# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cbl-niph
_database_code_depnum_ccdc_archive 'CCDC 1938591'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        iPr-POCOP-Ni-Ph
_chemical_formula_moiety         'C24 H36 Ni O2 P2'
_chemical_formula_sum            'C24 H36 Ni O2 P2'
_chemical_formula_weight         477.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni1 P1 C1 O1 H1'
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'
Ni Ni -3.0029 0.5091 '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'
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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.34150(10)
_cell_length_b                   16.5817(3)
_cell_length_c                   9.28950(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.390(2)
_cell_angle_gamma                90
_cell_volume                     1188.02(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      72.4540
_cell_measurement_theta_min      5.0850
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.1
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.363
_diffrn_reflns_theta_min         5.149
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -14.00   1.00    1.00    --  -40.52 149.00-155.00   95
  2  ω   -114.00 -58.00   1.00    1.00    --  -40.52-149.00 158.00   56
  3  ω    -90.00   0.00   1.00    1.00    --  -40.52 123.00  41.00   90
  4  ω     36.00 112.00   1.00    1.00    --   40.52-149.00 158.00   76
  5  ω     95.00 177.00   1.00    1.00    --  103.55 123.00  41.00   82
  6  ω     36.00 134.00   1.00    1.00    --  103.55-149.00 158.00   98
  7  ω     30.00 116.00   1.00    1.00    --  103.55-123.00 -38.00   86
  8  ω     79.00 173.00   1.00    1.00    --  103.55 149.00-155.00   94
  9  ω    -69.00  33.00   1.00    1.00    --  -40.52  57.00-180.00  102
 10  ω   -113.00 -12.00   1.00    1.00    --  -40.52 -57.00  30.00  101
 11  ω     27.00 112.00   1.00    1.00    --  103.55-111.00-180.00   85
 12  ω     78.00 177.00   1.00    1.00    --  103.55  45.00-150.00   99
 13  ω    100.00 178.00   1.00    1.00    --  103.55 111.00  90.00   78
 14  ω     71.00 178.00   1.00    1.00    --  103.55  77.00  60.00  107
 15  ω     31.00 129.00   1.00    1.00    --  103.55 -45.00  90.00   98
 16  ω   -113.00 -77.00   1.00    1.00    --  -40.52 -57.00 -90.00   36
 17  ω   -117.00  -8.00   1.00    1.00    --  -40.52 -77.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0204384000
_diffrn_orient_matrix_UB_12      0.0924122000
_diffrn_orient_matrix_UB_13      -0.0071566000
_diffrn_orient_matrix_UB_21      0.0534956000
_diffrn_orient_matrix_UB_22      0.0025055000
_diffrn_orient_matrix_UB_23      -0.1414777000
_diffrn_orient_matrix_UB_31      -0.1913268000
_diffrn_orient_matrix_UB_32      -0.0092070000
_diffrn_orient_matrix_UB_33      -0.1099944000
_diffrn_oxdiff_digest_frames     
;
0119be45fd796cb5e3199507fc6869987d00029759e
;
_diffrn_oxdiff_digest_hkl        
;
01e44ef84816ebf8396f7e9d5afa2913e5999c
;
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2290
_reflns_number_total             2379
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.104
_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)+(0.0664P)²+0.5543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C16(H16), C4(H4), C3(H3), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.48454(5) 0.750000 0.75331(4) 0.01312(15) Uani 1 2 d S T P . .
P1 P 0.47068(5) 0.62269(2) 0.77811(5) 0.01563(15) Uani 1 1 d . . . . .
O1 O 0.35296(16) 0.60650(7) 0.88550(14) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.6131(3) 0.750000 0.6172(3) 0.0159(5) Uani 1 2 d S T P . .
C2 C 0.3054(2) 0.67867(10) 0.93515(19) 0.0173(4) Uani 1 1 d . . . . .
C13 C 0.8853(3) 0.750000 0.5755(3) 0.0228(5) Uani 1 2 d S T P . .
H13 H 1.005858 0.750000 0.617354 0.027 Uiso 1 2 calc RS T P . .
C12 C 0.7949(3) 0.750000 0.6737(3) 0.0192(5) Uani 1 2 d S T P . .
H12 H 0.857005 0.750000 0.780806 0.023 Uiso 1 2 calc RS T P . .
C16 C 0.5281(3) 0.750000 0.4547(3) 0.0199(5) Uani 1 2 d S T P . .
H16 H 0.407512 0.750000 0.411936 0.024 Uiso 1 2 calc RS T P . .
C4 C 0.1690(3) 0.750000 1.0797(3) 0.0205(5) Uani 1 2 d S T P . .
H4 H 0.107944 0.749999 1.145156 0.025 Uiso 1 2 calc RS T P . .
C3 C 0.2136(2) 0.67667(11) 1.0319(2) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.182720 0.627962 1.063793 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6692(2) 0.56890(11) 0.89549(19) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.636447 0.519176 0.934396 0.025 Uiso 1 1 calc R . . . .
C1 C 0.3544(3) 0.750000 0.8838(3) 0.0153(5) Uani 1 2 d S T P . .
C15 C 0.6172(3) 0.750000 0.3553(3) 0.0229(5) Uani 1 2 d S T P . .
H15 H 0.556002 0.750000 0.248134 0.028 Uiso 1 2 calc RS T P . .
C14 C 0.7964(3) 0.750000 0.4148(3) 0.0225(5) Uani 1 2 d S T P . .
H14 H 0.856528 0.750000 0.348610 0.027 Uiso 1 2 calc RS T P . .
C8 C 0.3566(2) 0.56029(11) 0.6074(2) 0.0215(4) Uani 1 1 d . . . . .
H8 H 0.425444 0.560293 0.542280 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7720(3) 0.62200(13) 1.0358(2) 0.0287(4) Uani 1 1 d . . . . .
H6A H 0.810681 0.669779 1.000275 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.870582 0.592598 1.104585 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.699083 0.636835 1.090309 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.7782(2) 0.54611(12) 0.8012(2) 0.0273(4) Uani 1 1 d . . . . .
H7A H 0.715081 0.508427 0.721196 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.884928 0.521944 0.868796 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.802954 0.593659 0.754387 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.1818(2) 0.59970(13) 0.5133(2) 0.0321(5) Uani 1 1 d . . . . .
H9A H 0.112433 0.601848 0.575283 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.122674 0.568536 0.421081 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.200630 0.653398 0.484413 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.3339(3) 0.47259(12) 0.6465(2) 0.0337(5) Uani 1 1 d . . . . .
H10A H 0.445486 0.449113 0.702958 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.276587 0.442951 0.551947 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.265213 0.470613 0.709153 0.051 Uiso 1 1 calc GR . . . .


_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
Ni1 P1 2.1315(4) 4_575 ?
Ni1 P1 2.1315(4) . ?
Ni1 C11 1.944(2) . ?
Ni1 C1 1.911(2) . ?
P1 O1 1.6666(12) . ?
P1 C5 1.8308(17) . ?
P1 C8 1.8278(18) . ?
O1 C2 1.393(2) . ?
C11 C12 1.403(3) . ?
C11 C16 1.402(3) . ?
C2 C3 1.385(2) . ?
C2 C1 1.394(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.387(3) . ?
C13 C14 1.391(3) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.393(2) 4_575 ?
C4 C3 1.393(2) . ?
C3 H3 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.536(3) . ?
C5 C7 1.531(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.532(3) . ?
C8 C10 1.528(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
P1 Ni1 P1 164.12(3) . 4_575 ?
C11 Ni1 P1 97.835(15) . 4_575 ?
C11 Ni1 P1 97.835(15) . . ?
C1 Ni1 P1 82.189(16) . . ?
C1 Ni1 P1 82.190(15) . 4_575 ?
C1 Ni1 C11 178.97(9) . . ?
O1 P1 Ni1 107.02(5) . . ?
O1 P1 C5 99.82(7) . . ?
O1 P1 C8 101.39(7) . . ?
C5 P1 Ni1 118.22(6) . . ?
C8 P1 Ni1 119.91(6) . . ?
C8 P1 C5 107.14(8) . . ?
C2 O1 P1 111.52(10) . . ?
C12 C11 Ni1 122.81(17) . . ?
C16 C11 Ni1 121.46(18) . . ?
C16 C11 C12 115.7(2) . . ?
O1 C2 C1 117.26(15) . . ?
C3 C2 O1 119.45(15) . . ?
C3 C2 C1 123.29(16) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 H12 118.8 . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.5(2) . . ?
C15 C16 H16 118.8 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 H4 119.2 4_575 . ?
C3 C4 C3 121.6(2) . 4_575 ?
C2 C3 C4 117.83(16) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
P1 C5 H5 108.3 . . ?
C6 C5 P1 108.19(12) . . ?
C6 C5 H5 108.3 . . ?
C7 C5 P1 112.28(12) . . ?
C7 C5 H5 108.3 . . ?
C7 C5 C6 111.47(15) . . ?
C2 C1 Ni1 121.92(10) . . ?
C2 C1 Ni1 121.92(11) 4_575 . ?
C2 C1 C2 116.2(2) 4_575 . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14 120.6 . . ?
P1 C8 H8 107.6 . . ?
C9 C8 P1 108.76(13) . . ?
C9 C8 H8 107.6 . . ?
C10 C8 P1 113.78(13) . . ?
C10 C8 H8 107.6 . . ?
C10 C8 C9 111.36(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_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 3.922
_oxdiff_exptl_absorpt_empirical_full_min 0.492
####################################################################### 
# 
# 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_cbl-20181109
_database_code_depnum_ccdc_archive 'CCDC 1938593'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        iPr-POCOP-Pd-0-CB
_chemical_formula_moiety         'C20 H42 B10 O2 P2 Pd'
_chemical_formula_sum            'C20 H42 B10 O2 P2 Pd'
_chemical_formula_weight         590.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P1 C1 B1 H1 Pd1'
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'
O O 0.0492 0.0322 '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'
Pd Pd 0.1215 3.9337 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.2661(2)
_cell_length_b                   15.3835(2)
_cell_length_c                   28.9916(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5916.58(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8507
_cell_measurement_temperature    293.91(10)
_cell_measurement_theta_max      71.0740
_cell_measurement_theta_min      4.5610
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    6.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.256
_diffrn_reflns_theta_min         4.658
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.91(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -2.00   1.00    1.00    --  -35.37 125.00 120.00   87
  2  ω   -103.00 -19.00   1.00    1.00    --  -35.37 -57.00   0.00   84
  3  ω     19.00 103.00   1.00    1.00    --   35.37  57.00-120.00   84
  4  ω    -32.00  52.00   1.00    1.00    --   35.37 -57.00 -60.00   84
  5  ω     85.00 176.00   1.00    2.78    --  106.50  30.00-180.00   91
  6  ω    100.00 176.00   1.00    2.78    --  106.50 111.00 120.00   76
  7  ω     37.00 109.00   1.00    2.78    --  106.50 -95.00  90.00   72
  8  ω     40.00 125.00   1.00    2.78    --  106.50 -61.00  30.00   85
  9  ω    100.00 176.00   1.00    2.78    --  106.50 111.00-180.00   76
 10  ω     88.00 173.00   1.00    2.78    --  106.50  61.00 -60.00   85
 11  ω    103.00 167.00   1.00    2.78    --  106.50 111.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0436331000
_diffrn_orient_matrix_UB_12      -0.0131612000
_diffrn_orient_matrix_UB_13      -0.0644971000
_diffrn_orient_matrix_UB_21      -0.0298171000
_diffrn_orient_matrix_UB_22      -0.0006933000
_diffrn_orient_matrix_UB_23      -0.0961478000
_diffrn_orient_matrix_UB_31      0.0055581000
_diffrn_orient_matrix_UB_32      0.0992607000
_diffrn_orient_matrix_UB_33      -0.0091759000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2854
_reflns_number_total             2976
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.620
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.105
_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)+(0.0380P)²+15.8950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B4) \\sim Ueq, Uanis(B7) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B10) \\sim
Ueq, Uanis(B6) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(B9) \\sim Ueq, Uanis(B8)
\\sim Ueq, Uanis(B5) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(C12) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C2, B1, B2, B3, B4, B5, B6, C12, B7, B8, B9, B10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: B1(0.5) H1(0.5) B3(0.5) H3(0.5) B4(0.5) H4A(0.5) B5(0.5) H5A(0.5)
 B6(0.5) H6A(0.5) C12(0.5) H12(0.5) B7(0.5) H7A(0.5) B8(0.5) H8(0.5) B9(0.5)
 H9(0.5) B10(0.5) H10(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
5.d Boron cage BH refined with riding coordinates:
 B1(H1), B3(H3), B4(H4A), B5(H5A), B6(H6A), C12(H12), B7(H7A), B8(H8), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.500000 0.36447(2) 0.37455(2) 0.02983(13) Uani 1 2 d S T P A .
P1 P 0.32939(6) 0.37769(5) 0.36098(2) 0.03495(19) Uani 1 1 d . . . . .
O1 O 0.32027(16) 0.43331(18) 0.31279(7) 0.0541(6) Uani 1 1 d . . . . .
C1 C 0.500000 0.4328(3) 0.31494(13) 0.0366(9) Uani 1 2 d S T P . .
C2 C 0.500000 0.2925(3) 0.43779(13) 0.0334(8) Uani 1 2 d S TU P . .
C3 C 0.4112(2) 0.4570(2) 0.29340(10) 0.0440(7) Uani 1 1 d . . . . .
C4 C 0.2532(3) 0.4434(2) 0.40002(11) 0.0491(8) Uani 1 1 d . . . . .
H4 H 0.232727 0.406019 0.425736 0.059 Uiso 1 1 calc R . . . .
C5 C 0.4094(3) 0.5051(3) 0.25275(13) 0.0620(10) Uani 1 1 d . . . . .
H5 H 0.348651 0.520881 0.239140 0.074 Uiso 1 1 calc R . . . .
C6 C 0.2602(3) 0.2781(2) 0.34684(12) 0.0546(9) Uani 1 1 d . . . . .
H6 H 0.254443 0.244832 0.375544 0.065 Uiso 1 1 calc R . . . .
C7 C 0.500000 0.5287(4) 0.23318(18) 0.0663(16) Uani 1 2 d S T P . .
H7 H 0.499998 0.561356 0.206171 0.080 Uiso 1 2 calc RS T P . .
C8 C 0.3253(4) 0.2240(3) 0.31416(18) 0.0900(16) Uani 1 1 d . . . . .
H8A H 0.336903 0.255997 0.286242 0.135 Uiso 1 1 calc GR . . . .
H8B H 0.291209 0.170578 0.307037 0.135 Uiso 1 1 calc GR . . . .
H8C H 0.388670 0.211302 0.328673 0.135 Uiso 1 1 calc GR . . . .
C9 C 0.1578(4) 0.4812(4) 0.37886(17) 0.0852(15) Uani 1 1 d . . . . .
H9A H 0.175688 0.522126 0.355219 0.128 Uiso 1 1 calc GR . . . .
H9B H 0.119382 0.510163 0.402334 0.128 Uiso 1 1 calc GR . . . .
H9C H 0.118277 0.435261 0.365673 0.128 Uiso 1 1 calc GR . . . .
C10 C 0.3175(4) 0.5155(4) 0.4197(2) 0.114(2) Uani 1 1 d . . . . .
H10A H 0.375655 0.490948 0.434438 0.172 Uiso 1 1 calc GR . . . .
H10B H 0.279011 0.547932 0.441788 0.172 Uiso 1 1 calc GR . . . .
H10C H 0.338685 0.553413 0.395206 0.172 Uiso 1 1 calc GR . . . .
C11 C 0.1547(4) 0.2884(4) 0.3282(2) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.112376 0.313775 0.351444 0.169 Uiso 1 1 calc GR . . . .
H11B H 0.128491 0.232426 0.319721 0.169 Uiso 1 1 calc GR . . . .
H11C H 0.155968 0.325446 0.301567 0.169 Uiso 1 1 calc GR . . . .
B1 B 0.5967(11) 0.2872(11) 0.4756(4) 0.066(3) Uani 0.5 1 d . U . A -1
H1 H 0.668014 0.322158 0.470083 0.079 Uiso 0.5 1 calc R . . A -1
B2 B 0.500000 0.1757(6) 0.5342(2) 0.0709(18) Uani 1 2 d S TU P . .
B3 B 0.4045(9) 0.1631(6) 0.4919(3) 0.0446(19) Uani 0.5 1 d . U . A -1
H3 H 0.342868 0.116604 0.497795 0.053 Uiso 0.5 1 calc R . . A -1
B4 B 0.4039(7) 0.2578(5) 0.5224(2) 0.0394(15) Uani 0.5 1 d . U . A -1
H4A H 0.343072 0.273522 0.546749 0.047 Uiso 0.5 1 calc R . . A -1
B5 B 0.5794(9) 0.2067(10) 0.4459(5) 0.070(3) Uani 0.5 1 d . U . A -1
H5A H 0.634652 0.189900 0.419021 0.084 Uiso 0.5 1 calc R . . A -1
B6 B 0.5207(10) 0.1262(6) 0.4782(3) 0.075(3) Uani 0.5 1 d . U . A -1
H6A H 0.534567 0.056233 0.473459 0.090 Uiso 0.5 1 calc R . . A -1
C12 C 0.4576(7) 0.3380(5) 0.4879(2) 0.063(2) Uani 0.5 1 d . U . A -1
H12 H 0.432765 0.406084 0.490337 0.076 Uiso 0.5 1 calc R . . A -1
B7 B 0.5332(9) 0.2842(9) 0.5327(3) 0.085(3) Uani 0.5 1 d . U . A -1
H7A H 0.557042 0.321943 0.563042 0.102 Uiso 0.5 1 calc R . . A -1
B8 B 0.3918(8) 0.2599(8) 0.4627(3) 0.042(2) Uani 0.5 1 d . U . A -1
H8 H 0.319376 0.276266 0.446337 0.050 Uiso 0.5 1 calc R . . A -1
B9 B 0.4596(9) 0.1865(6) 0.4376(3) 0.052(2) Uani 0.5 1 d . U . A -1
H9 H 0.434072 0.155994 0.405282 0.063 Uiso 0.5 1 calc R . . A -1
B10 B 0.6043(12) 0.1973(13) 0.5044(6) 0.098(3) Uani 0.5 1 d . U . A -1
H10 H 0.676262 0.174023 0.518648 0.118 Uiso 0.5 1 calc R . . A -1
H2 H 0.500000 0.128(4) 0.565(3) 0.11(3) Uiso 1 2 d S T P . .


_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
Pd1 P1 2.3063(8) . ?
Pd1 P1 2.3063(8) 12_655 ?
Pd1 C1 2.023(4) . ?
Pd1 C2 2.142(4) . ?
P1 O1 1.643(2) . ?
P1 C4 1.823(3) . ?
P1 C6 1.832(4) . ?
O1 C3 1.380(4) . ?
C1 C3 1.384(4) 12_655 ?
C1 C3 1.384(4) . ?
C2 B1 1.689(13) . ?
C2 B5 1.704(13) . ?
C2 C12 1.707(7) . ?
C2 B8 1.683(11) . ?
C2 B9 1.717(10) . ?
C3 C5 1.392(4) . ?
C4 H4 0.9800 . ?
C4 C9 1.522(5) . ?
C4 C10 1.510(6) . ?
C5 H5 0.9300 . ?
C5 C7 1.377(4) . ?
C6 H6 0.9800 . ?
C6 C8 1.529(6) . ?
C6 C11 1.510(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B5 1.52(2) . ?
B1 C12 2.036(19) . ?
B1 B7 1.861(17) . ?
B1 B10 1.620(19) . ?
B2 B3 1.774(11) . ?
B2 B4 1.827(10) . ?
B2 B6 1.814(13) . ?
B2 B7 1.727(14) . ?
B2 B10 1.664(16) . ?
B2 H2 1.16(7) . ?
B3 H3 1.1000 . ?
B3 B4 1.703(10) . ?
B3 B6 1.691(16) . ?
B3 B8 1.721(14) . ?
B3 B9 1.773(12) . ?
B4 H4A 1.1000 . ?
B4 C12 1.741(10) . ?
B4 B7 1.787(15) . ?
B4 B8 1.738(12) . ?
B5 H5A 1.1000 . ?
B5 B6 1.738(15) . ?
B5 B9 1.637(19) . ?
B5 B10 1.74(2) . ?
B6 H6A 1.1000 . ?
B6 B9 1.705(13) . ?
B6 B10 1.73(2) . ?
C12 H12 1.1000 . ?
C12 B7 1.840(13) . ?
C12 B8 1.655(12) . ?
B7 H7A 1.1000 . ?
B7 B10 1.83(2) . ?
B8 H8 1.1000 . ?
B8 B9 1.618(14) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?

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
P1 Pd1 P1 157.86(4) . 12_655 ?
C1 Pd1 P1 78.956(19) . . ?
C1 Pd1 P1 78.954(19) . 12_655 ?
C1 Pd1 C2 179.82(17) . . ?
C2 Pd1 P1 101.046(19) . . ?
C2 Pd1 P1 101.049(19) . 12_655 ?
O1 P1 Pd1 105.26(8) . . ?
O1 P1 C4 101.44(14) . . ?
O1 P1 C6 102.03(15) . . ?
C4 P1 Pd1 119.14(12) . . ?
C4 P1 C6 108.96(18) . . ?
C6 P1 Pd1 117.12(13) . . ?
C3 O1 P1 114.81(18) . . ?
C3 C1 Pd1 121.71(18) 12_655 . ?
C3 C1 Pd1 121.70(18) . . ?
C3 C1 C3 116.6(4) . 12_655 ?
B1 C2 Pd1 125.5(5) . . ?
B1 C2 B5 53.4(7) . . ?
B1 C2 C12 73.7(7) . . ?
B1 C2 B9 101.1(7) . . ?
B5 C2 Pd1 121.2(5) . . ?
B5 C2 C12 113.9(6) . . ?
B5 C2 B9 57.2(7) . . ?
C12 C2 Pd1 121.1(3) . . ?
C12 C2 B9 106.9(4) . . ?
B8 C2 Pd1 121.4(4) . . ?
B8 C2 B1 110.8(5) . . ?
B8 C2 B5 103.7(6) . . ?
B8 C2 C12 58.5(4) . . ?
B8 C2 B9 56.8(5) . . ?
B9 C2 Pd1 119.2(4) . . ?
O1 C3 C1 119.3(3) . . ?
O1 C3 C5 118.1(3) . . ?
C1 C3 C5 122.7(3) . . ?
P1 C4 H4 107.5 . . ?
C9 C4 P1 115.0(3) . . ?
C9 C4 H4 107.5 . . ?
C10 C4 P1 109.1(3) . . ?
C10 C4 H4 107.5 . . ?
C10 C4 C9 109.9(4) . . ?
C3 C5 H5 120.8 . . ?
C7 C5 C3 118.3(3) . . ?
C7 C5 H5 120.8 . . ?
P1 C6 H6 106.6 . . ?
C8 C6 P1 108.1(3) . . ?
C8 C6 H6 106.6 . . ?
C11 C6 P1 117.2(3) . . ?
C11 C6 H6 106.6 . . ?
C11 C6 C8 111.0(4) . . ?
C5 C7 C5 121.4(4) 12_655 . ?
C5 C7 H7 119.3 12_655 . ?
C5 C7 H7 119.3 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 B1 H1 122.4 . . ?
C2 B1 C12 53.6(5) . . ?
C2 B1 B7 103.6(8) . . ?
B5 B1 C2 63.8(7) . . ?
B5 B1 H1 116.5 . . ?
B5 B1 C12 105.9(8) . . ?
B5 B1 B7 114.5(9) . . ?
B5 B1 B10 66.9(10) . . ?
C12 B1 H1 128.1 . . ?
B7 B1 H1 122.0 . . ?
