#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/29/4082966.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_4082966
loop_
_publ_author_name
'Hill, Anthony F.'
'McQueen, Caitlin M. A.'
_publ_section_title
;
 Arrested B--H Activation en Route to Installation of a PBP Pincer Ligand
 on Ruthenium and Osmium
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1977
_journal_paper_doi               10.1021/om5001106
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C50 H44 B1 Cl2 N2 Os1 P3, 0.5(C7 H8)'
_chemical_formula_sum            'C53.5 H48 B Cl2 N2 Os P3'
_chemical_formula_weight         1083.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.0176(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.42330(10)
_cell_length_b                   20.3953(2)
_cell_length_c                   18.8159(2)
_cell_measurement_reflns_used    72954
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.55
_cell_volume                     4764.56(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102412
_diffrn_reflns_theta_full        27.484
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.585
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.0103199
_refine_ls_shift/su_mean         0.0003594
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 4.18P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0538
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0538
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9626
_reflns_number_total             10913
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.68
_oxford_diffrn_Wilson_scale      43.31
_oxford_refine_ls_r_factor_ref   0.0272
_oxford_refine_ls_scale          0.18853(4)
_oxford_reflns_number_all        10912
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om5001106_si_001.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4082965--4082967.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C53.50 H48 B1 Cl2 N2 Os1 P3'
_cod_database_code               4082966
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, OS(1,U'S) UNTIL C(87) 
REM CONT C(81,U[ISO]) UNTIL C(87) 
CONT H(1, X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) H   ( 872,X'S) H   ( 873,X'S) 
CONT H   ( 881,X'S) H   ( 882,X'S) H   ( 883,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
U(IJ) 0.0, 0.01 = C(81) TO C(82) 
U(IJ) 0.0, 0.01 = C(82) TO C(83) 
U(IJ) 0.0, 0.01 = C(83) TO C(84) 
U(IJ) 0.0, 0.01 = C(84) TO C(85) 
U(IJ) 0.0, 0.01 = C(85) TO C(86) 
U(IJ) 0.0, 0.01 = C(86) TO C(81) 
U(IJ) 0.0, 0.01 = C(87) TO C(81) 
DIST 1.39, 0.01 = C(81) TO C(82), C(82) TO C(83), C(83) TO C(84) 
DIST 1.39, 0.01 = C(84) TO C(85), C(85) TO C(86), C(86) TO C(81) 
DIST 1.5, 0.02 = C(81) TO C(87) 
ANGLE 120, 0.1 = C(81) TO C(82) TO C(83), C(82) TO C(83) TO C(84) 
ANGLE 120, 0.1 = C(83) TO C(84) TO C(85), C(84) TO C(85) TO C(86) 
ANGLE 120, 0.1 = C(85) TO C(86) TO C(81), C(86) TO C(81) TO C(82) 
ANGLE 120, 0.1 = C(86) TO C(81) TO C(87), C(82) TO C(81) TO C(87) 
LIMIT 0.001 FOR C(82,X) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Os1 Os 0.705059(6) 0.626702(4) 0.816979(4) 0.0196 1.0000 Uani . .
Cl1 Cl 0.66382(5) 0.50856(3) 0.82941(3) 0.0300 1.0000 Uani . .
Cl2 Cl 0.74949(5) 0.61693(3) 0.94522(3) 0.0290 1.0000 Uani . .
P1 P 0.87336(5) 0.58846(3) 0.77353(3) 0.0246 1.0000 Uani . .
P2 P 0.51397(4) 0.64002(3) 0.81479(3) 0.0224 1.0000 Uani . .
P3 P 0.74908(4) 0.73763(3) 0.83367(3) 0.0223 1.0000 Uani . .
N1 N 0.72747(15) 0.55256(9) 0.67105(10) 0.0256 1.0000 Uani . .
N2 N 0.54934(15) 0.57493(9) 0.69366(10) 0.0259 1.0000 Uani . .
B1 B 0.6584(2) 0.58767(12) 0.71687(13) 0.0235 1.0000 Uani . .
C1 C 0.83366(19) 0.53314(12) 0.69733(12) 0.0303 1.0000 Uani . .
C2 C 0.46371(18) 0.58296(12) 0.74322(12) 0.0285 1.0000 Uani . .
C3 C 0.6613(2) 0.51139(11) 0.62883(12) 0.0287 1.0000 Uani . .
C4 C 0.5530(2) 0.52427(11) 0.64307(12) 0.0286 1.0000 Uani . .
C5 C 0.4710(2) 0.48828(14) 0.61035(14) 0.0397 1.0000 Uani . .
C6 C 0.4998(3) 0.43927(15) 0.56279(15) 0.0508 1.0000 Uani . .
C7 C 0.6060(3) 0.42737(14) 0.54798(15) 0.0476 1.0000 Uani . .
C8 C 0.6893(2) 0.46333(13) 0.58088(13) 0.0373 1.0000 Uani . .
C11 C 0.96313(18) 0.64461(13) 0.72732(12) 0.0291 1.0000 Uani . .
C12 C 0.9289(2) 0.66934(14) 0.66166(14) 0.0371 1.0000 Uani . .
C13 C 0.9932(3) 0.71236(17) 0.62472(16) 0.0517 1.0000 Uani . .
C14 C 1.0928(3) 0.73002(18) 0.65293(19) 0.0580 1.0000 Uani . .
C15 C 1.1287(2) 0.70505(16) 0.71765(17) 0.0500 1.0000 Uani . .
C16 C 1.0638(2) 0.66307(14) 0.75519(14) 0.0366 1.0000 Uani . .
C21 C 0.96572(19) 0.53238(13) 0.82090(13) 0.0319 1.0000 Uani . .
