#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:40:04 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131885.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_7131885
loop_
_publ_author_name
'Ayson, Patricia Rose H.'
'Brown, Seth N.'
_publ_section_title
;
 Slip to π Ru: structural distortions due to metal-iminoxolene
 π bonding.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9618
_journal_page_last               9621
_journal_paper_doi               10.1039/d3cc02943c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C70 H89 N2 O2 Os P, 2 (C H2 Cl2)'
_chemical_formula_sum            'C72 H93 Cl4 N2 O2 Os P'
_chemical_formula_weight         1381.45
_chemical_name_common            '(Diso)2OsPPh3 . 2 CH2Cl2'
_chemical_name_systematic
;
Bis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-benzoiminoxolene)-
(triphenylphosphine)osmium dichloromethane solvate
;
_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     isomor
_atom_sites_solution_secondary   isomor
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.7330(16)
_cell_angle_beta                 101.0916(16)
_cell_angle_gamma                107.4927(16)
_cell_formula_units_Z            2
_cell_length_a                   11.6271(13)
_cell_length_b                   15.7458(18)
_cell_length_c                   20.984(2)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.516
_cell_measurement_theta_min      4.726
_cell_volume                     3452.8(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2012/2 (Sheldrick, 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.412
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_recrystallization_method
;
Crystals were formed by liquid diffusion of acetonitrile into
a solution of the compound dissolved in dichloromethane.
;
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         17058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+3.1684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15759
_reflns_number_total             17058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           ospph3
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_cell_volume        3452.8(7)
_cod_database_code               7131885
_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_min   0.521
_shelx_estimated_absorpt_t_max   0.804
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelxl_version_number           2013-4
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 0.98870(2) 0.77473(2) 0.74907(2) 0.01026(3) Uani 1 1 d . . . . .
P P 0.83960(5) 0.83745(4) 0.76624(3) 0.01308(10) Uani 1 1 d . . . . .
O1 O 0.83065(14) 0.65662(10) 0.69591(7) 0.0146(3) Uani 1 1 d . . . . .
O2 O 1.16109(13) 0.86688(10) 0.80033(7) 0.0137(3) Uani 1 1 d . . . . .
N1 N 1.00008(16) 0.69052(12) 0.80339(9) 0.0122(3) Uani 1 1 d . . . . .
N2 N 1.04144(16) 0.82911(12) 0.67719(9) 0.0121(3) Uani 1 1 d . . . . .
C11 C 0.8116(2) 0.58869(15) 0.72553(11) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.90498(19) 0.60351(15) 0.78477(11) 0.0143(4) Uani 1 1 d . . . . .
C13 C 0.8980(2) 0.53764(16) 0.82109(12) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.7949(2) 0.45675(17) 0.80034(13) 0.0243(5) Uani 1 1 d . . . . .
C15 C 0.7022(2) 0.44274(17) 0.74166(13) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.7055(2) 0.50508(15) 0.70298(11) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.5956(2) 0.48460(17) 0.64113(12) 0.0222(5) Uani 1 1 d . . . . .
C171 C 0.5015(3) 0.3849(2) 0.62239(15) 0.0323(6) Uani 1 1 d . . . . .
C172 C 0.6425(2) 0.49691(19) 0.57884(13) 0.0264(5) Uani 1 1 d . . . . .
C173 C 0.5236(2) 0.54951(19) 0.65762(14) 0.0277(5) Uani 1 1 d . . . . .
C18 C 0.7796(3) 0.3878(2) 0.84326(16) 0.0390(7) Uani 1 1 d . . . . .
C181 C 0.7453(8) 0.4238(4) 0.9024(3) 0.077(2) Uani 0.720(5) 1 d . . P A 1
H18A H 0.7293 0.3773 0.9276 0.116 Uiso 0.720(5) 1 calc R U P A 1
H18B H 0.6695 0.4382 0.8889 0.116 Uiso 0.720(5) 1 calc R U P A 1
H18C H 0.8137 0.4803 0.9312 0.116 Uiso 0.720(5) 1 calc R U P A 1
C182 C 0.9084(5) 0.3708(4) 0.8625(3) 0.0572(14) Uani 0.720(5) 1 d . . P A 1
H18D H 0.9315 0.3497 0.8211 0.086 Uiso 0.720(5) 1 calc R U P A 1
H18E H 0.8990 0.3234 0.8869 0.086 Uiso 0.720(5) 1 calc R U P A 1
H18F H 0.9742 0.4287 0.8912 0.086 Uiso 0.720(5) 1 calc R U P A 1
C183 C 0.6880(5) 0.2897(3) 0.8015(3) 0.0453(12) Uani 0.720(5) 1 d . . P A 1
H18G H 0.7056 0.2737 0.7577 0.068 Uiso 0.720(5) 1 calc R U P A 1
H18H H 0.6017 0.2887 0.7943 0.068 Uiso 0.720(5) 1 calc R U P A 1
H18I H 0.6986 0.2447 0.8261 0.068 Uiso 0.720(5) 1 calc R U P A 1
C184 C 0.754(2) 0.3014(11) 0.8092(9) 0.077(2) Uani 0.280(5) 1 d . . P A 2
H18P H 0.7121 0.2596 0.8333 0.116 Uiso 0.280(5) 1 calc R U P A 2
H18Q H 0.8316 0.2917 0.8048 0.116 Uiso 0.280(5) 1 calc R U P A 2
H18R H 0.6983 0.2885 0.7641 0.116 Uiso 0.280(5) 1 calc R U P A 2
C185 C 0.6481(13) 0.3893(10) 0.8705(8) 0.0572(14) Uani 0.280(5) 1 d . . P A 2
H18M H 0.6658 0.4506 0.9010 0.086 Uiso 0.280(5) 1 calc R U P A 2
H18N H 0.6269 0.3420 0.8945 0.086 Uiso 0.280(5) 1 calc R U P A 2
H18O H 0.5776 0.3763 0.8314 0.086 Uiso 0.280(5) 1 calc R U P A 2
C186 C 0.8778(11) 0.4210(8) 0.9115(7) 0.0453(12) Uani 0.280(5) 1 d . . P A 2
H18J H 0.8754 0.4790 0.9382 0.068 Uiso 0.280(5) 1 calc R U P A 2
H18K H 0.9611 0.4316 0.9042 0.068 Uiso 0.280(5) 1 calc R U P A 2
H18L H 0.8597 0.3738 0.9358 0.068 Uiso 0.280(5) 1 calc R U P A 2
C21 C 1.22809(18) 0.90875(14) 0.76342(10) 0.0122(4) Uani 1 1 d . . . . .
