# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_syh-2019-0610-1
_database_code_depnum_ccdc_archive 'CCDC 1975095'
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H51 N2 O2 Os P3, 2(B F4), 0.5(C H1.44 Cl1.96), 0.5(H2 O)'
_chemical_formula_sum            'C62.50 H53.06 B2 Cl0.98 F8 N2 O2.50 Os P3'
_chemical_formula_weight         1363.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Os C P H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5628(2)
_cell_length_b                   19.3076(2)
_cell_length_c                   22.1482(2)
_cell_angle_alpha                89.7550(10)
_cell_angle_beta                 85.6880(10)
_cell_angle_gamma                82.8840(10)
_cell_volume                     5738.80(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51521
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4770
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    6.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2727
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73611
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.872
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -63.00   0.50    0.10    --  -46.87 -65.00 152.00  112
  2  ω    -25.00  64.00   0.50    0.10    --   46.87 -65.00 152.00  178
  3  ω     30.00 106.00   0.50    0.10    --   46.87  65.00 -72.00  152
  4  ω    -62.00 -24.00   0.50    0.30    --  -88.50  65.00 -72.00   76
  5  ω   -155.00 -73.00   0.50    0.30    --  -88.50 -65.00 152.00  164
  6  ω    144.00 178.00   0.50    0.30    --  105.73  65.00 -72.00   68
  7  ω     87.00 141.00   0.50    0.30    --  105.73  65.00 -72.00  108
  8  ω     61.00 120.00   0.50    0.30    --  105.73 -65.00 152.00  118
  9  ω   -120.00 -33.00   0.50    0.10    --  -46.87 -37.00-180.00  174
 10  ω    -40.00 -14.00   0.50    0.10    --  -46.87  65.00 -72.00   52
 11  ω   -116.00 -70.00   0.50    0.10    --  -46.87-125.00 120.00   92
 12  ω    -67.00 -41.00   0.50    0.10    --  -46.87 125.00-180.00   52
 13  ω   -119.00 -77.00   0.50    0.10    --  -46.87-125.00-180.00   84
 14  ω     40.00  96.00   0.50    0.10    --   46.87-125.00   0.00  112
 15  ω    -43.00 -17.00   0.50    0.30    --  -88.50  45.00 120.00   52
 16  ω    -80.00 -12.00   0.50    0.30    --  -88.50  15.00 150.00  136
 17  ω   -115.00 -89.00   0.50    0.30    --  -88.50 -94.00  30.00   52
 18  ω    -88.00 -62.00   0.50    0.30    --  -88.50  45.00 120.00   52
 19  ω   -159.00-121.00   0.50    0.30    --  -88.50 -94.00  90.00   76
 20  ω     47.00 129.00   0.50    0.30    --  105.73 -77.00  90.00  164
 21  ω     33.00  97.00   0.50    0.30    --  105.73 -94.00-120.00  128
 22  ω     45.00 106.00   0.50    0.30    --  105.73 -94.00  30.00  122
 23  ω     34.00 108.00   0.50    0.30    --  105.73 -94.00  90.00  148
 24  ω    106.00 167.00   0.50    0.30    --  105.73  15.00 -90.00  122
 25  ω     39.00  65.00   0.50    0.30    --  105.73 -45.00  30.00   52
 26  ω     88.00 178.00   0.50    0.30    --  105.73  15.00-150.00  180
 27  ω     68.00  98.00   0.50    0.30    --  105.73 -30.00-120.00   60
 28  ω     73.00  98.00   0.50    0.30    --  105.73 -45.00  30.00   50
 29  ω     39.00 108.00   0.50    0.30    --  105.73 -94.00 -90.00  138
 30  ω     31.00 120.00   0.50    0.30    --  105.73 -15.00 -90.00  178
 31  ω     31.00  57.00   0.50    0.30    --  105.73 -30.00-120.00   52
 32  ω     77.00 106.00   0.50    0.30    --  105.73 -94.00 150.00   58
 33  ω     63.00  93.00   0.50    0.30    --  105.73-133.00  28.82   60
 34  ω     97.00 123.00   0.50    0.30    --  105.73-133.00  28.82   52
 35  ω     37.00  98.00   0.50    0.30    --  105.73 -94.00   0.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0852109000
_diffrn_orient_matrix_UB_12      -0.0100592000
_diffrn_orient_matrix_UB_13      -0.0400938000
_diffrn_orient_matrix_UB_21      0.0164984000
_diffrn_orient_matrix_UB_22      0.0680847000
_diffrn_orient_matrix_UB_23      -0.0336602000
_diffrn_orient_matrix_UB_31      0.0751302000
_diffrn_orient_matrix_UB_32      -0.0415832000
_diffrn_orient_matrix_UB_33      -0.0461007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21249
_reflns_number_total             22928
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.000045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         22928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+20.4053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
B04H: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: F03V(0.5) Cl2(0.5) H9aa(0.5) H9ab(0.5) Cl6(0.5) F1(0.5)
4.a Free rotating group:
 O1(H1a,H1b)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9bc,H9bd), C9(H9aa,H9ab)
4.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00U(H00U), C00V(H00V), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S), C01T(H01T), C01V(H01V),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C032(H032), C033(H033), C034(H034), C035(H035),
 C036(H036), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03D(H03D),
 C03E(H03E), C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03K(H03K),
 C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044),
 C046(H046), C047(H047), C048(H048), C04A(H04A), C04B(H04B), C04C(H04C),
 C04D(H04D), C04E(H04E), C04J(H04J), C04K(H04K)
4.d Idealised tetrahedral OH refined as rotating group:
 O00G(H00G), O00H(H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Os01 Os 0.83957(2) 0.73560(2) 0.77978(2) 0.02041(5) Uani 1 1 d . . . . .
Os02 Os 1.33696(2) 0.22754(2) 0.71112(2) 0.02073(5) Uani 1 1 d . . . . .
P003 P 1.24139(7) 0.25150(4) 0.62311(4) 0.02215(17) Uani 1 1 d . . . . .
P004 P 1.43067(7) 0.21777(5) 0.80064(4) 0.02352(18) Uani 1 1 d . . . . .
P005 P 0.74763(7) 0.76933(5) 0.87569(4) 0.02372(18) Uani 1 1 d . . . . .
P006 P 0.93459(7) 0.72470(5) 0.68156(4) 0.02331(18) Uani 1 1 d . . . . .
P007 P 1.63441(7) 0.27504(5) 0.60195(4) 0.02531(18) Uani 1 1 d . . . . .
P008 P 1.13150(7) 0.75919(5) 0.87583(4) 0.02741(19) Uani 1 1 d . . . . .
F009 F 0.49370(19) 1.04542(12) 0.63123(12) 0.0399(6) Uani 1 1 d . . . . .
F00B F 0.60323(19) 0.94598(13) 0.62289(12) 0.0436(6) Uani 1 1 d . . . . .
F00D F 0.5143(2) 0.97319(13) 0.71166(11) 0.0417(6) Uani 1 1 d . . . . .
F00E F 0.9786(2) 1.07528(15) 0.79556(14) 0.0520(7) Uani 1 1 d . . . . .
F00F F 0.4364(2) 0.93939(14) 0.63176(14) 0.0496(7) Uani 1 1 d . . . . .
O00G O 0.5286(2) 0.72537(15) 0.69003(13) 0.0352(6) Uani 1 1 d . . . . .
H00G H 0.5164 0.6848 0.6898 0.053 Uiso 1 1 calc GR . . . .
O00H O 1.0197(2) 0.20400(16) 0.81958(15) 0.0396(7) Uani 1 1 d . . . . .
H00H H 1.0075 0.1637 0.8167 0.059 Uiso 1 1 calc GR . . . .
O00I O 0.7798(2) 0.59327(14) 0.78653(14) 0.0410(7) Uani 1 1 d . . . . .
O00J O 1.3159(2) 0.07695(14) 0.71445(15) 0.0390(7) Uani 1 1 d . . . . .
N00K N 0.6205(2) 0.72808(17) 0.71280(14) 0.0296(7) Uani 1 1 d . . . . .
N00L N 1.1111(2) 0.21068(17) 0.78869(15) 0.0303(7) Uani 1 1 d . . . . .
F00M F 1.0461(3) 0.97306(16) 0.75344(14) 0.0751(11) Uani 1 1 d . . . . .
F00N F 1.0394(4) 0.98648(17) 0.85421(15) 0.0797(12) Uani 1 1 d . . . . .
C00O C 0.8115(3) 0.73712(19) 0.94201(16) 0.0246(7) Uani 1 1 d . . . . .
C00P C 1.4697(3) 0.21359(19) 0.65752(15) 0.0223(7) Uani 1 1 d . . . . .
H00P H 1.4977 0.1695 0.6439 0.027 Uiso 1 1 calc R . . . .
N00Q N 0.8007(2) 0.64950(16) 0.78212(14) 0.0265(6) Uani 1 1 d . . . . .
F00R F 0.6021(3) 0.5032(2) 0.74009(19) 0.0834(11) Uani 1 1 d . . . . .
C00S C 1.3154(3) 0.23543(19) 0.55092(17) 0.0258(7) Uani 1 1 d . . . . .
F00T F 1.1427(3) 1.04403(19) 0.7929(3) 0.0954(15) Uani 1 1 d . . . . .
C00U C 1.3771(3) 0.1716(2) 0.54479(17) 0.0286(8) Uani 1 1 d . . . . .
H00U H 1.3813 0.1409 0.5772 0.034 Uiso 1 1 calc R . . . .
C00V C 0.6422(3) 0.7904(2) 0.71425(17) 0.0285(8) Uani 1 1 d . . . . .
H00V H 0.5988 0.8268 0.6998 0.034 Uiso 1 1 calc R . . . .
C00W C 0.9285(3) 0.80546(19) 0.63884(16) 0.0261(7) Uani 1 1 d . . . . .
F00X F 0.4741(3) 0.49513(18) 0.6802(2) 0.0930(13) Uani 1 1 d . . . . .
N00Y N 1.3184(2) 0.13654(16) 0.71462(14) 0.0266(6) Uani 1 1 d . . . . .
C00Z C 1.1775(3) 0.34045(18) 0.62196(16) 0.0245(7) Uani 1 1 d . . . . .
C010 C 1.4338(3) 0.29853(19) 0.84225(17) 0.0270(7) Uani 1 1 d . . . . .
C011 C 1.0217(3) 0.76730(19) 0.83445(15) 0.0232(7) Uani 1 1 d . . . . .
C012 C 1.3776(3) 0.32867(18) 0.70055(16) 0.0240(7) Uani 1 1 d . . . . .
C013 C 0.7341(3) 0.80497(18) 0.73825(15) 0.0232(7) Uani 1 1 d . . . . .
C014 C 0.8974(3) 0.83152(17) 0.78216(16) 0.0234(7) Uani 1 1 d . . . . .
C015 C 0.7532(3) 0.87476(18) 0.73470(16) 0.0272(8) Uani 1 1 d . . . . .
H015 H 0.7095 0.9094 0.7181 0.033 Uiso 1 1 calc R . . . .
C016 C 1.2269(3) 0.3974(2) 0.60569(17) 0.0288(8) Uani 1 1 d . . . . .
H016 H 1.2933 0.3905 0.5906 0.035 Uiso 1 1 calc R . . . .
C017 C 0.9662(3) 0.71329(19) 0.82534(15) 0.0227(7) Uani 1 1 d . . . . .
H017 H 0.9855 0.6685 0.8393 0.027 Uiso 1 1 calc R . . . .
C018 C 1.4635(3) 0.33627(18) 0.66552(16) 0.0250(7) Uani 1 1 d . . . . .
H018 H 1.4857 0.3793 0.6575 0.030 Uiso 1 1 calc R . . . .
C019 C 0.8391(3) 0.6648(2) 0.94409(17) 0.0290(8) Uani 1 1 d . . . . .
H019 H 0.8300 0.6370 0.9113 0.035 Uiso 1 1 calc R . . . .
C01A C 1.0780(3) 0.3518(2) 0.64498(17) 0.0287(8) Uani 1 1 d . . . . .
H01A H 1.0446 0.3140 0.6562 0.034 Uiso 1 1 calc R . . . .
C01B C 0.9852(3) 0.83248(19) 0.80968(16) 0.0256(7) Uani 1 1 d . . . . .
H01B H 1.0173 0.8721 0.8118 0.031 Uiso 1 1 calc R . . . .
C01C C 0.9939(3) 0.8553(2) 0.64647(17) 0.0297(8) Uani 1 1 d . . . . .
H01C H 1.0451 0.8463 0.6721 0.036 Uiso 1 1 calc R . . . .
C01D C 1.3157(3) 0.38290(19) 0.73122(17) 0.0273(8) Uani 1 1 d . . . . .
H01D H 1.3292 0.4290 0.7298 0.033 Uiso 1 1 calc R . . . .
C01E C 0.7144(3) 0.8635(2) 0.88426(17) 0.0295(8) Uani 1 1 d . . . . .
C01F C 1.4921(3) 0.3486(2) 0.81937(18) 0.0325(8) Uani 1 1 d . . . . .
H01F H 1.5301 0.3408 0.7828 0.039 Uiso 1 1 calc R . . . .
C01G C 0.8266(3) 0.7782(2) 0.99131(17) 0.0300(8) Uani 1 1 d . . . . .
H01G H 0.8073 0.8262 0.9908 0.036 Uiso 1 1 calc R . . . .
C01H C 0.8375(3) 0.8844(2) 0.57200(18) 0.0330(9) Uani 1 1 d . . . . .
H01H H 0.7843 0.8948 0.5480 0.040 Uiso 1 1 calc R . . . .
C01I C 1.3622(3) 0.2621(2) 0.44743(17) 0.0300(8) Uani 1 1 d . . . . .
H01I H 1.3569 0.2922 0.4146 0.036 Uiso 1 1 calc R . . . .
C01J C 1.1402(3) 0.19858(18) 0.61334(17) 0.0254(7) Uani 1 1 d . . . . .
C01K C 0.6290(3) 0.7352(2) 0.89203(17) 0.0294(8) Uani 1 1 d . . . . .
C01L C 1.4319(3) 0.1543(2) 0.49049(18) 0.0333(9) Uani 1 1 d . . . . .
H01L H 1.4730 0.1121 0.4866 0.040 Uiso 1 1 calc R . . . .
C01M C 0.8508(3) 0.82073(19) 0.60160(17) 0.0263(7) Uani 1 1 d . . . . .
H01M H 0.8072 0.7880 0.5964 0.032 Uiso 1 1 calc R . . . .
C01N C 0.8195(3) 0.6241(2) 0.63957(18) 0.0314(8) Uani 1 1 d . . . . .
H01N H 0.7778 0.6329 0.6747 0.038 Uiso 1 1 calc R . . . .
C01O C 1.1320(3) 0.2729(2) 0.79157(17) 0.0280(8) Uani 1 1 d . . . . .
H01O H 1.0885 0.3065 0.8133 0.034 Uiso 1 1 calc R . . . .
C01P C 1.6178(3) 0.34558(19) 0.54890(17) 0.0272(7) Uani 1 1 d . . . . .
C01Q C 1.3067(3) 0.2796(2) 0.50169(16) 0.0267(7) Uani 1 1 d . . . . .
H01Q H 1.2636 0.3210 0.5049 0.032 Uiso 1 1 calc R . . . .
C01R C 1.6779(3) 0.1966(2) 0.55979(18) 0.0293(8) Uani 1 1 d . . . . .
C01S C 1.3030(3) 0.1257(2) 0.85578(18) 0.0329(8) Uani 1 1 d . . . . .
H01S H 1.2615 0.1368 0.8246 0.040 Uiso 1 1 calc R . . . .
C01T C 1.4492(3) 0.1417(2) 0.90678(17) 0.0326(9) Uani 1 1 d . . . . .
H01T H 1.5064 0.1633 0.9095 0.039 Uiso 1 1 calc R . . . .
F01U F 0.9049(3) 0.4495(2) 0.8148(2) 0.1011(15) Uani 1 1 d . . . . .
C01V C 0.8799(3) 0.6348(2) 0.99459(18) 0.0336(9) Uani 1 1 d . . . . .
H01V H 0.8962 0.5866 0.9962 0.040 Uiso 1 1 calc R . . . .
C01W C 1.5151(3) 0.27207(19) 0.64271(16) 0.0245(7) Uani 1 1 d . . . . .
C01X C 1.5877(4) 0.4474(2) 0.46122(19) 0.0389(10) Uani 1 1 d . . . . .
H01X H 1.5784 0.4813 0.4315 0.047 Uiso 1 1 calc R . . . .
C01Y C 1.3755(3) 0.3111(2) 0.89612(18) 0.0304(8) Uani 1 1 d . . . . .
H01Y H 1.3347 0.2786 0.9109 0.037 Uiso 1 1 calc R . . . .
C01Z C 0.9815(3) 0.9180(2) 0.61548(19) 0.0356(9) Uani 1 1 d . . . . .
H01Z H 1.0257 0.9506 0.6196 0.043 Uiso 1 1 calc R . . . .
C020 C 1.3887(3) 0.15724(19) 0.85854(17) 0.0281(8) Uani 1 1 d . . . . .
C021 C 0.9571(3) 0.6509(2) 0.57299(18) 0.0339(9) Uani 1 1 d . . . . .
H021 H 1.0090 0.6774 0.5640 0.041 Uiso 1 1 calc R . . . .
C022 C 1.6775(3) 0.1311(2) 0.58641(19) 0.0318(8) Uani 1 1 d . . . . .
H022 H 1.6581 0.1277 0.6274 0.038 Uiso 1 1 calc R . . . .
C023 C 1.1128(3) 0.14835(19) 0.65413(18) 0.0279(8) Uani 1 1 d . . . . .
H023 H 1.1452 0.1407 0.6896 0.033 Uiso 1 1 calc R . . . .
C024 C 1.2337(3) 0.36298(19) 0.76356(16) 0.0267(7) Uani 1 1 d . . . . .
H024 H 1.1881 0.3949 0.7857 0.032 Uiso 1 1 calc R . . . .
C025 C 0.8408(3) 0.88894(18) 0.75739(16) 0.0251(7) Uani 1 1 d . . . . .
H025 H 0.8607 0.9333 0.7563 0.030 Uiso 1 1 calc R . . . .
C026 C 0.8977(3) 0.66252(18) 0.62736(16) 0.0270(8) Uani 1 1 d . . . . .
C027 C 0.9874(3) 0.1212(2) 0.5898(2) 0.0342(9) Uani 1 1 d . . . . .
H027 H 0.9366 0.0951 0.5820 0.041 Uiso 1 1 calc R . . . .
C028 C 0.7844(3) 0.9067(2) 0.89768(17) 0.0312(8) Uani 1 1 d . . . . .
H028 H 0.8479 0.8873 0.9065 0.037 Uiso 1 1 calc R . . . .
C029 C 1.0286(3) 0.4192(2) 0.65122(19) 0.0346(9) Uani 1 1 d . . . . .
H029 H 0.9623 0.4265 0.6665 0.042 Uiso 1 1 calc R . . . .
C02A C 1.1770(3) 0.4646(2) 0.61203(18) 0.0338(9) Uani 1 1 d . . . . .
H02A H 1.2102 0.5026 0.6010 0.041 Uiso 1 1 calc R . . . .
C02B C 1.0666(3) 0.6906(2) 0.68256(17) 0.0304(8) Uani 1 1 d . . . . .
C02C C 1.1721(3) 0.6685(2) 0.88631(19) 0.0340(9) Uani 1 1 d . . . . .
C02D C 1.0903(3) 0.2101(2) 0.56054(18) 0.0300(8) Uani 1 1 d . . . . .
H02D H 1.1086 0.2436 0.5329 0.036 Uiso 1 1 calc R . . . .
C02E C 1.5605(3) 0.1790(2) 0.78536(16) 0.0278(8) Uani 1 1 d . . . . .
F02F F 1.0499(4) 0.4369(2) 0.8514(2) 0.1080(17) Uani 1 1 d . . . . .
C02G C 1.0367(3) 0.1094(2) 0.6418(2) 0.0347(9) Uani 1 1 d . . . . .
H02G H 1.0191 0.0752 0.6689 0.042 Uiso 1 1 calc R . . . .
C02H C 0.8026(3) 0.5719(2) 0.5994(2) 0.0383(10) Uani 1 1 d . . . . .
H02H H 0.7507 0.5454 0.6082 0.046 Uiso 1 1 calc R . . . .
C02I C 1.7057(3) 0.0713(2) 0.5523(2) 0.0391(10) Uani 1 1 d . . . . .
H02I H 1.7026 0.0277 0.5697 0.047 Uiso 1 1 calc R . . . .
C02J C 1.2221(3) 0.29173(19) 0.76150(16) 0.0249(7) Uani 1 1 d . . . . .
C02K C 1.4256(3) 0.1997(2) 0.44196(18) 0.0328(8) Uani 1 1 d . . . . .
H02K H 1.4636 0.1885 0.4058 0.039 Uiso 1 1 calc R . . . .
C02L C 1.5755(3) 0.1163(2) 0.75348(17) 0.0286(8) Uani 1 1 d . . . . .
H02L H 1.5214 0.0980 0.7391 0.034 Uiso 1 1 calc R . . . .
