#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:10:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179655 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/08/4510860.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_4510860
loop_
_publ_author_name
'Eckshtain-Levi, Meital'
'Yufit, Dmitry'
'Shimon, Linda J. W.'
'Kirillov, Alexander M.'
'Benisvy, Laurent'
_publ_section_title
;
 Os(VI)O2/K Metal--Organic Frameworks: Infinite Chain, Grid, and Porous
 Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2703
_journal_paper_doi               10.1021/cg4016178
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
;
C17 H24 K N O5 Os, 0.5(H2 O), 0.25(C6 H14), 0.5(C3 H6 O), 
0.25(C H4 O),  0.5(OH), 0.125 (O)
;
_chemical_formula_sum            'C20.25 H33 K N O6.88 Os'
_chemical_formula_weight         629.78
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.569(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.5483(15)
_cell_length_b                   10.6845(5)
_cell_length_c                   27.5819(11)
_cell_measurement_reflns_used    84777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.49
_cell_volume                     9706.4(7)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KappaApex2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            79452
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.464
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         12911
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                11171
_reflns_number_total             12911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4016178_si_001.cif
_cod_data_source_block           Os1_oslha
_cod_depositor_comments
'Adding full bibliography for 4510860--4510862.cif.'
_cod_database_code               4510860
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Others
 Fixed Sof: C15B(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16B(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C17B(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C28(0.6) H28A(0.6)
 H28B(0.6) H28C(0.6) C29(0.6) H29A(0.6) H29B(0.6) H29C(0.6) C30(0.6) H30A(0.6)
 H30B(0.6) H30C(0.6) C28A(0.4) H28D(0.4) H28E(0.4) H28F(0.4) C29A(0.4)
 H29D(0.4) H29E(0.4) H29F(0.4) C30A(0.4) H30D(0.4) H30E(0.4) H30F(0.4)
 H1SD(0.5) H1SE(0.5) H1SF(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C3SB(0.5)
 H3SA(0.5) H3SB(0.5) O2S(0.3) H2S(0.3) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
 C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C16A(0.5) H16D(0.5) H16E(0.5)
 H16F(0.5) C2SB(0.5) H2SA(0.5) H2SB(0.5) C2SA(0.5) H2SC(0.5) H2SD(0.5)
 C3SA(0.5) H3SC(0.5) H3SD(0.5) O1S(0.2) H1S(0.2) O3S(0.25) C4S(0.2) H4SA(0.2)
 H4SB(0.2) H4SC(0.2) C5S(0.3) H5SA(0.3) H5SB(0.3) H5SC(0.3)
 Fixed Uiso: H4(0.03) H3(0.021) H5(0.019) H8A(0.033) H8B(0.033) H9A(0.031)
 H9B(0.031) H11A(0.037) H11B(0.037) H11C(0.037) H12A(0.039) H12B(0.039)
 H12C(0.039) H13A(0.036) H13B(0.036) H13C(0.036) H15A(0.053) H15B(0.053)
 H15C(0.053) H16A(0.066) H16B(0.066) H16C(0.066) H17A(0.015) H17B(0.015)
 H17C(0.015) H20(0.021) H22(0.02) H25A(0.025) H25B(0.025) H26A(0.024)
 H26B(0.024) H28A(0.055) H28B(0.055) H28C(0.055) H29A(0.058) H29B(0.058)
 H29C(0.058) H30A(0.055) H30B(0.055) H30C(0.055) H32A(0.037) H32B(0.037)
 H32C(0.037) H33A(0.036) H33B(0.036) H33C(0.036) H34A(0.038) H34B(0.038)
 H34C(0.038) H36A(0.05) H36B(0.05) H36C(0.05) H37A(0.06) H37B(0.06) H37C(0.06)
 H14A(0.073) H14B(0.073) H28D(0.048) H28E(0.048) H28F(0.048) H29D(0.065)
 H29E(0.065) H29F(0.065) H30D(0.068) H30E(0.068) H30F(0.068) H1SD(0.146)
 H1SE(0.146) H1SF(0.146) H1SA(0.146) H1SB(0.146) H1SC(0.146) H3SA(0.053)
 H3SB(0.053) H2S(0.048) H15D(0.05) H15E(0.05) H15F(0.05) H17D(0.084)
 H17E(0.084) H17F(0.084) H16D(0.039) H16E(0.039) H16F(0.039) H2SA(0.067)
 H2SB(0.067) H2SC(0.087) H2SD(0.087) H3SC(0.079) H3SD(0.079) H1S(0.052)
 H4SA(0.067) H4SB(0.067) H4SC(0.067) H5SA(0.067) H5SB(0.067) H5SC(0.067)
 Fixed X: H4(0.6516) H3(0.5588) H5(0.6776) H8A(0.7806) H8B(0.7754) H9A(0.801)
 H9B(0.7678) H11A(0.5286) H11B(0.5767) H11C(0.5479) H12A(0.4929) H12B(0.51)
 H12C(0.5162) H13A(0.5859) H13B(0.5377) H13C(0.5592) H15A(0.667) H15B(0.6394)
 H15C(0.6588) H16A(0.5732) H16B(0.5907) H16C(0.62) H17A(0.5657) H17B(0.5613)
 H17C(0.5449) H20(0.8561) H22(0.9159) H25A(0.7222) H25B(0.7331) H26A(0.6682)