C22 C 1.0541(2) 0.50679(15) 0.78616(14) 0.0419 1.0000 Uani . .
C23 C 1.1169(3) 0.45866(17) 0.81822(16) 0.0525 1.0000 Uani . .
C24 C 1.0925(3) 0.43544(17) 0.88450(17) 0.0565 1.0000 Uani . .
C25 C 1.0053(3) 0.45977(16) 0.91875(16) 0.0534 1.0000 Uani . .
C26 C 0.9412(2) 0.50829(14) 0.88722(14) 0.0401 1.0000 Uani . .
C31 C 0.45309(17) 0.71705(11) 0.78192(12) 0.0257 1.0000 Uani . .
C32 C 0.45090(19) 0.72946(12) 0.70888(13) 0.0307 1.0000 Uani . .
C33 C 0.4024(2) 0.78601(14) 0.68147(15) 0.0396 1.0000 Uani . .
C34 C 0.3577(2) 0.83103(13) 0.72638(16) 0.0408 1.0000 Uani . .
C35 C 0.3614(2) 0.81990(13) 0.79891(16) 0.0398 1.0000 Uani . .
C36 C 0.40794(19) 0.76297(12) 0.82661(14) 0.0323 1.0000 Uani . .
C41 C 0.42611(19) 0.61568(12) 0.88621(13) 0.0280 1.0000 Uani . .
C42 C 0.3149(2) 0.61674(16) 0.87542(15) 0.0443 1.0000 Uani . .
C43 C 0.2482(2) 0.59308(18) 0.92682(17) 0.0521 1.0000 Uani . .
C44 C 0.2922(2) 0.56887(17) 0.98983(16) 0.0509 1.0000 Uani . .
C45 C 0.4020(2) 0.56813(17) 1.00135(16) 0.0516 1.0000 Uani . .
C46 C 0.4699(2) 0.59108(15) 0.94945(14) 0.0387 1.0000 Uani . .
C51 C 0.70330(18) 0.77394(11) 0.91727(12) 0.0258 1.0000 Uani . .
C52 C 0.7598(2) 0.82609(12) 0.94840(13) 0.0322 1.0000 Uani . .
C53 C 0.7282(2) 0.85280(13) 1.01214(13) 0.0358 1.0000 Uani . .
C54 C 0.6400(2) 0.82797(13) 1.04533(13) 0.0358 1.0000 Uani . .
C55 C 0.5825(2) 0.77653(13) 1.01480(13) 0.0337 1.0000 Uani . .
C56 C 0.61473(19) 0.74948(12) 0.95091(12) 0.0281 1.0000 Uani . .
C61 C 0.89338(19) 0.75760(12) 0.84478(13) 0.0312 1.0000 Uani . .
C62 C 0.9420(2) 0.80713(14) 0.80699(15) 0.0406 1.0000 Uani . .
C63 C 1.0476(2) 0.82547(17) 0.82444(19) 0.0554 1.0000 Uani . .
C64 C 1.1041(2) 0.79457(19) 0.87954(19) 0.0600 1.0000 Uani . .
C65 C 1.0569(2) 0.74483(18) 0.91652(17) 0.0517 1.0000 Uani . .
C66 C 0.9513(2) 0.72555(15) 0.89919(14) 0.0395 1.0000 Uani . .
C71 C 0.69975(18) 0.79560(11) 0.76526(12) 0.0261 1.0000 Uani . .
C72 C 0.7242(2) 0.78461(12) 0.69427(13) 0.0320 1.0000 Uani . .
C73 C 0.6901(2) 0.82808(14) 0.64159(14) 0.0386 1.0000 Uani . .
C74 C 0.6286(2) 0.88200(13) 0.65878(16) 0.0430 1.0000 Uani . .
C75 C 0.6021(2) 0.89248(13) 0.72844(16) 0.0405 1.0000 Uani . .
C76 C 0.6382(2) 0.84998(12) 0.78191(14) 0.0319 1.0000 Uani . .
C81 C 0.9590(9) 0.4841(5) 0.4758(5) 0.1482 0.5000 Uani D U
C82 C 1.0025(9) 0.4459(6) 0.5295(9) 0.1379 0.5000 Uani D U
C83 C 1.0770(9) 0.4729(6) 0.5792(5) 0.1382 0.5000 Uani D U
C84 C 1.1100(16) 0.5358(7) 0.5719(9) 0.1637 0.5000 Uani D U
C85 C 1.0628(11) 0.5751(5) 0.5199(6) 0.1636 0.5000 Uani D U
C86 C 0.9887(14) 0.5484(6) 0.4706(9) 0.1540 0.5000 Uani D U
C87 C 0.8806(19) 0.4543(7) 0.4205(10) 0.1743 0.5000 Uani D U
H1 H 0.6914 0.6544 0.7399 0.0436 1.0000 Uiso . .
H11 H 0.8838 0.5374 0.6606 0.0363 1.0000 Uiso R .
H12 H 0.8322 0.4889 0.7131 0.0363 1.0000 Uiso R .
H21 H 0.4018 0.6010 0.7195 0.0342 1.0000 Uiso R .
H22 H 0.4459 0.5418 0.7632 0.0342 1.0000 Uiso R .
H51 H 0.3977 0.4966 0.6199 0.0477 1.0000 Uiso R .
H61 H 0.4449 0.4135 0.5401 0.0609 1.0000 Uiso R .
H71 H 0.6227 0.3941 0.5148 0.0571 1.0000 Uiso R .
H81 H 0.7625 0.4552 0.5708 0.0448 1.0000 Uiso R .
H121 H 0.8607 0.6567 0.6417 0.0445 1.0000 Uiso R .
