#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:59:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131403
loop_
_publ_author_name
'Chu, Zhenwei'
'Li, Jinhua'
'Hua, Yuhui'
'Luo, Ming'
'Chen, Dafa'
'Xia, Haiping'
_publ_section_title
;
 Hetero-carbolong chemistry: experimental and theoretical studies of
 diaza-metallapentalenes.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4173
_journal_page_last               4176
_journal_paper_doi               10.1039/d3cc00029j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C69 H61 Cl N2 O3 Os P3, Cl, 3.5(C H2 Cl2)'
_chemical_formula_sum            'C72.5 H68 Cl9 N2 O3 Os P3'
_chemical_formula_weight         1617.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-06 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1837(3)
_cell_length_b                   20.2111(5)
_cell_length_c                   26.5287(7)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      69.28
_cell_measurement_theta_min      2.76
_cell_volume                     6986.8(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75298
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.589
_diffrn_reflns_theta_min         2.760
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.650
_exptl_absorpt_correction_T_max  0.2094
_exptl_absorpt_correction_T_min  0.0891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1693 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.4255.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             3260
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12963
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0661
_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)+(0.0158P)²+57.6488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11183
_reflns_number_total             12963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00029j2.cif
_cod_data_source_block           czw_20230303_0m
_cod_depositor_comments
'Adding full bibliography for 7131403--7131410.cif.'
_cod_original_formula_sum        'C72.50 H68 Cl9 N2 O3 Os P3'
_cod_database_code               7131403
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00H-C11
 1.42 with sigma of 0.02
 C4-C11 = C4-C2
 1.54 with sigma of 0.02
 O36-C9
 1.42 with sigma of 0.02
 Cl0C-C3 = Cl-C3 = Cl09-C02D = Cl0B-C02D
 1.79 with sigma of 0.02
 Cl7-C5 = Cl3-C18 = Cl5-C31 = Cl8-C5 = Cl1-C18 = Cl6-C31
 1.79 with sigma of 0.02
 C6-C34 = C35-C34
 1.54 with sigma of 0.02
 C9-C32 = C33-C32
 1.54 with sigma of 0.02
 O36-C6
 1.42 with sigma of 0.02
 C11-C2
 2.53 with sigma of 0.04
 Cl6-Cl1 = Cl8-Cl7
 2.9 with sigma of 0.04
 C6-C35
 2.53 with sigma of 0.04
 C9-C33
 2.53 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C9 \\sim C32 \\sim C33 \\sim C6 \\sim C34 \\sim C35 \\sim C2 \\sim C4 \\sim C11
\\sim O00H \\sim O36 \\sim C025: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl0B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl0B) = Uanis(Cl0C)
Uanis(C02D) = Uanis(C3)
Uanis(Cl09) = Uanis(Cl)
Uanis(Cl7) = Uanis(Cl3) = Uanis(Cl5)
Uanis(Cl8) = Uanis(Cl1) = Uanis(Cl6)
Uanis(C5) = Uanis(C18) = Uanis(C31)
4. Others
 1*[Sof(Cl1)+Sof(Cl3)+Sof(C18)+Sof(H18A)+Sof(H18B)]+1*[Sof(Cl5)+Sof(Cl6)+
 Sof(C31)+Sof(H31A)+Sof(H31B)]+1*[Sof(Cl8)+Sof(Cl7)+Sof(C5)+Sof(H5A)+Sof(H5B)]=
 1 with esd of 0
 1*[Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(C2)+Sof(H2A)+Sof(H2B)+Sof(H2C)+Sof(C11)+
 Sof(H11A)+Sof(H11B)]+1*[Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(C32)+Sof(H32A)+Sof(H32B)+
 Sof(C33)+Sof(H33A)+Sof(H33B)+Sof(H33C)]+1*[Sof(C6)+Sof(H6A)+Sof(H6B)+Sof(C35)+
 Sof(H35A)+Sof(H35B)+Sof(H35C)+Sof(C34)+Sof(H34A)+Sof(H34B)]=1 with esd of 0
 Sof(Cl1)=Sof(Cl3)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(1)
 Sof(Cl)=Sof(Cl0C)=Sof(C3)=Sof(H3A)=Sof(H3B)=1-FVAR(2)
 Sof(Cl09)=Sof(Cl0B)=Sof(C02D)=Sof(H02D)=Sof(H02G)=FVAR(2)
 Sof(Cl5)=Sof(Cl6)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(3)
 Sof(Cl8)=Sof(Cl7)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(4)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=FVAR(5)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(6)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=FVAR(7)
 Fixed Sof: Cl2(0.5) Cl4(0.5) C1(0.5) H1A(0.5) H1B(0.5)
5.a Ternary CH refined with riding coordinates:
 C00L(H00L)
5.b Secondary CH2 refined with riding coordinates:
 C01N(H01A,H01E), C02D(H02D,H02G), C1(H1A,H1B), C9(H9A,H9B), C18(H18A,H18B),
 C4(H4A,H4B), C11(H11A,H11B), C3(H3A,H3B), C5(H5A,H5B), C31(H31A,H31B), C6(H6A,
 H6B), C32(H32A,H32B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00K(H00K), C00O(H00O), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01B),
 C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023),
 C024(H024), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02E(H02E), C02F(H02F)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C)
5.e Idealised tetrahedral OH refined as rotating group:
 O00C(H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Os01 Os 0.28330(2) 0.72924(2) 0.39048(2) 0.03697(11) Uani 1 1 d . . . . .
Cl02 Cl 0.18211(13) 0.71834(9) 0.46273(7) 0.0427(4) Uani 1 1 d . . . . .
P03 P 0.37984(14) 0.63727(10) 0.43447(8) 0.0404(4) Uani 1 1 d . . . . .
P04 P 0.15912(14) 0.80706(10) 0.35304(8) 0.0414(4) Uani 1 1 d . . . . .
P005 P 0.19333(16) 0.60254(10) 0.24361(8) 0.0445(5) Uani 1 1 d . . . . .
Cl06 Cl 0.55694(19) 0.75744(10) 0.22800(9) 0.0628(6) Uani 1 1 d . . . . .
Cl07 Cl 0.64459(19) 0.52957(13) 0.20623(12) 0.0796(8) Uani 1 1 d . . . . .
Cl08 Cl 0.4898(2) 0.59106(16) 0.13115(11) 0.0846(8) Uani 1 1 d . . . . .
Cl09 Cl -0.0282(2) 0.59351(15) 0.48028(13) 0.0755(9) Uani 0.881(4) 1 d D . P A 1
Cl0B Cl 0.0771(4) 0.5993(3) 0.58514(14) 0.144(2) Uani 0.881(4) 1 d D U P A 1
O00C O 0.4115(4) 0.6620(2) 0.2659(2) 0.0443(12) Uani 1 1 d . . . . .
H00C H 0.452072 0.686725 0.253091 0.066 Uiso 1 1 calc GR . . . .
N00D N 0.3945(5) 0.7957(3) 0.4216(2) 0.0434(15) Uani 1 1 d . . . . .
N00E N 0.4765(5) 0.7960(3) 0.3955(3) 0.0465(16) Uani 1 1 d . . . . .
C00F C 0.2077(6) 0.6650(4) 0.3369(3) 0.0426(18) Uani 1 1 d . . . . .
H00F H 0.149016 0.641055 0.343384 0.051 Uiso 1 1 calc R . . . .
C00G C 0.1228(6) 0.8023(4) 0.2459(3) 0.0453(18) Uani 1 1 d . . . . .
H00G H 0.062903 0.777634 0.249330 0.054 Uiso 1 1 calc R . . . .
