#------------------------------------------------------------------------------
#$Date: 2023-05-27 02:14:56 +0300 (Sat, 27 May 2023) $
#$Revision: 284033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713161.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_7713161
loop_
_publ_author_name
'Josa, Dana'
'Aguilà, David'
'Fontava, Pere'
'Soto-Cerrato, Vanessa'
'Herrera-Ramírez, Piedad'
'Rafols, Laia'
'Grabulosa, Arnald'
'Gamez, Patrick'
_publ_section_title
;
 Cytotoxicity of osmium(II) and cycloosmated half-sandwich complexes from
 1-pyrenyl-containing phosphane ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00743J
_journal_year                    2023
_chemical_formula_moiety         'C32 H36 Cl Os P'
_chemical_formula_sum            'C32 H36 Cl Os P'
_chemical_formula_weight         677.23
_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             2023-01-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9540(9)
_cell_length_b                   12.9968(12)
_cell_length_c                   20.6140(18)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.62
_cell_volume                     2610.2(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16619
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         26.059
_diffrn_reflns_theta_min         1.913
_diffrn_source                   'ALBA XALOC beamline'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.6397
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.1297 after correction.
The Ratio of minimum to maximum transmission is 0.7282.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.0196(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0727
_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)+(0.1701P)²+7.6621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4496
_reflns_number_total             4560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00743j2.cif
_cod_data_source_block           djh8_alba_apex_0m
_cod_database_code               7713161
_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.
;
_shelx_estimated_absorpt_t_max   0.412
_shelx_estimated_absorpt_t_min   0.294
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) = Uanis(C2)
3. Others
 Sof(H30A)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(H30)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C30(H30A), C27(H27), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C4(H4), C16(H16), C15(H15), C26(H26), C6(H6), C23(H23),
 C22(H22), C7(H7), C3(H3), C25(H25)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C32A(H32A,H32B,H32C), C32B(H32D,
 H32E,H32F)
;
_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
Os1 Os 0.24491(3) 0.81285(2) 0.63406(2) 0.0143(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24040(17) 0.83614(13) 0.51662(8) 0.0197(4) Uani 1 1 d . . . . .
P1 P 0.4823(2) 0.81964(11) 0.65178(11) 0.0173(5) Uani 1 1 d . . . . .
C18 C 0.3408(7) 0.4530(5) 0.5709(3) 0.0206(14) Uani 1 1 d . . . . .
C14 C 0.0967(8) 0.4134(6) 0.5531(4) 0.0305(17) Uani 1 1 d . . . . .
H14 H 0.004966 0.433615 0.553102 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4234(6) 0.6262(5) 0.6097(3) 0.0153(12) Uani 1 1 d . . . . .
C24 C 0.5861(7) 0.4921(5) 0.5910(3) 0.0227(14) Uani 1 1 d . . . . .
C12 C 0.1800(7) 0.5896(5) 0.5900(3) 0.0227(14) Uani 1 1 d . . . . .
H12 H 0.087815 0.610604 0.587744 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2052(7) 0.4856(5) 0.5717(3) 0.0245(14) Uani 1 1 d . . . . .
C30 C 0.5873(11) 0.8335(8) 0.7356(5) 0.049(3) Uani 1 1 d . . . . .
H30 H 0.543086 0.892497 0.754281 0.058 Uiso 0.35(2) 1 calc R U P A 1
H30A H 0.682891 0.822182 0.728882 0.058 Uiso 0.65(2) 1 calc R U P A 2
C4 C 0.2250(8) 0.8652(8) 0.7319(4) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.297132 0.862959 0.769998 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5348(8) 0.6951(5) 0.6275(4) 0.0192(16) Uani 1 1 d . . . . .
C16 C 0.2541(9) 0.2827(6) 0.5351(4) 0.0335(17) Uani 1 1 d . . . . .
H16 H 0.269446 0.213836 0.522986 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1127(8) 0.9582(6) 0.6315(4) 0.0304(12) Uani 1 1 d . . . . .