H131 H 0.9686 0.7295 0.5801 0.0621 1.0000 Uiso R .
H141 H 1.1368 0.7595 0.6278 0.0697 1.0000 Uiso R .
H151 H 1.1981 0.7166 0.7365 0.0600 1.0000 Uiso R .
H161 H 1.0882 0.6468 0.8003 0.0439 1.0000 Uiso R .
H221 H 1.0709 0.5226 0.7404 0.0503 1.0000 Uiso R .
H231 H 1.1770 0.4415 0.7946 0.0630 1.0000 Uiso R .
H241 H 1.1362 0.4025 0.9066 0.0679 1.0000 Uiso R .
H251 H 0.9887 0.4433 0.9643 0.0641 1.0000 Uiso R .
H261 H 0.8808 0.5249 0.9111 0.0482 1.0000 Uiso R .
H321 H 0.4828 0.6991 0.6777 0.0368 1.0000 Uiso R .
H331 H 0.4001 0.7936 0.6316 0.0476 1.0000 Uiso R .
H341 H 0.3244 0.8696 0.7076 0.0490 1.0000 Uiso R .
H351 H 0.3319 0.8513 0.8300 0.0478 1.0000 Uiso R .
H361 H 0.4089 0.7554 0.8764 0.0388 1.0000 Uiso R .
H421 H 0.2844 0.6339 0.8323 0.0531 1.0000 Uiso R .
H431 H 0.1723 0.5935 0.9188 0.0625 1.0000 Uiso R .
H441 H 0.2466 0.5527 1.0253 0.0611 1.0000 Uiso R .
H451 H 0.4319 0.5519 1.0450 0.0619 1.0000 Uiso R .
H461 H 0.5458 0.5898 0.9574 0.0464 1.0000 Uiso R .
H521 H 0.8207 0.8435 0.9258 0.0386 1.0000 Uiso R .
H531 H 0.7674 0.8883 1.0329 0.0429 1.0000 Uiso R .
H541 H 0.6186 0.8462 1.0891 0.0430 1.0000 Uiso R .
H551 H 0.5211 0.7596 1.0373 0.0405 1.0000 Uiso R .
H561 H 0.5754 0.7139 0.9303 0.0337 1.0000 Uiso R .
H621 H 0.9034 0.8285 0.7692 0.0487 1.0000 Uiso R .
H631 H 1.0809 0.8593 0.7984 0.0664 1.0000 Uiso R .
H641 H 1.1757 0.8078 0.8918 0.0720 1.0000 Uiso R .
H651 H 1.0962 0.7235 0.9540 0.0621 1.0000 Uiso R .
H661 H 0.9192 0.6907 0.9244 0.0473 1.0000 Uiso R .
H721 H 0.7647 0.7470 0.6821 0.0384 1.0000 Uiso R .
H731 H 0.7089 0.8209 0.5937 0.0463 1.0000 Uiso R .
H741 H 0.6048 0.9117 0.6227 0.0516 1.0000 Uiso R .
H751 H 0.5587 0.9291 0.7400 0.0485 1.0000 Uiso R .
H761 H 0.6208 0.8581 0.8299 0.0383 1.0000 Uiso R .
H821 H 0.9815 0.4012 0.5334 0.1640 0.5000 Uiso R .
H831 H 1.1097 0.4459 0.6150 0.1620 0.5000 Uiso R .
H841 H 1.1556 0.5549 0.6078 0.1880 0.5000 Uiso R .
H851 H 1.0864 0.6191 0.5149 0.1933 0.5000 Uiso R .
H861 H 0.9581 0.5751 0.4338 0.1834 0.5000 Uiso R .
H871 H 0.8694 0.4093 0.4311 0.2132 0.2500 Uiso R .
H872 H 0.9041 0.4584 0.3732 0.2132 0.2500 Uiso R .
H873 H 0.8150 0.4776 0.4250 0.2132 0.2500 Uiso R .
H881 H 0.8593 0.4869 0.3867 0.2132 0.2500 Uiso R .
H882 H 0.9095 0.4177 0.3965 0.2132 0.2500 Uiso R .