B7 B1 C12 56.1(6) . . ?
B10 B1 C2 115.1(10) . . ?
B10 B1 H1 116.1 . . ?
B10 B1 C12 107.1(10) . . ?
B10 B1 B7 63.0(9) . . ?
B3 B2 B4 56.4(4) . . ?
B3 B2 B6 56.2(6) . . ?
B3 B2 H2 118(2) . . ?
B4 B2 H2 125.4(19) . . ?
B6 B2 B4 103.2(5) . . ?
B6 B2 H2 116(4) . . ?
B7 B2 B3 105.7(5) . . ?
B7 B2 B4 60.3(6) . . ?
B7 B2 B6 110.2(5) . . ?
B7 B2 H2 129(3) . . ?
B10 B2 B3 104.9(7) . . ?
B10 B2 B4 110.2(7) . . ?
B10 B2 B6 59.6(8) . . ?
B10 B2 B7 65.3(8) . . ?
B10 B2 H2 121.9(9) . . ?
B2 B3 H3 119.6 . . ?
B4 B3 B2 63.4(5) . . ?
B4 B3 H3 118.2 . . ?
B4 B3 B8 61.0(5) . . ?
B4 B3 B9 106.8(6) . . ?
B6 B3 B2 63.1(7) . . ?
B6 B3 H3 119.7 . . ?
B6 B3 B4 114.4(8) . . ?
B6 B3 B8 105.4(7) . . ?
B6 B3 B9 58.9(5) . . ?
B8 B3 B2 108.4(6) . . ?
B8 B3 H3 124.5 . . ?
B8 B3 B9 55.1(5) . . ?
B9 B3 B2 107.3(7) . . ?
B9 B3 H3 125.2 . . ?
B2 B4 H4A 122.9 . . ?
B3 B4 B2 60.2(5) . . ?
B3 B4 H4A 121.6 . . ?
B3 B4 C12 107.8(5) . . ?
B3 B4 B7 106.1(8) . . ?
B3 B4 B8 60.0(5) . . ?
C12 B4 B2 108.2(5) . . ?
C12 B4 H4A 120.9 . . ?
C12 B4 B7 62.8(5) . . ?
B7 B4 B2 57.1(6) . . ?
B7 B4 H4A 123.1 . . ?
B8 B4 B2 105.3(6) . . ?
B8 B4 H4A 124.6 . . ?
B8 B4 C12 56.8(5) . . ?
B8 B4 B7 104.6(6) . . ?
C2 B5 H5A 119.8 . . ?
C2 B5 B6 110.5(7) . . ?
C2 B5 B10 108.5(11) . . ?
B1 B5 C2 62.8(7) . . ?
B1 B5 H5A 119.3 . . ?
B1 B5 B6 110.0(10) . . ?
B1 B5 B9 112.6(10) . . ?
B1 B5 B10 59.1(10) . . ?
B6 B5 H5A 120.8 . . ?
B9 B5 C2 61.8(6) . . ?
B9 B5 H5A 119.9 . . ?
B9 B5 B6 60.6(7) . . ?
B9 B5 B10 108.2(9) . . ?
B10 B5 H5A 123.0 . . ?
B10 B5 B6 59.8(8) . . ?
B2 B6 H6A 123.2 . . ?
B3 B6 B2 60.7(4) . . ?
B3 B6 B5 107.2(7) . . ?
B3 B6 H6A 120.7 . . ?
B3 B6 B9 63.0(6) . . ?
B3 B6 B10 105.5(8) . . ?
B5 B6 B2 104.6(8) . . ?
B5 B6 H6A 123.7 . . ?
B9 B6 B2 108.5(6) . . ?
B9 B6 B5 56.8(6) . . ?
B9 B6 H6A 121.7 . . ?
B9 B6 B10 105.3(7) . . ?
B10 B6 B2 55.9(7) . . ?
B10 B6 B5 60.0(8) . . ?
B10 B6 H6A 124.4 . . ?
C2 C12 B1 52.7(4) . . ?
C2 C12 B4 109.4(5) . . ?
C2 C12 H12 123.0 . . ?
C2 C12 B7 103.7(6) . . ?
B1 C12 H12 130.5 . . ?
B4 C12 B1 101.5(6) . . ?
B4 C12 H12 121.0 . . ?
B4 C12 B7 59.8(5) . . ?
B7 C12 B1 57.1(6) . . ?
B7 C12 H12 123.1 . . ?
B8 C12 C2 60.1(5) . . ?
B8 C12 B1 97.0(6) . . ?
B8 C12 B4 61.5(5) . . ?
B8 C12 H12 124.2 . . ?
B8 C12 B7 105.8(6) . . ?
B1 B7 H7A 124.6 . . ?
B2 B7 B1 99.3(8) . . ?
B2 B7 B4 62.6(4) . . ?
B2 B7 C12 108.3(5) . . ?
B2 B7 H7A 124.4 . . ?
B2 B7 B10 55.7(6) . . ?
B4 B7 B1 106.9(7) . . ?
B4 B7 C12 57.4(5) . . ?
B4 B7 H7A 122.1 . . ?
B4 B7 B10 104.7(8) . . ?
C12 B7 B1 66.8(6) . . ?
C12 B7 H7A 119.0 . . ?
B10 B7 B1 52.0(7) . . ?
B10 B7 C12 107.0(7) . . ?
B10 B7 H7A 126.5 . . ?
C2 B8 B3 112.6(8) . . ?
C2 B8 B4 110.7(6) . . ?
C2 B8 H8 119.5 . . ?
B3 B8 B4 59.0(5) . . ?
B3 B8 H8 119.7 . . ?
B4 B8 H8 120.9 . . ?
C12 B8 C2 61.5(5) . . ?
C12 B8 B3 111.1(7) . . ?
C12 B8 B4 61.7(5) . . ?
C12 B8 H8 119.0 . . ?
B9 B8 C2 62.6(6) . . ?
B9 B8 B3 64.1(6) . . ?
B9 B8 B4 112.6(8) . . ?
B9 B8 C12 114.3(8) . . ?
B9 B8 H8 116.9 . . ?
C2 B9 B3 108.5(5) . . ?
C2 B9 H9 120.3 . . ?
B3 B9 H9 122.8 . . ?
B5 B9 C2 61.0(8) . . ?
B5 B9 B3 108.0(9) . . ?
B5 B9 B6 62.6(7) . . ?
B5 B9 H9 120.3 . . ?
B6 B9 C2 111.5(7) . . ?
B6 B9 B3 58.1(6) . . ?
B6 B9 H9 120.2 . . ?
B8 B9 C2 60.6(5) . . ?
B8 B9 B3 60.8(6) . . ?
B8 B9 B5 109.9(10) . . ?
B8 B9 B6 109.5(7) . . ?
B8 B9 H9 120.6 . . ?
B1 B10 B2 112.8(12) . . ?
B1 B10 B5 53.9(7) . . ?
B1 B10 B6 105.8(10) . . ?
B1 B10 B7 64.9(9) . . ?
B1 B10 H10 121.7 . . ?
B2 B10 B5 111.5(10) . . ?
B2 B10 B6 64.5(7) . . ?
B2 B10 B7 59.0(8) . . ?
B2 B10 H10 117.6 . . ?
B5 B10 B7 106.2(9) . . ?
B5 B10 H10 124.0 . . ?
B6 B10 B5 60.1(8) . . ?
B6 B10 B7 109.2(9) . . ?
B6 B10 H10 121.0 . . ?
B7 B10 H10 121.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 O1 C3 0.0(3) . . . . ?
Pd1 P1 C4 C9 154.2(3) . . . . ?
Pd1 P1 C4 C10 30.2(4) . . . . ?
Pd1 P1 C6 C8 -41.0(3) . . . . ?
Pd1 P1 C6 C11 -167.4(3) . . . . ?
Pd1 C1 C3 O1 -0.7(5) . . . . ?
Pd1 C1 C3 C5 179.0(3) . . . . ?
Pd1 C2 B1 B5 -105.2(7) . . . . ?
Pd1 C2 B1 C12 116.8(6) . . . . ?
Pd1 C2 B1 B7 143.9(6) . . . . ?
Pd1 C2 B1 B10 -149.8(9) . . . . ?
Pd1 C2 B5 B1 113.3(7) . . . . ?
Pd1 C2 B5 B6 -144.1(7) . . . . ?
Pd1 C2 B5 B9 -106.7(5) . . . . ?
Pd1 C2 B5 B10 152.0(7) . . . . ?
Pd1 C2 C12 B1 -122.0(6) . . . . ?
Pd1 C2 C12 B4 148.2(4) . . . . ?
Pd1 C2 C12 B7 -149.4(4) . . . . ?
Pd1 C2 C12 B8 110.1(5) . . . . ?
Pd1 C2 B8 B3 148.0(5) . . . . ?
Pd1 C2 B8 B4 -148.1(5) . . . . ?
Pd1 C2 B8 C12 -109.5(5) . . . . ?
Pd1 C2 B8 B9 106.5(6) . . . . ?
Pd1 C2 B9 B3 -149.1(5) . . . . ?
Pd1 C2 B9 B5 110.2(7) . . . . ?
Pd1 C2 B9 B6 148.7(5) . . . . ?
Pd1 C2 B9 B8 -110.3(4) . . . . ?
P1 O1 C3 C1 0.4(5) . . . . ?
P1 O1 C3 C5 -179.3(3) . . . . ?
O1 P1 C4 C9 39.3(4) . . . . ?
O1 P1 C4 C10 -84.7(3) . . . . ?
O1 P1 C6 C8 73.3(3) . . . . ?
O1 P1 C6 C11 -53.1(4) . . . . ?
O1 C3 C5 C7 -179.8(5) . . . . ?
C1 C3 C5 C7 0.5(7) . . . . ?
C2 B1 B5 B6 -103.4(8) . . . . ?
C2 B1 B5 B9 -37.9(8) . . . . ?
C2 B1 B5 B10 -136.3(9) . . . . ?
C2 B1 B7 B2 79.9(9) . . . . ?
C2 B1 B7 B4 15.8(12) . . . . ?
C2 B1 B7 C12 -26.1(7) . . . . ?
C2 B1 B7 B10 111.5(11) . . . . ?
C2 B1 B10 B2 -57.4(16) . . . . ?
C2 B1 B10 B5 43.2(9) . . . . ?
C2 B1 B10 B6 11.1(16) . . . . ?
C2 B1 B10 B7 -93.0(11) . . . . ?
C2 B5 B6 B2 -65.0(11) . . . . ?
C2 B5 B6 B3 -1.7(13) . . . . ?
C2 B5 B6 B9 37.9(8) . . . . ?
C2 B5 B6 B10 -100.0(12) . . . . ?
C2 B5 B9 B3 -101.7(6) . . . . ?
C2 B5 B9 B6 -139.2(7) . . . . ?
C2 B5 B9 B8 -37.0(7) . . . . ?
C2 B5 B10 B1 -40.4(9) . . . . ?
C2 B5 B10 B2 62.8(14) . . . . ?
C2 B5 B10 B6 103.4(9) . . . . ?
C2 B5 B10 B7 0.3(12) . . . . ?
C2 C12 B7 B1 25.9(7) . . . . ?
C2 C12 B7 B2 -66.6(7) . . . . ?
C2 C12 B7 B4 -104.7(5) . . . . ?
C2 C12 B7 B10 -7.9(8) . . . . ?
C2 C12 B8 B3 105.1(8) . . . . ?
C2 C12 B8 B4 138.5(6) . . . . ?
C2 C12 B8 B9 35.0(6) . . . . ?
C2 B8 B9 B3 137.2(6) . . . . ?
C2 B8 B9 B5 37.2(7) . . . . ?
C2 B8 B9 B6 104.2(8) . . . . ?
C3 C1 C3 O1 178.8(2) 12_655 . . . ?
C3 C1 C3 C5 -1.5(7) 12_655 . . . ?
C3 C5 C7 C5 0.6(10) . . . 12_655 ?
C4 P1 O1 C3 124.8(3) . . . . ?
C4 P1 C6 C8 -180.0(3) . . . . ?
C4 P1 C6 C11 53.6(4) . . . . ?
C6 P1 O1 C3 -122.8(3) . . . . ?
C6 P1 C4 C9 -67.8(4) . . . . ?
C6 P1 C4 C10 168.2(3) . . . . ?
B1 C2 B5 B6 102.6(11) . . . . ?
B1 C2 B5 B9 140.0(9) . . . . ?
B1 C2 B5 B10 38.7(9) . . . . ?
B1 C2 C12 B4 -89.8(8) . . . . ?
B1 C2 C12 B7 -27.4(7) . . . . ?
B1 C2 C12 B8 -127.9(6) . . . . ?
B1 C2 B8 B3 -48.4(12) . . . . ?
B1 C2 B8 B4 15.6(11) . . . . ?
B1 C2 B8 C12 54.1(8) . . . . ?
B1 C2 B8 B9 -89.9(9) . . . . ?
B1 C2 B9 B3 69.0(9) . . . . ?
B1 C2 B9 B5 -31.8(8) . . . . ?
B1 C2 B9 B6 6.8(9) . . . . ?
B1 C2 B9 B8 107.7(7) . . . . ?
B1 B5 B6 B2 2.4(11) . . . . ?
B1 B5 B6 B3 65.8(12) . . . . ?
B1 B5 B6 B9 105.3(10) . . . . ?
B1 B5 B6 B10 -32.6(11) . . . . ?
B1 B5 B9 C2 38.3(9) . . . . ?
B1 B5 B9 B3 -63.4(12) . . . . ?
B1 B5 B9 B6 -101.0(11) . . . . ?
B1 B5 B9 B8 1.3(14) . . . . ?
B1 B5 B10 B2 103.2(14) . . . . ?
B1 B5 B10 B6 143.8(11) . . . . ?
B1 B5 B10 B7 40.7(10) . . . . ?
B1 C12 B7 B2 -92.4(9) . . . . ?
B1 C12 B7 B4 -130.6(7) . . . . ?
B1 C12 B7 B10 -33.8(8) . . . . ?
B1 C12 B8 C2 -39.2(4) . . . . ?
B1 C12 B8 B3 65.8(8) . . . . ?
B1 C12 B8 B4 99.3(6) . . . . ?
B1 C12 B8 B9 -4.3(7) . . . . ?
B1 B7 B10 B2 -141.2(10) . . . . ?
B1 B7 B10 B5 -35.6(8) . . . . ?
B1 B7 B10 B6 -99.0(10) . . . . ?
B2 B3 B4 C12 101.2(6) . . . . ?
B2 B3 B4 B7 35.2(5) . . . . ?
B2 B3 B4 B8 133.0(6) . . . . ?
B2 B3 B6 B5 -97.4(9) . . . . ?
B2 B3 B6 B9 -134.1(6) . . . . ?
B2 B3 B6 B10 -34.6(6) . . . . ?
B2 B3 B8 C2 57.8(8) . . . . ?
B2 B3 B8 B4 -43.5(6) . . . . ?
B2 B3 B8 C12 -9.1(10) . . . . ?
B2 B3 B8 B9 98.6(8) . . . . ?
B2 B3 B9 C2 -62.1(8) . . . . ?
B2 B3 B9 B5 2.5(10) . . . . ?
B2 B3 B9 B6 42.1(8) . . . . ?
B2 B3 B9 B8 -100.8(7) . . . . ?
B2 B4 C12 C2 59.3(7) . . . . ?
B2 B4 C12 B1 4.9(7) . . . . ?
B2 B4 C12 B7 -35.7(7) . . . . ?
B2 B4 C12 B8 96.7(7) . . . . ?
B2 B4 B7 B1 91.9(9) . . . . ?
B2 B4 B7 C12 138.7(6) . . . . ?
B2 B4 B7 B10 37.7(6) . . . . ?
B2 B4 B8 C2 -63.6(8) . . . . ?
B2 B4 B8 B3 41.1(6) . . . . ?
B2 B4 B8 C12 -102.0(6) . . . . ?
B2 B4 B8 B9 4.4(9) . . . . ?
B2 B6 B9 C2 57.7(9) . . . . ?
B2 B6 B9 B3 -41.3(6) . . . . ?
B2 B6 B9 B5 95.6(9) . . . . ?
B2 B6 B9 B8 -7.4(11) . . . . ?
B2 B6 B10 B1 -108.1(13) . . . . ?
B2 B6 B10 B5 -137.8(9) . . . . ?
B2 B6 B10 B7 -39.7(7) . . . . ?
B2 B7 B10 B1 141.2(10) . . . . ?
B2 B7 B10 B5 105.6(11) . . . . ?
B2 B7 B10 B6 42.3(6) . . . . ?
B3 B2 B4 C12 -100.5(6) . . . . ?
B3 B2 B4 B7 -138.7(6) . . . . ?
B3 B2 B4 B8 -41.0(6) . . . . ?
B3 B2 B6 B5 101.8(7) . . . . ?
B3 B2 B6 B9 42.4(7) . . . . ?
B3 B2 B6 B10 138.7(7) . . . . ?
B3 B2 B7 B1 -69.5(8) . . . . ?
B3 B2 B7 B4 34.8(5) . . . . ?
B3 B2 B7 C12 -1.0(9) . . . . ?
B3 B2 B7 B10 -99.5(8) . . . . ?
B3 B2 B10 B1 62.7(15) . . . . ?
B3 B2 B10 B5 4.2(15) . . . . ?
B3 B2 B10 B6 -34.6(7) . . . . ?
B3 B2 B10 B7 100.7(7) . . . . ?
B3 B4 C12 C2 -4.4(9) . . . . ?
B3 B4 C12 B1 -58.7(8) . . . . ?
B3 B4 C12 B7 -99.3(9) . . . . ?
B3 B4 C12 B8 33.1(8) . . . . ?
B3 B4 B7 B1 55.3(10) . . . . ?
B3 B4 B7 B2 -36.6(5) . . . . ?
B3 B4 B7 C12 102.1(6) . . . . ?
B3 B4 B7 B10 1.1(9) . . . . ?
B3 B4 B8 C2 -104.7(9) . . . . ?
B3 B4 B8 C12 -143.1(8) . . . . ?
B3 B4 B8 B9 -36.7(8) . . . . ?
B3 B6 B9 C2 99.0(6) . . . . ?
B3 B6 B9 B5 136.9(9) . . . . ?
B3 B6 B9 B8 34.0(8) . . . . ?
B3 B6 B10 B1 -71.4(11) . . . . ?
B3 B6 B10 B2 36.7(6) . . . . ?
B3 B6 B10 B5 -101.1(8) . . . . ?
B3 B6 B10 B7 -3.0(9) . . . . ?
B3 B8 B9 C2 -137.2(6) . . . . ?
B3 B8 B9 B5 -100.0(9) . . . . ?
B3 B8 B9 B6 -32.9(8) . . . . ?
B4 B2 B3 B6 140.6(6) . . . . ?
B4 B2 B3 B8 42.4(6) . . . . ?
B4 B2 B3 B9 100.5(6) . . . . ?
B4 B2 B6 B3 -32.9(5) . . . . ?
B4 B2 B6 B5 68.9(8) . . . . ?
B4 B2 B6 B9 9.6(9) . . . . ?
B4 B2 B6 B10 105.8(8) . . . . ?
B4 B2 B7 B1 -104.3(7) . . . . ?
B4 B2 B7 C12 -35.8(6) . . . . ?
B4 B2 B7 B10 -134.3(7) . . . . ?
B4 B2 B10 B1 3.5(16) . . . . ?
B4 B2 B10 B5 -55.1(15) . . . . ?
B4 B2 B10 B6 -93.8(8) . . . . ?
B4 B2 B10 B7 41.5(8) . . . . ?
B4 B3 B6 B2 38.5(6) . . . . ?
B4 B3 B6 B5 -58.9(10) . . . . ?
B4 B3 B6 B9 -95.6(7) . . . . ?
B4 B3 B6 B10 4.0(8) . . . . ?
B4 B3 B8 C2 101.3(7) . . . . ?
B4 B3 B8 C12 34.5(7) . . . . ?
B4 B3 B8 B9 142.2(8) . . . . ?
B4 B3 B9 C2 4.5(10) . . . . ?
B4 B3 B9 B5 69.2(10) . . . . ?
B4 B3 B9 B6 108.8(9) . . . . ?
B4 B3 B9 B8 -34.1(8) . . . . ?
B4 C12 B7 B1 130.6(7) . . . . ?
B4 C12 B7 B2 38.1(5) . . . . ?
B4 C12 B7 B10 96.8(8) . . . . ?
B4 C12 B8 C2 -138.5(6) . . . . ?
B4 C12 B8 B3 -33.4(7) . . . . ?
B4 C12 B8 B9 -103.6(8) . . . . ?
B4 B7 B10 B1 100.2(8) . . . . ?
B4 B7 B10 B2 -41.1(6) . . . . ?
B4 B7 B10 B5 64.6(10) . . . . ?
B4 B7 B10 B6 1.2(10) . . . . ?
B4 B8 B9 C2 -102.4(7) . . . . ?
B4 B8 B9 B3 34.7(7) . . . . ?
B4 B8 B9 B5 -65.2(11) . . . . ?
B4 B8 B9 B6 1.8(11) . . . . ?
B5 C2 B1 C12 -137.9(7) . . . . ?
B5 C2 B1 B7 -110.9(10) . . . . ?
B5 C2 B1 B10 -44.6(11) . . . . ?
B5 C2 C12 B1 36.0(7) . . . . ?
B5 C2 C12 B4 -53.8(9) . . . . ?
B5 C2 C12 B7 8.6(8) . . . . ?
B5 C2 C12 B8 -91.9(8) . . . . ?
B5 C2 B8 B3 7.3(11) . . . . ?
B5 C2 B8 B4 71.3(11) . . . . ?
B5 C2 B8 C12 109.8(8) . . . . ?
B5 C2 B8 B9 -34.2(9) . . . . ?
B5 C2 B9 B3 100.7(11) . . . . ?
B5 C2 B9 B6 38.5(9) . . . . ?
B5 C2 B9 B8 139.5(9) . . . . ?
B5 B1 B7 B2 12.8(12) . . . . ?
B5 B1 B7 B4 -51.3(13) . . . . ?
B5 B1 B7 C12 -93.3(11) . . . . ?
B5 B1 B7 B10 44.4(11) . . . . ?
B5 B1 B10 B2 -100.7(13) . . . . ?
B5 B1 B10 B6 -32.1(10) . . . . ?
B5 B1 B10 B7 -136.3(9) . . . . ?
B5 B6 B9 C2 -37.9(9) . . . . ?
B5 B6 B9 B3 -136.9(9) . . . . ?
B5 B6 B9 B8 -103.0(12) . . . . ?
B5 B6 B10 B1 29.7(9) . . . . ?
B5 B6 B10 B2 137.8(9) . . . . ?
B5 B6 B10 B7 98.1(9) . . . . ?
B6 B2 B3 B4 -140.6(6) . . . . ?
B6 B2 B3 B8 -98.3(8) . . . . ?
B6 B2 B3 B9 -40.1(6) . . . . ?
B6 B2 B4 B3 32.8(6) . . . . ?
B6 B2 B4 C12 -67.8(7) . . . . ?
B6 B2 B4 B7 -106.0(6) . . . . ?
B6 B2 B4 B8 -8.2(7) . . . . ?
B6 B2 B7 B1 -10.3(8) . . . . ?
B6 B2 B7 B4 94.0(6) . . . . ?
B6 B2 B7 C12 58.2(8) . . . . ?
B6 B2 B7 B10 -40.3(7) . . . . ?
B6 B2 B10 B1 97.3(12) . . . . ?
B6 B2 B10 B5 38.7(10) . . . . ?
B6 B2 B10 B7 135.3(7) . . . . ?
B6 B3 B4 B2 -38.4(6) . . . . ?
B6 B3 B4 C12 62.8(9) . . . . ?
B6 B3 B4 B7 -3.2(8) . . . . ?