C15 C 0.1229(11) 0.3151(5) 0.5352(5) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.048701 0.268324 0.522584 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4509(7) 0.5234(5) 0.5899(3) 0.0196(13) Uani 1 1 d . . . . .
C26 C 0.5057(11) 0.3228(5) 0.5520(4) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.524468 0.255000 0.539066 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0394(7) 0.7823(7) 0.6571(4) 0.0279(15) Uani 1 1 d . . . . .
H6 H -0.022547 0.726511 0.645752 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1389(8) 0.7777(8) 0.7165(4) 0.0351(17) Uani 1 1 d . . . . .
C23 C 0.6944(8) 0.5621(5) 0.6095(4) 0.0289(16) Uani 1 1 d . . . . .
H23 H 0.785815 0.542100 0.608697 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6670(7) 0.6620(6) 0.6293(3) 0.0217(13) Uani 1 1 d . . . . .
H22 H 0.741251 0.707744 0.644262 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0295(7) 0.8671(6) 0.6145(3) 0.0228(15) Uani 1 1 d . . . . .
H7 H -0.033716 0.864748 0.573199 0.027 Uiso 1 1 calc R U . . .
C1 C 0.0998(10) 1.0453(6) 0.5844(5) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.155582 1.103116 0.605337 0.063 Uiso 1 1 calc R U . . .
H1B H 0.003484 1.066557 0.572153 0.063 Uiso 1 1 calc R U . . .
H1C H 0.131896 1.023954 0.544591 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3671(8) 0.3507(5) 0.5528(3) 0.0277(15) Uani 1 1 d . . . . .
C3 C 0.2073(8) 0.9574(6) 0.6921(4) 0.0304(12) Uani 1 1 d . . . . .
H3 H 0.259539 1.017283 0.706838 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6092(8) 0.3889(6) 0.5687(4) 0.0327(17) Uani 1 1 d . . . . .
H25 H 0.699468 0.368233 0.565990 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5453(8) 0.9145(6) 0.5967(5) 0.0358(19) Uani 1 1 d . . . . .
H27 H 0.508065 0.888680 0.550866 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5647(11) 0.7436(11) 0.7796(4) 0.062(3) Uani 1 1 d . . . . .
H31A H 0.466240 0.735677 0.778306 0.092 Uiso 1 1 calc R U . . .
H31B H 0.612726 0.756994 0.825267 0.092 Uiso 1 1 calc R U . . .
H31C H 0.600477 0.680372 0.763559 0.092 Uiso 1 1 calc R U . . .
C11 C 0.2831(7) 0.6599(6) 0.6105(3) 0.0177(13) Uani 1 1 d . . . . .
C29 C 0.6975(9) 0.9207(7) 0.6010(5) 0.0383(18) Uani 1 1 d . . . . .
H29A H 0.742439 0.944142 0.645318 0.057 Uiso 1 1 calc R U . . .
H29B H 0.716787 0.969333 0.567760 0.057 Uiso 1 1 calc R U . . .
H29C H 0.732618 0.852512 0.592694 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1470(12) 0.6905(9) 0.7665(6) 0.062(4) Uani 1 1 d . . . . .
H8 H 0.245767 0.673223 0.783695 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4841(14) 1.0194(9) 0.5978(9) 0.087(4) Uani 1 1 d . U . . .
H28A H 0.383848 1.014484 0.585687 0.130 Uiso 1 1 calc R U . . .
H28B H 0.517319 1.063857 0.566059 0.130 Uiso 1 1 calc R U . . .
H28C H 0.511084 1.048615 0.642421 0.130 Uiso 1 1 calc R U . . .
C10 C 0.0724(13) 0.5945(10) 0.7421(6) 0.073(4) Uani 1 1 d . . . . .
H10A H -0.026093 0.609021 0.728980 0.110 Uiso 1 1 calc R U . . .
H10B H 0.087863 0.542685 0.777375 0.110 Uiso 1 1 calc R U . . .