H883 H 0.8198 0.4408 0.4460 0.2132 0.2500 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Os -1.2165 7.6030 28.1894 1.6290 16.1550 8.9795 14.9305 0.3827 5.6759 48.1647
11.0005 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.130
0 0 1 0.120
0 0 -1 0.050
2 0 3 0.139
-4 5 0 0.167
7 8 0 0.126
-1 0 2 0.171
0 -2 -1 0.041
0 2 -1 0.082
0 4 3 0.121
0 -4 5 0.094
-2 -3 4 0.144
-3 1 -1 0.155
8 -10 -1 0.105
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Os1 Cl2 . 82.462(19) yes
Cl1 . Os1 P1 . 84.36(2) yes
Cl2 . Os1 P1 . 98.009(19) yes
Cl1 . Os1 P2 . 84.46(2) yes
Cl2 . Os1 P2 . 102.378(19) yes
P1 . Os1 P2 . 155.19(2) yes
Cl1 . Os1 P3 . 166.848(19) yes
Cl2 . Os1 P3 . 84.478(19) yes
P1 . Os1 P3 . 99.04(2) yes
P2 . Os1 P3 . 96.866(19) yes
Cl1 . Os1 B1 . 70.46(7) yes
Cl2 . Os1 B1 . 152.84(7) yes
P1 . Os1 B1 . 77.77(7) yes
P2 . Os1 B1 . 77.63(7) yes
P3 . Os1 B1 . 122.64(7) yes
Cl1 . Os1 H1 . 115.1 no
Cl2 . Os1 H1 . 162.3 no
P1 . Os1 H1 . 82.5 no
P2 . Os1 H1 . 82.4 no
P3 . Os1 H1 . 78.0 no
B1 . Os1 H1 . 44.6 no
Os1 . P1 C1 . 104.28(8) yes
Os1 . P1 C11 . 120.57(8) yes
C1 . P1 C11 . 99.24(11) yes
Os1 . P1 C21 . 125.15(8) yes
C1 . P1 C21 . 98.04(11) yes
C11 . P1 C21 . 103.85(11) yes
Os1 . P2 C2 . 104.37(8) yes
Os1 . P2 C31 . 119.94(7) yes
C2 . P2 C31 . 99.57(10) yes
Os1 . P2 C41 . 125.09(8) yes
C2 . P2 C41 . 99.64(11) yes
C31 . P2 C41 . 103.27(10) yes
Os1 . P3 C51 . 115.05(8) yes
Os1 . P3 C61 . 116.71(8) yes
C51 . P3 C61 . 98.18(10) yes
Os1 . P3 C71 . 117.16(7) yes
C51 . P3 C71 . 103.51(10) yes
C61 . P3 C71 . 103.67(11) yes
B1 . N1 C1 . 119.33(18) yes
B1 . N1 C3 . 106.81(19) yes
C1 . N1 C3 . 122.62(19) yes
B1 . N2 C2 . 119.44(18) yes
B1 . N2 C4 . 106.66(19) yes
C2 . N2 C4 . 124.11(19) yes
N2 . B1 N1 . 107.84(19) yes
N2 . B1 Os1 . 124.62(17) yes
N1 . B1 Os1 . 125.21(17) yes
N2 . B1 H1 . 120.3 no
N1 . B1 H1 . 118.1 no
Os1 . B1 H1 . 47.7 no
P1 . C1 N1 . 107.96(15) yes
P1 . C1 H11 . 109.8 no
N1 . C1 H11 . 109.9 no
P1 . C1 H12 . 109.8 no
N1 . C1 H12 . 109.8 no
H11 . C1 H12 . 109.5 no
P2 . C2 N2 . 107.45(15) yes
P2 . C2 H21 . 110.0 no
N2 . C2 H21 . 110.0 no
P2 . C2 H22 . 110.0 no
N2 . C2 H22 . 110.0 no
H21 . C2 H22 . 109.5 no
N1 . C3 C4 . 109.0(2) yes
N1 . C3 C8 . 129.5(2) yes
C4 . C3 C8 . 121.4(2) yes
N2 . C4 C3 . 108.68(19) yes
N2 . C4 C5 . 130.6(2) yes
C3 . C4 C5 . 120.7(2) yes
C4 . C5 C6 . 117.7(3) yes
C4 . C5 H51 . 121.2 no
C6 . C5 H51 . 121.2 no
C5 . C6 C7 . 121.5(3) yes
C5 . C6 H61 . 119.2 no
C7 . C6 H61 . 119.2 no
C6 . C7 C8 . 121.2(3) yes
C6 . C7 H71 . 119.4 no
C8 . C7 H71 . 119.4 no
C7 . C8 C3 . 117.5(3) yes
C7 . C8 H81 . 121.3 no
C3 . C8 H81 . 121.3 no
P1 . C11 C12 . 118.40(19) yes
P1 . C11 C16 . 122.86(19) yes
C12 . C11 C16 . 118.7(2) yes
C11 . C12 C13 . 120.8(3) yes
C11 . C12 H121 . 119.6 no
C13 . C12 H121 . 119.6 no
C12 . C13 C14 . 119.8(3) yes
C12 . C13 H131 . 120.1 no
C14 . C13 H131 . 120.1 no
C13 . C14 C15 . 120.1(3) yes
C13 . C14 H141 . 119.9 no
C15 . C14 H141 . 119.9 no
C14 . C15 C16 . 120.1(3) yes
C14 . C15 H151 . 120.0 no
C16 . C15 H151 . 119.9 no
C11 . C16 C15 . 120.4(3) yes
C11 . C16 H161 . 119.8 no
C15 . C16 H161 . 119.8 no
P1 . C21 C22 . 119.66(19) yes
P1 . C21 C26 . 120.44(18) yes
C22 . C21 C26 . 119.3(2) yes
C21 . C22 C23 . 120.2(3) yes
C21 . C22 H221 . 119.9 no
C23 . C22 H221 . 119.9 no
C22 . C23 C24 . 120.1(3) yes
C22 . C23 H231 . 120.0 no
C24 . C23 H231 . 120.0 no
C23 . C24 C25 . 120.2(3) yes
