#------------------------------------------------------------------------------
#$Date: 2023-01-19 04:04:24 +0200 (Thu, 19 Jan 2023) $
#$Revision: 280427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246161.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_7246161
loop_
_publ_author_name
'Islam, Fahmida'
'Hasan, Md. Sohag'
'Ghosh, Shishir'
'Richmond, Michael G.'
'Kabir, Shariff E.'
'Roesky, Herbert W.'
_publ_section_title
;
 Reactions of diphosphine-stabilized Os3 clusters with triphenylantimony:
 syntheses and structures of new antimony-containing Os3 clusters via
 Sb--Ph bond cleavage
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2841
_journal_page_last               2851
_journal_paper_doi               10.1039/D2RA07284J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C68 H52 O7 Os3 P2 Sb2'
_chemical_formula_sum            'C68 H52 O7 Os3 P2 Sb2'
_chemical_formula_weight         1857.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-16 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1736(4)
_cell_length_b                   20.3459(6)
_cell_length_c                   21.9689(6)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    210(1)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.50
_cell_volume                     6782.3(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      210(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            197248
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.233
_diffrn_reflns_theta_min         2.206
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.482
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.4931.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 6318 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0833(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         15130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0265
_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)+(0.0107P)²+30.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14525
_reflns_number_total             15130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra07284j2.cif
_cod_data_source_block           fi_1c_a
_cod_database_code               7246161
_shelx_shelxl_version_number     2014/7
_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   0.541
_shelx_estimated_absorpt_t_min   0.182
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Os1 Os 0.69108(2) 0.78373(2) 0.35894(2) 0.02178(7) Uani 1 1 d . . . . .
Os2 Os 0.82487(2) 0.76099(2) 0.24995(2) 0.02363(7) Uani 1 1 d . . . . .
Os3 Os 0.67231(2) 0.75196(2) 0.16549(2) 0.02501(7) Uani 1 1 d . . . . .
Sb1 Sb 0.58310(3) 0.74442(3) 0.27203(2) 0.02285(10) Uani 1 1 d . . . . .
Sb2 Sb 0.54361(3) 0.73803(3) 0.08747(2) 0.02784(12) Uani 1 1 d . . . . .
P1 P 0.81363(14) 0.79559(10) 0.42230(9) 0.0238(4) Uani 1 1 d . . . . .
P2 P 0.94165(13) 0.76107(11) 0.31901(9) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.6117(5) 0.7595(5) 0.4213(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.6580(6) 0.8733(5) 0.3629(5) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.8920(5) 0.7132(5) 0.1924(4) 0.0320(19) Uani 1 1 d . . . . .
C4 C 0.8421(6) 0.8434(6) 0.2126(5) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.6530(6) 0.8429(6) 0.1841(4) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.7583(6) 0.7738(5) 0.1056(4) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.7020(6) 0.6585(4) 0.1642(4) 0.0291(18) Uani 1 1 d . . . . .
O1 O 0.5628(4) 0.7466(4) 0.4584(3) 0.0484(17) Uani 1 1 d . . . . .
O2 O 0.6380(6) 0.9272(4) 0.3660(5) 0.073(3) Uani 1 1 d . . . . .
O3 O 0.9322(5) 0.6852(4) 0.1573(3) 0.059(2) Uani 1 1 d . . . . .
O4 O 0.8491(5) 0.8956(4) 0.1907(4) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.6432(5) 0.8968(3) 0.1983(4) 0.0458(18) Uani 1 1 d . . . . .
O6 O 0.8125(5) 0.7876(4) 0.0719(3) 0.0551(19) Uani 1 1 d . . . . .
O7 O 0.7216(5) 0.6047(4) 0.1633(4) 0.054(2) Uani 1 1 d . . . . .
C8 C 0.7334(5) 0.6844(3) 0.3481(4) 0.0234(16) Uani 1 1 d . . . . .
C9 C 0.7896(5) 0.6734(4) 0.2969(3) 0.0213(15) Uani 1 1 d . . . . .
C10 C 0.8168(6) 0.6090(4) 0.2879(4) 0.0344(19) Uani 1 1 d . . . . .
H10 H 0.8512 0.6000 0.2532 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7973(7) 0.5579(5) 0.3258(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.8174 0.5153 0.3168 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7478(7) 0.5694(4) 0.3771(5) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.7358 0.5351 0.4046 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7157(5) 0.6325(4) 0.3879(4) 0.0296(18) Uani 1 1 d . . . . .