O00H O 0.6388(4) 0.8311(3) 0.3914(3) 0.0660(16) Uani 1 1 d D U . . .
C00I C 0.2444(6) 0.6580(4) 0.2924(3) 0.0414(17) Uani 1 1 d . . . . .
C00K C 0.2099(6) 0.5526(4) 0.4202(3) 0.0448(18) Uani 1 1 d . . . . .
H00K H 0.170916 0.591564 0.423149 0.054 Uiso 1 1 calc R . . . .
C00L C 0.3361(5) 0.7016(4) 0.2854(3) 0.0386(16) Uani 1 1 d . . . . .
H00L H 0.312486 0.737323 0.260311 0.046 Uiso 1 1 calc R . . . .
C00N C 0.0225(6) 0.7831(4) 0.3437(3) 0.0473(19) Uani 1 1 d . . . . .
C00O C 0.4641(6) 0.7616(4) 0.3497(3) 0.0421(17) Uani 1 1 d . . . . .
H00O H 0.516651 0.758527 0.328980 0.050 Uiso 1 1 calc R . . . .
C00Q C 0.3706(5) 0.7324(4) 0.3370(3) 0.0392(16) Uani 1 1 d . . . . .
C00R C 0.5088(6) 0.6186(4) 0.4200(3) 0.0434(18) Uani 1 1 d . . . . .
C00S C 0.1463(6) 0.8881(4) 0.3825(4) 0.051(2) Uani 1 1 d . . . . .
C00T C 0.3165(6) 0.5571(4) 0.4236(3) 0.0406(17) Uani 1 1 d . . . . .
C00U C 0.3852(5) 0.8558(4) 0.4488(3) 0.0442(18) Uani 1 1 d . . . . .
C00V C 0.2709(6) 0.8626(4) 0.2825(3) 0.0472(19) Uani 1 1 d . . . . .
H00V H 0.313622 0.879530 0.311752 0.057 Uiso 1 1 calc R . . . .
C00W C 0.3343(7) 0.9074(5) 0.5218(4) 0.057(2) Uani 1 1 d . . . . .
H00W H 0.308843 0.904705 0.553368 0.068 Uiso 1 1 calc R . . . .
C00X C 0.2967(6) 0.8735(4) 0.2348(3) 0.052(2) Uani 1 1 d . . . . .
H00X H 0.356565 0.898109 0.231276 0.062 Uiso 1 1 calc R . . . .
C00Y C 0.1489(6) 0.8134(4) 0.1976(3) 0.052(2) Uani 1 1 d . . . . .
H00Y H 0.106601 0.796454 0.168190 0.062 Uiso 1 1 calc R . . . .
C00Z C 0.2489(6) 0.6710(4) 0.1612(3) 0.0462(18) Uani 1 1 d . . . . .
H00Z H 0.315784 0.671715 0.180434 0.055 Uiso 1 1 calc R . . . .
C010 C 0.1828(6) 0.8268(4) 0.2886(3) 0.0437(18) Uani 1 1 d . . . . .
C011 C 0.2359(6) 0.8488(4) 0.1925(4) 0.053(2) Uani 1 1 d . . . . .
H011 H 0.253874 0.856102 0.159607 0.063 Uiso 1 1 calc R . . . .
C012 C 0.5220(6) 0.6071(4) 0.3699(3) 0.0458(19) Uani 1 1 d . . . . .
H012 H 0.465733 0.613153 0.343329 0.055 Uiso 1 1 calc R . . . .
C013 C -0.0119(6) 0.7268(5) 0.3640(4) 0.058(2) Uani 1 1 d . . . . .
H013 H 0.035900 0.697410 0.382816 0.070 Uiso 1 1 calc R . . . .
C014 C 0.1498(6) 0.9477(4) 0.3560(4) 0.057(2) Uani 1 1 d . . . . .
H014 H 0.165414 0.947975 0.322231 0.069 Uiso 1 1 calc R . . . .
C015 C 0.3452(6) 0.8508(4) 0.4949(3) 0.0488(19) Uani 1 1 d . . . . .
H015 H 0.326161 0.809117 0.507060 0.059 Uiso 1 1 calc R . . . .
C016 C 0.4721(7) 0.7077(4) 0.5794(3) 0.054(2) Uani 1 1 d . . . . .
H016 H 0.507186 0.745671 0.594288 0.065 Uiso 1 1 calc R . . . .
C018 C -0.0077(6) 0.6081(4) 0.2629(3) 0.056(2) Uani 1 1 d . . . . .
H018 H -0.003249 0.654240 0.256629 0.067 Uiso 1 1 calc R . . . .
C019 C 0.4104(6) 0.9168(4) 0.4301(4) 0.054(2) Uani 1 1 d . . . . .
H019 H 0.436619 0.919758 0.398773 0.064 Uiso 1 1 calc R . . . .
C01A C 0.4024(6) 0.6447(4) 0.5045(3) 0.047(2) Uani 1 1 d . . . . .
C01B C 0.2147(7) 0.4366(4) 0.4088(3) 0.057(2) Uani 1 1 d . . . . .
H01B H 0.179859 0.395475 0.403633 0.069 Uiso 1 1 calc R . . . .
C01C C 0.5923(6) 0.6104(4) 0.4582(3) 0.053(2) Uani 1 1 d . . . . .
H01C H 0.584802 0.618557 0.492697 0.064 Uiso 1 1 calc R . . . .
C01D C 0.4405(7) 0.6589(5) 0.6099(3) 0.059(2) Uani 1 1 d . . . . .
H01D H 0.452183 0.663683 0.645924 0.071 Uiso 1 1 calc R . . . .
C01E C 0.1672(7) 0.6413(4) 0.1814(3) 0.0491(19) Uani 1 1 d . . . . .
C01F C 0.3712(6) 0.4984(4) 0.4196(3) 0.0468(19) Uani 1 1 d . . . . .
H01F H 0.443821 0.499851 0.421966 0.056 Uiso 1 1 calc R . . . .
C01G C 0.2312(7) 0.6992(4) 0.1130(3) 0.052(2) Uani 1 1 d . . . . .
H01G H 0.286518 0.718195 0.098855 0.063 Uiso 1 1 calc R . . . .
C01H C 0.1237(8) 0.8892(4) 0.4312(4) 0.064(3) Uani 1 1 d . . . . .
H01H H 0.121794 0.848944 0.449490 0.076 Uiso 1 1 calc R . . . .
C01I C -0.0486(6) 0.8256(5) 0.3165(4) 0.060(2) Uani 1 1 d . . . . .
H01I H -0.025691 0.865711 0.303254 0.072 Uiso 1 1 calc R . . . .
C01J C 0.1607(7) 0.4929(4) 0.4127(3) 0.052(2) Uani 1 1 d . . . . .
H01J H 0.088101 0.491032 0.410098 0.063 Uiso 1 1 calc R . . . .
C01K C 0.0759(6) 0.5677(4) 0.2594(3) 0.0475(19) Uani 1 1 d . . . . .
C01L C 0.3729(6) 0.5961(4) 0.5359(3) 0.048(2) Uani 1 1 d . . . . .
H01L H 0.339274 0.557508 0.521215 0.058 Uiso 1 1 calc R . . . .
C01M C 0.4523(6) 0.7009(4) 0.5267(3) 0.051(2) Uani 1 1 d . . . . .
H01M H 0.472942 0.734772 0.505608 0.062 Uiso 1 1 calc R . . . .
C01N C 0.5438(7) 0.5881(4) 0.1959(4) 0.057(2) Uani 1 1 d . . . . .