H10C H 0.106100 0.568416 0.703752 0.110 Uiso 1 1 calc R U . . .
C9 C 0.0869(18) 0.7369(17) 0.8246(7) 0.108(6) Uani 1 1 d . U . . .
H9A H 0.127707 0.804678 0.836477 0.162 Uiso 1 1 calc R U . . .
H9B H 0.108142 0.691144 0.863132 0.162 Uiso 1 1 calc R U . . .
H9C H -0.012903 0.743927 0.810565 0.162 Uiso 1 1 calc R U . . .
C32A C 0.724(2) 0.846(2) 0.7635(10) 0.031(6) Uani 0.35(2) 1 d . . P A 1
H32A H 0.779918 0.809461 0.736533 0.046 Uiso 0.35(2) 1 calc R U P A 1
H32B H 0.743405 0.817270 0.808448 0.046 Uiso 0.35(2) 1 calc R U P A 1
H32C H 0.747653 0.919076 0.765247 0.046 Uiso 0.35(2) 1 calc R U P A 1
C32B C 0.5892(14) 0.9464(10) 0.7585(6) 0.036(4) Uani 0.65(2) 1 d . . P A 2
H32D H 0.617909 0.990699 0.725363 0.054 Uiso 0.65(2) 1 calc R U P A 2
H32E H 0.653765 0.953826 0.801019 0.054 Uiso 0.65(2) 1 calc R U P A 2
H32F H 0.497020 0.966355 0.763662 0.054 Uiso 0.65(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0017 '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'
P P 0.0952 0.0997 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1386 0.1675 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.9953 7.9452 '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
P1 Os1 Cl1 87.84(7) . . ?
C4 Os1 Cl1 153.8(3) . . ?
C4 Os1 P1 97.2(2) . . ?
C4 Os1 C2 66.6(3) . . ?
C4 Os1 C6 66.1(3) . . ?
C4 Os1 C5 37.6(4) . . ?
C4 Os1 C7 78.5(3) . . ?
C4 Os1 C3 37.5(3) . . ?
C2 Os1 Cl1 88.9(2) . . ?
C2 Os1 P1 122.2(2) . . ?
C2 Os1 C3 35.5(3) . . ?
C6 Os1 Cl1 113.9(2) . . ?
C6 Os1 P1 157.5(2) . . ?
C6 Os1 C2 66.7(3) . . ?
C6 Os1 C3 77.3(3) . . ?
C5 Os1 Cl1 150.7(2) . . ?
C5 Os1 P1 121.0(2) . . ?
C5 Os1 C2 80.1(3) . . ?
C5 Os1 C6 36.9(3) . . ?
C5 Os1 C3 67.5(3) . . ?
C7 Os1 Cl1 87.68(18) . . ?
C7 Os1 P1 159.1(2) . . ?
C7 Os1 C2 37.3(3) . . ?
C7 Os1 C6 36.8(3) . . ?
C7 Os1 C5 67.1(3) . . ?
C7 Os1 C3 65.1(3) . . ?
C3 Os1 Cl1 116.4(2) . . ?
C3 Os1 P1 99.0(2) . . ?
C11 Os1 Cl1 81.65(19) . . ?
C11 Os1 P1 81.1(2) . . ?
C11 Os1 C4 124.5(3) . . ?
C11 Os1 C2 154.6(3) . . ?
C11 Os1 C6 95.7(3) . . ?
C11 Os1 C5 96.8(3) . . ?
C11 Os1 C7 118.3(3) . . ?
C11 Os1 C3 162.0(3) . . ?
C30 P1 Os1 121.2(4) . . ?
C30 P1 C27 108.0(5) . . ?
C21 P1 Os1 105.5(3) . . ?
C21 P1 C30 102.0(4) . . ?
C21 P1 C27 105.7(4) . . ?
C27 P1 Os1 112.8(3) . . ?
C13 C18 C19 119.2(6) . . ?
C13 C18 C17 120.6(6) . . ?
