 0.3696(3) 0.046(2) Uani 1 1 d . . . . .
H126 H 0.236414 0.236228 0.363370 0.055 Uiso 1 1 calc R U . . .
C127 C 0.1490(5) 0.2261(7) 0.3648(3) 0.061(3) Uani 1 1 d . . . . .
H127 H 0.143968 0.172705 0.354695 0.073 Uiso 1 1 calc R U . . .
C128 C 0.1025(5) 0.2633(7) 0.3742(3) 0.060(3) Uani 1 1 d . . . . .
H128 H 0.064827 0.236585 0.370401 0.072 Uiso 1 1 calc R U . . .
C129 C 0.1100(4) 0.3414(6) 0.3895(4) 0.057(3) Uani 1 1 d . . . . .
H129 H 0.077907 0.367765 0.396870 0.069 Uiso 1 1 calc R U . . .
C130 C 0.1651(4) 0.3799(5) 0.3940(3) 0.046(2) Uani 1 1 d . . . . .
H130 H 0.170405 0.432877 0.404505 0.055 Uiso 1 1 calc R U . . .
S1 S 0.40801(13) 0.07650(18) 0.40794(7) 0.0599(7) Uani 1 1 d . . . . .
F1 F 0.3629(6) 0.1556(8) 0.4549(3) 0.146(5) Uani 1 1 d . . . . .
F2 F 0.3555(7) 0.0286(9) 0.4597(3) 0.170(6) Uani 1 1 d . . . . .
F3 F 0.2983(5) 0.0890(10) 0.4143(3) 0.159(6) Uani 1 1 d . . . . .
O3 O 0.3962(5) 0.1453(5) 0.3833(2) 0.078(3) Uani 1 1 d . . . . .
O4 O 0.4630(5) 0.0780(9) 0.4351(3) 0.134(6) Uani 1 1 d . . . . .
O5 O 0.3930(6) -0.0006(5) 0.3906(3) 0.103(4) Uani 1 1 d . . . . .
C131 C 0.3528(9) 0.0870(12) 0.4355(4) 0.105(6) Uani 1 1 d . . . . .
S2 S 0.48354(10) 0.57093(14) 0.19832(7) 0.0433(5) Uani 1 1 d . . . . .
F4 F 0.4029(4) 0.5415(5) 0.1371(2) 0.111(4) Uani 1 1 d . . . . .
F5 F 0.4806(3) 0.4678(4) 0.1439(2) 0.0713(19) Uani 1 1 d . . . . .
F6 F 0.4170(4) 0.4421(5) 0.1763(2) 0.092(3) Uani 1 1 d . . . . .
O6 O 0.5059(4) 0.6307(4) 0.1770(2) 0.065(2) Uani 1 1 d . . . . .
O7 O 0.5284(3) 0.5207(4) 0.22138(19) 0.0500(16) Uani 1 1 d . . . . .
O8 O 0.4375(3) 0.5982(6) 0.2155(2) 0.071(2) Uani 1 1 d . . . . .
C132 C 0.4435(4) 0.5011(6) 0.1627(3) 0.047(2) Uani 1 1 d . . . . .
S3 S 0.71379(18) 0.5288(2) 0.40428(10) 0.0804(9) Uani 1 1 d . . . . .
F7 F 0.8192(6) 0.5812(10) 0.4007(3) 0.176(7) Uani 1 1 d . . . . .
F8 F 0.8192(5) 0.4878(8) 0.4410(3) 0.137(4) Uani 1 1 d . . . . .
F9 F 0.7939(6) 0.6076(8) 0.4517(3) 0.148(5) Uani 1 1 d . . . . .
O9 O 0.6925(5) 0.5970(6) 0.3867(3) 0.108(4) Uani 1 1 d . . . . .
O10 O 0.6923(5) 0.5012(6) 0.4361(3) 0.090(3) Uani 1 1 d . . . . .
O11 O 0.7207(6) 0.4654(8) 0.3784(3) 0.129(5) Uani 1 1 d . . . . .
C133 C 0.7879(8) 0.5562(11) 0.4248(4) 0.087(4) Uani 1 1 d . . . . .
S4 S 0.49917(14) 0.06862(18) 0.23505(13) 0.0788(10) Uani 1 1 d . . . . .
F10 F 0.5400(4) 0.0807(7) 0.1758(3) 0.125(4) Uani 1 1 d . . . . .
F11 F 0.4621(4) 0.0039(7) 0.1684(4) 0.126(4) Uani 1 1 d . . . . .
F12 F 0.5459(5) -0.0404(6) 0.1971(3) 0.123(4) Uani 1 1 d . . . . .
O12 O 0.4641(6) 0.1394(6) 0.2175(5) 0.149(6) Uani 1 1 d . . . . .
O13 O 0.4634(4) 0.0084(6) 0.2465(4) 0.101(4) Uani 1 1 d . . . . .
O14 O 0.5564(5) 0.0790(8) 0.2577(3) 0.118(5) Uani 1 1 d . . . . .
C134 C 0.5095(6) 0.0315(12) 0.1930(5) 0.108(7) Uani 1 1 d . . . . .
O15 O 0.3658(4) 0.3243(7) 0.0307(3) 0.085(3) Uani 1 1 d . . . . .
C135 C 0.3476(8) 0.4254(14) 0.0714(5) 0.120(7) Uani 1 1 d . . . . .
H13A H 0.378054 0.458423 0.063775 0.181 Uiso 1 1 calc R U . . .
H13B H 0.366418 0.393949 0.093716 0.181 Uiso 1 1 calc R U . . .
H13C H 0.316718 0.461054 0.077019 0.181 Uiso 1 1 calc R U . . .
C136 C 0.3204(6) 0.3705(12) 0.0415(5) 0.096(5) Uani 1 1 d . . . . .
H13D H 0.292313 0.333465 0.049973 0.116 Uiso 1 1 calc R U . . .
H13E H 0.297319 0.401887 0.019916 0.116 Uiso 1 1 calc R U . . .
C137 C 0.3415(7) 0.2661(10) 0.0035(4) 0.092(5) Uani 1 1 d . . . . .
H13F H 0.314881 0.293081 -0.018338 0.110 Uiso 1 1 calc R U . . .
H13G H 0.317270 0.226396 0.013696 0.110 Uiso 1 1 calc R U . . .
C138 C 0.3905(10) 0.2235(10) -0.0083(6) 0.118(7) Uani 1 1 d . . . . .
H13H H 0.373804 0.179221 -0.025384 0.177 Uiso 1 1 calc R U . . .
H13I H 0.418745 0.201183 0.013722 0.177 Uiso 1 1 calc R U . . .
H13J H 0.411549 0.261964 -0.020925 0.177 Uiso 1 1 calc R U . . .
O16 O 0.5726(10) 0.5361(15) 0.3334(7) 0.108(7) Uani 0.5 1 d . . P . .
H16A H 0.599285 0.568317 0.345402 0.130 Uiso 0.5 1 d R U P . .
H16B H 0.559515 0.502373 0.346942 0.130 Uiso 0.5 1 d R U P . .
O17 O 0.4621(6) 0.6184(7) 0.2924(3) 0.108(4) Uani 1 1 d . . . . .
H17A H 0.456347 0.610386 0.269097 0.129 Uiso 1 1 d R U . . .
H17B H 0.493987 0.593756 0.303477 0.129 Uiso 1 1 d R U . . .
O18 O 0.0115(13) 0.4265(18) 0.4539(8) 0.136(7) Uani 0.5 1 d D U P . .
C139 C -0.0454(19) 0.471(3) 0.3938(12) 0.135(10) Uani 0.5 1 d D U P . .
H13K H -0.074153 0.453082 0.371159 0.202 Uiso 0.5 1 calc R U P . .
H13L H -0.006316 0.480782 0.388331 0.202 Uiso 0.5 1 calc R U P . .
H13M H -0.059738 0.521941 0.402692 0.202 Uiso 0.5 1 calc R U P . .
C140 C -0.0392(17) 0.406(3) 0.4238(10) 0.132(7) Uani 0.5 1 d D U P . .
H14A H -0.076070 0.404157 0.433145 0.158 Uiso 0.5 1 calc R U P . .
H14B H -0.033096 0.352503 0.413381 0.158 Uiso 0.5 1 calc R U P . .
C141 C 0.019(2) 0.355(2) 0.4774(11) 0.142(8) Uani 0.5 1 d D U P . .
H14C H 0.049137 0.316309 0.471716 0.170 Uiso 0.5 1 calc R U P . .
H14D H -0.018774 0.326463 0.476749 0.170 Uiso 0.5 1 calc R U P . .
C142 C 0.043(2) 0.401(3) 0.5131(12) 0.148(10) Uani 0.5 1 d D U P . .
H14E H 0.024471 0.454652 0.511156 0.222 Uiso 0.5 1 calc R U P . .
H14F H 0.086600 0.406361 0.517561 0.222 Uiso 0.5 1 calc R U P . .
H14G H 0.033254 0.370774 0.533811 0.222 Uiso 0.5 1 calc R U P . .


_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 C1 2.038(7) . ?
Ru1 O1 2.140(5) . ?
Ru1 P3 2.2882(19) . ?
Ru1 P4 2.3420(19) . ?
Ru1 P1 2.376(2) . ?
Ru1 P2 2.4439(19) . ?
P1 C22 1.820(8) . ?
P1 C16 1.825(8) . ?
P1 C28 1.831(8) . ?
P2 C29 1.831(8) . ?
P2 C35 1.835(8) . ?
P2 C28 1.852(8) . ?
P3 C47 1.824(8) . ?
P3 C53 1.831(8) . ?
P3 C41 1.832(8) . ?
P4 C54 1.807(8) . ?
P4 C60 1.813(8) . ?
P4 C53 1.827(8) . ?
O1 C3 1.274(10) . ?
N1 C14 1.355(11) . ?
N1 C10 1.356(13) . ?
N1 C2 1.467(10) . ?
C1 C2 1.372(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.424(12) . ?
C3 C4 1.468(11) . ?
C4 C5 1.395(13) . ?
C4 C9 1.402(13) . ?
C5 C6 1.380(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.409(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.357(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.375(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.493(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.378(14) . ?
C16 C21 1.387(14) . ?
C17 C18 1.402(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(15) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.378(12) . ?
C22 C27 1.400(13) . ?
C23 C24 1.396(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.359(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.389(13) . ?
C29 C34 1.389(12) . ?
C30 C31 1.390(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.370(12) . ?
C35 C40 1.381(12) . ?
C36 C37 1.406(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.381(11) . ?
C41 C42 1.398(10) . ?
C42 C43 1.379(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.384(11) . ?
C47 C48 1.399(11) . ?
C48 C49 1.384(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(12) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.370(12) . ?
C54 C59 1.385(12) . ?
C55 C56 1.396(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(17) . ?
C57 H57 0.9500 . ?
C58 C59 1.409(13) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.386(12) . ?
C60 C65 1.396(12) . ?
C61 C62 1.382(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.390(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(14) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
Ru2 C66 2.016(7) . ?
Ru2 O2 2.168(5) . ?
Ru2 P7 2.2879(18) . ?
Ru2 P8 2.3281(19) . ?
Ru2 P5 2.3704(19) . ?
Ru2 P6 2.4618(18) . ?
P5 C112 1.809(8) . ?
P5 C106 1.809(8) . ?
P5 C118 1.829(8) . ?
P6 C119 1.828(7) . ?
P6 C125 1.830(8) . ?
P6 C118 1.836(8) . ?
P7 C100 1.823(7) . ?
P7 C94 1.827(7) . ?
P7 C93 1.855(8) . ?
P8 C81 1.806(8) . ?
P8 C87 1.812(8) . ?
P8 C93 1.831(7) . ?
O2 C68 1.284(9) . ?
N2 C79 1.355(10) . ?
N2 C75 1.359(11) . ?
N2 C67 1.472(9) . ?
C66 C67 1.369(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.409(10) . ?
C68 C69 1.482(10) . ?
C69 C70 1.392(12) . ?
C69 C74 1.404(12) . ?
C70 C71 1.391(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(14) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(15) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(13) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.393(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.342(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.367(16) . ?
C77 H77 0.9500 . ?
C78 C79 1.404(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.485(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.384(11) . ?
C81 C82 1.397(11) . ?
C82 C83 1.377(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.393(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.399(15) . ?
C84 H84 0.9500 . ?
C85 C86 1.374(12) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.393(11) . ?
C87 C88 1.405(11) . ?
C88 C89 1.375(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.384(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.404(15) . ?
C90 H90 0.9500 . ?
C91 C92 1.392(12) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.389(10) . ?
C94 C99 1.397(10) . ?
C95 C96 1.398(11) . ?
C95 H95 0.9500 . ?
C96 C97 1.369(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.393(12) . ?
C97 H97 0.9500 . ?
C98 C99 1.387(11) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.393(10) . ?
C100 C101 1.397(10) . ?
C101 C102 1.390(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.395(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.375(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.378(11) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.383(11) . ?
C106 C111 1.395(11) . ?
C107 C108 1.393(13) . ?
C107 H107 0.9500 . ?
C108 C109 1.378(14) . ?
C108 H108 0.9500 . ?
C109 C110 1.397(13) . ?
C109 H109 0.9500 . ?
C110 C111 1.364(12) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C117 1.374(12) . ?
C112 C113 1.392(11) . ?
C113 C114 1.402(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.385(15) . ?
C114 H114 0.9500 . ?
C115 C116 1.379(14) . ?
C115 H115 0.9500 . ?
C116 C117 1.395(13) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C119 C120 1.388(11) . ?
C119 C124 1.400(11) . ?
C120 C121 1.395(12) . ?
C120 H120 0.9500 . ?
C121 C122 1.380(14) . ?
C121 H121 0.9500 . ?
C122 C123 1.379(15) . ?