C23 . C24 H241 . 119.9 no
C25 . C24 H241 . 119.9 no
C24 . C25 C26 . 120.4(3) yes
C24 . C25 H251 . 119.8 no
C26 . C25 H251 . 119.8 no
C25 . C26 C21 . 119.7(2) yes
C25 . C26 H261 . 120.1 no
C21 . C26 H261 . 120.1 no
P2 . C31 C32 . 118.60(18) yes
P2 . C31 C36 . 122.78(18) yes
C32 . C31 C36 . 118.6(2) yes
C31 . C32 C33 . 120.5(2) yes
C31 . C32 H321 . 119.7 no
C33 . C32 H321 . 119.7 no
C32 . C33 C34 . 120.2(3) yes
C32 . C33 H331 . 119.9 no
C34 . C33 H331 . 119.9 no
C33 . C34 C35 . 119.7(2) yes
C33 . C34 H341 . 120.1 no
C35 . C34 H341 . 120.1 no
C34 . C35 C36 . 120.4(3) yes
C34 . C35 H351 . 119.8 no
C36 . C35 H351 . 119.8 no
C35 . C36 C31 . 120.5(2) yes
C35 . C36 H361 . 119.8 no
C31 . C36 H361 . 119.8 no
P2 . C41 C42 . 120.29(19) yes
P2 . C41 C46 . 120.18(18) yes
C42 . C41 C46 . 119.3(2) yes
C41 . C42 C43 . 120.6(3) yes
C41 . C42 H421 . 119.7 no
C43 . C42 H421 . 119.7 no
C42 . C43 C44 . 119.8(3) yes
C42 . C43 H431 . 120.1 no
C44 . C43 H431 . 120.1 no
C43 . C44 C45 . 120.1(3) yes
C43 . C44 H441 . 120.0 no
C45 . C44 H441 . 120.0 no
C44 . C45 C46 . 120.5(3) yes
C44 . C45 H451 . 119.7 no
C46 . C45 H451 . 119.7 no
C45 . C46 C41 . 119.6(2) yes
C45 . C46 H461 . 120.2 no
C41 . C46 H461 . 120.2 no
P3 . C51 C52 . 119.92(18) yes
P3 . C51 C56 . 121.31(18) yes
C52 . C51 C56 . 118.8(2) yes
C51 . C52 C53 . 120.6(2) yes
C51 . C52 H521 . 119.7 no
C53 . C52 H521 . 119.7 no
C52 . C53 C54 . 120.2(2) yes
C52 . C53 H531 . 119.9 no
C54 . C53 H531 . 119.9 no
C53 . C54 C55 . 119.9(2) yes
C53 . C54 H541 . 120.1 no
C55 . C54 H541 . 120.1 no
C54 . C55 C56 . 119.9(2) yes
C54 . C55 H551 . 120.0 no
C56 . C55 H551 . 120.0 no
C55 . C56 C51 . 120.7(2) yes
C55 . C56 H561 . 119.7 no
C51 . C56 H561 . 119.7 no
P3 . C61 C62 . 122.9(2) yes
P3 . C61 C66 . 117.1(2) yes
C62 . C61 C66 . 119.7(2) yes
C61 . C62 C63 . 119.9(3) yes
C61 . C62 H621 . 120.0 no
C63 . C62 H621 . 120.0 no
C62 . C63 C64 . 120.2(3) yes
C62 . C63 H631 . 119.9 no
C64 . C63 H631 . 119.9 no
C63 . C64 C65 . 120.1(3) yes
C63 . C64 H641 . 119.9 no
C65 . C64 H641 . 119.9 no
C64 . C65 C66 . 120.3(3) yes
C64 . C65 H651 . 119.9 no
C66 . C65 H651 . 119.9 no
C65 . C66 C61 . 119.7(3) yes
C65 . C66 H661 . 120.1 no
C61 . C66 H661 . 120.1 no
P3 . C71 C72 . 119.19(18) yes
P3 . C71 C76 . 121.91(18) yes
C72 . C71 C76 . 118.9(2) yes
C71 . C72 C73 . 120.6(2) yes
C71 . C72 H721 . 119.7 no
C73 . C72 H721 . 119.7 no
C72 . C73 C74 . 119.9(3) yes
C72 . C73 H731 . 120.0 no
C74 . C73 H731 . 120.0 no
C73 . C74 C75 . 119.9(2) yes
C73 . C74 H741 . 120.1 no
C75 . C74 H741 . 120.1 no
C74 . C75 C76 . 120.6(3) yes
C74 . C75 H751 . 119.7 no
C76 . C75 H751 . 119.7 no
C75 . C76 C71 . 120.1(2) yes
C75 . C76 H761 . 120.0 no
C71 . C76 H761 . 120.0 no
C82 2_766 C81 C81 2_766 54.4(8) yes
C82 2_766 C81 C83 2_766 57.3(7) yes
C81 2_766 C81 C83 2_766 111.7(13) yes
C82 2_766 C81 C86 2_766 111.6(14) yes
C81 2_766 C81 C86 2_766 57.2(8) yes
C83 2_766 C81 C86 2_766 168.0(17) yes
C82 2_766 C81 C84 2_766 117.2(11) yes
C81 2_766 C81 C84 2_766 171.5(14) yes
C83 2_766 C81 C84 2_766 59.9(8) yes
C86 2_766 C81 C84 2_766 131.0(16) yes
C82 2_766 C81 C85 2_766 174.2(13) yes
C81 2_766 C81 C85 2_766 122.0(11) yes
C83 2_766 C81 C85 2_766 125.8(15) yes
C86 2_766 C81 C85 2_766 64.9(8) yes
C84 2_766 C81 C85 2_766 66.1(11) yes
C82 2_766 C81 C82 . 118.0(7) yes
C81 2_766 C81 C82 . 63.6(6) yes
C83 2_766 C81 C82 . 174.7(11) yes
C86 2_766 C81 C82 . 6.7(9) yes
