# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mkt_a
_database_code_depnum_ccdc_archive 'CCDC 1581574'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Pt(PPh2H)(u-PPh2)I]2'
_chemical_formula_moiety         'C48 H42 I2 P4 Pt2'
_chemical_formula_sum            'C48 H42 I2 P4 Pt2'
_chemical_formula_weight         1386.67
_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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4494(6)
_cell_length_b                   9.2354(5)
_cell_length_c                   23.1562(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.078(2)
_cell_angle_gamma                90
_cell_volume                     2234.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.613
_cell_measurement_theta_min      2.374
_shelx_estimated_absorpt_T_max   0.454
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    7.811
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1052 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.6710. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Kappa'
_diffrn_measurement_method       ?
_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                5979
_reflns_number_total             6818
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.089
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6781(8)
 0.3219(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All P(H) groups
3.a Ternary CH refined with riding coordinates:
 P2(H2)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C2(H2A), C18(H18), C23(H23), C3(H3), C16(H16), C21(H21),
 C11(H11), C10(H10), C15(H15), C8(H8), C17(H17), C4(H4), C6(H6), C9(H9),
 C24(H24), C20(H20), C5(H5), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.56556(2) 0.41387(2) 0.43686(2) 0.00879(5) Uani 1 1 d . . . . .
I1 I 0.79939(4) 0.35469(4) 0.39864(2) 0.02097(10) Uani 1 1 d . . . . .
P1 P 0.37449(15) 0.46247(16) 0.47989(7) 0.0090(3) Uani 1 1 d . . . . .
P2 P 0.47326(15) 0.31339(16) 0.35572(7) 0.0107(3) Uani 1 1 d . . . . .
H2 H 0.380402 0.304577 0.365495 0.013 Uiso 1 1 calc R . . . .
C12 C 0.5813(7) 0.0422(7) 0.3735(3) 0.0161(13) Uani 1 1 d . . . . .
H12 H 0.603586 0.078536 0.410565 0.019 Uiso 1 1 calc R . . . .
C22 C 0.1613(7) 0.0375(7) 0.5203(3) 0.0213(15) Uani 1 1 d . . . . .
H22 H 0.118492 -0.050530 0.529020 0.026 Uiso 1 1 calc R . . . .
C19 C 0.2867(6) 0.2959(6) 0.4949(3) 0.0102(12) Uani 1 1 d . . . . .
C2 C 0.5886(6) 0.4372(6) 0.2583(3) 0.0168(14) Uani 1 1 d . . . . .
H2A H 0.663920 0.387233 0.269735 0.020 Uiso 1 1 calc R . . . .
C18 C 0.1541(6) 0.5309(7) 0.4117(3) 0.0154(13) Uani 1 1 d . . . . .
H18 H 0.115720 0.443661 0.424880 0.018 Uiso 1 1 calc R . . . .
C23 C 0.2790(7) 0.0339(7) 0.4962(3) 0.0203(15) Uani 1 1 d . . . . .
H23 H 0.317723 -0.056776 0.487897 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5896(7) 0.5225(7) 0.2092(3) 0.0194(15) Uani 1 1 d . . . . .
H3 H 0.664887 0.529198 0.186425 0.023 Uiso 1 1 calc R . . . .
C16 C 0.1427(6) 0.7491(7) 0.3544(3) 0.0179(14) Uani 1 1 d . . . . .
H16 H 0.096841 0.811412 0.329156 0.021 Uiso 1 1 calc R . . . .
C21 C 0.1023(7) 0.1688(7) 0.5324(3) 0.0207(15) Uani 1 1 d . . . . .
H21 H 0.019826 0.170486 0.549606 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6097(7) -0.1013(6) 0.3593(3) 0.0182(14) Uani 1 1 d . . . . .
H11 H 0.647704 -0.163755 0.387028 0.022 Uiso 1 1 calc R . . . .
C10 C 0.5818(7) -0.1519(7) 0.3041(3) 0.0204(15) Uani 1 1 d . . . . .
H10 H 0.602928 -0.248535 0.293701 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2633(7) 0.7862(7) 0.3723(3) 0.0195(15) Uani 1 1 d . . . . .
H15 H 0.301108 0.873130 0.358582 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4920(8) 0.0795(7) 0.2790(3) 0.0219(15) Uani 1 1 d . . . . .
H8 H 0.450790 0.140467 0.251671 0.026 Uiso 1 1 calc R . . . .
C13 C 0.2759(6) 0.5692(6) 0.4307(3) 0.0125(12) Uani 1 1 d . . . . .
C17 C 0.0876(7) 0.6216(7) 0.3729(3) 0.0171(14) Uani 1 1 d . . . . .
H17 H 0.004962 0.594833 0.359466 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4797(7) 0.5990(7) 0.1932(3) 0.0205(15) Uani 1 1 d . . . . .
H4 H 0.481128 0.659230 0.159908 0.025 Uiso 1 1 calc R . . . .
C6 C 0.3676(6) 0.5031(7) 0.2750(3) 0.0169(14) Uani 1 1 d . . . . .
H6 H 0.292593 0.499014 0.298118 0.020 Uiso 1 1 calc R . . . .
C1 C 0.4767(6) 0.4242(6) 0.2910(3) 0.0124(12) Uani 1 1 d . . . . .
C7 C 0.5207(6) 0.1323(7) 0.3339(3) 0.0141(13) Uani 1 1 d . . . . .
C9 C 0.5232(8) -0.0613(7) 0.2640(3) 0.0242(17) Uani 1 1 d . . . . .
H9 H 0.504417 -0.096107 0.226306 0.029 Uiso 1 1 calc R . . . .
C24 C 0.3441(7) 0.1612(6) 0.4833(3) 0.0169(13) Uani 1 1 d . . . . .
H24 H 0.427142 0.157284 0.466727 0.020 Uiso 1 1 calc R . . . .
C20 C 0.1647(6) 0.2980(6) 0.5193(3) 0.0141(13) Uani 1 1 d . . . . .
H20 H 0.124047 0.387881 0.527066 0.017 Uiso 1 1 calc R . . . .
C5 C 0.3698(7) 0.5874(7) 0.2252(3) 0.0222(15) Uani 1 1 d . . . . .
H5 H 0.294696 0.637253 0.213330 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3307(7) 0.6991(6) 0.4101(3) 0.0153(13) Uani 1 1 d . . . . .
H14 H 0.414115 0.726532 0.422238 0.018 Uiso 1 1 calc R . . . .


_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 I1 2.6567(5) . ?
Pt1 P1 2.2773(16) . ?
Pt1 P1 2.3259(15) 3_666 ?
Pt1 P2 2.3057(16) . ?
P1 C19 1.825(6) . ?