B6 B3 B4 B8 94.6(7) . . . . ?
B6 B3 B8 C2 -8.5(9) . . . . ?
B6 B3 B8 B4 -109.8(8) . . . . ?
B6 B3 B8 C12 -75.3(9) . . . . ?
B6 B3 B8 B9 32.4(7) . . . . ?
B6 B3 B9 C2 -104.2(8) . . . . ?
B6 B3 B9 B5 -39.6(8) . . . . ?
B6 B3 B9 B8 -142.9(9) . . . . ?
B6 B5 B9 C2 139.2(7) . . . . ?
B6 B5 B9 B3 37.6(7) . . . . ?
B6 B5 B9 B8 102.2(8) . . . . ?
B6 B5 B10 B1 -143.8(11) . . . . ?
B6 B5 B10 B2 -40.6(10) . . . . ?
B6 B5 B10 B7 -103.1(10) . . . . ?
C12 C2 B1 B5 137.9(7) . . . . ?
C12 C2 B1 B7 27.0(8) . . . . ?
C12 C2 B1 B10 93.3(12) . . . . ?
C12 C2 B5 B1 -44.7(8) . . . . ?
C12 C2 B5 B6 57.9(12) . . . . ?
C12 C2 B5 B9 95.3(7) . . . . ?
C12 C2 B5 B10 -5.9(11) . . . . ?
C12 C2 B8 B3 -102.5(7) . . . . ?
C12 C2 B8 B4 -38.5(6) . . . . ?
C12 C2 B8 B9 -144.0(7) . . . . ?
C12 C2 B9 B3 -7.2(8) . . . . ?
C12 C2 B9 B5 -107.9(7) . . . . ?
C12 C2 B9 B6 -69.4(7) . . . . ?
C12 C2 B9 B8 31.6(6) . . . . ?
C12 B1 B5 C2 34.1(5) . . . . ?
C12 B1 B5 B6 -69.3(10) . . . . ?
C12 B1 B5 B9 -3.8(12) . . . . ?
C12 B1 B5 B10 -102.2(10) . . . . ?
C12 B1 B7 B2 106.0(5) . . . . ?
C12 B1 B7 B4 41.9(6) . . . . ?
C12 B1 B7 B10 137.6(9) . . . . ?
C12 B1 B10 B2 -0.2(15) . . . . ?
C12 B1 B10 B5 100.4(9) . . . . ?
C12 B1 B10 B6 68.3(12) . . . . ?
C12 B1 B10 B7 -35.8(7) . . . . ?
C12 B4 B7 B1 -46.8(7) . . . . ?
C12 B4 B7 B2 -138.7(6) . . . . ?
C12 B4 B7 B10 -101.0(7) . . . . ?
C12 B4 B8 C2 38.5(6) . . . . ?
C12 B4 B8 B3 143.1(8) . . . . ?
C12 B4 B8 B9 106.4(9) . . . . ?
C12 B7 B10 B1 40.4(9) . . . . ?
C12 B7 B10 B2 -100.9(6) . . . . ?
C12 B7 B10 B5 4.8(11) . . . . ?
C12 B7 B10 B6 -58.6(9) . . . . ?
C12 B8 B9 C2 -34.5(6) . . . . ?
C12 B8 B9 B3 102.6(8) . . . . ?
C12 B8 B9 B5 2.7(11) . . . . ?
C12 B8 B9 B6 69.7(10) . . . . ?
B7 B1 B5 C2 93.6(10) . . . . ?
B7 B1 B5 B6 -9.7(14) . . . . ?
B7 B1 B5 B9 55.8(14) . . . . ?
B7 B1 B5 B10 -42.6(10) . . . . ?
B7 B1 B10 B2 35.6(10) . . . . ?
B7 B1 B10 B5 136.3(9) . . . . ?
B7 B1 B10 B6 104.1(10) . . . . ?
B7 B2 B3 B4 -36.5(7) . . . . ?
B7 B2 B3 B6 104.1(6) . . . . ?
B7 B2 B3 B8 5.8(9) . . . . ?
B7 B2 B3 B9 64.0(8) . . . . ?
B7 B2 B4 B3 138.7(6) . . . . ?
B7 B2 B4 C12 38.2(6) . . . . ?
B7 B2 B4 B8 97.7(7) . . . . ?
B7 B2 B6 B3 -95.7(6) . . . . ?
B7 B2 B6 B5 6.0(9) . . . . ?
B7 B2 B6 B9 -53.3(9) . . . . ?
B7 B2 B6 B10 43.0(8) . . . . ?
B7 B2 B10 B1 -38.0(11) . . . . ?
B7 B2 B10 B5 -96.5(12) . . . . ?
B7 B2 B10 B6 -135.3(7) . . . . ?
B7 B4 C12 C2 94.9(7) . . . . ?
B7 B4 C12 B1 40.6(6) . . . . ?
B7 B4 C12 B8 132.4(8) . . . . ?
B7 B4 B8 C2 -4.3(10) . . . . ?
B7 B4 B8 B3 100.4(9) . . . . ?
B7 B4 B8 C12 -42.8(7) . . . . ?
B7 B4 B8 B9 63.7(10) . . . . ?
B7 C12 B8 C2 -97.0(6) . . . . ?
B7 C12 B8 B3 8.1(10) . . . . ?
B7 C12 B8 B4 41.6(7) . . . . ?
B7 C12 B8 B9 -62.0(9) . . . . ?
B8 C2 B1 B5 91.9(9) . . . . ?
B8 C2 B1 C12 -46.0(6) . . . . ?
B8 C2 B1 B7 -19.0(12) . . . . ?
B8 C2 B1 B10 47.3(16) . . . . ?
B8 C2 B5 B1 -105.9(8) . . . . ?
B8 C2 B5 B6 -3.3(13) . . . . ?
B8 C2 B5 B9 34.0(8) . . . . ?
B8 C2 B5 B10 -67.2(11) . . . . ?
B8 C2 C12 B1 127.9(6) . . . . ?
B8 C2 C12 B4 38.1(6) . . . . ?
B8 C2 C12 B7 100.5(6) . . . . ?
B8 C2 B9 B3 -38.7(7) . . . . ?
B8 C2 B9 B5 -139.5(9) . . . . ?
B8 C2 B9 B6 -100.9(7) . . . . ?
B8 B3 B4 B2 -133.0(6) . . . . ?
B8 B3 B4 C12 -31.8(7) . . . . ?
B8 B3 B4 B7 -97.9(7) . . . . ?
B8 B3 B6 B2 103.2(6) . . . . ?
B8 B3 B6 B5 5.8(10) . . . . ?
B8 B3 B6 B9 -30.9(7) . . . . ?
B8 B3 B6 B10 68.7(8) . . . . ?
B8 B3 B9 C2 38.6(6) . . . . ?
B8 B3 B9 B5 103.3(10) . . . . ?
B8 B3 B9 B6 142.9(9) . . . . ?
B8 B4 C12 C2 -37.5(6) . . . . ?
B8 B4 C12 B1 -91.8(7) . . . . ?
B8 B4 C12 B7 -132.4(8) . . . . ?
B8 B4 B7 B1 -7.1(11) . . . . ?
B8 B4 B7 B2 -99.0(6) . . . . ?
B8 B4 B7 C12 39.7(6) . . . . ?
B8 B4 B7 B10 -61.3(9) . . . . ?
B8 C12 B7 B1 88.2(8) . . . . ?
B8 C12 B7 B2 -4.3(9) . . . . ?
B8 C12 B7 B4 -42.4(7) . . . . ?
B8 C12 B7 B10 54.4(9) . . . . ?
B9 C2 B1 B5 33.4(8) . . . . ?
B9 C2 B1 C12 -104.5(4) . . . . ?
B9 C2 B1 B7 -77.5(9) . . . . ?
B9 C2 B1 B10 -11.2(13) . . . . ?
B9 C2 B5 B1 -140.0(9) . . . . ?
B9 C2 B5 B6 -37.4(8) . . . . ?
B9 C2 B5 B10 -101.2(10) . . . . ?
B9 C2 C12 B1 97.0(7) . . . . ?
B9 C2 C12 B4 7.2(7) . . . . ?
B9 C2 C12 B7 69.6(6) . . . . ?
B9 C2 C12 B8 -30.9(6) . . . . ?
B9 C2 B8 B3 41.5(6) . . . . ?
B9 C2 B8 B4 105.5(8) . . . . ?
B9 C2 B8 C12 144.0(7) . . . . ?
B9 B3 B4 B2 -101.3(8) . . . . ?
B9 B3 B4 C12 -0.1(10) . . . . ?
B9 B3 B4 B7 -66.1(8) . . . . ?
B9 B3 B4 B8 31.7(7) . . . . ?
B9 B3 B6 B2 134.1(6) . . . . ?
B9 B3 B6 B5 36.7(8) . . . . ?
B9 B3 B6 B10 99.5(7) . . . . ?
B9 B3 B8 C2 -40.9(6) . . . . ?
B9 B3 B8 B4 -142.2(8) . . . . ?
B9 B3 B8 C12 -107.7(9) . . . . ?
B9 B5 B6 B2 -102.9(7) . . . . ?
B9 B5 B6 B3 -39.6(8) . . . . ?
B9 B5 B6 B10 -137.9(10) . . . . ?
B9 B5 B10 B1 -105.9(12) . . . . ?
B9 B5 B10 B2 -2.7(16) . . . . ?
B9 B5 B10 B6 37.9(9) . . . . ?
B9 B5 B10 B7 -65.2(13) . . . . ?
B9 B6 B10 B1 -5.8(13) . . . . ?
B9 B6 B10 B2 102.3(7) . . . . ?
B9 B6 B10 B5 -35.5(8) . . . . ?
B9 B6 B10 B7 62.6(9) . . . . ?
B10 B1 B5 C2 136.3(9) . . . . ?
B10 B1 B5 B6 32.9(10) . . . . ?
B10 B1 B5 B9 98.4(12) . . . . ?
B10 B1 B7 B2 -31.6(8) . . . . ?
B10 B1 B7 B4 -95.7(10) . . . . ?
B10 B1 B7 C12 -137.6(9) . . . . ?
B10 B2 B3 B4 -104.6(10) . . . . ?
B10 B2 B3 B6 36.1(9) . . . . ?
B10 B2 B3 B8 -62.2(12) . . . . ?
B10 B2 B3 B9 -4.0(11) . . . . ?
B10 B2 B4 B3 94.9(10) . . . . ?
B10 B2 B4 C12 -5.7(11) . . . . ?
B10 B2 B4 B7 -43.9(9) . . . . ?
B10 B2 B4 B8 53.9(11) . . . . ?
B10 B2 B6 B3 -138.7(7) . . . . ?
B10 B2 B6 B5 -36.9(8) . . . . ?
B10 B2 B6 B9 -96.3(9) . . . . ?
B10 B2 B7 B1 30.0(8) . . . . ?
B10 B2 B7 B4 134.3(7) . . . . ?
B10 B2 B7 C12 98.5(8) . . . . ?
B10 B5 B6 B2 35.1(8) . . . . ?
B10 B5 B6 B3 98.4(9) . . . . ?
B10 B5 B6 B9 137.9(10) . . . . ?
B10 B5 B9 C2 101.7(12) . . . . ?
B10 B5 B9 B3 0.0(13) . . . . ?
B10 B5 B9 B6 -37.6(9) . . . . ?
B10 B5 B9 B8 64.6(13) . . . . ?
B10 B6 B9 C2 -0.9(10) . . . . ?
B10 B6 B9 B3 -99.9(9) . . . . ?
B10 B6 B9 B5 37.0(10) . . . . ?
B10 B6 B9 B8 -66.0(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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.671
####################################################################### 
# 
# 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_cbl-20180409pt
_database_code_depnum_ccdc_archive 'CCDC 1938592'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 O2 P2 Pt'
_chemical_formula_sum            'C24 H36 O2 P2 Pt'
_chemical_formula_weight         613.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 C1 H1 P1 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.4272(3)
_cell_length_b                   16.7958(4)
_cell_length_c                   9.4851(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.887(4)
_cell_angle_gamma                90
_cell_volume                     1236.84(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5651
_cell_measurement_temperature    295.02(10)
_cell_measurement_theta_max      27.8280
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   0.389
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11328
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.631
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  44.00   1.00    3.95    --   10.83 -24.00  -3.00  111
  2  ω    -23.00  89.00   1.00    3.95    --   10.83  24.00 161.00  112
  3  ω    -20.00  52.00   1.00    3.95    --   10.83 -99.00 -30.00   72
  4  ω    -18.00  25.00   1.00    3.95    --  -11.77 -99.00-180.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0531592000
_diffrn_orient_matrix_UB_12      0.0022079000
_diffrn_orient_matrix_UB_13      0.0790898000
_diffrn_orient_matrix_UB_21      -0.0718815000
_diffrn_orient_matrix_UB_22      0.0122174000
_diffrn_orient_matrix_UB_23      0.0158544000
_diffrn_orient_matrix_UB_31      -0.0188290000
_diffrn_orient_matrix_UB_32      -0.0403685000
_diffrn_orient_matrix_UB_33      0.0092364000
_diffrn_oxdiff_digest_frames     
;
0111429492ab79dd5883600b18899e262500028270e
;
_diffrn_oxdiff_digest_hkl        
;
014b01244a554eed0bb78a1ec2448ad1be5cca
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2595
_reflns_number_total             3043
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.061
_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)+(0.0211P)²+0.5873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C3(H3), C13(H13), C4(H4), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pt1 Pt 0.50792(2) 0.750000 0.25705(2) 0.02901(7) Uani 1 2 d S T P . .
P1 P 0.52765(13) 0.61844(5) 0.22536(11) 0.0358(2) Uani 1 1 d . . . . .
O1 O 0.6442(4) 0.60862(13) 0.1204(3) 0.0447(7) Uani 1 1 d . . . . .
C1 C 0.6425(6) 0.750000 0.1223(5) 0.0292(10) Uani 1 2 d S T P . .
C11 C 0.3713(6) 0.750000 0.4040(5) 0.0283(10) Uani 1 2 d S T P . .
C2 C 0.6925(5) 0.67961(19) 0.0724(4) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.1966(8) 0.750000 0.3476(6) 0.0433(13) Uani 1 2 d S T P . .
H12 H 0.135629 0.750000 0.242184 0.052 Uiso 1 2 calc RS T P . .
C16 C 0.4579(8) 0.750000 0.5585(6) 0.0420(13) Uani 1 2 d S T P . .
H16 H 0.577652 0.750000 0.599468 0.050 Uiso 1 2 calc RS T P . .
C5 C 0.3315(6) 0.5661(2) 0.1075(5) 0.0467(10) Uani 1 1 d . . . . .
H5 H 0.363322 0.516546 0.070411 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6443(6) 0.5558(2) 0.3902(5) 0.0451(10) Uani 1 1 d . . . . .
H8 H 0.575924 0.554178 0.453388 0.054 Uiso 1 1 calc R . . . .
C3 C 0.7836(5) 0.6784(2) -0.0200(5) 0.0431(9) Uani 1 1 d . . . . .
H3 H 0.815131 0.630352 -0.050481 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1060(8) 0.750000 0.4426(7) 0.0469(14) Uani 1 2 d S T P . .
H13 H -0.013748 0.750000 0.400971 0.056 Uiso 1 2 calc RS T P . .
C4 C 0.8277(7) 0.750000 -0.0667(6) 0.0424(13) Uani 1 2 d S T P . .
H4 H 0.887893 0.750000 -0.130678 0.051 Uiso 1 2 calc RS T P . .
C14 C 0.1956(9) 0.750000 0.5997(7) 0.0488(15) Uani 1 2 d S T P . .
H14 H 0.136939 0.750000 0.664908 0.059 Uiso 1 2 calc RS T P . .
C15 C 0.3705(8) 0.750000 0.6570(6) 0.0484(14) Uani 1 2 d S T P . .
H15 H 0.432298 0.750000 0.762365 0.058 Uiso 1 2 calc RS T P . .
C6 C 0.2300(6) 0.6182(3) -0.0301(5) 0.0617(12) Uani 1 1 d . . . . .
H6A H 0.194241 0.666005 0.004609 0.093 Uiso 1 1 calc GR . . . .
H6B H 0.130395 0.589643 -0.096838 0.093 Uiso 1 1 calc GR . . . .
H6C H 0.301510 0.631598 -0.084402 0.093 Uiso 1 1 calc GR . . . .
C7 C 0.2235(6) 0.5454(2) 0.1999(5) 0.0599(12) Uani 1 1 d . . . . .
H7A H 0.285496 0.508396 0.279345 0.090 Uiso 1 1 calc GR . . . .
H7B H 0.116645 0.521959 0.133603 0.090 Uiso 1 1 calc GR . . . .
H7C H 0.200582 0.593029 0.244820 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.8142(6) 0.5949(3) 0.4856(6) 0.0716(15) Uani 1 1 d . . . . .
H9A H 0.885581 0.597232 0.427665 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.871290 0.564378 0.576985 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.793580 0.647867 0.512523 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.6678(7) 0.4700(2) 0.3497(6) 0.0769(16) Uani 1 1 d . . . . .
H10A H 0.557478 0.447327 0.289701 0.115 Uiso 1 1 calc GR . . . .
H10B H 0.721313 0.439632 0.441955 0.115 Uiso 1 1 calc GR . . . .
H10C H 0.739448 0.468912 0.291990 0.115 Uiso 1 1 calc GR . . . .


_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
Pt1 P1 2.2448(9) . ?
Pt1 P1 2.2448(9) 4_575 ?
Pt1 C1 2.012(5) . ?
Pt1 C11 2.125(5) . ?
P1 O1 1.656(3) . ?
P1 C5 1.822(4) . ?
P1 C8 1.823(4) . ?
O1 C2 1.393(4) . ?
C1 C2 1.398(4) 4_575 ?
C1 C2 1.398(4) . ?
C11 C12 1.357(7) . ?
C11 C16 1.360(7) . ?
C2 C3 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.397(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.527(6) . ?
C5 C7 1.529(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.514(6) . ?
C8 C10 1.525(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(8) . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.358(8) . ?
C15 H15 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
P1 Pt1 P1 159.67(5) . 4_575 ?
C1 Pt1 P1 79.95(3) . 4_575 ?
C1 Pt1 P1 79.95(3) . . ?
C1 Pt1 C11 178.65(17) . . ?
C11 Pt1 P1 100.08(3) . . ?
C11 Pt1 P1 100.08(3) . 4_575 ?
O1 P1 Pt1 105.71(9) . . ?
O1 P1 C5 101.04(16) . . ?
O1 P1 C8 102.13(17) . . ?
C5 P1 Pt1 117.44(14) . . ?
C5 P1 C8 107.8(2) . . ?
C8 P1 Pt1 119.75(13) . . ?
C2 O1 P1 115.4(2) . . ?
C2 C1 Pt1 122.3(2) 4_575 . ?
C2 C1 Pt1 122.3(2) . . ?
C2 C1 C2 115.5(4) 4_575 . ?
C12 C11 Pt1 121.5(4) . . ?
C12 C11 C16 118.0(5) . . ?
C16 C11 Pt1 120.5(4) . . ?
O1 C2 C1 116.6(3) . . ?
C3 C2 O1 120.3(3) . . ?
C3 C2 C1 123.1(3) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C16 H16 119.3 . . ?
C11 C16 C15 121.3(5) . . ?
C15 C16 H16 119.3 . . ?
P1 C5 H5 108.7 . . ?
C6 C5 P1 108.7(3) . . ?
C6 C5 H5 108.7 . . ?
C6 C5 C7 111.0(4) . . ?
C7 C5 P1 111.0(3) . . ?
C7 C5 H5 108.7 . . ?
P1 C8 H8 107.0 . . ?
C9 C8 P1 109.4(3) . . ?
C9 C8 H8 107.0 . . ?
C9 C8 C10 112.0(4) . . ?
C10 C8 P1 114.1(3) . . ?
C10 C8 H8 107.0 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C3 C4 C3 121.0(5) 4_575 . ?
C3 C4 H4 119.5 . . ?
C3 C4 H4 119.5 4_575 . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_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 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_cbl-20190320
_database_code_depnum_ccdc_archive 'CCDC 1938598'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-07-05 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        NISP
_chemical_formula_moiety         'C16 H48 B20 Ni P2 S2'
_chemical_formula_sum            'C16 H48 B20 Ni P2 S2'
_chemical_formula_weight         641.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni1 O1 H1 C1 P1 B1 S1'
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'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 '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 21/c'
_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                   11.4737(2)
_cell_length_b                   9.9192(2)
_cell_length_c                   14.6100(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.711(2)
_cell_angle_gamma                90
_cell_volume                     1633.79(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5950
_cell_measurement_theta_min      3.9040
_shelx_estimated_absorpt_T_max   0.377
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.701
_diffrn_reflns_theta_min         3.921
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  32.00   1.00    1.43    --  -40.77  66.00 107.00  103
  2  ω   -114.00 -11.00   1.00    1.43    --  -40.77 -66.00 -27.00  103
  3  ω     31.00 134.00   1.00    5.72    --  103.86 -66.00 -27.00  103
  4  ω     74.00 177.00   1.00    5.72    --  103.86  66.00 107.00  103
  5  ω      1.00  82.00   1.00    1.43    --   40.77 -99.00-180.00   81
  6  ω     23.00  97.00   1.00    1.43    --   40.77-125.00-120.00   74
  7  ω     21.00 110.00   1.00    5.72    --  103.86 -94.00  30.00   89
  8  ω     32.00 133.00   1.00    5.72    --  103.86 -61.00-150.00  101
  9  ω     32.00 108.00   1.00    5.72    --  103.86-125.00-180.00   76
 10  ω     79.00 169.00   1.00    5.72    --  103.86  45.00-180.00   90
 11  ω    125.00 151.00   1.00    5.72    --  103.86 125.00 -30.00   26
 12  ω     42.00 108.00   1.00    5.72    --  103.86 -94.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1021154000
_diffrn_orient_matrix_UB_12      0.0902970000
_diffrn_orient_matrix_UB_13      -0.0487572000
_diffrn_orient_matrix_UB_21      0.0868011000
_diffrn_orient_matrix_UB_22      0.0752872000
_diffrn_orient_matrix_UB_23      -0.0508230000
_diffrn_orient_matrix_UB_31      -0.0264844000
_diffrn_orient_matrix_UB_32      -0.1015117000
_diffrn_orient_matrix_UB_33      -0.0809698000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2804
_reflns_number_total             3179
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.4654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.500000 0.500000 0.500000 0.01517(10) Uani 1 2 d S T P . .
P1 P 0.32468(3) 0.49220(3) 0.40945(2) 0.01486(9) Uani 1 1 d . . . . .
S1 S 0.50510(3) 0.71908(4) 0.48786(3) 0.02133(10) Uani 1 1 d . . . . .
C2 C 0.25444(12) 0.66141(14) 0.41084(9) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.35508(12) 0.77559(14) 0.45549(10) 0.0185(3) Uani 1 1 d . . . . .
C8 C 0.20324(14) 0.36925(17) 0.53766(12) 0.0260(3) Uani 1 1 d . . . . .
C6 C 0.21680(12) 0.36761(15) 0.43549(11) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.34428(14) 0.45942(17) 0.28769(10) 0.0248(3) Uani 1 1 d . . . . .
C7 C 0.09667(14) 0.36538(18) 0.36788(13) 0.0285(3) Uani 1 1 d . . . . .
C5 C 0.46896(16) 0.5038(2) 0.27597(12) 0.0313(4) Uani 1 1 d . . . . .
C4 C 0.32937(19) 0.3098(2) 0.26168(14) 0.0392(4) Uani 1 1 d . . . . .
B4 B 0.25631(14) 0.72101(17) 0.52291(11) 0.0205(3) Uani 1 1 d . . . . .