C22 C 1.16577(18) 0.88821(14) 0.69487(10) 0.0128(4) Uani 1 1 d . . . . .
C23 C 1.22853(19) 0.92344(15) 0.64962(11) 0.0147(4) Uani 1 1 d . . . . .
C24 C 1.35160(19) 0.98309(15) 0.67297(11) 0.0150(4) Uani 1 1 d . . . . .
C25 C 1.4117(2) 1.00475(15) 0.74257(11) 0.0165(4) Uani 1 1 d . . . . .
C26 C 1.35548(19) 0.96868(15) 0.78869(10) 0.0146(4) Uani 1 1 d . . . . .
C27 C 1.4273(2) 0.99026(16) 0.86312(11) 0.0179(4) Uani 1 1 d . . . . .
C271 C 1.5641(2) 1.0540(2) 0.87839(13) 0.0283(6) Uani 1 1 d . . . . .
C272 C 1.3651(3) 1.0391(2) 0.90913(13) 0.0315(6) Uani 1 1 d . . . . .
C273 C 1.4276(2) 0.90009(19) 0.87998(13) 0.0270(5) Uani 1 1 d . . . . .
C28 C 1.4199(2) 1.02809(17) 0.62562(12) 0.0209(5) Uani 1 1 d . . . . .
C281 C 1.3628(3) 0.9686(3) 0.55232(14) 0.0424(8) Uani 1 1 d . . . . .
C282 C 1.4102(3) 1.1241(2) 0.6310(2) 0.0407(8) Uani 1 1 d . . . . .
C283 C 1.5589(2) 1.0403(2) 0.64454(14) 0.0257(5) Uani 1 1 d . . . . .
C31 C 1.11003(19) 0.70152(14) 0.85550(11) 0.0139(4) Uani 1 1 d . . . . .
C32 C 1.1983(2) 0.66398(16) 0.83693(11) 0.0179(4) Uani 1 1 d . . . . .
C33 C 1.2999(2) 0.67140(17) 0.88801(13) 0.0225(5) Uani 1 1 d . . . . .
C34 C 1.3136(2) 0.71275(18) 0.95506(13) 0.0228(5) Uani 1 1 d . . . . .
C35 C 1.2257(2) 0.74875(17) 0.97215(12) 0.0200(4) Uani 1 1 d . . . . .
C36 C 1.1225(2) 0.74439(15) 0.92298(11) 0.0159(4) Uani 1 1 d . . . . .
C37 C 1.0262(2) 0.78205(16) 0.94455(11) 0.0188(4) Uani 1 1 d . . . . .
C371 C 1.0854(3) 0.88299(19) 0.98717(15) 0.0303(6) Uani 1 1 d . . . . .
C372 C 0.9522(3) 0.7218(2) 0.98189(17) 0.0330(6) Uani 1 1 d . . . . .
C38 C 1.1877(2) 0.61768(17) 0.76391(12) 0.0225(5) Uani 1 1 d . . . . .
C381 C 1.2938(3) 0.6740(2) 0.73979(14) 0.0304(6) Uani 1 1 d . . . . .
C382 C 1.1856(4) 0.5181(2) 0.75453(17) 0.0390(7) Uani 1 1 d . . . . .
C41 C 0.97795(19) 0.80213(16) 0.60591(11) 0.0157(4) Uani 1 1 d . . . . .
C42 C 0.9228(2) 0.85984(17) 0.57805(11) 0.0200(5) Uani 1 1 d . . . . .
C43 C 0.8592(2) 0.8274(2) 0.50940(13) 0.0276(5) Uani 1 1 d . . . . .
C44 C 0.8507(2) 0.7435(2) 0.46981(13) 0.0331(6) Uani 1 1 d . . . . .
C45 C 0.9084(2) 0.6895(2) 0.49725(13) 0.0292(6) Uani 1 1 d . . . . .
C46 C 0.9763(2) 0.71872(17) 0.56555(11) 0.0194(4) Uani 1 1 d . . . . .
C47 C 1.0546(2) 0.66497(17) 0.59157(12) 0.0212(5) Uani 1 1 d . . . . .
C471 C 1.1563(2) 0.6685(2) 0.55456(14) 0.0277(5) Uani 1 1 d . . . . .
C472 C 0.9776(3) 0.56514(18) 0.58587(15) 0.0278(5) Uani 1 1 d . . . . .
C48 C 0.9309(2) 0.95398(19) 0.61934(13) 0.0255(5) Uani 1 1 d . . . . .
C481 C 1.0306(3) 1.0340(2) 0.6076(3) 0.0555(11) Uani 1 1 d . . . . .