 H26B(0.6794) H28A(0.9665) H28B(0.9868) H28C(0.9711) H29A(0.9328) H29B(0.9513)
 H29C(0.9032) H30A(0.8913) H30B(0.9391) H30C(0.9151) H32A(0.9297) H32B(0.8988)
 H32C(0.9044) H33A(0.8585) H33B(0.9058) H33C(0.881) H34A(0.8244) H34B(0.8074)
 H34C(0.8335) H36A(0.8704) H36B(0.8612) H36C(0.905) H37A(0.9033) H37B(0.897)
 H37C(0.8635) H14A(0.6405) H14B(0.6292) H28D(0.9712) H28E(0.98) H28F(0.9545)
 H29D(0.8939) H29E(0.9274) H29F(0.8856) H30D(0.9138) H30E(0.9558) H30F(0.9528)
 H1SD(0.4708) H1SE(0.4853) H1SF(0.5182) H1SA(0.4834) H1SB(0.472) H1SC(0.5186)
 H3SA(0.4758) H3SB(0.5237) H2S(0.9312) H15D(0.6667) H15E(0.633) H15F(0.6405)
 H17D(0.587) H17E(0.5719) H17F(0.5521) H16D(0.5861) H16E(0.6067) H16F(0.6345)
 H2SA(0.4618) H2SB(0.5094) H2SC(0.509) H2SD(0.4621) H3SC(0.4805) H3SD(0.5277)
 H1S(0.9285) H4SA(0.944) H4SB(0.9655) H4SC(0.9909) H5SA(0.9915) H5SB(1.0009)
 H5SC(0.9798)
 Fixed Y: H4(0.5784) H3(0.355) H5(0.3825) H8A(0.4046) H8B(0.544) H9A(0.424)
 H9B(0.3166) H11A(0.5819) H11B(0.5975) H11C(0.6217) H12A(0.4059) H12B(0.4467)
 H12C(0.3062) H13A(0.3701) H13B(0.3699) H13C(0.2626) H15A(0.2566) H15B(0.2898)
 H15C(0.3997) H16A(0.159) H16B(0.1365) H16C(0.1236) H17A(0.456) H17B(0.337)
 H17C(0.3305) H20(0.456) H22(0.267) H25A(0.5991) H25B(0.722) H26A(0.6705)
 H26B(0.525) H28A(0.4569) H28B(0.3367) H28C(0.3298) H29A(0.1375) H29B(0.1432)
 H29C(0.1322) H30A(0.3214) H30B(0.3285) H30C(0.4502) H32A(0.2444) H32B(0.1348)
 H32C(0.1737) H33A(0.4755) H33B(0.447) H33C(0.3808) H34A(0.1657) H34B(0.2971)
 H34C(0.2095) H36A(0.4415) H36B(0.3531) H36C(0.416) H37A(0.6714) H37B(0.6581)
 H37C(0.728) H14A(0.7989) H14B(0.7254) H28D(0.3329) H28E(0.263) H28F(0.194)
 H29D(0.1882) H29E(0.2558) H29F(0.3257) H30D(0.5109) H30E(0.4527) H30F(0.5141)
 H1SD(0.022) H1SE(0.1632) H1SF(0.0553) H1SA(0.0442) H1SB(0.1536) H1SC(0.1193)
 H3SA(-0.0742) H3SB(-0.0498) H2S(0.6946) H15D(0.3364) H15E(0.349) H15F(0.462)
 H17D(0.4766) H17E(0.3537) H17F(0.3913) H16D(0.147) H16E(0.1491) H16F(0.1497)
 H2SA(0.1412) H2SB(0.1743) H2SC(-0.0825) H2SD(-0.0507) H3SC(0.1126)
 H3SD(0.0842) H1S(0.9349) H4SA(0.7401) H4SB(0.7665) H4SC(0.7797) H5SA(0.7552)
 H5SB(0.7419) H5SC(0.8662)
 Fixed Z: H4(0.3331) H3(0.5243) H5(0.6008) H8A(0.5284) H8B(0.5054) H9A(0.4514)
 H9B(0.4478) H11A(0.385) H11B(0.4084) H11C(0.4432) H12A(0.4075) H12B(0.4659)
 H12C(0.4495) H13A(0.3811) H13B(0.3562) H13C(0.3956) H15A(0.6612) H15B(0.6967)
 H15C(0.6721) H16A(0.5804) H16B(0.6404) H16C(0.6055) H17A(0.6184) H17B(0.6516)
 H17C(0.5909) H20(0.7324) H22(0.8582) H25A(0.6953) H25B(0.7304) H26A(0.729)
 H26B(0.7379) H28A(0.8028) H28B(0.7858) H28C(0.8348) H29A(0.8029) H29B(0.7563)
 H29C(0.7457) H30A(0.6931) H30B(0.7015) H30C(0.7104) H32A(0.9384) H32B(0.9124)
 H32C(0.9701) H33A(0.9456) H33B(0.9568) H33C(0.9901) H34A(0.8973) H34B(0.91)
 H34C(0.9551) H36A(0.5413) H36B(0.5833) H36C(0.5938) H37A(0.6347) H37B(0.575)
 H37C(0.5945) H14A(0.2749) H14B(0.3117) H28D(0.8282) H28E(0.7813) H28F(0.8131)
 H29D(0.7204) H29E(0.7003) H29F(0.6964) H30D(0.7297) H30E(0.7273) H30F(0.779)
 H1SD(0.6073) H1SE(0.6215) H1SF(0.6251) H1SA(0.6337) H1SB(0.5921) H1SC(0.6195)
 H3SA(0.525) H3SB(0.5496) H2S(0.7048) H15D(0.6671) H15E(0.6958) H15F(0.6617)
 H17D(0.6402) H17E(0.6623) H17F(0.6039) H16D(0.5916) H16E(0.652) H16F(0.6149)
 H2SA(0.5288) H2SB(0.5467) H2SC(0.5767) H2SD(0.5501) H3SC(0.5028) H3SD(0.5302)
 H1S(0.7199) H4SA(0.7179) H4SB(0.777) H4SC(0.7374) H5SA(0.7143) H5SB(0.7746)
 H5SC(0.7463)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.688681(4) 0.474937(11) 0.421093(4) 0.01369(3) Uani 1 1 d . . .
O1 O 0.68341(7) 0.3183(2) 0.40324(8) 0.0194(5) Uani 1 1 d . . .
O2 O 0.63666(7) 0.4814(2) 0.43597(8) 0.0172(4) Uani 1 1 d . . .
O3 O 0.69273(7) 0.6381(2) 0.42055(9) 0.0218(5) Uani 1 1 d . . .
O4 O 0.65279(7) 0.4985(2) 0.34120(8) 0.0203(5) Uani 1 1 d . . .
H4 H 0.6516 0.5784 0.3331 0.030 Uiso 1 1 d R . .
N1 N 0.72181(8) 0.4502(3) 0.49142(10) 0.0181(6) Uani 1 1 d . . .
O5 O 0.74484(7) 0.4719(2) 0.40816(8) 0.0190(5) Uani 1 1 d . . .
C1 C 0.63215(9) 0.4412(3) 0.48008(11) 0.0136(6) Uani 1 1 d . . .
C2 C 0.59175(9) 0.4138(3) 0.47985(12) 0.0153(6) Uani 1 1 d . . .
C3 C 0.58569(10) 0.3747(3) 0.52463(12) 0.0172(6) Uani 1 1 d . . .
H3 H 0.5588 0.3550 0.5243 0.021 Uiso 1 1 calc R . .
C4 C 0.61701(10) 0.3623(3) 0.57059(12) 0.0161(6) Uani 1 1 d . A .
C5 C 0.65586(10) 0.3900(3) 0.57012(12) 0.0158(6) Uani 1 1 d . . .
H5 H 0.6776 0.3825 0.6008 0.019 Uiso 1 1 calc R . .