H13 H 0.6815 0.6403 0.4228 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9076(5) 0.7458(4) 0.3976(3) 0.0240(15) Uani 1 1 d . . . . .
H14A H 0.9576 0.7547 0.4247 0.029 Uiso 1 1 calc R U . . .
H14B H 0.8923 0.6992 0.4019 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7952(5) 0.7711(5) 0.5008(3) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.7354(6) 0.8078(5) 0.5339(4) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.7071 0.8441 0.5160 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7173(7) 0.7904(6) 0.5938(4) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.6777 0.8159 0.6167 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7555(7) 0.7380(8) 0.6192(4) 0.073(5) Uani 1 1 d . . . . .
H18 H 0.7423 0.7270 0.6598 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8134(8) 0.7001(7) 0.5871(5) 0.064(3) Uani 1 1 d . . . . .
H19 H 0.8394 0.6631 0.6053 0.077 Uiso 1 1 calc R U . . .
C20 C 0.8340(6) 0.7168(5) 0.5269(4) 0.044(2) Uani 1 1 d . . . . .
H20 H 0.8740 0.6911 0.5045 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8620(5) 0.8773(4) 0.4306(4) 0.0276(17) Uani 1 1 d . . . . .
C22 C 0.8586(6) 0.9217(5) 0.3830(5) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.8266 0.9111 0.3477 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9013(8) 0.9811(5) 0.3866(6) 0.055(3) Uani 1 1 d . . . . .
H23 H 0.9002 1.0101 0.3533 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9449(9) 0.9980(5) 0.4380(7) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.9723 1.0393 0.4410 0.076 Uiso 1 1 calc R U . . .
C25 C 0.9493(8) 0.9545(6) 0.4860(6) 0.064(4) Uani 1 1 d . . . . .
H25 H 0.9807 0.9659 0.5213 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9077(7) 0.8944(6) 0.4824(5) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.9106 0.8651 0.5153 0.058 Uiso 1 1 calc R U . . .
C27 C 1.0205(6) 0.6942(5) 0.3061(4) 0.033(2) Uani 1 1 d . . . . .
C28 C 1.0133(7) 0.6327(5) 0.3324(5) 0.041(2) Uani 1 1 d . . . . .
H28 H 0.9676 0.6245 0.3602 0.049 Uiso 1 1 calc R U . . .
C29 C 1.0718(8) 0.5835(6) 0.3185(6) 0.062(3) Uani 1 1 d . . . . .
H29 H 1.0649 0.5422 0.3369 0.074 Uiso 1 1 calc R U . . .
C30 C 1.1393(8) 0.5928(8) 0.2788(7) 0.069(4) Uani 1 1 d . . . . .
H30 H 1.1788 0.5586 0.2695 0.083 Uiso 1 1 calc R U . . .
C31 C 1.1483(8) 0.6553(8) 0.2521(6) 0.070(4) Uani 1 1 d . . . . .
H31 H 1.1955 0.6635 0.2255 0.084 Uiso 1 1 calc R U . . .
C32 C 1.0896(7) 0.7039(6) 0.2642(4) 0.045(3) Uani 1 1 d . . . . .
H32 H 1.0952 0.7446 0.2444 0.054 Uiso 1 1 calc R U . . .
C33 C 1.0151(6) 0.8327(4) 0.3240(4) 0.0313(19) Uani 1 1 d . . . . .
C34 C 1.0625(6) 0.8449(5) 0.3766(5) 0.040(2) Uani 1 1 d . . . . .
H34 H 1.0588 0.8163 0.4102 0.048 Uiso 1 1 calc R U . . .
C35 C 1.1164(7) 0.9011(6) 0.3787(6) 0.052(3) Uani 1 1 d . . . . .
H35 H 1.1492 0.9098 0.4141 0.062 Uiso 1 1 calc R U . . .
C36 C 1.1222(7) 0.9432(6) 0.3308(6) 0.058(3) Uani 1 1 d . . . . .
H36 H 1.1568 0.9813 0.3337 0.070 Uiso 1 1 calc R U . . .
C37 C 1.0771(7) 0.9295(7) 0.2787(6) 0.063(3) Uani 1 1 d . . . . .
H37 H 1.0818 0.9577 0.2450 0.076 Uiso 1 1 calc R U . . .
C38 C 1.0255(7) 0.8750(6) 0.2752(5) 0.049(3) Uani 1 1 d . . . . .