C482 C 0.8092(3) 0.9733(2) 0.6045(2) 0.0391(7) Uani 1 1 d . . . . .
C51 C 0.9029(2) 0.96413(15) 0.79206(11) 0.0174(4) Uani 1 1 d . . . . .
C52 C 1.0225(2) 1.00836(17) 0.83602(13) 0.0235(5) Uani 1 1 d . . . . .
C53 C 1.0718(3) 1.10446(18) 0.86083(15) 0.0304(6) Uani 1 1 d . . . . .
C54 C 1.0038(3) 1.15699(19) 0.84027(15) 0.0317(6) Uani 1 1 d . . . . .
C55 C 0.8845(3) 1.11329(19) 0.79627(16) 0.0337(6) Uani 1 1 d . . . . .
C56 C 0.8338(2) 1.01741(18) 0.77259(14) 0.0261(5) Uani 1 1 d . . . . .
C61 C 0.77239(19) 0.81004(16) 0.83469(11) 0.0167(4) Uani 1 1 d . . . . .
C62 C 0.7858(2) 0.87853(18) 0.89255(12) 0.0222(5) Uani 1 1 d . . . . .
C63 C 0.7274(3) 0.8545(2) 0.94133(13) 0.0289(6) Uani 1 1 d . . . . .
C64 C 0.6566(2) 0.7638(2) 0.93366(14) 0.0302(6) Uani 1 1 d . . . . .
C65 C 0.6437(2) 0.6951(2) 0.87662(14) 0.0267(5) Uani 1 1 d . . . . .
C66 C 0.7008(2) 0.71816(17) 0.82704(12) 0.0209(5) Uani 1 1 d . . . . .
C71 C 0.69832(19) 0.80281(15) 0.69683(11) 0.0155(4) Uani 1 1 d . . . . .
C72 C 0.5918(2) 0.82038(16) 0.70842(12) 0.0193(4) Uani 1 1 d . . . . .
C73 C 0.4871(2) 0.79742(18) 0.65466(13) 0.0230(5) Uani 1 1 d . . . . .
C74 C 0.4866(2) 0.75590(18) 0.58958(13) 0.0250(5) Uani 1 1 d . . . . .
C75 C 0.5905(2) 0.73612(18) 0.57812(12) 0.0225(5) Uani 1 1 d . . . . .
C76 C 0.6961(2) 0.75926(16) 0.63186(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 1.1126(4) 0.6653(3) 0.3510(2) 0.0649(11) Uani 1 1 d . . . . .
H1A H 1.1244 0.6197 0.3151 0.078 Uiso 1 1 calc R U . . .
H1B H 1.0608 0.6308 0.3762 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 1.26327(17) 0.74060(11) 0.40791(8) 0.1025(5) Uani 1 1 d . . . . .
Cl2 Cl 1.0366(2) 0.73018(13) 0.31473(12) 0.1357(7) Uani 1 1 d . . . . .
H13 H 0.959(3) 0.5485(19) 0.8591(15) 0.022(7) Uiso 1 1 d . . . . .
H15 H 0.631(3) 0.3858(19) 0.7280(14) 0.021(7) Uiso 1 1 d . . . . .
H17A H 0.434(3) 0.376(2) 0.5809(17) 0.040(9) Uiso 1 1 d . . . . .
H17B H 0.460(3) 0.372(2) 0.6578(17) 0.036(8) Uiso 1 1 d . . . . .
H17C H 0.543(3) 0.339(2) 0.6114(16) 0.033(8) Uiso 1 1 d . . . . .
H17D H 0.568(3) 0.483(2) 0.5377(16) 0.033(8) Uiso 1 1 d . . . . .
H17E H 0.687(3) 0.456(2) 0.5683(16) 0.036(9) Uiso 1 1 d . . . . .
H17F H 0.696(3) 0.556(2) 0.5841(14) 0.020(7) Uiso 1 1 d . . . . .
H17G H 0.485(3) 0.540(2) 0.6962(16) 0.036(8) Uiso 1 1 d . . . . .
H17H H 0.574(3) 0.615(2) 0.6676(14) 0.019(7) Uiso 1 1 d . . . . .
H17I H 0.452(3) 0.535(2) 0.6171(16) 0.034(8) Uiso 1 1 d . . . . .
H23 H 1.185(2) 0.9043(18) 0.6021(13) 0.015(6) Uiso 1 1 d . . . . .
H25 H 1.493(3) 1.0439(19) 0.7577(13) 0.017(6) Uiso 1 1 d . . . . .
H27A H 1.606(3) 1.067(2) 0.9259(17) 0.033(8) Uiso 1 1 d . . . . .
H27B H 1.610(3) 1.024(2) 0.8501(17) 0.040(9) Uiso 1 1 d . . . . .
H27C H 1.567(3) 1.115(2) 0.8695(17) 0.040(9) Uiso 1 1 d . . . . .
H27D H 1.371(3) 1.102(3) 0.9002(18) 0.049(10) Uiso 1 1 d . . . . .
H27E H 1.280(3) 1.001(2) 0.9029(15) 0.031(8) Uiso 1 1 d . . . . .
H27F H 1.407(3) 1.054(2) 0.9538(17) 0.036(9) Uiso 1 1 d . . . . .
H27G H 1.343(3) 0.857(2) 0.8718(15) 0.028(8) Uiso 1 1 d . . . . .
H27H H 1.474(3) 0.916(2) 0.9267(17) 0.035(8) Uiso 1 1 d . . . . .
H27I H 1.468(3) 0.867(2) 0.8505(17) 0.041(9) Uiso 1 1 d . . . . .