H01A H 0.490161 0.576021 0.216580 0.068 Uiso 1 1 calc R . . . .
H01E H 0.570588 0.632334 0.206959 0.068 Uiso 1 1 calc R . . . .
C01O C 0.3213(7) 0.4388(4) 0.4124(3) 0.056(2) Uani 1 1 d . . . . .
H01O H 0.359116 0.399195 0.409934 0.067 Uiso 1 1 calc R . . . .
C01P C 0.0689(7) 0.4999(4) 0.2692(3) 0.053(2) Uani 1 1 d . . . . .
H01P H 0.125353 0.471459 0.266865 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.2788(6) 0.5343(4) 0.2377(3) 0.0490(19) Uani 1 1 d . . . . .
C01R C 0.3914(7) 0.6026(5) 0.5879(3) 0.056(2) Uani 1 1 d . . . . .
H01R H 0.370765 0.568749 0.608950 0.067 Uiso 1 1 calc R . . . .
C01S C 0.1335(8) 0.6998(5) 0.0855(4) 0.065(3) Uani 1 1 d . . . . .
H01S H 0.121795 0.718938 0.052459 0.078 Uiso 1 1 calc R . . . .
C01T C 0.6163(6) 0.5871(4) 0.3578(4) 0.052(2) Uani 1 1 d . . . . .
H01T H 0.623963 0.578782 0.323285 0.063 Uiso 1 1 calc R . . . .
C01U C 0.6986(6) 0.5792(5) 0.3962(4) 0.060(2) Uani 1 1 d . . . . .
H01U H 0.763487 0.566244 0.388135 0.072 Uiso 1 1 calc R . . . .
C01V C 0.3969(7) 0.9730(5) 0.4576(4) 0.063(2) Uani 1 1 d . . . . .
H01V H 0.413124 1.014961 0.444807 0.076 Uiso 1 1 calc R . . . .
C01W C 0.6866(6) 0.5903(5) 0.4465(4) 0.063(3) Uani 1 1 d . . . . .
H01W H 0.742977 0.584108 0.472963 0.076 Uiso 1 1 calc R . . . .
C01X C -0.1032(8) 0.5142(5) 0.2853(4) 0.066(3) Uani 1 1 d . . . . .
H01X H -0.164562 0.495788 0.293986 0.079 Uiso 1 1 calc R . . . .
C01Y C 0.2872(7) 0.5076(4) 0.1906(4) 0.059(2) Uani 1 1 d . . . . .
H01Y H 0.251403 0.527031 0.160476 0.071 Uiso 1 1 calc R . . . .
C01Z C -0.0976(7) 0.5820(5) 0.2754(4) 0.064(3) Uani 1 1 d . . . . .
H01Z H -0.155000 0.609780 0.277328 0.077 Uiso 1 1 calc R . . . .
C020 C 0.3914(8) 0.4502(5) 0.2780(4) 0.070(3) Uani 1 1 d . . . . .
H020 H 0.427110 0.430683 0.308099 0.084 Uiso 1 1 calc R . . . .
C021 C -0.0214(8) 0.4748(5) 0.2824(4) 0.063(2) Uani 1 1 d . . . . .
H021 H -0.025898 0.428980 0.289578 0.075 Uiso 1 1 calc R . . . .
C022 C -0.1158(7) 0.7120(5) 0.3576(4) 0.071(3) Uani 1 1 d . . . . .
H022 H -0.138937 0.673590 0.373001 0.086 Uiso 1 1 calc R . . . .
C023 C 0.3600(8) 0.9693(5) 0.5037(4) 0.067(3) Uani 1 1 d . . . . .
H023 H 0.352249 1.008293 0.522766 0.081 Uiso 1 1 calc R . . . .
C024 C 0.3999(8) 0.4237(5) 0.2311(5) 0.070(3) Uani 1 1 d . . . . .
H024 H 0.441316 0.385695 0.228706 0.084 Uiso 1 1 calc R . . . .
C025 C 0.5751(7) 0.8175(5) 0.4183(4) 0.065(2) Uani 1 1 d . U . . .
C026 C 0.3305(7) 0.5058(5) 0.2811(4) 0.064(2) Uani 1 1 d . . . . .
H026 H 0.324678 0.524157 0.313525 0.076 Uiso 1 1 calc R . . . .
C027 C -0.1860(7) 0.7531(6) 0.3286(5) 0.078(3) Uani 1 1 d . . . . .
H027 H -0.256891 0.742063 0.322779 0.094 Uiso 1 1 calc R . . . .
C028 C 0.0710(7) 0.6421(5) 0.1533(4) 0.066(3) Uani 1 1 d . . . . .
H028 H 0.015922 0.621394 0.166545 0.080 Uiso 1 1 calc R . . . .
C029 C 0.1035(10) 0.9487(6) 0.4541(5) 0.090(4) Uani 1 1 d . . . . .
H029 H 0.086428 0.948696 0.487610 0.108 Uiso 1 1 calc R . . . .
C02A C 0.0523(8) 0.6725(6) 0.1062(4) 0.077(3) Uani 1 1 d . . . . .
H02A H -0.015500 0.674642 0.087986 0.092 Uiso 1 1 calc R . . . .
C02B C 0.1299(8) 1.0068(5) 0.3801(5) 0.077(3) Uani 1 1 d . . . . .
H02B H 0.131622 1.047402 0.362137 0.092 Uiso 1 1 calc R . . . .
C02C C -0.1515(7) 0.8107(6) 0.3084(5) 0.080(3) Uani 1 1 d . . . . .
H02C H -0.198806 0.839742 0.288922 0.096 Uiso 1 1 calc R . . . .
C02D C 0.0871(8) 0.5866(7) 0.5223(4) 0.072(3) Uani 0.881(4) 1 d D . P A 1
H02D H 0.115663 0.541803 0.518731 0.086 Uiso 0.881(4) 1 calc R . P A 1
H02G H 0.136638 0.618915 0.512129 0.086 Uiso 0.881(4) 1 calc R . P A 1
C02E C 0.1081(10) 1.0077(5) 0.4285(5) 0.088(4) Uani 1 1 d . . . . .
H02E H 0.096141 1.048368 0.444529 0.106 Uiso 1 1 calc R . . . .
C02F C 0.3479(8) 0.4524(5) 0.1875(5) 0.073(3) Uani 1 1 d . . . . .
H02F H 0.353850 0.434053 0.155112 0.087 Uiso 1 1 calc R . . . .
O36 O 0.5895(5) 0.8162(4) 0.4672(3) 0.0789(18) Uani 1 1 d D U . . .