B5 B 0.29543(16) 0.89352(18) 0.51908(13) 0.0246(4) Uani 1 1 d . . . . .
B3 B 0.12080(14) 0.69653(18) 0.44316(12) 0.0216(3) Uani 1 1 d . . . . .
B2 B 0.14449(15) 0.73200(18) 0.32881(12) 0.0227(3) Uani 1 1 d . . . . .
B8 B 0.07533(15) 0.85352(18) 0.39094(13) 0.0253(4) Uani 1 1 d . . . . .
B1 B 0.29496(15) 0.78130(18) 0.33666(12) 0.0221(3) Uani 1 1 d . . . . .
B7 B 0.18396(16) 0.90544(19) 0.32504(13) 0.0266(4) Uani 1 1 d . . . . .
B6 B 0.32032(15) 0.92991(18) 0.40529(13) 0.0244(4) Uani 1 1 d . . . . .
B10 B 0.18401(16) 0.97541(19) 0.43769(14) 0.0270(4) Uani 1 1 d . . . . .
B9 B 0.14453(16) 0.84588(18) 0.51077(13) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.2861(17) 0.5099(17) 0.2481(13) 0.021(4) Uiso 1 1 d . . . . .
H4 H 0.2911(17) 0.6558(19) 0.5807(12) 0.027(5) Uiso 1 1 d . . . . .
H7 H 0.162(2) 0.963(2) 0.2600(15) 0.044(6) Uiso 1 1 d . . . . .
H5 H 0.3539(19) 0.935(2) 0.5777(14) 0.036(5) Uiso 1 1 d . . . . .
H1 H 0.3485(17) 0.7510(18) 0.2872(13) 0.027(5) Uiso 1 1 d . . . . .
H10 H 0.1649(19) 1.077(2) 0.4467(14) 0.041(6) Uiso 1 1 d . . . . .
H6 H 0.2601(17) 0.2840(19) 0.4256(12) 0.025(4) Uiso 1 1 d . . . . .
H2 H 0.1076(18) 0.671(2) 0.2717(13) 0.031(5) Uiso 1 1 d . . . . .
H8A H 0.2809(19) 0.373(2) 0.5807(14) 0.033(5) Uiso 1 1 d . . . . .
H8B H 0.1617(19) 0.449(2) 0.5547(14) 0.033(5) Uiso 1 1 d . . . . .
H9 H 0.0987(18) 0.861(2) 0.5679(14) 0.034(5) Uiso 1 1 d . . . . .
H6A H 0.389(2) 0.994(2) 0.3988(14) 0.037(6) Uiso 1 1 d . . . . .
H5A H 0.490(2) 0.599(2) 0.2938(15) 0.044(6) Uiso 1 1 d . . . . .
H4A H 0.250(2) 0.276(2) 0.2611(15) 0.045(6) Uiso 1 1 d . . . . .
H3A H 0.0656(18) 0.6144(19) 0.4558(13) 0.031(5) Uiso 1 1 d . . . . .
H5B H 0.477(2) 0.495(2) 0.2123(17) 0.048(6) Uiso 1 1 d . . . . .
H8C H 0.1604(19) 0.288(2) 0.5481(14) 0.037(5) Uiso 1 1 d . . . . .
H5C H 0.5290(18) 0.444(2) 0.3146(13) 0.031(5) Uiso 1 1 d . . . . .
H4B H 0.385(2) 0.254(2) 0.3056(17) 0.051(7) Uiso 1 1 d . . . . .
H7A H 0.106(2) 0.387(3) 0.302(2) 0.065(8) Uiso 1 1 d . . . . .
H8 H -0.0159(19) 0.876(2) 0.3703(13) 0.035(5) Uiso 1 1 d . . . . .
H7B H 0.041(2) 0.429(2) 0.3856(16) 0.048(6) Uiso 1 1 d . . . . .
H7C H 0.066(2) 0.279(3) 0.3628(17) 0.055(7) Uiso 1 1 d . . . . .
H4C H 0.350(2) 0.299(2) 0.1987(18) 0.057(7) Uiso 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
Ni1 P1 2.1939(3) . ?
Ni1 P1 2.1939(3) 3_666 ?
Ni1 S1 2.1820(4) 3_666 ?
Ni1 S1 2.1820(4) . ?
P1 C2 1.8636(14) . ?
P1 C6 1.8384(15) . ?
P1 C3 1.8627(15) . ?
S1 C1 1.7883(14) . ?
C2 C1 1.6617(19) . ?
C2 B4 1.737(2) . ?
C2 B3 1.722(2) . ?
C2 B2 1.719(2) . ?
C2 B1 1.730(2) . ?
C1 B4 1.721(2) . ?
C1 B5 1.714(2) . ?
C1 B1 1.746(2) . ?
C1 B6 1.712(2) . ?
C8 C6 1.529(2) . ?
C8 H8A 0.99(2) . ?
C8 H8B 0.98(2) . ?
C8 H8C 0.97(2) . ?
C6 C7 1.539(2) . ?
C6 H6 0.991(19) . ?
C3 C5 1.536(2) . ?
C3 C4 1.533(2) . ?
C3 H3 0.942(19) . ?
C7 H7A 1.01(3) . ?
C7 H7B 0.97(3) . ?
C7 H7C 0.92(3) . ?
C5 H5A 0.99(2) . ?
C5 H5B 0.96(3) . ?
C5 H5C 1.00(2) . ?
C4 H4A 0.97(2) . ?
C4 H4B 0.99(3) . ?
C4 H4C 1.00(3) . ?
B4 B5 1.773(2) . ?
B4 B3 1.778(2) . ?
B4 B9 1.768(2) . ?
B4 H4 1.079(18) . ?
B5 B6 1.775(3) . ?
B5 B10 1.773(3) . ?
B5 B9 1.777(3) . ?
B5 H5 1.07(2) . ?
B3 B2 1.777(2) . ?
B3 B8 1.770(2) . ?
B3 B9 1.773(2) . ?
B3 H3A 1.069(19) . ?
B2 B8 1.782(3) . ?
B2 B1 1.777(2) . ?
B2 B7 1.782(3) . ?
B2 H2 1.053(19) . ?
B8 B7 1.787(3) . ?
B8 B10 1.780(3) . ?
B8 B9 1.785(3) . ?
B8 H8 1.06(2) . ?
B1 B7 1.757(2) . ?
B1 B6 1.776(3) . ?
B1 H1 1.075(19) . ?
B7 B6 1.789(3) . ?
B7 B10 1.786(3) . ?
B7 H7 1.10(2) . ?
B6 B10 1.774(2) . ?
B6 H6A 1.03(2) . ?
B10 B9 1.782(3) . ?
B10 H10 1.05(2) . ?
B9 H9 1.08(2) . ?

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
P1 Ni1 P1 180.0 . 3_666 ?
S1 Ni1 P1 88.768(12) 3_666 . ?
S1 Ni1 P1 88.769(12) . 3_666 ?
S1 Ni1 P1 91.232(12) . . ?
S1 Ni1 P1 91.231(12) 3_666 3_666 ?
S1 Ni1 S1 180.0 3_666 . ?
C2 P1 Ni1 108.15(4) . . ?
C6 P1 Ni1 118.43(5) . . ?
C6 P1 C2 107.10(7) . . ?
C6 P1 C3 106.60(7) . . ?
C3 P1 Ni1 108.79(5) . . ?
C3 P1 C2 107.27(7) . . ?
C1 S1 Ni1 107.14(5) . . ?
C1 C2 P1 110.35(9) . . ?
C1 C2 B4 60.80(9) . . ?
C1 C2 B3 110.10(11) . . ?
C1 C2 B2 111.24(11) . . ?
C1 C2 B1 61.92(9) . . ?
B4 C2 P1 112.78(9) . . ?
B3 C2 P1 126.45(10) . . ?
B3 C2 B4 61.85(9) . . ?
B3 C2 B1 112.92(11) . . ?
B2 C2 P1 128.46(10) . . ?
B2 C2 B4 113.41(11) . . ?
B2 C2 B3 62.18(9) . . ?
B2 C2 B1 62.04(9) . . ?
B1 C2 P1 116.44(9) . . ?
B1 C2 B4 113.51(11) . . ?
C2 C1 S1 117.04(9) . . ?
C2 C1 B4 61.77(9) . . ?
C2 C1 B5 111.08(11) . . ?
C2 C1 B1 60.95(9) . . ?
C2 C1 B6 110.59(11) . . ?
B4 C1 S1 116.99(10) . . ?
B4 C1 B1 113.51(11) . . ?
B5 C1 S1 122.17(10) . . ?
B5 C1 B4 62.14(10) . . ?
B5 C1 B1 113.16(11) . . ?
B1 C1 S1 117.13(10) . . ?
B6 C1 S1 121.98(10) . . ?
B6 C1 B4 113.62(11) . . ?
B6 C1 B5 62.43(10) . . ?
B6 C1 B1 61.81(10) . . ?
C6 C8 H8A 112.2(11) . . ?
C6 C8 H8B 113.6(12) . . ?
C6 C8 H8C 107.0(12) . . ?
H8A C8 H8B 103.4(16) . . ?
H8A C8 H8C 110.7(17) . . ?
H8B C8 H8C 110.1(17) . . ?
P1 C6 H6 99.0(11) . . ?
C8 C6 P1 112.92(10) . . ?
C8 C6 C7 112.65(13) . . ?
C8 C6 H6 107.2(10) . . ?
C7 C6 P1 115.71(11) . . ?
C7 C6 H6 107.9(11) . . ?
P1 C3 H3 107.2(11) . . ?
C5 C3 P1 109.67(11) . . ?
C5 C3 H3 110.3(11) . . ?
C4 C3 P1 112.20(12) . . ?
C4 C3 C5 108.23(14) . . ?
C4 C3 H3 109.2(11) . . ?
C6 C7 H7A 111.2(16) . . ?
C6 C7 H7B 112.3(14) . . ?
C6 C7 H7C 110.5(16) . . ?
H7A C7 H7B 108.3(19) . . ?
H7A C7 H7C 103(2) . . ?
H7B C7 H7C 111(2) . . ?
C3 C5 H5A 115.0(13) . . ?
C3 C5 H5B 110.2(15) . . ?
C3 C5 H5C 109.1(12) . . ?
H5A C5 H5B 106.5(18) . . ?
H5A C5 H5C 107.8(17) . . ?
H5B C5 H5C 108.0(18) . . ?
C3 C4 H4A 113.6(13) . . ?
C3 C4 H4B 111.0(14) . . ?
C3 C4 H4C 107.3(14) . . ?
H4A C4 H4B 107.3(19) . . ?
H4A C4 H4C 109.9(19) . . ?
H4B C4 H4C 108(2) . . ?
C2 B4 B5 104.93(11) . . ?
C2 B4 B3 58.65(9) . . ?
C2 B4 B9 105.21(11) . . ?
C2 B4 H4 118.1(10) . . ?
C1 B4 C2 57.43(8) . . ?
C1 B4 B5 58.72(9) . . ?
C1 B4 B3 104.87(11) . . ?
C1 B4 B9 105.35(12) . . ?
C1 B4 H4 116.7(10) . . ?
B5 B4 B3 107.87(12) . . ?
B5 B4 H4 123.0(10) . . ?
B3 B4 H4 125.6(10) . . ?
B9 B4 B5 60.25(10) . . ?
B9 B4 B3 60.02(10) . . ?
B9 B4 H4 130.8(10) . . ?
C1 B5 B4 59.14(9) . . ?
C1 B5 B6 58.74(9) . . ?
C1 B5 B10 105.07(12) . . ?
C1 B5 B9 105.29(12) . . ?
C1 B5 H5 116.4(11) . . ?
B4 B5 B6 108.15(12) . . ?
B4 B5 B10 107.95(13) . . ?
B4 B5 B9 59.75(10) . . ?
B4 B5 H5 118.4(11) . . ?
B6 B5 B9 108.33(13) . . ?
B6 B5 H5 119.0(11) . . ?
B10 B5 B6 60.02(10) . . ?
B10 B5 B9 60.27(10) . . ?
B10 B5 H5 128.8(11) . . ?
B9 B5 H5 128.1(11) . . ?
C2 B3 B4 59.50(8) . . ?
C2 B3 B2 58.84(9) . . ?
C2 B3 B8 105.43(12) . . ?
C2 B3 B9 105.63(11) . . ?
C2 B3 H3A 118.7(11) . . ?
B4 B3 H3A 117.7(10) . . ?
B2 B3 B4 108.73(11) . . ?
B2 B3 H3A 120.9(10) . . ?
B8 B3 B4 108.31(12) . . ?
B8 B3 B2 60.31(10) . . ?
B8 B3 B9 60.49(10) . . ?
B8 B3 H3A 127.5(11) . . ?
B9 B3 B4 59.72(10) . . ?
B9 B3 B2 108.89(12) . . ?
B9 B3 H3A 125.1(10) . . ?
C2 B2 B3 58.98(9) . . ?
C2 B2 B8 105.01(12) . . ?
C2 B2 B1 59.27(9) . . ?
C2 B2 B7 104.89(12) . . ?
C2 B2 H2 117.0(11) . . ?
B3 B2 B8 59.64(10) . . ?
B3 B2 B1 108.08(11) . . ?
B3 B2 B7 107.72(12) . . ?
B3 B2 H2 121.5(11) . . ?
B8 B2 B7 60.17(10) . . ?
B8 B2 H2 129.8(11) . . ?
B1 B2 B8 107.48(12) . . ?
B1 B2 B7 59.15(10) . . ?
B1 B2 H2 116.8(11) . . ?
B7 B2 H2 126.6(11) . . ?
B3 B8 B2 60.05(10) . . ?
B3 B8 B7 107.86(12) . . ?
B3 B8 B10 107.64(12) . . ?
B3 B8 B9 59.86(10) . . ?
B3 B8 H8 120.2(11) . . ?
B2 B8 B7 59.94(10) . . ?
B2 B8 B9 108.18(12) . . ?
B2 B8 H8 120.4(11) . . ?
B7 B8 H8 122.7(11) . . ?
B10 B8 B2 107.97(12) . . ?
B10 B8 B7 60.12(11) . . ?
B10 B8 B9 60.00(10) . . ?
B10 B8 H8 123.7(11) . . ?
B9 B8 B7 108.25(12) . . ?
B9 B8 H8 121.6(11) . . ?
C2 B1 C1 57.12(8) . . ?
C2 B1 B2 58.69(9) . . ?
C2 B1 B7 105.54(12) . . ?
C2 B1 B6 104.58(11) . . ?
C2 B1 H1 118.9(10) . . ?
C1 B1 B2 104.76(11) . . ?
C1 B1 B7 105.32(12) . . ?
C1 B1 B6 58.16(9) . . ?
C1 B1 H1 119.4(10) . . ?
B2 B1 H1 123.3(10) . . ?
B7 B1 B2 60.57(10) . . ?
B7 B1 B6 60.83(10) . . ?
B7 B1 H1 128.7(10) . . ?
B6 B1 B2 108.66(12) . . ?
B6 B1 H1 123.9(10) . . ?
B2 B7 B8 59.89(10) . . ?
B2 B7 B6 107.88(12) . . ?
B2 B7 B10 107.64(13) . . ?
B2 B7 H7 120.5(12) . . ?
B8 B7 B6 107.38(13) . . ?
B8 B7 H7 123.1(12) . . ?
B1 B7 B2 60.29(10) . . ?
B1 B7 B8 108.16(12) . . ?
B1 B7 B6 60.12(10) . . ?
B1 B7 B10 107.89(12) . . ?
B1 B7 H7 119.5(12) . . ?
B6 B7 H7 122.1(12) . . ?
B10 B7 B8 59.75(10) . . ?
B10 B7 B6 59.52(10) . . ?
B10 B7 H7 124.0(12) . . ?
C1 B6 B5 58.83(9) . . ?
C1 B6 B1 60.03(9) . . ?
C1 B6 B7 105.37(12) . . ?
C1 B6 B10 105.06(12) . . ?
C1 B6 H6A 118.3(12) . . ?
B5 B6 B1 108.78(12) . . ?
B5 B6 B7 108.23(12) . . ?
B5 B6 H6A 118.0(12) . . ?
B1 B6 B7 59.05(10) . . ?
B1 B6 H6A 120.8(12) . . ?
B7 B6 H6A 127.8(12) . . ?
B10 B6 B5 59.92(10) . . ?
B10 B6 B1 107.56(12) . . ?
B10 B6 B7 60.17(10) . . ?
B10 B6 H6A 126.2(11) . . ?
B5 B10 B8 108.22(13) . . ?
B5 B10 B7 108.46(13) . . ?
B5 B10 B6 60.07(10) . . ?
B5 B10 B9 59.98(10) . . ?
B5 B10 H10 120.0(12) . . ?
B8 B10 B7 60.14(11) . . ?
B8 B10 B9 60.14(10) . . ?
B8 B10 H10 123.7(12) . . ?
B7 B10 H10 121.8(11) . . ?
B6 B10 B8 108.32(13) . . ?
B6 B10 B7 60.31(10) . . ?
B6 B10 B9 108.14(12) . . ?
B6 B10 H10 119.6(12) . . ?
B9 B10 B7 108.38(13) . . ?
B9 B10 H10 122.5(12) . . ?
B4 B9 B5 60.00(10) . . ?
B4 B9 B3 60.27(9) . . ?
B4 B9 B8 108.08(12) . . ?
B4 B9 B10 107.74(12) . . ?
B4 B9 H9 118.0(11) . . ?
B5 B9 B8 107.81(13) . . ?
B5 B9 B10 59.75(10) . . ?
B5 B9 H9 121.3(11) . . ?
B3 B9 B5 107.88(12) . . ?
B3 B9 B8 59.65(10) . . ?
B3 B9 B10 107.36(13) . . ?
B3 B9 H9 120.1(11) . . ?
B8 B9 H9 124.2(11) . . ?
B10 B9 B8 59.86(10) . . ?
B10 B9 H9 125.4(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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.827
####################################################################### 
# 
# 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_cbl-20180409-ni
_database_code_depnum_ccdc_archive 'CCDC 1938597'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'di Ni POCOP iPr CB'
_chemical_formula_moiety         'C38 H72 B10 Ni2 O4 P4 S2'
_chemical_formula_sum            'C38 H72 B10 Ni2 O4 P4 S2'
_chemical_formula_weight         1006.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.7762(6)
_cell_length_b                   15.5899(5)
_cell_length_c                   17.6800(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5175.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    295.16(10)
_cell_measurement_theta_max      24.7620
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24457
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      295.16
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00   3.00   1.00   14.75    --  -11.77  92.00  65.00   53
  2  ω    -17.00  54.00   1.00   14.75    --  -11.77  50.00 -40.00   71
  3  ω     37.00  72.00   1.00   14.75    --   10.83-178.00 -60.00   35
  4  ω    -20.00  29.00   1.00   14.75    --  -11.77 -99.00 150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3745
_reflns_number_total             5072
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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         0.262
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+6.3057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8B-C7B
 1.6 with sigma of 0.001
 C7B-P1
 1.8 with sigma of 0.001
 C9A-C7A \\sim C9B-C7B \\sim C8A-C7A \\sim C8B-C7B
 with sigma of 0.001
 C11-C10 \\sim C12A-C10A \\sim C12-C10 \\sim C11A-C10A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S1, B5, B2, C19, B4, B1, B3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A, B5A, B2A, C19A, B4A, B1A, B3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1A)=Sof(C19A)=Sof(B1A)=Sof(H1A)=Sof(B3A)=Sof(H3AA)=Sof(B2A)=Sof(H2A)=
 Sof(B5A)=Sof(H5AA)=Sof(B4A)=Sof(H4AA)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10A)=
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=1-FVAR(1)
 Sof(S1)=Sof(C19)=Sof(B1)=Sof(H1)=Sof(C10)=Sof(H10)=Sof(B3)=Sof(H3A)=Sof(B2)=
 Sof(H2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(B5)=Sof(H5A)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C7B)=
 Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(B4)=Sof(H4A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C10(H10), C7B(H7B), C7A(H7A), C10A(H10A)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,
 H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC), C12A(H12D,H12E,H12F),
 C11A(H11D,H11E,H11F)
6.d Boron cage BH refined with riding coordinates:
 B1(H1), B3(H3A), B2(H2), B5(H5A), B4(H4A), B1A(H1A), B3A(H3AA), B2A(H2A),
 B5A(H5AA), B4A(H4AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni1 Ni 0.65121(2) 0.77968(3) 0.63610(3) 0.05712(18) Uani 1 1 d . . . . .
P2 P 0.75058(6) 0.75671(7) 0.69391(6) 0.0637(3) Uani 1 1 d . . . . .
P1 P 0.57156(6) 0.81734(8) 0.55360(7) 0.0776(4) Uani 1 1 d D . . . .
S1 S 0.5714(3) 0.7531(2) 0.7240(3) 0.0682(13) Uani 0.502(10) 1 d . U P A 1
O2 O 0.81300(14) 0.8021(2) 0.64189(18) 0.0773(8) Uani 1 1 d . . . . .
O1 O 0.61256(18) 0.8836(2) 0.49550(19) 0.0916(10) Uani 1 1 d . . . . .
C19 C 0.5393(9) 0.6400(12) 0.7304(11) 0.048(3) Uani 0.502(10) 1 d . U P A 1
C1 C 0.7113(2) 0.8399(2) 0.5698(2) 0.0581(9) Uani 1 1 d . . . . .
C5 C 0.8291(3) 0.8941(3) 0.5354(3) 0.0833(14) Uani 1 1 d . . . . .
H5 H 0.877883 0.896074 0.544362 0.100 Uiso 1 1 calc R . . . .
C6 C 0.7843(2) 0.8461(3) 0.5806(2) 0.0663(11) Uani 1 1 d . . . . .
C2 C 0.6856(3) 0.8871(3) 0.5091(3) 0.0735(12) Uani 1 1 d . . . . .
C4 C 0.7989(3) 0.9388(3) 0.4769(3) 0.0980(17) Uani 1 1 d . . . . .
H4 H 0.827956 0.971924 0.445866 0.118 Uiso 1 1 calc R . . . .
C13 C 0.7823(2) 0.6465(3) 0.7011(3) 0.0849(14) Uani 1 1 d . . . . .
H13 H 0.748836 0.615517 0.733700 0.102 Uiso 1 1 calc R . . . .
C3 C 0.7275(3) 0.9361(3) 0.4629(3) 0.0947(16) Uani 1 1 d . . . . .
H3 H 0.707871 0.966784 0.422864 0.114 Uiso 1 1 calc R . . . .
C16 C 0.7672(3) 0.8104(3) 0.7841(3) 0.0868(14) Uani 1 1 d . . . . .
H16 H 0.818944 0.812302 0.791502 0.104 Uiso 1 1 calc R . . . .
C14 C 0.7789(3) 0.6055(3) 0.6236(3) 0.1032(18) Uani 1 1 d . . . . .
H14A H 0.730702 0.606679 0.605514 0.155 Uiso 1 1 calc GR . . . .
H14B H 0.794895 0.547119 0.626877 0.155 Uiso 1 1 calc GR . . . .
H14C H 0.808933 0.636626 0.589317 0.155 Uiso 1 1 calc GR . . . .
B1 B 0.518(2) 0.6064(17) 0.8208(19) 0.064(5) Uani 0.502(10) 1 d . U P A 1
H1 H 0.534378 0.640253 0.872615 0.076 Uiso 0.502(10) 1 calc R . P A 1
C10 C 0.5433(8) 0.7271(11) 0.4883(8) 0.072(4) Uani 0.502(10) 1 d D U P A 1
H10 H 0.507188 0.689419 0.510626 0.086 Uiso 0.502(10) 1 calc R . P A 1
C18 C 0.7415(3) 0.9016(3) 0.7783(3) 0.1082(19) Uani 1 1 d . . . . .