H28A H 1.376(4) 0.906(3) 0.551(2) 0.063(12) Uiso 1 1 d . . . . .
H28B H 1.410(4) 0.999(3) 0.5216(19) 0.056(11) Uiso 1 1 d . . . . .
H28C H 1.280(4) 0.963(3) 0.5350(18) 0.048(10) Uiso 1 1 d . . . . .
H28D H 1.449(4) 1.168(3) 0.677(2) 0.065(13) Uiso 1 1 d . . . . .
H28E H 1.326(3) 1.122(2) 0.6206(17) 0.044(9) Uiso 1 1 d . . . . .
H28F H 1.447(4) 1.152(3) 0.602(2) 0.055(11) Uiso 1 1 d . . . . .
H28G H 1.575(3) 0.983(2) 0.6455(16) 0.035(8) Uiso 1 1 d . . . . .
H28H H 1.601(3) 1.081(2) 0.6879(15) 0.025(7) Uiso 1 1 d . . . . .
H28I H 1.597(3) 1.066(2) 0.6120(16) 0.032(8) Uiso 1 1 d . . . . .
H33 H 1.359(3) 0.648(2) 0.8767(16) 0.035(8) Uiso 1 1 d . . . . .
H34 H 1.379(3) 0.7192(19) 0.9880(14) 0.023(7) Uiso 1 1 d . . . . .
H35 H 1.236(3) 0.777(2) 1.0187(15) 0.023(7) Uiso 1 1 d . . . . .
H37 H 0.968(3) 0.7782(19) 0.9046(14) 0.022(7) Uiso 1 1 d . . . . .
H37A H 1.020(3) 0.909(2) 0.9962(16) 0.037(9) Uiso 1 1 d . . . . .
H37B H 1.145(3) 0.893(3) 1.0318(19) 0.050(10) Uiso 1 1 d . . . . .
H37C H 1.127(4) 0.922(3) 0.964(2) 0.058(11) Uiso 1 1 d . . . . .
H37D H 1.001(3) 0.721(2) 1.0184(17) 0.035(9) Uiso 1 1 d . . . . .
H37E H 0.892(3) 0.747(2) 0.9992(16) 0.034(8) Uiso 1 1 d . . . . .
H37F H 0.918(4) 0.658(3) 0.956(2) 0.056(11) Uiso 1 1 d . . . . .
H38 H 1.109(3) 0.614(2) 0.7357(14) 0.024(7) Uiso 1 1 d . . . . .
H38A H 1.291(3) 0.732(2) 0.7415(17) 0.039(9) Uiso 1 1 d . . . . .
H38B H 1.287(3) 0.641(2) 0.6922(16) 0.035(8) Uiso 1 1 d . . . . .
H38C H 1.372(3) 0.678(2) 0.7660(18) 0.043(9) Uiso 1 1 d . . . . .
H38D H 1.266(4) 0.514(3) 0.7782(19) 0.052(11) Uiso 1 1 d . . . . .
H38E H 1.179(3) 0.488(2) 0.7058(18) 0.042(9) Uiso 1 1 d . . . . .
H38F H 1.122(4) 0.484(3) 0.7683(19) 0.051(11) Uiso 1 1 d . . . . .
H43 H 0.819(3) 0.865(2) 0.4917(15) 0.027(7) Uiso 1 1 d . . . . .
H44 H 0.805(3) 0.723(2) 0.4241(17) 0.040(9) Uiso 1 1 d . . . . .
H45 H 0.905(3) 0.633(2) 0.4714(16) 0.032(8) Uiso 1 1 d . . . . .
H47 H 1.093(2) 0.6940(17) 0.6383(13) 0.011(6) Uiso 1 1 d . . . . .
H47A H 1.207(3) 0.637(2) 0.5722(15) 0.030(8) Uiso 1 1 d . . . . .
H47B H 1.119(3) 0.636(2) 0.5067(16) 0.027(7) Uiso 1 1 d . . . . .
H47C H 1.204(3) 0.731(2) 0.5588(15) 0.026(7) Uiso 1 1 d . . . . .
H47D H 1.034(3) 0.533(2) 0.6029(15) 0.031(8) Uiso 1 1 d . . . . .
H47E H 0.928(3) 0.532(2) 0.5408(18) 0.039(9) Uiso 1 1 d . . . . .
H47F H 0.919(3) 0.563(2) 0.6139(15) 0.029(8) Uiso 1 1 d . . . . .
H48 H 0.954(3) 0.955(2) 0.6678(17) 0.037(9) Uiso 1 1 d . . . . .
H48A H 0.997(6) 1.027(4) 0.561(3) 0.13(2) Uiso 1 1 d . . . . .
H48B H 1.121(5) 1.031(4) 0.631(3) 0.099(17) Uiso 1 1 d . . . . .
H48C H 1.022(4) 1.094(3) 0.634(2) 0.081(14) Uiso 1 1 d . . . . .
H48D H 0.827(4) 1.038(3) 0.637(2) 0.064(12) Uiso 1 1 d . . . . .
H48E H 0.789(4) 0.975(3) 0.559(2) 0.055(11) Uiso 1 1 d . . . . .
H48F H 0.738(4) 0.923(3) 0.614(2) 0.074(13) Uiso 1 1 d . . . . .
H52 H 1.069(3) 0.975(2) 0.8478(17) 0.041(9) Uiso 1 1 d . . . . .
H53 H 1.152(3) 1.133(3) 0.8884(18) 0.049(10) Uiso 1 1 d . . . . .
H54 H 1.048(3) 1.216(2) 0.8511(17) 0.036(9) Uiso 1 1 d . . . . .