C6 C 0.66430(9) 0.4290(3) 0.52570(11) 0.0137(6) Uani 1 1 d . . .
C7 C 0.70804(10) 0.4540(3) 0.53264(11) 0.0156(6) Uani 1 1 d . . .
C8 C 0.76573(10) 0.4566(4) 0.49892(13) 0.0277(8) Uani 1 1 d . . .
H8A H 0.7806 0.4046 0.5284 0.033 Uiso 1 1 calc R . .
H8B H 0.7754 0.5440 0.5054 0.033 Uiso 1 1 calc R . .
C9 C 0.77265(10) 0.4080(4) 0.45079(12) 0.0255(8) Uani 1 1 d . . .
H9A H 0.8010 0.4240 0.4514 0.031 Uiso 1 1 calc R . .
H9B H 0.7678 0.3166 0.4478 0.031 Uiso 1 1 calc R . .
C10 C 0.55549(9) 0.4320(3) 0.43120(12) 0.0162(6) Uani 1 1 d . . .
C11 C 0.55185(11) 0.5709(3) 0.41553(14) 0.0245(7) Uani 1 1 d . . .
H11A H 0.5286 0.5819 0.3850 0.037 Uiso 1 1 calc R . .
H11B H 0.5767 0.5975 0.4084 0.037 Uiso 1 1 calc R . .
H11C H 0.5479 0.6217 0.4432 0.037 Uiso 1 1 calc R . .
C12 C 0.51498(10) 0.3943(3) 0.43924(14) 0.0257(7) Uani 1 1 d . . .
H12A H 0.4929 0.4059 0.4075 0.039 Uiso 1 1 calc R . .
H12B H 0.5100 0.4467 0.4659 0.039 Uiso 1 1 calc R . .
H12C H 0.5162 0.3062 0.4495 0.039 Uiso 1 1 calc R . .
C13 C 0.55997(10) 0.3513(3) 0.38702(13) 0.0242(7) Uani 1 1 d . . .
H13A H 0.5859 0.3701 0.3811 0.036 Uiso 1 1 calc R . .
H13B H 0.5377 0.3699 0.3562 0.036 Uiso 1 1 calc R . .
H13C H 0.5592 0.2626 0.3956 0.036 Uiso 1 1 calc R . .
C14 C 0.60817(10) 0.3162(3) 0.61869(13) 0.0214(7) Uani 1 1 d . . .
C15B C 0.6470(3) 0.3155(8) 0.6667(3) 0.0353(19) Uiso 0.50 1 d P A 2
H15A H 0.6670 0.2566 0.6612 0.053 Uiso 0.50 1 calc PR A 2
H15B H 0.6394 0.2898 0.6967 0.053 Uiso 0.50 1 calc PR A 2
H15C H 0.6588 0.3997 0.6721 0.053 Uiso 0.50 1 calc PR A 2
C16B C 0.5969(4) 0.1694(10) 0.6104(4) 0.044(3) Uiso 0.50 1 d P A 2
H16A H 0.5732 0.1590 0.5804 0.066 Uiso 0.50 1 calc PR A 2
H16B H 0.5907 0.1365 0.6404 0.066 Uiso 0.50 1 calc PR A 2
H16C H 0.6200 0.1236 0.6055 0.066 Uiso 0.50 1 calc PR A 2
C17B C 0.5662(2) 0.3643(5) 0.6200(2) 0.0098(12) Uiso 0.50 1 d P A 2
H17A H 0.5657 0.4560 0.6184 0.015 Uiso 0.50 1 calc PR A 2
H17B H 0.5613 0.3370 0.6516 0.015 Uiso 0.50 1 calc PR A 2
H17C H 0.5449 0.3305 0.5909 0.015 Uiso 0.50 1 calc PR A 2
Os2 Os 0.754240(4) 0.546493(10) 0.834221(4) 0.01254(3) Uani 1 1 d . . .
O6 O 0.80832(7) 0.46719(19) 0.86516(8) 0.0161(4) Uani 1 1 d . . .
O7 O 0.77314(7) 0.6936(2) 0.85606(9) 0.0202(5) Uani 1 1 d . . .
O8 O 0.73078(7) 0.4001(2) 0.82436(8) 0.0184(5) Uani 1 1 d . . .
O9 O 0.69917(7) 0.62853(19) 0.80080(8) 0.0162(4) Uani 1 1 d . . .
N2 N 0.76091(8) 0.5637(2) 0.76634(9) 0.0160(5) Uani 1 1 d . . .
C18 C 0.83235(9) 0.4286(3) 0.83836(11) 0.0137(6) Uani 1 1 d . . .
C19 C 0.82797(10) 0.4637(3) 0.78752(11) 0.0148(6) Uani 1 1 d . . .
C20 C 0.85853(10) 0.4292(3) 0.76604(12) 0.0176(6) Uani 1 1 d . . .
H20 H 0.8561 0.4560 0.7324 0.021 Uiso 1 1 calc R . .
C21 C 0.89174(10) 0.3588(3) 0.79137(12) 0.0198(7) Uani 1 1 d . B .
C22 C 0.89368(9) 0.3184(3) 0.84042(12) 0.0171(6) Uani 1 1 d . . .
H22 H 0.9159 0.2670 0.8582 0.020 Uiso 1 1 calc R . .
C23 C 0.86521(9) 0.3487(3) 0.86446(11) 0.0143(6) Uani 1 1 d . . .
C24 C 0.79354(10) 0.5355(3) 0.75251(11) 0.0160(6) Uani 1 1 d . . .
C25 C 0.72682(10) 0.6315(3) 0.73019(12) 0.0212(7) Uani 1 1 d . . .
H25A H 0.7222 0.5991 0.6953 0.025 Uiso 1 1 calc R . .
H25B H 0.7331 0.7220 0.7304 0.025 Uiso 1 1 calc R . .
C26 C 0.68974(10) 0.6110(3) 0.74692(11) 0.0199(7) Uani 1 1 d . . .
H26A H 0.6682 0.6705 0.7290 0.024 Uiso 1 1 calc R . .
H26B H 0.6794 0.5250 0.7379 0.024 Uiso 1 1 calc R . .
C27 C 0.92472(11) 0.3233(5) 0.76746(14) 0.0373(10) Uani 1 1 d . . .