H18A H 0.764070 0.929150 0.736124 0.162 Uiso 1 1 calc GR . . . .
H18B H 0.753063 0.931822 0.823988 0.162 Uiso 1 1 calc GR . . . .
H18C H 0.690771 0.901942 0.771152 0.162 Uiso 1 1 calc GR . . . .
C15 C 0.8560(3) 0.6383(4) 0.7368(4) 0.123(2) Uani 1 1 d . . . . .
H15A H 0.890535 0.666101 0.705093 0.184 Uiso 1 1 calc GR . . . .
H15B H 0.868012 0.578778 0.741986 0.184 Uiso 1 1 calc GR . . . .
H15C H 0.855837 0.665004 0.785737 0.184 Uiso 1 1 calc GR . . . .
B3 B 0.5635(12) 0.5637(11) 0.6706(10) 0.065(4) Uani 0.502(10) 1 d . U P A 1
H3A H 0.600485 0.571587 0.622845 0.078 Uiso 0.502(10) 1 calc R . P A 1
C17 C 0.7355(4) 0.7645(5) 0.8515(3) 0.137(3) Uani 1 1 d . . . . .
H17A H 0.684792 0.760722 0.845565 0.206 Uiso 1 1 calc GR . . . .
H17B H 0.746360 0.795829 0.896836 0.206 Uiso 1 1 calc GR . . . .
H17C H 0.755253 0.707840 0.854964 0.206 Uiso 1 1 calc GR . . . .
B2 B 0.5857(10) 0.5575(13) 0.7661(10) 0.078(4) Uani 0.502(10) 1 d . U P A 1
H2 H 0.641799 0.559758 0.783828 0.094 Uiso 0.502(10) 1 calc R . P A 1
C12 C 0.6096(7) 0.6783(11) 0.4605(9) 0.113(5) Uani 0.502(10) 1 d D U P A 1
H12A H 0.595076 0.628410 0.432661 0.169 Uiso 0.502(10) 1 calc GR . P A 1
H12B H 0.637862 0.661111 0.503132 0.169 Uiso 0.502(10) 1 calc GR . P A 1
H12C H 0.637328 0.714998 0.428271 0.169 Uiso 0.502(10) 1 calc GR . P A 1
B5 B 0.5196(13) 0.4948(11) 0.8150(11) 0.084(5) Uani 0.502(10) 1 d . U P A 1
H5A H 0.536378 0.447886 0.857920 0.101 Uiso 0.502(10) 1 calc R . P A 1
C11 C 0.5226(12) 0.7603(13) 0.4093(8) 0.106(6) Uani 0.502(10) 1 d D U P A 1
H11A H 0.562223 0.790533 0.387551 0.159 Uiso 0.502(10) 1 calc GR . P A 1
H11B H 0.482692 0.798463 0.413618 0.159 Uiso 0.502(10) 1 calc GR . P A 1
H11C H 0.510122 0.712794 0.377463 0.159 Uiso 0.502(10) 1 calc GR . P A 1
C9B C 0.530(2) 0.9476(12) 0.6389(10) 0.146(12) Uani 0.502(10) 1 d D . P A 1
H9BA H 0.489955 0.957653 0.671538 0.219 Uiso 0.502(10) 1 calc GR . P A 1
H9BB H 0.550962 1.001413 0.624895 0.219 Uiso 0.502(10) 1 calc GR . P A 1
H9BC H 0.564606 0.913235 0.664979 0.219 Uiso 0.502(10) 1 calc GR . P A 1
C7B C 0.5040(3) 0.8983(4) 0.5646(6) 0.089(4) Uani 0.502(10) 1 d D . P A 1
H7B H 0.500146 0.936088 0.520508 0.106 Uiso 0.502(10) 1 calc R . P A 1
C8B C 0.4293(5) 0.8571(9) 0.5884(10) 0.130(6) Uani 0.502(10) 1 d D . P A 1
H8BA H 0.394624 0.901775 0.594734 0.195 Uiso 0.502(10) 1 calc GR . P A 1
H8BB H 0.434719 0.826422 0.635160 0.195 Uiso 0.502(10) 1 calc GR . P A 1
H8BC H 0.413649 0.818264 0.549663 0.195 Uiso 0.502(10) 1 calc GR . P A 1
B4 B 0.5479(14) 0.4691(11) 0.7225(10) 0.096(5) Uani 0.502(10) 1 d . U P A 1
H4A H 0.579199 0.413930 0.702476 0.115 Uiso 0.502(10) 1 calc R . P A 1
S1A S 0.6027(3) 0.7257(4) 0.7440(2) 0.0699(13) Uani 0.498(10) 1 d . U P A 2
C19A C 0.5561(8) 0.6386(14) 0.7467(11) 0.049(3) Uani 0.498(10) 1 d . U P A 2
B1A B 0.513(2) 0.6202(18) 0.8323(19) 0.066(6) Uani 0.498(10) 1 d . U P A 2
H1A H 0.519477 0.666976 0.878430 0.079 Uiso 0.498(10) 1 calc R . P A 2
B3A B 0.5677(11) 0.5466(12) 0.6979(9) 0.061(4) Uani 0.498(10) 1 d . U P A 2
H3AA H 0.613597 0.535136 0.660511 0.073 Uiso 0.498(10) 1 calc R . P A 2
B2A B 0.5821(12) 0.5507(16) 0.7966(8) 0.082(4) Uani 0.498(10) 1 d . U P A 2
H2A H 0.635533 0.546139 0.821737 0.099 Uiso 0.498(10) 1 calc R . P A 2
B5A B 0.5117(14) 0.5077(13) 0.8452(12) 0.094(6) Uani 0.498(10) 1 d . U P A 2
H5AA H 0.504594 0.467742 0.895890 0.112 Uiso 0.498(10) 1 calc R . P A 2
B4A B 0.5432(14) 0.4630(12) 0.7591(12) 0.102(5) Uani 0.498(10) 1 d . U P A 2
H4AA H 0.560531 0.397214 0.745965 0.123 Uiso 0.498(10) 1 calc R . P A 2
C7A C 0.4946(5) 0.8635(7) 0.6018(6) 0.082(3) Uani 0.498(10) 1 d D . P A 2
H7A H 0.477323 0.827614 0.643383 0.098 Uiso 0.498(10) 1 calc R . P A 2
C9A C 0.515(2) 0.9585(9) 0.6283(14) 0.146(13) Uani 0.498(10) 1 d D . P A 2
H9AA H 0.524193 0.958634 0.681633 0.219 Uiso 0.498(10) 1 calc GR . P A 2
H9AB H 0.475741 0.996474 0.617593 0.219 Uiso 0.498(10) 1 calc GR . P A 2
H9AC H 0.556326 0.977524 0.601506 0.219 Uiso 0.498(10) 1 calc GR . P A 2
C8A C 0.4337(7) 0.8869(11) 0.5421(7) 0.127(6) Uani 0.498(10) 1 d D . P A 2
H8AA H 0.453325 0.921929 0.502698 0.190 Uiso 0.498(10) 1 calc GR . P A 2
H8AB H 0.396209 0.917614 0.567262 0.190 Uiso 0.498(10) 1 calc GR . P A 2
H8AC H 0.414829 0.835055 0.520662 0.190 Uiso 0.498(10) 1 calc GR . P A 2
C10A C 0.5359(10) 0.7455(11) 0.4896(10) 0.098(7) Uani 0.498(10) 1 d D U P A 2
H10A H 0.495047 0.723997 0.518301 0.118 Uiso 0.498(10) 1 calc R . P A 2
C12A C 0.4981(12) 0.7837(15) 0.4200(9) 0.116(7) Uani 0.498(10) 1 d D U P A 2
H12D H 0.454980 0.811541 0.435706 0.173 Uiso 0.498(10) 1 calc GR . P A 2
H12E H 0.487010 0.738693 0.384923 0.173 Uiso 0.498(10) 1 calc GR . P A 2
H12F H 0.528851 0.824789 0.396069 0.173 Uiso 0.498(10) 1 calc GR . P A 2
C11A C 0.5844(10) 0.6658(11) 0.4899(10) 0.148(8) Uani 0.498(10) 1 d D U P A 2
H11D H 0.628976 0.679565 0.466204 0.222 Uiso 0.498(10) 1 calc GR . P A 2
H11E H 0.561676 0.620201 0.462484 0.222 Uiso 0.498(10) 1 calc GR . P A 2
H11F H 0.592731 0.647967 0.541066 0.222 Uiso 0.498(10) 1 calc GR . P A 2


_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
Ni1 P2 2.1572(13) . ?
Ni1 P1 2.1700(13) . ?
Ni1 S1 2.198(3) . ?
Ni1 C1 1.879(4) . ?
Ni1 S1A 2.276(4) . ?
P2 O2 1.649(3) . ?
P2 C13 1.822(5) . ?
P2 C16 1.828(5) . ?
P1 O1 1.648(3) . ?
P1 C10 1.896(16) . ?
P1 C7B 1.8004(10) . ?
P1 C7A 1.825(10) . ?
P1 C10A 1.727(19) . ?
S1 C19 1.866(18) . ?
O2 C6 1.391(5) . ?
O1 C2 1.393(5) . ?
C19 C19 1.63(4) 3_656 ?
C19 B1 1.50(4) 3_656 ?
C19 B1 1.73(3) . ?
C19 B3 1.66(3) . ?
C19 B2 1.677(19) . ?
C1 C6 1.387(5) . ?
C1 C2 1.388(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C5 C4 1.370(7) . ?
C2 C3 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.364(7) . ?
C13 H13 0.9800 . ?
C13 C14 1.513(7) . ?
C13 C15 1.527(7) . ?
C3 H3 0.9300 . ?
C16 H16 0.9800 . ?
C16 C18 1.505(7) . ?
C16 C17 1.512(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B3 1.68(5) 3_656 ?
B1 B2 1.76(2) . ?
B1 B5 1.74(3) . ?
C10 H10 0.9800 . ?
C10 C12 1.540(7) . ?
C10 C11 1.540(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B3 H3A 1.1000 . ?
B3 B2 1.742(19) . ?
B3 B5 1.91(3) 3_656 ?
B3 B4 1.763(19) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
B2 H2 1.1000 . ?
B2 B5 1.80(2) . ?
B2 B4 1.73(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B5 H5A 1.1000 . ?
B5 B4 1.766(19) . ?
B5 B4 1.49(4) 3_656 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C9B C7B 1.5986(15) . ?
C7B H7B 0.9800 . ?
C7B C8B 1.5988(10) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
B4 B4 2.04(4) 3_656 ?
B4 H4A 1.1000 . ?
S1A C19A 1.62(2) . ?
C19A B1A 1.93(4) 3_656 ?
C19A B1A 1.74(3) . ?
C19A B3A 1.69(3) . ?
C19A B2A 1.70(2) . ?
B1A H1A 1.1000 . ?
B1A B3A 1.98(4) 3_656 ?
B1A B2A 1.80(3) . ?
B1A B5A 1.77(3) . ?
B3A H3AA 1.1000 . ?
B3A B2A 1.766(17) . ?
B3A B5A 1.78(4) 3_656 ?
B3A B4A 1.756(19) . ?
B2A H2A 1.1000 . ?
B2A B5A 1.71(2) . ?
B2A B4A 1.69(3) . ?
B5A H5AA 1.1000 . ?
B5A B4A 1.78(2) . ?
B4A B4A 1.65(6) 3_656 ?
B4A H4AA 1.1000 . ?
C7A H7A 0.9800 . ?
C7A C9A 1.5986(15) . ?
C7A C8A 1.5983(15) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C10A H10A 0.9800 . ?
C10A C12A 1.540(7) . ?
C10A C11A 1.540(7) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?

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
P2 Ni1 P1 163.62(5) . . ?
P2 Ni1 S1 102.9(2) . . ?
P2 Ni1 S1A 83.55(16) . . ?
P1 Ni1 S1 93.2(2) . . ?
P1 Ni1 S1A 112.82(16) . . ?
C1 Ni1 P2 81.89(13) . . ?
C1 Ni1 P1 81.92(13) . . ?
C1 Ni1 S1 160.86(14) . . ?
C1 Ni1 S1A 161.50(14) . . ?
O2 P2 Ni1 106.21(12) . . ?
O2 P2 C13 102.2(2) . . ?
O2 P2 C16 99.7(2) . . ?
C13 P2 Ni1 118.17(17) . . ?
C13 P2 C16 108.3(2) . . ?
C16 P2 Ni1 119.03(18) . . ?
O1 P1 Ni1 105.47(13) . . ?
O1 P1 C10 102.5(5) . . ?
O1 P1 C7B 87.6(3) . . ?
O1 P1 C7A 114.4(4) . . ?
O1 P1 C10A 100.3(6) . . ?
C10 P1 Ni1 113.7(4) . . ?
C7B P1 Ni1 127.1(4) . . ?
C7B P1 C10 112.9(5) . . ?
C7A P1 Ni1 109.8(3) . . ?
C10A P1 Ni1 122.1(5) . . ?
C10A P1 C7A 104.8(7) . . ?
C19 S1 Ni1 116.2(7) . . ?
C6 O2 P2 111.8(2) . . ?
C2 O1 P1 112.2(3) . . ?
C19 C19 S1 108.6(7) 3_656 . ?
C19 C19 B1 53.1(17) 3_656 . ?
C19 C19 B3 121.4(11) 3_656 . ?
C19 C19 B2 108.1(13) 3_656 . ?
B1 C19 S1 121.6(14) 3_656 . ?
B1 C19 S1 114.6(15) . . ?
B1 C19 C19 66.8(14) 3_656 3_656 ?
B1 C19 B1 107(2) 3_656 . ?
B1 C19 B3 64.1(18) 3_656 . ?
B1 C19 B2 109.4(18) 3_656 . ?
B3 C19 S1 123.4(14) . . ?
B3 C19 B1 115.8(13) . . ?
B3 C19 B2 63.0(9) . . ?
B2 C19 S1 125.4(11) . . ?
B2 C19 B1 62.4(10) . . ?
C6 C1 Ni1 122.9(3) . . ?
C6 C1 C2 114.4(4) . . ?
C2 C1 Ni1 122.6(3) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(5) . . ?
C1 C6 O2 117.1(3) . . ?
C5 C6 O2 118.8(4) . . ?
C5 C6 C1 124.1(5) . . ?
C1 C2 O1 117.1(4) . . ?
C3 C2 O1 119.1(5) . . ?
C3 C2 C1 123.9(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
P2 C13 H13 107.3 . . ?
C14 C13 P2 108.8(4) . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C15 112.1(5) . . ?
C15 C13 P2 113.8(4) . . ?
C15 C13 H13 107.3 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.8 . . ?
P2 C16 H16 107.4 . . ?
C18 C16 P2 108.5(4) . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 112.0(5) . . ?
C17 C16 P2 113.8(4) . . ?
C17 C16 H16 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 B1 C19 60(2) 3_656 . ?
C19 B1 H1 122.1 3_656 . ?
C19 B1 H1 124.3 . . ?
C19 B1 B3 62(2) 3_656 3_656 ?
C19 B1 B2 57.4(10) . . ?
C19 B1 B2 110(2) 3_656 . ?
C19 B1 B5 104.3(15) . . ?
C19 B1 B5 109(3) 3_656 . ?
B3 B1 C19 114(3) 3_656 . ?
B3 B1 H1 111.4 3_656 . ?
B3 B1 B2 122.3(19) 3_656 . ?
B3 B1 B5 67.8(16) 3_656 . ?
B2 B1 H1 117.8 . . ?
B5 B1 H1 121.5 . . ?
B5 B1 B2 61.8(10) . . ?
P1 C10 H10 113.1 . . ?
C12 C10 P1 109.6(10) . . ?
C12 C10 H10 113.1 . . ?
C11 C10 P1 111.9(13) . . ?
C11 C10 H10 113.1 . . ?
C11 C10 C12 94.6(13) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 B3 B1 53.6(14) . 3_656 ?
C19 B3 H3A 125.7 . . ?
C19 B3 B2 59.1(8) . . ?
C19 B3 B5 95.4(13) . 3_656 ?
C19 B3 B4 102.9(12) . . ?
B1 B3 H3A 127.0 3_656 . ?
B1 B3 B2 98.8(17) 3_656 . ?
B1 B3 B5 57.6(12) 3_656 3_656 ?
B1 B3 B4 97.6(14) 3_656 . ?
B2 B3 H3A 126.9 . . ?
B2 B3 B5 92.0(13) . 3_656 ?
B2 B3 B4 59.2(10) . . ?
B5 B3 H3A 132.8 3_656 . ?
B4 B3 H3A 126.7 . . ?
B4 B3 B5 47.5(12) . 3_656 ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 B2 B1 60.1(13) . . ?
C19 B2 B3 57.9(10) . . ?
C19 B2 H2 125.5 . . ?
C19 B2 B5 103.8(12) . . ?
C19 B2 B4 103.3(13) . . ?
B1 B2 H2 121.2 . . ?
B1 B2 B5 58.5(11) . . ?
B3 B2 B1 109.6(16) . . ?
B3 B2 H2 120.2 . . ?
B3 B2 B5 109.3(13) . . ?
B5 B2 H2 122.7 . . ?
B4 B2 B1 107.1(16) . . ?
B4 B2 B3 61.0(9) . . ?
B4 B2 H2 123.0 . . ?
B4 B2 B5 60.0(9) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
B1 B5 B3 54.5(14) . 3_656 ?
B1 B5 B2 59.7(11) . . ?
B1 B5 H5A 128.9 . . ?
B1 B5 B4 106.6(13) . . ?
B3 B5 H5A 121.1 3_656 . ?
B2 B5 B3 108.7(11) . 3_656 ?
B2 B5 H5A 119.6 . . ?
B4 B5 B1 106.5(19) 3_656 . ?
B4 B5 B3 61.0(12) 3_656 3_656 ?
B4 B5 B3 119.8(14) . 3_656 ?
B4 B5 B2 121.3(14) 3_656 . ?
B4 B5 B2 58.1(10) . . ?
B4 B5 H5A 113.6 . . ?
B4 B5 H5A 111.9 3_656 . ?
B4 B5 B4 77.4(17) 3_656 . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
P1 C7B H7B 112.8 . . ?
C9B C7B P1 102.1(13) . . ?
C9B C7B H7B 112.8 . . ?
C9B C7B C8B 104.2(18) . . ?
C8B C7B P1 111.4(6) . . ?
C8B C7B H7B 112.8 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
B3 B4 B5 110.0(11) . . ?
B3 B4 B4 113.2(12) . 3_656 ?
B3 B4 H4A 113.4 . . ?
B2 B4 B3 59.8(9) . . ?
B2 B4 B5 62.0(10) . . ?
B2 B4 B4 98.5(10) . 3_656 ?
B2 B4 H4A 123.2 . . ?
B5 B4 B3 71.5(12) 3_656 . ?
B5 B4 B2 109.4(13) 3_656 . ?
B5 B4 B5 95.5(15) 3_656 . ?
B5 B4 B4 45.2(11) . 3_656 ?
B5 B4 B4 57.5(15) 3_656 3_656 ?
B5 B4 H4A 129.6 . . ?
B5 B4 H4A 121.5 3_656 . ?
B4 B4 H4A 128.6 3_656 . ?
C19A S1A Ni1 123.5(7) . . ?
S1A C19A B1A 114.4(16) . . ?
S1A C19A B3A 129.0(14) . . ?
S1A C19A B2A 122.5(11) . . ?
B3A C19A B1A 111.4(16) . . ?
B3A C19A B2A 62.8(9) . . ?
B2A C19A B1A 63.1(12) . . ?
C19A B1A H1A 120.5 3_656 . ?
C19A B1A H1A 119.4 . . ?
C19A B1A B2A 57.5(10) . . ?
C19A B1A B5A 106.5(14) . . ?
B3A B1A H1A 131.4 3_656 . ?
B2A B1A H1A 125.9 . . ?
B5A B1A H1A 124.3 . . ?
B5A B1A B2A 57.4(11) . . ?
C19A B3A H3AA 123.1 . . ?
C19A B3A B2A 58.9(10) . . ?
C19A B3A B4A 106.4(12) . . ?
B1A B3A H3AA 122.3 3_656 . ?
B2A B3A H3AA 118.7 . . ?
B5A B3A H3AA 110.1 3_656 . ?
B4A B3A H3AA 117.1 . . ?
B4A B3A B2A 57.2(12) . . ?
C19A B2A B1A 59.4(13) . . ?
C19A B2A B3A 58.2(10) . . ?
C19A B2A H2A 121.6 . . ?
C19A B2A B5A 110.8(15) . . ?
B1A B2A H2A 123.4 . . ?
B3A B2A B1A 105.0(15) . . ?
B3A B2A H2A 122.4 . . ?
B5A B2A B1A 60.5(11) . . ?
B5A B2A B3A 111.3(15) . . ?
B5A B2A H2A 118.4 . . ?
B4A B2A C19A 109.0(14) . . ?
B4A B2A B1A 108.5(17) . . ?
B4A B2A B3A 61.1(10) . . ?
B4A B2A H2A 120.1 . . ?
B4A B2A B5A 63.0(12) . . ?
B1A B5A H5AA 132.0 . . ?
B1A B5A B4A 105.8(13) . . ?
B3A B5A H5AA 116.1 3_656 . ?
B2A B5A B1A 62.1(12) . . ?
B2A B5A H5AA 136.4 . . ?
B2A B5A B4A 57.8(11) . . ?
B4A B5A H5AA 121.1 . . ?
B3A B4A B5A 108.9(12) . . ?
B3A B4A H4AA 119.0 . . ?
B2A B4A B3A 61.7(9) . . ?
B2A B4A B5A 59.2(11) . . ?
B2A B4A H4AA 135.3 . . ?
B5A B4A H4AA 130.2 . . ?
B4A B4A B3A 97.9(15) 3_656 . ?
B4A B4A B2A 120.1(12) 3_656 . ?
B4A B4A B5A 80.8(16) 3_656 . ?
B4A B4A H4AA 104.4 3_656 . ?
P1 C7A H7A 112.8 . . ?
C9A C7A P1 108.4(16) . . ?
C9A C7A H7A 112.8 . . ?
C8A C7A P1 110.4(8) . . ?
C8A C7A H7A 112.8 . . ?
C8A C7A C9A 98.7(15) . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
P1 C10A H10A 100.7 . . ?
C12A C10A P1 116.8(13) . . ?
C12A C10A H10A 100.7 . . ?
C12A C10A C11A 126.0(17) . . ?
C11A C10A P1 107.0(12) . . ?
C11A C10A H10A 100.7 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P2 O2 C6 4.2(3) . . . . ?
Ni1 P2 C13 C14 49.1(4) . . . . ?
Ni1 P2 C13 C15 174.9(4) . . . . ?
Ni1 P2 C16 C18 -41.4(4) . . . . ?
Ni1 P2 C16 C17 83.9(5) . . . . ?
Ni1 P1 O1 C2 7.9(3) . . . . ?
Ni1 P1 C10 C12 -45.0(13) . . . . ?
Ni1 P1 C10 C11 -148.5(10) . . . . ?
Ni1 P1 C7B C9B 13.1(13) . . . . ?
Ni1 P1 C7B C8B -97.6(10) . . . . ?
Ni1 P1 C7A C9A 76.0(11) . . . . ?
Ni1 P1 C7A C8A -176.9(9) . . . . ?
Ni1 P1 C10A C12A -162.1(12) . . . . ?
Ni1 P1 C10A C11A -14.7(16) . . . . ?
Ni1 S1 C19 C19 -156.0(13) . . . 3_656 ?
Ni1 S1 C19 B1 146.8(16) . . . . ?
Ni1 S1 C19 B1 -82(2) . . . 3_656 ?
Ni1 S1 C19 B3 -4.4(13) . . . . ?
Ni1 S1 C19 B2 74.2(16) . . . . ?