P1 C13 1.824(6) . ?
P2 H2 1.0000 . ?
P2 C1 1.815(7) . ?
P2 C7 1.816(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.398(9) . ?
C12 C7 1.390(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.352(11) . ?
C22 C21 1.389(10) . ?
C19 C24 1.406(8) . ?
C19 C20 1.395(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(9) . ?
C2 C1 1.399(9) . ?
C18 H18 0.9500 . ?
C18 C13 1.391(9) . ?
C18 C17 1.411(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.370(9) . ?
C16 C17 1.379(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(9) . ?
C8 C9 1.385(9) . ?
C13 C14 1.413(8) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(11) . ?
C6 H6 0.9500 . ?
C6 C1 1.402(9) . ?
C6 C5 1.392(10) . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?

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 I1 97.49(4) 3_666 . ?
P1 Pt1 I1 173.51(4) . . ?
P1 Pt1 P1 77.05(6) . 3_666 ?
P1 Pt1 P2 94.00(6) . . ?
P2 Pt1 I1 91.70(4) . . ?
P2 Pt1 P1 170.03(5) . 3_666 ?
Pt1 P1 Pt1 102.95(6) . 3_666 ?
C19 P1 Pt1 113.0(2) . 3_666 ?
C19 P1 Pt1 111.0(2) . . ?
C13 P1 Pt1 113.8(2) . 3_666 ?
C13 P1 Pt1 109.2(2) . . ?
C13 P1 C19 106.9(3) . . ?
Pt1 P2 H2 104.7 . . ?
C1 P2 Pt1 115.9(2) . . ?
C1 P2 H2 104.7 . . ?
C1 P2 C7 106.5(3) . . ?
C7 P2 Pt1 118.9(2) . . ?
C7 P2 H2 104.7 . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C24 C19 P1 119.6(5) . . ?
C20 C19 P1 121.7(4) . . ?
C20 C19 C24 118.7(5) . . ?
C3 C2 H2A 120.0 . . ?
C3 C2 C1 120.1(6) . . ?
C1 C2 H2A 120.0 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(7) . . ?
C24 C23 H23 119.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(6) . . ?
C17 C16 H16 119.9 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.7(7) . . ?
C20 C21 H21 120.1 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(6) . . ?
C9 C10 H10 119.9 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 120.9(6) . . ?
C14 C15 H15 119.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(7) . . ?
C18 C13 P1 125.1(5) . . ?
C18 C13 C14 118.7(6) . . ?
C14 C13 P1 116.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C1 119.7(6) . . ?
C2 C1 P2 120.9(5) . . ?
C2 C1 C6 119.5(6) . . ?
C6 C1 P2 119.5(5) . . ?
C12 C7 P2 119.4(5) . . ?
C12 C7 C8 119.3(6) . . ?
C8 C7 P2 121.2(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 H9 120.0 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.8(7) . . ?
C23 C24 H24 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.9 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6781(8)
2 0.3219(8)

####################################################################### 
# 
# 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_a17027_0m
_database_code_depnum_ccdc_archive 'CCDC 1581577'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H39 B N2 Ni P2'
_chemical_formula_sum            'C43 H39 B N2 Ni P2'
_chemical_formula_weight         715.22
_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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0162(11)
_cell_length_b                   13.4010(14)
_cell_length_c                   16.5488(17)
_cell_angle_alpha                110.291(5)
_cell_angle_beta                 98.272(6)
_cell_angle_gamma                94.867(6)
_cell_volume                     2243.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.427
_cell_measurement_theta_min      2.461
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1021 before and 0.0762 after correction. The Ratio of minimum to maximum transmission is 0.8309. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45938
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.814
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Kappa'
_diffrn_measurement_method       ?
_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                9094
_reflns_number_total             12328
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         12328
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      0.993
_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)+(0.1261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1902
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C18(H18), C41(H41), C22(H22), C25(H25), C43(H43), C16(H16),
 C12(H12), C42(H42), C2(H2), C15(H15), C27(H27), C5(H5), C37(H37), C19(H19),
 C20(H20), C40(H40), C36(H36), C21(H21), C34(H34), C39(H39), C13(H13), C10(H10),
  C35(H35), C14(H14), C3(H3), C4(H4), C7(H7), C9(H9), C8(H8)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.68375(3) 0.62143(2) 0.20739(2) 0.01536(10) Uani 1 1 d . U . . .
P1 P 0.81830(6) 0.71296(5) 0.32456(4) 0.01561(14) Uani 1 1 d . U . . .
P2 P 0.66645(5) 0.49686(5) 0.26298(4) 0.01495(14) Uani 1 1 d . U . . .
N1 N 0.74665(19) 0.61187(18) 0.10256(14) 0.0195(4) Uani 1 1 d . U . . .
N2 N 0.53176(19) 0.63956(17) 0.14080(14) 0.0175(4) Uani 1 1 d . U . . .
C23 C 0.5982(2) 0.69503(19) 0.41550(16) 0.0165(5) Uani 1 1 d . U . . .
C28 C 0.5407(2) 0.7863(2) 0.42030(16) 0.0165(5) Uani 1 1 d . U . . .
C24 C 0.5950(2) 0.6574(2) 0.48616(16) 0.0172(5) Uani 1 1 d . U . . .
C17 C 0.9722(2) 0.67894(19) 0.35033(16) 0.0172(5) Uani 1 1 d . U . . .
C38 C 0.5236(2) 0.41063(19) 0.25129(16) 0.0165(5) Uani 1 1 d . U . . .
C26 C 0.4808(2) 0.7987(2) 0.55950(18) 0.0211(5) Uani 1 1 d . U . . .
C29 C 0.5414(2) 0.8397(2) 0.35331(17) 0.0193(5) Uani 1 1 d . U . . .
H29A H 0.456264 0.847253 0.331859 0.029 Uiso 1 1 calc GR . . . .
H29B H 0.576611 0.795425 0.304117 0.029 Uiso 1 1 calc GR . . . .
H29C H 0.591586 0.910889 0.380571 0.029 Uiso 1 1 calc GR . . . .
C6 C 0.6641(2) 0.6220(2) 0.03702(17) 0.0207(5) Uani 1 1 d . U . . .
C30 C 0.6555(2) 0.5615(2) 0.48873(18) 0.0211(5) Uani 1 1 d . U . . .
H30A H 0.609279 0.496281 0.442236 0.032 Uiso 1 1 calc GR . . . .
H30B H 0.655367 0.554771 0.545827 0.032 Uiso 1 1 calc GR . . . .
H30C H 0.741065 0.571135 0.479802 0.032 Uiso 1 1 calc GR . . . .
C33 C 0.7980(2) 0.3661(2) 0.33583(17) 0.0201(5) Uani 1 1 d . U . . .
