#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:13:21 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705482.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_7705482
loop_
_publ_author_name
'Parker, Amie'
'Lamata, Pilar'
'Viguri, Fernando'
'Rodríguez, Ricardo'
'López, José A'
'Lahoz, Fernando J.'
'García-Orduña, Pilar'
'Carmona, Daniel'
_publ_section_title
;
 Half-sandwich complexes of osmium containing guanidine-derived ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13601
_journal_page_last               13617
_journal_paper_doi               10.1039/d0dt02713h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H36 Cl N4 Os, F6 Sb, 1.5(C H4 O)'
_chemical_formula_sum            'C32.5 H42 Cl F6 N4 O1.5 Os Sb'
_chemical_formula_weight         974.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier difference synthesis'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                92.1850(10)
_cell_angle_beta                 93.7980(10)
_cell_angle_gamma                110.5430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8413(6)
_cell_length_b                   11.1473(6)
_cell_length_c                   15.2059(6)
_cell_measurement_reflns_used    7899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.160
_cell_measurement_theta_min      2.250
_cell_volume                     1713.31(15)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21006
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.621
_diffrn_reflns_theta_min         2.255
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.638
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/methanol'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+1.3390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7033
_reflns_number_total             7990
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02713h2.cif
_cod_data_source_block           cmpnd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct method' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705482--7705488.cif.
;
_cod_original_formula_sum        'C32.50 H42 Cl F6 N4 O1.50 Os Sb'
_cod_database_code               7705482
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Os Os 0.76052(2) 0.67957(2) 0.63443(2) 0.01991(5) Uani 1 1 d . . . . .
Cl Cl 0.70236(8) 0.76469(9) 0.50004(6) 0.02569(19) Uani 1 1 d . . . . .
N1 N 0.6732(3) 0.7973(3) 0.6955(2) 0.0244(7) Uani 1 1 d . . . . .
N2 N 0.9173(3) 0.8569(3) 0.65798(19) 0.0209(6) Uani 1 1 d . . . . .
N3 N 1.0196(3) 0.8449(3) 0.5318(2) 0.0219(6) Uani 1 1 d D . . . .
N4 N 1.1226(3) 1.0143(3) 0.6376(2) 0.0217(6) Uani 1 1 d D . . . .
C1 C 0.7786(4) 0.5129(4) 0.5599(3) 0.0288(9) Uani 1 1 d . . . . .
C2 C 0.8820(4) 0.5597(4) 0.6260(3) 0.0336(10) Uani 1 1 d . . . . .
H2 H 0.970434 0.579740 0.611029 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8581(4) 0.5779(4) 0.7150(3) 0.0347(10) Uani 1 1 d . . . . .
H3 H 0.930856 0.612708 0.758338 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7285(5) 0.5454(4) 0.7406(3) 0.0364(10) Uani 1 1 d . . . . .
C5 C 0.6221(4) 0.4975(4) 0.6735(3) 0.0314(9) Uani 1 1 d . . . . .
H5 H 0.533736 0.476319 0.688700 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6461(4) 0.4813(4) 0.5855(3) 0.0268(8) Uani 1 1 d . . . . .
H6 H 0.573680 0.448859 0.541838 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8036(6) 0.4995(4) 0.4649(3) 0.0477(13) Uani 1 1 d . . . . .
H7A H 0.893840 0.555422 0.455933 0.072 Uiso 1 1 calc R U . . .
H7B H 0.740450 0.524271 0.427487 0.072 Uiso 1 1 calc R U . . .
H7C H 0.792748 0.410141 0.449058 0.072 Uiso 1 1 calc R U . . .