C02M C 0.5881(3) 0.6939(2) 0.85242(19) 0.0347(9) Uani 1 1 d . . . . .
H02M H 0.6199 0.6839 0.8142 0.042 Uiso 1 1 calc R . . . .
C02N C 1.4936(3) 0.4099(2) 0.8511(2) 0.0370(9) Uani 1 1 d . . . . .
H02N H 1.5321 0.4435 0.8356 0.044 Uiso 1 1 calc R . . . .
C02O C 1.6706(3) 0.0809(2) 0.74290(18) 0.0327(8) Uani 1 1 d . . . . .
H02O H 1.6801 0.0390 0.7214 0.039 Uiso 1 1 calc R . . . .
C02P C 1.5284(3) 0.3939(2) 0.4655(2) 0.0377(9) Uani 1 1 d . . . . .
H02P H 1.4793 0.3918 0.4387 0.045 Uiso 1 1 calc R . . . .
C02Q C 0.7601(4) 0.9790(2) 0.89807(19) 0.0397(10) Uani 1 1 d . . . . .
H02Q H 0.8070 1.0077 0.9077 0.048 Uiso 1 1 calc R . . . .
C02R C 0.8703(3) 0.7476(2) 1.04124(17) 0.0332(8) Uani 1 1 d . . . . .
H02R H 0.8818 0.7753 1.0736 0.040 Uiso 1 1 calc R . . . .
C02T C 1.8073(3) 0.2470(2) 0.6618(2) 0.0343(9) Uani 1 1 d . . . . .
H02T H 1.8202 0.2063 0.6387 0.041 Uiso 1 1 calc R . . . .
C02U C 0.6203(3) 0.8932(2) 0.86979(18) 0.0347(9) Uani 1 1 d . . . . .
H02U H 0.5729 0.8649 0.8602 0.042 Uiso 1 1 calc R . . . .
C02V C 1.5422(3) 0.3437(2) 0.50977(19) 0.0332(8) Uani 1 1 d . . . . .
H02V H 1.5010 0.3086 0.5135 0.040 Uiso 1 1 calc R . . . .
C02W C 1.0896(3) 0.6319(2) 0.71859(18) 0.0336(9) Uani 1 1 d . . . . .
H02W H 1.0402 0.6156 0.7443 0.040 Uiso 1 1 calc R . . . .
C02X C 1.0135(3) 0.1719(2) 0.54927(19) 0.0335(9) Uani 1 1 d . . . . .
H02X H 0.9796 0.1802 0.5145 0.040 Uiso 1 1 calc R . . . .
C02Y C 1.0788(3) 0.4754(2) 0.63448(19) 0.0373(9) Uani 1 1 d . . . . .
H02Y H 1.0461 0.5206 0.6384 0.045 Uiso 1 1 calc R . . . .
C02Z C 0.9037(3) 0.9323(2) 0.57836(19) 0.0371(9) Uani 1 1 d . . . . .
H02Z H 0.8961 0.9744 0.5576 0.044 Uiso 1 1 calc R . . . .
C030 C 1.1858(4) 0.5982(2) 0.7159(2) 0.0446(11) Uani 1 1 d . . . . .
H030 H 1.2005 0.5590 0.7396 0.053 Uiso 1 1 calc R . . . .
C031 C 1.2241(3) 0.8021(2) 0.8342(2) 0.0353(9) Uani 1 1 d . . . . .
C032 C 1.2529(3) 0.6338(2) 0.8517(2) 0.0381(9) Uani 1 1 d . . . . .
H032 H 1.2908 0.6580 0.8242 0.046 Uiso 1 1 calc R . . . .
C033 C 0.6666(4) 1.0078(2) 0.8842(2) 0.0436(11) Uani 1 1 d . . . . .
H033 H 0.6503 1.0560 0.8845 0.052 Uiso 1 1 calc R . . . .
C034 C 1.7386(4) 0.0767(2) 0.4919(2) 0.0460(11) Uani 1 1 d . . . . .
H034 H 1.7573 0.0365 0.4688 0.055 Uiso 1 1 calc R . . . .
C035 C 1.8728(3) 0.2616(2) 0.7040(2) 0.0391(10) Uani 1 1 d . . . . .
H035 H 1.9295 0.2304 0.7091 0.047 Uiso 1 1 calc R . . . .
C036 C 1.0488(4) 0.8635(3) 0.9558(2) 0.0434(10) Uani 1 1 d . . . . .
H036 H 1.0185 0.8841 0.9228 0.052 Uiso 1 1 calc R . . . .
C037 C 1.1069(3) 0.8005(3) 0.94905(19) 0.0390(10) Uani 1 1 d . . . . .
C038 C 1.6768(3) 0.3991(2) 0.54454(19) 0.0366(9) Uani 1 1 d . . . . .
H038 H 1.7272 0.4007 0.5706 0.044 Uiso 1 1 calc R . . . .
C039 C 1.7512(3) 0.1077(2) 0.7642(2) 0.0378(9) Uani 1 1 d . . . . .
H039 H 1.8151 0.0843 0.7565 0.045 Uiso 1 1 calc R . . . .
C03A C 1.7437(4) 0.1417(3) 0.4657(2) 0.0487(12) Uani 1 1 d . . . . .
H03A H 1.7684 0.1448 0.4256 0.058 Uiso 1 1 calc R . . . .
C03B C 1.7044(3) 0.3545(2) 0.68937(18) 0.0324(8) Uani 1 1 d . . . . .
H03B H 1.6474 0.3856 0.6848 0.039 Uiso 1 1 calc R . . . .
C03C C 1.7229(3) 0.2934(2) 0.65440(17) 0.0289(8) Uani 1 1 d . . . . .
C03D C 0.5799(3) 0.7500(2) 0.94902(19) 0.0375(9) Uani 1 1 d . . . . .
H03D H 0.6069 0.7777 0.9761 0.045 Uiso 1 1 calc R . . . .
C03E C 1.6416(3) 0.2054(2) 0.80791(18) 0.0347(9) Uani 1 1 d . . . . .
H03E H 1.6324 0.2468 0.8301 0.042 Uiso 1 1 calc R . . . .
C03F C 1.2433(3) 0.7891(3) 0.7730(2) 0.0438(11) Uani 1 1 d . . . . .
H03F H 1.2087 0.7580 0.7535 0.053 Uiso 1 1 calc R . . . .
C03G C 1.7707(3) 0.3685(2) 0.7305(2) 0.0371(9) Uani 1 1 d . . . . .
H03G H 1.7591 0.4095 0.7531 0.044 Uiso 1 1 calc R . . . .
C03H C 1.7367(3) 0.1692(3) 0.7969(2) 0.0394(10) Uani 1 1 d . . . . .
H03H H 1.7910 0.1868 0.8117 0.047 Uiso 1 1 calc R . . . .
C03I C 0.9391(3) 0.6003(2) 0.53259(18) 0.0369(9) Uani 1 1 d . . . . .
H03I H 0.9777 0.5934 0.4961 0.044 Uiso 1 1 calc R . . . .
F03J F 0.5751(5) 0.5732(4) 0.6628(2) 0.148(3) Uani 1 1 d . . . . .
C03K C 1.7121(4) 0.2017(2) 0.4991(2) 0.0403(10) Uani 1 1 d . . . . .
H03K H 1.7136 0.2453 0.4813 0.048 Uiso 1 1 calc R . . . .
F03L F 0.4749(4) 0.5862(3) 0.7402(3) 0.139(3) Uani 1 1 d . . . . .
C03M C 0.8630(4) 0.5599(2) 0.5470(2) 0.0402(10) Uani 1 1 d . . . . .
H03M H 0.8528 0.5243 0.5208 0.048 Uiso 1 1 calc R . . . .
C03N C 1.8549(3) 0.3214(2) 0.7381(2) 0.0394(10) Uani 1 1 d . . . . .
H03N H 1.8990 0.3305 0.7663 0.047 Uiso 1 1 calc R . . . .
C03O C 1.0348(5) 0.8970(3) 1.0118(2) 0.0553(14) Uani 1 1 d . . . . .
H03O H 0.9946 0.9396 1.0162 0.066 Uiso 1 1 calc R . . . .
C03P C 1.2786(4) 0.0773(2) 0.8994(2) 0.0412(10) Uani 1 1 d . . . . .
H03P H 1.2214 0.0557 0.8969 0.049 Uiso 1 1 calc R . . . .
C03Q C 1.1413(3) 0.7135(3) 0.64373(19) 0.0407(10) Uani 1 1 d . . . . .
H03Q H 1.1268 0.7516 0.6187 0.049 Uiso 1 1 calc R . . . .
C03R C 1.4230(4) 0.0940(2) 0.95047(19) 0.0422(11) Uani 1 1 d . . . . .
H03R H 1.4626 0.0839 0.9827 0.051 Uiso 1 1 calc R . . . .
C03S C 1.4381(3) 0.4213(2) 0.9056(2) 0.0397(10) Uani 1 1 d . . . . .
H03S H 1.4408 0.4619 0.9275 0.048 Uiso 1 1 calc R . . . .
C03T C 0.4995(4) 0.6670(3) 0.8693(2) 0.0492(12) Uani 1 1 d . . . . .
H03T H 0.4725 0.6391 0.8424 0.059 Uiso 1 1 calc R . . . .
C03U C 0.8967(3) 0.6762(2) 1.04312(19) 0.0355(9) Uani 1 1 d . . . . .
H03U H 0.9256 0.6559 1.0767 0.043 Uiso 1 1 calc R . . . .
F03V F 0.9651(7) 0.5461(3) 0.8377(5) 0.082(4) Uani 0.5 1 d . . P A 2
C03W C 1.3782(3) 0.3725(2) 0.9280(2) 0.0385(9) Uani 1 1 d . . . . .
H03W H 1.3398 0.3809 0.9644 0.046 Uiso 1 1 calc R . . . .
C03X C 0.4914(3) 0.7237(3) 0.9655(2) 0.0489(12) Uani 1 1 d . . . . .
H03X H 0.4587 0.7343 1.0033 0.059 Uiso 1 1 calc R . . . .
C03Y C 0.5974(4) 0.9655(2) 0.8698(2) 0.0424(11) Uani 1 1 d . . . . .
H03Y H 0.5346 0.9854 0.8600 0.051 Uiso 1 1 calc R . . . .
C03Z C 1.2758(4) 0.5621(3) 0.8589(3) 0.0519(13) Uani 1 1 d . . . . .
H03Z H 1.3306 0.5382 0.8369 0.062 Uiso 1 1 calc R . . . .
C040 C 1.2602(4) 0.6218(3) 0.6786(2) 0.0540(14) Uani 1 1 d . . . . .
H040 H 1.3250 0.5993 0.6778 0.065 Uiso 1 1 calc R . . . .
C041 C 1.2379(4) 0.6791(3) 0.6425(2) 0.0523(13) Uani 1 1 d . . . . .
H041 H 1.2880 0.6949 0.6170 0.063 Uiso 1 1 calc R . . . .
C042 C 1.3151(4) 0.8231(3) 0.7406(3) 0.0629(16) Uani 1 1 d . . . . .
H042 H 1.3294 0.8146 0.6994 0.075 Uiso 1 1 calc R . . . .
C043 C 1.6604(4) 0.4504(2) 0.5011(2) 0.0430(10) Uani 1 1 d . . . . .
H043 H 1.6988 0.4871 0.4988 0.052 Uiso 1 1 calc R . . . .
C044 C 1.3384(4) 0.0612(2) 0.9464(2) 0.0456(12) Uani 1 1 d . . . . .
H044 H 1.3220 0.0286 0.9753 0.055 Uiso 1 1 calc R . . . .
F045 F 0.9359(4) 0.4960(4) 0.9058(3) 0.170(4) Uani 1 1 d . . . . .
C046 C 1.1148(3) 0.6317(3) 0.9269(2) 0.0488(12) Uani 1 1 d . . . . .
H046 H 1.0605 0.6552 0.9497 0.059 Uiso 1 1 calc R . . . .
C047 C 1.2755(4) 0.8484(3) 0.8641(3) 0.0573(14) Uani 1 1 d . . . . .
H047 H 1.2625 0.8564 0.9055 0.069 Uiso 1 1 calc R . . . .
C048 C 0.4518(4) 0.6818(3) 0.9257(2) 0.0538(13) Uani 1 1 d . . . . .
H048 H 0.3929 0.6635 0.9370 0.065 Uiso 1 1 calc R . . . .
B049 B 0.5119(4) 0.9759(2) 0.6487(2) 0.0330(10) Uani 1 1 d . . . . .
C04A C 1.2174(4) 0.5265(3) 0.8988(3) 0.0645(17) Uani 1 1 d . . . . .
H04A H 1.2319 0.4783 0.9022 0.077 Uiso 1 1 calc R . . . .
C04B C 1.1383(4) 0.5610(3) 0.9335(3) 0.0677(18) Uani 1 1 d . . . . .
H04B H 1.1009 0.5366 0.9612 0.081 Uiso 1 1 calc R . . . .
C04C C 1.3652(4) 0.8696(3) 0.7702(4) 0.076(2) Uani 1 1 d . . . . .
H04C H 1.4125 0.8927 0.7486 0.091 Uiso 1 1 calc R . . . .
C04D C 1.0798(6) 0.8677(4) 1.0600(3) 0.079(2) Uani 1 1 d . . . . .
H04D H 1.0727 0.8912 1.0969 0.094 Uiso 1 1 calc R . . . .
C04E C 1.1499(5) 0.7693(4) 0.9989(2) 0.0665(16) Uani 1 1 d . . . . .
H04E H 1.1881 0.7259 0.9951 0.080 Uiso 1 1 calc R . . . .
B04F B 0.5322(4) 0.5368(3) 0.7062(3) 0.0402(11) Uani 1 1 d . . . . .
B04G B 1.0524(4) 1.0184(3) 0.8004(3) 0.0437(12) Uani 1 1 d . . . . .
B04H B 0.9732(5) 0.4816(3) 0.8443(4) 0.0562(16) Uani 1 1 d . U . . .
C04J C 1.3455(4) 0.8818(3) 0.8313(4) 0.077(2) Uani 1 1 d . . . . .
H04J H 1.3799 0.9129 0.8506 0.092 Uiso 1 1 calc R . . . .
C04K C 1.1357(7) 0.8034(4) 1.0546(3) 0.091(2) Uani 1 1 d . . . . .
H04K H 1.1641 0.7827 1.0882 0.109 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7177(12) 0.3626(5) 0.9163(9) 0.084(3) Uani 0.51(4) 1 d . . . B 2
Cl2 Cl 0.6496(5) 0.5039(3) 0.9473(2) 0.0854(16) Uani 0.5 1 d . . P B 2
C9 C 0.7328(8) 0.4494(5) 0.9093(6) 0.108(3) Uani 1 1 d . . . . .
H9BC H 0.7979 0.4557 0.9223 0.130 Uiso 0.36(15) 1 calc R . . B 2
H9BD H 0.7326 0.4616 0.8668 0.130 Uiso 0.08(15) 1 calc R . . B 2
H9AA H 0.7474 0.4455 0.8658 0.130 Uiso 0.5 1 calc R . P B 1
H9AB H 0.7949 0.4556 0.9265 0.130 Uiso 0.5 1 calc R . P B 1
O1 O 1.2136(3) 0.9537(3) 0.6536(2) 0.0766(13) Uani 1 1 d . . . . .
H1A H 1.2751 0.9576 0.6553 0.115 Uiso 1 1 d G . . . .
H1B H 1.1860 0.9719 0.6865 0.115 Uiso 1 1 d G . . . .
Cl6 Cl 0.6500(5) 0.5298(3) 0.9233(3) 0.0840(14) Uani 0.5 1 d . . P B 1
F1 F 1.0231(15) 0.5221(8) 0.8034(6) 0.188(9) Uani 0.5 1 d . . P A 1
Cl0A Cl 0.7003(18) 0.3664(18) 0.9350(19) 0.102(10) Uani 0.28(4) 1 d . . . B 1
Cl1A Cl 0.6621(7) 0.4073(5) 0.9804(6) 0.055(4) Uani 0.176(9) 1 d . . . B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Os01 P005 2.4298(9) . ?
Os01 P006 2.4398(9) . ?
Os01 N00Q 1.805(3) . ?
Os01 C013 2.097(3) . ?
Os01 C014 2.101(3) . ?
Os01 C017 2.056(3) . ?
Os02 P003 2.4326(9) . ?
Os02 P004 2.4286(9) . ?
Os02 C00P 2.070(3) . ?
Os02 N00Y 1.806(3) . ?
Os02 C012 2.101(3) . ?
Os02 C02J 2.116(4) . ?
P003 C00S 1.830(4) . ?
P003 C00Z 1.826(4) . ?
P003 C01J 1.835(4) . ?
P004 C010 1.821(4) . ?
P004 C020 1.838(4) . ?
P004 C02E 1.834(4) . ?
P005 C00O 1.829(4) . ?
P005 C01E 1.826(4) . ?
P005 C01K 1.824(4) . ?
P006 C00W 1.817(4) . ?
P006 C026 1.840(4) . ?
P006 C02B 1.831(4) . ?
P007 C01P 1.799(4) . ?
P007 C01R 1.795(4) . ?
P007 C01W 1.800(4) . ?
P007 C03C 1.798(4) . ?
P008 C011 1.797(4) . ?
P008 C02C 1.790(4) . ?
P008 C031 1.786(4) . ?
P008 C037 1.800(4) . ?
F009 B049 1.392(5) . ?
F00B B049 1.384(5) . ?
F00D B049 1.397(6) . ?
F00E B04G 1.401(6) . ?
F00F B049 1.389(5) . ?
O00G N00K 1.386(4) . ?
O00H N00L 1.390(4) . ?
O00I N00Q 1.157(4) . ?
O00J N00Y 1.155(4) . ?
N00K C00V 1.275(5) . ?
N00L C01O 1.271(5) . ?
F00M B04G 1.376(6) . ?
F00N B04G 1.350(7) . ?
C00O C019 1.402(5) . ?
C00O C01G 1.395(5) . ?
C00P C01W 1.378(5) . ?
F00R B04F 1.354(6) . ?
C00S C00U 1.402(5) . ?
C00S C01Q 1.384(5) . ?
F00T B04G 1.376(6) . ?
C00U C01L 1.384(6) . ?
C00V C013 1.450(5) . ?
C00W C01C 1.406(5) . ?
C00W C01M 1.390(5) . ?
F00X B04F 1.352(6) . ?
C00Z C016 1.389(5) . ?
C00Z C01A 1.397(5) . ?
C010 C01F 1.394(6) . ?
C010 C01Y 1.386(5) . ?
C011 C017 1.383(5) . ?
C011 C01B 1.418(5) . ?
C012 C018 1.373(5) . ?
C012 C01D 1.402(5) . ?
C013 C015 1.404(5) . ?
C014 C01B 1.379(5) . ?
C014 C025 1.403(5) . ?
C015 C025 1.382(6) . ?
C016 C02A 1.390(6) . ?
C018 C01W 1.421(5) . ?
C019 C01V 1.378(5) . ?
C01A C029 1.390(5) . ?
C01C C01Z 1.388(6) . ?
C01D C024 1.372(6) . ?
C01E C028 1.388(6) . ?
C01E C02U 1.392(6) . ?
C01F C02N 1.381(6) . ?
C01G C02R 1.389(5) . ?
C01H C01M 1.389(5) . ?
C01H C02Z 1.381(6) . ?
C01I C01Q 1.389(5) . ?
C01I C02K 1.391(6) . ?
C01J C023 1.388(5) . ?
C01J C02D 1.398(5) . ?
C01K C02M 1.379(6) . ?
C01K C03D 1.395(6) . ?
C01L C02K 1.384(6) . ?
C01N C026 1.378(6) . ?
C01N C02H 1.397(5) . ?
C01O C02J 1.434(5) . ?
C01P C02V 1.395(5) . ?
C01P C038 1.382(6) . ?
C01R C022 1.394(6) . ?
C01R C03K 1.394(6) . ?
C01S C020 1.383(6) . ?
C01S C03P 1.392(6) . ?
C01T C020 1.405(5) . ?
C01T C03R 1.391(6) . ?
F01U B04H 1.381(7) . ?
C01V C03U 1.391(6) . ?
C01X C02P 1.383(6) . ?
C01X C043 1.378(7) . ?
C01Y C03W 1.389(6) . ?
C01Z C02Z 1.387(6) . ?
C021 C026 1.400(6) . ?
C021 C03I 1.383(6) . ?
C022 C02I 1.380(6) . ?
C023 C02G 1.393(5) . ?
C024 C02J 1.405(5) . ?
C027 C02G 1.379(6) . ?
C027 C02X 1.385(6) . ?
C028 C02Q 1.393(6) . ?
C029 C02Y 1.386(6) . ?
C02A C02Y 1.377(6) . ?
C02B C02W 1.400(6) . ?
C02B C03Q 1.393(6) . ?
C02C C032 1.390(6) . ?
C02C C046 1.394(6) . ?
C02D C02X 1.387(6) . ?
C02E C02L 1.389(5) . ?
C02E C03E 1.394(6) . ?
F02F B04H 1.286(7) . ?