C28 C 0.9659(2) 0.3654(7) 0.8006(3) 0.0369(16) Uiso 0.60 1 d P B 1
H28A H 0.9665 0.4569 0.8028 0.055 Uiso 0.60 1 calc PR B 1
H28B H 0.9868 0.3367 0.7858 0.055 Uiso 0.60 1 calc PR B 1
H28C H 0.9711 0.3298 0.8348 0.055 Uiso 0.60 1 calc PR B 1
C29 C 0.9284(2) 0.1681(6) 0.7682(3) 0.0388(16) Uiso 0.60 1 d P B 1
H29A H 0.9328 0.1375 0.8029 0.058 Uiso 0.60 1 calc PR B 1
H29B H 0.9513 0.1432 0.7563 0.058 Uiso 0.60 1 calc PR B 1
H29C H 0.9032 0.1322 0.7457 0.058 Uiso 0.60 1 calc PR B 1
C30 C 0.9169(2) 0.3588(6) 0.7136(3) 0.0364(15) Uiso 0.60 1 d P B 1
H30A H 0.8913 0.3214 0.6931 0.055 Uiso 0.60 1 calc PR B 1
H30B H 0.9391 0.3285 0.7015 0.055 Uiso 0.60 1 calc PR B 1
H30C H 0.9151 0.4502 0.7104 0.055 Uiso 0.60 1 calc PR B 1
C31 C 0.86925(10) 0.3014(3) 0.91816(12) 0.0166(6) Uani 1 1 d . . .
C32 C 0.90367(11) 0.2048(3) 0.93644(13) 0.0247(7) Uani 1 1 d . . .
H32A H 0.9297 0.2444 0.9384 0.037 Uiso 1 1 calc R . .
H32B H 0.8988 0.1348 0.9124 0.037 Uiso 1 1 calc R . .
H32C H 0.9044 0.1737 0.9701 0.037 Uiso 1 1 calc R . .
C33 C 0.87956(11) 0.4111(3) 0.95613(12) 0.0240(7) Uani 1 1 d . . .
H33A H 0.8585 0.4755 0.9456 0.036 Uiso 1 1 calc R . .
H33B H 0.9058 0.4470 0.9568 0.036 Uiso 1 1 calc R . .
H33C H 0.8810 0.3808 0.9901 0.036 Uiso 1 1 calc R . .
C34 C 0.83009(11) 0.2378(3) 0.92027(14) 0.0253(8) Uani 1 1 d . . .
H34A H 0.8244 0.1657 0.8973 0.038 Uiso 1 1 d R . .
H34B H 0.8074 0.2971 0.9100 0.038 Uiso 1 1 d R . .
H34C H 0.8335 0.2095 0.9551 0.038 Uiso 1 1 d R . .
K1 K 0.78860(2) 0.35159(6) 0.64948(3) 0.01744(14) Uani 1 1 d . . .
O11 O 0.73240(7) 0.4714(2) 0.57573(8) 0.0176(5) Uani 1 1 d . . .
O12 O 0.79489(7) 0.5639(2) 0.70883(8) 0.0211(5) Uani 1 1 d . . .
O13 O 0.83362(8) 0.5299(2) 0.61859(11) 0.0323(6) Uani 1 1 d . . .
C35 C 0.86179(11) 0.5383(3) 0.60076(14) 0.0240(7) Uani 1 1 d . . .
C36 C 0.87577(13) 0.4278(3) 0.57785(16) 0.0334(9) Uani 1 1 d . . .
H36A H 0.8704 0.4415 0.5413 0.050 Uiso 1 1 calc R . .
H36B H 0.8612 0.3531 0.5833 0.050 Uiso 1 1 calc R . .
H36C H 0.9050 0.4160 0.5938 0.050 Uiso 1 1 calc R . .
C37 C 0.88343(14) 0.6601(4) 0.60132(17) 0.0400(10) Uani 1 1 d . . .
H37A H 0.9033 0.6714 0.6347 0.060 Uiso 1 1 d . . .
H37B H 0.8970 0.6581 0.5750 0.060 Uiso 1 1 d . . .
H37C H 0.8635 0.7280 0.5945 0.060 Uiso 1 1 d . . .
K2 K 0.72919(2) 0.80922(6) 0.37899(3) 0.02026(15) Uani 1 1 d . . .
O14 O 0.64802(10) 0.7379(3) 0.29697(11) 0.0485(8) Uani 1 1 d . . .
H14A H 0.6405 0.7989 0.2749 0.073 Uiso 1 1 d R . .
H14B H 0.6292 0.7254 0.3117 0.073 Uiso 1 1 d R . .
C28A C 0.9602(3) 0.2748(9) 0.7999(4) 0.032(2) Uiso 0.40 1 d P B 2
H28D H 0.9712 0.3329 0.8282 0.048 Uiso 0.40 1 calc PR B 2
H28E H 0.9800 0.2630 0.7813 0.048 Uiso 0.40 1 calc PR B 2
H28F H 0.9545 0.1940 0.8131 0.048 Uiso 0.40 1 calc PR B 2
C29A C 0.9064(4) 0.2687(11) 0.7170(4) 0.043(3) Uiso 0.40 1 d P B 2
H29D H 0.8939 0.1882 0.7204 0.065 Uiso 0.40 1 calc PR B 2
H29E H 0.9274 0.2558 0.7003 0.065 Uiso 0.40 1 calc PR B 2
H29F H 0.8856 0.3257 0.6964 0.065 Uiso 0.40 1 calc PR B 2
C30A C 0.9382(4) 0.4654(10) 0.7489(5) 0.045(3) Uiso 0.40 1 d P B 2
H30D H 0.9138 0.5109 0.7297 0.068 Uiso 0.40 1 calc PR B 2
H30E H 0.9558 0.4527 0.7273 0.068 Uiso 0.40 1 calc PR B 2
H30F H 0.9528 0.5141 0.7790 0.068 Uiso 0.40 1 calc PR B 2
C1S C 0.4910(2) 0.0853(6) 0.6062(3) 0.097(2) Uani 1 1 d D . .