C8A C 0.6814(8) 0.5593(7) 0.8336(5) 0.0387(17) Uiso 0.678(9) 1 d . . P A 1
H8A H 0.592382 0.567721 0.827865 0.046 Uiso 0.678(9) 1 calc R U P A 1
C9A C 0.6728(11) 0.4348(9) 0.8770(6) 0.068(3) Uiso 0.678(9) 1 d . . P A 1
H9A1 H 0.761692 0.431434 0.887213 0.102 Uiso 0.678(9) 1 calc R U P A 1
H9A2 H 0.617454 0.360827 0.837997 0.102 Uiso 0.678(9) 1 calc R U P A 1
H9A3 H 0.633803 0.432771 0.933505 0.102 Uiso 0.678(9) 1 calc R U P A 1
C10A C 0.7783(7) 0.6714(7) 0.8895(4) 0.0397(19) Uiso 0.678(9) 1 d . . P A 1
H10A H 0.865478 0.663079 0.893605 0.060 Uiso 0.678(9) 1 calc R U P A 1
H10B H 0.748258 0.672697 0.948804 0.060 Uiso 0.678(9) 1 calc R U P A 1
H10C H 0.784207 0.751488 0.862497 0.060 Uiso 0.678(9) 1 calc R U P A 1
C8B C 0.7494(15) 0.5581(13) 0.8420(9) 0.030(3) Uiso 0.322(9) 1 d . . P A 2
H8B H 0.838945 0.622039 0.861726 0.036 Uiso 0.322(9) 1 calc R U P A 2
C9B C 0.7356(13) 0.4237(12) 0.8752(9) 0.026(3) Uiso 0.322(9) 1 d . . P A 2
H9B1 H 0.739802 0.427821 0.939821 0.039 Uiso 0.322(9) 1 calc R U P A 2
H9B2 H 0.807786 0.398405 0.855411 0.039 Uiso 0.322(9) 1 calc R U P A 2
H9B3 H 0.650678 0.360306 0.851061 0.039 Uiso 0.322(9) 1 calc R U P A 2
C10B C 0.6454(14) 0.6021(14) 0.8739(10) 0.039(4) Uiso 0.322(9) 1 d . . P A 2
H10D H 0.643458 0.676292 0.842056 0.059 Uiso 0.322(9) 1 calc R U P A 2
H10E H 0.664476 0.626622 0.937280 0.059 Uiso 0.322(9) 1 calc R U P A 2
H10F H 0.559348 0.532471 0.863480 0.059 Uiso 0.322(9) 1 calc R U P A 2
C11 C 0.5413(4) 0.7678(4) 0.6961(3) 0.0302(9) Uani 1 1 d . . . . .
H11 H 0.483096 0.692754 0.663260 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4891(4) 0.8440(4) 0.7432(3) 0.0350(10) Uani 1 1 d . . . . .
H12 H 0.396080 0.821621 0.742767 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5724(4) 0.9523(4) 0.7907(3) 0.0359(10) Uani 1 1 d . . . . .
H13 H 0.537709 1.004121 0.825013 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7078(4) 0.9852(4) 0.7882(3) 0.0306(9) Uani 1 1 d . . . . .
H14 H 0.767124 1.060583 0.820077 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7552(4) 0.9072(4) 0.7388(2) 0.0244(8) Uani 1 1 d . . . . .
C16 C 0.9002(4) 0.9364(4) 0.7321(3) 0.0264(8) Uani 1 1 d . . . . .
H16A H 0.944402 1.028494 0.722432 0.032 Uiso 1 1 calc R U . . .
H16B H 0.940766 0.917768 0.787753 0.032 Uiso 1 1 calc R U . . .
C17 C 1.0187(3) 0.9032(3) 0.6119(2) 0.0194(7) Uani 1 1 d . . . . .
C18 C 1.1300(3) 0.8381(3) 0.4905(2) 0.0205(7) Uani 1 1 d . . . . .
C19 C 1.1110(4) 0.7982(4) 0.4014(2) 0.0234(8) Uani 1 1 d . . . . .
H19 H 1.026011 0.777127 0.370918 0.028 Uiso 1 1 calc R U . . .
C20 C 1.2150(4) 0.7889(4) 0.3566(2) 0.0244(8) Uani 1 1 d . . . . .
H20 H 1.199391 0.758416 0.296170 0.029 Uiso 1 1 calc R U . . .
