#------------------------------------------------------------------------------
#$Date: 2023-05-05 02:59:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283015 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131406.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_7131406
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         'C70 H63 Cl N2 O4 Os P3, Cl, 3(C H2 Cl2)'
_chemical_formula_sum            'C73 H69 Cl8 N2 O4 Os P3'
_chemical_formula_weight         1605.01
_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             2022-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.668(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8076(5)
_cell_length_b                   20.4760(8)
_cell_length_c                   26.9271(10)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      3.48
_cell_volume                     6998.4(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.636
_diffrn_reflns_theta_max         66.636
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.300
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0583 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.8734.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²+8.6901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11856
_reflns_number_total             12350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00029j2.cif
_cod_data_source_block           czw_mr_218_3_20221022_0m
_cod_depositor_comments
'Adding full bibliography for 7131403--7131410.cif.'
_cod_database_code               7131406
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.593
_shelx_estimated_absorpt_t_min   0.388
_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. Uiso/Uaniso restraints and constraints
Cl0C \\sim C02B \\sim Cl07: within 2A with sigma of 0.05 and sigma for terminal
atoms of 0.1 within 2A
Uanis(C02J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C00N(H00N)
3.b Secondary CH2 refined with riding coordinates:
 C01R(H01A,H01D), C02A(H02P,H02Q), C02B(H02N,H02O), C02H(H02I,H02J), C02J(H02R,
 H02S)
3.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00M(H00M), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C015(H015), C017(H017), C019(H019), C01B(H01B), C01C(H01C),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), 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),
 C025(H025), C026(H026), C027(H027), C029(H029), C02C(H02D), C02D(H02E),
 C02E(H02F), C02F(H02G), C02G(H02H)
3.d Idealised Me refined as rotating group:
 C028(H02A,H02B,H02C), C02I(H02K,H02L,H02M)
3.e Idealised tetrahedral OH refined as rotating group:
 O00D(H00D)
;
_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 0.28078(2) 0.72924(2) 0.39277(2) 0.00875(3) Uani 1 1 d . . . . .
Cl02 Cl 0.17552(4) 0.71856(2) 0.46512(2) 0.01411(9) Uani 1 1 d . . . . .
P03 P 0.37939(4) 0.63894(2) 0.43650(2) 0.01062(9) Uani 1 1 d . . . . .
P004 P 0.19140(4) 0.60199(2) 0.25002(2) 0.01147(9) Uani 1 1 d . . . . .
Cl05 Cl 0.55542(4) 0.75435(2) 0.22682(2) 0.02377(11) Uani 1 1 d . . . . .
P06 P 0.15165(4) 0.80454(2) 0.35587(2) 0.01132(9) Uani 1 1 d . . . . .
Cl07 Cl -0.03035(4) 0.59258(3) 0.48598(2) 0.02832(12) Uani 1 1 d . U . . .
Cl08 Cl 0.48877(5) 0.59153(3) 0.12554(2) 0.03821(14) Uani 1 1 d . . . . .
Cl09 Cl 0.63710(5) 0.52596(3) 0.20064(3) 0.04407(16) Uani 1 1 d . . . . .
Cl0A Cl 0.76120(6) 0.67431(4) 0.14122(3) 0.05031(17) Uani 1 1 d . . . . .
Cl0B Cl 0.87668(6) 0.79418(4) 0.17012(3) 0.05444(19) Uani 1 1 d . . . . .
Cl0C Cl 0.07580(7) 0.61084(5) 0.58802(3) 0.0628(3) Uani 1 1 d . U . . .
O00D O 0.41441(11) 0.66062(6) 0.27076(5) 0.0133(3) Uani 1 1 d . . . . .
H00D H 0.456517 0.684581 0.257714 0.020 Uiso 1 1 calc R U . . .
O00E O 0.64120(11) 0.84073(7) 0.39140(5) 0.0202(3) Uani 1 1 d . . . . .
O00F O 0.59394(12) 0.80695(7) 0.46504(5) 0.0206(3) Uani 1 1 d . . . . .
O00G O 0.31477(14) 1.02213(7) 0.52641(6) 0.0264(4) Uani 1 1 d . . . . .
N00H N 0.39265(13) 0.79673(8) 0.42232(6) 0.0123(3) Uani 1 1 d . . . . .
N00I N 0.47558(13) 0.79845(8) 0.39517(6) 0.0130(3) Uani 1 1 d . . . . .
C00J C 0.20292(15) 0.66494(9) 0.34117(7) 0.0117(4) Uani 1 1 d . . . . .
H00J H 0.142973 0.641038 0.348130 0.014 Uiso 1 1 calc R U . . .
C00K C 0.31517(17) 0.90342(10) 0.52112(7) 0.0181(4) Uani 1 1 d . . . . .
H00K H 0.284490 0.899081 0.551185 0.022 Uiso 1 1 calc R U . . .
C00L C 0.31363(16) 0.55930(9) 0.42672(7) 0.0133(4) Uani 1 1 d . . . . .
C00M C 0.20360(16) 0.55647(10) 0.42276(7) 0.0147(4) Uani 1 1 d . . . . .
H00M H 0.164440 0.595368 0.425677 0.018 Uiso 1 1 calc R U . . .
C00N C 0.33598(15) 0.70018(9) 0.28908(7) 0.0113(4) Uani 1 1 d . . . . .
H00N H 0.312947 0.734901 0.263867 0.014 Uiso 1 1 calc R U . . .
C00O C 0.24164(15) 0.65863(9) 0.29701(7) 0.0114(4) Uani 1 1 d . . . . .
C00P C 0.37061(15) 0.73207(9) 0.33953(7) 0.0112(4) Uani 1 1 d . . . . .
C00Q C -0.02054(17) 0.72240(10) 0.36867(8) 0.0183(4) Uani 1 1 d . . . . .
H00Q H 0.028782 0.695592 0.388780 0.022 Uiso 1 1 calc R U . . .
C00R C 0.12123(16) 0.79923(9) 0.25014(7) 0.0146(4) Uani 1 1 d . . . . .
H00R H 0.059886 0.774189 0.253027 0.018 Uiso 1 1 calc R U . . .
C00S C 0.13373(16) 0.88439(10) 0.38506(8) 0.0168(4) Uani 1 1 d . . . . .
C00T C 0.47533(17) 0.71018(10) 0.57747(8) 0.0183(4) Uani 1 1 d . . . . .
H00T H 0.510879 0.748078 0.591272 0.022 Uiso 1 1 calc R U . . .