Cl2 Cl 0.8353(5) 0.9584(4) 0.4373(3) 0.107(2) Uani 0.5 1 d . . P B 1
Cl4 Cl 0.9313(5) 0.8343(5) 0.4786(3) 0.125(3) Uani 0.5 1 d . . P B 1
C1 C 0.8772(18) 0.8792(13) 0.4218(9) 0.088(7) Uani 0.5 1 d . . P B 1
H1A H 0.929542 0.883605 0.398891 0.105 Uiso 0.5 1 calc R . P B 1
H1B H 0.818530 0.853984 0.403366 0.105 Uiso 0.5 1 calc R . P B 1
Cl1 Cl 0.8828(7) 0.7088(4) 0.6678(4) 0.0807(19) Uani 0.521(3) 1 d D . P C 2
Cl3 Cl 0.7568(5) 0.8257(3) 0.6462(3) 0.1034(19) Uani 0.521(3) 1 d D . P C 2
C9 C 0.6920(18) 0.829(2) 0.4900(13) 0.085(3) Uani 0.323(3) 1 d D U P D 1
H9A H 0.704886 0.877314 0.494428 0.103 Uiso 0.323(3) 1 calc R . P D 1
H9B H 0.742104 0.810109 0.469794 0.103 Uiso 0.323(3) 1 calc R . P D 1
C18 C 0.7681(19) 0.7471(12) 0.6794(14) 0.115(11) Uani 0.521(3) 1 d D . P C 2
H18A H 0.769871 0.754173 0.716458 0.138 Uiso 0.521(3) 1 calc R . P C 2
H18B H 0.708436 0.718660 0.666841 0.138 Uiso 0.521(3) 1 calc R . P C 2
C4 C 0.779(2) 0.7724(19) 0.4558(17) 0.086(4) Uani 0.271(3) 1 d D U P E 2
H4A H 0.732040 0.765063 0.481184 0.103 Uiso 0.271(3) 1 calc R . P E 2
H4B H 0.772934 0.733419 0.432954 0.103 Uiso 0.271(3) 1 calc R . P E 2
C2 C 0.888(3) 0.776(2) 0.4839(17) 0.092(8) Uani 0.271(3) 1 d D U P E 2
H2A H 0.936320 0.773120 0.459307 0.138 Uiso 0.271(3) 1 calc GR . P E 2
H2B H 0.900158 0.738387 0.507796 0.138 Uiso 0.271(3) 1 calc GR . P E 2
H2C H 0.898229 0.817308 0.502861 0.138 Uiso 0.271(3) 1 calc GR . P E 2
C11 C 0.7409(19) 0.8342(18) 0.4236(14) 0.080(4) Uani 0.271(3) 1 d D U P E 2
H11A H 0.740491 0.872040 0.447192 0.096 Uiso 0.271(3) 1 calc R . P E 2
H11B H 0.792199 0.844158 0.401005 0.096 Uiso 0.271(3) 1 calc R . P E 2
Cl Cl 0.0006(16) 0.6525(11) 0.5553(10) 0.0755(9) Uani 0.119(4) 1 d D . P A 2
Cl0C Cl 0.119(3) 0.538(2) 0.5677(11) 0.144(2) Uani 0.119(4) 1 d D . P A 2
C3 C 0.041(6) 0.585(3) 0.5193(18) 0.072(3) Uani 0.119(4) 1 d D . P A 2
H3A H 0.081342 0.601341 0.493119 0.086 Uiso 0.119(4) 1 calc R . P A 2
H3B H -0.018236 0.559377 0.502571 0.086 Uiso 0.119(4) 1 calc R . P A 2
Cl5 Cl 0.7874(12) 0.8187(7) 0.6876(7) 0.1034(19) Uani 0.250(3) 1 d D . P F 1
Cl6 Cl 0.8609(10) 0.6810(9) 0.6848(5) 0.0807(19) Uani 0.250(3) 1 d D . P F 1
Cl8 Cl 0.8679(14) 0.7357(10) 0.6728(8) 0.0807(19) Uani 0.230(3) 1 d D . P G 4
Cl7 Cl 0.7294(12) 0.8079(7) 0.5952(7) 0.1034(19) Uani 0.230(3) 1 d D . P G 4
C5 C 0.738(2) 0.754(4) 0.650(2) 0.115(11) Uani 0.230(3) 1 d D . P G 4
H5A H 0.705895 0.776227 0.676852 0.138 Uiso 0.230(3) 1 calc R . P G 4
H5B H 0.699463 0.712937 0.640057 0.138 Uiso 0.230(3) 1 calc R . P G 4
C31 C 0.761(4) 0.7373(15) 0.663(3) 0.115(11) Uani 0.250(3) 1 d D . P F 1
H31A H 0.696164 0.721270 0.672824 0.138 Uiso 0.250(3) 1 calc R . P F 1
H31B H 0.751825 0.739096 0.624977 0.138 Uiso 0.250(3) 1 calc R . P F 1
C6 C 0.6882(15) 0.8399(14) 0.4908(13) 0.086(4) Uani 0.406(3) 1 d D U P D 3
H6A H 0.684560 0.848859 0.527177 0.103 Uiso 0.406(3) 1 calc R . P D 3
H6B H 0.701464 0.882672 0.474779 0.103 Uiso 0.406(3) 1 calc R . P D 3
C32 C 0.696(3) 0.7940(17) 0.5416(12) 0.088(4) Uani 0.323(3) 1 d D U P D 1
H32A H 0.767386 0.790045 0.558898 0.105 Uiso 0.323(3) 1 calc R . P D 1
H32B H 0.665974 0.749013 0.536592 0.105 Uiso 0.323(3) 1 calc R . P D 1
C35 C 0.769(2) 0.7348(14) 0.5221(12) 0.100(6) Uani 0.406(3) 1 d D U P D 3
H35A H 0.724529 0.701888 0.502815 0.150 Uiso 0.406(3) 1 calc GR . P D 3
H35B H 0.738173 0.749763 0.551424 0.150 Uiso 0.406(3) 1 calc GR . P D 3
H35C H 0.836344 0.714937 0.534140 0.150 Uiso 0.406(3) 1 calc GR . P D 3
C34 C 0.7826(19) 0.7933(14) 0.4880(11) 0.088(3) Uani 0.406(3) 1 d D U P D 3
H34A H 0.783537 0.778455 0.452551 0.106 Uiso 0.406(3) 1 calc R . P D 3
H34B H 0.847620 0.816693 0.500267 0.106 Uiso 0.406(3) 1 calc R . P D 3
C33 C 0.632(3) 0.836(2) 0.5737(14) 0.113(10) Uani 0.323(3) 1 d D U P D 1
H33A H 0.625949 0.881317 0.559920 0.169 Uiso 0.323(3) 1 calc GR . P D 1
H33B H 0.666935 0.837585 0.609097 0.169 Uiso 0.323(3) 1 calc GR . P D 1
H33C H 0.563945 0.816838 0.572512 0.169 Uiso 0.323(3) 1 calc GR . P D 1
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'
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
P03 Os01 Cl02 82.37(6) . . ?
P04 Os01 Cl02 87.98(6) . . ?
P04 Os01 P03 167.88(6) . . ?
N00D Os01 Cl02 100.32(18) . . ?
N00D Os01 P03 90.99(18) . . ?
N00D Os01 P04 97.96(18) . . ?
N00D Os01 C00F 157.3(3) . . ?
C00F Os01 Cl02 102.3(2) . . ?
C00F Os01 P03 90.7(2) . . ?
C00F Os01 P04 84.2(2) . . ?
C00Q Os01 Cl02 175.2(2) . . ?
C00Q Os01 P03 92.9(2) . . ?
C00Q Os01 P04 96.8(2) . . ?
C00Q Os01 N00D 79.0(3) . . ?
C00Q Os01 C00F 78.3(3) . . ?
C00R P03 Os01 119.1(2) . . ?
C00R P03 C01A 102.4(4) . . ?
C00T P03 Os01 114.0(3) . . ?
C00T P03 C00R 101.5(4) . . ?
C00T P03 C01A 103.4(4) . . ?
C01A P03 Os01 114.3(3) . . ?
C00N P04 Os01 118.6(3) . . ?
C00S P04 Os01 121.0(3) . . ?
C00S P04 C00N 98.0(4) . . ?
C010 P04 Os01 109.3(2) . . ?
C010 P04 C00N 103.5(4) . . ?
C010 P04 C00S 104.1(4) . . ?
C00I P005 C01E 113.0(4) . . ?
C00I P005 C01K 108.8(4) . . ?
C00I P005 C01Q 112.0(4) . . ?
C01K P005 C01E 109.2(4) . . ?