C122 H122 0.9500 . ?
C123 C124 1.389(12) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C130 1.380(12) . ?
C125 C126 1.386(12) . ?
C126 C127 1.383(13) . ?
C126 H126 0.9500 . ?
C127 C128 1.348(17) . ?
C127 H127 0.9500 . ?
C128 C129 1.397(16) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(12) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
S1 O4 1.412(9) . ?
S1 O5 1.425(10) . ?
S1 O3 1.436(9) . ?
S1 C131 1.816(17) . ?
F1 C131 1.32(2) . ?
F2 C131 1.303(19) . ?
F3 C131 1.31(2) . ?
S2 O7 1.431(7) . ?
S2 O6 1.431(8) . ?
S2 O8 1.432(7) . ?
S2 C132 1.820(10) . ?
F4 C132 1.334(12) . ?
F5 C132 1.339(11) . ?
F6 C132 1.308(12) . ?
S3 O9 1.328(9) . ?
S3 O11 1.449(11) . ?
S3 O10 1.452(10) . ?
S3 C133 1.748(16) . ?
F7 C133 1.338(17) . ?
F8 C133 1.39(2) . ?
F9 C133 1.285(17) . ?
S4 O14 1.389(11) . ?
S4 O13 1.416(9) . ?
S4 O12 1.474(13) . ?
S4 C134 1.74(2) . ?
F10 C134 1.329(14) . ?
F11 C134 1.319(18) . ?
F12 C134 1.44(2) . ?
O15 C137 1.403(16) . ?
O15 C136 1.423(18) . ?
C135 C136 1.45(2) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C136 H13D 0.9900 . ?
C136 H13E 0.9900 . ?
C137 C138 1.48(2) . ?
C137 H13F 0.9900 . ?
C137 H13G 0.9900 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8500 . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8500 . ?
O18 C140 1.439(19) . ?
O18 C141 1.448(19) . ?
C139 C140 1.520(19) . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C139 H13M 0.9800 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.50(2) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C142 H14G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 O1 76.3(3) . . ?
C1 Ru1 P3 95.1(2) . . ?
O1 Ru1 P3 161.22(16) . . ?
C1 Ru1 P4 91.3(2) . . ?
O1 Ru1 P4 91.65(16) . . ?
P3 Ru1 P4 71.61(7) . . ?
C1 Ru1 P1 102.7(2) . . ?
O1 Ru1 P1 97.02(16) . . ?
P3 Ru1 P1 101.21(7) . . ?
P4 Ru1 P1 164.87(7) . . ?
C1 Ru1 P2 169.6(2) . . ?
O1 Ru1 P2 97.85(15) . . ?
P3 Ru1 P2 92.86(7) . . ?
P4 Ru1 P2 97.50(7) . . ?
P1 Ru1 P2 69.10(7) . . ?
C22 P1 C16 102.5(4) . . ?
C22 P1 C28 106.3(4) . . ?
C16 P1 C28 108.0(4) . . ?
C22 P1 Ru1 130.1(3) . . ?
C16 P1 Ru1 112.2(3) . . ?
C28 P1 Ru1 96.0(3) . . ?
C29 P2 C35 101.3(4) . . ?
C29 P2 C28 104.2(4) . . ?
C35 P2 C28 105.6(4) . . ?
C29 P2 Ru1 122.0(3) . . ?
C35 P2 Ru1 126.7(3) . . ?
C28 P2 Ru1 93.2(2) . . ?
C47 P3 C53 106.0(3) . . ?
C47 P3 C41 97.6(3) . . ?
C53 P3 C41 106.0(3) . . ?
C47 P3 Ru1 129.0(3) . . ?
C53 P3 Ru1 95.7(2) . . ?
C41 P3 Ru1 120.2(2) . . ?
C54 P4 C60 99.8(4) . . ?
C54 P4 C53 107.6(4) . . ?
C60 P4 C53 108.8(4) . . ?
C54 P4 Ru1 124.8(3) . . ?
C60 P4 Ru1 120.5(3) . . ?
C53 P4 Ru1 94.0(3) . . ?
C3 O1 Ru1 116.1(5) . . ?
C14 N1 C10 120.5(8) . . ?
C14 N1 C2 123.2(8) . . ?
C10 N1 C2 116.3(7) . . ?
C2 C1 Ru1 115.5(6) . . ?
C2 C1 H1 122.3 . . ?
Ru1 C1 H1 122.3 . . ?
C1 C2 C3 116.2(7) . . ?
C1 C2 N1 121.6(8) . . ?
C3 C2 N1 121.7(7) . . ?
O1 C3 C2 115.6(7) . . ?
O1 C3 C4 116.5(7) . . ?
C2 C3 C4 127.9(8) . . ?
C5 C4 C9 119.4(8) . . ?
C5 C4 C3 122.8(8) . . ?
C9 C4 C3 117.7(8) . . ?
C6 C5 C4 121.2(11) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.2(12) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 121.6(10) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 120.2(12) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 119.3(11) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
N1 C10 C11 122.9(10) . . ?
N1 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 117.7(11) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 119.8(10) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 121.0(10) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 118.1(10) . . ?
N1 C14 C15 119.0(8) . . ?
C13 C14 C15 122.9(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.9(9) . . ?
C17 C16 P1 116.5(7) . . ?
C21 C16 P1 123.6(7) . . ?
C16 C17 C18 120.2(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 118.7(11) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 120.7(10) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.2(11) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 119.0(11) . . ?
C20 C21 H21 120.5 . . ?
C16 C21 H21 120.5 . . ?
C23 C22 C27 118.6(8) . . ?
C23 C22 P1 119.9(7) . . ?
C27 C22 P1 121.4(7) . . ?
C22 C23 C24 120.3(9) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.1(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.0(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.6(9) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
P1 C28 P2 95.9(4) . . ?
P1 C28 H28A 112.6 . . ?
P2 C28 H28A 112.6 . . ?
P1 C28 H28B 112.6 . . ?
P2 C28 H28B 112.6 . . ?
H28A C28 H28B 110.1 . . ?
C30 C29 C34 118.0(8) . . ?
C30 C29 P2 120.3(7) . . ?
C34 C29 P2 121.6(7) . . ?
C29 C30 C31 120.9(9) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.5(10) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 119.4(9) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.5(10) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 121.7(10) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C36 C35 C40 119.1(8) . . ?
C36 C35 P2 122.8(7) . . ?
C40 C35 P2 118.0(6) . . ?
C35 C36 C37 120.2(10) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.0(10) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.3(9) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 119.3(9) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 121.0(9) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C46 C41 C42 119.4(7) . . ?
C46 C41 P3 120.7(6) . . ?
C42 C41 P3 118.9(6) . . ?
C43 C42 C41 119.9(8) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.3(8) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.5(8) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.2(9) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C41 C46 C45 120.5(8) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C47 C48 119.4(7) . . ?
C52 C47 P3 122.7(6) . . ?
C48 C47 P3 117.6(6) . . ?
C49 C48 C47 120.3(8) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.2(8) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 120.0(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.2(8) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
P4 C53 P3 95.6(4) . . ?
P4 C53 H53A 112.6 . . ?
P3 C53 H53A 112.6 . . ?
P4 C53 H53B 112.6 . . ?
P3 C53 H53B 112.6 . . ?
H53A C53 H53B 110.1 . . ?
C55 C54 C59 119.7(8) . . ?
C55 C54 P4 119.9(6) . . ?
C59 C54 P4 120.3(7) . . ?
C54 C55 C56 120.8(9) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 119.8(10) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 119.6(9) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 120.9(10) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C54 C59 C58 119.1(9) . . ?
C54 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C61 C60 C65 118.7(8) . . ?
C61 C60 P4 117.1(6) . . ?
C65 C60 P4 124.2(7) . . ?
C62 C61 C60 121.0(10) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 119.8(10) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 119.9(10) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.5(10) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C60 120.1(10) . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
C66 Ru2 O2 76.1(2) . . ?
C66 Ru2 P7 95.6(2) . . ?
O2 Ru2 P7 159.45(15) . . ?
C66 Ru2 P8 92.3(2) . . ?
O2 Ru2 P8 89.17(15) . . ?
P7 Ru2 P8 72.19(6) . . ?
C66 Ru2 P5 101.9(2) . . ?
O2 Ru2 P5 99.75(15) . . ?
P7 Ru2 P5 100.36(7) . . ?
P8 Ru2 P5 164.67(7) . . ?
C66 Ru2 P6 169.1(2) . . ?
O2 Ru2 P6 99.18(14) . . ?
P7 Ru2 P6 91.93(6) . . ?
P8 Ru2 P6 97.47(7) . . ?
P5 Ru2 P6 68.94(7) . . ?
C112 P5 C106 98.9(3) . . ?
C112 P5 C118 106.5(4) . . ?
C106 P5 C118 106.5(4) . . ?
C112 P5 Ru2 117.2(3) . . ?
C106 P5 Ru2 129.0(3) . . ?
C118 P5 Ru2 96.7(2) . . ?
C119 P6 C125 102.9(4) . . ?
C119 P6 C118 104.8(4) . . ?
C125 P6 C118 104.1(4) . . ?
C119 P6 Ru2 119.4(3) . . ?
C125 P6 Ru2 128.0(2) . . ?
C118 P6 Ru2 93.4(2) . . ?
C100 P7 C94 98.5(3) . . ?
C100 P7 C93 107.1(3) . . ?
C94 P7 C93 106.0(3) . . ?
C100 P7 Ru2 120.8(2) . . ?
C94 P7 Ru2 126.9(2) . . ?
C93 P7 Ru2 95.6(2) . . ?
C81 P8 C87 102.9(4) . . ?
C81 P8 C93 107.3(4) . . ?
C87 P8 C93 109.4(4) . . ?
C81 P8 Ru2 119.8(3) . . ?
C87 P8 Ru2 121.4(2) . . ?
C93 P8 Ru2 94.9(2) . . ?
C68 O2 Ru2 114.9(5) . . ?
C79 N2 C75 121.5(7) . . ?
C79 N2 C67 123.0(7) . . ?
C75 N2 C67 115.4(6) . . ?
C67 C66 Ru2 116.3(5) . . ?
C67 C66 H66 121.9 . . ?
Ru2 C66 H66 121.9 . . ?
C66 C67 C68 116.8(7) . . ?
C66 C67 N2 122.5(7) . . ?
C68 C67 N2 120.5(6) . . ?
O2 C68 C67 115.5(7) . . ?
O2 C68 C69 117.5(7) . . ?
C67 C68 C69 127.0(7) . . ?
C70 C69 C74 119.1(8) . . ?
C70 C69 C68 122.6(7) . . ?
C74 C69 C68 118.4(8) . . ?
C71 C70 C69 120.8(8) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 C70 119.6(9) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 121.2(9) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C69 119.4(9) . . ?
C73 C74 H74 120.3 . . ?
C69 C74 H74 120.3 . . ?
N2 C75 C76 120.5(8) . . ?
N2 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 119.0(9) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C78 120.6(9) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C79 121.0(9) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 H78 119.5 . . ?
N2 C79 C78 117.4(8) . . ?
N2 C79 C80 120.4(8) . . ?
C78 C79 C80 122.2(8) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 118.1(8) . . ?
C86 C81 P8 122.1(6) . . ?
C82 C81 P8 119.7(6) . . ?
C83 C82 C81 121.6(9) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 119.5(9) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
C83 C84 C85 119.4(9) . . ?
C83 C84 H84 120.3 . . ?
C85 C84 H84 120.3 . . ?
C86 C85 C84 120.0(9) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 121.4(9) . . ?
C85 C86 H86 119.3 . . ?
C81 C86 H86 119.3 . . ?
C92 C87 C88 118.2(7) . . ?
C92 C87 P8 124.0(6) . . ?
C88 C87 P8 117.8(6) . . ?
C89 C88 C87 121.3(8) . . ?
C89 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C90 119.8(9) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C89 C90 C91 120.4(8) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C92 C91 C90 118.9(9) . . ?
C92 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
C91 C92 C87 121.3(9) . . ?
C91 C92 H92 119.4 . . ?
C87 C92 H92 119.4 . . ?
P8 C93 P7 95.1(3) . . ?
P8 C93 H93A 112.7 . . ?
P7 C93 H93A 112.7 . . ?
P8 C93 H93B 112.7 . . ?
P7 C93 H93B 112.7 . . ?
H93A C93 H93B 110.2 . . ?
C95 C94 C99 118.8(7) . . ?
C95 C94 P7 123.4(6) . . ?
C99 C94 P7 117.8(5) . . ?
C94 C95 C96 119.7(7) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C97 C96 C95 121.1(7) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C96 C97 C98 119.8(8) . . ?
C96 C97 H97 120.1 . . ?
C98 C97 H97 120.1 . . ?
C99 C98 C97 119.3(7) . . ?
C99 C98 H98 120.3 . . ?
C97 C98 H98 120.3 . . ?
C98 C99 C94 121.2(7) . . ?
C98 C99 H99 119.4 . . ?
C94 C99 H99 119.4 . . ?
C105 C100 C101 118.6(7) . . ?
C105 C100 P7 120.0(6) . . ?
C101 C100 P7 120.5(6) . . ?
C102 C101 C100 120.9(7) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C101 C102 C103 119.1(7) . . ?
C101 C102 H102 120.5 . . ?
C103 C102 H102 120.5 . . ?
C104 C103 C102 120.2(7) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.6(7) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C100 120.5(7) . . ?
C104 C105 H105 119.7 . . ?
C100 C105 H105 119.7 . . ?
C107 C106 C111 119.0(8) . . ?
C107 C106 P5 118.0(6) . . ?
C111 C106 P5 122.7(6) . . ?
C106 C107 C108 120.4(8) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C109 C108 C107 120.2(8) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 119.1(9) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 H109 120.5 . . ?