C00U C 0.46554(16) 0.76388(9) 0.35096(7) 0.0124(4) Uani 1 1 d . . . . .
H00U H 0.519632 0.762103 0.330051 0.015 Uiso 1 1 calc R U . . .
C00V C 0.40200(15) 0.64718(9) 0.50491(7) 0.0134(4) Uani 1 1 d . . . . .
C00W C 0.25451(17) 0.66723(10) 0.16838(7) 0.0159(4) Uani 1 1 d . . . . .
H00W H 0.322528 0.667958 0.187407 0.019 Uiso 1 1 calc R U . . .
C00X C 0.51201(16) 0.61829(9) 0.42242(7) 0.0141(4) Uani 1 1 d . . . . .
C00Y C 0.44469(17) 0.66221(11) 0.60899(8) 0.0192(4) Uani 1 1 d . . . . .
H00Y H 0.458397 0.667414 0.644318 0.023 Uiso 1 1 calc R U . . .
C00Z C 0.15206(17) 0.80980(10) 0.20320(8) 0.0177(4) Uani 1 1 d . . . . .
H00Z H 0.111631 0.792023 0.174197 0.021 Uiso 1 1 calc R U . . .
C010 C 0.30052(17) 0.87218(10) 0.24103(8) 0.0182(4) Uani 1 1 d . . . . .
H010 H 0.361567 0.897399 0.237900 0.022 Uiso 1 1 calc R U . . .
C011 C 0.24136(17) 0.84611(10) 0.19854(8) 0.0188(4) Uani 1 1 d . . . . .
H011 H 0.262235 0.853212 0.166422 0.023 Uiso 1 1 calc R U . . .
C012 C 0.45410(16) 0.70288(10) 0.52566(7) 0.0157(4) Uani 1 1 d . . . . .
H012 H 0.475115 0.735913 0.504287 0.019 Uiso 1 1 calc R U . . .
C013 C 0.33891(17) 0.96501(10) 0.50400(8) 0.0190(4) Uani 1 1 d . . . . .
C014 C 0.06830(16) 0.56869(10) 0.26433(7) 0.0160(4) Uani 1 1 d . . . . .
C015 C 0.27041(16) 0.86137(9) 0.28790(8) 0.0153(4) Uani 1 1 d . . . . .
H015 H 0.311651 0.878703 0.316844 0.018 Uiso 1 1 calc R U . . .
C016 C 0.38233(15) 0.85420(9) 0.45054(7) 0.0130(4) Uani 1 1 d . . . . .
C017 C 0.13975(19) 0.69375(11) 0.09276(8) 0.0230(5) Uani 1 1 d . . . . .
H017 H 0.129148 0.713045 0.060398 0.028 Uiso 1 1 calc R U . . .
C018 C 0.17974(15) 0.82513(9) 0.29298(7) 0.0131(4) Uani 1 1 d . . . . .
C019 C 0.36977(17) 0.50150(10) 0.42318(7) 0.0166(4) Uani 1 1 d . . . . .
H019 H 0.444539 0.502477 0.426579 0.020 Uiso 1 1 calc R U . . .
C01A C 0.01352(16) 0.77838(10) 0.34634(7) 0.0160(4) Uani 1 1 d . . . . .
C01B C 0.23851(18) 0.69514(10) 0.12100(8) 0.0190(4) Uani 1 1 d . . . . .
H01B H 0.295671 0.715350 0.107819 0.023 Uiso 1 1 calc R U . . .
C01C C 0.14359(19) 0.94401(11) 0.36149(9) 0.0239(5) Uani 1 1 d . . . . .
H01C H 0.165920 0.945222 0.329244 0.029 Uiso 1 1 calc R U . . .
C01D C 0.57956(16) 0.81944(9) 0.41660(7) 0.0143(4) Uani 1 1 d . . . . .
C01E C 0.17008(16) 0.63798(9) 0.18805(7) 0.0144(4) Uani 1 1 d . . . . .
C01F C 0.40871(17) 0.91632(10) 0.43425(7) 0.0173(4) Uani 1 1 d . . . . .
H01F H 0.441542 0.920681 0.404803 0.021 Uiso 1 1 calc R U . . .
C01G C 0.31671(18) 0.44241(10) 0.41469(8) 0.0201(4) Uani 1 1 d . . . . .
H01G H 0.355480 0.403318 0.411924 0.024 Uiso 1 1 calc R U . . .
C01H C -0.12686(18) 0.70563(12) 0.36156(9) 0.0253(5) Uani 1 1 d . . . . .
H01H H -0.149862 0.667834 0.377451 0.030 Uiso 1 1 calc R U . . .
C01I C 0.38716(18) 0.97109(10) 0.46082(8) 0.0204(4) Uani 1 1 d . . . . .
H01I H 0.405251 1.013101 0.449667 0.024 Uiso 1 1 calc R U . . .
C01J C 0.27871(16) 0.53373(9) 0.24709(7) 0.0141(4) Uani 1 1 d . . . . .
C01K C 0.40083(18) 0.42205(10) 0.24536(9) 0.0239(5) Uani 1 1 d . . . . .
H01K H 0.442208 0.383617 0.244821 0.029 Uiso 1 1 calc R U . . .
C01L C 0.59427(16) 0.60384(10) 0.46039(8) 0.0176(4) Uani 1 1 d . . . . .
H01L H 0.584904 0.610447 0.494438 0.021 Uiso 1 1 calc R U . . .
C01M C -0.01805(18) 0.60965(11) 0.26685(8) 0.0230(5) Uani 1 1 d . . . . .
H01M H -0.011624 0.655355 0.262017 0.028 Uiso 1 1 calc R U . . .
C01N C 0.33629(16) 0.84858(10) 0.49433(7) 0.0160(4) Uani 1 1 d . . . . .
H01N H 0.319211 0.806584 0.505906 0.019 Uiso 1 1 calc R U . . .
C01O C 0.52802(17) 0.60865(10) 0.37279(8) 0.0184(4) Uani 1 1 d . . . . .
H01O H 0.473197 0.618540 0.346499 0.022 Uiso 1 1 calc R U . . .
C01P C 0.37268(16) 0.59900(10) 0.53680(7) 0.0153(4) Uani 1 1 d . . . . .
H01P H 0.338012 0.560711 0.523200 0.018 Uiso 1 1 calc R U . . .
C01Q C 0.68953(17) 0.57992(10) 0.44878(8) 0.0208(4) Uani 1 1 d . . . . .