C02H C03M 1.374(7) . ?
C02I C034 1.386(6) . ?
C02L C02O 1.387(5) . ?
C02M C03T 1.392(6) . ?
C02N C03S 1.378(7) . ?
C02O C039 1.380(6) . ?
C02P C02V 1.382(6) . ?
C02Q C033 1.376(7) . ?
C02R C03U 1.382(6) . ?
C02T C035 1.389(6) . ?
C02T C03C 1.384(6) . ?
C02U C03Y 1.393(6) . ?
C02W C030 1.381(6) . ?
C030 C040 1.375(8) . ?
C031 C03F 1.381(7) . ?
C031 C047 1.396(7) . ?
C032 C03Z 1.391(6) . ?
C033 C03Y 1.373(7) . ?
C034 C03A 1.387(7) . ?
C035 C03N 1.368(7) . ?
C036 C037 1.368(7) . ?
C036 C03O 1.390(7) . ?
C037 C04E 1.388(7) . ?
C038 C043 1.388(6) . ?
C039 C03H 1.380(6) . ?
C03A C03K 1.383(6) . ?
C03B C03C 1.400(6) . ?
C03B C03G 1.376(6) . ?
C03D C03X 1.383(6) . ?
C03E C03H 1.393(6) . ?
C03F C042 1.394(7) . ?
C03G C03N 1.389(6) . ?
C03I C03M 1.386(7) . ?
F03J B04F 1.330(7) . ?
F03L B04F 1.347(7) . ?
C03O C04D 1.356(9) . ?
C03P C044 1.378(7) . ?
C03Q C041 1.392(6) . ?
C03R C044 1.386(8) . ?
C03S C03W 1.384(7) . ?
C03T C048 1.378(7) . ?
F03V B04H 1.245(9) . ?
C03X C048 1.380(7) . ?
C03Z C04A 1.380(8) . ?
C040 C041 1.378(8) . ?
C042 C04C 1.386(10) . ?
F045 B04H 1.432(9) . ?
C046 C04B 1.372(8) . ?
C047 C04J 1.374(8) . ?
C04A C04B 1.376(9) . ?
C04C C04J 1.374(10) . ?
C04D C04K 1.372(11) . ?
C04E C04K 1.389(9) . ?
B04H F1 1.387(13) . ?
Cl1 C9 1.718(15) . ?
Cl2 C9 1.631(12) . ?
C9 Cl6 1.813(11) . ?
C9 Cl0A 1.79(2) . ?
C9 Cl1A 2.004(15) . ?

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
P005 Os01 P006 169.39(3) . . ?
N00Q Os01 P005 92.67(10) . . ?
N00Q Os01 P006 97.67(10) . . ?
N00Q Os01 C013 109.68(14) . . ?
N00Q Os01 C014 174.02(14) . . ?
N00Q Os01 C017 97.81(14) . . ?
C013 Os01 P005 87.22(10) . . ?
C013 Os01 P006 87.09(10) . . ?
C013 Os01 C014 76.29(14) . . ?
C014 Os01 P005 87.15(10) . . ?
C014 Os01 P006 82.81(10) . . ?
C017 Os01 P005 88.80(10) . . ?
C017 Os01 P006 92.11(10) . . ?
C017 Os01 C013 152.37(14) . . ?
C017 Os01 C014 76.21(14) . . ?
P004 Os02 P003 173.55(3) . . ?
C00P Os02 P003 91.66(9) . . ?
C00P Os02 P004 89.39(9) . . ?
C00P Os02 C012 75.74(14) . . ?
C00P Os02 C02J 151.55(15) . . ?
N00Y Os02 P003 94.25(10) . . ?
N00Y Os02 P004 91.96(10) . . ?
N00Y Os02 C00P 96.33(14) . . ?
N00Y Os02 C012 172.04(14) . . ?
N00Y Os02 C02J 112.10(15) . . ?
C012 Os02 P003 86.77(10) . . ?
C012 Os02 P004 87.32(10) . . ?
C012 Os02 C02J 75.82(15) . . ?
C02J Os02 P003 87.33(9) . . ?
C02J Os02 P004 88.72(9) . . ?
C00S P003 Os02 113.67(12) . . ?
C00S P003 C01J 100.88(16) . . ?
C00Z P003 Os02 113.30(11) . . ?
C00Z P003 C00S 107.87(17) . . ?
C00Z P003 C01J 102.52(17) . . ?
C01J P003 Os02 117.25(12) . . ?
C010 P004 Os02 115.98(12) . . ?
C010 P004 C020 104.04(17) . . ?
C010 P004 C02E 106.58(18) . . ?
C020 P004 Os02 115.13(13) . . ?
C02E P004 Os02 113.47(12) . . ?
C02E P004 C020 99.97(17) . . ?
C00O P005 Os01 113.89(12) . . ?
C01E P005 Os01 113.38(13) . . ?
C01E P005 C00O 108.14(17) . . ?
C01K P005 Os01 117.14(13) . . ?
C01K P005 C00O 99.65(17) . . ?
C01K P005 C01E 103.22(18) . . ?
C00W P006 Os01 113.73(12) . . ?
C00W P006 C026 102.79(16) . . ?
C00W P006 C02B 106.91(19) . . ?
C026 P006 Os01 116.73(13) . . ?
C02B P006 Os01 116.03(13) . . ?
C02B P006 C026 98.81(17) . . ?
C01P P007 C01W 106.35(17) . . ?
C01R P007 C01P 107.87(18) . . ?
C01R P007 C01W 113.01(18) . . ?
C01R P007 C03C 110.96(19) . . ?
C03C P007 C01P 109.54(18) . . ?
C03C P007 C01W 108.96(17) . . ?
C011 P008 C037 111.36(19) . . ?
C02C P008 C011 108.68(18) . . ?
C02C P008 C037 108.6(2) . . ?
C031 P008 C011 108.37(19) . . ?
C031 P008 C02C 112.1(2) . . ?
C031 P008 C037 107.8(2) . . ?
C00V N00K O00G 111.6(3) . . ?
C01O N00L O00H 111.2(3) . . ?
C019 C00O P005 115.8(3) . . ?
C01G C00O P005 124.7(3) . . ?
C01G C00O C019 119.2(3) . . ?
C01W C00P Os02 117.6(3) . . ?
O00I N00Q Os01 175.6(3) . . ?
C00U C00S P003 116.7(3) . . ?
C01Q C00S P003 123.5(3) . . ?
C01Q C00S C00U 119.5(3) . . ?
C01L C00U C00S 120.0(4) . . ?
N00K C00V C013 120.4(3) . . ?
C01C C00W P006 122.3(3) . . ?
C01M C00W P006 118.2(3) . . ?
C01M C00W C01C 119.3(3) . . ?
O00J N00Y Os02 173.4(3) . . ?
C016 C00Z P003 122.4(3) . . ?
C016 C00Z C01A 119.3(3) . . ?
C01A C00Z P003 117.9(3) . . ?
C01F C010 P004 120.4(3) . . ?
C01Y C010 P004 119.7(3) . . ?
C01Y C010 C01F 119.8(4) . . ?
C017 C011 P008 124.2(3) . . ?
C017 C011 C01B 115.5(3) . . ?
C01B C011 P008 120.3(3) . . ?
C018 C012 Os02 117.7(3) . . ?
C018 C012 C01D 125.2(3) . . ?
C01D C012 Os02 117.0(3) . . ?
C00V C013 Os01 128.2(3) . . ?
C015 C013 Os01 116.1(3) . . ?
C015 C013 C00V 115.7(3) . . ?
C01B C014 Os01 117.1(3) . . ?
C01B C014 C025 126.4(3) . . ?
C025 C014 Os01 116.4(3) . . ?
C025 C015 C013 115.9(3) . . ?
C00Z C016 C02A 119.8(4) . . ?
C011 C017 Os01 117.6(3) . . ?
C012 C018 C01W 113.5(3) . . ?
C01V C019 C00O 120.2(4) . . ?
C029 C01A C00Z 120.6(4) . . ?
C014 C01B C011 113.6(3) . . ?
C01Z C01C C00W 119.6(4) . . ?
C024 C01D C012 115.0(3) . . ?
C028 C01E P005 121.3(3) . . ?
C028 C01E C02U 119.3(4) . . ?
C02U C01E P005 118.9(3) . . ?
C02N C01F C010 120.0(4) . . ?
C02R C01G C00O 120.0(4) . . ?
C02Z C01H C01M 119.7(4) . . ?
C01Q C01I C02K 120.3(4) . . ?
C023 C01J P003 124.1(3) . . ?
C023 C01J C02D 119.6(3) . . ?
C02D C01J P003 116.3(3) . . ?
C02M C01K P005 123.7(3) . . ?
C02M C01K C03D 119.0(4) . . ?
C03D C01K P005 117.2(3) . . ?
C02K C01L C00U 120.3(4) . . ?
C01H C01M C00W 120.6(4) . . ?
C026 C01N C02H 120.3(4) . . ?
N00L C01O C02J 120.4(3) . . ?
C02V C01P P007 116.7(3) . . ?
C038 C01P P007 123.5(3) . . ?
C038 C01P C02V 119.8(4) . . ?
C00S C01Q C01I 120.1(4) . . ?
C022 C01R P007 121.3(3) . . ?
C022 C01R C03K 119.7(4) . . ?
C03K C01R P007 119.0(3) . . ?
C020 C01S C03P 120.2(4) . . ?
C03R C01T C020 119.5(4) . . ?
C019 C01V C03U 120.4(4) . . ?
C00P C01W P007 127.2(3) . . ?
C00P C01W C018 115.4(3) . . ?
C018 C01W P007 117.2(3) . . ?
C043 C01X C02P 119.9(4) . . ?
C010 C01Y C03W 119.8(4) . . ?
C02Z C01Z C01C 120.3(4) . . ?
C01S C020 P004 123.3(3) . . ?
C01S C020 C01T 119.5(4) . . ?
C01T C020 P004 117.2(3) . . ?
C03I C021 C026 120.5(4) . . ?
C02I C022 C01R 120.3(4) . . ?
C01J C023 C02G 119.8(4) . . ?
C01D C024 C02J 116.5(3) . . ?
C015 C025 C014 115.2(3) . . ?
C01N C026 P006 123.2(3) . . ?
C01N C026 C021 119.2(4) . . ?
C021 C026 P006 117.4(3) . . ?
C02G C027 C02X 120.1(4) . . ?
C01E C028 C02Q 120.4(4) . . ?
C02Y C029 C01A 119.5(4) . . ?
C02Y C02A C016 120.6(4) . . ?
C02W C02B P006 116.7(3) . . ?
C03Q C02B P006 123.5(3) . . ?
C03Q C02B C02W 119.2(4) . . ?
C032 C02C P008 121.7(3) . . ?
C032 C02C C046 120.3(4) . . ?
C046 C02C P008 117.7(4) . . ?
C02X C02D C01J 120.1(4) . . ?
C02L C02E P004 116.2(3) . . ?
C02L C02E C03E 119.5(4) . . ?
C03E C02E P004 124.1(3) . . ?
C027 C02G C023 120.4(4) . . ?
C03M C02H C01N 119.8(4) . . ?
C022 C02I C034 119.6(4) . . ?
C01O C02J Os02 128.8(3) . . ?
C024 C02J Os02 115.6(3) . . ?
C024 C02J C01O 115.5(3) . . ?
C01L C02K C01I 119.8(4) . . ?
C02O C02L C02E 120.4(4) . . ?
C01K C02M C03T 120.4(4) . . ?
C03S C02N C01F 120.0(4) . . ?
C039 C02O C02L 120.1(4) . . ?
C02V C02P C01X 120.0(4) . . ?
C033 C02Q C028 119.9(4) . . ?
C03U C02R C01G 120.4(4) . . ?
C03C C02T C035 119.5(4) . . ?
C01E C02U C03Y 119.7(4) . . ?
C02P C02V C01P 120.1(4) . . ?
C030 C02W C02B 119.9(4) . . ?
C027 C02X C02D 120.0(4) . . ?
C02A C02Y C029 120.2(4) . . ?
C01H C02Z C01Z 120.4(4) . . ?
C040 C030 C02W 121.0(5) . . ?
C03F C031 P008 119.3(3) . . ?
C03F C031 C047 121.2(4) . . ?
C047 C031 P008 119.5(4) . . ?
C02C C032 C03Z 118.8(5) . . ?
C03Y C033 C02Q 120.2(4) . . ?
C02I C034 C03A 120.5(4) . . ?
C03N C035 C02T 120.7(4) . . ?
C037 C036 C03O 120.4(5) . . ?
C036 C037 P008 120.7(4) . . ?
C036 C037 C04E 119.4(5) . . ?
C04E C037 P008 119.9(4) . . ?
C01P C038 C043 119.6(4) . . ?
C02O C039 C03H 119.7(4) . . ?
C03K C03A C034 120.0(4) . . ?
C03G C03B C03C 120.0(4) . . ?
C02T C03C P007 120.8(3) . . ?
C02T C03C C03B 119.7(4) . . ?
C03B C03C P007 119.4(3) . . ?
C03X C03D C01K 120.4(4) . . ?
C03H C03E C02E 119.3(4) . . ?
C031 C03F C042 119.0(5) . . ?
C03B C03G C03N 120.0(4) . . ?
C039 C03H C03E 120.8(4) . . ?
C021 C03I C03M 119.4(4) . . ?
C03A C03K C01R 119.7(4) . . ?
C02H C03M C03I 120.6(4) . . ?
C035 C03N C03G 120.0(4) . . ?
C04D C03O C036 120.1(6) . . ?
C044 C03P C01S 120.5(5) . . ?
C041 C03Q C02B 119.7(4) . . ?
C044 C03R C01T 120.5(4) . . ?
C02N C03S C03W 120.4(4) . . ?
C048 C03T C02M 120.1(4) . . ?
C02R C03U C01V 119.8(4) . . ?
C03S C03W C01Y 120.0(4) . . ?
C048 C03X C03D 120.0(4) . . ?
C033 C03Y C02U 120.6(4) . . ?
C04A C03Z C032 120.1(5) . . ?
C030 C040 C041 119.5(4) . . ?
C040 C041 C03Q 120.7(5) . . ?
C04C C042 C03F 119.7(6) . . ?
C01X C043 C038 120.7(4) . . ?
C03P C044 C03R 119.7(4) . . ?
C04B C046 C02C 120.2(5) . . ?
C04J C047 C031 118.8(6) . . ?
C03T C048 C03X 120.0(4) . . ?
F009 B049 F00D 108.9(3) . . ?
F00B B049 F009 110.2(4) . . ?
F00B B049 F00D 108.4(4) . . ?
F00B B049 F00F 110.4(4) . . ?
F00F B049 F009 110.0(4) . . ?
F00F B049 F00D 108.9(4) . . ?
C04B C04A C03Z 121.1(5) . . ?
C046 C04B C04A 119.5(5) . . ?
C04J C04C C042 120.6(5) . . ?
C03O C04D C04K 120.3(5) . . ?
C037 C04E C04K 119.6(6) . . ?
F00X B04F F00R 115.0(4) . . ?
F03J B04F F00R 110.2(5) . . ?
F03J B04F F00X 108.3(5) . . ?
F03J B04F F03L 103.4(6) . . ?
F03L B04F F00R 109.4(5) . . ?
F03L B04F F00X 109.9(5) . . ?
F00M B04G F00E 108.0(4) . . ?
F00N B04G F00E 110.4(5) . . ?
F00N B04G F00M 110.6(4) . . ?
F00N B04G F00T 112.4(5) . . ?
F00T B04G F00E 106.9(4) . . ?
F00T B04G F00M 108.5(5) . . ?
F01U B04H F045 109.6(5) . . ?
F01U B04H F1 109.2(7) . . ?
F02F B04H F01U 108.8(5) . . ?
F02F B04H F045 101.5(6) . . ?
F02F B04H F1 94.6(10) . . ?
F03V B04H F01U 113.9(6) . . ?
F03V B04H F02F 131.0(7) . . ?
F03V B04H F045 86.1(7) . . ?
F1 B04H F045 130.0(8) . . ?
C04C C04J C047 120.7(6) . . ?
C04D C04K C04E 120.1(6) . . ?
Cl2 C9 Cl1 116.0(10) . . ?
Cl0A C9 Cl6 122.3(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.226
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_syh-2019-0610-2
_database_code_depnum_ccdc_archive 'CCDC 1975096'
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H50 N2 O2 Os P3, B F4, C H2 Cl2'
_chemical_formula_sum            'C63 H52 B Cl2 F4 N2 O2 Os P3'
_chemical_formula_weight         1309.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Os C P H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7395(2)
_cell_length_b                   12.5093(2)
_cell_length_c                   29.0638(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.910(2)
_cell_angle_gamma                90
_cell_volume                     5721.65(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19870
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5640
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    6.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.025
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -46.00   0.50    0.20    --  -46.87 129.00 133.00   56
  2  ω   -119.00 -70.00   0.50    0.20    --  -46.87-129.00  61.00   98
  3  ω   -112.00 -61.00   0.50    0.20    --  -46.87-140.00-112.00  102
  4  ω    -84.00 -59.00   0.50    0.20    --  -46.87 140.00 -52.00   50
  5  ω     37.00  95.00   0.50    0.20    --   46.87-129.00  61.00  116
  6  ω    -62.00 -36.00   0.50    0.60    --  -88.50 129.00 133.00   52
  7  ω    -81.00 -20.00   0.50    0.60    --  -88.50 140.00 -52.00  122
  8  ω   -138.00-113.00   0.50    0.60    --  -88.50-129.00  61.00   50
  9  ω    102.00 148.00   0.50    0.60    --  105.73 129.00 133.00   92
 10  ω     84.00 109.00   0.50    0.60    --  105.73-140.00-112.00   50
 11  ω     73.00 105.00   0.50    0.60    --  105.73-129.00  61.00   64
 12  ω    -62.00  11.00   0.50    0.20    --  -46.87  57.00 -30.00  146
 13  ω   -113.00 -71.00   0.50    0.20    --  -46.87-125.00  90.00   84
 14  ω   -101.00 -76.00   0.50    0.20    --  -46.87-125.00 120.00   50
 15  ω   -159.00 -98.00   0.50    0.60    --  -88.50 -77.00  60.00  122
 16  ω   -159.00 -78.00   0.50    0.60    --  -88.50 -77.00 -30.00  162
 17  ω     97.00 162.00   0.50    0.60    --  105.73 125.00  30.00  130
 18  ω     39.00  81.00   0.50    0.60    --  105.73 -94.00  90.00   84
 19  ω     33.00  96.00   0.50    0.60    --  105.73 -94.00-120.00  126
 20  ω     38.00 107.00   0.50    0.60    --  105.73 -94.00 -30.00  138
 21  ω     93.00 178.00   0.50    0.60    --  105.73 125.00-180.00  170
 22  ω     82.00 173.00   0.50    0.60    --  105.73  77.00-150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268968000
_diffrn_orient_matrix_UB_12      -0.1174422000
_diffrn_orient_matrix_UB_13      0.0068937000
_diffrn_orient_matrix_UB_21      0.0056229000
_diffrn_orient_matrix_UB_22      -0.0140221000
_diffrn_orient_matrix_UB_23      -0.0525069000
_diffrn_orient_matrix_UB_31      0.0939382000
_diffrn_orient_matrix_UB_32      0.0345192000
_diffrn_orient_matrix_UB_33      0.0020466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9827
_reflns_number_total             11427
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -2.173
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         11427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.055
_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)+(0.0779P)²+25.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) = Uanis(C7) = Uanis(Cl1)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00X(H00X), C010(H010), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Os01 Os 0.58263(2) 0.56199(2) 0.61821(2) 0.02629(9) Uani 1 1 d . . . . .
P002 P 0.59797(9) 0.74814(10) 0.59800(4) 0.0282(3) Uani 1 1 d . . . . .
P003 P 0.58998(9) 0.37840(10) 0.64540(4) 0.0278(3) Uani 1 1 d . . . . .
P004 P 0.85402(9) 0.51812(11) 0.55421(5) 0.0318(3) Uani 1 1 d . . . . .
O005 O 0.3151(3) 0.6169(3) 0.69521(16) 0.0434(10) Uani 1 1 d . . . . .
O006 O 0.4442(3) 0.5218(4) 0.55013(15) 0.0428(10) Uani 1 1 d . . . . .
F008 F 1.1402(3) 0.9023(4) 0.62383(19) 0.0696(13) Uani 1 1 d . . . . .
F009 F 1.0315(3) 1.0142(4) 0.6355(2) 0.0809(16) Uani 1 1 d . . . . .
N00B N 0.3843(3) 0.6072(4) 0.67494(17) 0.0374(11) Uani 1 1 d . . . . .
F00C F 1.1667(3) 1.0710(4) 0.6463(3) 0.093(2) Uani 1 1 d . . . . .
N00D N 0.4953(3) 0.5388(4) 0.57930(16) 0.0328(10) Uani 1 1 d . . . . .
C00E C 0.7199(4) 0.8336(4) 0.53531(18) 0.0320(11) Uani 1 1 d . . . . .
H00E H 0.7468 0.8673 0.5601 0.038 Uiso 1 1 calc R . . . .