C01Q P005 C01E 106.7(4) . . ?
C01Q P005 C01K 106.9(4) . . ?
C00L O00C H00C 109.5 . . ?
N00E N00D Os01 111.6(5) . . ?
N00E N00D C00U 112.8(6) . . ?
C00U N00D Os01 130.2(5) . . ?
N00D N00E C00O 116.3(6) . . ?
N00D N00E C025 122.0(7) . . ?
C00O N00E C025 120.4(7) . . ?
Os01 C00F H00F 121.1 . . ?
C00I C00F Os01 117.9(6) . . ?
C00I C00F H00F 121.1 . . ?
C00Y C00G H00G 119.7 . . ?
C010 C00G H00G 119.7 . . ?
C010 C00G C00Y 120.6(8) . . ?
C025 O00H C11 108.7(18) . . ?
C00F C00I P005 124.0(6) . . ?
C00F C00I C00L 116.2(7) . . ?
C00L C00I P005 119.8(5) . . ?
C00T C00K H00K 119.5 . . ?
C01J C00K H00K 119.5 . . ?
C01J C00K C00T 121.0(7) . . ?
O00C C00L C00I 109.1(6) . . ?
O00C C00L H00L 109.0 . . ?
O00C C00L C00Q 115.4(6) . . ?
C00I C00L H00L 109.0 . . ?
C00Q C00L C00I 105.3(6) . . ?
C00Q C00L H00L 109.0 . . ?
C013 C00N P04 122.8(6) . . ?
C013 C00N C01I 118.8(8) . . ?
C01I C00N P04 118.3(7) . . ?
N00E C00O H00O 122.7 . . ?
C00Q C00O N00E 114.6(7) . . ?
C00Q C00O H00O 122.7 . . ?
C00L C00Q Os01 120.9(5) . . ?
C00O C00Q Os01 116.3(6) . . ?
C00O C00Q C00L 122.8(7) . . ?
C012 C00R P03 119.3(6) . . ?
C012 C00R C01C 118.6(7) . . ?
C01C C00R P03 121.9(6) . . ?
C014 C00S P04 122.9(7) . . ?
C01H C00S P04 117.6(6) . . ?
C01H C00S C014 119.3(8) . . ?
C00K C00T P03 119.9(6) . . ?
C00K C00T C01F 117.7(7) . . ?
C01F C00T P03 122.3(6) . . ?
C015 C00U N00D 116.8(7) . . ?
C019 C00U N00D 122.1(7) . . ?
C019 C00U C015 121.1(8) . . ?
C00X C00V H00V 119.6 . . ?
C00X C00V C010 120.9(8) . . ?
C010 C00V H00V 119.6 . . ?
C015 C00W H00W 119.4 . . ?
C015 C00W C023 121.2(9) . . ?
C023 C00W H00W 119.4 . . ?
C00V C00X H00X 120.0 . . ?
C011 C00X C00V 120.0(8) . . ?
C011 C00X H00X 120.0 . . ?
C00G C00Y H00Y 120.1 . . ?
C011 C00Y C00G 119.9(9) . . ?
C011 C00Y H00Y 120.1 . . ?
C01E C00Z H00Z 120.1 . . ?
C01G C00Z H00Z 120.1 . . ?
C01G C00Z C01E 119.7(8) . . ?
C00G C010 P04 122.2(6) . . ?
C00G C010 C00V 118.6(8) . . ?
C00V C010 P04 118.9(6) . . ?
C00X C011 C00Y 120.1(8) . . ?
C00X C011 H011 119.9 . . ?
C00Y C011 H011 119.9 . . ?
C00R C012 H012 119.4 . . ?
C00R C012 C01T 121.1(8) . . ?
C01T C012 H012 119.4 . . ?
C00N C013 H013 119.6 . . ?
C00N C013 C022 120.7(9) . . ?
C022 C013 H013 119.6 . . ?
C00S C014 H014 120.5 . . ?
C00S C014 C02B 118.9(10) . . ?
C02B C014 H014 120.5 . . ?
C00U C015 H015 120.8 . . ?
C00W C015 C00U 118.5(8) . . ?
C00W C015 H015 120.8 . . ?
C01D C016 H016 120.3 . . ?
C01D C016 C01M 119.4(9) . . ?
C01M C016 H016 120.3 . . ?
C01K C018 H018 119.7 . . ?
C01Z C018 H018 119.7 . . ?
C01Z C018 C01K 120.6(9) . . ?
C00U C019 H019 120.4 . . ?
C01V C019 C00U 119.1(9) . . ?
C01V C019 H019 120.4 . . ?
C01L C01A P03 122.1(7) . . ?
C01L C01A C01M 118.9(8) . . ?
C01M C01A P03 119.0(6) . . ?
C01J C01B H01B 119.9 . . ?
C01J C01B C01O 120.3(8) . . ?
C01O C01B H01B 119.9 . . ?
C00R C01C H01C 119.7 . . ?
C01W C01C C00R 120.6(9) . . ?
C01W C01C H01C 119.7 . . ?
C016 C01D H01D 120.0 . . ?
C016 C01D C01R 120.0(8) . . ?
C01R C01D H01D 120.0 . . ?
C00Z C01E P005 118.8(6) . . ?
C028 C01E P005 122.3(7) . . ?
C028 C01E C00Z 119.0(8) . . ?
C00T C01F H01F 119.6 . . ?
C01O C01F C00T 120.8(8) . . ?
C01O C01F H01F 119.6 . . ?
C00Z C01G H01G 119.9 . . ?
C01S C01G C00Z 120.2(8) . . ?
C01S C01G H01G 119.9 . . ?
C00S C01H H01H 119.7 . . ?
C00S C01H C029 120.6(9) . . ?
C029 C01H H01H 119.7 . . ?
C00N C01I H01I 119.4 . . ?
C02C C01I C00N 121.1(10) . . ?
C02C C01I H01I 119.4 . . ?
C00K C01J H01J 119.7 . . ?
C01B C01J C00K 120.5(8) . . ?
C01B C01J H01J 119.7 . . ?
C018 C01K P005 120.2(6) . . ?
C018 C01K C01P 119.3(8) . . ?
C01P C01K P005 120.5(7) . . ?
C01A C01L H01L 119.6 . . ?
C01R C01L C01A 120.9(9) . . ?
C01R C01L H01L 119.6 . . ?
C016 C01M C01A 120.6(8) . . ?
C016 C01M H01M 119.7 . . ?
C01A C01M H01M 119.7 . . ?
Cl07 C01N H01A 109.4 . . ?
Cl07 C01N H01E 109.4 . . ?
Cl08 C01N Cl07 111.0(5) . . ?
Cl08 C01N H01A 109.4 . . ?
Cl08 C01N H01E 109.4 . . ?
H01A C01N H01E 108.0 . . ?
C01B C01O H01O 120.2 . . ?
C01F C01O C01B 119.6(8) . . ?
C01F C01O H01O 120.2 . . ?
C01K C01P H01P 120.4 . . ?
C021 C01P C01K 119.2(9) . . ?
C021 C01P H01P 120.4 . . ?
C01Y C01Q P005 121.0(7) . . ?
C026 C01Q P005 119.1(7) . . ?
C026 C01Q C01Y 119.8(8) . . ?
C01D C01R H01R 119.9 . . ?
C01L C01R C01D 120.2(8) . . ?
C01L C01R H01R 119.9 . . ?
C01G C01S H01S 119.9 . . ?
C01G C01S C02A 120.2(9) . . ?
C02A C01S H01S 119.9 . . ?
C012 C01T H01T 120.2 . . ?