C84 2_766 C81 C82 . 124.8(8) yes
C82 2_766 C81 C86 . 2.8(11) yes
C81 2_766 C81 C86 . 56.4(6) yes
C83 2_766 C81 C86 . 55.4(9) yes
C86 2_766 C81 C86 . 113.6(10) yes
C84 2_766 C81 C86 . 115.3(8) yes
C82 2_766 C81 C87 . 121.8(7) yes
C81 2_766 C81 C87 . 174.7(12) yes
C83 2_766 C81 C87 . 64.6(9) yes
C86 2_766 C81 C87 . 126.2(10) yes
C84 2_766 C81 C87 . 5.1(10) yes
C85 2_766 C81 C82 . 58.7(8) yes
C85 2_766 C81 C86 . 177.0(16) yes
C82 . C81 C86 . 119.92(8) yes
C85 2_766 C81 C87 . 61.4(8) yes
C82 . C81 C87 . 120.03(8) yes
C86 . C81 C87 . 120.01(8) yes
C81 2_766 C82 H861 2_766 108.8 no
C81 2_766 C82 C81 . 62.0(7) yes
H861 2_766 C82 C81 . 170.2 no
C81 2_766 C82 C85 2_766 117.4(11) yes
H861 2_766 C82 C85 2_766 133.1 no
C81 . C82 C85 2_766 55.5(8) yes
C81 2_766 C82 C83 . 58.0(7) yes
H861 2_766 C82 C83 . 51.2 no
C81 . C82 C83 . 119.95(10) yes
C85 2_766 C82 C83 . 174.9(9) yes
C81 2_766 C82 H821 . 177.4 no
H861 2_766 C82 H821 . 69.1 no
C81 . C82 H821 . 120.0 no
C85 2_766 C82 H821 . 64.5 no
C83 . C82 H821 . 120.1 no
H861 2_766 C83 C87 2_766 166.8 no
H861 2_766 C83 C81 2_766 106.1 no
C87 2_766 C83 C81 2_766 61.2(8) yes
H861 2_766 C83 C82 . 41.7 no
C87 2_766 C83 C82 . 125.9(8) yes
C81 2_766 C83 C82 . 64.7(8) yes
H861 2_766 C83 H881 2_766 155.2 no
C87 2_766 C83 H881 2_766 37.1 no
C81 2_766 C83 H881 2_766 98.2 no
C82 . C83 H881 2_766 162.9 no
H861 2_766 C83 C86 2_766 45.9 no
C87 2_766 C83 C86 2_766 121.5(12) yes
C81 2_766 C83 C86 2_766 60.3(7) yes
C82 . C83 C86 2_766 5.0(10) yes
H881 2_766 C83 C86 2_766 158.4 no
H861 2_766 C83 C84 . 160.6 no
C87 2_766 C83 C84 . 6.3(10) yes
C81 2_766 C83 C84 . 55.2(8) yes
C82 . C83 C84 . 119.96(10) yes
H881 2_766 C83 C84 . 43.0 no
H861 2_766 C83 H831 . 78.2 no
C87 2_766 C83 H831 . 114.1 no
C81 2_766 C83 H831 . 173.1 no
C82 . C83 H831 . 119.9 no
H881 2_766 C83 H831 . 77.1 no
C86 2_766 C83 C84 . 115.5(8) yes
C86 2_766 C83 H831 . 124.1 no
C84 . C83 H831 . 119.8 no
H872 2_766 C84 H883 2_766 115.2 no
H872 2_766 C84 H871 2_766 89.0 no
H883 2_766 C84 H871 2_766 50.2 no
H872 2_766 C84 H882 2_766 50.1 no
H883 2_766 C84 H882 2_766 89.0 no
H871 2_766 C84 H882 2_766 43.4 no
H872 2_766 C84 H881 2_766 49.2 no
H883 2_766 C84 H881 2_766 99.4 no
H871 2_766 C84 H881 2_766 114.8 no
H882 2_766 C84 H881 2_766 93.5 no
H872 2_766 C84 H873 2_766 99.4 no
H883 2_766 C84 H873 2_766 49.2 no
H871 2_766 C84 H873 2_766 93.6 no
H882 2_766 C84 H873 2_766 114.8 no
H881 2_766 C84 H873 2_766 57.9 no
H872 2_766 C84 C83 . 87.0 no
H883 2_766 C84 C83 . 135.6 no
H871 2_766 C84 C83 . 174.2 no
H882 2_766 C84 C83 . 131.2 no
H881 2_766 C84 C83 . 65.3 no
H872 2_766 C84 C81 2_766 125.9 no
H883 2_766 C84 C81 2_766 117.1 no
H871 2_766 C84 C81 2_766 114.7 no
H882 2_766 C84 C81 2_766 118.3 no
H881 2_766 C84 C81 2_766 130.1 no
H872 2_766 C84 C85 . 123.0 no
H883 2_766 C84 C85 . 81.1 no
H871 2_766 C84 C85 . 59.3 no
H882 2_766 C84 C85 . 78.2 no
H881 2_766 C84 C85 . 171.7 no
H872 2_766 C84 H841 . 51.4 no
H883 2_766 C84 H841 . 64.2 no
H871 2_766 C84 H841 . 60.4 no
H882 2_766 C84 H841 . 54.8 no
H881 2_766 C84 H841 . 54.4 no
H873 2_766 C84 C83 . 91.2 no
H873 2_766 C84 C81 2_766 124.7 no
C83 . C84 C81 2_766 64.8(8) yes
H873 2_766 C84 C85 . 126.1 no
C83 . C84 C85 . 119.94(10) yes
C81 2_766 C84 C85 . 55.4(8) yes
H873 2_766 C84 H841 . 61.7 no
C83 . C84 H841 . 119.5 no
C81 2_766 C84 H841 . 173.2 no
C85 . C84 H841 . 119.6 no
C87 2_766 C85 H821 2_766 176.5 no
C87 2_766 C85 C84 . 10.9(10) yes