C00F C 0.6427(4) 0.3649(4) 0.70123(18) 0.0313(11) Uani 1 1 d . . . . .
C00G C 0.4211(4) 0.7811(4) 0.59899(18) 0.0310(11) Uani 1 1 d . . . . .
H00G H 0.4168 0.7123 0.6109 0.037 Uiso 1 1 calc R . . . .
C00H C 0.3483(4) 0.8438(4) 0.59305(18) 0.0327(11) Uani 1 1 d . . . . .
H00H H 0.2958 0.8174 0.6019 0.039 Uiso 1 1 calc R . . . .
C00I C 0.5368(4) 0.6127(4) 0.68374(17) 0.0303(11) Uani 1 1 d . . . . .
C00J C 0.7541(4) 0.4861(6) 0.4256(2) 0.0423(14) Uani 1 1 d . . . . .
H00J H 0.7194 0.5262 0.4060 0.051 Uiso 1 1 calc R . . . .
C00K C 0.5950(4) 0.3698(4) 0.74075(19) 0.0339(12) Uani 1 1 d . . . . .
H00K H 0.5360 0.3711 0.7386 0.041 Uiso 1 1 calc R . . . .
C00L C 0.7499(4) 0.8484(4) 0.4909(2) 0.0333(12) Uani 1 1 d . . . . .
H00L H 0.7974 0.8911 0.4863 0.040 Uiso 1 1 calc R . . . .
C00M C 0.7402(4) 0.8318(4) 0.6466(2) 0.0367(12) Uani 1 1 d . . . . .
H00M H 0.7732 0.7893 0.6277 0.044 Uiso 1 1 calc R . . . .
C00N C 0.9242(4) 0.4282(5) 0.5849(2) 0.0370(13) Uani 1 1 d . . . . .
C00O C 0.6964(4) 0.5841(4) 0.6571(2) 0.0322(11) Uani 1 1 d . . . . .
C00P C 0.3538(4) 0.9443(4) 0.5742(2) 0.0350(12) Uani 1 1 d . . . . .
H00P H 0.3051 0.9858 0.5706 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.6807(3) 0.5282(4) 0.57156(18) 0.0276(10) Uani 1 1 d . . . . .
H00Q H 0.6688 0.5093 0.5412 0.033 Uiso 1 1 calc R . . . .
C00R C 0.7755(4) 0.5249(5) 0.4691(2) 0.0393(13) Uani 1 1 d . . . . .
H00R H 0.7556 0.5913 0.4784 0.047 Uiso 1 1 calc R . . . .
C00S C 0.6848(4) 0.6194(4) 0.70389(19) 0.0349(12) Uani 1 1 d . . . . .
H00S H 0.7304 0.6307 0.7241 0.042 Uiso 1 1 calc R . . . .
C00T C 0.4146(4) 0.3672(5) 0.6582(2) 0.0357(12) Uani 1 1 d . . . . .
H00T H 0.4159 0.4414 0.6566 0.043 Uiso 1 1 calc R . . . .
C00U C 0.4992(4) 0.8214(4) 0.58711(18) 0.0304(11) Uani 1 1 d . . . . .
C00V C 0.7701(4) 0.5637(4) 0.6361(2) 0.0328(12) Uani 1 1 d . . . . .
H00V H 0.8226 0.5674 0.6512 0.039 Uiso 1 1 calc R . . . .
C00W C 0.9061(4) 0.6457(5) 0.5480(2) 0.0383(13) Uani 1 1 d . . . . .
C00X C 0.6041(4) 0.6346(4) 0.71627(19) 0.0370(13) Uani 1 1 d . . . . .
H00X H 0.5918 0.6592 0.7456 0.044 Uiso 1 1 calc R . . . .
C00Y C 0.8262(3) 0.4647(5) 0.4983(2) 0.0325(11) Uani 1 1 d . . . . .
C00Z C 0.6529(4) 0.8326(4) 0.64049(18) 0.0328(12) Uani 1 1 d . . . . .
C010 C 0.7101(4) 0.8010(4) 0.45399(19) 0.0342(12) Uani 1 1 d . . . . .
H010 H 0.7307 0.8115 0.4245 0.041 Uiso 1 1 calc R . . . .
C011 C 0.6496(3) 0.7682(4) 0.54270(18) 0.0301(11) Uani 1 1 d . . . . .
C012 C 0.7607(4) 0.5351(4) 0.5876(2) 0.0315(11) Uani 1 1 d . . . . .
C013 C 0.3380(4) 0.3147(6) 0.6661(2) 0.0442(14) Uani 1 1 d . . . . .
H013 H 0.2887 0.3543 0.6705 0.053 Uiso 1 1 calc R . . . .
C014 C 0.6389(4) 0.7367(4) 0.46055(19) 0.0329(11) Uani 1 1 d . . . . .
H014 H 0.6115 0.7052 0.4354 0.039 Uiso 1 1 calc R . . . .
C015 C 0.6244(4) 0.2930(4) 0.55952(19) 0.0330(11) Uani 1 1 d . . . . .
H015 H 0.5914 0.3496 0.5486 0.040 Uiso 1 1 calc R . . . .
C016 C 0.6910(4) 0.1980(5) 0.6223(2) 0.0390(13) Uani 1 1 d . . . . .
H016 H 0.7026 0.1904 0.6536 0.047 Uiso 1 1 calc R . . . .
C017 C 0.7309(4) 0.3612(5) 0.7048(2) 0.0369(12) Uani 1 1 d . . . . .
H017 H 0.7632 0.3573 0.6783 0.044 Uiso 1 1 calc R . . . .
C018 C 0.6353(4) 0.3728(5) 0.78366(19) 0.0391(13) Uani 1 1 d . . . . .
H018 H 0.6030 0.3768 0.8101 0.047 Uiso 1 1 calc R . . . .
C019 C 0.7843(4) 0.3880(5) 0.4114(2) 0.0411(13) Uani 1 1 d . . . . .
H019 H 0.7706 0.3627 0.3822 0.049 Uiso 1 1 calc R . . . .
C01A C 0.7793(5) 0.8935(5) 0.6805(2) 0.0466(15) Uani 1 1 d . . . . .
H01A H 0.8381 0.8923 0.6840 0.056 Uiso 1 1 calc R . . . .
C01B C 0.4880(4) 0.3094(5) 0.65294(18) 0.0327(11) Uani 1 1 d . . . . .
C01C C 0.6092(4) 0.7201(4) 0.50452(18) 0.0307(11) Uani 1 1 d . . . . .
H01C H 0.5621 0.6767 0.5089 0.037 Uiso 1 1 calc R . . . .
C01D C 0.9222(4) 0.6878(5) 0.5047(2) 0.0427(14) Uani 1 1 d . . . . .
H01D H 0.9096 0.6488 0.4782 0.051 Uiso 1 1 calc R . . . .
C01E C 0.7228(5) 0.3699(5) 0.7873(2) 0.0457(15) Uani 1 1 d . . . . .
H01E H 0.7494 0.3724 0.8161 0.055 Uiso 1 1 calc R . . . .
C01F C 0.8351(4) 0.3273(5) 0.4410(2) 0.0398(13) Uani 1 1 d . . . . .
H01F H 0.8549 0.2609 0.4314 0.048 Uiso 1 1 calc R . . . .
C01G C 0.4555(4) 0.6274(4) 0.70021(18) 0.0326(11) Uani 1 1 d . . . . .
H01G H 0.4495 0.6523 0.7301 0.039 Uiso 1 1 calc R . . . .
C01H C 0.8899(4) 0.3295(5) 0.5985(2) 0.0413(13) Uani 1 1 d . . . . .
H01H H 0.8332 0.3133 0.5924 0.050 Uiso 1 1 calc R . . . .
C01I C 0.6422(4) 0.2848(4) 0.60640(19) 0.0328(11) Uani 1 1 d . . . . .
C01J C 0.8564(3) 0.3642(5) 0.4841(2) 0.0348(12) Uani 1 1 d . . . . .
H01J H 0.8904 0.3232 0.5037 0.042 Uiso 1 1 calc R . . . .
C01K C 0.6546(4) 0.2189(5) 0.5290(2) 0.0425(14) Uani 1 1 d . . . . .
H01K H 0.6418 0.2252 0.4978 0.051 Uiso 1 1 calc R . . . .
F01L F 1.1163(5) 1.0377(8) 0.5765(3) 0.135(3) Uani 1 1 d . . . . .
C01M C 1.0082(4) 0.4531(5) 0.5954(2) 0.0408(13) Uani 1 1 d . . . . .
H01M H 1.0308 0.5187 0.5867 0.049 Uiso 1 1 calc R . . . .
C01N C 0.7043(5) 0.1343(5) 0.5449(2) 0.0494(16) Uani 1 1 d . . . . .
H01N H 0.7258 0.0848 0.5243 0.059 Uiso 1 1 calc R . . . .
C01O C 0.7219(4) 0.1239(5) 0.5915(2) 0.0417(14) Uani 1 1 d . . . . .
H01O H 0.7546 0.0668 0.6021 0.050 Uiso 1 1 calc R . . . .
C01P C 0.4851(4) 0.1979(5) 0.6541(2) 0.0403(13) Uani 1 1 d . . . . .
H01P H 0.5345 0.1583 0.6502 0.048 Uiso 1 1 calc R . . . .
C01Q C 0.6041(5) 0.8955(5) 0.6696(2) 0.0412(14) Uani 1 1 d . . . . .
H01Q H 0.5452 0.8967 0.6660 0.049 Uiso 1 1 calc R . . . .
C01R C 0.9579(4) 0.7913(5) 0.5019(3) 0.0502(17) Uani 1 1 d . . . . .
H01R H 0.9685 0.8211 0.4732 0.060 Uiso 1 1 calc R . . . .
C01S C 0.7707(4) 0.3632(6) 0.7476(2) 0.0457(15) Uani 1 1 d . . . . .
H01S H 0.8296 0.3600 0.7498 0.055 Uiso 1 1 calc R . . . .
C01T C 0.4320(4) 0.9838(5) 0.5607(2) 0.0405(13) Uani 1 1 d . . . . .
H01T H 0.4354 1.0511 0.5472 0.049 Uiso 1 1 calc R . . . .
C01U C 0.3349(4) 0.2043(6) 0.6675(2) 0.0449(15) Uani 1 1 d . . . . .
H01U H 0.2838 0.1695 0.6728 0.054 Uiso 1 1 calc R . . . .
C01V C 0.9274(4) 0.7044(5) 0.5874(3) 0.0470(15) Uani 1 1 d . . . . .
H01V H 0.9181 0.6756 0.6164 0.056 Uiso 1 1 calc R . . . .
C01W C 0.4083(5) 0.1463(5) 0.6609(2) 0.0446(15) Uani 1 1 d . . . . .
H01W H 0.4063 0.0720 0.6611 0.054 Uiso 1 1 calc R . . . .
C01X C 0.5043(4) 0.9236(4) 0.5672(2) 0.0374(13) Uani 1 1 d . . . . .
H01X H 0.5567 0.9506 0.5584 0.045 Uiso 1 1 calc R . . . .
C01Y C 0.7309(6) 0.9567(5) 0.7090(2) 0.0525(18) Uani 1 1 d . . . . .
H01Y H 0.7569 0.9990 0.7314 0.063 Uiso 1 1 calc R . . . .
C01Z C 0.9769(4) 0.8475(5) 0.5406(3) 0.0552(19) Uani 1 1 d . . . . .
H01Z H 1.0000 0.9156 0.5380 0.066 Uiso 1 1 calc R . . . .
C020 C 1.0577(4) 0.3799(6) 0.6185(2) 0.0504(16) Uani 1 1 d . . . . .
H020 H 1.1140 0.3965 0.6257 0.061 Uiso 1 1 calc R . . . .
C021 C 0.9626(4) 0.8057(6) 0.5834(3) 0.0546(18) Uani 1 1 d . . . . .
H021 H 0.9765 0.8450 0.6096 0.066 Uiso 1 1 calc R . . . .
C022 C 0.6432(5) 0.9565(5) 0.7038(2) 0.0524(18) Uani 1 1 d . . . . .
H022 H 0.6102 0.9974 0.7234 0.063 Uiso 1 1 calc R . . . .
C023 C 0.9419(5) 0.2567(6) 0.6212(3) 0.0509(16) Uani 1 1 d . . . . .
H023 H 0.9206 0.1903 0.6296 0.061 Uiso 1 1 calc R . . . .
C024 C 1.0255(5) 0.2825(6) 0.6314(3) 0.0529(17) Uani 1 1 d . . . . .
H024 H 1.0601 0.2338 0.6469 0.064 Uiso 1 1 calc R . . . .
B025 B 1.1148(5) 1.0051(6) 0.6201(3) 0.0485(18) Uani 1 1 d . . . . .
Cl1 Cl 0.9218(4) 0.7029(4) 0.73853(18) 0.1600(12) Uani 1 1 d . . . . .
Cl2 Cl 0.9866(4) 0.4972(4) 0.71737(17) 0.1600(12) Uani 1 1 d . . . . .
C7 C 0.9535(14) 0.5806(14) 0.7594(7) 0.1600(12) Uani 1 1 d . . . A 1
H7A H 0.9995 0.5908 0.7816 0.192 Uiso 1 1 calc R . . A 1
H7B H 0.9065 0.5476 0.7752 0.192 Uiso 1 1 calc R . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Os01 P002 2.4146(13) . ?
Os01 P003 2.4309(13) . ?
Os01 N00D 1.789(5) . ?
Os01 C00I 2.143(5) . ?
Os01 C00O 2.121(5) . ?
Os01 C00Q 2.114(5) . ?
P002 C00U 1.828(6) . ?
P002 C00Z 1.832(6) . ?
P002 C011 1.830(6) . ?
P003 C00F 1.819(6) . ?
P003 C01B 1.839(6) . ?
P003 C01I 1.833(6) . ?
P004 C00N 1.802(6) . ?
P004 C00W 1.804(6) . ?
P004 C00Y 1.804(6) . ?
P004 C012 1.785(6) . ?
O005 N00B 1.252(6) . ?
O006 N00D 1.179(6) . ?
F008 B025 1.351(9) . ?
F009 B025 1.398(10) . ?
N00B C01G 1.354(8) . ?
F00C B025 1.380(10) . ?
C00E C00L 1.393(8) . ?
C00E C011 1.395(8) . ?
C00F C00K 1.384(8) . ?
C00F C017 1.390(8) . ?
C00G C00H 1.396(8) . ?
C00G C00U 1.379(8) . ?
C00H C00P 1.374(8) . ?
C00I C00X 1.435(8) . ?
C00I C01G 1.386(8) . ?
C00J C00R 1.388(9) . ?
C00J C019 1.380(10) . ?
C00K C018 1.391(8) . ?
C00L C010 1.369(8) . ?
C00M C00Z 1.382(9) . ?
C00M C01A 1.387(9) . ?
C00N C01H 1.407(8) . ?
C00N C01M 1.389(9) . ?
C00O C00S 1.443(8) . ?
C00O C00V 1.345(8) . ?
C00P C01T 1.389(9) . ?
C00Q C012 1.338(8) . ?
C00R C00Y 1.380(8) . ?
C00S C00X 1.340(9) . ?
C00T C013 1.395(8) . ?
C00T C01B 1.374(8) . ?
C00U C01X 1.406(8) . ?
C00V C012 1.460(8) . ?
C00W C01D 1.392(9) . ?
C00W C01V 1.397(10) . ?
C00Y C01J 1.409(8) . ?
C00Z C01Q 1.394(8) . ?
C010 C014 1.395(8) . ?
C011 C01C 1.405(8) . ?
C013 C01U 1.383(10) . ?
C014 C01C 1.383(7) . ?
C015 C01I 1.391(8) . ?
C015 C01K 1.372(8) . ?
C016 C01I 1.405(8) . ?
C016 C01O 1.384(8) . ?
C017 C01S 1.385(8) . ?
C018 C01E 1.379(10) . ?
C019 C01F 1.391(9) . ?
C01A C01Y 1.383(10) . ?
C01B C01P 1.396(8) . ?
C01D C01R 1.415(9) . ?
C01E C01S 1.391(10) . ?
C01F C01J 1.371(9) . ?
C01H C023 1.384(9) . ?
C01K C01N 1.391(10) . ?
F01L B025 1.332(10) . ?
C01M C020 1.372(9) . ?
C01N C01O 1.382(9) . ?
C01P C01W 1.388(9) . ?
C01Q C022 1.390(9) . ?
C01R C01Z 1.355(11) . ?
C01T C01X 1.376(9) . ?
C01U C01W 1.380(10) . ?
C01V C021 1.389(9) . ?
C01Y C022 1.386(12) . ?
C01Z C021 1.372(11) . ?
C020 C024 1.372(10) . ?
C023 C024 1.382(10) . ?
Cl1 C7 1.717(19) . ?
Cl2 C7 1.693(19) . ?

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
P002 Os01 P003 170.32(5) . . ?
N00D Os01 P002 94.67(15) . . ?
N00D Os01 P003 94.84(15) . . ?
N00D Os01 C00I 110.1(2) . . ?
N00D Os01 C00O 172.6(2) . . ?
N00D Os01 C00Q 97.1(2) . . ?
C00I Os01 P002 88.11(14) . . ?
C00I Os01 P003 90.33(14) . . ?
C00O Os01 P002 85.24(15) . . ?
C00O Os01 P003 85.09(15) . . ?
C00O Os01 C00I 77.3(2) . . ?
C00Q Os01 P002 87.71(13) . . ?
C00Q Os01 P003 89.32(13) . . ?
C00Q Os01 C00I 152.7(2) . . ?
C00Q Os01 C00O 75.5(2) . . ?
C00U P002 Os01 115.97(18) . . ?
C00U P002 C00Z 102.6(3) . . ?
C00U P002 C011 99.6(2) . . ?
C00Z P002 Os01 116.12(17) . . ?
C011 P002 Os01 113.17(17) . . ?
C011 P002 C00Z 107.6(3) . . ?
C00F P003 Os01 113.37(17) . . ?
C00F P003 C01B 103.7(2) . . ?
C00F P003 C01I 106.8(3) . . ?
C01B P003 Os01 116.44(19) . . ?
C01I P003 Os01 114.95(18) . . ?
C01I P003 C01B 100.0(3) . . ?
C00N P004 C00W 109.0(3) . . ?
C00N P004 C00Y 110.7(3) . . ?
C00Y P004 C00W 110.0(3) . . ?
C012 P004 C00N 107.9(3) . . ?
C012 P004 C00W 109.2(3) . . ?
C012 P004 C00Y 110.1(3) . . ?
O005 N00B C01G 116.5(5) . . ?
O006 N00D Os01 172.9(4) . . ?
C00L C00E C011 120.1(5) . . ?
C00K C00F P003 119.4(4) . . ?
C00K C00F C017 119.6(5) . . ?
C017 C00F P003 120.7(4) . . ?
C00U C00G C00H 119.7(5) . . ?
C00P C00H C00G 120.5(5) . . ?
C00X C00I Os01 112.8(4) . . ?
C01G C00I Os01 132.2(4) . . ?
C01G C00I C00X 115.1(5) . . ?
C019 C00J C00R 120.2(6) . . ?
C00F C00K C018 120.0(6) . . ?
C010 C00L C00E 120.7(5) . . ?
C00Z C00M C01A 121.0(6) . . ?
C01H C00N P004 116.9(5) . . ?
C01M C00N P004 122.9(5) . . ?
C01M C00N C01H 120.2(6) . . ?
C00S C00O Os01 115.1(4) . . ?
C00V C00O Os01 117.3(4) . . ?
C00V C00O C00S 127.5(5) . . ?
C00H C00P C01T 120.0(5) . . ?
C012 C00Q Os01 117.2(4) . . ?
C00Y C00R C00J 119.9(6) . . ?
C00X C00S C00O 115.5(5) . . ?
C01B C00T C013 120.1(6) . . ?
C00G C00U P002 122.2(4) . . ?
C00G C00U C01X 119.5(5) . . ?
C01X C00U P002 118.3(4) . . ?
C00O C00V C012 114.3(5) . . ?
C01D C00W P004 121.0(5) . . ?
C01D C00W C01V 119.9(6) . . ?
C01V C00W P004 119.1(5) . . ?
C00S C00X C00I 119.3(5) . . ?
C00R C00Y P004 118.9(5) . . ?
C00R C00Y C01J 120.0(6) . . ?
C01J C00Y P004 121.1(4) . . ?
C00M C00Z P002 122.7(4) . . ?
C00M C00Z C01Q 118.9(6) . . ?
C01Q C00Z P002 118.4(5) . . ?
C00L C010 C014 120.1(5) . . ?
C00E C011 P002 125.4(4) . . ?
C00E C011 C01C 118.6(5) . . ?
C01C C011 P002 115.7(4) . . ?
C00Q C012 P004 125.5(4) . . ?
C00Q C012 C00V 115.6(5) . . ?
C00V C012 P004 118.9(4) . . ?
C01U C013 C00T 120.4(6) . . ?
C01C C014 C010 119.8(5) . . ?
C01K C015 C01I 121.1(6) . . ?
C01O C016 C01I 120.0(6) . . ?