Ni1 C1 C6 O2 2.7(5) . . . . ?
Ni1 C1 C6 C5 -176.0(3) . . . . ?
Ni1 C1 C2 O1 -4.3(5) . . . . ?
Ni1 C1 C2 C3 175.6(4) . . . . ?
Ni1 S1A C19A B1A -170.3(15) . . . . ?
Ni1 S1A C19A B1A -43.0(19) . . . 3_656 ?
Ni1 S1A C19A B3A 37.6(16) . . . . ?
Ni1 S1A C19A B2A 117.2(13) . . . . ?
P2 Ni1 C1 C6 0.1(3) . . . . ?
P2 Ni1 C1 C2 -175.1(3) . . . . ?
P2 O2 C6 C1 -4.6(5) . . . . ?
P2 O2 C6 C5 174.2(3) . . . . ?
P1 Ni1 C1 C6 -177.4(3) . . . . ?
P1 Ni1 C1 C2 7.4(3) . . . . ?
P1 O1 C2 C1 -3.4(5) . . . . ?
P1 O1 C2 C3 176.7(4) . . . . ?
S1 Ni1 C1 C6 106.3(7) . . . . ?
S1 Ni1 C1 C2 -68.9(8) . . . . ?
S1 C19 B1 C19 95.4(14) . . . 3_656 ?
S1 C19 B1 B3 127.4(13) . . . 3_656 ?
S1 C19 B1 B2 -118.7(13) . . . . ?
S1 C19 B1 B5 -160.8(16) . . . . ?
S1 C19 B3 B1 -112.2(15) . . . 3_656 ?
S1 C19 B3 B2 116.3(12) . . . . ?
S1 C19 B3 B5 -154.6(11) . . . 3_656 ?
S1 C19 B3 B4 157.8(12) . . . . ?
S1 C19 B2 B1 102(2) . . . . ?
S1 C19 B2 B3 -113.3(18) . . . . ?
S1 C19 B2 B5 142.3(15) . . . . ?
S1 C19 B2 B4 -155.9(14) . . . . ?
O2 P2 C13 C14 -67.0(4) . . . . ?
O2 P2 C13 C15 58.8(4) . . . . ?
O2 P2 C16 C18 73.3(4) . . . . ?
O2 P2 C16 C17 -161.3(5) . . . . ?
O1 P1 C10 C12 68.3(11) . . . . ?
O1 P1 C10 C11 -35.3(12) . . . . ?
O1 P1 C7B C9B -94.5(12) . . . . ?
O1 P1 C7B C8B 154.8(10) . . . . ?
O1 P1 C7A C9A -42.3(12) . . . . ?
O1 P1 C7A C8A 64.8(10) . . . . ?
O1 P1 C10A C12A -46.4(15) . . . . ?
O1 P1 C10A C11A 101.0(12) . . . . ?
O1 C2 C3 C4 -179.9(4) . . . . ?
C19 C19 B1 B3 32.0(13) 3_656 . . 3_656 ?
C19 C19 B1 B2 145.9(17) 3_656 . . . ?
C19 C19 B1 B5 104(3) 3_656 . . . ?
C19 C19 B3 B1 35.9(15) 3_656 . . 3_656 ?
C19 C19 B3 B2 -95.6(17) 3_656 . . . ?
C19 C19 B3 B5 -6.5(17) 3_656 . . 3_656 ?
C19 C19 B3 B4 -54.1(19) 3_656 . . . ?
C19 C19 B2 B1 -28.1(19) 3_656 . . . ?
C19 C19 B2 B3 116.6(14) 3_656 . . . ?
C19 C19 B2 B5 12.3(17) 3_656 . . . ?
C19 C19 B2 B4 74.1(15) 3_656 . . . ?
C19 B1 B2 C19 31.0(16) 3_656 . . . ?
C19 B1 B2 B3 -31.2(16) . . . . ?
C19 B1 B2 B3 0(3) 3_656 . . . ?
C19 B1 B2 B5 -132(2) . . . . ?
C19 B1 B2 B5 -101(3) 3_656 . . . ?
C19 B1 B2 B4 -65(2) 3_656 . . . ?
C19 B1 B2 B4 -95.8(15) . . . . ?
C19 B1 B5 B3 -111(3) . . . 3_656 ?
C19 B1 B5 B3 -48.1(18) 3_656 . . 3_656 ?
C19 B1 B5 B2 39.9(15) . . . . ?
C19 B1 B5 B2 103(2) 3_656 . . . ?
C19 B1 B5 B4 -14(2) 3_656 . . 3_656 ?
C19 B1 B5 B4 -77(2) . . . 3_656 ?
C19 B1 B5 B4 4(3) . . . . ?
C19 B1 B5 B4 67(2) 3_656 . . . ?
C19 B3 B2 B1 32.1(16) . . . . ?
C19 B3 B2 B5 94.5(13) . . . . ?
C19 B3 B2 B4 131.3(15) . . . . ?
C19 B3 B4 B2 -41.4(12) . . . . ?
C19 B3 B4 B5 -4(2) . . . . ?
C19 B3 B4 B5 85.5(14) . . . 3_656 ?
C19 B3 B4 B4 45(2) . . . 3_656 ?
C19 B2 B5 B1 -41.2(18) . . . . ?
C19 B2 B5 B3 -16.4(16) . . . 3_656 ?
C19 B2 B5 B4 50.5(19) . . . 3_656 ?
C19 B2 B5 B4 97.6(14) . . . . ?
C19 B2 B4 B3 40.9(12) . . . . ?
C19 B2 B4 B5 -98.4(13) . . . . ?
C19 B2 B4 B5 -12.6(17) . . . 3_656 ?
C19 B2 B4 B4 -71.1(15) . . . 3_656 ?
C1 C2 C3 C4 0.2(7) . . . . ?
C5 C4 C3 C2 0.1(8) . . . . ?
C6 C1 C2 O1 -179.9(4) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
C6 C5 C4 C3 -0.4(8) . . . . ?
C2 C1 C6 O2 178.3(3) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C4 C5 C6 O2 -178.1(4) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C13 P2 O2 C6 128.7(3) . . . . ?
C13 P2 C16 C18 179.7(4) . . . . ?
C13 P2 C16 C17 -54.9(5) . . . . ?
C16 P2 O2 C6 -120.0(3) . . . . ?
C16 P2 C13 C14 -171.7(3) . . . . ?
C16 P2 C13 C15 -45.9(5) . . . . ?
B1 C19 B1 C19 -42(3) 3_656 . . 3_656 ?
B1 C19 B1 B3 -10(3) 3_656 . . 3_656 ?
B1 C19 B1 B2 103.6(18) 3_656 . . . ?
B1 C19 B1 B5 61(2) 3_656 . . . ?
B1 C19 B3 B1 97(3) . . . 3_656 ?
B1 C19 B3 B2 -131.5(16) 3_656 . . . ?
B1 C19 B3 B2 -34.6(19) . . . . ?
B1 C19 B3 B5 -42.4(14) 3_656 . . 3_656 ?
B1 C19 B3 B5 54(2) . . . 3_656 ?
B1 C19 B3 B4 -90.0(17) 3_656 . . . ?
B1 C19 B3 B4 7(2) . . . . ?
B1 C19 B2 B1 -99(2) 3_656 . . . ?
B1 C19 B2 B3 144.8(19) . . . . ?
B1 C19 B2 B3 45.6(18) 3_656 . . . ?
B1 C19 B2 B5 -59(2) 3_656 . . . ?
B1 C19 B2 B5 40.4(17) . . . . ?
B1 C19 B2 B4 102.3(18) . . . . ?
B1 C19 B2 B4 3(2) 3_656 . . . ?
B1 B3 B2 C19 -37.6(11) 3_656 . . . ?
B1 B3 B2 B1 -5.5(18) 3_656 . . . ?
B1 B3 B2 B5 56.9(15) 3_656 . . . ?
B1 B3 B2 B4 93.7(15) 3_656 . . . ?
B1 B3 B4 B2 -95.7(18) 3_656 . . . ?
B1 B3 B4 B5 31.2(16) 3_656 . . 3_656 ?
B1 B3 B4 B5 -58(2) 3_656 . . . ?
B1 B3 B4 B4 -9(2) 3_656 . . 3_656 ?
B1 B2 B5 B3 24.8(18) . . . 3_656 ?
B1 B2 B5 B4 139(2) . . . . ?
B1 B2 B5 B4 92(2) . . . 3_656 ?
B1 B2 B4 B3 103.3(16) . . . . ?
B1 B2 B4 B5 -36.0(15) . . . . ?
B1 B2 B4 B5 50(2) . . . 3_656 ?
B1 B2 B4 B4 -8.6(19) . . . 3_656 ?
B1 B5 B4 B3 0(2) . . . . ?
B1 B5 B4 B2 36.4(18) . . . . ?
B1 B5 B4 B5 -73(2) . . . 3_656 ?
B1 B5 B4 B4 -103.7(19) . . . 3_656 ?
C10 P1 O1 C2 -111.3(5) . . . . ?
C10 P1 C7B C9B 162.9(13) . . . . ?
C10 P1 C7B C8B 52.2(12) . . . . ?
B3 C19 B1 C19 -111.1(14) . . . 3_656 ?
B3 C19 B1 B3 -79(2) . . . 3_656 ?
B3 C19 B1 B2 34.8(18) . . . . ?
B3 C19 B1 B5 -7(3) . . . . ?
B3 C19 B2 B1 -145(2) . . . . ?
B3 C19 B2 B5 -104.4(14) . . . . ?
B3 C19 B2 B4 -42.5(12) . . . . ?
B3 B1 B2 C19 100(3) 3_656 . . . ?
B3 B1 B2 B3 69(3) 3_656 . . . ?
B3 B1 B2 B5 -32.3(19) 3_656 . . . ?
B3 B1 B2 B4 4(3) 3_656 . . . ?
B3 B1 B5 B2 150.8(19) 3_656 . . . ?
B3 B1 B5 B4 33.7(16) 3_656 . . 3_656 ?
B3 B1 B5 B4 115.1(18) 3_656 . . . ?
B3 B2 B5 B1 -101.6(18) . . . . ?
B3 B2 B5 B3 -76.8(14) . . . 3_656 ?
B3 B2 B5 B4 -10(2) . . . 3_656 ?
B3 B2 B5 B4 37.2(12) . . . . ?
B3 B2 B4 B5 -139.3(13) . . . . ?
B3 B2 B4 B5 -53.5(15) . . . 3_656 ?
B3 B2 B4 B4 -111.9(16) . . . 3_656 ?
B3 B5 B4 B3 58(2) 3_656 . . . ?
B3 B5 B4 B2 94.6(16) 3_656 . . . ?
B3 B5 B4 B5 -15(2) 3_656 . . 3_656 ?
B3 B5 B4 B4 -45.5(12) 3_656 . . 3_656 ?
B2 C19 B1 C19 -145.9(17) . . . 3_656 ?
B2 C19 B1 B3 -113.9(18) . . . 3_656 ?
B2 C19 B1 B5 -42.1(16) . . . . ?
B2 C19 B3 B1 131.5(16) . . . 3_656 ?
B2 C19 B3 B5 89.1(13) . . . 3_656 ?
B2 C19 B3 B4 41.5(13) . . . . ?
B2 B1 B5 B3 -150.8(19) . . . 3_656 ?
B2 B1 B5 B4 -35.7(17) . . . . ?
B2 B1 B5 B4 -117.0(17) . . . 3_656 ?
B2 B3 B4 B5 37.8(14) . . . . ?
B2 B3 B4 B5 126.9(14) . . . 3_656 ?
B2 B3 B4 B4 86.4(15) . . . 3_656 ?
B2 B5 B4 B3 -36.8(13) . . . . ?
B2 B5 B4 B5 -109.1(12) . . . 3_656 ?
B2 B5 B4 B4 -140.1(13) . . . 3_656 ?
B5 B1 B2 C19 132(2) . . . . ?
B5 B1 B2 B3 101.2(15) . . . . ?
B5 B1 B2 B4 36.6(16) . . . . ?
B5 B3 B2 C19 -95.1(14) 3_656 . . . ?
B5 B3 B2 B1 -63.0(17) 3_656 . . . ?
B5 B3 B2 B5 -0.6(14) 3_656 . . . ?
B5 B3 B2 B4 36.1(12) 3_656 . . . ?
B5 B3 B4 B2 -126.9(14) 3_656 . . . ?
B5 B3 B4 B5 -89.2(17) 3_656 . . . ?
B5 B3 B4 B4 -40.5(16) 3_656 . . 3_656 ?
B5 B2 B4 B3 139.3(13) . . . . ?
B5 B2 B4 B5 85.8(16) . . . 3_656 ?
B5 B2 B4 B4 27.4(11) . . . 3_656 ?
C7B P1 O1 C2 135.8(4) . . . . ?
C7B P1 C10 C12 161.0(11) . . . . ?
C7B P1 C10 C11 57.4(13) . . . . ?
B4 B3 B2 C19 -131.3(15) . . . . ?
B4 B3 B2 B1 -99.2(17) . . . . ?
B4 B3 B2 B5 -36.7(11) . . . . ?
B4 B2 B5 B1 -139(2) . . . . ?
B4 B2 B5 B3 -114.0(16) . . . 3_656 ?
B4 B2 B5 B4 -47.1(18) . . . 3_656 ?
B4 B5 B4 B3 103.3(18) 3_656 . . . ?
B4 B5 B4 B2 140.1(13) 3_656 . . . ?
B4 B5 B4 B5 31.0(17) 3_656 . . 3_656 ?
S1A Ni1 C1 C6 38.5(9) . . . . ?
S1A Ni1 C1 C2 -136.7(7) . . . . ?
S1A C19A B1A C19A 115.0(10) . . . 3_656 ?
S1A C19A B1A B3A 155.1(12) . . . 3_656 ?
S1A C19A B1A B2A -115.5(14) . . . . ?
S1A C19A B1A B5A -146.7(18) . . . . ?
S1A C19A B3A B1A -107.5(16) . . . 3_656 ?
S1A C19A B3A B2A 111.1(14) . . . . ?
S1A C19A B3A B5A -131.9(13) . . . 3_656 ?
S1A C19A B3A B4A 144.4(15) . . . . ?
S1A C19A B2A B1A 103(2) . . . . ?
S1A C19A B2A B3A -120.8(17) . . . . ?
S1A C19A B2A B5A 136.3(16) . . . . ?
S1A C19A B2A B4A -156.2(15) . . . . ?
C19A B1A B2A C19A 50.0(15) 3_656 . . . ?
C19A B1A B2A B3A -37.6(16) . . . . ?
C19A B1A B2A B3A 12(2) 3_656 . . . ?
C19A B1A B2A B5A -144(2) . . . . ?
C19A B1A B2A B5A -94(2) 3_656 . . . ?
C19A B1A B2A B4A -52(2) 3_656 . . . ?
C19A B1A B2A B4A -101.6(15) . . . . ?
C19A B1A B5A B3A -94(2) . . . 3_656 ?
C19A B1A B5A B3A -21.5(12) 3_656 . . 3_656 ?
C19A B1A B5A B2A 104.0(17) 3_656 . . . ?
C19A B1A B5A B2A 31.2(17) . . . . ?
C19A B1A B5A B4A 65(2) 3_656 . . . ?
C19A B1A B5A B4A -8(3) . . . . ?
C19A B3A B2A B1A 38.2(16) . . . . ?
C19A B3A B2A B5A 101.9(16) . . . . ?
C19A B3A B2A B4A 141.2(16) . . . . ?
C19A B3A B4A B2A -34.0(14) . . . . ?
C19A B3A B4A B5A 3(2) . . . . ?
C19A B3A B4A B4A 86.0(16) . . . 3_656 ?
C19A B2A B5A B1A -32.9(19) . . . . ?
C19A B2A B5A B3A 19.4(18) . . . 3_656 ?
C19A B2A B5A B4A 101.4(15) . . . . ?
C19A B2A B4A B3A 34.3(12) . . . . ?
C19A B2A B4A B5A -104.2(16) . . . . ?
C19A B2A B4A B4A -48(2) . . . 3_656 ?
B1A C19A B1A C19A -18(2) 3_656 . . 3_656 ?
B1A C19A B1A B3A 22(2) 3_656 . . 3_656 ?
B1A C19A B1A B2A 111.8(17) 3_656 . . . ?
B1A C19A B1A B5A 81(2) 3_656 . . . ?
B1A C19A B3A B1A 99.8(18) . . . 3_656 ?
B1A C19A B3A B2A -41.6(18) . . . . ?
B1A C19A B3A B2A -141.4(14) 3_656 . . . ?
B1A C19A B3A B5A 75(2) . . . 3_656 ?
B1A C19A B3A B5A -24.4(13) 3_656 . . 3_656 ?
B1A C19A B3A B4A -8(2) . . . . ?
B1A C19A B3A B4A -108.1(16) 3_656 . . . ?
B1A C19A B2A B1A -96.5(19) 3_656 . . . ?
B1A C19A B2A B3A 136.1(19) . . . . ?
B1A C19A B2A B3A 39.7(15) 3_656 . . . ?
B1A C19A B2A B5A -63.2(19) 3_656 . . . ?
B1A C19A B2A B5A 33.3(18) . . . . ?
B1A C19A B2A B4A 4(2) 3_656 . . . ?
B1A C19A B2A B4A 100.7(19) . . . . ?
B1A B3A B2A C19A -36.6(13) 3_656 . . . ?
B1A B3A B2A B1A 2(2) 3_656 . . . ?
B1A B3A B2A B5A 65(2) 3_656 . . . ?
B1A B3A B2A B4A 104.6(18) 3_656 . . . ?
B1A B3A B4A B2A -101.1(19) 3_656 . . . ?
B1A B3A B4A B5A -64(2) 3_656 . . . ?
B1A B3A B4A B4A 19(2) 3_656 . . 3_656 ?
B1A B2A B5A B3A 52.3(18) . . . 3_656 ?
B1A B2A B5A B4A 134.2(19) . . . . ?
B1A B2A B4A B3A 97.4(15) . . . . ?
B1A B2A B4A B5A -41.1(16) . . . . ?
B1A B2A B4A B4A 15(2) . . . 3_656 ?
B1A B5A B4A B3A 3(3) . . . . ?
B1A B5A B4A B2A 41.2(18) . . . . ?
B1A B5A B4A B4A -92.2(19) . . . 3_656 ?
B3A C19A B1A C19A -88.0(13) . . . 3_656 ?
B3A C19A B1A B3A -48(2) . . . 3_656 ?
B3A C19A B1A B2A 41.5(16) . . . . ?
B3A C19A B1A B5A 10(3) . . . . ?
B3A C19A B2A B1A -136.1(19) . . . . ?
B3A C19A B2A B5A -102.8(15) . . . . ?
B3A C19A B2A B4A -35.4(13) . . . . ?
B3A B1A B2A C19A 101(2) 3_656 . . . ?
B3A B1A B2A B3A 63.2(17) 3_656 . . . ?
B3A B1A B2A B5A -43.0(13) 3_656 . . . ?
B3A B1A B2A B4A -0.7(18) 3_656 . . . ?
B3A B1A B5A B2A 125.4(15) 3_656 . . . ?
B3A B1A B5A B4A 86.4(17) 3_656 . . . ?
B3A B2A B5A B1A -95.7(18) . . . . ?
B3A B2A B5A B3A -43.4(16) . . . 3_656 ?
B3A B2A B5A B4A 38.5(13) . . . . ?
B3A B2A B4A B5A -138.5(14) . . . . ?
B3A B2A B4A B4A -83(2) . . . 3_656 ?
B3A B5A B4A B3A 70.8(18) 3_656 . . . ?
B3A B5A B4A B2A 108.9(14) 3_656 . . . ?
B3A B5A B4A B4A -24.5(11) 3_656 . . 3_656 ?
B2A C19A B1A C19A -129.5(14) . . . 3_656 ?
B2A C19A B1A B3A -89.4(17) . . . 3_656 ?
B2A C19A B1A B5A -31.2(19) . . . . ?
B2A C19A B3A B1A 141.4(14) . . . 3_656 ?
B2A C19A B3A B5A 117.0(15) . . . 3_656 ?
B2A C19A B3A B4A 33.3(14) . . . . ?
B2A B1A B5A B3A -125.4(15) . . . 3_656 ?
B2A B1A B5A B4A -39.1(17) . . . . ?
B2A B3A B4A B5A 37.0(14) . . . . ?
B2A B3A B4A B4A 120.0(15) . . . 3_656 ?
B2A B5A B4A B3A -38.1(14) . . . . ?
B2A B5A B4A B4A -133.4(12) . . . 3_656 ?
B5A B1A B2A C19A 144(2) . . . . ?
B5A B1A B2A B3A 106.3(17) . . . . ?
B5A B1A B2A B4A 42.3(16) . . . . ?
B5A B3A B2A C19A -98.9(18) 3_656 . . . ?
B5A B3A B2A B1A -61(2) 3_656 . . . ?
B5A B3A B2A B5A 3(2) 3_656 . . . ?
B5A B3A B2A B4A 42.4(18) 3_656 . . . ?
B5A B3A B4A B2A -145.3(14) 3_656 . . . ?
B5A B3A B4A B5A -108.2(17) 3_656 . . . ?
B5A B3A B4A B4A -25.3(14) 3_656 . . 3_656 ?
B5A B2A B4A B3A 138.5(14) . . . . ?
B5A B2A B4A B4A 56(2) . . . 3_656 ?
B4A B3A B2A C19A -141.2(16) . . . . ?
B4A B3A B2A B1A -103.1(17) . . . . ?
B4A B3A B2A B5A -39.4(14) . . . . ?
B4A B2A B5A B1A -134.2(19) . . . . ?
B4A B2A B5A B3A -82.0(15) . . . 3_656 ?
C7A P1 O1 C2 128.7(4) . . . . ?
C7A P1 C10A C12A 72.5(16) . . . . ?
C7A P1 C10A C11A -140.1(13) . . . . ?
C10A P1 O1 C2 -119.8(6) . . . . ?
C10A P1 C7A C9A -151.2(12) . . . . ?
C10A P1 C7A C8A -44.0(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
;
####################################################################### 
# 
# 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_cbl-0624
_database_code_depnum_ccdc_archive 'CCDC 1938594'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        iPr-POCOP-Pt-o-CB
_chemical_formula_moiety         'C20 H42 B10 O2 P2 Pt'
_chemical_formula_sum            'C20 H42 B10 O2 P2 Pt'
_chemical_formula_weight         679.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 P1 B1 C1 H1 O1'
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'
O O 0.0492 0.0322 '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'
Pt Pt -4.5932 6.9264 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.1407(2)
_cell_length_b                   15.2729(2)
_cell_length_c                   28.7118(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5762.36(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      72.3330
_cell_measurement_theta_min      4.6870
_shelx_estimated_absorpt_T_max   0.398
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    10.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13232
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.473
_diffrn_reflns_theta_min         4.699
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00 113.00   1.00    1.00    --   40.64  63.00 -93.00  102
  2  ω     74.00 176.00   1.00    2.79    --  103.55  63.00 -93.00  102
  3  ω     26.00 137.00   1.00    2.79    --  103.55 -79.00 -99.00  111
  4  ω    100.00 178.00   1.00    2.79    --  103.55  81.00 135.00   78
  5  ω    -65.00  34.00   1.00    1.00    --  -40.64  38.00 150.00   99
  6  ω     23.00  97.00   1.00    1.00    --   40.64-125.00 120.00   74
  7  ω    100.00 178.00   1.00    2.79    --  103.55 111.00-150.00   78
  8  ω     31.00 129.00   1.00    2.79    --  103.55 -45.00 120.00   98
  9  ω     12.00  59.00   1.00    1.00    --   40.64  57.00 120.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0122945000
_diffrn_orient_matrix_UB_12      0.0703204000
_diffrn_orient_matrix_UB_13      0.0796894000
_diffrn_orient_matrix_UB_21      0.0446018000
_diffrn_orient_matrix_UB_22      0.0225235000
_diffrn_orient_matrix_UB_23      -0.0597702000
_diffrn_orient_matrix_UB_31      -0.0271889000
_diffrn_orient_matrix_UB_32      0.0686806000
_diffrn_orient_matrix_UB_33      -0.0618453000
_diffrn_oxdiff_digest_frames     
;
0126f31ce86d5f004c600e33cbd07aa685000325e61
;
_diffrn_oxdiff_digest_hkl        
;
01f93707c2a413a11b9db14743637dad9046bc
;
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2666
_reflns_number_total             2940
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (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         0.976
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.000040(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+22.5832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B4) \\sim Ueq, Uanis(B7) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B10) \\sim
Ueq, Uanis(B6) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(B9) \\sim Ueq, Uanis(B8)
\\sim Ueq, Uanis(B5) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(C12) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C2, C12, B1, B2, B3, B4, B5, B6, B7, B8, B9, B10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C12(0.5) H12(0.5) B1(0.5) H1(0.5) B3(0.5) H3(0.5) B4(0.5) H4A(0.5)
 B5(0.5) H5A(0.5) B6(0.5) H6A(0.5) B7(0.5) H7A(0.5) B8(0.5) H8(0.5) B9(0.5)
 H9(0.5) B10(0.5) H10(0.5)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
5.d Boron cage BH refined with riding coordinates:
 C12(H12), B1(H1), B3(H3), B4(H4A), B5(H5A), B6(H6A), B7(H7A), B8(H8), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pt1 Pt 0.500000 0.36469(2) 0.37458(2) 0.01984(8) Uani 1 2 d S T P A .