H01Q H 0.744844 0.570324 0.474904 0.025 Uiso 1 1 calc R U . . .
C01R C 0.70102(17) 0.81711(11) 0.49079(8) 0.0220(4) Uani 1 1 d . . . . .
H01A H 0.699477 0.818468 0.527436 0.026 Uiso 1 1 calc R U . . .
H01D H 0.728216 0.859555 0.480456 0.026 Uiso 1 1 calc R U . . .
C01S C 0.07141(18) 0.63625(12) 0.15949(8) 0.0243(5) Uani 1 1 d . . . . .
H01S H 0.013964 0.616035 0.172432 0.029 Uiso 1 1 calc R U . . .
C01T C 0.33608(19) 0.51088(11) 0.29098(8) 0.0235(5) Uani 1 1 d . . . . .
H01T H 0.333770 0.533363 0.321678 0.028 Uiso 1 1 calc R U . . .
C01U C 0.70439(17) 0.56997(10) 0.39936(9) 0.0225(5) Uani 1 1 d . . . . .
H01U H 0.769390 0.553226 0.391498 0.027 Uiso 1 1 calc R U . . .
C01V C 0.09951(19) 0.88372(11) 0.43208(8) 0.0243(5) Uani 1 1 d . . . . .
H01V H 0.092449 0.843370 0.448717 0.029 Uiso 1 1 calc R U . . .
C01W C 0.3443(2) 0.44530(11) 0.20165(9) 0.0276(5) Uani 1 1 d . . . . .
H01W H 0.347470 0.423008 0.170946 0.033 Uiso 1 1 calc R U . . .
C01X C 0.20791(18) 0.44019(10) 0.41024(8) 0.0211(4) Uani 1 1 d . . . . .
H01X H 0.171939 0.399800 0.404226 0.025 Uiso 1 1 calc R U . . .
C01Y C 0.62355(18) 0.58467(11) 0.36141(8) 0.0227(5) Uani 1 1 d . . . . .
H01Y H 0.633545 0.578305 0.327422 0.027 Uiso 1 1 calc R U . . .
C01Z C 0.28300(19) 0.50094(10) 0.20238(8) 0.0227(5) Uani 1 1 d . . . . .
H01Z H 0.243940 0.516605 0.172260 0.027 Uiso 1 1 calc R U . . .
C020 C 0.15150(17) 0.49752(10) 0.41465(8) 0.0187(4) Uani 1 1 d . . . . .
H020 H 0.076829 0.496134 0.412063 0.022 Uiso 1 1 calc R U . . .
C021 C 0.0567(2) 0.66409(13) 0.11198(9) 0.0299(5) Uani 1 1 d . . . . .
H021 H -0.010825 0.662744 0.092559 0.036 Uiso 1 1 calc R U . . .
C022 C -0.12197(19) 0.51711(13) 0.28463(9) 0.0300(5) Uani 1 1 d . . . . .
H022 H -0.187169 0.499429 0.291417 0.036 Uiso 1 1 calc R U . . .
C023 C 0.05873(18) 0.50184(11) 0.27248(8) 0.0218(4) Uani 1 1 d . . . . .
H023 H 0.117160 0.473718 0.270844 0.026 Uiso 1 1 calc R U . . .
C024 C -0.06123(17) 0.81776(11) 0.31745(8) 0.0220(4) Uani 1 1 d . . . . .
H024 H -0.039541 0.857035 0.303075 0.026 Uiso 1 1 calc R U . . .
C025 C 0.3969(2) 0.45490(12) 0.28976(9) 0.0288(5) Uani 1 1 d . . . . .
H025 H 0.436202 0.439109 0.319785 0.035 Uiso 1 1 calc R U . . .
C026 C 0.39398(17) 0.60669(10) 0.58860(7) 0.0180(4) Uani 1 1 d . . . . .
H026 H 0.373567 0.573611 0.610090 0.022 Uiso 1 1 calc R U . . .
C027 C -0.0366(2) 0.47647(12) 0.28300(9) 0.0287(5) Uani 1 1 d . . . . .
H027 H -0.042923 0.431034 0.289086 0.034 Uiso 1 1 calc R U . . .
C028 C 0.2566(2) 1.01617(11) 0.56810(9) 0.0290(5) Uani 1 1 d . . . . .
H02A H 0.190344 0.993135 0.557494 0.044 Uiso 1 1 calc R U . . .
H02B H 0.241467 1.059763 0.580345 0.044 Uiso 1 1 calc R U . . .
H02C H 0.298366 0.991540 0.594974 0.044 Uiso 1 1 calc R U . . .
C029 C 0.0757(2) 0.94178(12) 0.45466(9) 0.0327(6) Uani 1 1 d . . . . .
H029 H 0.051617 0.940864 0.486518 0.039 Uiso 1 1 calc R U . . .
C02A C 0.54067(19) 0.58771(11) 0.18969(9) 0.0249(5) Uani 1 1 d . . . . .
H02P H 0.572360 0.630365 0.200437 0.030 Uiso 1 1 calc R U . . .
H02Q H 0.482999 0.578774 0.209829 0.030 Uiso 1 1 calc R U . . .
C02B C 0.08985(18) 0.58691(11) 0.52669(8) 0.0234(5) Uani 1 1 d . U . . .
H02N H 0.115578 0.541298 0.527084 0.028 Uiso 1 1 calc R U . . .
H02O H 0.143196 0.614992 0.513839 0.028 Uiso 1 1 calc R U . . .
C02C C -0.11323(19) 0.58341(12) 0.27643(10) 0.0299(5) Uani 1 1 d . . . . .
H02D H -0.172500 0.611065 0.277363 0.036 Uiso 1 1 calc R U . . .
C02D C 0.0868(2) 1.00084(12) 0.43124(10) 0.0342(6) Uani 1 1 d . . . . .
H02E H 0.071001 1.040464 0.447008 0.041 Uiso 1 1 calc R U . . .
C02E C -0.19929(18) 0.74351(13) 0.33158(9) 0.0290(5) Uani 1 1 d . . . . .
H02F H -0.271314 0.730970 0.325993 0.035 Uiso 1 1 calc R U . . .
C02F C -0.16639(18) 0.79968(13) 0.30979(9) 0.0288(5) Uani 1 1 d . . . . .
H02G H -0.216113 0.826003 0.289464 0.035 Uiso 1 1 calc R U . . .