H33 H 0.739911 0.374363 0.374104 0.024 Uiso 1 1 calc R . . . .
C18 C 0.9960(2) 0.6187(2) 0.40361(17) 0.0204(5) Uani 1 1 d . U . . .
H18 H 0.930309 0.592319 0.425537 0.025 Uiso 1 1 calc R . . . .
C11 C 0.8405(2) 0.8580(2) 0.38000(17) 0.0184(5) Uani 1 1 d . U . . .
C41 C 0.2968(2) 0.2796(2) 0.21843(18) 0.0236(5) Uani 1 1 d . U . . .
H41 H 0.219657 0.235162 0.207075 0.028 Uiso 1 1 calc R . . . .
C22 C 1.0706(2) 0.7165(2) 0.31882(18) 0.0217(5) Uani 1 1 d . U . . .
H22 H 1.055744 0.756101 0.281492 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5379(2) 0.7092(2) 0.55515(17) 0.0193(5) Uani 1 1 d . U . . .
H25 H 0.537850 0.682400 0.601310 0.023 Uiso 1 1 calc R . . . .
C43 C 0.4200(2) 0.4543(2) 0.27938(16) 0.0191(5) Uani 1 1 d . U . . .
H43 H 0.426587 0.529628 0.309800 0.023 Uiso 1 1 calc R . . . .
C16 C 0.8353(2) 0.9052(2) 0.46814(18) 0.0219(5) Uani 1 1 d . U . . .
H16 H 0.824547 0.861581 0.501902 0.026 Uiso 1 1 calc R . . . .
C12 C 0.8578(2) 0.9228(2) 0.33121(19) 0.0221(5) Uani 1 1 d . U . . .
H12 H 0.860876 0.890898 0.270689 0.027 Uiso 1 1 calc R . . . .
C42 C 0.3071(2) 0.3897(2) 0.26373(17) 0.0215(5) Uani 1 1 d . U . . .
H42 H 0.237507 0.420545 0.283877 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4389(3) 0.6392(2) -0.00036(18) 0.0254(6) Uani 1 1 d . U . . .
H2 H 0.447228 0.634285 -0.057924 0.030 Uiso 1 1 calc R . . . .
C32 C 0.7859(2) 0.41333(19) 0.27269(16) 0.0166(5) Uani 1 1 d . U . . .
C15 C 0.8458(2) 1.0168(2) 0.50727(19) 0.0240(5) Uani 1 1 d . U . . .
H15 H 0.841103 1.049099 0.567490 0.029 Uiso 1 1 calc R . . . .
C1 C 0.5397(2) 0.6338(2) 0.05775(17) 0.0195(5) Uani 1 1 d . U . . .
C27 C 0.4828(2) 0.8362(2) 0.49084(17) 0.0192(5) Uani 1 1 d . U . . .
H27 H 0.443862 0.897099 0.491950 0.023 Uiso 1 1 calc R . . . .
C5 C 0.4190(2) 0.6484(2) 0.16429(18) 0.0225(5) Uani 1 1 d . U . . .
H5 H 0.410304 0.649362 0.220841 0.027 Uiso 1 1 calc R . . . .
C37 C 0.8717(2) 0.3988(2) 0.21660(18) 0.0226(5) Uani 1 1 d . U . . .
H37 H 0.865525 0.430758 0.173420 0.027 Uiso 1 1 calc R . . . .
C19 C 1.1154(2) 0.5974(2) 0.42458(18) 0.0240(5) Uani 1 1 d . U . . .
H19 H 1.130301 0.555022 0.459617 0.029 Uiso 1 1 calc R . . . .
B1 B 0.6790(2) 0.6399(2) 0.34427(19) 0.0172(5) Uani 1 1 d . U . . .
C20 C 1.2130(2) 0.6375(2) 0.39481(19) 0.0263(6) Uani 1 1 d . U . . .
H20 H 1.294862 0.624513 0.410774 0.032 Uiso 1 1 calc R . . . .
C40 C 0.3982(2) 0.2348(2) 0.18992(18) 0.0241(5) Uani 1 1 d . U . . .
H40 H 0.390868 0.159450 0.159146 0.029 Uiso 1 1 calc R . . . .
C36 C 0.9658(3) 0.3379(3) 0.2234(2) 0.0299(6) Uani 1 1 d . U . . .
H36 H 1.021732 0.326577 0.183517 0.036 Uiso 1 1 calc R . . . .
C21 C 1.1901(2) 0.6966(2) 0.34158(19) 0.0262(6) Uani 1 1 d . U . . .
H21 H 1.256462 0.723606 0.320525 0.031 Uiso 1 1 calc R . . . .
C34 C 0.8939(3) 0.3069(2) 0.34350(19) 0.0257(6) Uani 1 1 d . U . . .
H34 H 0.901346 0.275458 0.387026 0.031 Uiso 1 1 calc R . . . .
C39 C 0.5113(2) 0.2997(2) 0.20616(17) 0.0208(5) Uani 1 1 d . U . . .
H39 H 0.580782 0.268291 0.186342 0.025 Uiso 1 1 calc R . . . .
C13 C 0.8703(3) 1.0337(2) 0.3710(2) 0.0277(6) Uani 1 1 d . U . . .
H13 H 0.884054 1.077563 0.337849 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8651(2) 0.6049(2) 0.09033(19) 0.0263(6) Uani 1 1 d . U . . .
H10 H 0.924083 0.599504 0.135929 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4214(3) 0.8541(3) 0.6356(2) 0.0318(7) Uani 1 1 d . U . . .
H31A H 0.334378 0.821854 0.623685 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.425756 0.930653 0.644454 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.465014 0.846267 0.688498 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.9788(3) 0.2938(2) 0.2876(2) 0.0288(6) Uani 1 1 d . U . . .
H35 H 1.045487 0.254764 0.293431 0.035 Uiso 1 1 calc R . . . .
C14 C 0.8632(3) 1.0809(2) 0.4580(2) 0.0266(6) Uani 1 1 d . U . . .
H14 H 0.870048 1.156839 0.484456 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3261(3) 0.6520(3) 0.0264(2) 0.0311(6) Uani 1 1 d . U . . .
H3 H 0.256334 0.657808 -0.011900 0.037 Uiso 1 1 calc R . . . .
C4 C 0.3168(3) 0.6560(2) 0.1097(2) 0.0293(6) Uani 1 1 d . U . . .
H4 H 0.239994 0.664109 0.129165 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6973(3) 0.6224(3) -0.04037(19) 0.0309(6) Uani 1 1 d . U . . .
H7 H 0.637609 0.629063 -0.085041 0.037 Uiso 1 1 calc R . . . .