P1 P 0.32874(6) 0.37759(5) 0.36142(3) 0.02292(16) Uani 1 1 d . . . . .
O1 O 0.31876(17) 0.43368(17) 0.31261(8) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.500000 0.4330(3) 0.31433(14) 0.0235(9) Uani 1 2 d S T P . .
C2 C 0.500000 0.2931(3) 0.43818(14) 0.0214(8) Uani 1 2 d S TU P . .
C3 C 0.4106(2) 0.4581(2) 0.29244(11) 0.0271(7) Uani 1 1 d . . . . .
C4 C 0.2523(3) 0.4442(2) 0.40099(11) 0.0323(7) Uani 1 1 d . . . . .
H4 H 0.231349 0.406475 0.426907 0.039 Uiso 1 1 calc R . . . .
C5 C 0.4081(3) 0.5062(2) 0.25151(12) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.346583 0.522283 0.237966 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2595(3) 0.2774(2) 0.34676(11) 0.0314(7) Uani 1 1 d . . . . .
H6 H 0.252330 0.243698 0.375613 0.038 Uiso 1 1 calc R . . . .
C7 C 0.500000 0.5297(4) 0.23139(16) 0.0372(12) Uani 1 2 d S T P . .
H7 H 0.500000 0.561720 0.203849 0.045 Uiso 1 2 calc RS T P . .
C8 C 0.3255(3) 0.2231(3) 0.31382(16) 0.0563(12) Uani 1 1 d . . . . .
H8A H 0.336479 0.255169 0.285491 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.291697 0.168959 0.306894 0.084 Uiso 1 1 calc GR . . . .
H8C H 0.389793 0.211182 0.328366 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.1568(3) 0.4831(3) 0.38010(17) 0.0602(13) Uani 1 1 d . . . . .
H9A H 0.175115 0.525463 0.356852 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.117795 0.511107 0.404124 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.116987 0.437516 0.366063 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.3171(4) 0.5167(4) 0.4210(3) 0.096(2) Uani 1 1 d . . . . .
H10A H 0.376158 0.491898 0.435659 0.144 Uiso 1 1 calc GR . . . .
H10B H 0.278439 0.548841 0.443629 0.144 Uiso 1 1 calc GR . . . .
H10C H 0.338044 0.555381 0.396460 0.144 Uiso 1 1 calc GR . . . .
C11 C 0.1537(3) 0.2888(4) 0.3267(2) 0.0713(16) Uani 1 1 d . . . . .
H11A H 0.109619 0.313250 0.350001 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.127747 0.232921 0.317039 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.156561 0.327475 0.300379 0.107 Uiso 1 1 calc GR . . . .
C12 C 0.4558(8) 0.3382(5) 0.4885(2) 0.052(2) Uani 0.5 1 d . U . A -1
H12 H 0.430255 0.406641 0.490695 0.062 Uiso 0.5 1 calc R . . A -1
B1 B 0.5948(10) 0.2890(10) 0.4775(4) 0.050(3) Uani 0.5 1 d . U . A -1
H1 H 0.666187 0.325717 0.473147 0.061 Uiso 0.5 1 calc R . . A -1
B2 B 0.500000 0.1749(6) 0.5353(2) 0.0602(19) Uani 1 2 d S TU P . .
H2 H 0.500000 0.131(5) 0.565(3) 0.11(3) Uiso 1 2 d S T P . .
B3 B 0.4027(10) 0.1637(6) 0.4924(3) 0.0335(19) Uani 0.5 1 d . U . A -1
H3 H 0.340083 0.117218 0.498479 0.040 Uiso 0.5 1 calc R . . A -1
B4 B 0.4009(7) 0.2576(5) 0.5232(2) 0.0265(15) Uani 0.5 1 d . U . A -1
H4A H 0.339118 0.273267 0.547701 0.032 Uiso 0.5 1 calc R . . A -1
B5 B 0.5776(9) 0.2073(10) 0.4467(5) 0.052(3) Uani 0.5 1 d . U . A -1
H5A H 0.633486 0.191462 0.419442 0.063 Uiso 0.5 1 calc R . . A -1
B6 B 0.5189(9) 0.1256(6) 0.4790(3) 0.058(3) Uani 0.5 1 d . U . A -1
H6A H 0.532026 0.055031 0.474167 0.070 Uiso 0.5 1 calc R . . A -1
B7 B 0.5312(9) 0.2850(9) 0.5343(3) 0.070(3) Uani 0.5 1 d . U . A -1
H7A H 0.554534 0.323314 0.564907 0.084 Uiso 0.5 1 calc R . . A -1
B8 B 0.3880(8) 0.2579(8) 0.4627(3) 0.033(2) Uani 0.5 1 d . U . A -1
H8 H 0.314753 0.272642 0.445941 0.039 Uiso 0.5 1 calc R . . A -1
B9 B 0.4579(10) 0.1858(6) 0.4378(3) 0.042(2) Uani 0.5 1 d . U . A -1
H9 H 0.432703 0.154921 0.405185 0.050 Uiso 0.5 1 calc R . . A -1
B10 B 0.6041(13) 0.1941(13) 0.5054(6) 0.081(3) Uani 0.5 1 d . U . A -1
H10 H 0.676472 0.168443 0.518994 0.097 Uiso 0.5 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
Pt1 P1 2.2905(8) 12_655 ?
Pt1 P1 2.2905(8) . ?
Pt1 C1 2.020(4) . ?
Pt1 C2 2.128(4) . ?
P1 O1 1.648(2) . ?
P1 C4 1.826(3) . ?
P1 C6 1.829(3) . ?
O1 C3 1.390(4) . ?
C1 C3 1.387(4) . ?
C1 C3 1.387(4) 12_655 ?
C2 C12 1.703(7) . ?
C2 B1 1.681(12) . ?
C2 B5 1.678(13) . ?
C2 B8 1.717(10) . ?
C2 B9 1.730(11) . ?
C3 C5 1.386(4) . ?
C4 H4 0.9800 . ?
C4 C9 1.512(5) . ?
C4 C10 1.511(6) . ?
C5 H5 0.9300 . ?
C5 C7 1.386(4) . ?
C6 H6 0.9800 . ?
C6 C8 1.528(5) . ?
C6 C11 1.516(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 1.1000 . ?
C12 B1 2.000(19) . ?
C12 B4 1.740(10) . ?
C12 B7 1.835(14) . ?
C12 B8 1.686(13) . ?
B1 H1 1.1000 . ?
B1 B5 1.55(2) . ?
B1 B7 1.833(16) . ?
B1 B10 1.661(19) . ?
B2 H2 1.08(9) . ?
B2 B3 1.785(13) . ?
B2 B4 1.847(10) . ?
B2 B6 1.801(13) . ?
B2 B7 1.731(15) . ?
B2 B10 1.642(17) . ?
B3 H3 1.1000 . ?
B3 B4 1.686(10) . ?
B3 B6 1.679(16) . ?
B3 B8 1.683(14) . ?
B3 B9 1.758(12) . ?
B4 H4A 1.1000 . ?
B4 B7 1.792(15) . ?
B4 B8 1.745(12) . ?
B5 H5A 1.1000 . ?
B5 B6 1.736(15) . ?
B5 B9 1.627(19) . ?
B5 B10 1.73(2) . ?
B6 H6A 1.1000 . ?
B6 B9 1.699(14) . ?
B6 B10 1.71(2) . ?
B7 H7A 1.1000 . ?
B7 B10 1.88(2) . ?
B8 H8 1.1000 . ?
B8 B9 1.602(14) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?

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
P1 Pt1 P1 158.56(4) 12_655 . ?
C1 Pt1 P1 79.300(19) . . ?
C1 Pt1 P1 79.299(19) . 12_655 ?
C1 Pt1 C2 179.83(17) . . ?
C2 Pt1 P1 100.702(19) . . ?
C2 Pt1 P1 100.703(19) . 12_655 ?
O1 P1 Pt1 105.26(8) . . ?
O1 P1 C4 101.31(14) . . ?
O1 P1 C6 101.51(14) . . ?
C4 P1 Pt1 119.08(12) . . ?
C4 P1 C6 109.58(16) . . ?
C6 P1 Pt1 117.04(12) . . ?
C3 O1 P1 115.15(19) . . ?
C3 C1 Pt1 122.10(19) 12_655 . ?
C3 C1 Pt1 122.10(19) . . ?
C3 C1 C3 115.8(4) 12_655 . ?
C12 C2 Pt1 121.4(3) . . ?
C12 C2 B8 59.1(5) . . ?
C12 C2 B9 106.2(4) . . ?
B1 C2 Pt1 126.5(4) . . ?
B1 C2 C12 72.4(7) . . ?
B1 C2 B8 110.3(5) . . ?
B1 C2 B9 101.9(7) . . ?
B5 C2 Pt1 121.7(5) . . ?
B5 C2 C12 113.5(6) . . ?
B5 C2 B1 54.8(7) . . ?
B5 C2 B8 102.5(7) . . ?
B5 C2 B9 57.0(8) . . ?
B8 C2 Pt1 120.8(3) . . ?
B8 C2 B9 55.4(5) . . ?
B9 C2 Pt1 118.8(4) . . ?
C1 C3 O1 118.2(3) . . ?
C5 C3 O1 118.3(3) . . ?
C5 C3 C1 123.5(3) . . ?
P1 C4 H4 107.4 . . ?
C9 C4 P1 115.4(3) . . ?
C9 C4 H4 107.4 . . ?
C10 C4 P1 109.5(3) . . ?
C10 C4 H4 107.4 . . ?
C10 C4 C9 109.3(4) . . ?
C3 C5 H5 121.0 . . ?
C7 C5 C3 118.0(3) . . ?
C7 C5 H5 121.0 . . ?
P1 C6 H6 107.0 . . ?
C8 C6 P1 108.3(3) . . ?
C8 C6 H6 107.0 . . ?
C11 C6 P1 116.6(3) . . ?
C11 C6 H6 107.0 . . ?
C11 C6 C8 110.4(3) . . ?
C5 C7 C5 121.3(4) . 12_655 ?
C5 C7 H7 119.4 . . ?
C5 C7 H7 119.4 12_655 . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12 122.4 . . ?
C2 C12 B1 53.3(4) . . ?
C2 C12 B4 110.0(5) . . ?
C2 C12 B7 104.1(6) . . ?
B1 C12 H12 130.1 . . ?
B4 C12 H12 120.9 . . ?
B4 C12 B1 101.8(6) . . ?
B4 C12 B7 60.1(5) . . ?
B7 C12 H12 123.0 . . ?
B7 C12 B1 56.9(5) . . ?
B8 C12 C2 60.9(4) . . ?
B8 C12 H12 123.7 . . ?
B8 C12 B1 98.0(6) . . ?
B8 C12 B4 61.2(5) . . ?
B8 C12 B7 106.1(6) . . ?
C2 B1 C12 54.3(5) . . ?
C2 B1 H1 122.5 . . ?
C2 B1 B7 105.1(8) . . ?
C12 B1 H1 127.3 . . ?
B5 B1 C2 62.5(6) . . ?
B5 B1 C12 105.1(8) . . ?
B5 B1 H1 118.1 . . ?
B5 B1 B7 114.5(9) . . ?
B5 B1 B10 65.3(10) . . ?
B7 B1 C12 57.0(6) . . ?
B7 B1 H1 120.4 . . ?
B10 B1 C2 114.3(9) . . ?
B10 B1 C12 108.6(9) . . ?
B10 B1 H1 115.8 . . ?
B10 B1 B7 64.9(9) . . ?
B3 B2 H2 119(3) . . ?
B3 B2 B4 55.3(4) . . ?
B3 B2 B6 55.8(6) . . ?
B4 B2 H2 125(2) . . ?
B6 B2 H2 117(5) . . ?
B6 B2 B4 102.4(5) . . ?
B7 B2 H2 128(4) . . ?
B7 B2 B3 104.6(6) . . ?
B7 B2 B4 60.0(6) . . ?
B7 B2 B6 111.0(5) . . ?
B10 B2 H2 121.4(12) . . ?
B10 B2 B3 104.7(7) . . ?
B10 B2 B4 111.6(7) . . ?
B10 B2 B6 59.3(8) . . ?
B10 B2 B7 67.7(8) . . ?
B2 B3 H3 119.2 . . ?
B4 B3 B2 64.2(5) . . ?
B4 B3 H3 117.0 . . ?
B4 B3 B9 108.1(6) . . ?
B6 B3 B2 62.6(7) . . ?
B6 B3 H3 119.6 . . ?
B6 B3 B4 115.3(9) . . ?
B6 B3 B8 106.5(7) . . ?
B6 B3 B9 59.2(6) . . ?
B8 B3 B2 110.4(7) . . ?
B8 B3 H3 123.2 . . ?
B8 B3 B4 62.4(6) . . ?
B8 B3 B9 55.4(5) . . ?
B9 B3 B2 107.5(8) . . ?
B9 B3 H3 125.1 . . ?
C12 B4 B2 107.4(6) . . ?
C12 B4 H4A 121.2 . . ?
C12 B4 B7 62.6(5) . . ?
C12 B4 B8 57.9(5) . . ?
B2 B4 H4A 123.3 . . ?
B3 B4 C12 107.2(5) . . ?
B3 B4 B2 60.5(6) . . ?
B3 B4 H4A 122.1 . . ?
B3 B4 B7 106.2(8) . . ?
B3 B4 B8 58.7(6) . . ?
B7 B4 B2 56.8(6) . . ?
B7 B4 H4A 122.7 . . ?
B8 B4 B2 104.9(6) . . ?
B8 B4 H4A 124.4 . . ?
B8 B4 B7 105.5(6) . . ?
C2 B5 H5A 118.3 . . ?
C2 B5 B6 111.7(7) . . ?
C2 B5 B10 110.8(11) . . ?
B1 B5 C2 62.7(7) . . ?
B1 B5 H5A 119.1 . . ?
B1 B5 B6 109.9(9) . . ?
B1 B5 B9 113.2(10) . . ?
B1 B5 B10 60.6(10) . . ?
B6 B5 H5A 121.2 . . ?
B9 B5 C2 63.1(7) . . ?
B9 B5 H5A 119.4 . . ?
B9 B5 B6 60.6(7) . . ?
B9 B5 B10 108.8(10) . . ?
B10 B5 H5A 122.1 . . ?
B10 B5 B6 59.1(8) . . ?
B2 B6 H6A 123.0 . . ?
B3 B6 B2 61.6(5) . . ?
B3 B6 B5 106.1(7) . . ?
B3 B6 H6A 120.7 . . ?
B3 B6 B9 62.7(6) . . ?
B3 B6 B10 106.4(8) . . ?
B5 B6 B2 103.9(8) . . ?
B5 B6 H6A 124.6 . . ?
B9 B6 B2 109.4(6) . . ?
B9 B6 B5 56.5(6) . . ?
B9 B6 H6A 121.1 . . ?
B9 B6 B10 106.6(8) . . ?
B10 B6 B2 55.7(7) . . ?
B10 B6 B5 60.4(8) . . ?
B10 B6 H6A 123.6 . . ?
C12 B7 H7A 119.2 . . ?
C12 B7 B10 106.6(7) . . ?
B1 B7 C12 66.1(6) . . ?
B1 B7 H7A 124.5 . . ?
B1 B7 B10 53.2(7) . . ?
B2 B7 C12 108.3(6) . . ?
B2 B7 B1 99.0(8) . . ?
B2 B7 B4 63.2(4) . . ?
B2 B7 H7A 124.7 . . ?
B2 B7 B10 53.9(6) . . ?
B4 B7 C12 57.3(5) . . ?
B4 B7 B1 106.6(6) . . ?
B4 B7 H7A 122.2 . . ?
B4 B7 B10 103.7(8) . . ?
B10 B7 H7A 127.1 . . ?
C2 B8 B4 109.1(6) . . ?
C2 B8 H8 120.4 . . ?
C12 B8 C2 60.0(4) . . ?
C12 B8 B4 60.9(5) . . ?
C12 B8 H8 120.4 . . ?
B3 B8 C2 112.2(8) . . ?
B3 B8 C12 109.8(7) . . ?
B3 B8 B4 58.9(4) . . ?
B3 B8 H8 119.7 . . ?
B4 B8 H8 121.4 . . ?
B9 B8 C2 62.7(6) . . ?
B9 B8 C12 113.2(8) . . ?
B9 B8 B3 64.7(7) . . ?
B9 B8 B4 112.7(8) . . ?
B9 B8 H8 116.5 . . ?
C2 B9 B3 108.0(6) . . ?
C2 B9 H9 120.5 . . ?
B3 B9 H9 123.5 . . ?
B5 B9 C2 59.9(8) . . ?
B5 B9 B3 107.4(10) . . ?
B5 B9 B6 62.9(8) . . ?
B5 B9 H9 120.7 . . ?
B6 B9 C2 111.0(8) . . ?
B6 B9 B3 58.1(6) . . ?
B6 B9 H9 120.2 . . ?
B8 B9 C2 61.9(5) . . ?
B8 B9 B3 59.9(6) . . ?
B8 B9 B5 110.2(10) . . ?
B8 B9 B6 109.4(7) . . ?
B8 B9 H9 120.2 . . ?
B1 B10 B5 54.1(8) . . ?
B1 B10 B6 105.8(10) . . ?
B1 B10 B7 62.0(9) . . ?
B1 B10 H10 123.1 . . ?
B2 B10 B1 110.3(12) . . ?
B2 B10 B5 111.2(10) . . ?
B2 B10 B6 65.0(8) . . ?
B2 B10 B7 58.4(8) . . ?
B2 B10 H10 118.1 . . ?
B5 B10 B7 103.9(10) . . ?
B5 B10 H10 124.1 . . ?
B6 B10 B5 60.5(8) . . ?
B6 B10 B7 108.3(10) . . ?
B6 B10 H10 120.3 . . ?
B7 B10 H10 123.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 O1 C3 0.0(3) . . . . ?
Pt1 P1 C4 C9 153.4(3) . . . . ?
Pt1 P1 C4 C10 29.6(4) . . . . ?
Pt1 P1 C6 C8 -40.3(3) . . . . ?
Pt1 P1 C6 C11 -165.4(3) . . . . ?
Pt1 C1 C3 O1 -1.2(5) . . . . ?
Pt1 C1 C3 C5 178.9(3) . . . . ?
Pt1 C2 C12 B1 -122.5(5) . . . . ?
Pt1 C2 C12 B4 147.5(5) . . . . ?
Pt1 C2 C12 B7 -149.6(4) . . . . ?
Pt1 C2 C12 B8 109.6(4) . . . . ?
Pt1 C2 B1 C12 116.4(6) . . . . ?
Pt1 C2 B1 B5 -106.2(7) . . . . ?
Pt1 C2 B1 B7 143.7(6) . . . . ?
Pt1 C2 B1 B10 -147.5(9) . . . . ?
Pt1 C2 B5 B1 114.8(6) . . . . ?
Pt1 C2 B5 B6 -143.3(7) . . . . ?
Pt1 C2 B5 B9 -105.9(6) . . . . ?
Pt1 C2 B5 B10 152.9(7) . . . . ?
Pt1 C2 B8 C12 -110.4(5) . . . . ?
Pt1 C2 B8 B3 148.7(5) . . . . ?
Pt1 C2 B8 B4 -148.0(5) . . . . ?
Pt1 C2 B8 B9 105.6(6) . . . . ?
Pt1 C2 B9 B3 -148.9(6) . . . . ?
Pt1 C2 B9 B5 111.0(8) . . . . ?
Pt1 C2 B9 B6 149.2(5) . . . . ?
Pt1 C2 B9 B8 -109.4(4) . . . . ?
P1 O1 C3 C1 0.7(4) . . . . ?
P1 O1 C3 C5 -179.4(3) . . . . ?
O1 P1 C4 C9 38.6(3) . . . . ?
O1 P1 C4 C10 -85.1(4) . . . . ?
O1 P1 C6 C8 73.6(3) . . . . ?
O1 P1 C6 C11 -51.5(3) . . . . ?
O1 C3 C5 C7 -179.4(4) . . . . ?
C1 C3 C5 C7 0.5(6) . . . . ?
C2 C12 B4 B2 59.2(8) . . . . ?
C2 C12 B4 B3 -4.5(9) . . . . ?
C2 C12 B4 B7 95.2(7) . . . . ?
C2 C12 B4 B8 -37.8(6) . . . . ?
C2 C12 B7 B1 25.8(7) . . . . ?
C2 C12 B7 B2 -66.0(7) . . . . ?
C2 C12 B7 B4 -105.1(6) . . . . ?
C2 C12 B7 B10 -9.3(9) . . . . ?
C2 C12 B8 B3 104.8(8) . . . . ?
C2 C12 B8 B4 138.8(6) . . . . ?
C2 C12 B8 B9 34.7(6) . . . . ?
C2 B1 B5 B6 -104.8(8) . . . . ?
C2 B1 B5 B9 -39.2(8) . . . . ?
C2 B1 B5 B10 -138.5(9) . . . . ?
C2 B1 B7 C12 -26.3(8) . . . . ?
C2 B1 B7 B2 79.8(9) . . . . ?
C2 B1 B7 B4 15.2(12) . . . . ?
C2 B1 B7 B10 110.1(11) . . . . ?
C2 B1 B10 B2 -62.0(15) . . . . ?
C2 B1 B10 B5 40.1(9) . . . . ?
C2 B1 B10 B6 6.7(15) . . . . ?
C2 B1 B10 B7 -96.0(10) . . . . ?
C2 B5 B6 B2 -65.9(11) . . . . ?
C2 B5 B6 B3 -1.9(13) . . . . ?
C2 B5 B6 B9 38.5(8) . . . . ?
C2 B5 B6 B10 -101.9(13) . . . . ?
C2 B5 B9 B3 -101.1(7) . . . . ?
C2 B5 B9 B6 -139.6(8) . . . . ?
C2 B5 B9 B8 -37.5(8) . . . . ?
C2 B5 B10 B1 -39.0(9) . . . . ?
C2 B5 B10 B2 61.3(15) . . . . ?
C2 B5 B10 B6 103.5(9) . . . . ?
C2 B5 B10 B7 0.1(12) . . . . ?