C02G C 0.1209(2) 1.00195(11) 0.38485(10) 0.0324(6) Uani 1 1 d . . . . .
H02H H 0.129064 1.042539 0.368705 0.039 Uiso 1 1 calc R U . . .
C02H C 0.7733(3) 0.76310(14) 0.47854(13) 0.0496(8) Uani 1 1 d . . . . .
H02I H 0.776148 0.762511 0.441986 0.060 Uiso 1 1 calc R U . . .
H02J H 0.744929 0.720574 0.488021 0.060 Uiso 1 1 calc R U . . .
C02I C 0.8838(3) 0.77223(17) 0.50614(14) 0.0539(9) Uani 1 1 d . . . . .
H02K H 0.930299 0.738403 0.495568 0.081 Uiso 1 1 calc R U . . .
H02L H 0.882034 0.768780 0.542314 0.081 Uiso 1 1 calc R U . . .
H02M H 0.910383 0.815398 0.498320 0.081 Uiso 1 1 calc R U . . .
C02J C 0.7600(4) 0.7552(3) 0.1606(3) 0.116(2) Uani 1 1 d . U . . .
H02R H 0.712817 0.779996 0.135257 0.140 Uiso 1 1 calc R U . . .
H02S H 0.728573 0.756730 0.192272 0.140 Uiso 1 1 calc R U . . .
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 81.823(15) . . ?
P06 Os01 Cl02 88.018(16) . . ?
P06 Os01 P03 167.084(16) . . ?
N00H Os01 Cl02 100.07(4) . . ?
N00H Os01 P03 91.90(5) . . ?
N00H Os01 P06 97.74(5) . . ?
C00J Os01 Cl02 101.77(5) . . ?
C00J Os01 P03 90.80(5) . . ?
C00J Os01 P06 83.46(5) . . ?
C00J Os01 N00H 158.16(7) . . ?
C00P Os01 Cl02 175.17(5) . . ?
C00P Os01 P03 93.37(5) . . ?
C00P Os01 P06 96.82(5) . . ?
C00P Os01 N00H 79.47(7) . . ?
C00P Os01 C00J 78.73(8) . . ?
C00L P03 Os01 113.81(6) . . ?
C00L P03 C00X 100.64(9) . . ?
C00V P03 Os01 114.55(6) . . ?
C00V P03 C00L 103.50(9) . . ?
C00V P03 C00X 101.64(9) . . ?
C00X P03 Os01 120.38(6) . . ?
C00O P004 C014 109.81(9) . . ?
C00O P004 C01E 112.78(9) . . ?
C00O P004 C01J 111.79(9) . . ?
C014 P004 C01E 108.76(9) . . ?
C01J P004 C014 106.35(9) . . ?
C01J P004 C01E 107.09(9) . . ?
C00S P06 Os01 121.08(7) . . ?
C018 P06 Os01 108.95(6) . . ?
C018 P06 C00S 104.00(9) . . ?
C018 P06 C01A 104.09(9) . . ?
C01A P06 Os01 118.23(7) . . ?
C01A P06 C00S 98.41(9) . . ?
C00N O00D H00D 109.5 . . ?
C01D O00F C01R 116.03(16) . . ?
C013 O00G C028 116.35(17) . . ?
N00I N00H Os01 111.01(11) . . ?
N00I N00H C016 113.59(15) . . ?
C016 N00H Os01 130.61(13) . . ?
N00H N00I C00U 117.36(16) . . ?
N00H N00I C01D 122.30(15) . . ?
C00U N00I C01D 118.27(16) . . ?
Os01 C00J H00J 121.6 . . ?
C00O C00J Os01 116.73(14) . . ?
C00O C00J H00J 121.6 . . ?
C013 C00K H00K 120.1 . . ?
C01N C00K H00K 120.1 . . ?
C01N C00K C013 119.85(19) . . ?
C00M C00L P03 119.00(15) . . ?
C019 C00L P03 122.15(16) . . ?
C019 C00L C00M 118.85(18) . . ?
C00L C00M H00M 119.7 . . ?
C020 C00M C00L 120.52(19) . . ?
C020 C00M H00M 119.7 . . ?
O00D C00N H00N 109.0 . . ?
O00D C00N C00O 109.92(15) . . ?
O00D C00N C00P 114.69(15) . . ?
C00O C00N H00N 109.0 . . ?
C00O C00N C00P 104.98(15) . . ?
C00P C00N H00N 109.0 . . ?
C00J C00O P004 123.26(15) . . ?
C00J C00O C00N 117.54(16) . . ?
C00N C00O P004 119.14(14) . . ?
C00N C00P Os01 120.85(14) . . ?
C00U C00P Os01 115.99(14) . . ?
C00U C00P C00N 123.15(18) . . ?
C01A C00Q H00Q 120.0 . . ?
C01A C00Q C01H 120.1(2) . . ?
C01H C00Q H00Q 120.0 . . ?
C00Z C00R H00R 119.8 . . ?
C00Z C00R C018 120.43(19) . . ?
C018 C00R H00R 119.8 . . ?
C01C C00S P06 124.12(16) . . ?
C01C C00S C01V 118.83(19) . . ?
C01V C00S P06 116.81(16) . . ?
C00Y C00T H00T 119.9 . . ?
C00Y C00T C012 120.19(19) . . ?
C012 C00T H00T 119.9 . . ?
N00I C00U C00P 114.48(17) . . ?
N00I C00U H00U 122.8 . . ?
C00P C00U H00U 122.8 . . ?
C012 C00V P03 118.62(15) . . ?
C01P C00V P03 122.33(15) . . ?
C01P C00V C012 119.01(18) . . ?
C01B C00W H00W 120.1 . . ?
C01B C00W C01E 119.80(19) . . ?
C01E C00W H00W 120.1 . . ?
C01L C00X P03 121.65(15) . . ?
C01O C00X P03 119.26(15) . . ?
C01O C00X C01L 118.59(19) . . ?
C00T C00Y H00Y 120.2 . . ?
C026 C00Y C00T 119.59(19) . . ?
C026 C00Y H00Y 120.2 . . ?
C00R C00Z H00Z 119.9 . . ?
C011 C00Z C00R 120.29(19) . . ?
C011 C00Z H00Z 119.9 . . ?
C011 C010 H010 120.0 . . ?
C015 C010 H010 120.0 . . ?
C015 C010 C011 120.0(2) . . ?
C00Z C011 C010 119.85(19) . . ?
C00Z C011 H011 120.1 . . ?