C19 C18 C17 120.2(7) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.8(8) . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 C11 120.4(6) . . ?
C19 C20 C11 121.1(6) . . ?
C19 C24 C23 119.9(6) . . ?
C19 C24 C25 118.5(7) . . ?
C23 C24 C25 121.5(7) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.1(6) . . ?
C18 C13 C14 118.2(7) . . ?
C18 C13 C12 120.0(6) . . ?
C14 C13 C12 121.8(7) . . ?
P1 C30 H30 103.2 . . ?
P1 C30 H30A 103.3 . . ?
C31 C30 P1 111.1(7) . . ?
C31 C30 H30 103.2 . . ?
C31 C30 H30A 103.3 . . ?
C31 C30 C32B 122.8(10) . . ?
C32A C30 P1 136.8(12) . . ?
C32A C30 H30 103.2 . . ?
C32A C30 C31 95.4(13) . . ?
C32B C30 P1 110.5(8) . . ?
C32B C30 H30A 103.3 . . ?
Os1 C4 H4 124.0 . . ?
C5 C4 Os1 73.0(5) . . ?
C5 C4 H4 118.6 . . ?
C5 C4 C3 122.7(7) . . ?
C3 C4 Os1 75.9(4) . . ?
C3 C4 H4 118.6 . . ?
C20 C21 P1 112.6(6) . . ?
C22 C21 P1 127.1(6) . . ?
C22 C21 C20 120.2(6) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C7 C2 Os1 68.2(4) . . ?
C7 C2 C1 120.0(7) . . ?
C1 C2 Os1 128.1(6) . . ?
C3 C2 Os1 72.3(4) . . ?
C3 C2 C7 117.2(7) . . ?
C3 C2 C1 122.8(8) . . ?
C14 C15 C16 121.3(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C18 C19 C20 119.7(6) . . ?
C24 C19 C18 120.2(6) . . ?
C24 C19 C20 120.1(6) . . ?
C17 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C17 122.0(7) . . ?
Os1 C6 H6 131.4 . . ?
C5 C6 Os1 71.3(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 Os1 71.1(4) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(8) . . ?
C4 C5 Os1 69.4(4) . . ?
C4 C5 C8 119.9(8) . . ?
C6 C5 Os1 71.8(4) . . ?
C6 C5 C4 116.4(8) . . ?
C6 C5 C8 123.3(8) . . ?
C8 C5 Os1 134.7(8) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
Os1 C7 H7 126.3 . . ?
C2 C7 Os1 74.5(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 Os1 72.2(4) . . ?
C6 C7 C2 122.0(7) . . ?
C6 C7 H7 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 C26 118.1(7) . . ?
C16 C17 C18 118.2(7) . . ?
C16 C17 C26 123.7(7) . . ?
Os1 C3 H3 134.4 . . ?
C4 C3 Os1 66.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 Os1 72.2(4) . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3 120.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
P1 C27 H27 104.3 . . ?
C29 C27 P1 117.4(6) . . ?
C29 C27 H27 104.3 . . ?
C28 C27 P1 113.8(7) . . ?
C28 C27 H27 104.3 . . ?
C28 C27 C29 111.1(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C11 Os1 120.2(5) . . ?
C12 C11 Os1 122.8(5) . . ?
C12 C11 C20 116.8(6) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C8 H8 108.5 . . ?
C5 C8 C9 104.8(11) . . ?
C10 C8 C5 116.2(9) . . ?
C10 C8 H8 108.5 . . ?
C10 C8 C9 109.9(10) . . ?
C9 C8 H8 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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
Os1 Cl1 2.4310(16) . ?
Os1 P1 2.317(2) . ?
Os1 C4 2.176(7) . ?
Os1 C2 2.297(7) . ?
Os1 C6 2.229(7) . ?
Os1 C5 2.223(8) . ?
Os1 C7 2.214(6) . ?
Os1 C3 2.299(7) . ?
Os1 C11 2.099(8) . ?
P1 C30 1.835(10) . ?