C9 C 0.9038(3) 0.6054(3) 0.0155(2) 0.0391(8) Uani 1 1 d . U . . .
H9 H 0.987869 0.600571 0.009643 0.047 Uiso 1 1 calc R . . . .
C8 C 0.8180(3) 0.6130(3) -0.0521(2) 0.0403(8) Uani 1 1 d . U . . .
H8 H 0.842151 0.611811 -0.105247 0.048 Uiso 1 1 calc R . . . .


_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 2.1625(7) . ?
Ni1 P2 2.1752(7) . ?
Ni1 N1 1.927(2) . ?
Ni1 N2 1.950(2) . ?
Ni1 B1 2.201(3) . ?
P1 C17 1.823(2) . ?
P1 C11 1.816(3) . ?
P1 B1 1.879(3) . ?
P2 C38 1.816(2) . ?
P2 C32 1.823(2) . ?
P2 B1 1.901(3) . ?
N1 C6 1.364(3) . ?
N1 C10 1.354(3) . ?
N2 C1 1.365(3) . ?
N2 C5 1.357(3) . ?
C23 C28 1.408(3) . ?
C23 C24 1.429(3) . ?
C23 B1 1.592(4) . ?
C28 C29 1.514(3) . ?
C28 C27 1.401(4) . ?
C24 C30 1.507(3) . ?
C24 C25 1.382(4) . ?
C17 C18 1.400(3) . ?
C17 C22 1.398(4) . ?
C38 C43 1.392(3) . ?
C38 C39 1.397(3) . ?
C26 C25 1.386(4) . ?
C26 C27 1.395(3) . ?
C26 C31 1.496(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C6 C1 1.469(4) . ?
C6 C7 1.383(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.394(3) . ?
C33 C34 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C11 C16 1.386(4) . ?
C11 C12 1.394(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C41 C40 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(4) . ?
C25 H25 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C42 H42 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.385(4) . ?
C2 C3 1.382(4) . ?
C32 C37 1.396(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(4) . ?
C27 H27 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(4) . ?
C21 H21 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C39 H39 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.369(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35 H35 0.9500 . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(4) . ?
C8 H8 0.9500 . ?

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 P2 86.68(3) . . ?
P1 Ni1 B1 51.02(7) . . ?
P2 Ni1 B1 51.51(8) . . ?
N1 Ni1 P1 111.83(7) . . ?
N1 Ni1 P2 126.97(7) . . ?
N1 Ni1 N2 82.71(9) . . ?
N1 Ni1 B1 160.71(10) . . ?
N2 Ni1 P1 138.75(7) . . ?
N2 Ni1 P2 115.98(6) . . ?
N2 Ni1 B1 115.85(10) . . ?
C17 P1 Ni1 124.33(8) . . ?
C17 P1 B1 120.22(12) . . ?
C11 P1 Ni1 125.76(8) . . ?
C11 P1 C17 102.76(11) . . ?
C11 P1 B1 114.66(12) . . ?
B1 P1 Ni1 65.54(9) . . ?
C38 P2 Ni1 125.06(8) . . ?
C38 P2 C32 103.39(11) . . ?
C38 P2 B1 114.77(12) . . ?
C32 P2 Ni1 123.93(8) . . ?
C32 P2 B1 121.11(12) . . ?
B1 P2 Ni1 64.94(9) . . ?
C6 N1 Ni1 115.49(17) . . ?
C10 N1 Ni1 126.91(18) . . ?
C10 N1 C6 117.4(2) . . ?
C1 N2 Ni1 114.55(16) . . ?
C5 N2 Ni1 128.11(18) . . ?
C5 N2 C1 117.1(2) . . ?
C28 C23 C24 116.6(2) . . ?
C28 C23 B1 125.1(2) . . ?
C24 C23 B1 117.9(2) . . ?
C23 C28 C29 123.3(2) . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 C29 115.7(2) . . ?
C23 C24 C30 121.2(2) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 C30 117.9(2) . . ?
C18 C17 P1 121.75(19) . . ?
C22 C17 P1 119.63(19) . . ?
C22 C17 C18 118.6(2) . . ?
C43 C38 P2 120.81(19) . . ?
C43 C38 C39 118.3(2) . . ?
C39 C38 P2 120.63(19) . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 C31 121.4(2) . . ?
C27 C26 C31 121.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C6 C1 113.5(2) . . ?
N1 C6 C7 122.2(2) . . ?
C7 C6 C1 124.3(2) . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C32 120.8(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C16 C11 P1 121.67(19) . . ?
C16 C11 C12 119.6(2) . . ?
C12 C11 P1 118.7(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C24 C25 C26 122.5(2) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.2(2) . . ?
C42 C43 H43 119.4 . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C33 C32 P2 122.73(19) . . ?
C33 C32 C37 118.4(2) . . ?
C37 C32 P2 118.85(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
N2 C1 C6 113.7(2) . . ?
N2 C1 C2 122.4(2) . . ?
C2 C1 C6 123.9(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.7(2) . . ?
C26 C27 H27 119.1 . . ?
N2 C5 H5 118.7 . . ?
N2 C5 C4 122.7(3) . . ?
C4 C5 H5 118.7 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
P1 B1 Ni1 63.44(9) . . ?
P1 B1 P2 103.89(14) . . ?
P2 B1 Ni1 63.55(9) . . ?
C23 B1 Ni1 136.42(18) . . ?
C23 B1 P1 123.85(19) . . ?
C23 B1 P2 132.26(19) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C9 123.2(3) . . ?
C9 C10 H10 118.4 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.854 0.000 0.000 661.8 160.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p17134_final
_database_code_depnum_ccdc_archive 'CCDC 1581578'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H43 B Ni P2'
_chemical_formula_sum            'C41 H43 B Ni P2'
_chemical_formula_weight         667.21
_chemical_absolute_configuration ?
_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'
P P 0.1023 0.0942 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.2090(5)
_cell_length_b                   12.6755(5)
_cell_length_c                   16.7152(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3434.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8503
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.728
_cell_measurement_theta_min      2.376
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0953 before and 0.0701 after correction. The Ratio of minimum to maximum transmission is 0.8898. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36410
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                6834
_reflns_number_total             9731
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 2240 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9731
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      0.991
_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)+(0.0254P)²+0.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C25(H25), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
3.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni01 Ni 0.21385(2) 0.06236(3) 0.51601(3) 0.01143(10) Uani 1 1 d . U . . .
P1 P 0.33966(5) 0.10344(8) 0.55212(6) 0.0103(2) Uani 1 1 d . U . . .
P2 P 0.25179(6) 0.11231(8) 0.39655(6) 0.01136(19) Uani 1 1 d . U . . .
C1 C 0.0986(2) 0.1252(3) 0.5380(2) 0.0189(9) Uani 1 1 d . U . . .