H55 H 0.838(3) 1.150(2) 0.7787(16) 0.034(8) Uiso 1 1 d . . . . .
H56 H 0.751(3) 0.988(2) 0.7420(16) 0.035(8) Uiso 1 1 d . . . . .
H62 H 0.831(3) 0.942(2) 0.8981(15) 0.027(8) Uiso 1 1 d . . . . .
H63 H 0.733(3) 0.900(2) 0.9780(16) 0.035(8) Uiso 1 1 d . . . . .
H64 H 0.620(3) 0.748(2) 0.9671(17) 0.041(9) Uiso 1 1 d . . . . .
H65 H 0.604(3) 0.637(2) 0.8706(14) 0.021(7) Uiso 1 1 d . . . . .
H66 H 0.692(3) 0.671(2) 0.7889(14) 0.022(7) Uiso 1 1 d . . . . .
H72 H 0.589(3) 0.847(2) 0.7522(16) 0.029(8) Uiso 1 1 d . . . . .
H73 H 0.416(3) 0.812(2) 0.6621(15) 0.027(7) Uiso 1 1 d . . . . .
H74 H 0.416(3) 0.741(2) 0.5537(16) 0.030(8) Uiso 1 1 d . . . . .
H75 H 0.593(3) 0.7101(19) 0.5346(15) 0.022(7) Uiso 1 1 d . . . . .
H76 H 0.767(3) 0.7411(19) 0.6250(14) 0.024(7) 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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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 148.17(7) . . ?
N1 Os O2 93.01(7) . . ?
N2 Os O2 78.81(7) . . ?
N1 Os O1 77.82(7) . . ?
N2 Os O1 103.87(6) . . ?
O2 Os O1 166.69(6) . . ?
N1 Os P 111.47(5) . . ?
N2 Os P 100.16(5) . . ?
O2 Os P 110.23(5) . . ?
O1 Os P 82.34(4) . . ?
C71 P C51 106.59(10) . . ?
C71 P C61 101.19(10) . . ?
C51 P C61 103.00(10) . . ?
C71 P Os 117.79(7) . . ?
C51 P Os 112.27(7) . . ?
C61 P Os 114.42(7) . . ?
C11 O1 Os 114.49(13) . . ?
C21 O2 Os 115.83(12) . . ?
C12 N1 C31 114.62(17) . . ?
C12 N1 Os 118.81(14) . . ?
C31 N1 Os 125.59(13) . . ?
C22 N2 C41 114.74(17) . . ?
C22 N2 Os 115.17(13) . . ?
C41 N2 Os 128.80(14) . . ?
O1 C11 C12 115.69(19) . . ?
O1 C11 C16 125.42(19) . . ?
C12 C11 C16 118.9(2) . . ?
N1 C12 C13 124.91(19) . . ?
N1 C12 C11 112.98(18) . . ?
C13 C12 C11 122.1(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 119.5(18) . . ?
C12 C13 H13 120.8(19) . . ?
C13 C14 C15 117.9(2) . . ?
C13 C14 C18 120.4(2) . . ?
C15 C14 C18 121.6(2) . . ?
C16 C15 C14 124.8(2) . . ?
C16 C15 H15 118.6(17) . . ?
C14 C15 H15 116.7(17) . . ?
C15 C16 C11 116.7(2) . . ?
C15 C16 C17 120.4(2) . . ?
C11 C16 C17 122.8(2) . . ?
C173 C17 C172 110.3(2) . . ?
C173 C17 C16 109.1(2) . . ?
C172 C17 C16 111.0(2) . . ?
C173 C17 C171 106.9(2) . . ?
C172 C17 C171 107.3(2) . . ?
C16 C17 C171 112.2(2) . . ?
C17 C171 H17A 107.7(19) . . ?
C17 C171 H17B 113.4(19) . . ?
H17A C171 H17B 107(3) . . ?
C17 C171 H17C 110.5(18) . . ?
H17A C171 H17C 108(3) . . ?
H17B C171 H17C 110(3) . . ?
C17 C172 H17D 110.2(18) . . ?
C17 C172 H17E 111(2) . . ?
H17D C172 H17E 109(3) . . ?
C17 C172 H17F 114.0(17) . . ?
H17D C172 H17F 106(2) . . ?
H17E C172 H17F 106(3) . . ?
C17 C173 H17G 113.3(18) . . ?
C17 C173 H17H 113.1(16) . . ?
H17G C173 H17H 109(2) . . ?
C17 C173 H17I 108.4(18) . . ?
H17G C173 H17I 106(3) . . ?
H17H C173 H17I 107(2) . . ?
C184 C18 C186 115.1(11) . . ?
C184 C18 C14 114.4(7) . . ?
C181 C18 C14 110.0(3) . . ?
C186 C18 C14 115.0(4) . . ?
C181 C18 C183 112.9(4) . . ?
C14 C18 C183 112.0(3) . . ?
C181 C18 C182 111.6(5) . . ?
C14 C18 C182 108.0(3) . . ?
C183 C18 C182 102.0(3) . . ?
C184 C18 C185 105.7(11) . . ?
C186 C18 C185 99.8(8) . . ?
C14 C18 C185 104.5(4) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C18 C184 H18P 109.5 . . ?
C18 C184 H18Q 109.5 . . ?
H18P C184 H18Q 109.5 . . ?
C18 C184 H18R 109.5 . . ?
H18P C184 H18R 109.5 . . ?
H18Q C184 H18R 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18J 109.5 . . ?
C18 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C18 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
O2 C21 C22 115.55(18) . . ?
O2 C21 C26 124.43(18) . . ?
C22 C21 C26 120.00(19) . . ?