C21 C 1.3419(4) 0.8233(3) 0.3985(2) 0.0221(8) Uani 1 1 d . . . . .
C22 C 1.3582(4) 0.8579(4) 0.4888(3) 0.0241(8) Uani 1 1 d . . . . .
H22 H 1.442977 0.878258 0.519531 0.029 Uiso 1 1 calc R U . . .
C23 C 1.2540(3) 0.8634(3) 0.5349(2) 0.0218(7) Uani 1 1 d . . . . .
H23 H 1.267094 0.884535 0.596779 0.026 Uiso 1 1 calc R U . . .
C24 C 1.4577(4) 0.8246(4) 0.3483(3) 0.0259(8) Uani 1 1 d . . . . .
H24A H 1.425365 0.780950 0.289660 0.039 Uiso 1 1 calc R U . . .
H24B H 1.508143 0.780010 0.380602 0.039 Uiso 1 1 calc R U . . .
H24C H 1.514852 0.913532 0.342021 0.039 Uiso 1 1 calc R U . . .
C25 C 1.1907(3) 1.0415(4) 0.7234(2) 0.0224(8) Uani 1 1 d . . . . .
C26 C 1.2558(4) 1.1693(4) 0.7535(3) 0.0288(9) Uani 1 1 d . . . . .
H26 H 1.252076 1.236626 0.718087 0.035 Uiso 1 1 calc R U . . .
C27 C 1.3264(4) 1.1971(4) 0.8360(3) 0.0360(10) Uani 1 1 d . . . . .
H27 H 1.371557 1.284290 0.856202 0.043 Uiso 1 1 calc R U . . .
C28 C 1.3330(4) 1.1019(5) 0.8895(3) 0.0364(10) Uani 1 1 d . . . . .
C29 C 1.2655(4) 0.9731(4) 0.8582(3) 0.0306(9) Uani 1 1 d . . . . .
H29 H 1.267696 0.905702 0.894000 0.037 Uiso 1 1 calc R U . . .
C30 C 1.1963(4) 0.9442(4) 0.7759(3) 0.0266(8) Uani 1 1 d . . . . .
H30 H 1.152206 0.857022 0.755162 0.032 Uiso 1 1 calc R U . . .
C31 C 1.4087(5) 1.1331(6) 0.9800(3) 0.0554(14) Uani 1 1 d . . . . .
H31A H 1.495708 1.125952 0.976087 0.083 Uiso 1 1 calc R U . . .
H31B H 1.359437 1.072776 1.021439 0.083 Uiso 1 1 calc R U . . .
H31C H 1.419786 1.220895 1.000820 0.083 Uiso 1 1 calc R U . . .
Sb Sb 0.79974(2) 0.47204(3) 0.18081(2) 0.02611(7) Uani 1 1 d . . . . .
F1 F 0.6700(3) 0.3349(3) 0.11622(17) 0.0500(7) Uani 1 1 d . . . . .
F2 F 0.9297(3) 0.6095(3) 0.24594(17) 0.0506(7) Uani 1 1 d . . . . .
F3 F 0.8162(3) 0.3621(2) 0.26819(16) 0.0409(6) Uani 1 1 d . . . . .
F4 F 0.7847(3) 0.5836(3) 0.09549(17) 0.0420(6) Uani 1 1 d . . . . .
F5 F 0.9305(3) 0.4368(3) 0.12192(18) 0.0560(8) Uani 1 1 d . . . . .
F6 F 0.6699(2) 0.5055(2) 0.24244(17) 0.0405(6) Uani 1 1 d . . . . .
H3N H 0.942(2) 0.804(3) 0.506(2) 0.022(10) Uiso 1 1 d D . . . .
H4N H 1.162(3) 1.047(3) 0.5933(18) 0.016(10) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Os N2 76.58(12) . . ?
N1 Os C3 119.41(15) . . ?
N2 Os C3 93.79(14) . . ?
N1 Os C2 156.81(15) . . ?
N2 Os C2 96.92(14) . . ?