C111 C110 C109 120.8(9) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C110 C111 C106 120.5(8) . . ?
C110 C111 H111 119.7 . . ?
C106 C111 H111 119.7 . . ?
C117 C112 C113 119.2(8) . . ?
C117 C112 P5 117.8(6) . . ?
C113 C112 P5 122.6(7) . . ?
C112 C113 C114 119.8(9) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 119.8(9) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C116 C115 C114 120.6(9) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C117 118.9(10) . . ?
C115 C116 H116 120.6 . . ?
C117 C116 H116 120.6 . . ?
C112 C117 C116 121.7(9) . . ?
C112 C117 H117 119.2 . . ?
C116 C117 H117 119.2 . . ?
P5 C118 P6 96.6(4) . . ?
P5 C118 H11A 112.4 . . ?
P6 C118 H11A 112.4 . . ?
P5 C118 H11B 112.4 . . ?
P6 C118 H11B 112.4 . . ?
H11A C118 H11B 110.0 . . ?
C120 C119 C124 119.6(7) . . ?
C120 C119 P6 119.1(6) . . ?
C124 C119 P6 121.3(6) . . ?
C119 C120 C121 119.5(8) . . ?
C119 C120 H120 120.3 . . ?
C121 C120 H120 120.3 . . ?
C122 C121 C120 120.4(9) . . ?
C122 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
C123 C122 C121 120.6(9) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C124 119.5(9) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C123 C124 C119 120.5(9) . . ?
C123 C124 H124 119.8 . . ?
C119 C124 H124 119.8 . . ?
C130 C125 C126 117.9(8) . . ?
C130 C125 P6 119.9(6) . . ?
C126 C125 P6 122.1(7) . . ?
C127 C126 C125 120.7(9) . . ?
C127 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
C128 C127 C126 121.2(10) . . ?
C128 C127 H127 119.4 . . ?
C126 C127 H127 119.4 . . ?
C127 C128 C129 119.5(9) . . ?
C127 C128 H128 120.2 . . ?
C129 C128 H128 120.2 . . ?
C130 C129 C128 119.1(10) . . ?
C130 C129 H129 120.4 . . ?
C128 C129 H129 120.4 . . ?
C125 C130 C129 121.5(9) . . ?
C125 C130 H130 119.3 . . ?
C129 C130 H130 119.3 . . ?
O4 S1 O5 114.4(7) . . ?
O4 S1 O3 115.9(8) . . ?
O5 S1 O3 115.3(5) . . ?
O4 S1 C131 103.0(8) . . ?
O5 S1 C131 102.2(9) . . ?
O3 S1 C131 103.3(7) . . ?
F2 C131 F3 108(2) . . ?
F2 C131 F1 106.5(13) . . ?
F3 C131 F1 108.5(15) . . ?
F2 C131 S1 113.1(12) . . ?
F3 C131 S1 111.4(10) . . ?
F1 C131 S1 109.2(16) . . ?
O7 S2 O6 114.9(5) . . ?
O7 S2 O8 114.9(5) . . ?
O6 S2 O8 115.6(5) . . ?
O7 S2 C132 103.4(4) . . ?
O6 S2 C132 102.8(5) . . ?
O8 S2 C132 102.8(5) . . ?
F6 C132 F4 109.3(9) . . ?
F6 C132 F5 108.1(9) . . ?
F4 C132 F5 105.1(9) . . ?
F6 C132 S2 113.0(7) . . ?
F4 C132 S2 110.0(7) . . ?
F5 C132 S2 111.0(7) . . ?
O9 S3 O11 111.8(9) . . ?
O9 S3 O10 120.1(8) . . ?
O11 S3 O10 114.9(7) . . ?
O9 S3 C133 101.5(8) . . ?
O11 S3 C133 102.8(8) . . ?
O10 S3 C133 102.5(7) . . ?
F9 C133 F7 109.8(15) . . ?
F9 C133 F8 104.5(14) . . ?
F7 C133 F8 103.3(16) . . ?
F9 C133 S3 114.6(13) . . ?
F7 C133 S3 114.5(11) . . ?
F8 C133 S3 109.0(12) . . ?
O14 S4 O13 116.0(8) . . ?
O14 S4 O12 120.4(8) . . ?
O13 S4 O12 112.9(7) . . ?
O14 S4 C134 105.5(7) . . ?
O13 S4 C134 103.7(7) . . ?
O12 S4 C134 93.6(9) . . ?
F11 C134 F10 108.8(13) . . ?
F11 C134 F12 98.7(16) . . ?
F10 C134 F12 100.9(13) . . ?
F11 C134 S4 118.0(11) . . ?
F10 C134 S4 114.6(15) . . ?
F12 C134 S4 113.4(9) . . ?
C137 O15 C136 111.9(12) . . ?
C136 C135 H13A 109.5 . . ?
C136 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C136 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
O15 C136 C135 109.7(12) . . ?
O15 C136 H13D 109.7 . . ?
C135 C136 H13D 109.7 . . ?
O15 C136 H13E 109.7 . . ?
C135 C136 H13E 109.7 . . ?
H13D C136 H13E 108.2 . . ?
O15 C137 C138 109.5(13) . . ?
O15 C137 H13F 109.8 . . ?
C138 C137 H13F 109.8 . . ?
O15 C137 H13G 109.8 . . ?
C138 C137 H13G 109.8 . . ?
H13F C137 H13G 108.2 . . ?
C137 C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C137 C138 H13J 109.5 . . ?
H13H C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
H16A O16 H16B 114.3 . . ?
H17A O17 H17B 108.5 . . ?
C140 O18 C141 104(3) . . ?
C140 C139 H13K 109.5 . . ?
C140 C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C140 C139 H13M 109.5 . . ?
H13K C139 H13M 109.5 . . ?
H13L C139 H13M 109.5 . . ?
O18 C140 C139 108(3) . . ?
O18 C140 H14A 110.0 . . ?
C139 C140 H14A 110.0 . . ?
O18 C140 H14B 110.0 . . ?
C139 C140 H14B 110.0 . . ?
H14A C140 H14B 108.4 . . ?
O18 C141 C142 95(3) . . ?
O18 C141 H14C 112.8 . . ?
C142 C141 H14C 112.8 . . ?
O18 C141 H14D 112.8 . . ?
C142 C141 H14D 112.8 . . ?
H14C C141 H14D 110.2 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C141 C142 H14G 109.5 . . ?
H14E C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?

_refine_diff_density_max         1.612
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.148



# start Validation Reply Form
_vrf_PLAT420_100518a_fung        
;
PROBLEM: D-H Without Acceptor       O16      --H16B     
RESPONSE: This solvent water molecule is only half-occupied,
most probably it is due to lack of hydrogen bonding.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2m
_database_code_depnum_ccdc_archive 'CCDC 2001066'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H62 F6 N O7.50 Os P4 S2'
_chemical_formula_weight         1517.39

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   23.0620(5)
_cell_length_b                   16.4101(4)
_cell_length_c                   36.9903(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.0160(10)
_cell_angle_gamma                90
_cell_volume                     13582.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    8996
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      74.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             6120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.604
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2977
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            161466
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         74.582
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27913
_reflns_number_gt                23888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1220P)²+104.1825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27913
_refine_ls_number_parameters     1610
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2526
_refine_ls_wR_factor_gt          0.2347
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.19160(2) 0.51464(2) 0.64310(2) 0.02827(11) Uani 1 1 d . . . . .
P1 P 0.12642(10) 0.40526(14) 0.64692(7) 0.0321(5) Uani 1 1 d . . . . .
P2 P 0.21453(10) 0.39408(13) 0.60995(7) 0.0321(4) Uani 1 1 d . . . . .
P3 P 0.26896(9) 0.48899(13) 0.69370(6) 0.0284(4) Uani 1 1 d . . . . .
P4 P 0.27365(10) 0.59331(13) 0.63755(6) 0.0302(4) Uani 1 1 d . . . . .
O1 O 0.1361(3) 0.5802(4) 0.59646(18) 0.0364(14) Uani 1 1 d . . . . .
N1 N 0.0972(4) 0.7356(5) 0.6562(2) 0.0353(17) Uani 1 1 d . . . . .
C1 C 0.1555(4) 0.6076(5) 0.6666(3) 0.0308(17) Uani 1 1 d . . . . .
H1 H 0.162623 0.613009 0.692629 0.037 Uiso 1 1 calc R U . . .
C2 C 0.1205(4) 0.6617(5) 0.6432(3) 0.0343(19) Uani 1 1 d . . . . .
C3 C 0.1123(4) 0.6459(6) 0.6043(3) 0.0350(19) Uani 1 1 d . . . . .
C4 C 0.0814(4) 0.6975(7) 0.5730(3) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.0851(5) 0.7819(7) 0.5744(3) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.106795 0.807306 0.596231 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0576(6) 0.8292(7) 0.5444(4) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.062304 0.886137 0.545128 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0226(6) 0.7912(9) 0.5129(4) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.002024 0.822997 0.492721 0.072 Uiso 1 1 calc R U . . .
C8 C 0.0176(6) 0.7077(9) 0.5110(4) 0.058(3) Uani 1 1 d . . . . .
H8 H -0.005612 0.682829 0.489415 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0473(5) 0.6596(8) 0.5412(3) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.044204 0.602505 0.539930 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1384(5) 0.7918(6) 0.6726(3) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.179194 0.779739 0.675923 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1221(7) 0.8656(7) 0.6844(4) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.151238 0.904677 0.694560 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0635(9) 0.8816(9) 0.6812(4) 0.077(5) Uani 1 1 d . . . . .
H12 H 0.051636 0.931208 0.689886 0.093 Uiso 1 1 calc R U . . .
C13 C 0.0204(6) 0.8230(9) 0.6648(5) 0.065(4) Uani 1 1 d . . . . .
H13 H -0.020358 0.833814 0.662470 0.078 Uiso 1 1 calc R U . . .
C14 C 0.0374(5) 0.7502(7) 0.6521(4) 0.050(3) Uani 1 1 d . . . . .
C15 C -0.0065(6) 0.6874(10) 0.6352(6) 0.080(5) Uani 1 1 d . . . . .
H15A H -0.008434 0.683662 0.608737 0.120 Uiso 1 1 calc R U . . .
H15B H -0.045482 0.702047 0.638709 0.120 Uiso 1 1 calc R U . . .
H15C H 0.005617 0.635253 0.646918 0.120 Uiso 1 1 calc R U . . .
C16 C 0.2734(4) 0.7027(5) 0.6452(3) 0.0352(19) Uani 1 1 d . . . . .
C17 C 0.2441(6) 0.7519(6) 0.6152(3) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.226104 0.728064 0.592146 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2419(7) 0.8351(7) 0.6198(4) 0.064(3) Uani 1 1 d . . . . .
H18 H 0.222346 0.867858 0.599630 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2681(6) 0.8710(8) 0.6536(4) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.266789 0.927887 0.656467 0.073 Uiso 1 1 calc R U . . .
C20 C 0.2962(6) 0.8227(8) 0.6832(4) 0.059(3) Uani 1 1 d . . . . .
H20 H 0.313679 0.846919 0.706306 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2990(5) 0.7391(7) 0.6794(3) 0.049(3) Uani 1 1 d . . . . .
H21 H 0.318226 0.706828 0.699758 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3025(5) 0.5852(6) 0.5963(3) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.2630(5) 0.5640(6) 0.5626(3) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.221806 0.560050 0.560863 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2857(7) 0.5485(9) 0.5311(3) 0.062(3) Uani 1 1 d . . . . .
H24 H 0.259373 0.535313 0.508244 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3458(7) 0.5526(9) 0.5337(4) 0.067(4) Uani 1 1 d . . . . .
H25 H 0.361036 0.539349 0.513036 0.080 Uiso 1 1 calc R U . . .
C26 C 0.3851(6) 0.5770(9) 0.5678(4) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.426314 0.581586 0.569570 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3629(5) 0.5938(7) 0.5983(3) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.388874 0.611313 0.620597 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3266(4) 0.5450(6) 0.6764(3) 0.037(2) Uani 1 1 d . . . . .
H28A H 0.348546 0.584545 0.694459 0.045 Uiso 1 1 calc R U . . .
H28B H 0.354610 0.508644 0.668149 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2694(4) 0.5329(5) 0.7391(3) 0.0312(17) Uani 1 1 d . . . . .
C30 C 0.2174(4) 0.5294(6) 0.7524(3) 0.0348(19) Uani 1 1 d . . . . .
H30 H 0.181309 0.511917 0.736551 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2189(5) 0.5516(7) 0.7887(3) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.183736 0.549829 0.797289 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2712(6) 0.5759(6) 0.8121(3) 0.048(3) Uani 1 1 d . . . . .
H32 H 0.271932 0.590656 0.836791 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3237(5) 0.5790(6) 0.7996(3) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.359615 0.596628 0.815632 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3223(4) 0.5560(6) 0.7636(3) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.357942 0.555940 0.755550 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3014(4) 0.3899(5) 0.7098(3) 0.0306(17) Uani 1 1 d . . . . .
C36 C 0.2652(4) 0.3336(6) 0.7225(3) 0.0347(19) Uani 1 1 d . . . . .
H36 H 0.225512 0.347250 0.722166 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2875(5) 0.2582(6) 0.7356(3) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.262910 0.221168 0.744381 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3458(5) 0.2366(6) 0.7359(3) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.360609 0.184675 0.744032 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3818(5) 0.2933(7) 0.7238(4) 0.047(3) Uani 1 1 d . . . . .
H39 H 0.421572 0.279636 0.724297 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3602(4) 0.3694(6) 0.7111(3) 0.041(2) Uani 1 1 d . . . . .
H40 H 0.385425 0.407146 0.703367 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2863(4) 0.3424(6) 0.6164(3) 0.0343(19) Uani 1 1 d . . . . .