C01S C017 C00F 120.2(6) . . ?
C01E C018 C00K 120.6(6) . . ?
C00J C019 C01F 119.9(6) . . ?
C01Y C01A C00M 120.1(7) . . ?
C00T C01B P003 120.2(4) . . ?
C00T C01B C01P 119.7(6) . . ?
C01P C01B P003 120.1(5) . . ?
C014 C01C C011 120.7(5) . . ?
C00W C01D C01R 118.4(7) . . ?
C018 C01E C01S 119.4(6) . . ?
C01J C01F C019 120.7(6) . . ?
N00B C01G C00I 123.3(5) . . ?
C023 C01H C00N 119.0(6) . . ?
C015 C01I P003 118.3(4) . . ?
C015 C01I C016 118.7(5) . . ?
C016 C01I P003 122.6(4) . . ?
C01F C01J C00Y 119.3(6) . . ?
C015 C01K C01N 119.9(6) . . ?
C020 C01M C00N 119.3(6) . . ?
C01O C01N C01K 120.0(6) . . ?
C01N C01O C016 120.3(6) . . ?
C01W C01P C01B 119.8(6) . . ?
C022 C01Q C00Z 120.1(7) . . ?
C01Z C01R C01D 120.7(7) . . ?
C017 C01S C01E 120.2(6) . . ?
C01X C01T C00P 120.1(5) . . ?
C01W C01U C013 119.5(6) . . ?
C021 C01V C00W 120.1(7) . . ?
C01U C01W C01P 120.5(6) . . ?
C01T C01X C00U 120.1(6) . . ?
C01A C01Y C022 119.4(6) . . ?
C01R C01Z C021 121.2(6) . . ?
C01M C020 C024 121.1(7) . . ?
C01Z C021 C01V 119.7(7) . . ?
C01Y C022 C01Q 120.5(6) . . ?
C024 C023 C01H 120.1(6) . . ?
C020 C024 C023 120.2(6) . . ?
F008 B025 F009 109.2(6) . . ?
F008 B025 F00C 110.7(6) . . ?
F00C B025 F009 108.9(7) . . ?
F01L B025 F008 111.1(8) . . ?
F01L B025 F009 108.0(7) . . ?
F01L B025 F00C 108.9(7) . . ?
Cl2 C7 Cl1 112.7(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.800
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1975099'
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_audit_creation_date             2019-11-25
_chemical_formula_sum            'C64 H54 B Cl5 F4 N O Os P3'
_chemical_formula_weight         1400.250
_refine_ls_R_factor_all          0.037
_cell_length_a                   18.802(4)
_cell_length_b                   17.689(4)
_cell_length_c                   18.332(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.24(3)
_cell_angle_gamma                90.000
_cell_volume                     5980.1(20)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Os ? 1.200
P ? 1.200
Cl ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200
N ? 1.200
F ? 1.200
B ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Os1 Os 0.6397(0) 0.5553(0) 0.7238(0) 1.000 4 e ? d Uani 0.01764(6)
P2 P 0.7006(0) 0.5621(0) 0.6185(0) 1.000 4 e ? d Uani 0.0213(2)
P1 P 0.5845(0) 0.5465(0) 0.8334(0) 1.000 4 e ? d Uani 0.0205(2)
Cl1 Cl 0.647() 0.6945(0) 0.7408(0) 1.000 4 e ? d Uani 0.0268(2)
P3 P 0.8709(0) 0.5178(1) 0.8834(0) 1.000 4 e ? d Uani 0.0233(2)
O1 O 0.5454(1) 0.6062(1) 0.6605(1) 1.000 4 e ? d Uani 0.0256(6)
C3 C 0.7530(2) 0.4418(2) 0.8036(2) 1.000 4 e ? d Uani 0.0217(8)
H3A H 0.7742 0.3962 0.8213 1.000 4 e ? calc Uiso 0.02600
C01 C 0.5551(2) 0.4502(2) 0.8472(2) 1.000 4 e ? d Uani 0.0230(8)
C4 C 0.6872(2) 0.4476(2) 0.7556(2) 1.000 4 e ? d Uani 0.0188(8)
C10 C 0.4851(2) 0.4272(2) 0.8149(3) 1.000 4 e ? d Uani 0.035(1)
H10A H 0.4525 0.4624 0.7897 1.000 4 e ? calc Uiso 0.04200
N1 N 0.4932(2) 0.5659(2) 0.6181(2) 1.000 4 e ? d Uani 0.0315(8)
C12 C 0.8656(2) 0.4509(2) 0.9567(2) 1.000 4 e ? d Uani 0.0272(9)
C2 C 0.7846(2) 0.5134(2) 0.8227(2) 1.000 4 e ? d Uani 0.0209(8)
C14 C 0.7092(2) 0.4673(2) 0.5828(2) 1.000 4 e ? d Uani 0.0239(8)
C7 C 0.5743(2) 0.4713(2) 0.6706(2) 1.000 4 e ? d Uani 0.0249(8)
C6 C 0.5892(2) 0.3939(2) 0.6777(2) 1.000 4 e ? d Uani 0.0281(9)
H6A H 0.5597 0.3563 0.6524 1.000 4 e ? calc Uiso 0.03400
C1 C 0.7414(2) 0.5716(2) 0.7915(2) 1.000 4 e ? d Uani 0.0227(8)
H1B H 0.7580 0.6208 0.8010 1.000 4 e ? calc Uiso 0.02700
C18 C 0.5021(2) 0.6016(2) 0.8367(2) 1.000 4 e ? d Uani 0.0236(8)
C19 C 0.6576(2) 0.4400(2) 0.5231(2) 1.000 4 e ? d Uani 0.0304(9)
H19A H 0.6221 0.4726 0.4984 1.000 4 e ? calc Uiso 0.03600
C20 C 0.7921(2) 0.6036(2) 0.6389(2) 1.000 4 e ? d Uani 0.0272(9)
C21 C 0.6598(2) 0.6170(2) 0.5359(2) 1.000 4 e ? d Uani 0.0237(8)
C22 C 0.7607(2) 0.4166(2) 0.6193(2) 1.000 4 e ? d Uani 0.0297(9)
H22A H 0.7948 0.4331 0.6600 1.000 4 e ? calc Uiso 0.03600
C23 C 0.8888(2) 0.6105(2) 0.9218(2) 1.000 4 e ? d Uani 0.0270(9)
C25 C 0.4750(3) 0.6541(3) 0.7838(2) 1.000 4 e ? d Uani 0.0412(11)
H25A H 0.4988 0.6632 0.7447 1.000 4 e ? calc Uiso 0.04900
C26 C 0.6843(2) 0.6374(2) 0.9281(2) 1.000 4 e ? d Uani 0.0280(9)
H26A H 0.6909 0.6617 0.8849 1.000 4 e ? calc Uiso 0.03400
C27 C 0.6043(2) 0.6687(2) 0.5364(2) 1.000 4 e ? d Uani 0.0314(9)
H27A H 0.5869 0.6769 0.5799 1.000 4 e ? calc Uiso 0.03800
C28 C 0.6648(2) 0.5673(3) 1.0578(2) 1.000 4 e ? d Uani 0.0401(11)
H28A H 0.6580 0.5441 1.1014 1.000 4 e ? calc Uiso 0.04800
C8 C 0.5080(2) 0.4945(2) 0.6230(2) 1.000 4 e ? d Uani 0.0322(9)
H8A H 0.4766 0.4592 0.5964 1.000 4 e ? calc Uiso 0.03900
C30 C 0.6303(2) 0.5392(2) 0.9898(2) 1.000 4 e ? d Uani 0.0337(10)
H30A H 0.6006 0.4969 0.9878 1.000 4 e ? calc Uiso 0.04000
C31 C 0.7191(2) 0.6648(2) 0.9974(2) 1.000 4 e ? d Uani 0.0341(10)
H31A H 0.7490 0.7070 1.0000 1.000 4 e ? calc Uiso 0.04100
C32 C 0.7981(2) 0.6776(3) 0.6646(2) 1.000 4 e ? d Uani 0.0384(10)
H32A H 0.7568 0.7039 0.6704 1.000 4 e ? calc Uiso 0.04600
C33 C 0.9414(2) 0.4910(2) 0.8345(2) 1.000 4 e ? d Uani 0.0308(9)
C34 C 0.6398(2) 0.5741(2) 0.9234(2) 1.000 4 e ? d Uani 0.0246(8)
C5 C 0.6521(2) 0.3810(2) 0.7261(2) 1.000 4 e ? d Uani 0.0275(9)
H5A H 0.6703 0.3328 0.7387 1.000 4 e ? calc Uiso 0.03300
C36 C 0.8125(2) 0.4632(3) 0.9990(2) 1.000 4 e ? d Uani 0.0383(10)
H36A H 0.7830 0.5057 0.9909 1.000 4 e ? calc Uiso 0.04600
C37 C 0.6032(2) 0.3960(2) 0.8835(2) 1.000 4 e ? d Uani 0.0328(9)
H37A H 0.6505 0.4097 0.9047 1.000 4 e ? calc Uiso 0.03900
C38 C 0.3769(2) 0.6831(2) 0.8448(3) 1.000 4 e ? d Uani 0.0390(11)
H38A H 0.3343 0.7092 0.8466 1.000 4 e ? calc Uiso 0.04700
C39 C 0.7625(2) 0.3422(2) 0.5963(3) 1.000 4 e ? d Uani 0.0382(10)
H39A H 0.7978 0.3094 0.6208 1.000 4 e ? calc Uiso 0.04600
C40 C 0.5809(3) 0.3220(3) 0.8882(3) 1.000 4 e ? d Uani 0.0437(12)
H40A H 0.6133 0.2863 0.9128 1.000 4 e ? calc Uiso 0.05200
C41 C 0.5106(3) 0.3004(3) 0.8564(3) 1.000 4 e ? d Uani 0.0445(12)
H41A H 0.4957 0.2507 0.8601 1.000 4 e ? calc Uiso 0.05300
C42 C 0.6003(2) 0.6969(2) 0.4077(2) 1.000 4 e ? d Uani 0.0373(10)
H42A H 0.5794 0.7225 0.3645 1.000 4 e ? calc Uiso 0.04500
C43 C 0.6564(3) 0.6480(3) 0.4071(2) 1.000 4 e ? d Uani 0.0425(11)
H43A H 0.6745 0.6416 0.3638 1.000 4 e ? calc Uiso 0.05100
C44 C 0.4053(2) 0.6330(3) 0.8995(3) 1.000 4 e ? d Uani 0.0486(13)
H44A H 0.3827 0.6263 0.9399 1.000 4 e ? calc Uiso 0.05800
C45 C 1.0473(3) 0.4486(3) 0.7569(3) 1.000 4 e ? d Uani 0.0520(14)
H45A H 1.0829 0.4346 0.7307 1.000 4 e ? calc Uiso 0.06200
C47 C 0.8473(3) 0.3481(3) 1.0647(3) 1.000 4 e ? d Uani 0.0550(15)
H47A H 0.8419 0.3141 1.1020 1.000 4 e ? calc Uiso 0.06600
C48 C 0.9336(2) 0.4243(3) 0.7928(3) 1.000 4 e ? d Uani 0.0386(11)
H48A H 0.8928 0.3941 0.7907 1.000 4 e ? calc Uiso 0.04600
C49 C 0.7111(3) 0.3171(3) 0.5365(3) 1.000 4 e ? d Uani 0.0453(12)
H49A H 0.7123 0.2672 0.5206 1.000 4 e ? calc Uiso 0.05400
C50 C 0.5749(2) 0.7082(3) 0.4721(3) 1.000 4 e ? d Uani 0.0415(11)
H50A H 0.5376 0.7426 0.4726 1.000 4 e ? calc Uiso 0.05000
C52 C 1.0021(2) 0.5357(3) 0.8374(3) 1.000 4 e ? d Uani 0.0404(11)
H52A H 1.0076 0.5797 0.8656 1.000 4 e ? calc Uiso 0.04900
C53 C 0.8858(2) 0.6724(3) 0.8743(3) 1.000 4 e ? d Uani 0.0417(11)
H53A H 0.8765 0.6656 0.8230 1.000 4 e ? calc Uiso 0.05000
C54 C 0.8045(3) 0.4112(3) 1.0529(3) 1.000 4 e ? d Uani 0.0490(13)
H54A H 0.7695 0.4192 1.0817 1.000 4 e ? calc Uiso 0.05900
C55 C 0.9874(2) 0.4037(3) 0.7546(3) 1.000 4 e ? d Uani 0.0474(12)
H55A H 0.9829 0.3591 0.7272 1.000 4 e ? calc Uiso 0.05700
C57 C 0.9045(2) 0.6216(3) 0.9988(3) 1.000 4 e ? d Uani 0.0385(11)
H57A H 0.9063 0.5805 1.0308 1.000 4 e ? calc Uiso 0.04600
C58 C 0.9081(2) 0.3868(3) 0.9668(2) 1.000 4 e ? d Uani 0.0388(11)
H58A H 0.9426 0.3782 0.9378 1.000 4 e ? calc Uiso 0.04700
C59 C 0.8545(2) 0.5670(3) 0.6271(3) 1.000 4 e ? d Uani 0.0432(12)
H59A H 0.8514 0.5185 0.6071 1.000 4 e ? calc Uiso 0.05200
C60 C 0.6582(3) 0.3658(2) 0.5002(3) 1.000 4 e ? d Uani 0.0404(11)
H60A H 0.6232 0.3485 0.4607 1.000 4 e ? calc Uiso 0.04900
C61 C 0.8652(3) 0.7125(3) 0.6815(3) 1.000 4 e ? d Uani 0.0500(13)
H61A H 0.8687 0.7619 0.6992 1.000 4 e ? calc Uiso 0.06000
C62 C 0.9271(3) 0.6744(3) 0.6723(3) 1.000 4 e ? d Uani 0.0534(14)
H62A H 0.9722 0.6977 0.6846 1.000 4 e ? calc Uiso 0.06400
C64 C 0.7095(2) 0.6299(3) 1.0612(2) 1.000 4 e ? d Uani 0.0399(11)
H64A H 0.7331 0.6482 1.1072 1.000 4 e ? calc Uiso 0.04800
C65 C 0.4122(3) 0.6939(3) 0.7878(3) 1.000 4 e ? d Uani 0.0503(13)
H65A H 0.3940 0.7286 0.7507 1.000 4 e ? calc Uiso 0.06000
C66 C 0.6865(2) 0.6078(2) 0.4705(2) 1.000 4 e ? d Uani 0.0353(10)
H66A H 0.7247 0.5746 0.4695 1.000 4 e ? calc Uiso 0.04200
C67 C 0.4633(3) 0.3532(3) 0.8196(3) 1.000 4 e ? d Uani 0.0443(12)
H67A H 0.4163 0.3390 0.7977 1.000 4 e ? calc Uiso 0.05300
C68 C 0.4672(2) 0.5922(3) 0.8956(3) 1.000 4 e ? d Uani 0.0467(12)
H68A H 0.4854 0.5580 0.9331 1.000 4 e ? calc Uiso 0.05600
C69 C 0.8983(3) 0.3350(3) 1.0216(3) 1.000 4 e ? d Uani 0.0548(14)
H69A H 0.9264 0.2913 1.0289 1.000 4 e ? calc Uiso 0.06600
C70 C 0.8970(3) 0.7447(3) 0.9044(3) 1.000 4 e ? d Uani 0.0572(14)
H70A H 0.8942 0.7865 0.8732 1.000 4 e ? calc Uiso 0.06900
C71 C 0.9125(3) 0.7544(3) 0.9807(3) 1.000 4 e ? d Uani 0.0572(14)
H71A H 0.9198 0.8028 1.0006 1.000 4 e ? calc Uiso 0.06900
C73 C 0.9170(3) 0.6933(3) 1.0271(3) 1.000 4 e ? d Uani 0.0506(13)
H73A H 0.9287 0.7004 1.0783 1.000 4 e ? calc Uiso 0.06100
C75 C 0.9216(2) 0.6027(3) 0.6452(3) 1.000 4 e ? d Uani 0.0584(15)
H75A H 0.9631 0.5772 0.6387 1.000 4 e ? calc Uiso 0.07000
C76 C 1.0549(3) 0.5145(3) 0.7980(3) 1.000 4 e ? d Uani 0.0533(14)
H76A H 1.0956 0.5448 0.7994 1.000 4 e ? calc Uiso 0.06400
Cl1B Cl 0.7518(1) 0.5665(1) 0.2557(1) 1.000 4 e ? d Uani 0.0945(6)
Cl2B Cl 0.9363(1) 0.3862(1) 0.5469(1) 1.000 4 e ? d Uani 0.0854(5)
Cl1A Cl 0.6840(1) 0.4537(1) 0.3335(1) 1.000 4 e ? d Uani 0.1103(8)
Cl2A Cl 0.8848(1) 0.5011(1) 0.4350(1) 1.000 4 e ? d Uani 0.1108(7)
F3 F 0.8968(2) 0.2492(2) 0.7287(2) 1.000 4 e ? d Uani 0.0806(11)
B1 B 0.8549(4) 0.2197(4) 0.7749(4) 1.000 4 e ? d Uani 0.0562(16)
F2 F 0.8726(4) 0.1546(3) 0.7991(4) 1.000 4 e ? d Uani 0.163(3)
C1S C 0.7384(4) 0.4698(5) 0.2683(3) 1.000 4 e ? d Uani 0.090(2)
H1SA H 0.7157 0.4475 0.2211 1.000 4 e ? calc Uiso 0.10800
H1SB H 0.7850 0.4454 0.2846 1.000 4 e ? calc Uiso 0.10800
F1 F 0.8088(4) 0.2639(3) 0.7915(5) 1.000 4 e ? d Uani 0.194(3)
C2S C 0.8746(4) 0.4088(5) 0.4644(4) 1.000 4 e ? d Uani 0.097(2)
H2SA H 0.8816 0.3741 0.4254 1.000 4 e ? calc Uiso 0.11700
H2SC H 0.8255 0.4021 0.4725 1.000 4 e ? calc Uiso 0.11700
F4 F 0.7980(4) 0.1826(6) 0.7210(4) 0.534(9) 4 e ? d Uani 0.120(4)
F5 F 0.8989(6) 0.2418(6) 0.8484(4) 0.466(9) 4 e ? d Uani 0.104(4)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Os1 C7 . . 2.050(4) no
Os1 C1 . . 2.087(4) no
Os1 O1 . . 2.121(3) no
Os1 C4 . . 2.136(4) no
Os1 P2 . . 2.4311(11) no
Os1 P1 . . 2.4404(11) no
Os1 Cl1 . . 2.4834(10) no
P2 C14 . . 1.819(4) no
P2 C21 . . 1.837(4) no
P2 C20 . . 1.841(4) no
P1 C01 . . 1.824(4) no
P1 C34 . . 1.837(4) no
P1 C18 . . 1.839(4) no
P3 C2 . . 1.783(4) no
P3 C23 . . 1.790(4) no
P3 C33 . . 1.803(4) no
P3 C12 . . 1.807(4) no
O1 N1 . . 1.334(4) no
C3 C4 . . 1.375(5) no
C3 C2 . . 1.413(5) no
C01 C37 . . 1.395(6) no
C01 C10 . . 1.395(6) no
C4 C5 . . 1.406(5) no
C10 C67 . . 1.381(6) no
N1 C8 . . 1.292(5) no
C12 C58 . . 1.379(6) no
C12 C36 . . 1.396(6) no
C2 C1 . . 1.366(5) no
C14 C22 . . 1.392(6) no
C14 C19 . . 1.399(6) no
C7 C6 . . 1.398(6) no
C7 C8 . . 1.435(5) no
C6 C5 . . 1.353(5) no
C18 C25 . . 1.368(6) no
C18 C68 . . 1.380(6) no
C19 C60 . . 1.379(6) no
C20 C32 . . 1.388(6) no
C20 C59 . . 1.395(6) no
C21 C27 . . 1.388(5) no
C21 C66 . . 1.396(5) no
C22 C39 . . 1.384(6) no
C23 C53 . . 1.393(6) no
C23 C57 . . 1.400(6) no
C25 C65 . . 1.389(6) no
C26 C34 . . 1.390(5) no
C26 C31 . . 1.397(6) no
C27 C50 . . 1.390(6) no
C28 C30 . . 1.381(6) no
C28 C64 . . 1.384(6) no
C30 C34 . . 1.407(6) no
C31 C64 . . 1.366(6) no
C32 C61 . . 1.384(6) no
C33 C52 . . 1.381(6) no
C33 C48 . . 1.397(6) no
C36 C54 . . 1.379(6) no
C37 C40 . . 1.382(6) no
C38 C65 . . 1.356(6) no
C38 C44 . . 1.367(6) no
C39 C49 . . 1.386(6) no
C40 C41 . . 1.391(7) no
C41 C67 . . 1.372(7) no
C42 C43 . . 1.365(6) no
C42 C50 . . 1.371(6) no
C43 C66 . . 1.385(6) no
C44 C68 . . 1.383(6) no
C45 C55 . . 1.372(7) no
C45 C76 . . 1.380(7) no
C47 C54 . . 1.369(8) no
C47 C69 . . 1.377(8) no
C48 C55 . . 1.387(6) no
C49 C60 . . 1.385(6) no
C52 C76 . . 1.387(6) no
C53 C70 . . 1.392(7) no
C57 C73 . . 1.372(6) no
C58 C69 . . 1.398(7) no
C59 C75 . . 1.391(7) no
C61 C62 . . 1.383(7) no
C62 C75 . . 1.358(8) no
C70 C71 . . 1.383(8) no
C71 C73 . . 1.368(8) no
Cl1B C1S . . 1.750(8) no
Cl2B C2S . . 1.764(8) no
Cl1A C1S . . 1.742(7) no
Cl2A C2S . . 1.742(8) no
F3 B1 . . 1.368(7) no
B1 F2 . . 1.255(7) no
B1 F1 . . 1.248(7) no
B1 F5 . . 1.491(10) no
B1 F4 . . 1.461(10) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 Os1 C1 . . . 141.10(15) no
C7 Os1 O1 . . . 71.77(13) no
C1 Os1 O1 . . . 146.95(13) no
C7 Os1 C4 . . . 70.36(14) no
C1 Os1 C4 . . . 71.03(14) no
O1 Os1 C4 . . . 142.02(12) no
C7 Os1 P2 . . . 89.42(11) no
C1 Os1 P2 . . . 86.98(10) no
O1 Os1 P2 . . . 91.00(7) no
C4 Os1 P2 . . . 91.38(9) no
C7 Os1 P1 . . . 91.91(11) no
C1 Os1 P1 . . . 90.37(10) no
O1 Os1 P1 . . . 91.87(7) no
C4 Os1 P1 . . . 86.63(9) no
P2 Os1 P1 . . . 177.09(3) no