H38 H 0.9959 0.8658 0.2385 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4630(5) 0.8013(4) 0.2624(4) 0.0290(18) Uani 1 1 d . . . . .
C40 C 0.4571(7) 0.8646(5) 0.2822(5) 0.041(2) Uani 1 1 d . . . . .
H40 H 0.5055 0.8844 0.3016 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3808(7) 0.8994(5) 0.2740(5) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.3771 0.9425 0.2891 0.057 Uiso 1 1 calc R U . . .
C42 C 0.3101(7) 0.8730(7) 0.2444(5) 0.058(3) Uani 1 1 d . . . . .
H42 H 0.2587 0.8979 0.2382 0.070 Uiso 1 1 calc R U . . .
C43 C 0.3156(7) 0.8088(6) 0.2234(5) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.2674 0.7897 0.2031 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3907(5) 0.7731(6) 0.2324(4) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.3940 0.7295 0.2184 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5207(6) 0.6542(4) 0.2982(4) 0.0284(18) Uani 1 1 d . . . . .
C46 C 0.4428(6) 0.6570(5) 0.3305(5) 0.040(2) Uani 1 1 d . . . . .
H46 H 0.4176 0.6982 0.3389 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4018(8) 0.6023(6) 0.3502(5) 0.053(3) Uani 1 1 d . . . . .
H47 H 0.3490 0.6057 0.3724 0.064 Uiso 1 1 calc R U . . .
C48 C 0.4368(8) 0.5419(5) 0.3379(5) 0.050(3) Uani 1 1 d . . . . .
H48 H 0.4082 0.5035 0.3514 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5153(8) 0.5377(5) 0.3052(5) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.5400 0.4964 0.2964 0.062 Uiso 1 1 calc R U . . .
C50 C 0.5560(7) 0.5932(5) 0.2861(5) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.6091 0.5901 0.2643 0.048 Uiso 1 1 calc R U . . .
C51 C 0.4716(6) 0.8203(4) 0.0572(4) 0.0313(19) Uani 1 1 d . . . . .
C52 C 0.4500(7) 0.8707(5) 0.0988(4) 0.039(2) Uani 1 1 d . . . . .
H52 H 0.4707 0.8686 0.1391 0.046 Uiso 1 1 calc R U . . .
C53 C 0.3988(8) 0.9231(5) 0.0804(5) 0.050(3) Uani 1 1 d . . . . .
H53 H 0.3844 0.9565 0.1082 0.059 Uiso 1 1 calc R U . . .
C54 C 0.3689(7) 0.9262(6) 0.0218(5) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.3335 0.9618 0.0097 0.057 Uiso 1 1 calc R U . . .
C55 C 0.3898(7) 0.8783(5) -0.0198(4) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.3684 0.8811 -0.0598 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4409(6) 0.8272(6) -0.0030(4) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.4564 0.7955 -0.0322 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4383(6) 0.6733(5) 0.1091(4) 0.0328(19) Uani 1 1 d . . . . .
C58 C 0.4553(7) 0.6203(5) 0.1457(5) 0.046(2) Uani 1 1 d . . . . .
H58 H 0.5131 0.6130 0.1596 0.055 Uiso 1 1 calc R U . . .
C59 C 0.3893(9) 0.5774(6) 0.1627(6) 0.060(3) Uani 1 1 d . . . . .
H59 H 0.4017 0.5412 0.1878 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3050(9) 0.5888(6) 0.1421(6) 0.062(3) Uani 1 1 d . . . . .
H60 H 0.2596 0.5596 0.1530 0.074 Uiso 1 1 calc R U . . .
C61 C 0.2865(7) 0.6405(7) 0.1069(6) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.2283 0.6471 0.0936 0.073 Uiso 1 1 calc R U . . .
C62 C 0.3522(7) 0.6852(6) 0.0894(5) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.3387 0.7220 0.0652 0.058 Uiso 1 1 calc R U . . .
C63 C 0.5778(6) 0.6945(5) 0.0017(4) 0.0330(19) Uani 1 1 d . . . . .
C64 C 0.5170(7) 0.6638(7) -0.0324(5) 0.054(3) Uani 1 1 d . . . . .
H64 H 0.4584 0.6616 -0.0186 0.065 Uiso 1 1 calc R U . . .
C65 C 0.5390(9) 0.6353(7) -0.0874(6) 0.067(4) Uani 1 1 d . . . . .