H1 H 0.095050 0.203394 0.530617 0.023 Uiso 1 1 calc R . . . .
C2 C 0.1318(2) 0.0941(3) 0.6106(2) 0.0187(9) Uani 1 1 d . U . . .
H2 H 0.149029 0.153716 0.646068 0.022 Uiso 1 1 calc R . . . .
C3 C 0.1092(3) -0.0067(4) 0.6551(3) 0.0317(11) Uani 1 1 d . U . . .
H3A H 0.051289 -0.025278 0.642480 0.038 Uiso 1 1 calc R . . . .
H3B H 0.112761 0.006497 0.713337 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1650(3) -0.1004(4) 0.6337(3) 0.0317(11) Uani 1 1 d . U . . .
H4A H 0.213061 -0.100726 0.670228 0.038 Uiso 1 1 calc R . . . .
H4B H 0.134007 -0.166703 0.642462 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1956(2) -0.0980(3) 0.5484(3) 0.0231(9) Uani 1 1 d . U . . .
H5 H 0.244141 -0.144742 0.537960 0.028 Uiso 1 1 calc R . . . .
C6 C 0.1487(2) -0.0773(3) 0.4829(3) 0.0206(9) Uani 1 1 d . U . . .
H6 H 0.168587 -0.111313 0.432428 0.025 Uiso 1 1 calc R . . . .
C7 C 0.0560(2) -0.0546(4) 0.4851(3) 0.0311(11) Uani 1 1 d . U . . .
H7A H 0.030097 -0.084298 0.436421 0.037 Uiso 1 1 calc R . . . .
H7B H 0.031576 -0.090560 0.531999 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0365(2) 0.0633(4) 0.4898(2) 0.0270(11) Uani 1 1 d . U . . .
H8A H 0.034375 0.092409 0.434891 0.032 Uiso 1 1 calc R . . . .
H8B H -0.018779 0.072465 0.514047 0.032 Uiso 1 1 calc R . . . .
C9 C 0.3671(2) 0.1679(3) 0.6460(2) 0.0137(8) Uani 1 1 d . U . . .
C10 C 0.4146(2) 0.2596(3) 0.6480(2) 0.0214(9) Uani 1 1 d . U . . .
H10 H 0.436689 0.287653 0.599819 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4295(3) 0.3097(4) 0.7202(3) 0.0326(11) Uani 1 1 d . U . . .
H11 H 0.461675 0.372316 0.721564 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3974(3) 0.2685(4) 0.7903(3) 0.0425(14) Uani 1 1 d . U . . .
H12 H 0.407376 0.303185 0.839710 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3514(3) 0.1782(5) 0.7887(3) 0.0418(14) Uani 1 1 d . U . . .
H13 H 0.330149 0.149666 0.837053 0.050 Uiso 1 1 calc R . . . .
C14 C 0.3358(2) 0.1282(4) 0.7166(2) 0.0246(10) Uani 1 1 d . U . . .
H14 H 0.303111 0.066010 0.715780 0.029 Uiso 1 1 calc R . . . .
C15 C 0.43142(19) 0.0256(3) 0.5276(2) 0.0115(8) Uani 1 1 d . U . . .
C16 C 0.4340(2) -0.0791(3) 0.5513(2) 0.0146(8) Uani 1 1 d . U . . .
H16 H 0.389213 -0.107933 0.580674 0.017 Uiso 1 1 calc R . . . .
C17 C 0.5016(2) -0.1428(3) 0.5325(2) 0.0150(9) Uani 1 1 d . U . . .
H17 H 0.502143 -0.215009 0.547620 0.018 Uiso 1 1 calc R . . . .
C18 C 0.5680(2) -0.0997(3) 0.4916(2) 0.0181(9) Uani 1 1 d . U . . .
H18 H 0.614665 -0.142225 0.479437 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5664(2) 0.0045(3) 0.4686(2) 0.0214(9) Uani 1 1 d . U . . .
H19 H 0.612143 0.033644 0.440743 0.026 Uiso 1 1 calc R . . . .
C20 C 0.4984(2) 0.0674(3) 0.4859(2) 0.0171(8) Uani 1 1 d . U . . .
H20 H 0.497570 0.139051 0.469175 0.021 Uiso 1 1 calc R . . . .
C21 C 0.2983(2) 0.3267(3) 0.4779(2) 0.0136(8) Uani 1 1 d . U . . .
C22 C 0.26538(19) 0.3899(3) 0.5393(2) 0.0132(8) Uani 1 1 d . U . . .
C23 C 0.2738(2) 0.4995(3) 0.5369(2) 0.0172(9) Uani 1 1 d . U . . .
H23 H 0.252578 0.540249 0.579880 0.021 Uiso 1 1 calc R . . . .
C24 C 0.3120(2) 0.5506(3) 0.4740(3) 0.0197(9) Uani 1 1 d . U . . .
C25 C 0.3435(2) 0.4893(3) 0.4133(2) 0.0179(9) Uani 1 1 d . U . . .
H25 H 0.369733 0.523090 0.369400 0.021 Uiso 1 1 calc R . . . .
C26 C 0.3384(2) 0.3794(3) 0.4139(2) 0.0145(8) Uani 1 1 d . U . . .
C27 C 0.2189(2) 0.3446(3) 0.6096(2) 0.0184(9) Uani 1 1 d . U . . .
H27A H 0.159431 0.348770 0.599251 0.028 Uiso 1 1 calc GR . . . .
H27B H 0.232143 0.384954 0.657919 0.028 Uiso 1 1 calc GR . . . .
H27C H 0.234783 0.270714 0.617238 0.028 Uiso 1 1 calc GR . . . .
C28 C 0.3204(2) 0.6695(3) 0.4727(3) 0.0294(11) Uani 1 1 d . U . . .
H28A H 0.378071 0.688467 0.462558 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.303166 0.698334 0.524480 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.285455 0.698612 0.430292 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.3791(2) 0.3201(3) 0.3466(2) 0.0198(9) Uani 1 1 d . U . . .
H29A H 0.406104 0.256886 0.367760 0.030 Uiso 1 1 calc GR . . . .
H29B H 0.420256 0.365443 0.320841 0.030 Uiso 1 1 calc GR . . . .
H29C H 0.337267 0.299459 0.307193 0.030 Uiso 1 1 calc GR . . . .
C30 C 0.1817(2) 0.1737(3) 0.3258(2) 0.0133(8) Uani 1 1 d . U . . .
C31 C 0.1446(2) 0.2698(3) 0.3438(2) 0.0194(9) Uani 1 1 d . U . . .
H31 H 0.160504 0.306976 0.390741 0.023 Uiso 1 1 calc R . . . .