C2 B8 B9 B3 135.6(7) . . . . ?
C2 B8 B9 B5 36.7(8) . . . . ?
C2 B8 B9 B6 104.0(8) . . . . ?
C3 C1 C3 O1 179.2(2) 12_655 . . . ?
C3 C1 C3 C5 -0.7(7) 12_655 . . . ?
C3 C5 C7 C5 -0.3(8) . . . 12_655 ?
C4 P1 O1 C3 124.6(3) . . . . ?
C4 P1 C6 C8 -179.8(3) . . . . ?
C4 P1 C6 C11 55.0(4) . . . . ?
C6 P1 O1 C3 -122.4(3) . . . . ?
C6 P1 C4 C9 -68.0(3) . . . . ?
C6 P1 C4 C10 168.2(3) . . . . ?
C12 C2 B1 B5 137.4(7) . . . . ?
C12 C2 B1 B7 27.3(8) . . . . ?
C12 C2 B1 B10 96.1(12) . . . . ?
C12 C2 B5 B1 -44.8(8) . . . . ?
C12 C2 B5 B6 57.1(12) . . . . ?
C12 C2 B5 B9 94.6(7) . . . . ?
C12 C2 B5 B10 -6.7(12) . . . . ?
C12 C2 B8 B3 -100.8(8) . . . . ?
C12 C2 B8 B4 -37.6(6) . . . . ?
C12 C2 B8 B9 -143.9(7) . . . . ?
C12 C2 B9 B3 -7.9(9) . . . . ?
C12 C2 B9 B5 -107.9(7) . . . . ?
C12 C2 B9 B6 -69.8(7) . . . . ?
C12 C2 B9 B8 31.7(6) . . . . ?
C12 B1 B5 C2 34.7(5) . . . . ?
C12 B1 B5 B6 -70.1(10) . . . . ?
C12 B1 B5 B9 -4.5(12) . . . . ?
C12 B1 B5 B10 -103.8(9) . . . . ?
C12 B1 B7 B2 106.1(5) . . . . ?
C12 B1 B7 B4 41.5(6) . . . . ?
C12 B1 B7 B10 136.4(9) . . . . ?
C12 B1 B10 B2 -3.6(15) . . . . ?
C12 B1 B10 B5 98.5(8) . . . . ?
C12 B1 B10 B6 65.1(12) . . . . ?
C12 B1 B10 B7 -37.6(7) . . . . ?
C12 B4 B7 B1 -46.1(7) . . . . ?
C12 B4 B7 B2 -137.9(6) . . . . ?
C12 B4 B7 B10 -101.2(7) . . . . ?
C12 B4 B8 C2 37.2(6) . . . . ?
C12 B4 B8 B3 142.1(8) . . . . ?
C12 B4 B8 B9 104.8(9) . . . . ?
C12 B7 B10 B1 41.1(8) . . . . ?
C12 B7 B10 B2 -100.8(7) . . . . ?
C12 B7 B10 B5 5.7(11) . . . . ?
C12 B7 B10 B6 -57.4(9) . . . . ?
C12 B8 B9 C2 -33.7(6) . . . . ?
C12 B8 B9 B3 101.9(8) . . . . ?
C12 B8 B9 B5 3.0(12) . . . . ?
C12 B8 B9 B6 70.3(10) . . . . ?
B1 C2 C12 B4 -90.0(8) . . . . ?
B1 C2 C12 B7 -27.1(7) . . . . ?
B1 C2 C12 B8 -127.9(6) . . . . ?
B1 C2 B5 B6 101.9(11) . . . . ?
B1 C2 B5 B9 139.3(9) . . . . ?
B1 C2 B5 B10 38.1(9) . . . . ?
B1 C2 B8 C12 53.3(9) . . . . ?
B1 C2 B8 B3 -47.5(12) . . . . ?
B1 C2 B8 B4 15.8(12) . . . . ?
B1 C2 B8 B9 -90.6(10) . . . . ?
B1 C2 B9 B3 67.1(10) . . . . ?
B1 C2 B9 B5 -33.0(8) . . . . ?
B1 C2 B9 B6 5.2(9) . . . . ?
B1 C2 B9 B8 106.6(8) . . . . ?
B1 C12 B4 B2 4.2(7) . . . . ?
B1 C12 B4 B3 -59.4(8) . . . . ?
B1 C12 B4 B7 40.3(6) . . . . ?
B1 C12 B4 B8 -92.8(7) . . . . ?
B1 C12 B7 B2 -91.9(8) . . . . ?
B1 C12 B7 B4 -131.0(7) . . . . ?
B1 C12 B7 B10 -35.2(7) . . . . ?
B1 C12 B8 C2 -39.7(4) . . . . ?
B1 C12 B8 B3 65.1(8) . . . . ?
B1 C12 B8 B4 99.1(6) . . . . ?
B1 C12 B8 B9 -5.0(7) . . . . ?
B1 B5 B6 B2 1.8(11) . . . . ?
B1 B5 B6 B3 65.7(12) . . . . ?
B1 B5 B6 B9 106.1(11) . . . . ?
B1 B5 B6 B10 -34.3(11) . . . . ?
B1 B5 B9 C2 39.1(8) . . . . ?
B1 B5 B9 B3 -62.0(12) . . . . ?
B1 B5 B9 B6 -100.5(11) . . . . ?
B1 B5 B9 B8 1.6(14) . . . . ?
B1 B5 B10 B2 100.3(14) . . . . ?
B1 B5 B10 B6 142.5(10) . . . . ?
B1 B5 B10 B7 39.1(9) . . . . ?
B1 B7 B10 B2 -142.0(9) . . . . ?
B1 B7 B10 B5 -35.4(8) . . . . ?
B1 B7 B10 B6 -98.5(10) . . . . ?
B2 B3 B4 C12 100.6(7) . . . . ?
B2 B3 B4 B7 35.0(5) . . . . ?
B2 B3 B4 B8 133.6(6) . . . . ?
B2 B3 B6 B5 -97.4(9) . . . . ?
B2 B3 B6 B9 -134.8(7) . . . . ?
B2 B3 B6 B10 -34.2(6) . . . . ?
B2 B3 B8 C2 55.5(9) . . . . ?
B2 B3 B8 C12 -9.3(10) . . . . ?
B2 B3 B8 B4 -44.1(6) . . . . ?
B2 B3 B8 B9 97.7(9) . . . . ?
B2 B3 B9 C2 -62.6(9) . . . . ?
B2 B3 B9 B5 0.6(10) . . . . ?
B2 B3 B9 B6 41.3(8) . . . . ?
B2 B3 B9 B8 -103.1(8) . . . . ?
B2 B4 B7 C12 137.9(6) . . . . ?
B2 B4 B7 B1 91.8(9) . . . . ?
B2 B4 B7 B10 36.7(6) . . . . ?
B2 B4 B8 C2 -64.2(8) . . . . ?
B2 B4 B8 C12 -101.4(7) . . . . ?
B2 B4 B8 B3 40.7(6) . . . . ?
B2 B4 B8 B9 3.4(9) . . . . ?
B2 B6 B9 C2 57.2(9) . . . . ?
B2 B6 B9 B3 -41.5(6) . . . . ?
B2 B6 B9 B5 94.1(9) . . . . ?
B2 B6 B9 B8 -9.2(11) . . . . ?
B2 B6 B10 B1 -105.4(13) . . . . ?
B2 B6 B10 B5 -136.2(10) . . . . ?
B2 B6 B10 B7 -40.3(7) . . . . ?
B2 B7 B10 B1 142.0(9) . . . . ?
B2 B7 B10 B5 106.6(11) . . . . ?
B2 B7 B10 B6 43.4(7) . . . . ?
B3 B2 B4 C12 -100.3(6) . . . . ?
B3 B2 B4 B7 -138.9(6) . . . . ?
B3 B2 B4 B8 -39.8(6) . . . . ?
B3 B2 B6 B5 101.0(7) . . . . ?
B3 B2 B6 B9 42.0(7) . . . . ?
B3 B2 B6 B10 139.3(8) . . . . ?
B3 B2 B7 C12 -2.5(8) . . . . ?
B3 B2 B7 B1 -70.2(8) . . . . ?
B3 B2 B7 B4 34.0(5) . . . . ?
B3 B2 B7 B10 -100.1(8) . . . . ?
B3 B2 B10 B1 64.6(14) . . . . ?
B3 B2 B10 B5 6.3(15) . . . . ?
B3 B2 B10 B6 -33.9(7) . . . . ?
B3 B2 B10 B7 100.0(8) . . . . ?
B3 B4 B7 C12 101.3(6) . . . . ?
B3 B4 B7 B1 55.2(10) . . . . ?
B3 B4 B7 B2 -36.6(6) . . . . ?
B3 B4 B7 B10 0.1(9) . . . . ?
B3 B4 B8 C2 -104.9(9) . . . . ?
B3 B4 B8 C12 -142.1(8) . . . . ?
B3 B4 B8 B9 -37.3(9) . . . . ?
B3 B6 B9 C2 98.7(7) . . . . ?
B3 B6 B9 B5 135.6(9) . . . . ?
B3 B6 B9 B8 32.3(8) . . . . ?
B3 B6 B10 B1 -68.6(11) . . . . ?
B3 B6 B10 B2 36.7(6) . . . . ?
B3 B6 B10 B5 -99.5(8) . . . . ?
B3 B6 B10 B7 -3.5(9) . . . . ?
B3 B8 B9 C2 -135.6(7) . . . . ?
B3 B8 B9 B5 -98.9(10) . . . . ?
B3 B8 B9 B6 -31.6(8) . . . . ?
B4 C12 B7 B1 131.0(7) . . . . ?
B4 C12 B7 B2 39.1(5) . . . . ?
B4 C12 B7 B10 95.8(8) . . . . ?
B4 C12 B8 C2 -138.8(6) . . . . ?
B4 C12 B8 B3 -34.0(7) . . . . ?
B4 C12 B8 B9 -104.1(8) . . . . ?
B4 B2 B3 B6 141.8(6) . . . . ?
B4 B2 B3 B8 43.2(6) . . . . ?
B4 B2 B3 B9 102.1(7) . . . . ?
B4 B2 B6 B3 -31.4(5) . . . . ?
B4 B2 B6 B5 69.6(8) . . . . ?
B4 B2 B6 B9 10.6(9) . . . . ?
B4 B2 B6 B10 107.9(9) . . . . ?
B4 B2 B7 C12 -36.5(6) . . . . ?
B4 B2 B7 B1 -104.1(7) . . . . ?
B4 B2 B7 B10 -134.1(8) . . . . ?
B4 B2 B10 B1 6.5(16) . . . . ?
B4 B2 B10 B5 -51.7(16) . . . . ?
B4 B2 B10 B6 -91.9(8) . . . . ?
B4 B2 B10 B7 42.0(8) . . . . ?
B4 B3 B6 B2 38.0(6) . . . . ?
B4 B3 B6 B5 -59.3(11) . . . . ?
B4 B3 B6 B9 -96.7(8) . . . . ?
B4 B3 B6 B10 3.9(8) . . . . ?
B4 B3 B8 C2 99.6(8) . . . . ?
B4 B3 B8 C12 34.8(7) . . . . ?
B4 B3 B8 B9 141.8(9) . . . . ?
B4 B3 B9 C2 5.3(11) . . . . ?
B4 B3 B9 B5 68.5(11) . . . . ?
B4 B3 B9 B6 109.2(10) . . . . ?
B4 B3 B9 B8 -35.2(8) . . . . ?
B4 B7 B10 B1 100.7(8) . . . . ?
B4 B7 B10 B2 -41.3(6) . . . . ?
B4 B7 B10 B5 65.3(10) . . . . ?
B4 B7 B10 B6 2.1(10) . . . . ?
B4 B8 B9 C2 -100.5(7) . . . . ?
B4 B8 B9 B3 35.1(7) . . . . ?
B4 B8 B9 B5 -63.9(11) . . . . ?
B4 B8 B9 B6 3.5(11) . . . . ?
B5 C2 C12 B1 37.1(7) . . . . ?
B5 C2 C12 B4 -52.9(9) . . . . ?
B5 C2 C12 B7 10.0(9) . . . . ?
B5 C2 C12 B8 -90.8(8) . . . . ?
B5 C2 B1 C12 -137.4(7) . . . . ?
B5 C2 B1 B7 -110.1(9) . . . . ?
B5 C2 B1 B10 -41.3(10) . . . . ?
B5 C2 B8 C12 110.1(8) . . . . ?
B5 C2 B8 B3 9.3(11) . . . . ?
B5 C2 B8 B4 72.6(11) . . . . ?
B5 C2 B8 B9 -33.8(10) . . . . ?
B5 C2 B9 B3 100.1(12) . . . . ?
B5 C2 B9 B6 38.1(9) . . . . ?
B5 C2 B9 B8 139.6(9) . . . . ?
B5 B1 B7 C12 -92.6(11) . . . . ?
B5 B1 B7 B2 13.6(12) . . . . ?
B5 B1 B7 B4 -51.0(13) . . . . ?
B5 B1 B7 B10 43.8(11) . . . . ?
B5 B1 B10 B2 -102.1(12) . . . . ?
B5 B1 B10 B6 -33.4(10) . . . . ?
B5 B1 B10 B7 -136.1(9) . . . . ?
B5 B6 B9 C2 -36.9(9) . . . . ?
B5 B6 B9 B3 -135.6(9) . . . . ?
B5 B6 B9 B8 -103.3(12) . . . . ?
B5 B6 B10 B1 30.8(9) . . . . ?
B5 B6 B10 B2 136.2(10) . . . . ?
B5 B6 B10 B7 96.0(9) . . . . ?
B6 B2 B3 B4 -141.8(6) . . . . ?
B6 B2 B3 B8 -98.6(8) . . . . ?
B6 B2 B3 B9 -39.7(6) . . . . ?
B6 B2 B4 C12 -68.7(7) . . . . ?
B6 B2 B4 B3 31.6(6) . . . . ?
B6 B2 B4 B7 -107.3(6) . . . . ?
B6 B2 B4 B8 -8.2(7) . . . . ?
B6 B2 B7 C12 56.0(8) . . . . ?
B6 B2 B7 B1 -11.6(8) . . . . ?
B6 B2 B7 B4 92.5(6) . . . . ?
B6 B2 B7 B10 -41.6(8) . . . . ?
B6 B2 B10 B1 98.5(12) . . . . ?
B6 B2 B10 B5 40.2(10) . . . . ?
B6 B2 B10 B7 133.9(7) . . . . ?
B6 B3 B4 C12 63.2(9) . . . . ?
B6 B3 B4 B2 -37.4(6) . . . . ?
B6 B3 B4 B7 -2.4(9) . . . . ?
B6 B3 B4 B8 96.2(8) . . . . ?
B6 B3 B8 C2 -10.8(10) . . . . ?
B6 B3 B8 C12 -75.6(9) . . . . ?
B6 B3 B8 B4 -110.4(9) . . . . ?
B6 B3 B8 B9 31.4(8) . . . . ?
B6 B3 B9 C2 -103.9(8) . . . . ?
B6 B3 B9 B5 -40.7(8) . . . . ?
B6 B3 B9 B8 -144.4(9) . . . . ?
B6 B5 B9 C2 139.6(8) . . . . ?
B6 B5 B9 B3 38.5(7) . . . . ?
B6 B5 B9 B8 102.1(8) . . . . ?
B6 B5 B10 B1 -142.5(10) . . . . ?
B6 B5 B10 B2 -42.2(10) . . . . ?
B6 B5 B10 B7 -103.4(9) . . . . ?
B7 C12 B4 B2 -36.0(7) . . . . ?
B7 C12 B4 B3 -99.7(9) . . . . ?
B7 C12 B4 B8 -133.0(8) . . . . ?
B7 C12 B8 C2 -97.5(6) . . . . ?
B7 C12 B8 B3 7.3(10) . . . . ?
B7 C12 B8 B4 41.3(7) . . . . ?
B7 C12 B8 B9 -62.8(9) . . . . ?
B7 B1 B5 C2 94.9(10) . . . . ?
B7 B1 B5 B6 -9.9(14) . . . . ?
B7 B1 B5 B9 55.7(14) . . . . ?
B7 B1 B5 B10 -43.6(10) . . . . ?
B7 B1 B10 B2 34.0(10) . . . . ?
B7 B1 B10 B5 136.1(9) . . . . ?
B7 B1 B10 B6 102.7(10) . . . . ?
B7 B2 B3 B4 -36.1(6) . . . . ?
B7 B2 B3 B6 105.7(6) . . . . ?
B7 B2 B3 B8 7.2(9) . . . . ?
B7 B2 B3 B9 66.0(8) . . . . ?
B7 B2 B4 C12 38.6(6) . . . . ?
B7 B2 B4 B3 138.9(6) . . . . ?
B7 B2 B4 B8 99.0(7) . . . . ?
B7 B2 B6 B3 -93.8(7) . . . . ?
B7 B2 B6 B5 7.2(9) . . . . ?
B7 B2 B6 B9 -51.8(9) . . . . ?
B7 B2 B6 B10 45.5(8) . . . . ?
B7 B2 B10 B1 -35.5(10) . . . . ?
B7 B2 B10 B5 -93.7(12) . . . . ?
B7 B2 B10 B6 -133.9(7) . . . . ?
B7 B4 B8 C2 -5.2(10) . . . . ?
B7 B4 B8 C12 -42.3(7) . . . . ?
B7 B4 B8 B3 99.8(9) . . . . ?
B7 B4 B8 B9 62.4(10) . . . . ?
B8 C2 C12 B1 127.9(6) . . . . ?
B8 C2 C12 B4 37.9(6) . . . . ?
B8 C2 C12 B7 100.8(6) . . . . ?
B8 C2 B1 C12 -46.2(6) . . . . ?
B8 C2 B1 B5 91.2(10) . . . . ?
B8 C2 B1 B7 -18.9(12) . . . . ?
B8 C2 B1 B10 49.9(15) . . . . ?
B8 C2 B5 B1 -106.2(8) . . . . ?
B8 C2 B5 B6 -4.3(13) . . . . ?
B8 C2 B5 B9 33.1(8) . . . . ?
B8 C2 B5 B10 -68.2(11) . . . . ?
B8 C2 B9 B3 -39.6(7) . . . . ?
B8 C2 B9 B5 -139.6(9) . . . . ?
B8 C2 B9 B6 -101.5(7) . . . . ?
B8 C12 B4 B2 97.0(7) . . . . ?
B8 C12 B4 B3 33.3(8) . . . . ?
B8 C12 B4 B7 133.0(8) . . . . ?
B8 C12 B7 B1 89.1(8) . . . . ?
B8 C12 B7 B2 -2.7(9) . . . . ?
B8 C12 B7 B4 -41.8(7) . . . . ?
B8 C12 B7 B10 54.0(9) . . . . ?
B8 B3 B4 C12 -33.0(7) . . . . ?
B8 B3 B4 B2 -133.6(6) . . . . ?
B8 B3 B4 B7 -98.6(7) . . . . ?
B8 B3 B6 B2 104.8(7) . . . . ?
B8 B3 B6 B5 7.4(10) . . . . ?
B8 B3 B6 B9 -30.0(7) . . . . ?
B8 B3 B6 B10 70.6(8) . . . . ?
B8 B3 B9 C2 40.5(6) . . . . ?
B8 B3 B9 B5 103.7(10) . . . . ?
B8 B3 B9 B6 144.4(9) . . . . ?
B8 B4 B7 C12 40.0(7) . . . . ?
B8 B4 B7 B1 -6.1(11) . . . . ?
B8 B4 B7 B2 -97.9(6) . . . . ?
B8 B4 B7 B10 -61.2(8) . . . . ?
B9 C2 C12 B1 97.7(7) . . . . ?
B9 C2 C12 B4 7.6(8) . . . . ?
B9 C2 C12 B7 70.5(7) . . . . ?
B9 C2 C12 B8 -30.3(6) . . . . ?
B9 C2 B1 C12 -103.4(5) . . . . ?
B9 C2 B1 B5 34.0(7) . . . . ?
B9 C2 B1 B7 -76.1(9) . . . . ?
B9 C2 B1 B10 -7.3(13) . . . . ?
B9 C2 B5 B1 -139.3(9) . . . . ?
B9 C2 B5 B6 -37.4(8) . . . . ?
B9 C2 B5 B10 -101.2(10) . . . . ?
B9 C2 B8 C12 143.9(7) . . . . ?
B9 C2 B8 B3 43.1(7) . . . . ?
B9 C2 B8 B4 106.4(8) . . . . ?
B9 B3 B4 C12 -0.6(11) . . . . ?
B9 B3 B4 B2 -101.2(8) . . . . ?
B9 B3 B4 B7 -66.2(9) . . . . ?
B9 B3 B4 B8 32.4(7) . . . . ?
B9 B3 B6 B2 134.8(7) . . . . ?
B9 B3 B6 B5 37.4(8) . . . . ?
B9 B3 B6 B10 100.6(8) . . . . ?
B9 B3 B8 C2 -42.2(7) . . . . ?
B9 B3 B8 C12 -107.0(9) . . . . ?
B9 B3 B8 B4 -141.8(8) . . . . ?
B9 B5 B6 B2 -104.3(7) . . . . ?
B9 B5 B6 B3 -40.3(8) . . . . ?
B9 B5 B6 B10 -140.4(10) . . . . ?
B9 B5 B10 B1 -106.6(11) . . . . ?
B9 B5 B10 B2 -6.3(17) . . . . ?
B9 B5 B10 B6 35.9(9) . . . . ?
B9 B5 B10 B7 -67.4(12) . . . . ?
B9 B6 B10 B1 -2.9(13) . . . . ?
B9 B6 B10 B2 102.5(7) . . . . ?
B9 B6 B10 B5 -33.7(8) . . . . ?
B9 B6 B10 B7 62.3(10) . . . . ?
B10 B1 B5 C2 138.5(9) . . . . ?
B10 B1 B5 B6 33.7(10) . . . . ?
B10 B1 B5 B9 99.3(12) . . . . ?
B10 B1 B7 C12 -136.4(9) . . . . ?
B10 B1 B7 B2 -30.3(8) . . . . ?
B10 B1 B7 B4 -94.9(10) . . . . ?
B10 B2 B3 B4 -106.3(10) . . . . ?
B10 B2 B3 B6 35.5(9) . . . . ?
B10 B2 B3 B8 -63.1(12) . . . . ?
B10 B2 B3 B9 -4.3(12) . . . . ?
B10 B2 B4 C12 -7.0(12) . . . . ?
B10 B2 B4 B3 93.3(11) . . . . ?
B10 B2 B4 B7 -45.6(9) . . . . ?
B10 B2 B4 B8 53.4(12) . . . . ?
B10 B2 B6 B3 -139.3(8) . . . . ?
B10 B2 B6 B5 -38.3(9) . . . . ?
B10 B2 B6 B9 -97.3(10) . . . . ?
B10 B2 B7 C12 97.6(8) . . . . ?
B10 B2 B7 B1 30.0(8) . . . . ?
B10 B2 B7 B4 134.1(8) . . . . ?
B10 B5 B6 B2 36.1(9) . . . . ?
B10 B5 B6 B3 100.0(10) . . . . ?
B10 B5 B6 B9 140.4(10) . . . . ?
B10 B5 B9 C2 104.3(12) . . . . ?
B10 B5 B9 B3 3.2(13) . . . . ?
B10 B5 B9 B6 -35.3(10) . . . . ?
B10 B5 B9 B8 66.8(13) . . . . ?
B10 B6 B9 C2 -1.5(10) . . . . ?
B10 B6 B9 B3 -100.2(9) . . . . ?
B10 B6 B9 B5 35.4(10) . . . . ?
B10 B6 B9 B8 -68.0(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 1.563
_oxdiff_exptl_absorpt_empirical_full_min 0.732