H1SD H 0.4708 0.0220 0.6073 0.146 Uiso 0.50 1 calc PR C 2
H1SE H 0.4853 0.1632 0.6215 0.146 Uiso 0.50 1 calc PR C 2
H1SF H 0.5182 0.0553 0.6251 0.146 Uiso 0.50 1 calc PR C 2
H1SA H 0.4834 0.0442 0.6337 0.146 Uiso 0.50 1 calc PR C 1
H1SB H 0.4720 0.1536 0.5921 0.146 Uiso 0.50 1 calc PR C 1
H1SC H 0.5186 0.1193 0.6195 0.146 Uiso 0.50 1 calc PR C 1
C3SB C 0.4981(3) -0.0139(8) 0.5273(4) 0.044(2) Uiso 0.50 1 d PD . 2
H3SA H 0.4758 -0.0742 0.5250 0.053 Uiso 0.50 1 calc PR . 2
H3SB H 0.5237 -0.0498 0.5496 0.053 Uiso 0.50 1 calc PR . 2
O2S O 0.9417(3) 0.7111(8) 0.7358(3) 0.032(2) Uiso 0.30 1 d PD D -2
H2S H 0.9312 0.6946 0.7048 0.048 Uiso 0.30 1 calc PR D -2
C15A C 0.6399(3) 0.3708(8) 0.6650(3) 0.0336(18) Uiso 0.50 1 d P A 1
H15D H 0.6667 0.3364 0.6671 0.050 Uiso 0.50 1 calc PR A 1
H15E H 0.6330 0.3490 0.6958 0.050 Uiso 0.50 1 calc PR A 1
H15F H 0.6405 0.4620 0.6617 0.050 Uiso 0.50 1 calc PR A 1
C17A C 0.5772(4) 0.3907(11) 0.6324(4) 0.056(3) Uiso 0.50 1 d P A 1
H17D H 0.5870 0.4766 0.6402 0.084 Uiso 0.50 1 calc PR A 1
H17E H 0.5719 0.3537 0.6623 0.084 Uiso 0.50 1 calc PR A 1
H17F H 0.5521 0.3913 0.6039 0.084 Uiso 0.50 1 calc PR A 1
C16A C 0.6089(3) 0.1791(8) 0.6194(4) 0.026(2) Uiso 0.50 1 d P A 1
H16D H 0.5861 0.1470 0.5916 0.039 Uiso 0.50 1 calc PR A 1
H16E H 0.6067 0.1491 0.6520 0.039 Uiso 0.50 1 calc PR A 1
H16F H 0.6345 0.1497 0.6149 0.039 Uiso 0.50 1 calc PR A 1
C2SB C 0.4890(3) 0.1107(9) 0.5485(3) 0.056(3) Uiso 0.50 1 d PD E 2
H2SA H 0.4618 0.1412 0.5288 0.067 Uiso 0.50 1 calc PR E 2
H2SB H 0.5094 0.1743 0.5467 0.067 Uiso 0.50 1 calc PR E 2
C2SA C 0.4897(4) -0.0140(9) 0.5625(4) 0.073(3) Uiso 0.50 1 d PD E 1
H2SC H 0.5090 -0.0825 0.5767 0.087 Uiso 0.50 1 calc PR E 1
H2SD H 0.4621 -0.0507 0.5501 0.087 Uiso 0.50 1 calc PR E 1
C3SA C 0.5004(4) 0.0460(12) 0.5181(4) 0.066(3) Uiso 0.50 1 d PD . 1
H3SC H 0.4805 0.1126 0.5028 0.079 Uiso 0.50 1 calc PR . 1
H3SD H 0.5277 0.0842 0.5302 0.079 Uiso 0.50 1 calc PR . 1
O1S O 0.9535(4) 0.9275(11) 0.7349(5) 0.035(3) Uiso 0.20 1 d PD F 1
H1S H 0.9285 0.9349 0.7199 0.052 Uiso 0.20 1 calc PR F 1
O3S O 0.7589(5) 0.7693(15) 0.4844(6) 0.068(4) Uiso 0.25 1 d P . .
C4S C 0.9642(7) 0.7916(18) 0.7424(10) 0.045(3) Uiso 0.20 1 d PD F 1
H4SA H 0.9440 0.7401 0.7179 0.067 Uiso 0.20 1 d PR F 1
H4SB H 0.9655 0.7665 0.7770 0.067 Uiso 0.20 1 d PR F 1
H4SC H 0.9909 0.7797 0.7374 0.067 Uiso 0.20 1 d PR F 1
C5S C 0.9818(4) 0.7751(15) 0.7434(7) 0.045(3) Uiso 0.30 1 d PD D -2
H5SA H 0.9915 0.7552 0.7143 0.067 Uiso 0.30 1 d PR D -2
H5SB H 1.0009 0.7419 0.7746 0.067 Uiso 0.30 1 d PR D -2
H5SC H 0.9798 0.8662 0.7463 0.067 Uiso 0.30 1 d PR D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Os1 O2 93.95(10) . .
O1 Os1 O3 163.48(10) . .
O1 Os1 O4 81.19(9) . .
O1 Os1 N1 97.53(11) . .
O1 Os1 O5 87.68(10) . .
O2 Os1 O4 86.01(9) . .
O2 Os1 O5 177.64(9) . .
O3 Os1 O2 92.72(10) . .
O3 Os1 O4 84.23(10) . .
O3 Os1 N1 96.84(11) . .
O3 Os1 O5 86.16(10) . .
N1 Os1 O2 95.53(10) . .
N1 Os1 O4 178.08(10) . .
N1 Os1 O5 82.56(10) . .
O5 Os1 O4 95.94(8) . .
Os1 O1 K1 141.35(12) . 7_656
C1 O2 Os1 122.85(19) . .
Os1 O3 K2 137.40(12) . .
Os1 O4 H4 109.7 . .
C7 N1 Os1 125.4(2) . .
C7 N1 C8 119.2(3) . .
C8 N1 Os1 113.9(2) . .
Os1 O5 Os2 125.17(10) . 6_565
C9 O5 Os1 107.09(18) . .
C9 O5 Os2 118.08(19) . 6_565
O2 C1 C2 116.3(3) . .
O2 C1 C6 124.2(3) . .
C6 C1 C2 119.5(3) . .
C1 C2 C10 120.9(3) . .
C3 C2 C1 118.2(3) . .
C3 C2 C10 120.9(3) . .
C2 C3 H3 118.2 . .
C2 C3 C4 123.6(3) . .
C4 C3 H3 118.2 . .
C3 C4 C14 120.8(3) . .
C5 C4 C3 117.3(3) . .
C5 C4 C14 121.8(3) . .
C4 C5 H5 119.0 . .
C4 C5 C6 122.1(3) . .
C6 C5 H5 119.0 . .
C1 C6 C7 126.4(3) . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 114.3(3) . .
N1 C7 C6 119.0(3) . .
O11 C7 N1 119.8(3) . .
O11 C7 C6 121.1(3) . .
N1 C8 H8A 110.3 . .
N1 C8 H8B 110.3 . .
N1 C8 C9 106.9(3) . .
H8A C8 H8B 108.6 . .
C9 C8 H8A 110.3 . .
C9 C8 H8B 110.3 . .
O5 C9 C8 108.0(3) . .
O5 C9 H9A 110.1 . .
O5 C9 H9B 110.1 . .
C8 C9 H9A 110.1 . .