C32 C 0.0846(2) 0.3119(4) 0.2938(2) 0.0217(9) Uani 1 1 d . U . . .
H32 H 0.060256 0.378120 0.306227 0.026 Uiso 1 1 calc R . . . .
C33 C 0.0961(2) 0.1625(4) 0.2079(2) 0.0216(9) Uani 1 1 d . U . . .
H33 H 0.079440 0.125446 0.161187 0.026 Uiso 1 1 calc R . . . .
C34 C 0.0601(2) 0.2577(3) 0.2262(2) 0.0216(9) Uani 1 1 d . U . . .
H34 H 0.018507 0.286132 0.192427 0.026 Uiso 1 1 calc R . . . .
C35 C 0.1566(2) 0.1202(3) 0.2571(2) 0.0182(9) Uani 1 1 d . U . . .
H35 H 0.181082 0.054395 0.243925 0.022 Uiso 1 1 calc R . . . .
C36 C 0.3214(2) 0.0319(3) 0.3358(2) 0.0124(8) Uani 1 1 d . U . . .
C37 C 0.3456(2) -0.0667(3) 0.3630(2) 0.0165(8) Uani 1 1 d . U . . .
H37 H 0.322073 -0.094818 0.410498 0.020 Uiso 1 1 calc R . . . .
C38 C 0.4044(2) -0.1245(3) 0.3211(2) 0.0199(9) Uani 1 1 d . U . . .
H38 H 0.421926 -0.191079 0.340845 0.024 Uiso 1 1 calc R . . . .
C39 C 0.4372(2) -0.0855(3) 0.2507(2) 0.0204(9) Uani 1 1 d . U . . .
H39 H 0.477004 -0.125459 0.221990 0.025 Uiso 1 1 calc R . . . .
C40 C 0.4123(2) 0.0113(3) 0.2224(2) 0.0187(9) Uani 1 1 d . U . . .
H40 H 0.434528 0.037847 0.173829 0.022 Uiso 1 1 calc R . . . .
C41 C 0.3547(2) 0.0705(3) 0.2646(2) 0.0151(8) Uani 1 1 d . U . . .
H41 H 0.337869 0.137453 0.244823 0.018 Uiso 1 1 calc R . . . .
B1 B 0.2981(2) 0.2012(3) 0.4753(2) 0.0107(8) Uani 1 1 d . U . . .


_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
Ni01 P1 2.1896(10) . ?
Ni01 P2 2.1832(11) . ?
Ni01 C1 2.065(3) . ?
Ni01 C2 2.106(4) . ?
Ni01 C5 2.125(4) . ?
Ni01 C6 2.134(4) . ?
Ni01 B1 2.330(4) . ?
P1 C9 1.824(4) . ?
P1 C15 1.831(3) . ?
P1 B1 1.907(4) . ?
P2 C30 1.815(4) . ?
P2 C36 1.828(4) . ?
P2 B1 1.888(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.386(5) . ?
C1 C8 1.509(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.522(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.536(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.509(6) . ?
C5 H5 1.0000 . ?
C5 C6 1.359(6) . ?
C6 H6 1.0000 . ?
C6 C7 1.530(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.394(5) . ?
C9 C14 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 C20 1.395(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(5) . ?
C21 C26 1.419(5) . ?
C21 B1 1.592(6) . ?
C22 C23 1.397(5) . ?
C22 C27 1.509(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 C25 1.376(6) . ?
C24 C28 1.514(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(6) . ?
C26 C29 1.506(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.392(5) . ?
C30 C35 1.394(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(5) . ?
C32 H32 0.9500 . ?
C32 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C33 C35 1.388(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 C41 1.397(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?

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 Ni01 B1 49.81(10) . . ?
P2 Ni01 P1 85.46(4) . . ?
P2 Ni01 B1 49.34(11) . . ?
C1 Ni01 P1 134.60(11) . . ?
C1 Ni01 P2 107.80(11) . . ?
C1 Ni01 C2 38.80(14) . . ?
C1 Ni01 C5 101.42(16) . . ?
C1 Ni01 C6 85.35(15) . . ?
C1 Ni01 B1 106.92(15) . . ?
C2 Ni01 P1 109.63(11) . . ?
C2 Ni01 P2 144.06(12) . . ?
C2 Ni01 C5 84.45(16) . . ?
C2 Ni01 C6 92.35(15) . . ?
C2 Ni01 B1 116.46(15) . . ?
C5 Ni01 P1 106.66(12) . . ?
C5 Ni01 P2 123.37(12) . . ?
C5 Ni01 C6 37.22(15) . . ?
C5 Ni01 B1 151.53(14) . . ?
C6 Ni01 P1 136.83(11) . . ?
C6 Ni01 P2 98.19(12) . . ?
C6 Ni01 B1 147.23(15) . . ?
C9 P1 Ni01 124.82(11) . . ?
C9 P1 C15 103.61(15) . . ?
C9 P1 B1 111.98(18) . . ?
C15 P1 Ni01 124.53(12) . . ?
C15 P1 B1 119.09(17) . . ?
B1 P1 Ni01 68.91(12) . . ?
C30 P2 Ni01 122.98(12) . . ?
C30 P2 C36 105.27(17) . . ?
C30 P2 B1 116.56(18) . . ?
C36 P2 Ni01 121.32(13) . . ?
C36 P2 B1 118.30(17) . . ?
B1 P2 Ni01 69.37(13) . . ?
Ni01 C1 H1 114.3 . . ?
C2 C1 Ni01 72.2(2) . . ?
C2 C1 H1 114.3 . . ?
C2 C1 C8 125.3(4) . . ?
C8 C1 Ni01 107.9(2) . . ?
C8 C1 H1 114.3 . . ?
Ni01 C2 H2 114.4 . . ?
C1 C2 Ni01 69.0(2) . . ?
C1 C2 H2 114.4 . . ?
C1 C2 C3 125.0(4) . . ?
C3 C2 Ni01 111.0(3) . . ?
C3 C2 H2 114.4 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.2(3) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.5(4) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
Ni01 C5 H5 114.4 . . ?
C4 C5 Ni01 107.8(3) . . ?
C4 C5 H5 114.4 . . ?
C6 C5 Ni01 71.8(3) . . ?
C6 C5 C4 125.5(4) . . ?
C6 C5 H5 114.4 . . ?
Ni01 C6 H6 114.7 . . ?
C5 C6 Ni01 71.0(2) . . ?
C5 C6 H6 114.7 . . ?
C5 C6 C7 124.5(4) . . ?
C7 C6 Ni01 108.8(3) . . ?
C7 C6 H6 114.7 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.9(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C1 C8 C7 113.4(3) . . ?
C1 C8 H8A 108.9 . . ?