C3 Os C2 37.97(16) . . ?
N1 Os C5 96.30(14) . . ?
N2 Os C5 154.09(14) . . ?
C3 Os C5 67.71(16) . . ?
C2 Os C5 79.78(15) . . ?
N1 Os C6 122.08(14) . . ?
N2 Os C6 161.08(13) . . ?
C3 Os C6 79.90(15) . . ?
C2 Os C6 67.16(15) . . ?
C5 Os C6 37.16(15) . . ?
N1 Os C4 94.68(15) . . ?
N2 Os C4 117.05(14) . . ?
C3 Os C4 37.60(17) . . ?
C2 Os C4 68.15(17) . . ?
C5 Os C4 37.82(16) . . ?
C6 Os C4 67.81(15) . . ?
N1 Os C1 159.77(14) . . ?
N2 Os C1 123.02(13) . . ?
C3 Os C1 68.01(16) . . ?
C2 Os C1 36.89(16) . . ?
C5 Os C1 68.21(15) . . ?
C6 Os C1 38.11(14) . . ?
C4 Os C1 81.03(15) . . ?
N1 Os Cl 84.02(9) . . ?
N2 Os Cl 86.29(8) . . ?
C3 Os Cl 155.97(13) . . ?
C2 Os Cl 118.12(12) . . ?
C5 Os Cl 118.11(12) . . ?
C6 Os Cl 92.33(10) . . ?
C4 Os Cl 155.75(12) . . ?
C1 Os Cl 91.84(11) . . ?
C15 N1 C11 118.9(3) . . ?
C15 N1 Os 117.1(2) . . ?
C11 N1 Os 124.0(3) . . ?
C17 N2 C16 119.2(3) . . ?
C17 N2 Os 127.4(2) . . ?
C16 N2 Os 113.3(2) . . ?
C17 N3 C18 127.8(3) . . ?
C17 N3 H3N 114(3) . . ?
C18 N3 H3N 118(3) . . ?
C17 N4 C25 124.1(3) . . ?
C17 N4 H4N 111(3) . . ?
C25 N4 H4N 120(3) . . ?
C2 C1 C6 117.6(4) . . ?
C2 C1 C7 121.6(4) . . ?
C6 C1 C7 120.7(4) . . ?
C2 C1 Os 70.5(2) . . ?
C6 C1 Os 70.1(2) . . ?
C7 C1 Os 128.9(3) . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 Os 72.6(2) . . ?
C3 C2 Os 70.1(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
Os C2 H2 130.8 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 Os 72.7(2) . . ?
C2 C3 Os 71.9(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
Os C3 H3 128.2 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C8B 102.9(6) . . ?
C5 C4 C8B 138.6(7) . . ?
C3 C4 C8A 129.2(5) . . ?
C5 C4 C8A 112.9(5) . . ?
C3 C4 Os 69.7(2) . . ?
C5 C4 Os 70.5(2) . . ?
C8B C4 Os 135.7(6) . . ?
C8A C4 Os 128.6(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 Os 71.5(2) . . ?
C4 C5 Os 71.6(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
Os C5 H5 129.8 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 Os 71.3(2) . . ?
C1 C6 Os 71.7(2) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
Os C6 H6 130.1 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10A C8A C9A 108.8(7) . . ?
C10A C8A C4 112.2(6) . . ?
C9A C8A C4 105.2(6) . . ?
C10A C8A H8A 110.2 . . ?
C9A C8A H8A 110.2 . . ?
C4 C8A H8A 110.2 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C10B C8B C4 106.7(11) . . ?
C10B C8B C9B 111.0(11) . . ?
C4 C8B C9B 108.3(9) . . ?
C10B C8B H8B 110.2 . . ?
C4 C8B H8B 110.2 . . ?
C9B C8B H8B 110.2 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N1 C11 C12 121.5(4) . . ?
N1 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N1 C15 C14 121.6(4) . . ?
N1 C15 C16 116.0(3) . . ?
C14 C15 C16 122.4(4) . . ?