H65 H 0.4961 0.6126 -0.1101 0.081 Uiso 1 1 calc R U . . .
C66 C 0.6231(9) 0.6402(7) -0.1088(5) 0.061(3) Uani 1 1 d . . . . .
H66 H 0.6382 0.6218 -0.1467 0.073 Uiso 1 1 calc R U . . .
C67 C 0.6838(9) 0.6712(8) -0.0758(6) 0.076(4) Uani 1 1 d . . . . .
H67 H 0.7418 0.6746 -0.0906 0.091 Uiso 1 1 calc R U . . .
C68 C 0.6626(8) 0.6979(7) -0.0208(5) 0.064(4) Uani 1 1 d . . . . .
H68 H 0.7065 0.7190 0.0022 0.076 Uiso 1 1 calc R U . . .
H H 0.757(4) 0.807(3) 0.297(3) 0.003(17) Uiso 1 1 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'
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'
P P 0.1023 0.0942 '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'
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
Os2 Os1 H 24(2) . . ?
Sb1 Os1 Os2 78.881(14) . . ?
Sb1 Os1 H 83(2) . . ?
P1 Os1 Os2 87.45(5) . . ?
P1 Os1 Sb1 163.05(5) . . ?
P1 Os1 H 89(2) . . ?
C1 Os1 Os2 156.5(3) . . ?
C1 Os1 Sb1 92.8(2) . . ?
C1 Os1 P1 95.9(2) . . ?
C1 Os1 C2 92.8(5) . . ?
C1 Os1 C8 91.5(4) . . ?
C1 Os1 H 175(2) . . ?
C2 Os1 Os2 110.2(3) . . ?
C2 Os1 Sb1 99.2(3) . . ?
C2 Os1 P1 94.9(3) . . ?
C2 Os1 C8 175.6(4) . . ?
C2 Os1 H 86(2) . . ?
C8 Os1 Os2 65.5(2) . . ?
C8 Os1 Sb1 79.5(2) . . ?
C8 Os1 P1 85.7(2) . . ?
C8 Os1 H 90(2) . . ?
Os1 Os2 H 24(2) . . ?
Os3 Os2 Os1 88.959(11) . . ?
Os3 Os2 H 87(2) . . ?
P2 Os2 Os1 89.72(5) . . ?
P2 Os2 Os3 176.04(6) . . ?
P2 Os2 H 93(2) . . ?
C3 Os2 Os1 157.4(3) . . ?
C3 Os2 Os3 88.3(2) . . ?
C3 Os2 P2 91.5(2) . . ?
C3 Os2 C9 91.7(4) . . ?
C3 Os2 H 175(2) . . ?
C4 Os2 Os1 106.7(3) . . ?
C4 Os2 Os3 83.7(3) . . ?
C4 Os2 P2 100.2(3) . . ?
C4 Os2 C3 95.2(4) . . ?
C4 Os2 C9 172.3(4) . . ?
C4 Os2 H 82(2) . . ?
C9 Os2 Os1 66.1(2) . . ?
C9 Os2 Os3 93.2(2) . . ?
C9 Os2 P2 82.9(2) . . ?
C9 Os2 H 90(2) . . ?
Sb1 Os3 Os2 81.559(13) . . ?
Sb2 Os3 Os2 176.300(19) . . ?
Sb2 Os3 Sb1 100.789(18) . . ?
C5 Os3 Os2 85.8(3) . . ?
C5 Os3 Sb1 78.1(3) . . ?
C5 Os3 Sb2 97.5(3) . . ?
C5 Os3 C7 167.7(4) . . ?
C6 Os3 Os2 83.3(2) . . ?
C6 Os3 Sb1 162.2(3) . . ?
C6 Os3 Sb2 94.8(2) . . ?
C6 Os3 C5 91.5(4) . . ?
C6 Os3 C7 93.4(4) . . ?
C7 Os3 Os2 83.7(3) . . ?
C7 Os3 Sb1 94.1(3) . . ?
C7 Os3 Sb2 93.3(3) . . ?
Os1 Sb1 Os3 107.319(19) . . ?
C39 Sb1 Os1 115.5(2) . . ?
C39 Sb1 Os3 107.8(2) . . ?
C45 Sb1 Os1 109.9(2) . . ?
C45 Sb1 Os3 120.1(2) . . ?
C45 Sb1 C39 96.4(3) . . ?