C01U C01T C012 119.5(8) . . ?
C01U C01T H01T 120.2 . . ?
C01T C01U H01U 120.0 . . ?
C01T C01U C01W 120.1(8) . . ?
C01W C01U H01U 120.0 . . ?
C019 C01V H01V 119.5 . . ?
C019 C01V C023 121.0(9) . . ?
C023 C01V H01V 119.5 . . ?
C01C C01W H01W 120.0 . . ?
C01U C01W C01C 120.0(9) . . ?
C01U C01W H01W 120.0 . . ?
C01Z C01X H01X 120.0 . . ?
C021 C01X H01X 120.0 . . ?
C021 C01X C01Z 120.0(9) . . ?
C01Q C01Y H01Y 120.1 . . ?
C01Q C01Y C02F 119.8(9) . . ?
C02F C01Y H01Y 120.1 . . ?
C018 C01Z C01X 119.4(9) . . ?
C018 C01Z H01Z 120.3 . . ?
C01X C01Z H01Z 120.3 . . ?
C024 C020 H020 120.1 . . ?
C024 C020 C026 119.8(10) . . ?
C026 C020 H020 120.1 . . ?
C01P C021 H021 119.3 . . ?
C01X C021 C01P 121.5(9) . . ?
C01X C021 H021 119.3 . . ?
C013 C022 H022 119.9 . . ?
C027 C022 C013 120.3(10) . . ?
C027 C022 H022 119.9 . . ?
C00W C023 H023 120.4 . . ?
C01V C023 C00W 119.1(9) . . ?
C01V C023 H023 120.4 . . ?
C020 C024 H024 120.1 . . ?
C020 C024 C02F 119.8(9) . . ?
C02F C024 H024 120.1 . . ?
O00H C025 N00E 119.5(9) . . ?
O00H C025 O36 126.1(9) . . ?
O36 C025 N00E 114.2(8) . . ?
C01Q C026 C020 120.4(10) . . ?
C01Q C026 H026 119.8 . . ?
C020 C026 H026 119.8 . . ?
C022 C027 H027 120.5 . . ?
C022 C027 C02C 119.1(9) . . ?
C02C C027 H027 120.5 . . ?
C01E C028 H028 119.3 . . ?
C01E C028 C02A 121.4(9) . . ?
C02A C028 H028 119.3 . . ?
C01H C029 H029 119.8 . . ?
C02E C029 C01H 120.5(12) . . ?
C02E C029 H029 119.8 . . ?
C01S C02A H02A 120.3 . . ?
C028 C02A C01S 119.4(10) . . ?
C028 C02A H02A 120.3 . . ?
C014 C02B H02B 119.2 . . ?
C02E C02B C014 121.5(10) . . ?
C02E C02B H02B 119.2 . . ?
C01I C02C C027 119.9(10) . . ?
C01I C02C H02C 120.1 . . ?
C027 C02C H02C 120.1 . . ?
Cl09 C02D H02D 108.5 . . ?
Cl09 C02D H02G 108.5 . . ?
Cl0B C02D Cl09 114.9(7) . . ?
Cl0B C02D H02D 108.5 . . ?
Cl0B C02D H02G 108.5 . . ?
H02D C02D H02G 107.5 . . ?
C029 C02E H02E 120.4 . . ?
C02B C02E C029 119.1(10) . . ?
C02B C02E H02E 120.4 . . ?
C01Y C02F H02F 119.7 . . ?
C024 C02F C01Y 120.5(10) . . ?
C024 C02F H02F 119.7 . . ?
C025 O36 C9 114.3(16) . . ?
C025 O36 C6 114.7(17) . . ?
Cl2 C1 Cl4 111.0(13) . . ?
Cl2 C1 H1A 109.4 . . ?
Cl2 C1 H1B 109.4 . . ?
Cl4 C1 H1A 109.4 . . ?
Cl4 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O36 C9 H9A 111.6 . . ?
O36 C9 H9B 111.6 . . ?
O36 C9 C32 101(2) . . ?
H9A C9 H9B 109.4 . . ?
C32 C9 H9A 111.6 . . ?
C32 C9 H9B 111.6 . . ?
Cl1 C18 Cl3 108.0(14) . . ?
Cl1 C18 H18A 110.1 . . ?
Cl1 C18 H18B 110.1 . . ?
Cl3 C18 H18A 110.1 . . ?
Cl3 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C2 C4 H4A 108.3 . . ?
C2 C4 H4B 108.3 . . ?
C2 C4 C11 116(2) . . ?
C11 C4 H4A 108.3 . . ?
C11 C4 H4B 108.3 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O00H C11 C4 118(2) . . ?
O00H C11 H11A 107.8 . . ?
O00H C11 H11B 107.8 . . ?
C4 C11 H11A 107.8 . . ?
C4 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
Cl C3 Cl0C 102(3) . . ?
Cl C3 H3A 111.3 . . ?
Cl C3 H3B 111.4 . . ?
Cl0C C3 H3A 111.3 . . ?
Cl0C C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
Cl8 C5 Cl7 110.1(18) . . ?
Cl8 C5 H5A 109.6 . . ?
Cl8 C5 H5B 109.6 . . ?
Cl7 C5 H5A 109.6 . . ?
Cl7 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
Cl5 C31 H31A 109.2 . . ?
Cl5 C31 H31B 109.2 . . ?
Cl6 C31 Cl5 112.1(19) . . ?
Cl6 C31 H31A 109.2 . . ?
Cl6 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O36 C6 H6A 108.1 . . ?
O36 C6 H6B 108.1 . . ?
O36 C6 C34 117(2) . . ?
H6A C6 H6B 107.3 . . ?
C34 C6 H6A 108.1 . . ?
C34 C6 H6B 108.1 . . ?
C9 C32 H32A 110.4 . . ?
C9 C32 H32B 110.4 . . ?
C9 C32 C33 107(2) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C6 C34 H34A 110.5 . . ?
C6 C34 H34B 110.5 . . ?
C35 C34 C6 106(2) . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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
Os01 Cl02 2.5058(17) . ?
Os01 P03 2.4465(19) . ?
Os01 P04 2.3763(19) . ?
Os01 N00D 2.066(7) . ?
Os01 C00F 2.067(8) . ?
Os01 C00Q 1.960(7) . ?
P03 C00R 1.839(8) . ?
P03 C00T 1.826(8) . ?
P03 C01A 1.844(8) . ?
P04 C00N 1.845(8) . ?
P04 C00S 1.834(9) . ?
P04 C010 1.829(8) . ?
P005 C00I 1.767(8) . ?
P005 C01E 1.811(8) . ?
P005 C01K 1.807(8) . ?
P005 C01Q 1.803(8) . ?
Cl07 C01N 1.768(8) . ?
Cl08 C01N 1.757(10) . ?
Cl09 C02D 1.749(11) . ?
Cl0B C02D 1.711(10) . ?
O00C H00C 0.8400 . ?
O00C C00L 1.433(8) . ?
N00D N00E 1.370(8) . ?
N00D C00U 1.428(10) . ?
N00E C00O 1.388(10) . ?
N00E C025 1.416(11) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.349(11) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.396(11) . ?
C00G C010 1.371(11) . ?
O00H C025 1.212(11) . ?
O00H C11 1.480(18) . ?
C00I C00L 1.528(10) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.397(10) . ?
C00K C01J 1.369(11) . ?
C00L H00L 1.0000 . ?
C00L C00Q 1.509(11) . ?
C00N C013 1.366(12) . ?
C00N C01I 1.391(11) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.362(10) . ?
C00R C012 1.387(11) . ?
C00R C01C 1.389(11) . ?