C010 C011 H011 120.1 . . ?
C00T C012 C00V 120.40(19) . . ?
C00T C012 H012 119.8 . . ?
C00V C012 H012 119.8 . . ?
O00G C013 C00K 123.78(19) . . ?
O00G C013 C01I 116.27(18) . . ?
C00K C013 C01I 119.92(19) . . ?
C01M C014 P004 120.20(16) . . ?
C023 C014 P004 120.13(17) . . ?
C023 C014 C01M 119.7(2) . . ?
C010 C015 H015 119.7 . . ?
C010 C015 C018 120.59(19) . . ?
C018 C015 H015 119.7 . . ?
C01F C016 N00H 122.84(17) . . ?
C01N C016 N00H 117.80(17) . . ?
C01N C016 C01F 119.17(18) . . ?
C01B C017 H017 120.2 . . ?
C021 C017 H017 120.2 . . ?
C021 C017 C01B 119.6(2) . . ?
C00R C018 P06 121.92(15) . . ?
C00R C018 C015 118.83(18) . . ?
C015 C018 P06 118.77(15) . . ?
C00L C019 H019 119.9 . . ?
C01G C019 C00L 120.3(2) . . ?
C01G C019 H019 119.9 . . ?
C00Q C01A P06 122.18(16) . . ?
C00Q C01A C024 118.8(2) . . ?
C024 C01A P06 118.91(16) . . ?
C00W C01B H01B 119.7 . . ?
C017 C01B C00W 120.5(2) . . ?
C017 C01B H01B 119.7 . . ?
C00S C01C H01C 119.8 . . ?
C00S C01C C02G 120.4(2) . . ?
C02G C01C H01C 119.8 . . ?
O00E C01D O00F 128.29(19) . . ?
O00E C01D N00I 121.84(18) . . ?
O00F C01D N00I 109.72(16) . . ?
C00W C01E P004 119.56(15) . . ?
C01S C01E P004 120.91(16) . . ?
C01S C01E C00W 119.53(18) . . ?
C016 C01F H01F 119.9 . . ?
C01I C01F C016 120.18(19) . . ?
C01I C01F H01F 119.9 . . ?
C019 C01G H01G 119.8 . . ?
C01X C01G C019 120.5(2) . . ?
C01X C01G H01G 119.8 . . ?
C00Q C01H H01H 119.7 . . ?
C02E C01H C00Q 120.6(2) . . ?
C02E C01H H01H 119.7 . . ?
C013 C01I H01I 119.9 . . ?
C01F C01I C013 120.17(19) . . ?
C01F C01I H01I 119.9 . . ?
C01T C01J P004 119.11(16) . . ?
C01Z C01J P004 120.77(16) . . ?
C01Z C01J C01T 119.93(19) . . ?
C01W C01K H01K 120.2 . . ?
C025 C01K H01K 120.2 . . ?
C025 C01K C01W 119.7(2) . . ?
C00X C01L H01L 119.7 . . ?
C01Q C01L C00X 120.6(2) . . ?
C01Q C01L H01L 119.7 . . ?
C014 C01M H01M 120.1 . . ?
C02C C01M C014 119.8(2) . . ?
C02C C01M H01M 120.1 . . ?
C00K C01N C016 120.67(18) . . ?
C00K C01N H01N 119.7 . . ?
C016 C01N H01N 119.7 . . ?
C00X C01O H01O 119.7 . . ?
C01Y C01O C00X 120.5(2) . . ?
C01Y C01O H01O 119.7 . . ?
C00V C01P H01P 119.9 . . ?
C00V C01P C026 120.28(19) . . ?
C026 C01P H01P 119.9 . . ?
C01L C01Q H01Q 119.8 . . ?
C01U C01Q C01L 120.4(2) . . ?
C01U C01Q H01Q 119.8 . . ?
O00F C01R H01A 109.5 . . ?
O00F C01R H01D 109.5 . . ?
O00F C01R C02H 110.82(18) . . ?
H01A C01R H01D 108.1 . . ?
C02H C01R H01A 109.5 . . ?
C02H C01R H01D 109.5 . . ?
C01E C01S H01S 120.0 . . ?
C01E C01S C021 120.0(2) . . ?
C021 C01S H01S 120.0 . . ?
C01J C01T H01T 120.2 . . ?
C01J C01T C025 119.6(2) . . ?
C025 C01T H01T 120.2 . . ?
C01Q C01U H01U 120.3 . . ?
C01Q C01U C01Y 119.4(2) . . ?
C01Y C01U H01U 120.3 . . ?
C00S C01V H01V 119.9 . . ?
C029 C01V C00S 120.2(2) . . ?
C029 C01V H01V 119.9 . . ?
C01K C01W H01W 119.8 . . ?
C01K C01W C01Z 120.3(2) . . ?
C01Z C01W H01W 119.8 . . ?
C01G C01X H01X 120.2 . . ?
C01G C01X C020 119.56(19) . . ?
C020 C01X H01X 120.2 . . ?
C01O C01Y H01Y 119.8 . . ?
C01U C01Y C01O 120.5(2) . . ?
C01U C01Y H01Y 119.8 . . ?
C01J C01Z H01Z 120.0 . . ?
C01W C01Z C01J 119.9(2) . . ?
C01W C01Z H01Z 120.0 . . ?
C00M C020 C01X 120.3(2) . . ?
C00M C020 H020 119.8 . . ?
C01X C020 H020 119.8 . . ?
C017 C021 C01S 120.5(2) . . ?
C017 C021 H021 119.7 . . ?
C01S C021 H021 119.7 . . ?
C027 C022 H022 119.8 . . ?
C027 C022 C02C 120.4(2) . . ?
C02C C022 H022 119.8 . . ?
C014 C023 H023 120.1 . . ?
C027 C023 C014 119.8(2) . . ?
C027 C023 H023 120.1 . . ?
C01A C024 H024 119.8 . . ?
C02F C024 C01A 120.4(2) . . ?
C02F C024 H024 119.8 . . ?
C01K C025 C01T 120.6(2) . . ?
C01K C025 H025 119.7 . . ?
C01T C025 H025 119.7 . . ?
C00Y C026 C01P 120.53(19) . . ?
C00Y C026 H026 119.7 . . ?
C01P C026 H026 119.7 . . ?
C022 C027 C023 120.2(2) . . ?
C022 C027 H027 119.9 . . ?
C023 C027 H027 119.9 . . ?
O00G C028 H02A 109.5 . . ?