C1 C8 H8B 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 P1 121.9(3) . . ?
C14 C9 P1 118.9(3) . . ?
C14 C9 C10 119.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.7(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P1 118.5(3) . . ?
C16 C15 C20 118.9(3) . . ?
C20 C15 P1 122.7(3) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C26 117.1(3) . . ?
C22 C21 B1 126.1(3) . . ?
C26 C21 B1 116.8(3) . . ?
C21 C22 C27 122.7(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C27 116.7(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(4) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C28 121.2(4) . . ?
C25 C24 C23 117.6(4) . . ?
C25 C24 C28 121.2(4) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C29 122.0(4) . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 C29 117.8(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P2 120.3(3) . . ?
C31 C30 C35 118.6(3) . . ?
C35 C30 P2 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C34 C32 C31 120.2(4) . . ?
C34 C32 H32 119.9 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C35 120.4(4) . . ?
C35 C33 H33 119.8 . . ?
C32 C34 H34 120.1 . . ?
C33 C34 C32 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C30 C35 H35 119.8 . . ?
C33 C35 C30 120.5(4) . . ?
C33 C35 H35 119.8 . . ?
C37 C36 P2 119.7(3) . . ?
C37 C36 C41 119.1(3) . . ?
C41 C36 P2 121.1(3) . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
P1 B1 Ni01 61.28(12) . . ?
P2 B1 Ni01 61.29(12) . . ?
P2 B1 P1 102.8(2) . . ?
C21 B1 Ni01 138.4(3) . . ?
C21 B1 P1 129.1(3) . . ?
C21 B1 P2 128.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p17152_final
_database_code_depnum_ccdc_archive 'CCDC 1581579'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H41 B Ni P2, C5 H12'
_chemical_formula_sum            'C52 H53 B Ni P2'
_chemical_formula_weight         809.40
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1658(7)
_cell_length_b                   13.5588(9)
_cell_length_c                   14.0817(9)
_cell_angle_alpha                77.118(2)
_cell_angle_beta                 70.587(2)
_cell_angle_gamma                85.824(2)
_cell_volume                     2135.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.709
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1128 before and 0.0635 after correction. The Ratio of minimum to maximum transmission is 0.9469. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            97789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Kappa'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8464
_reflns_number_total             11513
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         11513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.046
_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)+(0.0495P)²+4.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C31(H31), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C48(H48A,H48B,
 H48C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.74662(3) 0.22472(3) 0.30030(3) 0.01184(9) Uani 1 1 d . . . . .
P1 P 0.80393(5) 0.22364(5) 0.43245(5) 0.01159(14) Uani 1 1 d . . . . .
P2 P 0.60421(5) 0.32466(5) 0.36666(5) 0.01196(14) Uani 1 1 d . . . . .
C1 C 0.8207(2) 0.1275(2) 0.2216(2) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.7317(2) 0.1629(2) 0.19639(19) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.6576(2) 0.1655(2) 0.1330(2) 0.0163(5) Uani 1 1 d . . . . .
C4 C 0.6719(2) 0.0963(3) 0.0700(2) 0.0296(7) Uani 1 1 d . . . . .
H4 H 0.731165 0.046393 0.068120 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6009(3) 0.0992(3) 0.0099(2) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.611756 0.051433 -0.032532 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5151(3) 0.1711(3) 0.0120(2) 0.0287(7) Uani 1 1 d . . . . .
H6 H 0.466158 0.172855 -0.028766 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5002(3) 0.2399(3) 0.0727(3) 0.0388(9) Uani 1 1 d . . . . .
H7 H 0.441171 0.289937 0.073714 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5713(3) 0.2373(2) 0.1332(3) 0.0291(7) Uani 1 1 d . . . . .
H8 H 0.560056 0.285709 0.175042 0.035 Uiso 1 1 calc R . . . .
C9 C 0.9222(2) 0.06138(19) 0.2073(2) 0.0142(5) Uani 1 1 d . . . . .
C10 C 0.9410(2) -0.0088(2) 0.1446(2) 0.0189(6) Uani 1 1 d . . . . .
H10 H 0.885577 -0.014967 0.112020 0.023 Uiso 1 1 calc R . . . .
C11 C 1.0388(3) -0.0695(2) 0.1291(2) 0.0220(6) Uani 1 1 d . . . . .
H11 H 1.049746 -0.117474 0.086854 0.026 Uiso 1 1 calc R . . . .
C12 C 1.1213(2) -0.0606(2) 0.1752(2) 0.0210(6) Uani 1 1 d . . . . .
H12 H 1.188781 -0.102100 0.164191 0.025 Uiso 1 1 calc R . . . .
C13 C 1.1048(2) 0.0089(2) 0.2371(2) 0.0196(6) Uani 1 1 d . . . . .
H13 H 1.161343 0.015668 0.268203 0.024 Uiso 1 1 calc R . . . .
C14 C 1.0056(2) 0.0686(2) 0.2537(2) 0.0174(5) Uani 1 1 d . . . . .
H14 H 0.994209 0.115262 0.297363 0.021 Uiso 1 1 calc R . . . .
C15 C 0.7194(2) 0.14072(19) 0.5503(2) 0.0133(5) Uani 1 1 d . . . . .
C16 C 0.7220(2) 0.0367(2) 0.5553(2) 0.0190(6) Uani 1 1 d . . . . .
H16 H 0.767767 0.010286 0.497368 0.023 Uiso 1 1 calc R . . . .
C17 C 0.6580(3) -0.0282(2) 0.6447(2) 0.0250(6) Uani 1 1 d . . . . .
H17 H 0.660127 -0.099081 0.648042 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5909(3) 0.0100(2) 0.7292(2) 0.0266(7) Uani 1 1 d . . . . .
H18 H 0.546819 -0.034658 0.790248 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5881(2) 0.1127(2) 0.7247(2) 0.0239(6) Uani 1 1 d . . . . .
H19 H 0.542289 0.138641 0.782902 0.029 Uiso 1 1 calc R . . . .
C20 C 0.6520(2) 0.1785(2) 0.6355(2) 0.0180(5) Uani 1 1 d . . . . .
H20 H 0.649625 0.249270 0.632795 0.022 Uiso 1 1 calc R . . . .
C21 C 0.9478(2) 0.22996(19) 0.4425(2) 0.0131(5) Uani 1 1 d . . . . .
C22 C 1.0383(2) 0.2809(2) 0.3593(2) 0.0158(5) Uani 1 1 d . . . . .
H22 H 1.024644 0.312096 0.296742 0.019 Uiso 1 1 calc R . . . .
C23 C 1.1476(2) 0.2861(2) 0.3679(2) 0.0181(5) Uani 1 1 d . . . . .