C8 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
C11 C10 C2 109.9(2) . .
C12 C10 C2 112.1(3) . .
C12 C10 C11 107.0(3) . .
C12 C10 C13 106.4(3) . .
C13 C10 C2 111.6(3) . .
C13 C10 C11 109.7(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C4 C14 C15B 112.8(4) . .
C4 C14 C16B 107.0(5) . .
C4 C14 C17B 110.3(3) . .
C15B C14 C16B 102.8(6) . .
C17B C14 C15B 123.2(5) . .
C17B C14 C16B 98.0(5) . .
C15A C14 C4 108.7(4) . .
C15A C14 C15B 23.6(4) . .
C15A C14 C16B 124.8(6) . .
C15A C14 C17B 107.1(5) . .
C17A C14 C4 113.6(5) . .
C17A C14 C15B 106.7(6) . .
C17A C14 C16B 113.5(7) . .
C17A C14 C17B 19.3(5) . .
C17A C14 C15A 88.5(6) . .
C16A C14 C4 109.0(4) . .
C16A C14 C15B 88.7(5) . .
C16A C14 C16B 14.9(6) . .
C16A C14 C17B 110.2(5) . .
C16A C14 C15A 111.5(5) . .
C16A C14 C17A 123.3(7) . .
C14 C15B H15A 109.5 . .
C14 C15B H15B 109.5 . .
C14 C15B H15C 109.5 . .
H15A C15B H15B 109.5 . .
H15A C15B H15C 109.5 . .
H15B C15B H15C 109.5 . .
C14 C16B H16A 109.5 . .
C14 C16B H16B 109.5 . .
C14 C16B H16C 109.5 . .
H16A C16B H16B 109.5 . .
H16A C16B H16C 109.5 . .
H16B C16B H16C 109.5 . .
C14 C17B H17A 109.5 . .
C14 C17B H17B 109.5 . .
C14 C17B H17C 109.5 . .
H17A C17B H17B 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
O5 Os2 K1 77.55(6) 6_566 4_656
O6 Os2 O5 86.91(8) . 6_566
O6 Os2 O9 178.52(9) . .
O6 Os2 K1 133.38(6) . 4_656
O7 Os2 O5 84.44(10) . 6_566
O7 Os2 O6 91.74(10) . .
O7 Os2 O8 166.59(11) . .
O7 Os2 O9 88.27(9) . .
O7 Os2 N2 96.07(11) . .
O7 Os2 K1 43.66(8) . 4_656
O8 Os2 O5 82.60(9) . 6_566
O8 Os2 O6 90.98(9) . .
O8 Os2 O9 89.35(9) . .
O8 Os2 N2 96.78(10) . .
O8 Os2 K1 129.11(8) . 4_656
O9 Os2 O5 94.57(8) . 6_566
O9 Os2 K1 47.03(6) . 4_656
N2 Os2 O5 178.21(10) . 6_566
N2 Os2 O6 94.79(10) . .
N2 Os2 O9 83.74(10) . .
N2 Os2 K1 101.63(7) . 4_656
C18 O6 Os2 123.66(18) . .
Os2 O7 K1 109.84(10) . 4_656
Os2 O8 K2 137.77(11) . 6_566
Os2 O9 K1 99.59(8) . 4_656
C26 O9 Os2 107.49(17) . .
C26 O9 K1 126.12(18) . 4_656
C24 N2 Os2 127.3(2) . .
C24 N2 C25 119.2(3) . .
C25 N2 Os2 112.9(2) . .
O6 C18 C19 124.7(3) . .
O6 C18 C23 116.0(3) . .
C19 C18 C23 119.2(3) . .
C18 C19 C24 127.0(3) . .
C20 C19 C18 118.6(3) . .
C20 C19 C24 114.4(3) . .
C19 C20 H20 118.4 . .
C19 C20 K1 92.94(19) . .
C21 C20 C19 123.2(3) . .
C21 C20 H20 118.4 . .
C21 C20 K1 125.3(2) . .
K1 C20 H20 48.6 . .
C20 C21 C22 116.7(3) . .
C20 C21 C27 122.3(3) . .
C22 C21 C27 121.0(3) . .
C21 C22 H22 118.1 . .
C23 C22 C21 123.9(3) . .
C23 C22 H22 118.1 . .
C18 C23 C31 120.7(3) . .
C22 C23 C18 118.1(3) . .
C22 C23 C31 121.1(3) . .
N2 C24 C19 120.6(3) . .
N2 C24 K1 122.4(2) . .
C19 C24 K1 94.13(17) . .
O12 C24 N2 120.0(3) . .
O12 C24 C19 119.3(3) . .
O12 C24 K1 49.33(15) . .
N2 C25 H25A 110.2 . .
N2 C25 H25B 110.2 . .
N2 C25 C26 107.5(3) . .
H25A C25 H25B 108.5 . .
C26 C25 H25A 110.2 . .
C26 C25 H25B 110.2 . .
O9 C26 C25 110.5(3) . .
O9 C26 H26A 109.5 . .
O9 C26 H26B 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C21 C27 C29 107.9(4) . .
C21 C27 C30A 102.4(5) . .
C28 C27 C21 110.7(4) . .
C28 C27 C29 103.6(4) . .
C28 C27 C30A 68.0(5) . .
C29 C27 C30A 149.5(5) . .
C30 C27 C21 115.9(4) . .
C30 C27 C28 112.7(5) . .
C30 C27 C29 105.0(4) . .
C30 C27 C30A 56.9(5) . .
C28A C27 C21 116.5(5) . .
C28A C27 C28 39.6(5) . .
C28A C27 C29 64.5(5) . .
C28A C27 C30 127.2(6) . .
C28A C27 C29A 120.7(7) . .
C28A C27 C30A 104.9(6) . .
C29A C27 C21 110.2(5) . .
C29A C27 C28 138.8(6) . .
C29A C27 C29 67.9(5) . .
C29A C27 C30 41.5(5) . .
C29A C27 C30A 98.4(6) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
C23 C31 C32 112.0(3) . .
C23 C31 C33 109.9(2) . .
C32 C31 C33 106.9(3) . .
C34 C31 C23 111.1(3) . .
C34 C31 C32 107.1(3) . .
C34 C31 C33 109.7(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.4 . .
C31 C34 H34B 109.9 . .
C31 C34 H34C 109.2 . .
C31 C34 K2 153.0(2) . 6_566
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.4 . .
H34B C34 H34C 109.4 . .
K2 C34 H34A 71.2 6_566 .
K2 C34 H34B 48.9 6_566 .
K2 C34 H34C 95.2 6_566 .