C7 Os1 Cl1 . . . 142.36(11) no
C1 Os1 Cl1 . . . 76.49(11) no
O1 Os1 Cl1 . . . 70.60(7) no
C4 Os1 Cl1 . . . 147.16(10) no
P2 Os1 Cl1 . . . 91.60(3) no
P1 Os1 Cl1 . . . 88.93(3) no
C14 P2 C21 . . . 104.04(18) no
C14 P2 C20 . . . 107.22(18) no
C21 P2 C20 . . . 100.39(17) no
C14 P2 Os1 . . . 109.19(12) no
C21 P2 Os1 . . . 119.69(12) no
C20 P2 Os1 . . . 115.11(13) no
C01 P1 C34 . . . 104.92(17) no
C01 P1 C18 . . . 102.20(17) no
C34 P1 C18 . . . 99.33(17) no
C01 P1 Os1 . . . 111.26(12) no
C34 P1 Os1 . . . 117.73(12) no
C18 P1 Os1 . . . 119.29(12) no
C2 P3 C23 . . . 111.37(18) no
C2 P3 C33 . . . 110.17(17) no
C23 P3 C33 . . . 109.67(19) no
C2 P3 C12 . . . 105.06(17) no
C23 P3 C12 . . . 110.00(19) no
C33 P3 C12 . . . 110.5(2) no
N1 O1 Os1 . . . 122.3(2) no
C4 C3 C2 . . . 112.0(3) no
C37 C01 C10 . . . 118.3(4) no
C37 C01 P1 . . . 121.5(3) no
C10 C01 P1 . . . 119.9(3) no
C3 C4 C5 . . . 118.7(3) no
C3 C4 Os1 . . . 121.1(3) no
C5 C4 Os1 . . . 120.2(3) no
C67 C10 C01 . . . 121.1(4) no
C8 N1 O1 . . . 110.9(3) no
C58 C12 C36 . . . 120.7(4) no
C58 C12 P3 . . . 121.7(3) no
C36 C12 P3 . . . 117.4(3) no
C1 C2 C3 . . . 112.6(3) no
C1 C2 P3 . . . 128.5(3) no
C3 C2 P3 . . . 118.8(3) no
C22 C14 C19 . . . 117.8(4) no
C22 C14 P2 . . . 121.5(3) no
C19 C14 P2 . . . 120.2(3) no
C6 C7 C8 . . . 118.1(4) no
C6 C7 Os1 . . . 125.1(3) no
C8 C7 Os1 . . . 116.8(3) no
C5 C6 C7 . . . 111.1(3) no
C2 C1 Os1 . . . 123.1(3) no
C25 C18 C68 . . . 117.8(4) no
C25 C18 P1 . . . 122.5(3) no
C68 C18 P1 . . . 119.7(3) no
C60 C19 C14 . . . 121.4(4) no
C32 C20 C59 . . . 118.4(4) no
C32 C20 P2 . . . 117.2(3) no
C59 C20 P2 . . . 124.4(3) no
C27 C21 C66 . . . 118.6(4) no
C27 C21 P2 . . . 122.4(3) no
C66 C21 P2 . . . 119.0(3) no
C39 C22 C14 . . . 121.4(4) no
C53 C23 C57 . . . 119.7(4) no
C53 C23 P3 . . . 119.6(3) no
C57 C23 P3 . . . 120.7(3) no
C18 C25 C65 . . . 120.7(4) no
C34 C26 C31 . . . 120.4(4) no
C50 C27 C21 . . . 120.0(4) no
C30 C28 C64 . . . 120.3(4) no
N1 C8 C7 . . . 118.2(4) no
C28 C30 C34 . . . 120.3(4) no
C64 C31 C26 . . . 120.3(4) no
C61 C32 C20 . . . 120.4(5) no
C52 C33 C48 . . . 120.1(4) no
C52 C33 P3 . . . 120.8(3) no
C48 C33 P3 . . . 119.1(3) no
C26 C34 C30 . . . 118.5(4) no
C26 C34 P1 . . . 119.9(3) no
C30 C34 P1 . . . 121.0(3) no
C6 C5 C4 . . . 113.3(3) no
C54 C36 C12 . . . 119.0(5) no
C40 C37 C01 . . . 120.3(4) no
C65 C38 C44 . . . 118.6(4) no
C22 C39 C49 . . . 119.5(4) no
C37 C40 C41 . . . 120.6(4) no
C67 C41 C40 . . . 119.5(4) no
C43 C42 C50 . . . 119.9(4) no
C42 C43 C66 . . . 120.6(4) no
C38 C44 C68 . . . 120.8(4) no
C55 C45 C76 . . . 120.2(4) no
C54 C47 C69 . . . 120.1(5) no
C55 C48 C33 . . . 119.3(4) no
C60 C49 C39 . . . 120.3(4) no
C42 C50 C27 . . . 120.6(4) no
C33 C52 C76 . . . 119.7(5) no
C70 C53 C23 . . . 119.3(5) no
C47 C54 C36 . . . 120.9(5) no
C45 C55 C48 . . . 120.4(5) no
C73 C57 C23 . . . 119.8(5) no
C12 C58 C69 . . . 118.9(5) no
C20 C59 C75 . . . 120.1(5) no
C19 C60 C49 . . . 119.6(4) no
C32 C61 C62 . . . 120.5(5) no
C75 C62 C61 . . . 119.5(4) no
C31 C64 C28 . . . 120.2(4) no
C38 C65 C25 . . . 121.1(4) no
C43 C66 C21 . . . 120.2(4) no
C41 C67 C10 . . . 120.3(4) no
C18 C68 C44 . . . 120.9(4) no
C47 C69 C58 . . . 120.3(5) no
C71 C70 C53 . . . 120.1(5) no
C73 C71 C70 . . . 120.4(5) no
C71 C73 C57 . . . 120.7(5) no
C62 C75 C59 . . . 120.9(5) no
C45 C76 C52 . . . 120.3(5) no
F2 B1 F1 . . . 129.6(7) no
F2 B1 F3 . . . 115.1(5) no
F1 B1 F3 . . . 115.0(6) no
F2 B1 F5 . . . 81.8(6) no
F1 B1 F5 . . . 84.5(7) no
F3 B1 F5 . . . 100.0(6) no
F2 B1 F4 . . . 86.4(7) no
F1 B1 F4 . . . 89.7(7) no
F3 B1 F4 . . . 100.8(6) no
F5 B1 F4 . . . 158.9(7) no
Cl1A C1S Cl1B . . . 111.7(4) no
Cl2A C2S Cl2B . . . 112.6(4) no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_syh-20190531-1
_database_code_depnum_ccdc_archive 'CCDC 1975097'
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H49 N3 O5 Os P3, B F4'
_chemical_formula_sum            'C62 H49 B F4 N3 O5 Os P3'
_chemical_formula_weight         1285.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H42 B42 N42 O42 F42 P42 Cl42 Os42 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.49300(10)
_cell_length_b                   16.0538(2)
_cell_length_c                   35.2150(4)
_cell_angle_alpha                90.7730(10)
_cell_angle_beta                 90.8640(10)
_cell_angle_gamma                92.3780(10)
_cell_volume                     5925.68(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27834
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.5510
_cell_measurement_theta_min      2.5060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            59670
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -76.00   0.50    0.80    --  -88.50-140.00 -71.00   68
  2  ω   -126.00 -68.00   0.50    0.80    --  -88.50-130.00 101.00  116
  3  ω    -75.00 -48.00   0.50    0.80    --  -88.50 140.00 -12.00   54
  4  ω    -92.00 -55.00   0.50    0.80    --  -88.50 130.00 174.00   74
  5  ω     36.00  66.00   0.50    0.80    --   90.79-130.00 101.00   60
  6  ω     89.00 128.00   0.50    0.80    --   90.79-140.00 -71.00   78
  7  ω     90.00 144.00   0.50    0.80    --   90.79 130.00 174.00  108
  8  ω     73.00 117.00   0.50    0.80    --   90.79-130.00 101.00   88
  9  ω    -16.00  56.00   0.50    0.30    --    0.00  57.00   0.00  144
 10  ω    -30.00   4.00   0.50    0.30    --    0.00 -57.00-180.00   68
 11  ω     25.00  69.00   0.50    0.30    --    0.00  57.00-150.00   88
 12  ω    -71.00 -33.00   0.50    0.30    --    0.00 -57.00-180.00   76
 13  ω    -69.00   9.00   0.50    0.30    --    0.00 -37.00 -30.00  156
 14  ω    -15.00  61.00   0.50    0.30    --    0.00  57.00 120.00  152
 15  ω    -90.00 -19.00   0.50    0.80    --  -88.50 125.00 -30.00  142
 16  ω   -115.00 -84.00   0.50    0.80    --  -88.50 -99.00-120.00   62
 17  ω   -161.00 -80.00   0.50    0.80    --  -88.50 -37.00 150.00  162
 18  ω   -102.00 -36.00   0.50    0.80    --  -88.50  19.00-180.00  132
 19  ω     84.00 110.00   0.50    0.80    --   90.79-125.00 -30.00   52
 20  ω     96.00 154.00   0.50    0.80    --   90.79 125.00 -60.00  116
 21  ω     18.00 106.00   0.50    0.80    --   90.79 -57.00-120.00  176
 22  ω     34.00  74.00   0.50    0.80    --   90.79-125.00-180.00   80
 23  ω     21.00 106.00   0.50    0.80    --   90.79 -37.00-120.00  170
 24  ω     33.00  64.00   0.50    0.80    --   90.79-125.00  60.00   62
 25  ω     82.00 128.00   0.50    0.80    --   90.79  37.00   0.00   92
 26  ω    119.00 163.00   0.50    0.80    --   90.79 125.00 -90.00   88
 27  ω     85.00 117.00   0.50    0.80    --   90.79-125.00-180.00   64
 28  ω     73.00  98.00   0.50    0.80    --   90.79-125.00  60.00   50
 29  ω     19.00  92.00   0.50    0.80    --   90.79 -57.00  60.00  146
 30  ω     85.00 148.00   0.50    0.80    --   90.79 140.00 -12.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207290000
_diffrn_orient_matrix_UB_12      -0.0646763000
_diffrn_orient_matrix_UB_13      -0.0324544000
_diffrn_orient_matrix_UB_21      -0.0271751000
_diffrn_orient_matrix_UB_22      -0.0686171000
_diffrn_orient_matrix_UB_23      0.0293068000
_diffrn_orient_matrix_UB_31      -0.1429326000
_diffrn_orient_matrix_UB_32      0.0183072000
_diffrn_orient_matrix_UB_33      -0.0015692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17598
_reflns_number_total             19997
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.268
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         19997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0453P)²+38.5206P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C011(H011), C012(H012), C016(H016), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01G(H01G), C01H(H01H), C01J(H01J),
 C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C01Y(H01Y),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C028(H028), C02A(H02A), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02N(H02N),
 C02O(H02O), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C033(H033), C035(H035), C036(H036), C037(H037), C039(H039),
 C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R),
 C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X),
 C03Y(H03Y), C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043),
 C044(H044), C045(H045), C046(H046), C047(H047), C048(H048), C049(H049),
 C04A(H04A), C04C(H04C), C04D(H04D), C04E(H04E), C04F(H04F), C04G(H04G),
 C04H(H04H), C04J(H04J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Os01 Os 0.21185(2) 1.36571(2) 0.33966(2) 0.01882(8) Uani 1 1 d . . . . .
Os02 Os 0.23515(2) 0.87429(2) 0.16067(2) 0.01835(8) Uani 1 1 d . . . . .
P03 P 0.22618(14) 1.45042(9) 0.39736(4) 0.0186(3) Uani 1 1 d . . . . .
P04 P 0.23899(14) 0.95680(9) 0.10317(4) 0.0196(3) Uani 1 1 d . . . . .
P005 P 0.51328(15) 1.18286(10) 0.39041(5) 0.0224(3) Uani 1 1 d . . . . .
P006 P 0.23696(14) 0.78205(9) 0.21516(4) 0.0192(3) Uani 1 1 d . . . . .
P07 P 0.19876(14) 1.27159(9) 0.28503(4) 0.0197(3) Uani 1 1 d . . . . .
P008 P 0.53072(15) 0.69320(10) 0.10607(5) 0.0228(3) Uani 1 1 d . . . . .
O00D O 0.0788(4) 1.0283(3) 0.20919(13) 0.0276(10) Uani 1 1 d . . . . .
O00E O 0.0463(4) 1.5170(3) 0.29196(13) 0.0311(10) Uani 1 1 d . . . . .
F00F F 0.7269(5) 0.9568(3) 0.42848(13) 0.0532(12) Uani 1 1 d . . . . .
O00G O 0.3420(5) 1.0186(3) 0.20514(13) 0.0329(11) Uani 1 1 d . . . . .
O00H O 0.3106(5) 1.5086(3) 0.29542(13) 0.0346(11) Uani 1 1 d . . . . .
O00I O -0.1612(5) 1.5175(3) 0.28476(17) 0.0450(13) Uani 1 1 d . . . . .
O00J O -0.1268(4) 1.0454(3) 0.20771(15) 0.0366(12) Uani 1 1 d . . . . .
F00K F 0.6071(5) 0.3461(3) 0.06635(16) 0.0641(14) Uani 1 1 d . . . . .
N00L N 0.2962(5) 0.9621(3) 0.18783(14) 0.0230(11) Uani 1 1 d . . . . .
O00M O -0.2535(5) 0.8828(3) 0.19558(17) 0.0457(14) Uani 1 1 d . . . . .
F00N F 0.7826(5) 0.8242(3) 0.43673(15) 0.0689(16) Uani 1 1 d . . . . .
N00O N -0.0621(5) 1.4878(3) 0.29831(16) 0.0288(12) Uani 1 1 d . . . . .
C00P C 0.3990(6) 0.7509(4) 0.12255(17) 0.0207(12) Uani 1 1 d . . . . .
F00Q F 0.7397(7) 0.4559(3) 0.07170(17) 0.084(2) Uani 1 1 d . . . . .
N00R N -0.0310(5) 1.0056(3) 0.19917(16) 0.0266(12) Uani 1 1 d . . . . .
O00S O -0.2724(5) 1.4311(4) 0.35201(18) 0.0518(15) Uani 1 1 d . . . . .
O00T O -0.2385(5) 0.9419(3) 0.14100(16) 0.0450(13) Uani 1 1 d . . . . .
N00U N -0.2189(5) 1.3999(4) 0.32539(18) 0.0329(13) Uani 1 1 d . . . . .
C00V C 0.0294(6) 0.8782(4) 0.16191(17) 0.0212(13) Uani 1 1 d . . . . .
C00W C 0.1777(5) 0.7690(4) 0.12843(17) 0.0194(12) Uani 1 1 d . . . . .
C00X C 0.3601(6) 0.8134(4) 0.25037(17) 0.0208(12) Uani 1 1 d . . . . .
O00Y O -0.2699(5) 1.3521(4) 0.30223(18) 0.0514(15) Uani 1 1 d . . . . .
C00Z C 0.4079(6) 0.8235(4) 0.14440(16) 0.0202(12) Uani 1 1 d . . . . .
H00Z H 0.4864 0.8485 0.1515 0.024 Uiso 1 1 calc R . . . .
C010 C 0.3813(6) 1.2427(4) 0.37576(17) 0.0207(12) Uani 1 1 d . . . . .
C011 C 0.0276(6) 1.2489(4) 0.37882(17) 0.0215(13) Uani 1 1 d . . . . .
H011 H -0.0036 1.2046 0.3932 0.026 Uiso 1 1 calc R . . . .
C012 C -0.0210(6) 1.2252(4) 0.23976(18) 0.0248(13) Uani 1 1 d . . . . .
H012 H -0.0151 1.1709 0.2482 0.030 Uiso 1 1 calc R . . . .
N013 N 0.2695(5) 1.4522(3) 0.31224(15) 0.0253(12) Uani 1 1 d . . . . .
N014 N -0.1919(5) 0.9197(4) 0.17104(18) 0.0339(14) Uani 1 1 d . . . . .
F015 F 0.7866(6) 0.8784(5) 0.37827(15) 0.087(2) Uani 1 1 d . . . . .
C016 C 0.3870(6) 1.3128(4) 0.35412(18) 0.0243(13) Uani 1 1 d . . . . .
H016 H 0.4645 1.3362 0.3461 0.029 Uiso 1 1 calc R . . . .
C018 C 0.3447(6) 1.1146(4) 0.08610(18) 0.0263(14) Uani 1 1 d . . . . .
H018 H 0.2689 1.1221 0.0728 0.032 Uiso 1 1 calc R . . . .
C019 C 0.3487(6) 1.5331(4) 0.39410(17) 0.0213(13) Uani 1 1 d . . . . .
C01A C 0.4728(6) 0.8570(4) 0.24038(18) 0.0252(14) Uani 1 1 d . . . . .
H01A H 0.4851 0.8728 0.2153 0.030 Uiso 1 1 calc R . . . .
C01B C 0.0452(6) 0.7526(4) 0.12414(17) 0.0226(13) Uani 1 1 d . . . . .
H01B H 0.0120 0.7062 0.1107 0.027 Uiso 1 1 calc R . . . .
C01C C 0.4385(6) 1.3357(4) 0.25831(18) 0.0248(13) Uani 1 1 d . . . . .
H01C H 0.4486 1.3663 0.2809 0.030 Uiso 1 1 calc R . . . .
C01D C 0.1839(6) 1.3361(4) 0.45570(17) 0.0242(13) Uani 1 1 d . . . . .
H01D H 0.1076 1.3221 0.4429 0.029 Uiso 1 1 calc R . . . .
C01E C 0.0855(5) 1.5082(4) 0.40744(17) 0.0201(12) Uani 1 1 d . . . . .
C01G C 0.2697(6) 0.7211(4) 0.11350(17) 0.0212(13) Uani 1 1 d . . . . .
H01G H 0.2509 0.6735 0.0988 0.025 Uiso 1 1 calc R . . . .
C01H C 0.2529(6) 1.2143(4) 0.38597(17) 0.0214(13) Uani 1 1 d . . . . .
H01H H 0.2366 1.1666 0.4001 0.026 Uiso 1 1 calc R . . . .
C01I C 0.4533(6) 1.1001(4) 0.41977(18) 0.0253(14) Uani 1 1 d . . . . .
C01J C 0.3345(6) 1.6113(4) 0.41253(18) 0.0247(13) Uani 1 1 d . . . . .
H01J H 0.2608 1.6208 0.4260 0.030 Uiso 1 1 calc R . . . .
C01K C 0.1580(6) 1.2632(4) 0.37311(18) 0.0218(13) Uani 1 1 d . . . . .
C01L C 0.0649(6) 1.2878(4) 0.25334(17) 0.0224(13) Uani 1 1 d . . . . .
C01M C 0.0973(6) 1.0154(4) 0.09370(18) 0.0245(13) Uani 1 1 d . . . . .
C01N C 0.2673(6) 0.9022(4) 0.05890(18) 0.0249(14) Uani 1 1 d . . . . .
C01O C 0.3296(6) 1.2839(4) 0.25188(17) 0.0237(13) Uani 1 1 d . . . . .
F01P F 0.6000(5) 0.8562(4) 0.4050(3) 0.109(3) Uani 1 1 d . . . . .
C01Q C 0.5738(6) 1.0920(4) 0.12447(19) 0.0259(14) Uani 1 1 d . . . . .
H01Q H 0.6509 1.0839 0.1370 0.031 Uiso 1 1 calc R . . . .
C01R C -0.0525(5) 0.9324(4) 0.17689(18) 0.0221(13) Uani 1 1 d . . . . .