C42 C 0.3333(5) 0.3798(7) 0.6059(4) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.327798 0.432647 0.595814 0.065 Uiso 1 1 calc R U . . .
C43 C 0.3877(6) 0.3427(10) 0.6096(5) 0.074(4) Uani 1 1 d . . . . .
H43 H 0.418862 0.369797 0.602163 0.088 Uiso 1 1 calc R U . . .
C44 C 0.3963(6) 0.2634(9) 0.6246(5) 0.068(4) Uani 1 1 d . . . . .
H44 H 0.433495 0.237289 0.627857 0.082 Uiso 1 1 calc R U . . .
C45 C 0.3497(7) 0.2248(9) 0.6344(4) 0.070(4) Uani 1 1 d . . . . .
H45 H 0.354511 0.171322 0.643747 0.084 Uiso 1 1 calc R U . . .
C46 C 0.2948(6) 0.2648(7) 0.6306(4) 0.056(3) Uani 1 1 d . . . . .
H46 H 0.263339 0.238149 0.637935 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1834(4) 0.3849(6) 0.5597(3) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.2081(6) 0.3340(9) 0.5380(3) 0.056(3) Uani 1 1 d . . . . .
H48 H 0.241240 0.302022 0.549438 0.068 Uiso 1 1 calc R U . . .
C49 C 0.1857(7) 0.3284(10) 0.4998(4) 0.067(4) Uani 1 1 d . . . . .
H49 H 0.203906 0.294269 0.485371 0.081 Uiso 1 1 calc R U . . .
C50 C 0.1354(8) 0.3749(9) 0.4833(4) 0.067(4) Uani 1 1 d . . . . .
H50 H 0.119373 0.371991 0.457388 0.080 Uiso 1 1 calc R U . . .
C51 C 0.1091(6) 0.4251(8) 0.5049(3) 0.058(3) Uani 1 1 d . . . . .
H51 H 0.074898 0.455340 0.493721 0.069 Uiso 1 1 calc R U . . .
C52 C 0.1333(6) 0.4310(7) 0.5433(3) 0.048(3) Uani 1 1 d . . . . .
H52 H 0.115858 0.465764 0.557882 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1698(4) 0.3252(6) 0.6317(3) 0.0360(19) Uani 1 1 d . . . . .
H53A H 0.144959 0.287946 0.613690 0.043 Uiso 1 1 calc R U . . .
H53B H 0.194349 0.294315 0.652544 0.043 Uiso 1 1 calc R U . . .
C54 C 0.1053(4) 0.3676(6) 0.6882(3) 0.0338(18) Uani 1 1 d . . . . .
C55 C 0.1084(5) 0.2855(7) 0.6970(3) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.125481 0.248884 0.682999 0.053 Uiso 1 1 calc R U . . .
C56 C 0.0868(6) 0.2570(8) 0.7261(4) 0.055(3) Uani 1 1 d . . . . .
H56 H 0.089232 0.201192 0.732020 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0611(6) 0.3116(10) 0.7467(4) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.047114 0.292698 0.767065 0.075 Uiso 1 1 calc R U . . .
C58 C 0.0563(6) 0.3930(9) 0.7375(4) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.037646 0.429514 0.750599 0.069 Uiso 1 1 calc R U . . .
C59 C 0.0795(5) 0.4200(7) 0.7084(3) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.077571 0.475821 0.702482 0.056 Uiso 1 1 calc R U . . .
C60 C 0.0536(4) 0.4059(6) 0.6147(3) 0.040(2) Uani 1 1 d . . . . .
C61 C 0.0264(5) 0.3350(7) 0.5976(3) 0.050(3) Uani 1 1 d . . . . .
H61 H 0.047778 0.285694 0.599892 0.060 Uiso 1 1 calc R U . . .
C62 C -0.0325(5) 0.3383(9) 0.5772(4) 0.062(3) Uani 1 1 d . . . . .
H62 H -0.051336 0.290418 0.566285 0.075 Uiso 1 1 calc R U . . .
C63 C -0.0637(6) 0.4101(9) 0.5727(5) 0.070(4) Uani 1 1 d . . . . .
H63 H -0.102941 0.411678 0.557773 0.084 Uiso 1 1 calc R U . . .
C64 C -0.0375(7) 0.4805(9) 0.5901(5) 0.076(5) Uani 1 1 d . . . . .
H64 H -0.059554 0.529202 0.588334 0.091 Uiso 1 1 calc R U . . .
C65 C 0.0217(5) 0.4779(8) 0.6102(4) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.040371 0.525935 0.621007 0.071 Uiso 1 1 calc R U . . .
Os2 Os 0.73960(2) -0.01124(2) 0.63778(2) 0.03054(12) Uani 1 1 d . . . . .
P5 P 0.80625(11) -0.12282(15) 0.64169(7) 0.0360(5) Uani 1 1 d . . . . .
P6 P 0.69161(10) -0.12527(14) 0.60028(7) 0.0331(5) Uani 1 1 d . . . . .
P7 P 0.69450(10) -0.03947(14) 0.68533(6) 0.0309(4) Uani 1 1 d . . . . .
P8 P 0.65381(10) 0.07054(13) 0.63082(7) 0.0314(4) Uani 1 1 d . . . . .
O2 O 0.7671(3) 0.0533(4) 0.59447(19) 0.0362(14) Uani 1 1 d . . . . .
N2 N 0.8481(4) 0.2055(6) 0.6585(3) 0.044(2) Uani 1 1 d . . . . .
C66 C 0.7933(4) 0.0794(6) 0.6647(3) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.802207 0.084420 0.690773 0.046 Uiso 1 1 calc R U . . .
C67 C 0.8155(5) 0.1320(6) 0.6434(3) 0.040(2) Uani 1 1 d . . . . .
C68 C 0.7993(4) 0.1165(6) 0.6043(3) 0.040(2) Uani 1 1 d . . . . .
C69 C 0.8106(5) 0.1674(7) 0.5739(3) 0.044(2) Uani 1 1 d . . . . .
C70 C 0.8045(5) 0.2514(7) 0.5730(4) 0.053(3) Uani 1 1 d . . . . .
H70 H 0.796837 0.278317 0.593763 0.063 Uiso 1 1 calc R U . . .
C71 C 0.8092(6) 0.2969(10) 0.5424(4) 0.067(4) Uani 1 1 d . . . . .
H71 H 0.801322 0.353140 0.541189 0.081 Uiso 1 1 calc R U . . .
C72 C 0.8261(6) 0.2570(12) 0.5135(5) 0.078(5) Uani 1 1 d . . . . .
H72 H 0.832178 0.287469 0.493190 0.093 Uiso 1 1 calc R U . . .
C73 C 0.8339(6) 0.1750(11) 0.5137(4) 0.069(4) Uani 1 1 d . . . . .
H73 H 0.845209 0.149747 0.493629 0.083 Uiso 1 1 calc R U . . .
C74 C 0.8252(6) 0.1273(9) 0.5437(4) 0.059(3) Uani 1 1 d . . . . .
H74 H 0.829024 0.070262 0.543442 0.071 Uiso 1 1 calc R U . . .
C75 C 0.8175(6) 0.2607(7) 0.6738(4) 0.054(3) Uani 1 1 d . . . . .
H75 H 0.778307 0.247885 0.675117 0.065 Uiso 1 1 calc R U . . .
C76 C 0.8409(7) 0.3346(8) 0.6876(5) 0.067(4) Uani 1 1 d . . . . .
H76 H 0.818503 0.371742 0.697983 0.081 Uiso 1 1 calc R U . . .
C77 C 0.8981(8) 0.3519(9) 0.6855(5) 0.079(5) Uani 1 1 d . . . . .
H77 H 0.915716 0.401967 0.694455 0.095 Uiso 1 1 calc R U . . .
C78 C 0.9300(7) 0.2953(9) 0.6701(5) 0.072(4) Uani 1 1 d . . . . .
H78 H 0.969167 0.308021 0.668636 0.086 Uiso 1 1 calc R U . . .
C79 C 0.9062(5) 0.2214(8) 0.6569(4) 0.053(3) Uani 1 1 d . . . . .
C80 C 0.9411(6) 0.1584(9) 0.6440(4) 0.065(4) Uani 1 1 d . . . . .
H80A H 0.937171 0.107342 0.656380 0.098 Uiso 1 1 calc R U . . .
H80B H 0.982822 0.174429 0.649657 0.098 Uiso 1 1 calc R U . . .
H80C H 0.926552 0.151516 0.617247 0.098 Uiso 1 1 calc R U . . .
C81 C 0.6617(5) 0.1774(6) 0.6440(3) 0.040(2) Uani 1 1 d . . . . .
C82 C 0.6587(6) 0.2074(8) 0.6791(4) 0.057(3) Uani 1 1 d . . . . .
H82 H 0.652038 0.171575 0.697553 0.068 Uiso 1 1 calc R U . . .
C83 C 0.6655(7) 0.2904(9) 0.6865(4) 0.068(4) Uani 1 1 d . . . . .
H83 H 0.663923 0.310652 0.709974 0.081 Uiso 1 1 calc R U . . .
C84 C 0.6744(9) 0.3423(8) 0.6598(5) 0.086(5) Uani 1 1 d . . . . .
H84 H 0.678303 0.398408 0.664977 0.103 Uiso 1 1 calc R U . . .
C85 C 0.6779(8) 0.3142(8) 0.6247(5) 0.071(4) Uani 1 1 d . . . . .
H85 H 0.684434 0.350463 0.606400 0.086 Uiso 1 1 calc R U . . .
C86 C 0.6715(6) 0.2310(7) 0.6177(4) 0.052(3) Uani 1 1 d . . . . .
H86 H 0.674044 0.211058 0.594352 0.062 Uiso 1 1 calc R U . . .
C87 C 0.5948(5) 0.0785(6) 0.5889(3) 0.038(2) Uani 1 1 d . . . . .
C88 C 0.5379(5) 0.0997(8) 0.5912(3) 0.052(3) Uani 1 1 d . . . . .
H88 H 0.529632 0.107210 0.614616 0.063 Uiso 1 1 calc R U . . .
C89 C 0.4928(7) 0.1099(10) 0.5590(4) 0.069(4) Uani 1 1 d . . . . .
H89 H 0.454438 0.125976 0.560702 0.083 Uiso 1 1 calc R U . . .
C90 C 0.5037(7) 0.0968(9) 0.5252(4) 0.069(4) Uani 1 1 d . . . . .
H90 H 0.472492 0.102265 0.503694 0.082 Uiso 1 1 calc R U . . .
C91 C 0.5591(9) 0.0760(10) 0.5220(4) 0.075(5) Uani 1 1 d . . . . .
H91 H 0.565947 0.067443 0.498226 0.090 Uiso 1 1 calc R U . . .
C92 C 0.6065(6) 0.0670(7) 0.5539(3) 0.052(3) Uani 1 1 d . . . . .
H92 H 0.645135 0.053555 0.551705 0.063 Uiso 1 1 calc R U . . .
C93 C 0.6245(4) 0.0138(6) 0.6657(3) 0.0349(19) Uani 1 1 d . . . . .
H93A H 0.612335 0.049628 0.683734 0.042 Uiso 1 1 calc R U . . .
H93B H 0.591823 -0.023220 0.654345 0.042 Uiso 1 1 calc R U . . .
C94 C 0.7239(4) 0.0031(5) 0.7320(3) 0.0343(19) Uani 1 1 d . . . . .
C95 C 0.7860(5) 0.0017(6) 0.7475(3) 0.039(2) Uani 1 1 d . . . . .
H95 H 0.812148 -0.013842 0.732847 0.047 Uiso 1 1 calc R U . . .
C96 C 0.8082(6) 0.0230(7) 0.7840(4) 0.054(3) Uani 1 1 d . . . . .
H96 H 0.849580 0.021660 0.794460 0.064 Uiso 1 1 calc R U . . .
C97 C 0.7696(6) 0.0464(7) 0.8056(3) 0.055(3) Uani 1 1 d . . . . .
H97 H 0.785017 0.062178 0.830486 0.066 Uiso 1 1 calc R U . . .
C98 C 0.7088(6) 0.0468(7) 0.7908(3) 0.053(3) Uani 1 1 d . . . . .
H98 H 0.683036 0.061091 0.805900 0.063 Uiso 1 1 calc R U . . .
C99 C 0.6854(5) 0.0266(6) 0.7540(3) 0.041(2) Uani 1 1 d . . . . .
H99 H 0.643874 0.028544 0.743883 0.049 Uiso 1 1 calc R U . . .
C100 C 0.6729(4) -0.1380(6) 0.7006(3) 0.0355(19) Uani 1 1 d . . . . .
C101 C 0.7179(5) -0.1943(6) 0.7150(3) 0.041(2) Uani 1 1 d . . . . .
H101 H 0.757537 -0.182838 0.714383 0.049 Uiso 1 1 calc R U . . .
C102 C 0.7046(5) -0.2665(6) 0.7302(3) 0.044(2) Uani 1 1 d . . . . .
H102 H 0.735151 -0.303714 0.740450 0.053 Uiso 1 1 calc R U . . .
C103 C 0.6451(6) -0.2843(7) 0.7303(4) 0.051(3) Uani 1 1 d . . . . .
H103 H 0.635494 -0.334167 0.739857 0.061 Uiso 1 1 calc R U . . .
C104 C 0.6019(5) -0.2296(8) 0.7166(4) 0.053(3) Uani 1 1 d . . . . .
H104 H 0.562244 -0.241661 0.717068 0.064 Uiso 1 1 calc R U . . .
C105 C 0.6143(5) -0.1557(7) 0.7018(4) 0.047(2) Uani 1 1 d . . . . .
H105 H 0.583545 -0.118111 0.692614 0.056 Uiso 1 1 calc R U . . .