N2 C22 C21 113.88(18) . . ?
N2 C22 C23 125.01(18) . . ?
C21 C22 C23 121.09(19) . . ?
C24 C23 C22 120.11(19) . . ?
C24 C23 H23 120.9(16) . . ?
C22 C23 H23 119.0(16) . . ?
C23 C24 C25 117.83(19) . . ?
C23 C24 C28 121.29(19) . . ?
C25 C24 C28 120.83(19) . . ?
C26 C25 C24 124.2(2) . . ?
C26 C25 H25 118.2(17) . . ?
C24 C25 H25 117.5(17) . . ?
C25 C26 C21 116.68(19) . . ?
C25 C26 C27 122.13(19) . . ?
C21 C26 C27 121.18(19) . . ?
C273 C27 C272 109.7(2) . . ?
C273 C27 C271 107.8(2) . . ?
C272 C27 C271 107.7(2) . . ?
C273 C27 C26 109.79(19) . . ?
C272 C27 C26 109.75(19) . . ?
C271 C27 C26 112.05(19) . . ?
C27 C271 H27A 109.6(19) . . ?
C27 C271 H27B 110.7(19) . . ?
H27A C271 H27B 109(3) . . ?
C27 C271 H27C 109.4(19) . . ?
H27A C271 H27C 107(3) . . ?
H27B C271 H27C 110(3) . . ?
C27 C272 H27D 109(2) . . ?
C27 C272 H27E 111.3(19) . . ?
H27D C272 H27E 112(3) . . ?
C27 C272 H27F 111(2) . . ?
H27D C272 H27F 105(3) . . ?
H27E C272 H27F 109(3) . . ?
C27 C273 H27G 111.9(18) . . ?
C27 C273 H27H 107.3(19) . . ?
H27G C273 H27H 111(3) . . ?
C27 C273 H27I 111(2) . . ?
H27G C273 H27I 105(3) . . ?
H27H C273 H27I 110(3) . . ?
C281 C28 C283 107.5(2) . . ?
C281 C28 C282 109.2(3) . . ?
C283 C28 C282 108.1(2) . . ?
C281 C28 C24 111.0(2) . . ?
C283 C28 C24 111.51(19) . . ?
C282 C28 C24 109.4(2) . . ?
C28 C281 H28A 106(2) . . ?
C28 C281 H28B 110(2) . . ?
H28A C281 H28B 109(3) . . ?
C28 C281 H28C 113(2) . . ?
H28A C281 H28C 115(3) . . ?
H28B C281 H28C 105(3) . . ?
C28 C282 H28D 114(2) . . ?
C28 C282 H28E 112(2) . . ?
H28D C282 H28E 104(3) . . ?
C28 C282 H28F 111(2) . . ?
H28D C282 H28F 107(3) . . ?
H28E C282 H28F 107(3) . . ?
C28 C283 H28G 114.2(19) . . ?
C28 C283 H28H 112.1(18) . . ?
H28G C283 H28H 105(3) . . ?
C28 C283 H28I 108.5(18) . . ?
H28G C283 H28I 109(3) . . ?
H28H C283 H28I 109(3) . . ?
C36 C31 C32 121.54(19) . . ?
C36 C31 N1 119.66(18) . . ?
C32 C31 N1 118.71(19) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C38 119.4(2) . . ?
C31 C32 C38 122.7(2) . . ?
C34 C33 C32 121.6(2) . . ?
C34 C33 H33 119(2) . . ?
C32 C33 H33 119(2) . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 117.9(18) . . ?
C33 C34 H34 122.5(18) . . ?
C34 C35 C36 121.4(2) . . ?
C34 C35 H35 119.1(17) . . ?
C36 C35 H35 119.5(17) . . ?
C35 C36 C31 118.0(2) . . ?
C35 C36 C37 119.4(2) . . ?
C31 C36 C37 122.53(19) . . ?
C36 C37 C372 111.0(2) . . ?
C36 C37 C371 112.1(2) . . ?
C372 C37 C371 110.9(2) . . ?
C36 C37 H37 107.5(17) . . ?
C372 C37 H37 106.5(18) . . ?
C371 C37 H37 108.7(17) . . ?
C37 C371 H37A 111.0(19) . . ?
C37 C371 H37B 114(2) . . ?
H37A C371 H37B 108(3) . . ?
C37 C371 H37C 112(2) . . ?
H37A C371 H37C 103(3) . . ?
H37B C371 H37C 108(3) . . ?
C37 C372 H37D 111(2) . . ?
C37 C372 H37E 112.5(18) . . ?
H37D C372 H37E 103(3) . . ?
C37 C372 H37F 111(2) . . ?
H37D C372 H37F 103(3) . . ?
H37E C372 H37F 116(3) . . ?
C32 C38 C381 111.1(2) . . ?
C32 C38 C382 111.5(2) . . ?
C381 C38 C382 110.4(2) . . ?
C32 C38 H38 108.8(17) . . ?
C381 C38 H38 108.1(17) . . ?
C382 C38 H38 106.9(17) . . ?
C38 C381 H38A 111(2) . . ?
C38 C381 H38B 109.6(19) . . ?
H38A C381 H38B 110(3) . . ?
C38 C381 H38C 110(2) . . ?
H38A C381 H38C 111(3) . . ?
H38B C381 H38C 105(3) . . ?
C38 C382 H38D 113(2) . . ?
C38 C382 H38E 111(2) . . ?
H38D C382 H38E 101(3) . . ?
C38 C382 H38F 111(2) . . ?
H38D C382 H38F 110(3) . . ?
H38E C382 H38F 111(3) . . ?