C01S C -0.0514(6) 1.3035(4) 0.36215(18) 0.0230(13) Uani 1 1 d . . . . .
H01S H -0.1392 1.2987 0.3652 0.028 Uiso 1 1 calc R . . . .
C01T C 0.0369(6) 0.7086(4) 0.25854(18) 0.0242(13) Uani 1 1 d . . . . .
H01T H 0.0666 0.6567 0.2520 0.029 Uiso 1 1 calc R . . . .
C01U C 0.0552(6) 1.3688(4) 0.23928(18) 0.0257(14) Uani 1 1 d . . . . .
H01U H 0.1130 1.4109 0.2475 0.031 Uiso 1 1 calc R . . . .
C01V C -0.0791(6) 1.4173(4) 0.32197(19) 0.0238(13) Uani 1 1 d . . . . .
C01W C 0.0243(6) 1.5071(4) 0.44234(18) 0.0249(13) Uani 1 1 d . . . . .
H01W H 0.0530 1.4730 0.4615 0.030 Uiso 1 1 calc R . . . .
C01X C 0.2667(6) 0.6724(4) 0.20604(18) 0.0248(14) Uani 1 1 d . . . . .
C01Y C 0.0508(6) 0.8585(4) 0.25512(17) 0.0241(13) Uani 1 1 d . . . . .
H01Y H 0.0906 0.9071 0.2462 0.029 Uiso 1 1 calc R . . . .
C01Z C 0.3633(5) 1.0388(4) 0.10557(17) 0.0206(12) Uani 1 1 d . . . . .
F020 F 0.8072(7) 0.3279(5) 0.0662(3) 0.139(4) Uani 1 1 d . . . . .
C021 C 0.4404(6) 1.1775(4) 0.08701(19) 0.0258(14) Uani 1 1 d . . . . .
H021 H 0.4271 1.2274 0.0747 0.031 Uiso 1 1 calc R . . . .
C022 C 0.4776(6) 1.0289(4) 0.12433(18) 0.0241(13) Uani 1 1 d . . . . .
H022 H 0.4912 0.9796 0.1371 0.029 Uiso 1 1 calc R . . . .
C023 C -0.0307(6) 0.8081(4) 0.14062(18) 0.0237(13) Uani 1 1 d . . . . .
H023 H -0.1191 0.8017 0.1385 0.028 Uiso 1 1 calc R . . . .
C024 C 0.4170(6) 1.0223(4) 0.4047(2) 0.0310(15) Uani 1 1 d . . . . .
H024 H 0.4297 1.0107 0.3791 0.037 Uiso 1 1 calc R . . . .
C025 C 0.5551(6) 1.1668(4) 0.10603(19) 0.0274(14) Uani 1 1 d . . . . .
H025 H 0.6186 1.2089 0.1065 0.033 Uiso 1 1 calc R . . . .
C026 C 0.4299(7) 0.5316(4) 0.0953(2) 0.0325(15) Uani 1 1 d . . . . .
H026 H 0.4459 0.5244 0.1211 0.039 Uiso 1 1 calc R . . . .
C027 C 0.2650(6) 1.3988(4) 0.44183(18) 0.0242(13) Uani 1 1 d . . . . .
C028 C 0.3023(7) 1.1153(4) 0.29024(19) 0.0302(15) Uani 1 1 d . . . . .
H028 H 0.3734 1.1400 0.2788 0.036 Uiso 1 1 calc R . . . .
C029 C 0.0059(6) 1.3691(4) 0.33950(17) 0.0224(13) Uani 1 1 d . . . . .
C02A C 0.0631(6) 1.0726(4) 0.12183(18) 0.0245(13) Uani 1 1 d . . . . .
H02A H 0.1090 1.0763 0.1446 0.029 Uiso 1 1 calc R . . . .
C02B C 0.4648(6) 0.6068(4) 0.07806(18) 0.0255(14) Uani 1 1 d . . . . .
C02C C 0.1958(6) 1.1607(4) 0.29611(18) 0.0252(14) Uani 1 1 d . . . . .
C02D C 0.4294(6) 1.6739(4) 0.4106(2) 0.0282(14) Uani 1 1 d . . . . .
H02D H 0.4189 1.7250 0.4227 0.034 Uiso 1 1 calc R . . . .
C02E C 0.2162(6) 1.2944(4) 0.48860(18) 0.0280(14) Uani 1 1 d . . . . .
H02E H 0.1618 1.2523 0.4977 0.034 Uiso 1 1 calc R . . . .
C02F C 0.4400(6) 0.6180(4) 0.03963(19) 0.0304(15) Uani 1 1 d . . . . .
H02F H 0.4638 0.6680 0.0281 0.036 Uiso 1 1 calc R . . . .
C02G C 0.1840(6) 0.8376(4) 0.04564(18) 0.0266(14) Uani 1 1 d . . . . .
H02G H 0.1109 0.8238 0.0592 0.032 Uiso 1 1 calc R . . . .
C02H C 0.3733(6) 0.9235(4) 0.03700(18) 0.0263(14) Uani 1 1 d . . . . .
H02H H 0.4283 0.9677 0.0446 0.032 Uiso 1 1 calc R . . . .
C02I C 0.2092(7) 0.7940(4) 0.01264(18) 0.0281(14) Uani 1 1 d . . . . .
H02I H 0.1529 0.7511 0.0043 0.034 Uiso 1 1 calc R . . . .
C02J C 0.1761(7) 0.6206(4) 0.18722(19) 0.0280(14) Uani 1 1 d . . . . .
H02J H 0.0997 0.6422 0.1790 0.034 Uiso 1 1 calc R . . . .
C02K C -0.1093(6) 0.7916(4) 0.29346(19) 0.0298(15) Uani 1 1 d . . . . .
H02K H -0.1784 0.7949 0.3095 0.036 Uiso 1 1 calc R . . . .
C02L C 0.4607(6) 1.5214(4) 0.37472(19) 0.0262(14) Uani 1 1 d . . . . .
H02L H 0.4727 1.4706 0.3625 0.031 Uiso 1 1 calc R . . . .
C02M C 0.5991(6) 1.1412(4) 0.35089(18) 0.0236(13) Uani 1 1 d . . . . .
C02N C 0.3808(6) 0.6392(4) 0.21837(19) 0.0292(15) Uani 1 1 d . . . . .
H02N H 0.4418 0.6729 0.2313 0.035 Uiso 1 1 calc R . . . .
C02O C 0.5313(6) 1.3410(5) 0.2306(2) 0.0319(15) Uani 1 1 d . . . . .
H02O H 0.6036 1.3755 0.2349 0.038 Uiso 1 1 calc R . . . .
C02P C 0.0932(6) 0.7808(4) 0.24376(18) 0.0252(14) Uani 1 1 d . . . . .
C02Q C -0.1211(7) 1.6096(4) 0.4203(2) 0.0319(15) Uani 1 1 d . . . . .
H02Q H -0.1884 1.6442 0.4247 0.038 Uiso 1 1 calc R . . . .
C02R C 0.0923(7) 1.0403(4) 0.3249(2) 0.0364(17) Uani 1 1 d . . . . .
H02R H 0.0217 1.0151 0.3364 0.044 Uiso 1 1 calc R . . . .
C02S C 0.5562(6) 1.5850(4) 0.3732(2) 0.0293(15) Uani 1 1 d . . . . .
H02S H 0.6311 1.5762 0.3602 0.035 Uiso 1 1 calc R . . . .
C02T C 0.3297(6) 1.3154(4) 0.50780(19) 0.0288(14) Uani 1 1 d . . . . .
H02T H 0.3521 1.2863 0.5294 0.035 Uiso 1 1 calc R . . . .
C02U C 0.5494(7) 0.8531(5) 0.3053(2) 0.0347(16) Uani 1 1 d . . . . .
H02U H 0.6121 0.8664 0.3236 0.042 Uiso 1 1 calc R . . . .
C02V C -0.0509(6) 0.8631(4) 0.27968(19) 0.0296(15) Uani 1 1 d . . . . .
H02V H -0.0799 0.9149 0.2869 0.035 Uiso 1 1 calc R . . . .
C02W C 0.0884(6) 1.1229(4) 0.31317(19) 0.0281(14) Uani 1 1 d . . . . .
H02W H 0.0153 1.1527 0.3166 0.034 Uiso 1 1 calc R . . . .
C02X C 0.3788(6) 1.4214(4) 0.46201(19) 0.0278(14) Uani 1 1 d . . . . .
H02X H 0.4327 1.4642 0.4533 0.033 Uiso 1 1 calc R . . . .
C02Y C -0.0642(6) 0.7148(4) 0.28324(18) 0.0274(14) Uani 1 1 d . . . . .
H02Y H -0.1023 0.6665 0.2931 0.033 Uiso 1 1 calc R . . . .
C02Z C -0.0392(6) 1.3863(4) 0.21332(19) 0.0296(15) Uani 1 1 d . . . . .
H02Z H -0.0449 1.4402 0.2043 0.036 Uiso 1 1 calc R . . . .
C030 C 0.3176(6) 1.2375(5) 0.2177(2) 0.0341(16) Uani 1 1 d . . . . .
H030 H 0.2458 1.2026 0.2134 0.041 Uiso 1 1 calc R . . . .
C031 C 0.0414(6) 1.5617(4) 0.37937(18) 0.0239(13) Uani 1 1 d . . . . .
H031 H 0.0822 1.5645 0.3561 0.029 Uiso 1 1 calc R . . . .
C032 C 0.6282(6) 1.2435(4) 0.41887(18) 0.0271(14) Uani 1 1 d . . . . .
C033 C 0.6694(6) 1.0703(4) 0.35608(19) 0.0297(15) Uani 1 1 d . . . . .
H033 H 0.6690 1.0432 0.3792 0.036 Uiso 1 1 calc R . . . .
C034 C 0.6362(6) 0.7536(4) 0.07667(18) 0.0262(14) Uani 1 1 d . . . . .
C035 C 0.5664(6) 0.8765(4) 0.26786(19) 0.0294(15) Uani 1 1 d . . . . .
H035 H 0.6410 0.9056 0.2611 0.035 Uiso 1 1 calc R . . . .
C036 C 0.5990(6) 1.1804(4) 0.31648(19) 0.0296(15) Uani 1 1 d . . . . .
H036 H 0.5497 1.2265 0.3129 0.036 Uiso 1 1 calc R . . . .
C037 C 0.6723(7) 1.1513(4) 0.2870(2) 0.0343(16) Uani 1 1 d . . . . .
H037 H 0.6747 1.1793 0.2641 0.041 Uiso 1 1 calc R . . . .
C038 C 0.6273(6) 0.6554(4) 0.14406(19) 0.0273(14) Uani 1 1 d . . . . .
C039 C -0.0387(6) 1.1237(5) 0.1159(2) 0.0335(16) Uani 1 1 d . . . . .
H039 H -0.0617 1.1610 0.1348 0.040 Uiso 1 1 calc R . . . .
C03A C 0.0287(6) 1.0116(4) 0.05979(19) 0.0291(15) Uani 1 1 d . . . . .
H03A H 0.0506 0.9744 0.0407 0.035 Uiso 1 1 calc R . . . .
C03B C 0.4031(7) 0.5555(4) 0.2113(2) 0.0332(16) Uani 1 1 d . . . . .
H03B H 0.4796 0.5335 0.2191 0.040 Uiso 1 1 calc R . . . .
C03C C -0.0803(6) 1.5570(4) 0.44884(19) 0.0290(15) Uani 1 1 d . . . . .
H03C H -0.1219 1.5550 0.4720 0.035 Uiso 1 1 calc R . . . .
C03D C 0.7415(7) 1.0811(5) 0.2917(2) 0.0354(16) Uani 1 1 d . . . . .
H03D H 0.7890 1.0609 0.2718 0.043 Uiso 1 1 calc R . . . .
C03E C 0.5387(6) 1.6606(4) 0.3909(2) 0.0298(15) Uani 1 1 d . . . . .
H03E H 0.6016 1.7029 0.3895 0.036 Uiso 1 1 calc R . . . .
C03F C 0.3166(7) 0.8133(5) -0.00802(19) 0.0322(16) Uani 1 1 d . . . . .
H03F H 0.3346 0.7826 -0.0297 0.039 Uiso 1 1 calc R . . . .
C03G C -0.1257(6) 1.3243(4) 0.20059(19) 0.0291(15) Uani 1 1 d . . . . .
H03G H -0.1902 1.3366 0.1834 0.035 Uiso 1 1 calc R . . . .
C03H C -0.1061(6) 1.1190(4) 0.0817(2) 0.0305(15) Uani 1 1 d . . . . .
H03H H -0.1737 1.1535 0.0774 0.037 Uiso 1 1 calc R . . . .
C03I C 0.3792(7) 0.5534(5) 0.0187(2) 0.0360(16) Uani 1 1 d . . . . .
H03I H 0.3606 0.5604 -0.0069 0.043 Uiso 1 1 calc R . . . .
C03J C -0.0617(6) 1.6101(4) 0.38588(19) 0.0282(14) Uani 1 1 d . . . . .
H03J H -0.0916 1.6436 0.3666 0.034 Uiso 1 1 calc R . . . .
C03K C 0.1986(8) 0.5361(4) 0.1804(2) 0.0359(17) Uani 1 1 d . . . . .
H03K H 0.1380 0.5016 0.1678 0.043 Uiso 1 1 calc R . . . .
C03L C 0.3721(7) 0.4688(4) 0.0740(2) 0.0393(18) Uani 1 1 d . . . . .
H03L H 0.3499 0.4183 0.0853 0.047 Uiso 1 1 calc R . . . .
C03M C 0.3464(7) 0.4791(5) 0.0358(2) 0.0387(18) Uani 1 1 d . . . . .
H03M H 0.3069 0.4358 0.0216 0.046 Uiso 1 1 calc R . . . .
C03N C 0.6284(7) 0.8389(5) 0.0725(2) 0.0360(16) Uani 1 1 d . . . . .
H03N H 0.5651 0.8671 0.0849 0.043 Uiso 1 1 calc R . . . .
C03O C 0.4101(6) 1.3797(4) 0.49491(19) 0.0309(15) Uani 1 1 d . . . . .
H03O H 0.4847 1.3948 0.5083 0.037 Uiso 1 1 calc R . . . .
C03P C 0.3042(7) 1.0314(4) 0.3016(2) 0.0363(17) Uani 1 1 d . . . . .
H03P H 0.3752 1.0001 0.2971 0.044 Uiso 1 1 calc R . . . .
C03Q C 0.3443(6) 0.7893(4) 0.28805(19) 0.0301(15) Uani 1 1 d . . . . .
H03Q H 0.2708 0.7594 0.2951 0.036 Uiso 1 1 calc R . . . .
C03R C 0.7263(7) 1.2004(5) 0.4362(2) 0.0384(17) Uani 1 1 d . . . . .
H03R H 0.7311 1.1430 0.4331 0.046 Uiso 1 1 calc R . . . .
C03S C 0.6243(6) 1.3290(5) 0.4230(2) 0.0337(16) Uani 1 1 d . . . . .
H03S H 0.5605 1.3575 0.4108 0.040 Uiso 1 1 calc R . . . .
C03T C 0.6440(6) 0.7012(4) 0.17756(19) 0.0288(14) Uani 1 1 d . . . . .
H03T H 0.5990 0.7492 0.1814 0.035 Uiso 1 1 calc R . . . .
C03U C 0.3969(7) 0.8790(5) 0.00394(19) 0.0328(16) Uani 1 1 d . . . . .
H03U H 0.4680 0.8936 -0.0103 0.039 Uiso 1 1 calc R . . . .
C03V C -0.1154(6) 1.2442(4) 0.21356(19) 0.0304(15) Uani 1 1 d . . . . .
H03V H -0.1725 1.2023 0.2047 0.037 Uiso 1 1 calc R . . . .
C03W C -0.0724(6) 1.0630(4) 0.0542(2) 0.0309(15) Uani 1 1 d . . . . .
H03W H -0.1183 1.0595 0.0314 0.037 Uiso 1 1 calc R . . . .
C03X C 0.6940(8) 0.5833(5) 0.1387(2) 0.043(2) Uani 1 1 d . . . . .
H03X H 0.6840 0.5527 0.1161 0.052 Uiso 1 1 calc R . . . .
C03Y C 0.4393(6) 0.8102(5) 0.3151(2) 0.0330(16) Uani 1 1 d . . . . .
H03Y H 0.4277 0.7948 0.3402 0.040 Uiso 1 1 calc R . . . .
C03Z C 0.7400(7) 1.0409(4) 0.3261(2) 0.0350(16) Uani 1 1 d . . . . .
H03Z H 0.7869 0.9935 0.3292 0.042 Uiso 1 1 calc R . . . .
C040 C 0.3621(7) 0.9621(5) 0.4277(2) 0.0378(17) Uani 1 1 d . . . . .
H040 H 0.3385 0.9098 0.4176 0.045 Uiso 1 1 calc R . . . .
C041 C 0.4323(6) 1.1172(5) 0.45811(19) 0.0315(15) Uani 1 1 d . . . . .
H041 H 0.4563 1.1692 0.4685 0.038 Uiso 1 1 calc R . . . .
C042 C 0.1997(8) 0.9962(5) 0.3194(2) 0.0412(18) Uani 1 1 d . . . . .
H042 H 0.2020 0.9417 0.3279 0.049 Uiso 1 1 calc R . . . .
C043 C 0.7286(7) 0.6749(4) 0.2056(2) 0.0334(16) Uani 1 1 d . . . . .
H043 H 0.7415 0.7063 0.2278 0.040 Uiso 1 1 calc R . . . .
C044 C 0.5183(7) 1.2962(5) 0.1971(2) 0.0399(18) Uani 1 1 d . . . . .
H044 H 0.5809 1.3011 0.1788 0.048 Uiso 1 1 calc R . . . .
C045 C 0.7343(7) 0.7128(5) 0.0589(2) 0.0416(18) Uani 1 1 d . . . . .
H045 H 0.7418 0.6557 0.0619 0.050 Uiso 1 1 calc R . . . .
C046 C 0.4102(7) 1.2432(5) 0.1908(2) 0.0397(18) Uani 1 1 d . . . . .
H046 H 0.4014 1.2121 0.1684 0.048 Uiso 1 1 calc R . . . .
C047 C 0.3754(8) 1.0563(5) 0.4808(2) 0.0442(19) Uani 1 1 d . . . . .
H047 H 0.3598 1.0675 0.5063 0.053 Uiso 1 1 calc R . . . .
C048 C 0.3112(8) 0.5055(4) 0.1928(2) 0.0388(18) Uani 1 1 d . . . . .
H048 H 0.3263 0.4494 0.1886 0.047 Uiso 1 1 calc R . . . .
C049 C 0.7930(7) 0.6028(5) 0.2004(2) 0.0406(18) Uani 1 1 d . . . . .
H049 H 0.8481 0.5849 0.2193 0.049 Uiso 1 1 calc R . . . .
C04A C 0.8159(7) 1.2456(5) 0.4582(2) 0.0406(18) Uani 1 1 d . . . . .
H04A H 0.8816 1.2180 0.4700 0.049 Uiso 1 1 calc R . . . .
C04C C 0.3426(7) 0.9792(5) 0.4651(2) 0.0415(19) Uani 1 1 d . . . . .
H04C H 0.3063 0.9380 0.4803 0.050 Uiso 1 1 calc R . . . .
C04D C 0.7757(9) 0.5570(5) 0.1671(2) 0.054(2) Uani 1 1 d . . . . .
H04D H 0.8191 0.5082 0.1637 0.065 Uiso 1 1 calc R . . . .
C04E C 0.8208(7) 0.7572(6) 0.0366(2) 0.049(2) Uani 1 1 d . . . . .
H04E H 0.8868 0.7301 0.0250 0.059 Uiso 1 1 calc R . . . .
C04F C 0.8084(8) 0.8415(6) 0.0319(2) 0.051(2) Uani 1 1 d . . . . .
H04F H 0.8647 0.8710 0.0164 0.061 Uiso 1 1 calc R . . . .
C04G C 0.8097(7) 1.3300(6) 0.4628(2) 0.044(2) Uani 1 1 d . . . . .
H04G H 0.8700 1.3589 0.4781 0.052 Uiso 1 1 calc R . . . .
C04H C 0.7136(8) 0.8823(6) 0.0500(2) 0.047(2) Uani 1 1 d . . . . .
H04H H 0.7070 0.9394 0.0470 0.056 Uiso 1 1 calc R . . . .
C04J C 0.7155(8) 1.3722(6) 0.4452(2) 0.049(2) Uani 1 1 d . . . . .
H04J H 0.7126 1.4298 0.4482 0.059 Uiso 1 1 calc R . . . .
F04K F 0.7016(12) 0.3735(5) 0.1207(2) 0.171(5) Uani 1 1 d . . . . .
B04M B 0.7245(9) 0.8774(6) 0.4118(3) 0.044(2) Uani 1 1 d . . . . .
B04O B 0.7167(10) 0.3752(7) 0.0842(5) 0.068(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Os01 P03 2.4291(15) . ?
Os01 P07 2.4287(15) . ?
Os01 N013 1.792(6) . ?