O1 K1 O7 87.36(7) 7_656 4_646
O1 K1 O9 69.74(7) 7_656 4_646
O1 K1 O12 153.99(8) 7_656 .
O1 K1 O13 88.31(8) 7_656 .
O7 K1 O9 58.53(7) 4_646 4_646
O7 K1 O12 117.88(7) 4_646 .
O7 K1 O13 158.43(8) 4_646 .
O9 K1 O12 116.60(7) 4_646 .
O9 K1 O13 138.30(8) 4_646 .
O11 K1 O1 102.07(7) . 7_656
O11 K1 O7 82.87(7) . 4_646
O11 K1 O9 140.30(7) . 4_646
O11 K1 O12 88.11(7) . .
O11 K1 O13 77.40(8) . .
O13 K1 O12 70.43(8) . .
C7 O11 K1 141.29(19) . .
C7 O11 K2 130.10(19) . 7_666
K1 O11 K2 85.63(6) . 7_666
C24 O12 K1 110.52(18) . .
C24 O12 K2 153.8(2) . 7_666
K2 O12 K1 86.13(7) 7_666 .
K1 O13 K2 84.41(7) . 7_666
C35 O13 K1 140.4(2) . .
C35 O13 K2 133.4(2) . 7_666
O13 C35 C36 120.9(3) . .
O13 C35 C37 121.1(3) . .
C36 C35 C37 118.0(3) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 108.9 . .
C35 C37 H37B 108.9 . .
C35 C37 H37C 108.8 . .
H37A C37 H37B 110.2 . .
H37A C37 H37C 110.0 . .
H37B C37 H37C 110.0 . .
O3 K2 O8 76.37(7) . 6_565
O3 K2 O11 127.22(7) . 7_666
O3 K2 O12 132.63(8) . 7_666
O3 K2 O13 86.59(8) . 7_666
O3 K2 O3S 61.5(3) . .
O8 K2 O11 148.76(7) 6_565 7_666
O8 K2 O13 132.10(8) 6_565 7_666
O8 K2 O3S 112.9(3) 6_565 .
O11 K2 O3S 71.9(3) 7_666 .
O12 K2 O8 88.16(7) 7_666 6_565
O12 K2 O11 87.45(7) 7_666 7_666
O12 K2 O13 71.21(8) 7_666 7_666
O12 K2 O3S 158.3(3) 7_666 .
O13 K2 O11 74.92(7) 7_666 7_666
O13 K2 O3S 96.5(3) 7_666 .
K2 O14 H14A 109.6 . .
K2 O14 H14B 109.5 . .
H14A O14 H14B 109.3 . .
C27 C28A H28D 109.5 . .
C27 C28A H28E 109.5 . .
C27 C28A H28F 109.5 . .
H28D C28A H28E 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27 C29A H29D 109.5 . .
C27 C29A H29E 109.5 . .
C27 C29A H29F 109.5 . .
H29D C29A H29E 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27 C30A H30D 109.5 . .
C27 C30A H30E 109.5 . .
C27 C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
H1SD C1S H1SE 109.5 . .
H1SD C1S H1SF 109.5 . .
H1SD C1S H1SA 45.9 . .
H1SD C1S H1SB 97.3 . .
H1SD C1S H1SC 149.7 . .
H1SE C1S H1SF 109.5 . .
H1SE C1S H1SA 84.8 . .
H1SE C1S H1SB 48.7 . .
H1SE C1S H1SC 79.9 . .
H1SF C1S H1SA 83.0 . .
H1SF C1S H1SB 151.0 . .
H1SF C1S H1SC 41.9 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2SB C1S H1SD 109.5 . .
C2SB C1S H1SE 109.5 . .
C2SB C1S H1SF 109.5 . .
C2SB C1S H1SA 155.3 . .
C2SB C1S H1SB 70.0 . .
C2SB C1S H1SC 93.2 . .
C2SB C1S C2SA 51.5(6) . .
C2SA C1S H1SD 72.9 . .
C2SA C1S H1SE 157.9 . .
C2SA C1S H1SF 89.4 . .
C2SA C1S H1SA 109.5 . .
C2SA C1S H1SB 109.5 . .
C2SA C1S H1SC 109.5 . .
C3SB C3SB H3SA 110.4 5_656 .
C3SB C3SB H3SB 110.4 5_656 .
H3SA C3SB H3SB 108.6 . .
C2SB C3SB C3SB 106.7(9) . 5_656
C2SB C3SB H3SA 110.4 . .
C2SB C3SB H3SB 110.4 . .
H2S O2S H4SA 53.4 . .
H2S O2S H4SB 158.8 . .
H4SA O2S H4SB 105.6 . .
C5S O2S H2S 109.5 . .
C5S O2S H4SA 62.5 . .
C5S O2S H4SB 51.0 . .
C14 C15A H15D 109.5 . .
C14 C15A H15E 109.5 . .
C14 C15A H15F 109.5 . .
C14 C17A H17D 109.5 . .
C14 C17A H17E 109.5 . .
C14 C17A H17F 109.5 . .
C14 C16A H16D 109.5 . .
C14 C16A H16E 109.5 . .
C14 C16A H16F 109.5 . .
C1S C2SB H2SA 110.5 . .
C1S C2SB H2SB 110.5 . .
C3SB C2SB C1S 106.4(6) . .
C3SB C2SB H2SA 110.5 . .
C3SB C2SB H2SB 110.5 . .
H2SA C2SB H2SB 108.6 . .
C1S C2SA H2SC 109.3 . .
C1S C2SA H2SD 109.3 . .
H2SC C2SA H2SD 108.0 . .
C3SA C2SA C1S 111.6(8) . .
C3SA C2SA H2SC 109.3 . .
C3SA C2SA H2SD 109.3 . .
C2SA C3SA H3SC 109.9 . .
C2SA C3SA H3SD 109.9 . .
C3SA C3SA C2SA 108.8(12) 5_656 .
C3SA C3SA H3SC 109.9 5_656 .
C3SA C3SA H3SD 109.9 5_656 .
H3SC C3SA H3SD 108.3 . .
H1S O1S H5SC 147.5 . .
C4S O1S H5SC 39.2 . .
O3S O3S K2 130.6(17) 7_666 .
O1S C4S H4SA 110.8 . .
O1S C4S H4SB 109.6 . .
O1S C4S H4SC 108.0 . .
O1S C4S H5SA 111.2 . .
O1S C4S H5SB 126.0 . .
O1S C4S H5SC 46.3 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.4 . .
H4SA C4S H5SA 85.5 . .
H4SA C4S H5SB 122.6 . .