C46 C41 C42 121.6(2) . . ?
C46 C41 N2 117.79(19) . . ?
C42 C41 N2 120.6(2) . . ?
C43 C42 C41 117.1(2) . . ?
C43 C42 C48 119.8(2) . . ?
C41 C42 C48 123.0(2) . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 121.4(18) . . ?
C42 C43 H43 116.5(18) . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120(2) . . ?
C45 C44 H44 120(2) . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 122.0(19) . . ?
C46 C45 H45 116.9(19) . . ?
C45 C46 C41 117.9(2) . . ?
C45 C46 C47 119.5(2) . . ?
C41 C46 C47 122.28(19) . . ?
C46 C47 C472 113.5(2) . . ?
C46 C47 C471 109.2(2) . . ?
C472 C47 C471 110.9(2) . . ?
C46 C47 H47 108.0(15) . . ?
C472 C47 H47 106.0(15) . . ?
C471 C47 H47 109.0(15) . . ?
C47 C471 H47A 109.0(19) . . ?
C47 C471 H47B 110.5(17) . . ?
H47A C471 H47B 107(2) . . ?
C47 C471 H47C 110.2(18) . . ?
H47A C471 H47C 112(3) . . ?
H47B C471 H47C 108(2) . . ?
C47 C472 H47D 110.0(18) . . ?
C47 C472 H47E 113(2) . . ?
H47D C472 H47E 110(3) . . ?
C47 C472 H47F 111.3(18) . . ?
H47D C472 H47F 106(2) . . ?
H47E C472 H47F 106(3) . . ?
C482 C48 C42 114.2(2) . . ?
C482 C48 C481 106.2(2) . . ?
C42 C48 C481 112.0(2) . . ?
C482 C48 H48 108.3(19) . . ?
C42 C48 H48 106.9(19) . . ?
C481 C48 H48 109.0(19) . . ?
C48 C481 H48A 101(4) . . ?
C48 C481 H48B 106(3) . . ?
H48A C481 H48B 126(5) . . ?
C48 C481 H48C 106(3) . . ?
H48A C481 H48C 106(4) . . ?
H48B C481 H48C 110(4) . . ?
C48 C482 H48D 106(2) . . ?
C48 C482 H48E 109(2) . . ?
H48D C482 H48E 110(3) . . ?
C48 C482 H48F 110(2) . . ?
H48D C482 H48F 110(3) . . ?
H48E C482 H48F 111(3) . . ?
C52 C51 C56 119.1(2) . . ?
C52 C51 P 118.15(17) . . ?
C56 C51 P 122.65(18) . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 H52 120(2) . . ?
C53 C52 H52 120(2) . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120(2) . . ?
C52 C53 H53 120(2) . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 114(2) . . ?
C55 C54 H54 126(2) . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 119.3(19) . . ?
C54 C55 H55 120.1(19) . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 119.7(19) . . ?
C51 C56 H56 120.1(19) . . ?
C66 C61 C62 119.4(2) . . ?
C66 C61 P 118.38(17) . . ?
C62 C61 P 122.18(18) . . ?
C63 C62 C61 119.8(2) . . ?
C63 C62 H62 119.0(18) . . ?
C61 C62 H62 121.1(18) . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 H63 120(2) . . ?
C62 C63 H63 120(2) . . ?
C63 C64 C65 119.9(2) . . ?
C63 C64 H64 120(2) . . ?
C65 C64 H64 120(2) . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 116.3(19) . . ?
C64 C65 H65 123.5(19) . . ?
C65 C66 C61 120.1(2) . . ?
C65 C66 H66 119.2(18) . . ?
C61 C66 H66 120.7(18) . . ?
C76 C71 C72 119.4(2) . . ?
C76 C71 P 120.02(16) . . ?
C72 C71 P 120.57(17) . . ?
C73 C72 C71 119.9(2) . . ?
C73 C72 H72 118.4(19) . . ?
C71 C72 H72 121.7(19) . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.5(18) . . ?
C72 C73 H73 120.1(18) . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 119.9(19) . . ?
C73 C74 H74 120.1(19) . . ?
C74 C75 C76 120.0(2) . . ?
C74 C75 H75 120.9(17) . . ?
C76 C75 H75 119.1(17) . . ?
C71 C76 C75 120.4(2) . . ?
C71 C76 H76 118.9(17) . . ?
C75 C76 H76 120.6(17) . . ?
Cl2 C1 Cl1 110.0(2) . . ?
Cl2 C1 H1A 109.7 . . ?
Cl1 C1 H1A 109.7 . . ?
Cl2 C1 H1B 109.7 . . ?
Cl1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
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 1.9331(17) . ?
Os N2 1.9874(17) . ?
Os O2 2.0167(15) . ?
Os O1 2.0960(15) . ?
Os P 2.2881(6) . ?
P C71 1.826(2) . ?
P C51 1.827(2) . ?
P C61 1.828(2) . ?
O1 C11 1.327(3) . ?
O2 C21 1.331(2) . ?
N1 C12 1.399(3) . ?
N1 C31 1.453(3) . ?
N2 C22 1.392(3) . ?
N2 C41 1.446(3) . ?
C11 C12 1.410(3) . ?
C11 C16 1.423(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.91(3) . ?
C14 C15 1.401(3) . ?
C14 C18 1.538(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.538(3) . ?
C17 C173 1.532(4) . ?
C17 C172 1.535(4) . ?
C17 C171 1.538(3) . ?
C171 H17A 1.00(3) . ?
C171 H17B 0.98(3) . ?
C171 H17C 1.00(3) . ?
C172 H17D 1.03(3) . ?