C106 C 0.6904(5) -0.1348(6) 0.5508(3) 0.040(2) Uani 1 1 d . . . . .
C107 C 0.7221(7) -0.0807(9) 0.5342(4) 0.061(3) Uani 1 1 d . . . . .
H107 H 0.742399 -0.037076 0.548251 0.074 Uiso 1 1 calc R U . . .
C108 C 0.7244(9) -0.0898(10) 0.4973(4) 0.076(4) Uani 1 1 d . . . . .
H108 H 0.746506 -0.052921 0.486523 0.091 Uiso 1 1 calc R U . . .
C109 C 0.6940(7) -0.1534(9) 0.4766(4) 0.064(3) Uani 1 1 d . . . . .
H109 H 0.694810 -0.159298 0.451405 0.076 Uiso 1 1 calc R U . . .
C110 C 0.6628(7) -0.2078(10) 0.4924(4) 0.068(4) Uani 1 1 d . . . . .
H110 H 0.643070 -0.251744 0.478402 0.082 Uiso 1 1 calc R U . . .
C111 C 0.6603(6) -0.1983(8) 0.5287(4) 0.054(3) Uani 1 1 d . . . . .
H111 H 0.637837 -0.235331 0.539116 0.065 Uiso 1 1 calc R U . . .
C112 C 0.6199(5) -0.1711(6) 0.6015(3) 0.039(2) Uani 1 1 d . . . . .
C113 C 0.6154(6) -0.2451(8) 0.6182(4) 0.057(3) Uani 1 1 d . . . . .
H113 H 0.650050 -0.274481 0.629573 0.069 Uiso 1 1 calc R U . . .
C114 C 0.5590(7) -0.2761(10) 0.6181(5) 0.076(5) Uani 1 1 d . . . . .
H114 H 0.555719 -0.324309 0.631170 0.091 Uiso 1 1 calc R U . . .
C115 C 0.5075(6) -0.2363(11) 0.5988(5) 0.074(4) Uani 1 1 d . . . . .
H115 H 0.469753 -0.260009 0.596571 0.089 Uiso 1 1 calc R U . . .
C116 C 0.5126(6) -0.1638(9) 0.5834(5) 0.066(4) Uani 1 1 d . . . . .
H116 H 0.477969 -0.134855 0.571747 0.079 Uiso 1 1 calc R U . . .
C117 C 0.5677(5) -0.1308(7) 0.5843(4) 0.049(3) Uani 1 1 d . . . . .
H117 H 0.570086 -0.079942 0.573083 0.059 Uiso 1 1 calc R U . . .
C118 C 0.7487(5) -0.1996(6) 0.6233(3) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.736751 -0.230367 0.643058 0.047 Uiso 1 1 calc R U . . .
H11B H 0.760340 -0.237050 0.605680 0.047 Uiso 1 1 calc R U . . .
C119 C 0.8562(4) -0.1694(7) 0.6824(3) 0.041(2) Uani 1 1 d . . . . .
C120 C 0.8953(5) -0.1198(8) 0.7075(4) 0.053(3) Uani 1 1 d . . . . .
H120 H 0.894179 -0.062952 0.704330 0.063 Uiso 1 1 calc R U . . .
C121 C 0.9362(6) -0.1552(11) 0.7373(4) 0.070(4) Uani 1 1 d . . . . .
H121 H 0.963055 -0.122438 0.754466 0.084 Uiso 1 1 calc R U . . .
C122 C 0.9367(6) -0.2388(10) 0.7415(4) 0.069(4) Uani 1 1 d . . . . .
H122 H 0.964038 -0.262204 0.761899 0.083 Uiso 1 1 calc R U . . .
C123 C 0.8999(6) -0.2874(9) 0.7176(5) 0.073(4) Uani 1 1 d . . . . .
H123 H 0.900823 -0.344040 0.721384 0.088 Uiso 1 1 calc R U . . .
C124 C 0.8592(6) -0.2525(8) 0.6862(4) 0.059(3) Uani 1 1 d . . . . .
H124 H 0.834641 -0.286089 0.668287 0.071 Uiso 1 1 calc R U . . .
C125 C 0.8547(5) -0.1139(7) 0.6096(3) 0.045(2) Uani 1 1 d . . . . .
C126 C 0.8559(8) -0.1692(11) 0.5814(5) 0.075(5) Uani 1 1 d . . . . .
H126 H 0.831646 -0.215935 0.578383 0.091 Uiso 1 1 calc R U . . .
C127 C 0.8931(9) -0.1554(14) 0.5576(6) 0.100(7) Uani 1 1 d . . . . .
H127 H 0.893350 -0.192151 0.538104 0.120 Uiso 1 1 calc R U . . .
C128 C 0.9282(8) -0.0903(11) 0.5623(5) 0.082(5) Uani 1 1 d . . . . .
H128 H 0.953347 -0.081891 0.546072 0.098 Uiso 1 1 calc R U . . .
C129 C 0.9290(7) -0.0344(9) 0.5905(6) 0.079(5) Uani 1 1 d . . . . .
H129 H 0.954693 0.010909 0.593624 0.095 Uiso 1 1 calc R U . . .
C130 C 0.8914(6) -0.0465(9) 0.6138(4) 0.061(3) Uani 1 1 d . . . . .
H130 H 0.890702 -0.008452 0.632731 0.073 Uiso 1 1 calc R U . . .
S1 S 0.48328(13) 0.07030(19) 0.69921(10) 0.0546(7) Uani 1 1 d . . . . .
F1 F 0.4036(7) 0.0400(9) 0.6375(4) 0.142(6) Uani 1 1 d . . . . .
F2 F 0.4183(6) -0.0605(8) 0.6764(3) 0.108(4) Uani 1 1 d . . . . .
F3 F 0.4818(5) -0.0322(7) 0.6445(3) 0.097(3) Uani 1 1 d . . . . .
O3 O 0.5054(6) 0.1312(6) 0.6782(4) 0.088(4) Uani 1 1 d . . . . .
O4 O 0.4372(5) 0.0955(9) 0.7169(4) 0.093(4) Uani 1 1 d . . . . .
O5 O 0.5283(4) 0.0200(6) 0.7217(3) 0.062(2) Uani 1 1 d . . . . .
C131 C 0.4445(6) 0.0000(8) 0.6631(4) 0.056(3) Uani 1 1 d . . . . .
S2 S 0.09140(19) 0.0751(2) 0.59182(10) 0.0713(10) Uani 1 1 d . . . . .
F4 F 0.2007(7) 0.0879(17) 0.5858(5) 0.191(10) Uani 1 1 d . . . . .
F5 F 0.1384(10) 0.1527(12) 0.5456(4) 0.180(9) Uani 1 1 d . . . . .
F6 F 0.1448(12) 0.0278(13) 0.5393(5) 0.190(9) Uani 1 1 d . . . . .
O6 O 0.1047(7) 0.1440(7) 0.6165(4) 0.094(4) Uani 1 1 d . . . . .
O7 O 0.0362(7) 0.0787(17) 0.5651(6) 0.178(11) Uani 1 1 d . . . . .
O8 O 0.1063(10) -0.0014(8) 0.6095(4) 0.122(7) Uani 1 1 d . . . . .
C132 C 0.1463(12) 0.0843(16) 0.5644(6) 0.110(8) Uani 1 1 d . . . . .
S3 S 0.7867(2) 0.5293(3) 0.59557(13) 0.0817(11) Uani 1 1 d . . . . .
F7 F 0.7074(8) 0.6036(11) 0.5458(5) 0.155(7) Uani 1 1 d . . . . .
F8 F 0.6829(9) 0.5846(15) 0.5981(5) 0.193(10) Uani 1 1 d . . . . .
F9 F 0.6802(7) 0.4863(11) 0.5601(5) 0.138(5) Uani 1 1 d . . . . .
O9 O 0.7811(9) 0.4685(11) 0.6218(4) 0.125(6) Uani 1 1 d . . . . .
O10 O 0.8063(7) 0.4978(8) 0.5642(4) 0.095(4) Uani 1 1 d . . . . .
O11 O 0.8100(8) 0.5988(10) 0.6113(5) 0.134(7) Uani 1 1 d . . . . .
C133 C 0.7093(11) 0.5533(14) 0.5741(6) 0.096(6) Uani 1 1 d . . . . .
S4 S 0.5003(2) 0.5685(3) 0.7368(2) 0.1063(17) Uani 1 1 d D U . . .
F10 F 0.5403(7) 0.5860(11) 0.6786(5) 0.152(5) Uani 1 1 d D U . . .
F11 F 0.5453(8) 0.4592(10) 0.6961(5) 0.154(6) Uani 1 1 d D U . . .
F12 F 0.4625(6) 0.5030(11) 0.6691(6) 0.152(5) Uani 1 1 d D U . . .
O12 O 0.5587(7) 0.5767(13) 0.7586(6) 0.150(6) Uani 1 1 d D U . . .
O13 O 0.4649(11) 0.6373(10) 0.7175(8) 0.190(8) Uani 1 1 d D U . . .
O14 O 0.4657(7) 0.5063(9) 0.7475(6) 0.130(6) Uani 1 1 d D U . . .
C134 C 0.5111(7) 0.5290(9) 0.6934(5) 0.110(3) Uani 1 1 d D U . . .
O15 O 0.6341(7) 0.1770(9) 0.4678(4) 0.100(4) Uiso 1 1 d . . . . .
C135 C 0.6528(15) 0.069(2) 0.4291(9) 0.146(10) Uiso 1 1 d . . . . .
H13A H 0.683830 0.033781 0.424481 0.219 Uiso 1 1 calc R U . . .
H13B H 0.633619 0.097509 0.406319 0.219 Uiso 1 1 calc R U . . .
H13C H 0.623442 0.037232 0.437657 0.219 Uiso 1 1 calc R U . . .
C136 C 0.6800(13) 0.1303(18) 0.4583(8) 0.130(9) Uiso 1 1 d . . . . .
H13D H 0.703365 0.102211 0.480461 0.156 Uiso 1 1 calc R U . . .
H13E H 0.706966 0.166303 0.448913 0.156 Uiso 1 1 calc R U . . .
C137 C 0.6602(10) 0.2333(14) 0.4966(6) 0.101(6) Uiso 1 1 d . . . . .
H13F H 0.684003 0.273624 0.486960 0.121 Uiso 1 1 calc R U . . .
H13G H 0.686817 0.204251 0.517273 0.121 Uiso 1 1 calc R U . . .
C138 C 0.6111(13) 0.2758(19) 0.5103(8) 0.132(9) Uiso 1 1 d . . . . .
H13H H 0.627466 0.323158 0.524965 0.198 Uiso 1 1 calc R U . . .
H13I H 0.594635 0.238570 0.525588 0.198 Uiso 1 1 calc R U . . .
H13J H 0.579736 0.292925 0.489117 0.198 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 2.032(8) . ?
Os1 O1 2.168(7) . ?
Os1 P3 2.291(2) . ?
Os1 P4 2.340(2) . ?
Os1 P1 2.367(2) . ?
Os1 P2 2.452(2) . ?
P1 C60 1.808(10) . ?
P1 C54 1.818(10) . ?
P1 C53 1.823(10) . ?
P2 C41 1.824(9) . ?
P2 C47 1.830(10) . ?
P2 C53 1.841(10) . ?
P3 C29 1.825(9) . ?
P3 C35 1.828(9) . ?
P3 C28 1.854(10) . ?
P4 C22 1.810(10) . ?
P4 C16 1.817(9) . ?
P4 C28 1.825(10) . ?
O1 C3 1.274(11) . ?
N1 C10 1.357(14) . ?
N1 C14 1.371(14) . ?
N1 C2 1.457(11) . ?
C1 C2 1.360(13) . ?
C1 H1 0.9400 . ?
C2 C3 1.429(14) . ?
C3 C4 1.471(14) . ?
C4 C5 1.387(16) . ?
C4 C9 1.395(16) . ?
C5 C6 1.376(15) . ?
C5 H5 0.9400 . ?
C6 C7 1.39(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.37(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.402(16) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C11 1.371(15) . ?
C10 H10 0.9400 . ?
C11 C12 1.35(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(17) . ?
C13 H13 0.9400 . ?
C14 C15 1.47(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C21 1.393(15) . ?
C16 C17 1.405(15) . ?
C17 C18 1.379(16) . ?
C17 H17 0.9400 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.38(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.383(17) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.385(15) . ?
C22 C23 1.399(15) . ?
C23 C24 1.408(16) . ?
C23 H23 0.9400 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.42(2) . ?
C25 H25 0.9400 . ?
C26 C27 1.373(17) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C34 1.387(14) . ?
C29 C30 1.402(13) . ?
C30 C31 1.384(15) . ?
C30 H30 0.9400 . ?
C31 C32 1.362(18) . ?
C31 H31 0.9400 . ?
C32 C33 1.398(18) . ?
C32 H32 0.9400 . ?
C33 C34 1.376(15) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 C40 1.388(13) . ?
C35 C36 1.401(13) . ?
C36 C37 1.382(13) . ?
C36 H36 0.9400 . ?
C37 C38 1.388(15) . ?
C37 H37 0.9400 . ?
C38 C39 1.391(16) . ?
C38 H38 0.9400 . ?
C39 C40 1.384(15) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C46 1.374(15) . ?
C41 C42 1.381(16) . ?
C42 C43 1.371(17) . ?
C42 H42 0.9400 . ?
C43 C44 1.41(2) . ?
C43 H43 0.9400 . ?
C44 C45 1.37(2) . ?
C44 H44 0.9400 . ?
C45 C46 1.403(17) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.373(15) . ?
C47 C52 1.392(15) . ?
C48 C49 1.384(18) . ?
C48 H48 0.9400 . ?
C49 C50 1.40(2) . ?
C49 H49 0.9400 . ?