Os01 C016 2.115(6) . ?
Os01 C01K 2.099(6) . ?
Os01 C029 2.163(6) . ?
Os02 P04 2.4346(15) . ?
Os02 P006 2.4397(15) . ?
Os02 N00L 1.784(6) . ?
Os02 C00V 2.164(6) . ?
Os02 C00W 2.086(6) . ?
Os02 C00Z 2.103(6) . ?
P03 C019 1.815(6) . ?
P03 C01E 1.813(6) . ?
P03 C027 1.830(7) . ?
P04 C01M 1.821(6) . ?
P04 C01N 1.813(6) . ?
P04 C01Z 1.815(6) . ?
P005 C010 1.791(6) . ?
P005 C01I 1.793(7) . ?
P005 C02M 1.804(6) . ?
P005 C032 1.802(7) . ?
P006 C00X 1.828(6) . ?
P006 C01X 1.826(6) . ?
P006 C02P 1.826(7) . ?
P07 C01L 1.810(6) . ?
P07 C01O 1.822(7) . ?
P07 C02C 1.826(7) . ?
P008 C00P 1.795(6) . ?
P008 C02B 1.800(6) . ?
P008 C034 1.791(7) . ?
P008 C038 1.794(6) . ?
O00D N00R 1.239(7) . ?
O00E N00O 1.236(7) . ?
F00F B04M 1.395(10) . ?
O00G N00L 1.168(7) . ?
O00H N013 1.160(7) . ?
O00I N00O 1.253(7) . ?
O00J N00R 1.252(7) . ?
F00K B04O 1.364(13) . ?
O00M N014 1.230(8) . ?
F00N B04M 1.386(10) . ?
N00O C01V 1.423(8) . ?
C00P C00Z 1.388(8) . ?
C00P C01G 1.449(9) . ?
F00Q B04O 1.386(13) . ?
N00R C01R 1.412(8) . ?
O00S N00U 1.213(8) . ?
O00T N014 1.222(8) . ?
N00U O00Y 1.215(8) . ?
N00U C01V 1.488(8) . ?
C00V C01R 1.355(8) . ?
C00V C023 1.460(9) . ?
C00W C01B 1.410(8) . ?
C00W C01G 1.366(8) . ?
C00X C01A 1.401(9) . ?
C00X C03Q 1.398(9) . ?
C010 C016 1.367(9) . ?
C010 C01H 1.457(9) . ?
C011 C01K 1.396(8) . ?
C011 C01S 1.363(9) . ?
C012 C01L 1.397(9) . ?
C012 C03V 1.389(9) . ?
N014 C01R 1.479(8) . ?
F015 B04M 1.358(12) . ?
C018 C01Z 1.423(9) . ?
C018 C021 1.395(9) . ?
C019 C01J 1.420(8) . ?
C019 C02L 1.386(9) . ?
C01A C035 1.392(9) . ?
C01B C023 1.350(9) . ?
C01C C01O 1.399(9) . ?
C01C C02O 1.389(9) . ?
C01D C027 1.389(9) . ?
C01D C02E 1.391(9) . ?
C01E C01W 1.395(9) . ?
C01E C031 1.404(9) . ?
C01H C01K 1.369(8) . ?
C01I C024 1.387(9) . ?
C01I C041 1.397(9) . ?
C01J C02D 1.388(9) . ?
C01L C01U 1.404(9) . ?
C01M C02A 1.402(9) . ?
C01M C03A 1.384(9) . ?
C01N C02G 1.398(9) . ?
C01N C02H 1.396(9) . ?
C01O C030 1.406(9) . ?
F01P B04M 1.353(11) . ?
C01Q C022 1.400(9) . ?
C01Q C025 1.392(9) . ?
C01S C029 1.446(9) . ?
C01T C02P 1.390(9) . ?
C01T C02Y 1.388(9) . ?
C01U C02Z 1.379(9) . ?
C01V C029 1.353(9) . ?
C01W C03C 1.404(9) . ?
C01X C02J 1.391(9) . ?
C01X C02N 1.396(9) . ?
C01Y C02P 1.398(9) . ?
C01Y C02V 1.387(9) . ?
C01Z C022 1.377(9) . ?
F020 B04O 1.395(13) . ?
C021 C025 1.387(9) . ?
C024 C040 1.383(10) . ?
C026 C02B 1.395(10) . ?
C026 C03L 1.366(10) . ?
C027 C02X 1.412(9) . ?
C028 C02C 1.377(9) . ?
C028 C03P 1.412(10) . ?
C02A C039 1.389(9) . ?
C02B C02F 1.390(9) . ?
C02C C02W 1.404(9) . ?
C02D C03E 1.372(10) . ?
C02E C02T 1.387(10) . ?
C02F C03I 1.393(10) . ?
C02G C02I 1.383(9) . ?
C02H C03U 1.389(9) . ?
C02I C03F 1.377(10) . ?
C02J C03K 1.406(9) . ?
C02K C02V 1.376(10) . ?
C02K C02Y 1.384(10) . ?
C02L C02S 1.403(9) . ?
C02M C033 1.395(9) . ?
C02M C036 1.373(9) . ?
C02N C03B 1.392(9) . ?
C02O C044 1.376(10) . ?
C02Q C03C 1.394(10) . ?
C02Q C03J 1.372(10) . ?
C02R C02W 1.396(9) . ?
C02R C042 1.370(11) . ?
C02S C03E 1.377(9) . ?
C02T C03O 1.392(10) . ?
C02U C035 1.389(10) . ?
C02U C03Y 1.372(10) . ?
C02X C03O 1.387(10) . ?
C02Z C03G 1.385(9) . ?
C030 C046 1.370(10) . ?
C031 C03J 1.378(9) . ?
C032 C03R 1.402(10) . ?
C032 C03S 1.380(10) . ?
C033 C03Z 1.388(9) . ?
C034 C03N 1.386(10) . ?
C034 C045 1.396(9) . ?
C036 C037 1.388(10) . ?
C037 C03D 1.375(10) . ?
C038 C03T 1.387(9) . ?
C038 C03X 1.389(9) . ?
C039 C03H 1.387(10) . ?
C03A C03W 1.384(9) . ?
C03B C048 1.380(11) . ?
C03D C03Z 1.378(10) . ?
C03F C03U 1.379(10) . ?
C03G C03V 1.378(10) . ?
C03H C03W 1.373(10) . ?
C03I C03M 1.376(11) . ?
C03K C048 1.365(11) . ?
C03L C03M 1.382(11) . ?
C03N C04H 1.376(11) . ?
C03P C042 1.376(11) . ?
C03Q C03Y 1.396(10) . ?
C03R C04A 1.384(11) . ?
C03S C04J 1.385(10) . ?
C03T C043 1.399(9) . ?
C03X C04D 1.391(10) . ?
C040 C04C 1.363(11) . ?
C041 C047 1.393(11) . ?
C043 C049 1.376(10) . ?
C044 C046 1.403(11) . ?
C045 C04E 1.388(12) . ?
C047 C04C 1.378(12) . ?
C049 C04D 1.379(11) . ?
C04A C04G 1.367(12) . ?
C04E C04F 1.377(13) . ?
C04F C04H 1.373(12) . ?
C04G C04J 1.368(12) . ?
F04K B04O 1.300(17) . ?

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
P07 Os01 P03 175.57(5) . . ?
N013 Os01 P03 90.82(17) . . ?
N013 Os01 P07 93.24(17) . . ?
N013 Os01 C016 99.8(2) . . ?
N013 Os01 C01K 175.8(2) . . ?
N013 Os01 C029 107.0(2) . . ?
C016 Os01 P03 89.84(16) . . ?
C016 Os01 P07 87.72(16) . . ?
C016 Os01 C029 153.2(2) . . ?
C01K Os01 P03 88.30(16) . . ?
C01K Os01 P07 87.53(16) . . ?
C01K Os01 C016 76.2(2) . . ?
C01K Os01 C029 77.1(2) . . ?
C029 Os01 P03 90.84(16) . . ?
C029 Os01 P07 89.68(16) . . ?
P04 Os02 P006 175.31(5) . . ?
N00L Os02 P04 90.52(17) . . ?
N00L Os02 P006 93.16(17) . . ?
N00L Os02 C00V 106.6(2) . . ?
N00L Os02 C00W 175.7(2) . . ?
N00L Os02 C00Z 99.5(2) . . ?
C00V Os02 P04 90.41(16) . . ?
C00V Os02 P006 91.32(16) . . ?
C00W Os02 P04 89.67(16) . . ?
C00W Os02 P006 86.45(16) . . ?
C00W Os02 C00V 77.7(2) . . ?
C00W Os02 C00Z 76.3(2) . . ?
C00Z Os02 P04 88.89(16) . . ?
C00Z Os02 P006 87.64(16) . . ?
C00Z Os02 C00V 153.9(2) . . ?
C019 P03 Os01 111.4(2) . . ?
C019 P03 C027 103.8(3) . . ?
C01E P03 Os01 114.9(2) . . ?
C01E P03 C019 102.1(3) . . ?
C01E P03 C027 105.1(3) . . ?
C027 P03 Os01 117.8(2) . . ?
C01M P04 Os02 115.8(2) . . ?
C01N P04 Os02 117.0(2) . . ?
C01N P04 C01M 104.6(3) . . ?
C01N P04 C01Z 104.2(3) . . ?
C01Z P04 Os02 111.6(2) . . ?
C01Z P04 C01M 101.9(3) . . ?
C010 P005 C01I 108.0(3) . . ?
C010 P005 C02M 112.8(3) . . ?
C010 P005 C032 112.2(3) . . ?
C01I P005 C02M 110.4(3) . . ?
C01I P005 C032 106.7(3) . . ?
C032 P005 C02M 106.5(3) . . ?
C00X P006 Os02 112.6(2) . . ?
C01X P006 Os02 117.4(2) . . ?
C01X P006 C00X 103.2(3) . . ?
C02P P006 Os02 115.3(2) . . ?
C02P P006 C00X 101.7(3) . . ?
C02P P006 C01X 104.9(3) . . ?
C01L P07 Os01 114.2(2) . . ?
C01L P07 C01O 100.0(3) . . ?
C01L P07 C02C 107.2(3) . . ?
C01O P07 Os01 114.9(2) . . ?
C01O P07 C02C 103.6(3) . . ?
C02C P07 Os01 115.3(2) . . ?
C00P P008 C02B 107.0(3) . . ?
C034 P008 C00P 112.8(3) . . ?
C034 P008 C02B 108.1(3) . . ?
C034 P008 C038 106.2(3) . . ?
C038 P008 C00P 112.9(3) . . ?
C038 P008 C02B 109.8(3) . . ?
O00G N00L Os02 176.8(5) . . ?
O00E N00O O00I 123.1(6) . . ?
O00E N00O C01V 120.3(5) . . ?
O00I N00O C01V 116.6(5) . . ?
C00Z C00P P008 125.8(5) . . ?
C00Z C00P C01G 114.6(5) . . ?
C01G C00P P008 119.7(4) . . ?
O00D N00R O00J 122.7(5) . . ?
O00D N00R C01R 120.3(5) . . ?
O00J N00R C01R 117.0(5) . . ?
O00S N00U O00Y 124.6(6) . . ?
O00S N00U C01V 117.9(6) . . ?
O00Y N00U C01V 117.3(6) . . ?
C01R C00V Os02 133.8(5) . . ?
C01R C00V C023 115.1(5) . . ?
C023 C00V Os02 111.1(4) . . ?
C01B C00W Os02 116.6(4) . . ?
C01G C00W Os02 118.3(4) . . ?
C01G C00W C01B 125.1(6) . . ?
C01A C00X P006 122.0(5) . . ?
C03Q C00X P006 118.9(5) . . ?
C03Q C00X C01A 119.0(6) . . ?
C00P C00Z Os02 116.6(4) . . ?
C016 C010 P005 126.5(5) . . ?
C016 C010 C01H 114.6(5) . . ?
C01H C010 P005 118.9(4) . . ?
C01S C011 C01K 116.3(6) . . ?
C03V C012 C01L 119.9(6) . . ?
O00H N013 Os01 177.5(5) . . ?
O00M N014 C01R 118.3(6) . . ?
O00T N014 O00M 123.4(6) . . ?
O00T N014 C01R 118.1(6) . . ?
C010 C016 Os01 117.0(4) . . ?
C021 C018 C01Z 119.8(6) . . ?
C01J C019 P03 120.8(5) . . ?
C02L C019 P03 121.4(5) . . ?
C02L C019 C01J 117.8(6) . . ?
C035 C01A C00X 120.1(6) . . ?
C023 C01B C00W 116.3(6) . . ?
C02O C01C C01O 119.2(6) . . ?
C027 C01D C02E 120.3(6) . . ?
C01W C01E P03 123.8(5) . . ?
C01W C01E C031 118.2(5) . . ?
C031 C01E P03 117.8(5) . . ?
C00W C01G C00P 114.2(5) . . ?
C01K C01H C010 114.7(6) . . ?
C024 C01I P005 121.6(5) . . ?
C024 C01I C041 119.4(6) . . ?
C041 C01I P005 118.7(5) . . ?
C02D C01J C019 120.7(6) . . ?
C011 C01K Os01 116.8(4) . . ?
C01H C01K Os01 117.4(4) . . ?
C01H C01K C011 125.7(6) . . ?
C012 C01L P07 125.0(5) . . ?
C012 C01L C01U 118.6(6) . . ?
C01U C01L P07 116.1(5) . . ?
C02A C01M P04 116.7(5) . . ?
C03A C01M P04 124.3(5) . . ?
C03A C01M C02A 118.8(6) . . ?
C02G C01N P04 121.2(5) . . ?
C02H C01N P04 120.8(5) . . ?
C02H C01N C02G 118.0(6) . . ?
C01C C01O P07 124.4(5) . . ?
C01C C01O C030 119.2(6) . . ?
C030 C01O P07 116.5(5) . . ?
C025 C01Q C022 120.6(6) . . ?
N00R C01R N014 107.7(5) . . ?
C00V C01R N00R 131.4(6) . . ?
C00V C01R N014 120.9(6) . . ?
C011 C01S C029 117.8(6) . . ?
C02Y C01T C02P 119.4(6) . . ?
C02Z C01U C01L 120.5(6) . . ?
N00O C01V N00U 107.4(5) . . ?
C029 C01V N00O 131.5(6) . . ?
C029 C01V N00U 121.1(6) . . ?
C01E C01W C03C 120.7(6) . . ?
C02J C01X P006 120.8(5) . . ?
C02J C01X C02N 119.1(6) . . ?
C02N C01X P006 120.1(5) . . ?
C02V C01Y C02P 119.9(6) . . ?
C018 C01Z P04 119.1(5) . . ?
C022 C01Z P04 122.1(5) . . ?
C022 C01Z C018 118.7(6) . . ?
C025 C021 C018 120.9(6) . . ?
C01Z C022 C01Q 120.9(6) . . ?
C01B C023 C00V 118.3(6) . . ?
C040 C024 C01I 120.0(7) . . ?
C021 C025 C01Q 119.1(6) . . ?
C03L C026 C02B 119.4(7) . . ?
C01D C027 P03 120.3(5) . . ?
C01D C027 C02X 119.5(6) . . ?
C02X C027 P03 120.2(5) . . ?
C02C C028 C03P 120.2(7) . . ?
C01S C029 Os01 112.0(4) . . ?
C01V C029 Os01 133.8(5) . . ?
C01V C029 C01S 114.2(6) . . ?
C039 C02A C01M 120.5(6) . . ?
C026 C02B P008 120.3(5) . . ?
C02F C02B P008 119.0(5) . . ?
C02F C02B C026 120.5(6) . . ?
C028 C02C P07 120.0(5) . . ?
C028 C02C C02W 119.6(6) . . ?
C02W C02C P07 120.2(5) . . ?
C03E C02D C01J 120.2(6) . . ?
C02T C02E C01D 120.0(6) . . ?
C02B C02F C03I 118.9(7) . . ?
C02I C02G C01N 120.8(6) . . ?
C03U C02H C01N 120.3(6) . . ?
C03F C02I C02G 120.8(7) . . ?
C01X C02J C03K 120.8(7) . . ?
C02V C02K C02Y 119.5(6) . . ?
C019 C02L C02S 121.0(6) . . ?
C033 C02M P005 119.2(5) . . ?
C036 C02M P005 120.6(5) . . ?
C036 C02M C033 120.2(6) . . ?
C03B C02N C01X 119.9(7) . . ?
C044 C02O C01C 121.3(7) . . ?
C01T C02P P006 123.6(5) . . ?
C01T C02P C01Y 119.6(6) . . ?
C01Y C02P P006 116.2(5) . . ?
C03J C02Q C03C 119.9(6) . . ?
C042 C02R C02W 120.2(7) . . ?
C03E C02S C02L 119.9(6) . . ?
C02E C02T C03O 120.3(6) . . ?
C03Y C02U C035 119.5(7) . . ?
C02K C02V C01Y 120.5(6) . . ?
C02R C02W C02C 119.6(6) . . ?
C03O C02X C027 119.9(6) . . ?
C02K C02Y C01T 121.0(6) . . ?
C01U C02Z C03G 120.5(6) . . ?
C046 C030 C01O 120.9(7) . . ?
C03J C031 C01E 120.7(6) . . ?
C03R C032 P005 117.0(6) . . ?
C03S C032 P005 122.7(5) . . ?
C03S C032 C03R 120.3(6) . . ?
C03Z C033 C02M 118.9(6) . . ?
C03N C034 P008 123.0(5) . . ?
C03N C034 C045 119.0(7) . . ?
C045 C034 P008 117.9(6) . . ?
C02U C035 C01A 120.5(6) . . ?
C02M C036 C037 120.2(6) . . ?
C03D C037 C036 120.1(7) . . ?
C03T C038 P008 120.4(5) . . ?
C03T C038 C03X 119.8(6) . . ?
C03X C038 P008 119.7(5) . . ?
C03H C039 C02A 119.8(6) . . ?
C01M C03A C03W 120.1(6) . . ?
C048 C03B C02N 119.7(7) . . ?
C02Q C03C C01W 119.4(6) . . ?
C037 C03D C03Z 119.8(6) . . ?
C02D C03E C02S 120.6(6) . . ?
C02I C03F C03U 119.0(6) . . ?
C03V C03G C02Z 119.5(6) . . ?
C03W C03H C039 119.5(6) . . ?
C03M C03I C02F 120.3(7) . . ?
C02Q C03J C031 121.0(6) . . ?
C048 C03K C02J 118.7(7) . . ?
C026 C03L C03M 120.8(7) . . ?
C03I C03M C03L 120.0(7) . . ?
C04H C03N C034 120.4(7) . . ?
C02X C03O C02T 119.9(6) . . ?
C042 C03P C028 119.3(7) . . ?
C03Y C03Q C00X 119.8(6) . . ?
C04A C03R C032 118.1(7) . . ?
C032 C03S C04J 120.1(7) . . ?
C038 C03T C043 119.8(6) . . ?
C03F C03U C02H 121.0(6) . . ?
C03G C03V C012 120.9(6) . . ?
C03H C03W C03A 121.2(6) . . ?
C038 C03X C04D 119.8(7) . . ?
C02U C03Y C03Q 121.1(7) . . ?
C03D C03Z C033 120.8(6) . . ?
C04C C040 C024 120.1(7) . . ?
C047 C041 C01I 120.0(7) . . ?
C02R C042 C03P 121.0(7) . . ?
C049 C043 C03T 120.3(7) . . ?
C02O C044 C046 119.6(6) . . ?
C04E C045 C034 120.1(8) . . ?
C030 C046 C044 119.8(7) . . ?
C04C C047 C041 119.1(7) . . ?
C03K C048 C03B 121.7(7) . . ?
C043 C049 C04D 119.8(7) . . ?
C04G C04A C03R 121.2(7) . . ?
C040 C04C C047 121.4(7) . . ?
C049 C04D C03X 120.5(7) . . ?
C04F C04E C045 119.7(8) . . ?
C04H C04F C04E 120.4(8) . . ?
C04A C04G C04J 120.6(7) . . ?
C04F C04H C03N 120.3(8) . . ?
C04G C04J C03S 119.7(8) . . ?
F00N B04M F00F 108.2(8) . . ?
F015 B04M F00F 110.9(8) . . ?
F015 B04M F00N 109.9(7) . . ?
F01P B04M F00F 106.0(7) . . ?
F01P B04M F00N 113.1(8) . . ?
F01P B04M F015 108.6(9) . . ?
F00K B04O F00Q 106.5(10) . . ?
F00K B04O F020 101.2(10) . . ?
F00Q B04O F020 105.1(10) . . ?
F04K B04O F00K 109.4(10) . . ?
F04K B04O F00Q 111.4(10) . . ?
F04K B04O F020 121.9(12) . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.500 370.8 134.0 ?
2 0.000 0.500 0.000 375.8 143.1 ?
3 0.405 0.395 0.710 38.2 0.0 ?
4 0.388 0.933 0.791 18.4 0.0 ?
5 0.595 0.605 0.290 38.2 0.0 ?
6 0.612 0.067 0.209 18.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.606
_oxdiff_exptl_absorpt_empirical_full_min 0.655