C00S C014 1.398(12) . ?
C00S C01H 1.368(13) . ?
C00T C01F 1.401(10) . ?
C00U C015 1.407(11) . ?
C00U C019 1.388(11) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.377(12) . ?
C00V C010 1.397(11) . ?
C00W H00W 0.9500 . ?
C00W C015 1.367(12) . ?
C00W C023 1.400(13) . ?
C00X H00X 0.9500 . ?
C00X C011 1.371(12) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.376(12) . ?
C00Z H00Z 0.9500 . ?
C00Z C01E 1.410(11) . ?
C00Z C01G 1.386(11) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C01T 1.390(11) . ?
C013 H013 0.9500 . ?
C013 C022 1.387(12) . ?
C014 H014 0.9500 . ?
C014 C02B 1.399(13) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01D 1.381(12) . ?
C016 C01M 1.388(12) . ?
C018 H018 0.9500 . ?
C018 C01K 1.387(12) . ?
C018 C01Z 1.383(12) . ?
C019 H019 0.9500 . ?
C019 C01V 1.376(13) . ?
C01A C01L 1.382(11) . ?
C01A C01M 1.397(12) . ?
C01B H01B 0.9500 . ?
C01B C01J 1.355(12) . ?
C01B C01O 1.394(12) . ?
C01C H01C 0.9500 . ?
C01C C01W 1.387(12) . ?
C01D H01D 0.9500 . ?
C01D C01R 1.391(13) . ?
C01E C028 1.371(12) . ?
C01F H01F 0.9500 . ?
C01F C01O 1.372(11) . ?
C01G H01G 0.9500 . ?
C01G C01S 1.380(13) . ?
C01H H01H 0.9500 . ?
C01H C029 1.392(14) . ?
C01I H01I 0.9500 . ?
C01I C02C 1.373(13) . ?
C01J H01J 0.9500 . ?
C01K C01P 1.399(11) . ?
C01L H01L 0.9500 . ?
C01L C01R 1.370(12) . ?
C01M H01M 0.9500 . ?
C01N H01A 0.9900 . ?
C01N H01E 0.9900 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C021 1.387(12) . ?
C01Q C01Y 1.381(12) . ?
C01Q C026 1.373(12) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C02A 1.389(14) . ?
C01T H01T 0.9500 . ?
C01T C01U 1.381(12) . ?
C01U H01U 0.9500 . ?
C01U C01W 1.386(13) . ?
C01V H01V 0.9500 . ?
C01V C023 1.384(14) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.399(14) . ?
C01X C021 1.351(14) . ?
C01Y H01Y 0.9500 . ?
C01Y C02F 1.383(13) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C024 1.374(15) . ?
C020 C026 1.391(13) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C027 1.386(15) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C024 C02F 1.378(15) . ?
C025 O36 1.283(12) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02C 1.388(16) . ?
C028 H028 0.9500 . ?
C028 C02A 1.382(13) . ?
C029 H029 0.9500 . ?
C029 C02E 1.376(16) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02E 1.359(16) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9900 . ?
C02D H02G 0.9900 . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
O36 C9 1.420(19) . ?
O36 C6 1.438(17) . ?
Cl2 C1 1.76(2) . ?
Cl4 C1 1.81(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cl1 C18 1.768(19) . ?
Cl3 C18 1.812(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C32 1.54(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C2 1.521(19) . ?
C4 C11 1.552(19) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
Cl C3 1.79(2) . ?
Cl0C C3 1.80(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Cl5 C31 1.79(2) . ?
Cl6 C31 1.77(2) . ?
Cl8 C5 1.77(2) . ?
Cl7 C5 1.80(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C34 1.571(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.539(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.514(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
Os01 P03 C00R C012 -55.0(7) . . . . ?
Os01 P03 C00R C01C 130.3(6) . . . . ?
Os01 P03 C00T C00K -37.3(7) . . . . ?
Os01 P03 C00T C01F 144.3(6) . . . . ?
Os01 P03 C01A C01L 124.3(6) . . . . ?
Os01 P03 C01A C01M -56.6(7) . . . . ?
Os01 P04 C00N C013 9.9(9) . . . . ?
Os01 P04 C00N C01I -172.6(6) . . . . ?
Os01 P04 C00S C014 126.4(6) . . . . ?
Os01 P04 C00S C01H -59.3(8) . . . . ?
Os01 P04 C010 C00G 104.8(6) . . . . ?
Os01 P04 C010 C00V -68.6(6) . . . . ?
Os01 N00D N00E C00O 10.1(8) . . . . ?
Os01 N00D N00E C025 -156.8(6) . . . . ?
Os01 N00D C00U C015 61.4(9) . . . . ?
Os01 N00D C00U C019 -116.2(7) . . . . ?
Os01 C00F C00I P005 176.9(4) . . . . ?
Os01 C00F C00I C00L -2.8(9) . . . . ?
P03 C00R C012 C01T -174.2(6) . . . . ?
P03 C00R C01C C01W 174.0(7) . . . . ?
P03 C00T C01F C01O 178.8(6) . . . . ?
P03 C01A C01L C01R 179.4(6) . . . . ?
P03 C01A C01M C016 -179.0(6) . . . . ?
P04 C00N C013 C022 177.6(7) . . . . ?
P04 C00N C01I C02C -179.8(8) . . . . ?
P04 C00S C014 C02B 174.2(7) . . . . ?
P04 C00S C01H C029 -174.0(9) . . . . ?
P005 C00I C00L O00C -45.6(8) . . . . ?
P005 C00I C00L C00Q -170.0(5) . . . . ?
P005 C01E C028 C02A 179.4(9) . . . . ?
P005 C01K C01P C021 178.5(7) . . . . ?
P005 C01Q C01Y C02F -175.5(7) . . . . ?
P005 C01Q C026 C020 175.5(7) . . . . ?
O00C C00L C00Q Os01 -134.1(5) . . . . ?
O00C C00L C00Q C00O 43.4(10) . . . . ?
N00D N00E C00O C00Q 0.5(10) . . . . ?
N00D N00E C025 O00H -163.4(8) . . . . ?
N00D N00E C025 O36 21.0(12) . . . . ?
N00D C00U C015 C00W -179.5(7) . . . . ?
N00D C00U C019 C01V 178.2(8) . . . . ?
N00E N00D C00U C015 -147.5(7) . . . . ?
N00E N00D C00U C019 34.9(10) . . . . ?
N00E C00O C00Q Os01 -11.8(9) . . . . ?
N00E C00O C00Q C00L 170.6(6) . . . . ?
N00E C025 O36 C9 172(2) . . . . ?
N00E C025 O36 C6 -178.1(14) . . . . ?
C00F C00I C00L O00C 134.1(7) . . . . ?
C00F C00I C00L C00Q 9.8(9) . . . . ?
C00G C00Y C011 C00X -0.3(12) . . . . ?
O00H C025 O36 C9 -3(3) . . . . ?
O00H C025 O36 C6 6.5(19) . . . . ?
C00I P005 C01E C00Z 59.6(8) . . . . ?
C00I P005 C01E C028 -120.9(8) . . . . ?
C00I P005 C01K C018 63.3(8) . . . . ?
C00I P005 C01K C01P -115.4(7) . . . . ?
C00I P005 C01Q C01Y -144.1(7) . . . . ?
C00I P005 C01Q C026 40.5(8) . . . . ?
C00I C00L C00Q Os01 -13.8(8) . . . . ?
C00I C00L C00Q C00O 163.7(7) . . . . ?
C00K C00T C01F C01O 0.3(12) . . . . ?
C00N P04 C00S C014 -103.1(7) . . . . ?