P1 C21 1.804(7) . ?
P1 C27 1.869(9) . ?
C18 C13 1.418(10) . ?
C18 C19 1.419(9) . ?
C18 C17 1.420(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.423(10) . ?
C14 C15 1.370(11) . ?
C20 C21 1.414(10) . ?
C20 C19 1.440(9) . ?
C20 C11 1.467(9) . ?
C24 C19 1.401(9) . ?
C24 C23 1.403(10) . ?
C24 C25 1.452(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.438(10) . ?
C12 C11 1.375(10) . ?
C30 H30 1.0000 . ?
C30 H30A 1.0000 . ?
C30 C31 1.524(18) . ?
C30 C32A 1.38(2) . ?
C30 C32B 1.540(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(14) . ?
C4 C3 1.443(12) . ?
C21 C22 1.377(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(14) . ?
C16 C17 1.418(12) . ?
C2 C7 1.445(11) . ?
C2 C1 1.479(12) . ?
C2 C3 1.402(11) . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C26 C17 1.430(13) . ?
C26 C25 1.332(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.408(11) . ?
C6 C7 1.401(11) . ?
C5 C8 1.524(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.403(10) . ?
C22 H22 0.9500 . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 1.0000 . ?
C27 C29 1.502(11) . ?
C27 C28 1.495(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C10 1.487(18) . ?
C8 C9 1.56(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 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
Os1 P1 C30 C31 60.6(7) . . . . ?
Os1 P1 C30 C32A -175.5(17) . . . . ?
Os1 P1 C30 C32B -79.3(10) . . . . ?
Os1 P1 C21 C20 -4.4(6) . . . . ?
Os1 P1 C21 C22 -179.8(6) . . . . ?
Os1 P1 C27 C29 -176.3(6) . . . . ?
Os1 P1 C27 C28 51.5(10) . . . . ?
Os1 C4 C5 C6 -55.9(7) . . . . ?
Os1 C4 C5 C8 130.5(9) . . . . ?
Os1 C4 C3 C2 51.0(6) . . . . ?
Os1 C2 C7 C6 56.8(6) . . . . ?
Os1 C2 C3 C4 -48.5(6) . . . . ?
Os1 C6 C5 C4 54.7(6) . . . . ?
Os1 C6 C5 C8 -132.0(10) . . . . ?
Os1 C6 C7 C2 -57.8(6) . . . . ?
Os1 C5 C8 C10 -79.6(12) . . . . ?
Os1 C5 C8 C9 158.9(9) . . . . ?
P1 C21 C22 C23 179.4(6) . . . . ?
C20 C21 C22 C23 4.2(11) . . . . ?
C24 C23 C22 C21 -3.6(11) . . . . ?
C13 C18 C19 C20 0.1(9) . . . . ?
C13 C18 C19 C24 178.5(6) . . . . ?
C13 C18 C17 C16 0.5(10) . . . . ?
C13 C18 C17 C26 179.1(6) . . . . ?
C13 C14 C15 C16 0.5(13) . . . . ?
C13 C12 C11 Os1 177.9(5) . . . . ?
C13 C12 C11 C20 3.4(10) . . . . ?
C30 P1 C21 C20 123.1(7) . . . . ?
C30 P1 C21 C22 -52.4(9) . . . . ?
C30 P1 C27 C29 47.0(8) . . . . ?
C30 P1 C27 C28 -85.2(10) . . . . ?
C4 C5 C8 C10 -169.5(9) . . . . ?
C4 C5 C8 C9 69.0(12) . . . . ?
C21 P1 C30 C31 -56.0(8) . . . . ?
C21 P1 C30 C32A 68.0(19) . . . . ?
C21 P1 C30 C32B 164.2(9) . . . . ?
C21 P1 C27 C29 -61.5(8) . . . . ?
C21 P1 C27 C28 166.3(9) . . . . ?
C21 C20 C19 C18 -179.3(6) . . . . ?
C21 C20 C19 C24 2.4(9) . . . . ?