C51 Sb2 Os3 120.6(2) . . ?
C51 Sb2 C57 99.9(3) . . ?
C51 Sb2 C63 100.2(3) . . ?
C57 Sb2 Os3 118.9(3) . . ?
C57 Sb2 C63 97.0(3) . . ?
C63 Sb2 Os3 116.1(2) . . ?
C14 P1 Os1 112.7(2) . . ?
C15 P1 Os1 114.5(3) . . ?
C15 P1 C14 104.4(4) . . ?
C15 P1 C21 102.5(4) . . ?
C21 P1 Os1 118.3(3) . . ?
C21 P1 C14 102.7(4) . . ?
C14 P2 Os2 113.5(2) . . ?
C14 P2 C27 101.8(4) . . ?
C14 P2 C33 104.5(4) . . ?
C27 P2 Os2 113.2(3) . . ?
C27 P2 C33 101.6(4) . . ?
C33 P2 Os2 120.0(3) . . ?
O1 C1 Os1 177.9(10) . . ?
O2 C2 Os1 179.2(11) . . ?
O3 C3 Os2 179.0(9) . . ?
O4 C4 Os2 176.7(9) . . ?
O5 C5 Os3 176.3(8) . . ?
O6 C6 Os3 176.8(7) . . ?
O7 C7 Os3 178.1(9) . . ?
C9 C8 Os1 114.6(5) . . ?
C13 C8 Os1 126.0(6) . . ?
C13 C8 C9 119.2(7) . . ?
C8 C9 Os2 113.6(5) . . ?
C10 C9 Os2 130.2(6) . . ?
C10 C9 C8 116.1(7) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 C9 124.5(9) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(9) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(9) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.5(8) . . ?
C12 C13 H13 119.2 . . ?
P1 C14 H14A 108.8 . . ?
P1 C14 H14B 108.8 . . ?
P2 C14 P1 113.9(4) . . ?
P2 C14 H14A 108.8 . . ?
P2 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 P1 116.8(7) . . ?
C20 C15 P1 123.4(7) . . ?
C20 C15 C16 119.7(8) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(10) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(9) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(11) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 119.5(10) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 P1 120.3(7) . . ?
C26 C21 P1 121.1(8) . . ?
C26 C21 C22 118.5(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(10) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(11) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(10) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(11) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.2(11) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 P2 123.7(7) . . ?
C28 C27 C32 117.3(9) . . ?
C32 C27 P2 118.8(8) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(11) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(13) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(11) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(12) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 120.9(12) . . ?
C31 C32 H32 119.5 . . ?
C34 C33 P2 120.5(8) . . ?
C34 C33 C38 118.5(9) . . ?
C38 C33 P2 121.0(8) . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.3(10) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.7(11) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.3(11) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(12) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.9(11) . . ?
C37 C38 H38 119.1 . . ?
C40 C39 Sb1 121.9(7) . . ?
C40 C39 C44 119.1(9) . . ?
C44 C39 Sb1 119.0(7) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(10) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(11) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(9) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(10) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(10) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 Sb1 118.7(7) . . ?
C50 C45 Sb1 123.2(7) . . ?
C50 C45 C46 118.0(9) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(10) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(10) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(9) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(9) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.5 . . ?
C49 C50 C45 121.0(10) . . ?
C49 C50 H50 119.5 . . ?
C52 C51 Sb2 119.5(6) . . ?
C56 C51 Sb2 123.2(7) . . ?
C56 C51 C52 117.2(9) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(9) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(10) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.1(10) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 119.9(9) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.6(9) . . ?
C55 C56 H56 119.2 . . ?
C58 C57 Sb2 118.5(7) . . ?
C58 C57 C62 119.6(10) . . ?
C62 C57 Sb2 121.8(8) . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(11) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.7(12) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.1(11) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.3 . . ?
C60 C61 C62 121.4(11) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 C61 117.9(11) . . ?
C57 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C64 C63 Sb2 121.1(7) . . ?
C64 C63 C68 117.7(9) . . ?
C68 C63 Sb2 121.2(7) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(11) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.7(11) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.7(11) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.6(12) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 H68 119.4 . . ?
C67 C68 C63 121.1(11) . . ?
C67 C68 H68 119.4 . . ?
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 Os2 3.1729(4) . ?
Os1 Sb1 2.6400(6) . ?
Os1 P1 2.335(2) . ?
Os1 C1 1.890(9) . ?
Os1 C2 1.892(10) . ?