C00N P04 C00S C01H 71.2(8) . . . . ?
C00N P04 C010 C00G -22.5(7) . . . . ?
C00N P04 C010 C00V 164.1(6) . . . . ?
C00N C013 C022 C027 2.4(15) . . . . ?
C00N C01I C02C C027 1.6(16) . . . . ?
C00O N00E C025 O00H 30.3(13) . . . . ?
C00O N00E C025 O36 -145.4(8) . . . . ?
C00R P03 C00T C00K -166.7(6) . . . . ?
C00R P03 C00T C01F 14.8(7) . . . . ?
C00R P03 C01A C01L -105.4(7) . . . . ?
C00R P03 C01A C01M 73.6(7) . . . . ?
C00R C012 C01T C01U -0.9(12) . . . . ?
C00R C01C C01W C01U 1.0(14) . . . . ?
C00S P04 C00N C013 -122.1(8) . . . . ?
C00S P04 C00N C01I 55.3(8) . . . . ?
C00S P04 C010 C00G -124.6(7) . . . . ?
C00S P04 C010 C00V 62.1(7) . . . . ?
C00S C014 C02B C02E 0.5(15) . . . . ?
C00S C01H C029 C02E -1.4(18) . . . . ?
C00T P03 C00R C012 71.2(7) . . . . ?
C00T P03 C00R C01C -103.6(7) . . . . ?
C00T P03 C01A C01L -0.1(7) . . . . ?
C00T P03 C01A C01M 178.9(6) . . . . ?
C00T C00K C01J C01B 0.6(13) . . . . ?
C00T C01F C01O C01B 0.3(13) . . . . ?
C00U N00D N00E C00O -146.6(7) . . . . ?
C00U N00D N00E C025 46.6(10) . . . . ?
C00U C019 C01V C023 0.9(14) . . . . ?
C00V C00X C011 C00Y 0.3(12) . . . . ?
C00X C00V C010 P04 174.2(6) . . . . ?
C00X C00V C010 C00G 0.5(11) . . . . ?
C00Y C00G C010 P04 -173.9(6) . . . . ?
C00Y C00G C010 C00V -0.5(11) . . . . ?
C00Z C01E C028 C02A -1.2(15) . . . . ?
C00Z C01G C01S C02A 0.4(14) . . . . ?
C010 P04 C00N C013 131.2(8) . . . . ?
C010 P04 C00N C01I -51.3(8) . . . . ?
C010 P04 C00S C014 3.1(8) . . . . ?
C010 P04 C00S C01H 177.4(7) . . . . ?
C010 C00G C00Y C011 0.4(11) . . . . ?
C010 C00V C00X C011 -0.4(12) . . . . ?
C012 C00R C01C C01W -0.8(12) . . . . ?
C012 C01T C01U C01W 1.1(13) . . . . ?
C013 C00N C01I C02C -2.2(14) . . . . ?
C013 C022 C027 C02C -3.0(16) . . . . ?
C014 C00S C01H C029 0.6(15) . . . . ?
C014 C02B C02E C029 -1.3(18) . . . . ?
C015 C00U C019 C01V 0.7(12) . . . . ?
C015 C00W C023 C01V 0.1(15) . . . . ?
C016 C01D C01R C01L -1.1(12) . . . . ?
C018 C01K C01P C021 -0.2(13) . . . . ?
C019 C00U C015 C00W -1.8(12) . . . . ?
C019 C01V C023 C00W -1.3(15) . . . . ?
C01A P03 C00R C012 177.8(6) . . . . ?
C01A P03 C00R C01C 3.0(8) . . . . ?
C01A P03 C00T C00K 87.4(7) . . . . ?
C01A P03 C00T C01F -91.1(7) . . . . ?
C01A C01L C01R C01D 0.1(12) . . . . ?
C01C C00R C012 C01T 0.8(12) . . . . ?
C01D C016 C01M C01A -1.1(12) . . . . ?
C01E P005 C00I C00F 129.9(7) . . . . ?
C01E P005 C00I C00L -50.4(7) . . . . ?
C01E P005 C01K C018 -60.5(8) . . . . ?
C01E P005 C01K C01P 120.8(7) . . . . ?
C01E P005 C01Q C01Y -19.9(8) . . . . ?
C01E P005 C01Q C026 164.7(7) . . . . ?
C01E C00Z C01G C01S 1.8(12) . . . . ?
C01E C028 C02A C01S 3.3(17) . . . . ?
C01G C00Z C01E P005 178.1(6) . . . . ?
C01G C00Z C01E C028 -1.4(13) . . . . ?
C01G C01S C02A C028 -2.9(17) . . . . ?
C01H C00S C014 C02B -0.1(13) . . . . ?
C01H C029 C02E C02B 1.8(19) . . . . ?
C01I C00N C013 C022 0.2(14) . . . . ?
C01J C00K C00T P03 -179.2(6) . . . . ?
C01J C00K C00T C01F -0.7(12) . . . . ?
C01J C01B C01O C01F -0.4(14) . . . . ?
C01K P005 C00I C00F 8.5(8) . . . . ?
C01K P005 C00I C00L -171.9(6) . . . . ?
C01K P005 C01E C00Z -179.1(6) . . . . ?
C01K P005 C01E C028 0.3(9) . . . . ?
C01K P005 C01Q C01Y 96.7(8) . . . . ?
C01K P005 C01Q C026 -78.6(8) . . . . ?
C01K C018 C01Z C01X 0.9(14) . . . . ?
C01K C01P C021 C01X 0.9(14) . . . . ?
C01L C01A C01M C016 0.1(12) . . . . ?
C01M C016 C01D C01R 1.6(12) . . . . ?
C01M C01A C01L C01R 0.4(12) . . . . ?
C01O C01B C01J C00K -0.1(14) . . . . ?
C01Q P005 C00I C00F -109.6(7) . . . . ?
C01Q P005 C00I C00L 70.1(7) . . . . ?
C01Q P005 C01E C00Z -64.0(7) . . . . ?
C01Q P005 C01E C028 115.5(8) . . . . ?
C01Q P005 C01K C018 -175.5(7) . . . . ?
C01Q P005 C01K C01P 5.8(8) . . . . ?
C01Q C01Y C02F C024 0.2(15) . . . . ?
C01T C01U C01W C01C -1.1(14) . . . . ?
C01Y C01Q C026 C020 0.1(14) . . . . ?
C01Z C018 C01K P005 -179.4(7) . . . . ?
C01Z C018 C01K C01P -0.7(13) . . . . ?
C01Z C01X C021 C01P -0.8(15) . . . . ?
C020 C024 C02F C01Y -0.1(16) . . . . ?
C021 C01X C01Z C018 -0.1(15) . . . . ?
C022 C027 C02C C01I 1.0(17) . . . . ?
C023 C00W C015 C00U 1.4(13) . . . . ?
C024 C020 C026 C01Q 0.0(15) . . . . ?
C025 N00E C00O C00Q 167.6(7) . . . . ?
C025 O00H C11 C4 56(4) . . . . ?
C025 O36 C9 C32 -155.0(19) . . . . ?
C025 O36 C6 C34 -74(3) . . . . ?
C026 C01Q C01Y C02F -0.2(14) . . . . ?
C026 C020 C024 C02F 0.0(16) . . . . ?
O36 C9 C32 C33 -73(4) . . . . ?
O36 C6 C34 C35 -69(3) . . . . ?
C2 C4 C11 O00H 174(4) . . . . ?
C11 O00H C025 N00E -164.8(18) . . . . ?
C11 O00H C025 O36 10(2) . . . . ?