H4SA C4S H5SC 144.0 . .
H4SB C4S H4SC 109.5 . .
H4SB C4S H5SA 127.3 . .
H4SB C4S H5SB 61.2 . .
H4SB C4S H5SC 105.2 . .
H4SC C4S H5SA 25.2 . .
H4SC C4S H5SB 48.4 . .
H4SC C4S H5SC 66.4 . .
H5SA C4S H5SB 68.1 . .
H5SA C4S H5SC 81.2 . .
H5SB C4S H5SC 82.7 . .
O2S C5S H4SA 23.8 . .
O2S C5S H4SB 57.0 . .
O2S C5S H4SC 143.7 . .
O2S C5S H5SA 108.4 . .
O2S C5S H5SB 107.8 . .
O2S C5S H5SC 112.2 . .
H4SA C5S H4SB 77.2 . .
H4SA C5S H4SC 125.7 . .
H4SA C5S H5SA 91.7 . .
H4SA C5S H5SB 130.8 . .
H4SA C5S H5SC 103.8 . .
H4SB C5S H4SC 156.9 . .
H4SB C5S H5SA 161.9 . .
H4SB C5S H5SB 69.5 . .
H4SB C5S H5SC 87.2 . .
H4SC C5S H5SA 35.4 . .
H4SC C5S H5SB 90.1 . .
H4SC C5S H5SC 89.8 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 O1 1.739(2) .
Os1 O2 1.962(2) .
Os1 O3 1.749(2) .
Os1 O4 2.192(2) .
Os1 N1 1.950(3) .
Os1 O5 2.076(2) .
O1 K1 2.682(2) 7_656
O2 C1 1.343(4) .
O3 K2 2.668(2) .
O4 H4 0.8809 .
N1 C7 1.359(4) .
N1 C8 1.470(4) .
O5 C9 1.446(4) .
O5 Os2 2.169(2) 6_565
C1 C2 1.424(4) .
C1 C6 1.411(4) .
C2 C3 1.379(4) .
C2 C10 1.547(4) .
C3 H3 0.9500 .
C3 C4 1.403(4) .
C4 C5 1.378(4) .
C4 C14 1.530(4) .
C5 H5 0.9500 .
C5 C6 1.406(4) .
C6 C7 1.489(4) .
C7 O11 1.246(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.510(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.540(4) .
C10 C12 1.536(5) .
C10 C13 1.538(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15B 1.576(9) .
C14 C16B 1.615(11) .
C14 C17B 1.551(7) .
C14 C15A 1.525(9) .
C14 C17A 1.472(12) .
C14 C16A 1.464(9) .
C15B H15A 0.9800 .
C15B H15B 0.9800 .
C15B H15C 0.9800 .
C16B H16A 0.9800 .
C16B H16B 0.9800 .
C16B H16C 0.9800 .
C17B H17A 0.9800 .
C17B H17B 0.9800 .
C17B H17C 0.9800 .
Os2 O5 2.169(2) 6_566
Os2 O6 1.994(2) .
Os2 O7 1.738(2) .
Os2 O8 1.744(2) .
Os2 O9 2.044(2) .
Os2 N2 1.963(3) .
Os2 K1 3.6634(7) 4_656
O6 C18 1.333(4) .
O7 K1 2.688(2) 4_656
O8 K2 2.707(2) 6_566
O9 C26 1.434(4) .
O9 K1 2.718(2) 4_656
N2 C24 1.329(4) .
N2 C25 1.482(4) .
C18 C19 1.415(4) .
C18 C23 1.429(4) .
C19 C20 1.407(4) .
C19 C24 1.498(4) .
C20 H20 0.9500 .
C20 C21 1.374(4) .
C20 K1 3.489(3) .
C21 C22 1.402(4) .
C21 C27 1.527(5) .
C22 H22 0.9500 .
C22 C23 1.381(4) .
C23 C31 1.531(4) .
C24 K1 3.417(3) .
C24 O12 1.257(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.503(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.509(8) .
C27 C29 1.662(8) .
C27 C30 1.477(8) .
C27 C28A 1.381(10) .
C27 C29A 1.466(11) .
C27 C30A 1.712(12) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.540(4) .
C31 C33 1.540(4) .
C31 C34 1.530(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9795 .
C34 H34B 0.9802 .
C34 H34C 0.9807 .
C34 K2 3.362(4) 6_566
K1 O1 2.682(2) 7_656
K1 O7 2.688(2) 4_646
K1 O9 2.718(2) 4_646
K1 O11 2.676(2) .
K1 O12 2.767(2) .
K1 O13 2.752(3) .
O11 K2 2.796(2) 7_666
O12 K2 2.680(2) 7_666
O13 C35 1.219(4) .
O13 K2 2.785(3) 7_666
C35 C36 1.487(5) .
C35 C37 1.498(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9758 .
C37 H37B 0.9756 .
C37 H37C 0.9783 .
K2 O8 2.707(2) 6_565
K2 O11 2.796(2) 7_666
K2 O12 2.680(2) 7_666
K2 O13 2.785(3) 7_666
K2 O3S 2.810(15) .
O14 H14A 0.8756 .
O14 H14B 0.8749 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C1S H1SD 0.9800 .
C1S H1SE 0.9800 .
C1S H1SF 0.9800 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2SB 1.595(10) .
C1S C2SA 1.596(10) .
C3SB C3SB 1.58(2) 5_656
C3SB H3SA 0.9900 .
C3SB H3SB 0.9900 .
C3SB C2SB 1.524(9) .
O2S H2S 0.8400 .
O2S H4SA 0.6084 .
O2S H4SB 1.3252 .
O2S C5S 1.502(16) .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C2SB H2SA 0.9900 .
C2SB H2SB 0.9900 .
C2SA H2SC 0.9900 .
C2SA H2SD 0.9900 .
C2SA C3SA 1.523(9) .
C3SA C3SA 1.39(2) 5_656
C3SA H3SC 0.9900 .
C3SA H3SD 0.9900 .
O1S H1S 0.8400 .
O1S C4S 1.497(16) .
O1S H5SC 1.0866 .
O3S O3S 1.27(3) 7_666
C4S H4SA 0.9798 .
C4S H4SB 0.9804 .
C4S H4SC 0.9799 .
C4S H5SA 1.4420 .
C4S H5SB 1.4143 .
C4S H5SC 0.9493 .
C5S H4SA 1.3347 .
C5S H4SB 1.2272 .
C5S H4SC 0.3980 .
C5S H5SA 0.9798 .
C5S H5SB 0.9804 .
C5S H5SC 0.9801 .