C172 H17E 0.96(3) . ?
C172 H17F 0.93(3) . ?
C173 H17G 1.02(3) . ?
C173 H17H 0.97(3) . ?
C173 H17I 1.00(3) . ?
C18 C184 1.314(17) . ?
C18 C181 1.436(6) . ?
C18 C186 1.528(12) . ?
C18 C183 1.545(5) . ?
C18 C182 1.591(6) . ?
C18 C185 1.737(16) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18P 0.9800 . ?
C184 H18Q 0.9800 . ?
C184 H18R 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C21 C22 1.403(3) . ?
C21 C26 1.421(3) . ?
C22 C23 1.407(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.97(3) . ?
C24 C25 1.414(3) . ?
C24 C28 1.540(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.91(3) . ?
C26 C27 1.538(3) . ?
C27 C273 1.532(3) . ?
C27 C272 1.533(3) . ?
C27 C271 1.534(3) . ?
C271 H27A 0.97(3) . ?
C271 H27B 1.01(3) . ?
C271 H27C 1.00(4) . ?
C272 H27D 1.02(4) . ?
C272 H27E 0.96(3) . ?
C272 H27F 0.92(3) . ?
C273 H27G 0.97(3) . ?
C273 H27H 0.96(3) . ?
C273 H27I 1.00(4) . ?
C28 C281 1.527(4) . ?
C28 C283 1.530(3) . ?
C28 C282 1.533(4) . ?
C281 H28A 1.03(4) . ?
C281 H28B 1.03(4) . ?
C281 H28C 0.93(4) . ?
C282 H28D 0.99(4) . ?
C282 H28E 0.95(4) . ?
C282 H28F 0.91(4) . ?
C283 H28G 0.97(3) . ?
C283 H28H 0.94(3) . ?
C283 H28I 0.97(3) . ?
C31 C36 1.398(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.392(3) . ?
C32 C38 1.521(3) . ?
C33 C34 1.381(4) . ?
C33 H33 0.91(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.89(3) . ?
C35 C36 1.398(3) . ?
C35 H35 0.96(3) . ?
C36 C37 1.515(3) . ?
C37 C372 1.525(4) . ?
C37 C371 1.525(3) . ?
C37 H37 0.95(3) . ?
C371 H37A 0.99(3) . ?
C371 H37B 1.01(4) . ?
C371 H37C 0.94(4) . ?
C372 H37D 0.86(3) . ?
C372 H37E 0.99(3) . ?
C372 H37F 0.96(4) . ?
C38 C381 1.526(4) . ?
C38 C382 1.532(4) . ?
C38 H38 0.96(3) . ?
C381 H38A 0.92(4) . ?
C381 H38B 1.01(3) . ?
C381 H38C 0.94(4) . ?
C382 H38D 1.00(4) . ?
C382 H38E 1.01(4) . ?
C382 H38F 0.90(4) . ?
C41 C46 1.403(3) . ?
C41 C42 1.414(3) . ?
C42 C43 1.395(3) . ?
C42 C48 1.523(4) . ?
C43 C44 1.375(4) . ?
C43 H43 0.95(3) . ?
C44 C45 1.377(4) . ?
C44 H44 0.94(3) . ?
C45 C46 1.403(3) . ?
C45 H45 0.94(3) . ?
C46 C47 1.517(3) . ?
C47 C472 1.524(4) . ?
C47 C471 1.528(3) . ?
C47 H47 0.95(3) . ?
C471 H47A 0.94(3) . ?
C471 H47B 0.97(3) . ?
C471 H47C 0.96(3) . ?
C472 H47D 1.00(3) . ?
C472 H47E 0.96(3) . ?
C472 H47F 0.98(3) . ?
C48 C482 1.522(4) . ?
C48 C481 1.533(4) . ?
C48 H48 1.00(3) . ?
C481 H48A 0.95(6) . ?
C481 H48B 1.09(5) . ?
C481 H48C 1.04(5) . ?
C482 H48D 1.04(4) . ?
C482 H48E 0.94(4) . ?
C482 H48F 1.04(5) . ?
C51 C52 1.390(3) . ?
C51 C56 1.391(3) . ?
C52 C53 1.390(3) . ?
C52 H52 0.89(3) . ?
C53 C54 1.379(4) . ?
C53 H53 0.92(4) . ?
C54 C55 1.388(4) . ?
C54 H54 0.87(3) . ?
C55 C56 1.386(4) . ?
C55 H55 0.98(3) . ?
C56 H56 0.96(3) . ?
C61 C66 1.393(3) . ?
C61 C62 1.398(3) . ?
C62 C63 1.386(4) . ?
C62 H62 0.94(3) . ?
C63 C64 1.375(4) . ?
C63 H63 0.92(3) . ?
C64 C65 1.390(4) . ?
C64 H64 0.92(3) . ?
C65 C66 1.389(3) . ?
C65 H65 0.87(3) . ?
C66 H66 0.94(3) . ?
C71 C76 1.387(3) . ?
C71 C72 1.402(3) . ?
C72 C73 1.388(3) . ?
C72 H72 0.94(3) . ?
C73 C74 1.387(4) . ?
C73 H73 0.96(3) . ?
C74 C75 1.386(3) . ?
C74 H74 0.93(3) . ?
C75 C76 1.393(3) . ?
C75 H75 0.93(3) . ?
C76 H76 0.98(3) . ?
C1 Cl2 1.733(5) . ?
C1 Cl1 1.809(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
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 -0.094 0.144 0.542 7.2 0.0 ?
2 0.094 0.856 0.458 7.2 0.0 ?
3 0.500 0.500 1.000 425.5 92.1 ?