C21 C20 C11 Os1 2.8(9) . . . . ?
C21 C20 C11 C12 177.5(6) . . . . ?
C15 C14 C13 C18 0.2(11) . . . . ?
C15 C14 C13 C12 179.3(7) . . . . ?
C15 C16 C17 C18 0.2(11) . . . . ?
C15 C16 C17 C26 -178.2(8) . . . . ?
C19 C18 C13 C14 -179.4(6) . . . . ?
C19 C18 C13 C12 1.5(9) . . . . ?
C19 C18 C17 C16 179.2(6) . . . . ?
C19 C18 C17 C26 -2.3(10) . . . . ?
C19 C20 C21 P1 -179.4(5) . . . . ?
C19 C20 C21 C22 -3.5(10) . . . . ?
C19 C20 C11 Os1 -176.3(5) . . . . ?
C19 C20 C11 C12 -1.6(9) . . . . ?
C19 C24 C23 C22 2.4(11) . . . . ?
C19 C24 C25 C26 -4.7(11) . . . . ?
C6 C5 C8 C10 17.5(16) . . . . ?
C6 C5 C8 C9 -104.0(11) . . . . ?
C5 C4 C3 Os1 -58.7(7) . . . . ?
C5 C4 C3 C2 -7.7(11) . . . . ?
C5 C6 C7 Os1 52.5(7) . . . . ?
C5 C6 C7 C2 -5.3(11) . . . . ?
C23 C24 C19 C18 179.8(6) . . . . ?
C23 C24 C19 C20 -1.9(10) . . . . ?
C23 C24 C25 C26 179.2(7) . . . . ?
C7 C2 C3 Os1 53.1(5) . . . . ?
C7 C2 C3 C4 4.5(10) . . . . ?
C7 C6 C5 Os1 -52.4(7) . . . . ?
C7 C6 C5 C4 2.3(11) . . . . ?
C7 C6 C5 C8 175.6(9) . . . . ?
C1 C2 C7 Os1 122.4(7) . . . . ?
C1 C2 C7 C6 179.2(7) . . . . ?
C1 C2 C3 Os1 -124.4(7) . . . . ?
C1 C2 C3 C4 -172.9(7) . . . . ?
C17 C18 C13 C14 -0.8(10) . . . . ?
C17 C18 C13 C12 -179.8(6) . . . . ?
C17 C18 C19 C20 -178.5(6) . . . . ?
C17 C18 C19 C24 -0.2(10) . . . . ?
C17 C16 C15 C14 -0.8(13) . . . . ?
C17 C26 C25 C24 2.2(12) . . . . ?
C3 C4 C5 Os1 60.0(7) . . . . ?
C3 C4 C5 C6 4.1(12) . . . . ?
C3 C4 C5 C8 -169.4(9) . . . . ?
C3 C2 C7 Os1 -55.1(6) . . . . ?
C3 C2 C7 C6 1.7(10) . . . . ?
C25 C24 C19 C18 3.6(10) . . . . ?
C25 C24 C19 C20 -178.1(6) . . . . ?
C25 C24 C23 C22 178.5(7) . . . . ?
C25 C26 C17 C18 1.3(11) . . . . ?
C25 C26 C17 C16 179.7(7) . . . . ?
C27 P1 C30 C31 -167.1(6) . . . . ?
C27 P1 C30 C32A -43.1(19) . . . . ?
C27 P1 C30 C32B 53.1(10) . . . . ?
C27 P1 C21 C20 -124.1(6) . . . . ?
C27 P1 C21 C22 60.4(8) . . . . ?
C11 C20 C21 P1 1.5(9) . . . . ?
C11 C20 C21 C22 177.3(6) . . . . ?
C11 C20 C19 C18 -0.1(9) . . . . ?
C11 C20 C19 C24 -178.5(6) . . . . ?
C11 C12 C13 C18 -3.4(10) . . . . ?
C11 C12 C13 C14 177.5(7) . . . . ?