Os1 C8 2.134(7) . ?
Os1 H 1.75(7) . ?
Os2 Os3 2.9725(4) . ?
Os2 P2 2.3328(19) . ?
Os2 C3 1.892(9) . ?
Os2 C4 1.885(11) . ?
Os2 C9 2.128(7) . ?
Os2 H 1.73(7) . ?
Os3 Sb1 2.7081(5) . ?
Os3 Sb2 2.6137(6) . ?
Os3 C5 1.917(12) . ?
Os3 C6 1.907(9) . ?
Os3 C7 1.954(7) . ?
Sb1 C39 2.170(8) . ?
Sb1 C45 2.145(8) . ?
Sb2 C51 2.106(9) . ?
Sb2 C57 2.124(9) . ?
Sb2 C63 2.146(9) . ?
P1 C14 1.831(7) . ?
P1 C15 1.816(8) . ?
P1 C21 1.826(8) . ?
P2 C14 1.830(7) . ?
P2 C27 1.834(9) . ?
P2 C33 1.838(9) . ?
C1 O1 1.132(10) . ?
C2 O2 1.139(12) . ?
C3 O3 1.137(11) . ?
C4 O4 1.171(13) . ?
C5 O5 1.149(13) . ?
C6 O6 1.140(11) . ?
C7 O7 1.135(10) . ?
C8 C9 1.428(11) . ?
C8 C13 1.397(11) . ?
C9 C10 1.387(11) . ?
C10 H10 0.9400 . ?
C10 C11 1.365(13) . ?
C11 H11 0.9400 . ?
C11 C12 1.374(15) . ?
C12 H12 0.9400 . ?
C12 C13 1.394(12) . ?
C13 H13 0.9400 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.382(13) . ?
C15 C20 1.376(13) . ?
C16 H16 0.9400 . ?
C16 C17 1.391(13) . ?
C17 H17 0.9400 . ?
C17 C18 1.337(19) . ?
C18 H18 0.9400 . ?
C18 C19 1.364(19) . ?
C19 H19 0.9400 . ?
C19 C20 1.402(13) . ?
C20 H20 0.9400 . ?
C21 C22 1.384(13) . ?
C21 C26 1.377(13) . ?
C22 H22 0.9400 . ?
C22 C23 1.373(14) . ?
C23 H23 0.9400 . ?
C23 C24 1.354(18) . ?
C24 H24 0.9400 . ?
C24 C25 1.377(19) . ?
C25 H25 0.9400 . ?
C25 C26 1.378(16) . ?
C26 H26 0.9400 . ?
C27 C28 1.382(14) . ?
C27 C32 1.409(14) . ?
C28 H28 0.9400 . ?
C28 C29 1.373(14) . ?
C29 H29 0.9400 . ?
C29 C30 1.358(19) . ?
C30 H30 0.9400 . ?
C30 C31 1.41(2) . ?
C31 H31 0.9400 . ?
C31 C32 1.357(15) . ?
C32 H32 0.9400 . ?
C33 C34 1.384(13) . ?
C33 C38 1.385(15) . ?
C34 H34 0.9400 . ?
C34 C35 1.407(14) . ?
C35 H35 0.9400 . ?
C35 C36 1.358(17) . ?
C36 H36 0.9400 . ?
C36 C37 1.363(18) . ?
C37 H37 0.9400 . ?
C37 C38 1.360(16) . ?
C38 H38 0.9400 . ?
C39 C40 1.362(13) . ?
C39 C44 1.401(12) . ?
C40 H40 0.9400 . ?
C40 C41 1.368(14) . ?
C41 H41 0.9400 . ?
C41 C42 1.365(17) . ?
C42 H42 0.9400 . ?
C42 C43 1.388(17) . ?
C43 H43 0.9400 . ?
C43 C44 1.366(14) . ?
C44 H44 0.9400 . ?
C45 C46 1.380(13) . ?
C45 C50 1.376(12) . ?
C46 H46 0.9400 . ?
C46 C47 1.346(14) . ?
C47 H47 0.9400 . ?
C47 C48 1.365(16) . ?
C48 H48 0.9400 . ?
C48 C49 1.394(16) . ?
C49 H49 0.9400 . ?
C49 C50 1.354(14) . ?
C50 H50 0.9400 . ?
C51 C52 1.413(13) . ?
C51 C56 1.409(12) . ?
C52 H52 0.9400 . ?