O00G C028 H02B 109.5 . . ?
O00G C028 H02C 109.5 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C01V C029 H029 119.7 . . ?
C02D C029 C01V 120.6(2) . . ?
C02D C029 H029 119.7 . . ?
Cl08 C02A H02P 109.4 . . ?
Cl08 C02A H02Q 109.4 . . ?
Cl09 C02A Cl08 111.01(12) . . ?
Cl09 C02A H02P 109.4 . . ?
Cl09 C02A H02Q 109.4 . . ?
H02P C02A H02Q 108.0 . . ?
Cl07 C02B H02N 109.2 . . ?
Cl07 C02B H02O 109.2 . . ?
Cl0C C02B Cl07 111.99(13) . . ?
Cl0C C02B H02N 109.2 . . ?
Cl0C C02B H02O 109.2 . . ?
H02N C02B H02O 107.9 . . ?
C01M C02C H02D 119.9 . . ?
C022 C02C C01M 120.1(2) . . ?
C022 C02C H02D 119.9 . . ?
C029 C02D H02E 120.2 . . ?
C02G C02D C029 119.6(2) . . ?
C02G C02D H02E 120.2 . . ?
C01H C02E H02F 120.1 . . ?
C02F C02E C01H 119.7(2) . . ?
C02F C02E H02F 120.1 . . ?
C024 C02F H02G 119.9 . . ?
C02E C02F C024 120.3(2) . . ?
C02E C02F H02G 119.9 . . ?
C01C C02G H02H 119.8 . . ?
C02D C02G C01C 120.4(2) . . ?
C02D C02G H02H 119.8 . . ?
C01R C02H H02I 109.4 . . ?
C01R C02H H02J 109.4 . . ?
C01R C02H C02I 111.2(2) . . ?
H02I C02H H02J 108.0 . . ?
C02I C02H H02I 109.4 . . ?
C02I C02H H02J 109.4 . . ?
C02H C02I H02K 109.5 . . ?
C02H C02I H02L 109.5 . . ?
C02H C02I H02M 109.5 . . ?
H02K C02I H02L 109.5 . . ?
H02K C02I H02M 109.5 . . ?
H02L C02I H02M 109.5 . . ?
Cl0A C02J H02R 108.0 . . ?
Cl0A C02J H02S 108.0 . . ?
Cl0B C02J Cl0A 117.0(3) . . ?
Cl0B C02J H02R 108.0 . . ?
Cl0B C02J H02S 108.0 . . ?
H02R C02J H02S 107.3 . . ?
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 2.5221(4) . ?
Os01 P03 2.4501(5) . ?
Os01 P06 2.3795(5) . ?
Os01 N00H 2.0716(16) . ?
Os01 C00J 2.0710(19) . ?
Os01 C00P 1.955(2) . ?
P03 C00L 1.838(2) . ?
P03 C00V 1.8340(19) . ?
P03 C00X 1.838(2) . ?
P004 C00O 1.7727(19) . ?
P004 C014 1.806(2) . ?
P004 C01E 1.8113(19) . ?
P004 C01J 1.798(2) . ?
P06 C00S 1.842(2) . ?
P06 C018 1.827(2) . ?
P06 C01A 1.833(2) . ?
Cl07 C02B 1.771(2) . ?
Cl08 C02A 1.768(2) . ?
Cl09 C02A 1.765(2) . ?
Cl0A C02J 1.738(5) . ?
Cl0B C02J 1.683(4) . ?
Cl0C C02B 1.755(2) . ?
O00D H00D 0.8400 . ?
O00D C00N 1.429(2) . ?
O00E C01D 1.190(3) . ?
O00F C01D 1.318(2) . ?
O00F C01R 1.467(3) . ?
O00G C013 1.370(3) . ?
O00G C028 1.433(3) . ?
N00H N00I 1.368(2) . ?
N00H C016 1.417(2) . ?
N00I C00U 1.376(3) . ?
N00I C01D 1.444(3) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.354(3) . ?
C00K H00K 0.9500 . ?
C00K C013 1.390(3) . ?
C00K C01N 1.381(3) . ?
C00L C00M 1.400(3) . ?
C00L C019 1.395(3) . ?
C00M H00M 0.9500 . ?
C00M C020 1.382(3) . ?
C00N H00N 1.0000 . ?
C00N C00O 1.516(3) . ?
C00N C00P 1.519(3) . ?
C00P C00U 1.377(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01A 1.391(3) . ?
C00Q C01H 1.393(3) . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.390(3) . ?
C00R C018 1.394(3) . ?
C00S C01C 1.389(3) . ?
C00S C01V 1.394(3) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.389(3) . ?
C00T C012 1.393(3) . ?
C00U H00U 0.9500 . ?
C00V C012 1.399(3) . ?
C00V C01P 1.392(3) . ?
C00W H00W 0.9500 . ?
C00W C01B 1.388(3) . ?
C00W C01E 1.400(3) . ?
C00X C01L 1.398(3) . ?
C00X C01O 1.393(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C026 1.386(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.384(3) . ?
C010 H010 0.9500 . ?
C010 C011 1.392(3) . ?
C010 C015 1.386(3) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 C01I 1.393(3) . ?
C014 C01M 1.397(3) . ?
C014 C023 1.394(3) . ?
C015 H015 0.9500 . ?
C015 C018 1.400(3) . ?
C016 C01F 1.402(3) . ?
C016 C01N 1.392(3) . ?
C017 H017 0.9500 . ?
C017 C01B 1.386(3) . ?
C017 C021 1.383(4) . ?
C019 H019 0.9500 . ?
C019 C01G 1.392(3) . ?
C01A C024 1.405(3) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C02G 1.391(3) . ?
C01E C01S 1.389(3) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.378(3) . ?
C01G H01G 0.9500 . ?
C01G C01X 1.383(3) . ?
C01H H01H 0.9500 . ?
C01H C02E 1.384(4) . ?
C01I H01I 0.9500 . ?
C01J C01T 1.387(3) . ?
C01J C01Z 1.386(3) . ?
C01K H01K 0.9500 . ?
C01K C01W 1.382(3) . ?
C01K C025 1.378(3) . ?
C01L H01L 0.9500 . ?
C01L C01Q 1.389(3) . ?
C01M H01M 0.9500 . ?
C01M C02C 1.387(3) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01Y 1.390(3) . ?
C01P H01P 0.9500 . ?
C01P C026 1.394(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C01U 1.384(3) . ?
C01R H01A 0.9900 . ?