N2 C16 C15 108.9(3) . . ?
N2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 N3 119.5(3) . . ?
N2 C17 N4 123.0(3) . . ?
N3 C17 N4 117.4(3) . . ?
C19 C18 C23 118.8(3) . . ?
C19 C18 N3 117.5(3) . . ?
C23 C18 N3 123.7(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.5(3) . . ?
C20 C21 C24 121.4(3) . . ?
C22 C21 C24 121.1(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.9(4) . . ?
C30 C25 N4 121.5(3) . . ?
C26 C25 N4 118.5(3) . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.0(4) . . ?
C27 C28 C31 121.7(4) . . ?
C29 C28 C31 120.3(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1 Sb F4 90.50(12) . . ?
F1 Sb F2 179.84(14) . . ?
F4 Sb F2 89.63(12) . . ?
F1 Sb F5 90.09(14) . . ?
F4 Sb F5 91.05(12) . . ?
F2 Sb F5 90.00(13) . . ?
F1 Sb F6 90.29(12) . . ?
F4 Sb F6 90.39(11) . . ?
F2 Sb F6 89.61(12) . . ?
F5 Sb F6 178.51(12) . . ?
F1 Sb F3 90.41(12) . . ?
F4 Sb F3 179.02(11) . . ?
F2 Sb F3 89.45(12) . . ?
F5 Sb F3 89.31(12) . . ?
F6 Sb F3 89.25(11) . . ?
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
Os N1 2.092(3) . ?
Os N2 2.106(3) . ?
Os C3 2.164(4) . ?
Os C2 2.187(4) . ?
Os C5 2.190(4) . ?
Os C6 2.192(4) . ?
Os C4 2.204(4) . ?
Os C1 2.213(4) . ?
Os Cl 2.4230(9) . ?
N1 C15 1.349(5) . ?
N1 C11 1.351(5) . ?
N2 C17 1.302(4) . ?
N2 C16 1.469(5) . ?
N3 C17 1.362(4) . ?
N3 C18 1.411(4) . ?
N3 H3N 0.863(18) . ?
N4 C17 1.371(5) . ?
N4 C25 1.424(5) . ?
N4 H4N 0.846(18) . ?
C1 C2 1.392(6) . ?
C1 C6 1.438(5) . ?
C1 C7 1.499(6) . ?
C2 C3 1.416(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(6) . ?
C4 C8B 1.537(13) . ?
C4 C8A 1.555(8) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8A C10A 1.506(10) . ?
C8A C9A 1.535(11) . ?
C8A H8A 1.0000 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B C10B 1.48(2) . ?
C8B C9B 1.560(18) . ?
C8B H8B 1.0000 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.501(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.388(5) . ?
C18 C23 1.393(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C24 1.509(5) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.388(5) . ?
C25 C26 1.392(5) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(6) . ?
C28 C31 1.516(6) . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Sb F1 1.864(2) . ?
Sb F4 1.869(2) . ?
Sb F2 1.870(2) . ?
Sb F5 1.870(3) . ?
Sb F6 1.875(2) . ?
Sb F3 1.883(2) . ?
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
C6 C1 C2 C3 -1.2(6) . . . . ?
C7 C1 C2 C3 176.9(4) . . . . ?
Os C1 C2 C3 52.5(4) . . . . ?
C6 C1 C2 Os -53.7(3) . . . . ?
C7 C1 C2 Os 124.4(4) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
Os C2 C3 C4 55.8(4) . . . . ?
C1 C2 C3 Os -53.6(4) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
Os C3 C4 C5 53.3(3) . . . . ?
C2 C3 C4 C8B 170.4(6) . . . . ?
Os C3 C4 C8B -134.3(6) . . . . ?
C2 C3 C4 C8A -179.1(5) . . . . ?
Os C3 C4 C8A -123.8(5) . . . . ?
C2 C3 C4 Os -55.4(4) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C8B C4 C5 C6 -167.6(9) . . . . ?