C50 C51 1.39(2) . ?
C50 H50 0.9400 . ?
C51 C52 1.396(16) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C59 1.368(15) . ?
C54 C55 1.385(15) . ?
C55 C56 1.370(17) . ?
C55 H55 0.9400 . ?
C56 C57 1.40(2) . ?
C56 H56 0.9400 . ?
C57 C58 1.38(2) . ?
C57 H57 0.9400 . ?
C58 C59 1.384(18) . ?
C58 H58 0.9400 . ?
C59 H59 0.9400 . ?
C60 C65 1.380(16) . ?
C60 C61 1.399(15) . ?
C61 C62 1.385(16) . ?
C61 H61 0.9400 . ?
C62 C63 1.37(2) . ?
C62 H62 0.9400 . ?
C63 C64 1.39(2) . ?
C63 H63 0.9400 . ?
C64 C65 1.389(18) . ?
C64 H64 0.9400 . ?
C65 H65 0.9400 . ?
Os2 C66 2.034(10) . ?
Os2 O2 2.141(6) . ?
Os2 P7 2.297(2) . ?
Os2 P8 2.353(2) . ?
Os2 P5 2.372(2) . ?
Os2 P6 2.430(2) . ?
P5 C125 1.821(11) . ?
P5 C119 1.827(11) . ?
P5 C118 1.837(10) . ?
P6 C112 1.828(10) . ?
P6 C106 1.831(10) . ?
P6 C118 1.845(10) . ?
P7 C100 1.822(10) . ?
P7 C93 1.825(10) . ?
P7 C94 1.833(10) . ?
P8 C87 1.803(10) . ?
P8 C81 1.816(10) . ?
P8 C93 1.846(9) . ?
O2 C68 1.276(12) . ?
N2 C75 1.357(17) . ?
N2 C79 1.379(15) . ?
N2 C67 1.459(13) . ?
C66 C67 1.351(14) . ?
C66 H66 0.9400 . ?
C67 C68 1.427(15) . ?
C68 C69 1.472(15) . ?
C69 C70 1.385(17) . ?
C69 C74 1.408(19) . ?
C70 C71 1.382(18) . ?
C70 H70 0.9400 . ?
C71 C72 1.39(3) . ?
C71 H71 0.9400 . ?
C72 C73 1.36(3) . ?
C72 H72 0.9400 . ?
C73 C74 1.412(18) . ?
C73 H73 0.9400 . ?
C74 H74 0.9400 . ?
C75 C76 1.372(17) . ?
C75 H75 0.9400 . ?
C76 C77 1.37(2) . ?
C76 H76 0.9400 . ?
C77 C78 1.39(3) . ?
C77 H77 0.9400 . ?
C78 C79 1.372(18) . ?
C78 H78 0.9400 . ?
C79 C80 1.46(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C81 C86 1.369(17) . ?
C81 C82 1.409(16) . ?
C82 C83 1.390(18) . ?
C82 H82 0.9400 . ?
C83 C84 1.36(2) . ?
C83 H83 0.9400 . ?
C84 C85 1.40(2) . ?
C84 H84 0.9400 . ?
C85 C86 1.391(16) . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?
C87 C88 1.379(16) . ?
C87 C92 1.399(16) . ?
C88 C89 1.389(18) . ?
C88 H88 0.9400 . ?
C89 C90 1.35(2) . ?
C89 H89 0.9400 . ?
C90 C91 1.36(2) . ?
C90 H90 0.9400 . ?
C91 C92 1.409(19) . ?
C91 H91 0.9400 . ?
C92 H92 0.9400 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C94 C99 1.398(14) . ?
C94 C95 1.408(14) . ?
C95 C96 1.367(17) . ?
C95 H95 0.9400 . ?
C96 C97 1.39(2) . ?
C96 H96 0.9400 . ?
C97 C98 1.38(2) . ?
C97 H97 0.9400 . ?
C98 C99 1.375(16) . ?
C98 H98 0.9400 . ?
C99 H99 0.9400 . ?
C100 C105 1.393(14) . ?
C100 C101 1.394(14) . ?
C101 C102 1.378(15) . ?
C101 H101 0.9400 . ?
C102 C103 1.402(17) . ?
C102 H102 0.9400 . ?
C103 C104 1.346(18) . ?
C103 H103 0.9400 . ?
C104 C105 1.388(16) . ?
C104 H104 0.9400 . ?
C105 H105 0.9400 . ?
C106 C107 1.383(17) . ?
C106 C111 1.399(16) . ?
C107 C108 1.387(18) . ?
C107 H107 0.9400 . ?
C108 C109 1.38(2) . ?
C108 H108 0.9400 . ?
C109 C110 1.36(2) . ?
C109 H109 0.9400 . ?
C110 C111 1.366(18) . ?
C110 H110 0.9400 . ?
C111 H111 0.9400 . ?
C112 C113 1.377(16) . ?
C112 C117 1.385(16) . ?
C113 C114 1.397(18) . ?
C113 H113 0.9400 . ?
C114 C115 1.39(2) . ?
C114 H114 0.9400 . ?
C115 C116 1.34(2) . ?
C115 H115 0.9400 . ?
C116 C117 1.374(17) . ?
C116 H116 0.9400 . ?
C117 H117 0.9400 . ?
C118 H11A 0.9800 . ?
C118 H11B 0.9800 . ?
C119 C124 1.371(18) . ?
C119 C120 1.389(16) . ?
C120 C121 1.39(2) . ?
C120 H120 0.9400 . ?
C121 C122 1.38(2) . ?
C121 H121 0.9400 . ?
C122 C123 1.33(2) . ?
C122 H122 0.9400 . ?
C123 C124 1.424(19) . ?
C123 H123 0.9400 . ?
C124 H124 0.9400 . ?
C125 C130 1.379(17) . ?
C125 C126 1.390(18) . ?
C126 C127 1.39(2) . ?
C126 H126 0.9400 . ?
C127 C128 1.33(3) . ?
C127 H127 0.9400 . ?
C128 C129 1.39(3) . ?
C128 H128 0.9400 . ?
C129 C130 1.379(18) . ?
C129 H129 0.9400 . ?
C130 H130 0.9400 . ?
S1 O5 1.425(10) . ?
S1 O3 1.435(12) . ?
S1 O4 1.437(10) . ?
S1 C131 1.827(14) . ?
F1 C131 1.335(18) . ?
F2 C131 1.319(17) . ?
F3 C131 1.334(16) . ?
S2 O7 1.412(14) . ?
S2 O8 1.418(14) . ?
S2 O6 1.439(13) . ?
S2 C132 1.81(2) . ?
F4 C132 1.31(3) . ?
F5 C132 1.31(3) . ?
F6 C132 1.31(3) . ?
S3 O11 1.334(15) . ?
S3 O9 1.418(16) . ?
S3 O10 1.440(14) . ?
S3 C133 1.81(2) . ?
F7 C133 1.33(2) . ?
F8 C133 1.30(2) . ?
F9 C133 1.33(3) . ?
S4 O12 1.397(14) . ?
S4 O14 1.411(11) . ?
S4 O13 1.472(14) . ?
S4 C134 1.802(16) . ?
F10 C134 1.345(15) . ?
F11 C134 1.380(15) . ?
F12 C134 1.326(16) . ?
O15 C136 1.42(3) . ?
O15 C137 1.43(3) . ?
C135 C136 1.49(4) . ?
C135 H13A 0.9700 . ?
C135 H13B 0.9700 . ?
C135 H13C 0.9700 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C137 C138 1.52(3) . ?
C137 H13F 0.9800 . ?
C137 H13G 0.9800 . ?
C138 H13H 0.9700 . ?
C138 H13I 0.9700 . ?
C138 H13J 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 O1 75.2(3) . . ?
C1 Os1 P3 96.1(3) . . ?
O1 Os1 P3 159.09(19) . . ?
C1 Os1 P4 92.7(3) . . ?
O1 Os1 P4 89.5(2) . . ?
P3 Os1 P4 71.74(8) . . ?
C1 Os1 P1 102.2(3) . . ?
O1 Os1 P1 99.4(2) . . ?
P3 Os1 P1 101.07(8) . . ?
P4 Os1 P1 164.16(8) . . ?
C1 Os1 P2 168.6(3) . . ?
O1 Os1 P2 99.20(18) . . ?
P3 Os1 P2 92.33(8) . . ?
P4 Os1 P2 97.15(8) . . ?
P1 Os1 P2 68.60(8) . . ?
C60 P1 C54 99.2(5) . . ?
C60 P1 C53 107.0(5) . . ?
C54 P1 C53 107.0(4) . . ?
C60 P1 Os1 117.3(4) . . ?
C54 P1 Os1 127.7(3) . . ?
C53 P1 Os1 97.1(3) . . ?
C41 P2 C47 102.4(5) . . ?
C41 P2 C53 104.1(5) . . ?
C47 P2 C53 105.6(5) . . ?
C41 P2 Os1 127.5(3) . . ?
C47 P2 Os1 119.7(3) . . ?
C53 P2 Os1 93.8(3) . . ?
C29 P3 C35 98.1(4) . . ?
C29 P3 C28 106.2(5) . . ?
C35 P3 C28 106.4(4) . . ?
C29 P3 Os1 120.6(3) . . ?
C35 P3 Os1 127.3(3) . . ?
C28 P3 Os1 96.2(3) . . ?
C22 P4 C16 102.7(5) . . ?
C22 P4 C28 108.6(5) . . ?
C16 P4 C28 109.4(5) . . ?
C22 P4 Os1 120.2(3) . . ?
C16 P4 Os1 119.9(3) . . ?
C28 P4 Os1 95.3(3) . . ?
C3 O1 Os1 116.3(6) . . ?
C10 N1 C14 120.6(9) . . ?
C10 N1 C2 116.0(8) . . ?
C14 N1 C2 123.5(9) . . ?
C2 C1 Os1 117.2(7) . . ?
C2 C1 H1 121.4 . . ?
Os1 C1 H1 121.4 . . ?
C1 C2 C3 116.0(8) . . ?
C1 C2 N1 122.8(9) . . ?
C3 C2 N1 121.0(8) . . ?
O1 C3 C2 115.0(8) . . ?
O1 C3 C4 117.5(9) . . ?
C2 C3 C4 127.5(9) . . ?
C5 C4 C9 119.5(10) . . ?
C5 C4 C3 122.3(10) . . ?
C9 C4 C3 118.3(10) . . ?
C6 C5 C4 121.5(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 118.7(12) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 120.9(11) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.1(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 119.2(12) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N1 C10 C11 121.7(11) . . ?
N1 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 119.3(13) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.3(12) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.7(13) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N1 C14 C13 118.4(12) . . ?
N1 C14 C15 119.6(10) . . ?
C13 C14 C15 122.0(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.1(9) . . ?
C21 C16 P4 123.2(8) . . ?
C17 C16 P4 117.6(8) . . ?
C18 C17 C16 119.9(12) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.7(14) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.4(11) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.9(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.9(12) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 120.0(10) . . ?
C27 C22 P4 121.2(8) . . ?
C23 C22 P4 118.6(8) . . ?
C22 C23 C24 119.4(12) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.4(13) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.5(12) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 120.1(13) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.4(12) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
P4 C28 P3 95.0(5) . . ?
P4 C28 H28A 112.7 . . ?
P3 C28 H28A 112.7 . . ?
P4 C28 H28B 112.7 . . ?
P3 C28 H28B 112.7 . . ?
H28A C28 H28B 110.2 . . ?
C34 C29 C30 118.2(9) . . ?
C34 C29 P3 121.2(7) . . ?
C30 C29 P3 119.5(7) . . ?
C31 C30 C29 120.5(10) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.3(10) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(10) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.4(10) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C29 121.2(10) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C40 C35 C36 119.0(9) . . ?
C40 C35 P3 123.2(7) . . ?
C36 C35 P3 117.8(7) . . ?
C37 C36 C35 120.6(9) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.5(10) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 118.7(9) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C38 121.3(10) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C35 119.9(10) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C46 C41 C42 118.2(10) . . ?
C46 C41 P2 121.4(8) . . ?
C42 C41 P2 120.4(8) . . ?
C43 C42 C41 122.4(12) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 119.1(14) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 119.1(12) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.4(13) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.8(13) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C52 119.6(10) . . ?
C48 C47 P2 121.8(9) . . ?
C52 C47 P2 118.6(8) . . ?
C47 C48 C49 122.2(12) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C50 118.3(12) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 120.2(12) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.4(12) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C51 119.3(11) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
P1 C53 P2 95.7(4) . . ?
P1 C53 H53A 112.6 . . ?
P2 C53 H53A 112.6 . . ?
P1 C53 H53B 112.6 . . ?
P2 C53 H53B 112.6 . . ?
H53A C53 H53B 110.1 . . ?
C59 C54 C55 119.1(10) . . ?
C59 C54 P1 119.0(8) . . ?
C55 C54 P1 121.4(8) . . ?
C56 C55 C54 120.7(11) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.5(12) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 120.2(12) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 118.8(12) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C54 C59 C58 121.6(11) . . ?
C54 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C65 C60 C61 119.3(10) . . ?
C65 C60 P1 117.8(8) . . ?
C61 C60 P1 122.5(9) . . ?
C62 C61 C60 119.1(12) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C63 C62 C61 121.1(12) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 120.3(12) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 118.8(14) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C60 C65 C64 121.2(12) . . ?
C60 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C66 Os2 O2 75.5(4) . . ?
C66 Os2 P7 96.2(3) . . ?
O2 Os2 P7 160.73(19) . . ?
C66 Os2 P8 91.9(3) . . ?
O2 Os2 P8 91.70(19) . . ?
P7 Os2 P8 70.98(8) . . ?
C66 Os2 P5 103.1(3) . . ?
O2 Os2 P5 97.04(19) . . ?