C01R H01D 0.9900 . ?
C01R C02H 1.507(4) . ?
C01S H01S 0.9500 . ?
C01S C021 1.390(3) . ?
C01T H01T 0.9500 . ?
C01T C025 1.389(3) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.387(3) . ?
C01V H01V 0.9500 . ?
C01V C029 1.388(3) . ?
C01W H01W 0.9500 . ?
C01W C01Z 1.385(3) . ?
C01X H01X 0.9500 . ?
C01X C020 1.392(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C027 1.380(4) . ?
C022 C02C 1.382(4) . ?
C023 H023 0.9500 . ?
C023 C027 1.390(3) . ?
C024 H024 0.9500 . ?
C024 C02F 1.385(3) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C029 H029 0.9500 . ?
C029 C02D 1.380(4) . ?
C02A H02P 0.9900 . ?
C02A H02Q 0.9900 . ?
C02B H02N 0.9900 . ?
C02B H02O 0.9900 . ?
C02C H02D 0.9500 . ?
C02D H02E 0.9500 . ?
C02D C02G 1.378(4) . ?
C02E H02F 0.9500 . ?
C02E C02F 1.382(4) . ?
C02F H02G 0.9500 . ?
C02G H02H 0.9500 . ?
C02H H02I 0.9900 . ?
C02H H02J 0.9900 . ?
C02H C02I 1.520(4) . ?
C02I H02K 0.9800 . ?
C02I H02L 0.9800 . ?
C02I H02M 0.9800 . ?
C02J H02R 0.9900 . ?
C02J H02S 0.9900 . ?
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 C00L C00M -35.67(16) . . . . ?
Os01 P03 C00L C019 144.44(14) . . . . ?
Os01 P03 C00V C012 -57.04(17) . . . . ?
Os01 P03 C00V C01P 125.37(15) . . . . ?
Os01 P03 C00X C01L 136.81(14) . . . . ?
Os01 P03 C00X C01O -51.47(18) . . . . ?
Os01 P06 C00S C01C 121.46(17) . . . . ?
Os01 P06 C00S C01V -64.15(19) . . . . ?
Os01 P06 C018 C00R 104.01(15) . . . . ?
Os01 P06 C018 C015 -67.94(16) . . . . ?
Os01 P06 C01A C00Q 13.27(19) . . . . ?
Os01 P06 C01A C024 -169.76(14) . . . . ?
Os01 N00H N00I C00U 8.5(2) . . . . ?
Os01 N00H N00I C01D -154.81(14) . . . . ?
Os01 N00H C016 C01F -119.65(19) . . . . ?
Os01 N00H C016 C01N 55.2(2) . . . . ?
Os01 C00J C00O P004 175.51(9) . . . . ?
Os01 C00J C00O C00N -1.5(2) . . . . ?
Os01 C00P C00U N00I -10.4(2) . . . . ?
P03 C00L C00M C020 179.02(15) . . . . ?
P03 C00L C019 C01G -178.62(15) . . . . ?
P03 C00V C012 C00T -178.27(16) . . . . ?
P03 C00V C01P C026 178.32(15) . . . . ?
P03 C00X C01L C01Q 171.29(16) . . . . ?
P03 C00X C01O C01Y -171.47(16) . . . . ?
P004 C014 C01M C02C 178.14(17) . . . . ?
P004 C014 C023 C027 -179.38(17) . . . . ?
P004 C01E C01S C021 -179.92(18) . . . . ?
P004 C01J C01T C025 174.63(19) . . . . ?
P004 C01J C01Z C01W -174.78(18) . . . . ?
P06 C00S C01C C02G 175.12(19) . . . . ?
P06 C00S C01V C029 -174.6(2) . . . . ?
P06 C01A C024 C02F -179.55(17) . . . . ?
O00D C00N C00O P004 -45.23(19) . . . . ?
O00D C00N C00O C00J 131.88(17) . . . . ?
O00D C00N C00P Os01 -132.98(14) . . . . ?
O00D C00N C00P C00U 46.5(2) . . . . ?
O00F C01R C02H C02I -178.5(3) . . . . ?
O00G C013 C01I C01F -176.3(2) . . . . ?
N00H N00I C00U C00P 0.7(2) . . . . ?
N00H N00I C01D O00E -155.55(19) . . . . ?
N00H N00I C01D O00F 28.7(2) . . . . ?
N00H C016 C01F C01I 173.49(19) . . . . ?
N00H C016 C01N C00K -174.08(19) . . . . ?
N00I N00H C016 C01F 33.2(3) . . . . ?
N00I N00H C016 C01N -151.93(17) . . . . ?
C00K C013 C01I C01F 1.8(3) . . . . ?
C00L P03 C00V C012 178.48(16) . . . . ?
C00L P03 C00V C01P 0.89(19) . . . . ?
C00L P03 C00X C01L -97.30(17) . . . . ?
C00L P03 C00X C01O 74.42(17) . . . . ?
C00L C00M C020 C01X -0.1(3) . . . . ?
C00L C019 C01G C01X -0.8(3) . . . . ?
C00M C00L C019 C01G 1.5(3) . . . . ?
C00N C00P C00U N00I 170.04(16) . . . . ?
C00O P004 C014 C01M 61.85(19) . . . . ?
C00O P004 C014 C023 -118.72(17) . . . . ?
C00O P004 C01E C00W 57.93(18) . . . . ?
C00O P004 C01E C01S -122.89(18) . . . . ?
C00O P004 C01J C01T 34.5(2) . . . . ?
C00O P004 C01J C01Z -150.48(17) . . . . ?
C00O C00N C00P Os01 -12.24(19) . . . . ?
C00O C00N C00P C00U 167.26(17) . . . . ?
C00P C00N C00O P004 -169.07(12) . . . . ?
C00P C00N C00O C00J 8.0(2) . . . . ?
C00Q C01A C024 C02F -2.5(3) . . . . ?
C00Q C01H C02E C02F -2.1(4) . . . . ?
C00R C00Z C011 C010 0.0(3) . . . . ?
C00S P06 C018 C00R -125.58(16) . . . . ?
C00S P06 C018 C015 62.47(17) . . . . ?
C00S P06 C01A C00Q -118.93(18) . . . . ?
C00S P06 C01A C024 58.03(18) . . . . ?
C00S C01C C02G C02D -1.1(4) . . . . ?
C00S C01V C029 C02D -0.8(4) . . . . ?
C00T C00Y C026 C01P -0.6(3) . . . . ?