C8A C4 C5 C6 178.7(4) . . . . ?
Os C4 C5 C6 54.0(3) . . . . ?
C3 C4 C5 Os -52.9(3) . . . . ?
C8B C4 C5 Os 138.3(9) . . . . ?
C8A C4 C5 Os 124.7(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
Os C5 C6 C1 53.8(3) . . . . ?
C4 C5 C6 Os -54.1(3) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C7 C1 C6 C5 -177.9(4) . . . . ?
Os C1 C6 C5 -53.6(3) . . . . ?
C2 C1 C6 Os 53.9(3) . . . . ?
C7 C1 C6 Os -124.2(4) . . . . ?
C3 C4 C8A C10A 30.6(8) . . . . ?
C5 C4 C8A C10A -146.6(5) . . . . ?
Os C4 C8A C10A -63.8(8) . . . . ?
C3 C4 C8A C9A -87.5(7) . . . . ?
C5 C4 C8A C9A 95.3(6) . . . . ?
Os C4 C8A C9A 178.1(5) . . . . ?
C3 C4 C8B C10B 147.1(9) . . . . ?
C5 C4 C8B C10B -43.1(14) . . . . ?
Os C4 C8B C10B 73.1(13) . . . . ?
C3 C4 C8B C9B -93.3(9) . . . . ?
C5 C4 C8B C9B 76.5(13) . . . . ?
Os C4 C8B C9B -167.3(6) . . . . ?
C15 N1 C11 C12 -3.2(6) . . . . ?
Os N1 C11 C12 174.8(3) . . . . ?
N1 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C11 N1 C15 C14 4.4(5) . . . . ?
Os N1 C15 C14 -173.7(3) . . . . ?
C11 N1 C15 C16 -177.5(3) . . . . ?
Os N1 C15 C16 4.3(4) . . . . ?
C13 C14 C15 N1 -2.5(6) . . . . ?
C13 C14 C15 C16 179.6(4) . . . . ?
C17 N2 C16 C15 146.0(3) . . . . ?
Os N2 C16 C15 -30.1(4) . . . . ?
N1 C15 C16 N2 16.9(5) . . . . ?
C14 C15 C16 N2 -165.1(3) . . . . ?
C16 N2 C17 N3 -164.4(3) . . . . ?
Os N2 C17 N3 11.1(5) . . . . ?
C16 N2 C17 N4 11.1(5) . . . . ?
Os N2 C17 N4 -173.3(3) . . . . ?
C18 N3 C17 N2 -149.1(4) . . . . ?
C18 N3 C17 N4 35.0(5) . . . . ?
C25 N4 C17 N2 49.3(5) . . . . ?
C25 N4 C17 N3 -135.0(4) . . . . ?
C17 N3 C18 C19 -166.3(4) . . . . ?
C17 N3 C18 C23 16.6(6) . . . . ?
C23 C18 C19 C20 -2.6(6) . . . . ?
N3 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 -2.3(6) . . . . ?
C19 C20 C21 C22 4.9(6) . . . . ?
C19 C20 C21 C24 -174.5(3) . . . . ?
C20 C21 C22 C23 -2.7(6) . . . . ?
C24 C21 C22 C23 176.7(3) . . . . ?
C21 C22 C23 C18 -2.1(6) . . . . ?
C19 C18 C23 C22 4.7(5) . . . . ?
N3 C18 C23 C22 -178.2(3) . . . . ?
C17 N4 C25 C30 26.6(5) . . . . ?
C17 N4 C25 C26 -155.2(3) . . . . ?
C30 C25 C26 C27 0.4(6) . . . . ?
N4 C25 C26 C27 -177.8(3) . . . . ?
C25 C26 C27 C28 -0.6(6) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C26 C27 C28 C31 -179.1(4) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C31 C28 C29 C30 179.9(4) . . . . ?
C28 C29 C30 C25 -0.9(6) . . . . ?
C26 C25 C30 C29 0.4(6) . . . . ?
N4 C25 C30 C29 178.5(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 147 49 ' '