H821 2_766 C85 C84 . 167.5 no
C87 2_766 C85 H871 2_766 40.6 no
H821 2_766 C85 H871 2_766 139.8 no
C84 . C85 H871 2_766 51.3 no
C87 2_766 C85 C82 2_766 135.0(16) yes
H821 2_766 C85 C82 2_766 44.4 no
C84 . C85 C82 2_766 124.2(8) yes
H871 2_766 C85 C82 2_766 175.0 no
C87 2_766 C85 C81 2_766 69.2(8) yes
H821 2_766 C85 C81 2_766 110.1 no
C84 . C85 C81 2_766 58.5(8) yes
H871 2_766 C85 C81 2_766 109.8 no
C82 2_766 C85 C81 2_766 65.8(11) yes
C87 2_766 C85 C86 . 130.7(10) yes
H821 2_766 C85 C86 . 48.9 no
C84 . C85 C86 . 119.98(10) yes
H871 2_766 C85 C86 . 171.3 no
C82 2_766 C85 C86 . 5.0(10) yes
C87 2_766 C85 H851 . 109.1 no
H821 2_766 C85 H851 . 71.2 no
C84 . C85 H851 . 119.7 no
H871 2_766 C85 H851 . 68.6 no
C82 2_766 C85 H851 . 115.5 no
C81 2_766 C85 C86 . 61.5(8) yes
C81 2_766 C85 H851 . 174.2 no
C86 . C85 H851 . 120.0 no
H821 2_766 C86 C85 . 57.5 no
H821 2_766 C86 C81 . 175.8 no
C85 . C86 C81 . 119.96(10) yes
H821 2_766 C86 C81 2_766 110.8 no
C85 . C86 C81 2_766 53.6(9) yes
C81 . C86 C81 2_766 66.4(10) yes
H821 2_766 C86 C83 2_766 118.2 no
C85 . C86 C83 2_766 175.1(13) yes
C81 . C86 C83 2_766 64.2(8) yes
C81 2_766 C86 C83 2_766 130.4(16) yes
H821 2_766 C86 H861 . 62.6 no
C85 . C86 H861 . 120.0 no
C81 . C86 H861 . 120.1 no
C81 2_766 C86 H861 . 173.3 no
C83 2_766 C86 H861 . 56.0 no
C81 . C87 C83 2_766 54.3(8) yes
C81 . C87 C85 2_766 49.4(10) yes
C83 2_766 C87 C85 2_766 103.6(16) yes
C81 . C87 H841 2_766 171.4 no
C83 2_766 C87 H841 2_766 117.1 no
C85 2_766 C87 H841 2_766 139.2 no
C81 . C87 H871 . 109.6 no
C83 2_766 C87 H871 . 163.8 no
C85 2_766 C87 H871 . 60.2 no
H841 2_766 C87 H871 . 79.0 no
C81 . C87 H872 . 113.1 no
C83 2_766 C87 H872 . 78.9 no
C85 2_766 C87 H872 . 127.6 no
H841 2_766 C87 H872 . 61.9 no
H871 . C87 H872 . 109.5 no
C81 . C87 H873 . 105.6 no
C83 2_766 C87 H873 . 79.4 no
C85 2_766 C87 H873 . 122.5 no
H841 2_766 C87 H873 . 71.2 no
H871 . C87 H873 . 109.5 no
C81 . C87 H881 . 109.5 no
C83 2_766 C87 H881 . 55.2 no
C85 2_766 C87 H881 . 158.8 no
H841 2_766 C87 H881 . 61.9 no
H871 . C87 H881 . 140.9 no
C81 . C87 H882 . 113.2 no
C83 2_766 C87 H882 . 127.7 no
C85 2_766 C87 H882 . 82.0 no
H841 2_766 C87 H882 . 71.1 no
H871 . C87 H882 . 53.2 no
C81 . C87 H883 . 105.6 no
C83 2_766 C87 H883 . 122.8 no
C85 2_766 C87 H883 . 81.9 no
H841 2_766 C87 H883 . 79.1 no
H871 . C87 H883 . 59.3 no
H872 . C87 H873 . 109.5 no
H872 . C87 H881 . 53.2 no
H873 . C87 H881 . 59.3 no
H872 . C87 H882 . 59.3 no
H873 . C87 H882 . 140.9 no
H881 . C87 H882 . 109.5 no
H872 . C87 H883 . 140.9 no
H873 . C87 H883 . 53.2 no
H881 . C87 H883 . 109.5 no
H882 . C87 H883 . 109.5 no
Os1 . H1 B1 . 87.6 no
C86 2_766 H821 C85 2_766 73.6 no
C86 2_766 H821 C82 . 3.9 no
C85 2_766 H821 C82 . 71.1 no
C84 . H841 C87 2_766 8.9 no
C83 2_766 H861 C86 . 78.1 no
C83 2_766 H861 C82 2_766 87.1 no
C86 . H861 C82 2_766 9.8 no
C84 2_766 H871 C87 . 10.1 no
C84 2_766 H871 C85 2_766 69.3 no
C87 . H871 C85 2_766 79.2 no
C84 2_766 H872 C87 . 14.3 no
C84 2_766 H873 C87 . 16.3 no
C84 2_766 H881 C87 . 16.3 no
C84 2_766 H881 C83 2_766 71.8 no
C87 . H881 C83 2_766 87.7 no
C84 2_766 H882 C87 . 10.1 no
C84 2_766 H883 C87 . 14.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Os1 Cl1 . 2.4761(6) yes
Os1 Cl2 . 2.4644(5) yes
Os1 P1 . 2.4018(6) yes
Os1 P2 . 2.3884(6) yes
Os1 P3 . 2.3460(6) yes
Os1 B1 . 2.107(2) yes
Os1 H1 . 1.561 no
P1 C1 . 1.877(2) yes
P1 C11 . 1.838(2) yes