C00U N00I C01D O00E 41.3(3) . . . . ?
C00U N00I C01D O00F -134.50(18) . . . . ?
C00V P03 C00L C00M 89.29(16) . . . . ?
C00V P03 C00L C019 -90.61(17) . . . . ?
C00V P03 C00X C01L 9.04(18) . . . . ?
C00V P03 C00X C01O -179.24(16) . . . . ?
C00V C01P C026 C00Y -0.1(3) . . . . ?
C00W C01E C01S C021 -0.7(3) . . . . ?
C00X P03 C00L C00M -165.86(15) . . . . ?
C00X P03 C00L C019 14.25(18) . . . . ?
C00X P03 C00V C012 74.39(17) . . . . ?
C00X P03 C00V C01P -103.20(17) . . . . ?
C00X C01L C01Q C01U -0.1(3) . . . . ?
C00X C01O C01Y C01U 0.0(3) . . . . ?
C00Y C00T C012 C00V -0.1(3) . . . . ?
C00Z C00R C018 P06 -172.53(15) . . . . ?
C00Z C00R C018 C015 -0.6(3) . . . . ?
C010 C015 C018 P06 173.22(15) . . . . ?
C010 C015 C018 C00R 1.0(3) . . . . ?
C011 C010 C015 C018 -1.0(3) . . . . ?
C012 C00T C00Y C026 0.8(3) . . . . ?
C012 C00V C01P C026 0.7(3) . . . . ?
C013 C00K C01N C016 0.7(3) . . . . ?
C014 P004 C00O C00J 11.96(19) . . . . ?
C014 P004 C00O C00N -171.11(14) . . . . ?
C014 P004 C01E C00W 179.99(15) . . . . ?
C014 P004 C01E C01S -0.8(2) . . . . ?
C014 P004 C01J C01T -85.36(19) . . . . ?
C014 P004 C01J C01Z 89.67(19) . . . . ?
C014 C01M C02C C022 1.5(4) . . . . ?
C014 C023 C027 C022 1.0(3) . . . . ?
C015 C010 C011 C00Z 0.5(3) . . . . ?
C016 N00H N00I C00U -149.71(16) . . . . ?
C016 N00H N00I C01D 47.0(2) . . . . ?
C016 C01F C01I C013 -0.1(3) . . . . ?
C018 P06 C00S C01C -1.3(2) . . . . ?
C018 P06 C00S C01V 173.09(17) . . . . ?
C018 P06 C01A C00Q 134.26(17) . . . . ?
C018 P06 C01A C024 -48.78(18) . . . . ?
C018 C00R C00Z C011 0.1(3) . . . . ?
C019 C00L C00M C020 -1.1(3) . . . . ?
C019 C01G C01X C020 -0.4(3) . . . . ?
C01A P06 C00S C01C -108.2(2) . . . . ?
C01A P06 C00S C01V 66.21(18) . . . . ?
C01A P06 C018 C00R -22.99(18) . . . . ?
C01A P06 C018 C015 165.06(15) . . . . ?
C01A C00Q C01H C02E 1.3(3) . . . . ?
C01A C024 C02F C02E 1.7(3) . . . . ?
C01B C00W C01E P004 -179.71(15) . . . . ?
C01B C00W C01E C01S 1.1(3) . . . . ?
C01B C017 C021 C01S 0.6(4) . . . . ?
C01C C00S C01V C029 0.1(3) . . . . ?
C01D O00F C01R C02H -74.7(3) . . . . ?
C01D N00I C00U C00P 164.67(16) . . . . ?
C01E P004 C00O C00J 133.43(16) . . . . ?
C01E P004 C00O C00N -49.64(17) . . . . ?
C01E P004 C014 C01M -61.99(19) . . . . ?
C01E P004 C014 C023 117.43(17) . . . . ?
C01E P004 C01J C01T 158.48(17) . . . . ?
C01E P004 C01J C01Z -26.5(2) . . . . ?
C01E C00W C01B C017 -0.6(3) . . . . ?
C01E C01S C021 C017 -0.1(4) . . . . ?
C01F C016 C01N C00K 1.0(3) . . . . ?
C01G C01X C020 C00M 0.8(3) . . . . ?
C01H C00Q C01A P06 177.99(16) . . . . ?
C01H C00Q C01A C024 1.0(3) . . . . ?
C01H C02E C02F C024 0.6(4) . . . . ?
C01J P004 C00O C00J -105.83(17) . . . . ?
C01J P004 C00O C00N 71.10(16) . . . . ?
C01J P004 C014 C01M -177.02(17) . . . . ?
C01J P004 C014 C023 2.40(19) . . . . ?
C01J P004 C01E C00W -65.46(17) . . . . ?
C01J P004 C01E C01S 113.71(18) . . . . ?
C01J C01T C025 C01K 0.1(4) . . . . ?
C01K C01W C01Z C01J 0.4(4) . . . . ?
C01L C00X C01O C01Y 0.5(3) . . . . ?
C01L C01Q C01U C01Y 0.6(3) . . . . ?
C01M C014 C023 C027 0.0(3) . . . . ?
C01N C00K C013 O00G 175.8(2) . . . . ?
C01N C00K C013 C01I -2.2(3) . . . . ?
C01N C016 C01F C01I -1.3(3) . . . . ?
C01O C00X C01L C01Q -0.5(3) . . . . ?
C01P C00V C012 C00T -0.6(3) . . . . ?
C01Q C01U C01Y C01O -0.6(3) . . . . ?
C01R O00F C01D O00E -3.7(3) . . . . ?
C01R O00F C01D N00I 171.77(16) . . . . ?
C01T C01J C01Z C01W 0.2(3) . . . . ?
C01V C00S C01C C02G 0.8(3) . . . . ?
C01V C029 C02D C02G 0.6(4) . . . . ?
C01W C01K C025 C01T 0.5(4) . . . . ?
C01Z C01J C01T C025 -0.4(3) . . . . ?
C021 C017 C01B C00W -0.2(3) . . . . ?
C023 C014 C01M C02C -1.3(3) . . . . ?
C025 C01K C01W C01Z -0.7(4) . . . . ?
C027 C022 C02C C01M -0.5(4) . . . . ?
C028 O00G C013 C00K -3.5(3) . . . . ?
C028 O00G C013 C01I 174.5(2) . . . . ?
C029 C02D C02G C01C 0.4(4) . . . . ?
C02C C022 C027 C023 -0.8(4) . . . . ?