P7 Os2 P5 101.80(8) . . ?
P8 Os2 P5 164.19(8) . . ?
C66 Os2 P6 168.9(3) . . ?
O2 Os2 P6 97.50(19) . . ?
P7 Os2 P6 93.07(8) . . ?
P8 Os2 P6 97.01(8) . . ?
P5 Os2 P6 68.86(8) . . ?
C125 P5 C119 101.9(5) . . ?
C125 P5 C118 108.5(5) . . ?
C119 P5 C118 105.8(5) . . ?
C125 P5 Os2 112.9(4) . . ?
C119 P5 Os2 130.0(4) . . ?
C118 P5 Os2 96.2(3) . . ?
C112 P6 C106 101.3(5) . . ?
C112 P6 C118 105.4(5) . . ?
C106 P6 C118 104.0(5) . . ?
C112 P6 Os2 126.3(3) . . ?
C106 P6 Os2 122.1(4) . . ?
C118 P6 Os2 94.0(3) . . ?
C100 P7 C93 105.5(4) . . ?
C100 P7 C94 96.4(4) . . ?
C93 P7 C94 106.4(4) . . ?
C100 P7 Os2 128.7(3) . . ?
C93 P7 Os2 96.8(3) . . ?
C94 P7 Os2 120.8(3) . . ?
C87 P8 C81 99.6(5) . . ?
C87 P8 C93 108.0(5) . . ?
C81 P8 C93 109.2(5) . . ?
C87 P8 Os2 125.1(4) . . ?
C81 P8 Os2 119.6(3) . . ?
C93 P8 Os2 94.4(3) . . ?
C68 O2 Os2 116.6(6) . . ?
C75 N2 C79 120.0(10) . . ?
C75 N2 C67 116.1(9) . . ?
C79 N2 C67 123.8(10) . . ?
C67 C66 Os2 117.0(8) . . ?
C67 C66 H66 121.5 . . ?
Os2 C66 H66 121.5 . . ?
C66 C67 C68 115.8(9) . . ?
C66 C67 N2 122.6(10) . . ?
C68 C67 N2 121.3(9) . . ?
O2 C68 C67 115.1(9) . . ?
O2 C68 C69 116.3(10) . . ?
C67 C68 C69 128.4(9) . . ?
C70 C69 C74 119.2(12) . . ?
C70 C69 C68 123.3(11) . . ?
C74 C69 C68 117.5(10) . . ?
C71 C70 C69 122.1(14) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C70 C71 C72 118.0(15) . . ?
C70 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
C73 C72 C71 121.7(14) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C72 C73 C74 120.7(15) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C69 C74 C73 118.2(14) . . ?
C69 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
N2 C75 C76 123.2(13) . . ?
N2 C75 H75 118.4 . . ?
C76 C75 H75 118.4 . . ?
C77 C76 C75 117.4(15) . . ?
C77 C76 H76 121.3 . . ?
C75 C76 H76 121.3 . . ?
C76 C77 C78 119.8(13) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C79 C78 C77 122.0(14) . . ?
C79 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
C78 C79 N2 117.6(13) . . ?
C78 C79 C80 122.4(12) . . ?
N2 C79 C80 119.9(11) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 118.9(10) . . ?
C86 C81 P8 117.0(8) . . ?
C82 C81 P8 124.1(9) . . ?
C83 C82 C81 119.6(13) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C84 C83 C82 120.2(14) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 121.4(12) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C86 C85 C84 117.9(14) . . ?
C86 C85 H85 121.0 . . ?
C84 C85 H85 121.0 . . ?
C81 C86 C85 121.9(13) . . ?
C81 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C88 C87 C92 119.4(10) . . ?
C88 C87 P8 119.8(8) . . ?
C92 C87 P8 120.8(9) . . ?
C87 C88 C89 120.3(13) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C90 C89 C88 120.4(15) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C89 C90 C91 120.9(13) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C90 C91 C92 120.6(14) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C87 C92 C91 118.5(14) . . ?
C87 C92 H92 120.8 . . ?
C91 C92 H92 120.8 . . ?
P7 C93 P8 94.7(4) . . ?
P7 C93 H93A 112.8 . . ?
P8 C93 H93A 112.8 . . ?
P7 C93 H93B 112.8 . . ?
P8 C93 H93B 112.8 . . ?
H93A C93 H93B 110.2 . . ?
C99 C94 C95 119.6(10) . . ?
C99 C94 P7 120.8(8) . . ?
C95 C94 P7 119.1(7) . . ?
C96 C95 C94 120.0(10) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C97 120.0(11) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 120.4(11) . . ?
C98 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C97 C98 C99 120.8(12) . . ?
C97 C98 H98 119.6 . . ?
C99 C98 H98 119.6 . . ?
C98 C99 C94 119.3(11) . . ?
C98 C99 H99 120.4 . . ?
C94 C99 H99 120.4 . . ?
C105 C100 C101 119.1(9) . . ?
C105 C100 P7 122.3(8) . . ?
C101 C100 P7 118.2(7) . . ?
C102 C101 C100 120.5(10) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C101 C102 C103 119.6(10) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C104 C103 C102 119.8(10) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 121.7(11) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
C104 C105 C100 119.3(10) . . ?
C104 C105 H105 120.4 . . ?
C100 C105 H105 120.4 . . ?
C107 C106 C111 117.4(11) . . ?
C107 C106 P6 120.4(9) . . ?
C111 C106 P6 122.2(9) . . ?
C106 C107 C108 121.2(13) . . ?
C106 C107 H107 119.4 . . ?
C108 C107 H107 119.4 . . ?
C109 C108 C107 119.5(14) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C110 C109 C108 120.2(12) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C109 C110 C111 120.0(13) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 C106 121.7(13) . . ?
C110 C111 H111 119.2 . . ?
C106 C111 H111 119.2 . . ?
C113 C112 C117 118.5(10) . . ?
C113 C112 P6 122.7(9) . . ?
C117 C112 P6 118.8(8) . . ?
C112 C113 C114 119.3(13) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C115 C114 C113 120.6(13) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C116 C115 C114 119.0(12) . . ?
C116 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
C115 C116 C117 121.1(14) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C116 C117 C112 121.2(12) . . ?
C116 C117 H117 119.4 . . ?
C112 C117 H117 119.4 . . ?
P5 C118 P6 95.0(5) . . ?
P5 C118 H11A 112.7 . . ?
P6 C118 H11A 112.7 . . ?
P5 C118 H11B 112.7 . . ?
P6 C118 H11B 112.7 . . ?
H11A C118 H11B 110.2 . . ?
C124 C119 C120 120.3(11) . . ?
C124 C119 P5 120.5(9) . . ?
C120 C119 P5 118.9(9) . . ?
C119 C120 C121 119.4(13) . . ?
C119 C120 H120 120.3 . . ?
C121 C120 H120 120.3 . . ?
C122 C121 C120 119.2(14) . . ?
C122 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
C123 C122 C121 122.3(13) . . ?
C123 C122 H122 118.9 . . ?
C121 C122 H122 118.9 . . ?
C122 C123 C124 119.2(13) . . ?
C122 C123 H123 120.4 . . ?
C124 C123 H123 120.4 . . ?
C119 C124 C123 119.4(13) . . ?
C119 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C130 C125 C126 119.0(11) . . ?
C130 C125 P5 116.6(9) . . ?
C126 C125 P5 124.4(10) . . ?
C127 C126 C125 120.0(15) . . ?
C127 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C128 C127 C126 119.9(16) . . ?
C128 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C128 C129 121.9(13) . . ?
C127 C128 H128 119.0 . . ?
C129 C128 H128 119.0 . . ?
C130 C129 C128 118.7(14) . . ?
C130 C129 H129 120.6 . . ?
C128 C129 H129 120.6 . . ?
C125 C130 C129 120.5(13) . . ?
C125 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
O5 S1 O3 114.6(7) . . ?
O5 S1 O4 114.4(8) . . ?
O3 S1 O4 116.5(9) . . ?
O5 S1 C131 102.7(6) . . ?
O3 S1 C131 102.6(7) . . ?
O4 S1 C131 103.3(7) . . ?
F2 C131 F3 107.8(12) . . ?
F2 C131 F1 109.0(14) . . ?
F3 C131 F1 105.2(14) . . ?
F2 C131 S1 112.9(11) . . ?
F3 C131 S1 111.4(9) . . ?
F1 C131 S1 110.2(10) . . ?
O7 S2 O8 115.9(12) . . ?
O7 S2 O6 115.5(14) . . ?
O8 S2 O6 114.4(8) . . ?
O7 S2 C132 103.8(12) . . ?
O8 S2 C132 102.0(13) . . ?
O6 S2 C132 102.7(9) . . ?
F6 C132 F5 105(2) . . ?
F6 C132 F4 108(3) . . ?
F5 C132 F4 106(2) . . ?
F6 C132 S2 116.0(17) . . ?
F5 C132 S2 110(2) . . ?
F4 C132 S2 111.2(15) . . ?
O11 S3 O9 113.5(13) . . ?
O11 S3 O10 119.1(12) . . ?
O9 S3 O10 113.4(10) . . ?
O11 S3 C133 104.8(11) . . ?
O9 S3 C133 102.0(11) . . ?
O10 S3 C133 101.1(9) . . ?
F8 C133 F7 111(2) . . ?
F8 C133 F9 109(2) . . ?
F7 C133 F9 106.8(19) . . ?
F8 C133 S3 111.2(16) . . ?
F7 C133 S3 108.8(18) . . ?
F9 C133 S3 110.1(14) . . ?
O12 S4 O14 116.1(12) . . ?
O12 S4 O13 123.4(13) . . ?
O14 S4 O13 113.9(13) . . ?
O12 S4 C134 103.1(12) . . ?
O14 S4 C134 101.5(10) . . ?
O13 S4 C134 91.4(13) . . ?
F12 C134 F10 111.7(16) . . ?
F12 C134 F11 99.0(15) . . ?
F10 C134 F11 105.8(15) . . ?
F12 C134 S4 116.3(13) . . ?
F10 C134 S4 107.7(13) . . ?
F11 C134 S4 115.8(13) . . ?
C136 O15 C137 109.2(18) . . ?
C136 C135 H13A 109.5 . . ?
C136 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C136 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
O15 C136 C135 109(2) . . ?
O15 C136 H13D 109.8 . . ?
C135 C136 H13D 109.8 . . ?
O15 C136 H13E 109.8 . . ?
C135 C136 H13E 109.8 . . ?
H13D C136 H13E 108.2 . . ?
O15 C137 C138 109(2) . . ?
O15 C137 H13F 109.8 . . ?
C138 C137 H13F 109.8 . . ?
O15 C137 H13G 109.8 . . ?
C138 C137 H13G 109.8 . . ?
H13F C137 H13G 108.2 . . ?
C137 C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C137 C138 H13J 109.5 . . ?
H13H C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?

_refine_diff_density_max         2.997
_refine_diff_density_min         -2.090
_refine_diff_density_rms         0.217



# start Validation Reply Form
_vrf_PLAT602_012219a_fung        
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: The residual electron densities are too weak and diffuse to be well
located, therefore the remaining solvent molecules couldn't be unambiguously
identified.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2001064'
loop_
_audit_author_name
_audit_author_address
'Chun-Yuen Wong'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_formula_moiety         'C35 H26 N5 Ru, Cl O4, H2 O'
_chemical_formula_sum            'C35 H28 Cl N5 O5 Ru'
_chemical_formula_weight         735.161
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.9119(1)
_cell_length_b                   14.4815(2)
_cell_length_c                   21.9881(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.114(1)
_cell_angle_gamma                90
_cell_volume                     3131.86(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.6990
_cell_measurement_theta_min      9.3890
_exptl_absorpt_coefficient_mu    5.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1502.448
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12177
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9983
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.66
_diffrn_ambient_temperature      173.00(14)
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5435
_reflns_number_total             5727
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.5464
_refine_diff_density_min         -0.6933
_refine_diff_density_rms         0.0910
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             12.0657
_refine_ls_goodness_of_fit_ref   1.0532
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.0532
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+3.4765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0999
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.38018(2) 0.522221(14) 0.649808(9) 0.02179(9) Uani 1.000000 .
N1 N 0.5125(3) 0.4472(2) 0.83950(13) 0.0389(6) Uani 1.000000 .
N2 N 0.2984(2) 0.64788(16) 0.66829(11) 0.0239(5) Uani 1.000000 .
N3 N 0.2695(2) 0.55676(17) 0.56464(10) 0.0242(5) Uani 1.000000 .
N4 N 0.2138(2) 0.43848(17) 0.66630(10) 0.0253(5) Uani 1.000000 .
N5 N 0.4420(2) 0.39382(17) 0.62540(10) 0.0257(5) Uani 1.000000 .
C1 C 0.5564(3) 0.59130(19) 0.64010(13) 0.0268(6) Uani 1.000000 .
C2 C 0.5874(3) 0.6412(2) 0.58872(15) 0.0334(7) Uani 1.000000 .
H2 H 0.5239(3) 0.6417(2) 0.55264(15) 0.0401(8) Uiso 1.000000 R
C3 C 0.7083(4) 0.6898(2) 0.58920(18) 0.0443(8) Uani 1.000000 .
H3 H 0.7259(4) 0.7232(2) 0.55382(18) 0.0531(10) Uiso 1.000000 R
C4 C 0.8041(4) 0.6900(3) 0.6413(2) 0.0492(9) Uani 1.000000 .
H4 H 0.8867(4) 0.7232(3) 0.6414(2) 0.0590(11) Uiso 1.000000 R
C5 C 0.7782(4) 0.6415(3) 0.69283(18) 0.0435(8) Uani 1.000000 .