C52 C53 1.378(14) . ?
C53 H53 0.9400 . ?
C53 C54 1.368(15) . ?
C54 H54 0.9400 . ?
C54 C55 1.372(15) . ?
C55 H55 0.9400 . ?
C55 C56 1.348(14) . ?
C56 H56 0.9400 . ?
C57 C58 1.371(14) . ?
C57 C62 1.397(14) . ?
C58 H58 0.9400 . ?
C58 C59 1.379(15) . ?
C59 H59 0.9400 . ?
C59 C60 1.377(18) . ?
C60 H60 0.9400 . ?
C60 C61 1.336(18) . ?
C61 H61 0.9400 . ?
C61 C62 1.403(16) . ?
C62 H62 0.9400 . ?
C63 C64 1.342(14) . ?
C63 C68 1.381(14) . ?
C64 H64 0.9400 . ?
C64 C65 1.381(15) . ?
C65 H65 0.9400 . ?
C65 C66 1.365(18) . ?
C66 H66 0.9400 . ?
C66 C67 1.330(17) . ?
C67 H67 0.9400 . ?
C67 C68 1.364(16) . ?
C68 H68 0.9400 . ?
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 C14 P2 55.5(5) . . . . ?
Os1 P1 C15 C16 -65.1(7) . . . . ?
Os1 P1 C15 C20 111.4(8) . . . . ?
Os1 P1 C21 C22 -31.0(8) . . . . ?
Os1 P1 C21 C26 153.5(7) . . . . ?
Os1 C8 C9 Os2 5.0(7) . . . . ?
Os1 C8 C9 C10 -178.8(6) . . . . ?
Os1 C8 C13 C12 -178.9(7) . . . . ?
Os2 P2 C14 P1 -48.0(5) . . . . ?
Os2 P2 C27 C28 -89.4(8) . . . . ?
Os2 P2 C27 C32 86.4(7) . . . . ?
Os2 P2 C33 C34 156.5(6) . . . . ?
Os2 P2 C33 C38 -24.5(9) . . . . ?
Os2 C9 C10 C11 171.9(8) . . . . ?
Sb1 C39 C40 C41 178.4(7) . . . . ?
Sb1 C39 C44 C43 -177.3(7) . . . . ?
Sb1 C45 C46 C47 -177.6(8) . . . . ?
Sb1 C45 C50 C49 178.0(8) . . . . ?
Sb2 C51 C52 C53 -176.4(8) . . . . ?
Sb2 C51 C56 C55 175.3(8) . . . . ?
Sb2 C57 C58 C59 178.3(8) . . . . ?
Sb2 C57 C62 C61 -178.7(8) . . . . ?
Sb2 C63 C64 C65 -179.6(10) . . . . ?
Sb2 C63 C68 C67 -178.8(11) . . . . ?
P1 C15 C16 C17 178.7(8) . . . . ?
P1 C15 C20 C19 -177.6(8) . . . . ?
P1 C21 C22 C23 -174.3(8) . . . . ?
P1 C21 C26 C25 175.2(9) . . . . ?
P2 C27 C28 C29 176.5(9) . . . . ?
P2 C27 C32 C31 -178.4(9) . . . . ?
P2 C33 C34 C35 -178.6(8) . . . . ?
P2 C33 C38 C37 177.7(9) . . . . ?
C8 C9 C10 C11 -3.5(14) . . . . ?
C9 C8 C13 C12 -3.6(13) . . . . ?
C9 C10 C11 C12 -0.5(16) . . . . ?
C10 C11 C12 C13 2.6(15) . . . . ?
C11 C12 C13 C8 -0.6(14) . . . . ?
C13 C8 C9 Os2 -170.8(6) . . . . ?
C13 C8 C9 C10 5.4(12) . . . . ?
C14 P1 C15 C16 171.1(7) . . . . ?
C14 P1 C15 C20 -12.3(9) . . . . ?
C14 P1 C21 C22 93.8(8) . . . . ?
C14 P1 C21 C26 -81.7(8) . . . . ?
C14 P2 C27 C28 32.9(9) . . . . ?
C14 P2 C27 C32 -151.3(7) . . . . ?
C14 P2 C33 C34 27.8(8) . . . . ?
C14 P2 C33 C38 -153.2(8) . . . . ?
C15 P1 C14 P2 -179.6(4) . . . . ?
C15 P1 C21 C22 -158.0(7) . . . . ?