P1 C21 . 1.830(2) yes
P2 C2 . 1.870(2) yes
P2 C31 . 1.841(2) yes
P2 C41 . 1.830(2) yes
P3 C51 . 1.846(2) yes
P3 C61 . 1.843(2) yes
P3 C71 . 1.837(2) yes
N1 B1 . 1.430(3) yes
N1 C1 . 1.448(3) yes
N1 C3 . 1.402(3) yes
N2 B1 . 1.433(3) yes
N2 C2 . 1.448(3) yes
N2 C4 . 1.407(3) yes
B1 H1 . 1.482 no
C1 H11 . 0.950 no
C1 H12 . 0.950 no
C2 H21 . 0.950 no
C2 H22 . 0.950 no
C3 C4 . 1.405(3) yes
C3 C8 . 1.385(3) yes
C4 C5 . 1.382(3) yes
C5 C6 . 1.397(4) yes
C5 H51 . 0.950 no
C6 C7 . 1.380(5) yes
C6 H61 . 0.950 no
C7 C8 . 1.395(4) yes
C7 H71 . 0.950 no
C8 H81 . 0.950 no
C11 C12 . 1.387(3) yes
C11 C16 . 1.391(3) yes
C12 C13 . 1.390(4) yes
C12 H121 . 0.950 no
C13 C14 . 1.377(5) yes
C13 H131 . 0.950 no
C14 C15 . 1.380(5) yes
C14 H141 . 0.950 no
C15 C16 . 1.387(4) yes
C15 H151 . 0.950 no
C16 H161 . 0.950 no
C21 C22 . 1.398(3) yes
C21 C26 . 1.385(4) yes
C22 C23 . 1.380(4) yes
C22 H221 . 0.950 no
C23 C24 . 1.378(4) yes
C23 H231 . 0.950 no
C24 C25 . 1.373(4) yes
C24 H241 . 0.950 no
C25 C26 . 1.390(4) yes
C25 H251 . 0.950 no
C26 H261 . 0.950 no
C31 C32 . 1.397(3) yes
C31 C36 . 1.390(3) yes
C32 C33 . 1.392(3) yes
C32 H321 . 0.950 no
C33 C34 . 1.378(4) yes
C33 H331 . 0.950 no
C34 C35 . 1.383(4) yes
C34 H341 . 0.950 no
C35 C36 . 1.391(4) yes
C35 H351 . 0.950 no
C36 H361 . 0.950 no
C41 C42 . 1.389(4) yes
C41 C46 . 1.385(3) yes
C42 C43 . 1.382(4) yes
C42 H421 . 0.950 no
C43 C44 . 1.379(4) yes
C43 H431 . 0.950 no
C44 C45 . 1.373(4) yes
C44 H441 . 0.950 no
C45 C46 . 1.394(4) yes
C45 H451 . 0.950 no
C46 H461 . 0.950 no
C51 C52 . 1.392(3) yes
C51 C56 . 1.382(3) yes
C52 C53 . 1.387(3) yes
C52 H521 . 0.950 no
C53 C54 . 1.377(4) yes
C53 H531 . 0.950 no
C54 C55 . 1.383(4) yes
C54 H541 . 0.950 no
C55 C56 . 1.394(3) yes
C55 H551 . 0.950 no
C56 H561 . 0.950 no
C61 C62 . 1.386(4) yes
C61 C66 . 1.394(4) yes
C62 C63 . 1.392(4) yes
C62 H621 . 0.950 no
C63 C64 . 1.383(5) yes
C63 H631 . 0.950 no
C64 C65 . 1.373(5) yes
C64 H641 . 0.950 no
C65 C66 . 1.396(4) yes
C65 H651 . 0.950 no
C66 H661 . 0.950 no
C71 C72 . 1.399(3) yes
C71 C76 . 1.389(3) yes
C72 C73 . 1.385(4) yes
C72 H721 . 0.950 no
C73 C74 . 1.384(4) yes
C73 H731 . 0.950 no
C74 C75 . 1.379(4) yes
C74 H741 . 0.950 no
C75 C76 . 1.390(4) yes
C75 H751 . 0.950 no
C76 H761 . 0.950 no
C81 C82 2_766 1.51(2) yes
C81 C81 2_766 1.49(2) yes
C81 C83 2_766 1.416(14) yes
C81 C86 2_766 1.354(16) yes
C81 C84 2_766 1.29(2) yes
C81 C85 2_766 1.24(2) yes
C81 C82 . 1.372(7) yes
C81 C86 . 1.366(7) yes
C81 C87 . 1.528(14) yes
C82 H861 2_766 0.937 no
C82 C85 2_766 1.29(2) yes
C82 C83 . 1.405(8) yes
C82 H821 . 0.950 no
C83 H861 2_766 1.096 no
C83 C87 2_766 1.58(2) yes
C83 H881 2_766 1.295 no
C83 C86 2_766 1.29(2) yes
C83 C84 . 1.354(7) yes
C83 H831 . 0.950 no
C84 H872 2_766 1.061 no
C84 H883 2_766 1.060 no
C84 H871 2_766 1.151 no
C84 H882 2_766 1.151 no
C84 H881 2_766 0.972 no
C84 H873 2_766 0.972 no
C84 C85 . 1.379(7) yes
C84 H841 . 0.950 no
C85 C87 2_766 1.434(18) yes
C85 H821 2_766 1.226 no
C85 H871 2_766 1.267 no
C85 C86 . 1.395(8) yes
C85 H851 . 0.950 no
C86 H821 2_766 1.095 no
C86 H861 . 0.950 no
C87 H841 2_766 0.709 no
C87 H871 . 0.950 no
C87 H872 . 0.950 no
C87 H873 . 0.950 no
C87 H881 . 0.950 no
C87 H882 . 0.950 no
C87 H883 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 H61 C54 3_646 158.04(10) 0.950 2.573 3.472(6) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-1 0 2 x
#END Loops that were not found in dictionaries