H5 H 0.8437(4) 0.6407(3) 0.72827(18) 0.0522(10) Uiso 1.000000 R
C6 C 0.6553(3) 0.5933(2) 0.69272(15) 0.0310(6) Uani 1.000000 .
C7 C 0.6148(3) 0.5436(2) 0.74583(15) 0.0315(6) Uani 1.000000 .
C8 C 0.4809(3) 0.5021(2) 0.73470(14) 0.0273(6) Uani 1.000000 .
C9 C 0.4373(4) 0.4544(2) 0.78201(15) 0.0364(7) Uani 1.000000 .
H9 H 0.3514(4) 0.4246(2) 0.77536(15) 0.0437(8) Uiso 1.000000 R
C10 C 0.4604(5) 0.3976(3) 0.88472(18) 0.0589(11) Uani 1.000000 .
H10 H 0.3748(5) 0.3677(3) 0.87595(18) 0.0707(13) Uiso 1.000000 R
C11 C 0.5298(6) 0.3910(4) 0.94135(19) 0.0701(14) Uani 1.000000 .
H11 H 0.4927(6) 0.3564(4) 0.97199(19) 0.0842(16) Uiso 1.000000 R
C12 C 0.6547(5) 0.4342(3) 0.95539(17) 0.0627(12) Uani 1.000000 .
H12 H 0.7021(5) 0.4306(3) 0.99561(17) 0.0753(15) Uiso 1.000000 R
C13 C 0.7084(5) 0.4818(3) 0.91055(19) 0.0511(10) Uani 1.000000 .
H13 H 0.7945(5) 0.5107(3) 0.91971(19) 0.0613(12) Uiso 1.000000 R
C14 C 0.6382(4) 0.4890(2) 0.85067(15) 0.0383(8) Uani 1.000000 .
C15 C 0.6887(4) 0.5357(2) 0.80251(16) 0.0368(7) Uani 1.000000 .
H15 H 0.7767(4) 0.5626(2) 0.80933(16) 0.0441(9) Uiso 1.000000 R
C16 C 0.3253(3) 0.6955(2) 0.72087(14) 0.0329(6) Uani 1.000000 .
H16 H 0.3859(3) 0.6694(2) 0.75317(14) 0.0395(8) Uiso 1.000000 R
C17 C 0.2687(3) 0.7807(2) 0.72994(16) 0.0382(7) Uani 1.000000 .
H17 H 0.2916(3) 0.8127(2) 0.76749(16) 0.0458(9) Uiso 1.000000 R
C18 C 0.1786(3) 0.8188(2) 0.68401(16) 0.0363(7) Uani 1.000000 .
H18 H 0.1362(3) 0.8764(2) 0.68991(16) 0.0436(9) Uiso 1.000000 R
C19 C 0.1510(3) 0.7717(2) 0.62918(14) 0.0305(6) Uani 1.000000 .
H19 H 0.0908(3) 0.7974(2) 0.59655(14) 0.0366(8) Uiso 1.000000 R
C20 C 0.2120(3) 0.68651(19) 0.62217(13) 0.0251(6) Uani 1.000000 .
C21 C 0.1900(3) 0.6324(2) 0.56533(13) 0.0255(6) Uani 1.000000 .
C22 C 0.0934(3) 0.6543(2) 0.51621(15) 0.0373(7) Uani 1.000000 .
H22 H 0.0374(3) 0.7073(2) 0.51791(15) 0.0448(9) Uiso 1.000000 R
C23 C 0.0794(4) 0.5987(3) 0.46501(15) 0.0436(8) Uani 1.000000 .
H23 H 0.0132(4) 0.6126(3) 0.43121(15) 0.0523(10) Uiso 1.000000 R
C24 C 0.1629(4) 0.5224(2) 0.46338(15) 0.0369(7) Uani 1.000000 .
H24 H 0.1562(4) 0.4837(2) 0.42822(15) 0.0443(9) Uiso 1.000000 R
C25 C 0.2554(3) 0.5036(2) 0.51351(14) 0.0300(6) Uani 1.000000 .
H25 H 0.3122(3) 0.4510(2) 0.51236(14) 0.0360(7) Uiso 1.000000 R
C26 C 0.0997(3) 0.4664(2) 0.68781(14) 0.0314(6) Uani 1.000000 .
H26 H 0.0901(3) 0.5301(2) 0.69663(14) 0.0377(8) Uiso 1.000000 R
C27 C -0.0047(4) 0.4070(3) 0.69777(15) 0.0391(7) Uani 1.000000 .
H27 H -0.0839(4) 0.4295(3) 0.71312(15) 0.0469(9) Uiso 1.000000 R
C28 C 0.0089(4) 0.3136(3) 0.68482(18) 0.0441(8) Uani 1.000000 .
H28 H -0.0606(4) 0.2709(3) 0.69134(18) 0.0529(10) Uiso 1.000000 R
C29 C 0.1247(4) 0.2846(2) 0.66249(17) 0.0403(8) Uani 1.000000 .
H29 H 0.1354(4) 0.2212(2) 0.65315(17) 0.0484(9) Uiso 1.000000 R
C30 C 0.2268(3) 0.3469(2) 0.65335(13) 0.0291(6) Uani 1.000000 .
C31 C 0.3548(3) 0.3224(2) 0.63024(13) 0.0292(6) Uani 1.000000 .
C32 C 0.3880(4) 0.2323(2) 0.61525(17) 0.0423(8) Uani 1.000000 .
H32 H 0.3245(4) 0.1837(2) 0.61768(17) 0.0507(10) Uiso 1.000000 R
C33 C 0.5128(4) 0.2141(2) 0.59698(17) 0.0442(8) Uani 1.000000 .
H33 H 0.5377(4) 0.1527(2) 0.58802(17) 0.0530(10) Uiso 1.000000 R
C34 C 0.6019(4) 0.2865(2) 0.59182(16) 0.0406(8) Uani 1.000000 .
H34 H 0.6882(4) 0.2756(2) 0.57861(16) 0.0487(9) Uiso 1.000000 R
C35 C 0.5632(3) 0.3747(2) 0.60617(14) 0.0321(6) Uani 1.000000 .
H35 H 0.6246(3) 0.4241(2) 0.60235(14) 0.0386(8) Uiso 1.000000 R
Cl1 Cl 0.88746(9) 0.04964(8) 0.62939(5) 0.0527(2) Uani 1.000000 .
O1 O 0.9647(5) 0.0804(4) 0.6824(2) 0.1138(17) Uani 1.000000 .
O2 O 0.7559(4) 0.0707(5) 0.6268(3) 0.135(2) Uani 1.000000 .
O3 O 0.9295(10) 0.0941(9) 0.5816(3) 0.278(6) Uani 1.000000 .
O4 O 0.8955(8) -0.0459(5) 0.6277(4) 0.194(4) Uani 1.000000 .
O5 O 0.9037(5) 0.8516(3) 0.5066(3) 0.0969(13) Uani 1.000000 .
H5a H 0.964(6) 0.879(4) 0.488(3) 0.145(2) Uiso 1.000000 G
H5b H 0.864(7) 0.891(4) 0.527(3) 0.145(2) Uiso 1.000000 G


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 N2 2.053(2) . ?
Ru1 N3 2.110(2) . ?
Ru1 N4 2.114(2) . ?
Ru1 N5 2.050(2) . ?
Ru1 C1 2.046(3) . ?
Ru1 C8 2.026(3) . ?
N1 C9 1.389(4) . ?
N1 C10 1.378(5) . ?
N1 C14 1.379(5) . ?
N2 C16 1.344(4) . ?
N2 C20 1.364(4) . ?
N3 C21 1.350(4) . ?
N3 C25 1.355(4) . ?
N4 C26 1.342(4) . ?
N4 C30 1.365(4) . ?
N5 C31 1.360(4) . ?
N5 C35 1.350(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.421(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(5) . ?
C6 C7 1.469(5) . ?
C7 C8 1.450(4) . ?
C7 C15 1.370(5) . ?
C8 C9 1.363(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.349(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(5) . ?
C14 C15 1.400(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(4) . ?
C20 C21 1.468(4) . ?
C21 C22 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 C31 1.468(4) . ?
C31 C32 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9500 . ?
Cl1 O1 1.387(4) . ?
Cl1 O2 1.333(4) . ?
Cl1 O3 1.341(6) . ?
Cl1 O4 1.387(6) . ?
O5 H5a 0.8492 . ?
O5 H5b 0.8489 . ?

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
N3 Ru1 N2 77.94(9) . . ?
N4 Ru1 N2 98.00(9) . . ?
N4 Ru1 N3 87.57(9) . . ?
N5 Ru1 N2 173.69(9) . . ?
N5 Ru1 N3 97.02(9) . . ?
N5 Ru1 N4 77.85(10) . . ?
C1 Ru1 N2 87.15(10) . . ?
C1 Ru1 N3 98.51(10) . . ?
C1 Ru1 N4 172.77(11) . . ?
C1 Ru1 N5 97.43(10) . . ?
C8 Ru1 N2 96.11(11) . . ?
C8 Ru1 N3 174.03(10) . . ?
C8 Ru1 N4 93.74(11) . . ?
C8 Ru1 N5 88.95(10) . . ?
C8 Ru1 C1 80.61(12) . . ?
C10 N1 C9 119.3(3) . . ?
C14 N1 C9 120.0(3) . . ?
C14 N1 C10 120.7(3) . . ?
C16 N2 Ru1 125.7(2) . . ?
C20 N2 Ru1 116.32(18) . . ?
C20 N2 C16 117.9(3) . . ?
C21 N3 Ru1 114.98(18) . . ?
C25 N3 Ru1 126.2(2) . . ?
C25 N3 C21 118.0(3) . . ?
C26 N4 Ru1 126.7(2) . . ?
C30 N4 Ru1 115.20(19) . . ?
C30 N4 C26 118.1(3) . . ?
C31 N5 Ru1 117.07(19) . . ?
C35 N5 Ru1 125.1(2) . . ?
C35 N5 C31 117.8(3) . . ?
C2 C1 Ru1 127.5(2) . . ?
C6 C1 Ru1 115.9(2) . . ?
C6 C1 C2 116.5(3) . . ?
H2 C2 C1 119.04(18) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0(2) . . ?
H3 C3 C2 119.8(2) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8(2) . . ?
H4 C4 C3 120.1(2) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1(2) . . ?
H5 C5 C4 120.0(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0(2) . . ?
C5 C6 C1 121.5(3) . . ?
C7 C6 C1 114.1(3) . . ?
C7 C6 C5 124.3(3) . . ?
C8 C7 C6 113.8(3) . . ?
C15 C7 C6 126.6(3) . . ?
C15 C7 C8 119.6(3) . . ?
C7 C8 Ru1 115.6(2) . . ?
C9 C8 Ru1 127.6(2) . . ?
C9 C8 C7 116.8(3) . . ?
C8 C9 N1 123.2(3) . . ?
H9 C9 N1 118.38(19) . . ?
H9 C9 C8 118.38(19) . . ?
H10 C10 N1 119.7(2) . . ?
C11 C10 N1 120.6(4) . . ?
C11 C10 H10 119.7(3) . . ?
H11 C11 C10 119.6(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6(2) . . ?
H12 C12 C11 120.5(2) . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5(3) . . ?
H13 C13 C12 119.4(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.4(3) . . ?
C13 C14 N1 117.6(4) . . ?
C15 C14 N1 118.5(3) . . ?
C15 C14 C13 123.9(4) . . ?
C14 C15 C7 121.8(3) . . ?
H15 C15 C7 119.1(2) . . ?
H15 C15 C14 119.1(2) . . ?
H16 C16 N2 118.59(18) . . ?
C17 C16 N2 122.8(3) . . ?
C17 C16 H16 118.6(2) . . ?
H17 C17 C16 120.3(2) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.32(19) . . ?
H18 C18 C17 120.60(19) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.60(19) . . ?
H19 C19 C18 120.25(19) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.25(18) . . ?
C19 C20 N2 121.5(3) . . ?
C21 C20 N2 115.3(2) . . ?
C21 C20 C19 123.2(3) . . ?
C20 C21 N3 114.6(3) . . ?
C22 C21 N3 121.6(3) . . ?
C22 C21 C20 123.7(3) . . ?
H22 C22 C21 120.26(18) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3(2) . . ?
H23 C23 C22 120.4(2) . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4(2) . . ?
H24 C24 C23 120.67(19) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.67(19) . . ?
C24 C25 N3 123.0(3) . . ?
H25 C25 N3 118.49(17) . . ?
H25 C25 C24 118.49(19) . . ?
H26 C26 N4 118.40(17) . . ?
C27 C26 N4 123.2(3) . . ?
C27 C26 H26 118.4(2) . . ?
H27 C27 C26 120.7(2) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7(2) . . ?
H28 C28 C27 120.7(2) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 H28 120.7(2) . . ?
H29 C29 C28 119.6(2) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.64(19) . . ?
C29 C30 N4 120.8(3) . . ?
C31 C30 N4 114.5(3) . . ?
C31 C30 C29 124.7(3) . . ?
C30 C31 N5 115.4(3) . . ?
C32 C31 N5 121.4(3) . . ?
C32 C31 C30 123.2(3) . . ?
H32 C32 C31 120.1(2) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1(2) . . ?
H33 C33 C32 120.5(2) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5(2) . . ?
H34 C34 C33 120.5(2) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5(2) . . ?
C34 C35 N5 123.0(3) . . ?
H35 C35 N5 118.51(17) . . ?
H35 C35 C34 118.5(2) . . ?
O2 Cl1 O1 113.4(4) . . ?
O3 Cl1 O1 108.2(5) . . ?
O3 Cl1 O2 104.7(6) . . ?
O4 Cl1 O1 108.3(4) . . ?
O4 Cl1 O2 106.6(4) . . ?
O4 Cl1 O3 115.7(7) . . ?
H5b O5 H5a 109.6 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