C15 P1 C21 C26 26.4(9) . . . . ?
C15 C16 C17 C18 -1.5(16) . . . . ?
C16 C15 C20 C19 -1.1(15) . . . . ?
C16 C17 C18 C19 0.2(18) . . . . ?
C17 C18 C19 C20 0.7(18) . . . . ?
C18 C19 C20 C15 -0.2(17) . . . . ?
C20 C15 C16 C17 2.0(14) . . . . ?
C21 P1 C14 P2 -72.9(5) . . . . ?
C21 P1 C15 C16 64.3(8) . . . . ?
C21 P1 C15 C20 -119.1(8) . . . . ?
C21 C22 C23 C24 -2.4(17) . . . . ?
C22 C21 C26 C25 -0.4(16) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C21 0.4(19) . . . . ?
C26 C21 C22 C23 1.3(15) . . . . ?
C27 P2 C14 P1 -170.1(5) . . . . ?
C27 P2 C33 C34 -77.8(8) . . . . ?
C27 P2 C33 C38 101.3(8) . . . . ?
C27 C28 C29 C30 0.4(18) . . . . ?
C28 C27 C32 C31 -2.3(15) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C30 C31 C32 C27 3.1(18) . . . . ?
C32 C27 C28 C29 0.6(15) . . . . ?
C33 P2 C14 P1 84.5(5) . . . . ?
C33 P2 C27 C28 140.5(8) . . . . ?
C33 P2 C27 C32 -43.7(8) . . . . ?
C33 C34 C35 C36 0.4(16) . . . . ?
C34 C33 C38 C37 -3.2(16) . . . . ?
C34 C35 C36 C37 -2.4(18) . . . . ?
C35 C36 C37 C38 1.5(19) . . . . ?
C36 C37 C38 C33 1.3(19) . . . . ?
C38 C33 C34 C35 2.3(14) . . . . ?
C39 C40 C41 C42 -2.0(16) . . . . ?
C40 C39 C44 C43 -0.1(13) . . . . ?
C40 C41 C42 C43 1.5(16) . . . . ?
C41 C42 C43 C44 -0.2(16) . . . . ?
C42 C43 C44 C39 -0.4(14) . . . . ?
C44 C39 C40 C41 1.3(14) . . . . ?
C45 C46 C47 C48 -0.6(17) . . . . ?
C46 C45 C50 C49 0.2(15) . . . . ?
C46 C47 C48 C49 0.3(18) . . . . ?
C47 C48 C49 C50 0.1(18) . . . . ?
C48 C49 C50 C45 -0.4(17) . . . . ?
C50 C45 C46 C47 0.3(15) . . . . ?
C51 C52 C53 C54 -0.2(17) . . . . ?
C52 C51 C56 C55 -2.9(14) . . . . ?
C52 C53 C54 C55 -0.6(18) . . . . ?
C53 C54 C55 C56 -0.3(17) . . . . ?
C54 C55 C56 C51 2.2(16) . . . . ?
C56 C51 C52 C53 1.9(14) . . . . ?
C57 C58 C59 C60 -0.1(17) . . . . ?
C58 C57 C62 C61 -1.8(15) . . . . ?
C58 C59 C60 C61 -0.7(19) . . . . ?
C59 C60 C61 C62 0.2(19) . . . . ?
C60 C61 C62 C57 1.1(17) . . . . ?
C62 C57 C58 C59 1.3(15) . . . . ?
C63 C64 C65 C66 -2(2) . . . . ?
C64 C63 C68 C67 0(2) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C65 C66 C67 C68 0(2) . . . . ?
C66 C67 C68 C63 -1(2) . . . . ?
C68 C63 C64 C65 1.5(19) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.070 -0.006 -0.002 273.3 68.3 ?
2 0.012 0.065 0.300 7.1 0.0 ?
3 0.070 0.494 0.502 273.3 68.5 ?
4 -0.012 0.565 0.200 7.1 0.0 ?
5 0.430 0.506 0.002 273.3 70.0 ?
6 0.570 0.006 0.498 273.3 69.9 ?
7 0.250 0.472 0.225 7.1 0.0 ?
8 0.250 0.528 0.725 7.1 0.7 ?
9 0.487 0.935 0.800 7.1 0.0 ?
10 0.512 0.435 0.700 7.1 0.0 ?
11 0.750 0.028 0.775 7.1 0.0 ?
12 0.750 0.972 0.275 7.1 0.0 ?