H23 H 1.208515 0.321148 0.311095 0.022 Uiso 1 1 calc R . . . .
C24 C 1.1696(2) 0.2408(2) 0.4581(2) 0.0190(6) Uani 1 1 d . . . . .
H24 H 1.244864 0.245242 0.463434 0.023 Uiso 1 1 calc R . . . .
C25 C 1.0808(2) 0.1890(2) 0.5406(2) 0.0206(6) Uani 1 1 d . . . . .
H25 H 1.095428 0.157130 0.602485 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9705(2) 0.1835(2) 0.5329(2) 0.0170(5) Uani 1 1 d . . . . .
H26 H 0.910104 0.147818 0.589744 0.020 Uiso 1 1 calc R . . . .
C27 C 0.8320(2) 0.44242(19) 0.3377(2) 0.0138(5) Uani 1 1 d . . . . .
C28 C 0.8914(2) 0.4770(2) 0.2319(2) 0.0159(5) Uani 1 1 d . . . . .
C29 C 0.9764(2) 0.5526(2) 0.2004(2) 0.0191(6) Uani 1 1 d . . . . .
H29 H 1.015531 0.576061 0.128901 0.023 Uiso 1 1 calc R . . . .
C30 C 1.0051(2) 0.5942(2) 0.2706(2) 0.0194(6) Uani 1 1 d . . . . .
C31 C 0.9439(2) 0.5622(2) 0.3743(2) 0.0190(6) Uani 1 1 d . . . . .
H31 H 0.960867 0.591645 0.423063 0.023 Uiso 1 1 calc R . . . .
C32 C 0.8581(2) 0.4878(2) 0.4088(2) 0.0146(5) Uani 1 1 d . . . . .
C33 C 0.7953(2) 0.4562(2) 0.5227(2) 0.0196(6) Uani 1 1 d . . . . .
H33A H 0.711144 0.455573 0.535280 0.029 Uiso 1 1 calc GR . . . .
H33B H 0.813107 0.504193 0.558340 0.029 Uiso 1 1 calc GR . . . .
H33C H 0.820894 0.388353 0.548553 0.029 Uiso 1 1 calc GR . . . .
C34 C 1.1010(3) 0.6724(2) 0.2350(3) 0.0278(7) Uani 1 1 d . . . . .
H34A H 1.166214 0.643804 0.258413 0.042 Uiso 1 1 calc GR . . . .
H34B H 1.071075 0.732171 0.263903 0.042 Uiso 1 1 calc GR . . . .
H34C H 1.127916 0.691913 0.159592 0.042 Uiso 1 1 calc GR . . . .
C35 C 0.8696(3) 0.4330(3) 0.1510(2) 0.0252(6) Uani 1 1 d . . . . .
H35A H 0.911588 0.472768 0.082657 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.785882 0.434743 0.160977 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.897011 0.362873 0.156669 0.038 Uiso 1 1 calc GR . . . .
C36 C 0.5867(2) 0.5298(2) 0.2758(2) 0.0175(5) Uani 1 1 d . . . . .
H36 H 0.657653 0.539810 0.286832 0.021 Uiso 1 1 calc R . . . .
C37 C 0.5339(2) 0.6111(2) 0.2287(2) 0.0204(6) Uani 1 1 d . . . . .
H37 H 0.568969 0.676210 0.207406 0.024 Uiso 1 1 calc R . . . .
C38 C 0.4303(2) 0.5977(2) 0.2124(2) 0.0191(6) Uani 1 1 d . . . . .
H38 H 0.394214 0.653399 0.179907 0.023 Uiso 1 1 calc R . . . .
C39 C 0.3793(2) 0.5023(2) 0.2438(2) 0.0178(5) Uani 1 1 d . . . . .
H39 H 0.307946 0.492760 0.233288 0.021 Uiso 1 1 calc R . . . .
C40 C 0.4324(2) 0.4211(2) 0.2905(2) 0.0165(5) Uani 1 1 d . . . . .
H40 H 0.397330 0.356060 0.311393 0.020 Uiso 1 1 calc R . . . .
C41 C 0.5369(2) 0.4338(2) 0.30732(19) 0.0134(5) Uani 1 1 d . . . . .
C42 C 0.4866(2) 0.26359(19) 0.47869(19) 0.0121(5) Uani 1 1 d . . . . .
C43 C 0.4711(2) 0.1591(2) 0.4989(2) 0.0170(5) Uani 1 1 d . . . . .
H43 H 0.519730 0.120558 0.452358 0.020 Uiso 1 1 calc R . . . .
C44 C 0.3847(2) 0.1112(2) 0.5870(2) 0.0201(6) Uani 1 1 d . . . . .
H44 H 0.375928 0.039777 0.601340 0.024 Uiso 1 1 calc R . . . .
C45 C 0.3116(2) 0.1672(2) 0.6537(2) 0.0195(6) Uani 1 1 d . . . . .
H45 H 0.252755 0.134287 0.713730 0.023 Uiso 1 1 calc R . . . .
C46 C 0.3243(2) 0.2717(2) 0.6329(2) 0.0182(6) Uani 1 1 d . . . . .
H46 H 0.273267 0.310327 0.677997 0.022 Uiso 1 1 calc R . . . .
C47 C 0.4118(2) 0.3197(2) 0.5459(2) 0.0155(5) Uani 1 1 d . . . . .
H47 H 0.420683 0.391005 0.532085 0.019 Uiso 1 1 calc R . . . .
B1 B 0.7454(2) 0.3487(2) 0.3839(2) 0.0132(5) Uani 1 1 d . . . . .
C48 C 0.6684(3) 0.5025(2) -0.0048(2) 0.0298(7) Uani 1 1 d . . . . .
H48A H 0.683448 0.449708 -0.045020 0.045 Uiso 1 1 calc GR . . . .
H48B H 0.590450 0.530758 0.001293 0.045 Uiso 1 1 calc GR . . . .
H48C H 0.672902 0.473390 0.064041 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.7578(3) 0.5850(2) -0.0580(3) 0.0315(7) Uani 1 1 d . . . . .
H49A H 0.836955 0.555408 -0.071313 0.038 Uiso 1 1 calc R . . . .
H49B H 0.748860 0.618561 -0.125042 0.038 Uiso 1 1 calc R . . . .
C50 C 0.74428(19) 0.65618(17) 0.00333(17) 0.0057(4) Uani 1 1 d . . . . .
H50A H 0.753937 0.621803 0.069897 0.007 Uiso 1 1 calc R . . . .
H50B H 0.664081 0.683574 0.017944 0.007 Uiso 1 1 calc R . . . .
C51 C 0.8241(3) 0.7372(3) -0.0425(3) 0.0419(9) Uani 1 1 d . . . . .
H51A H 0.808405 0.777620 -0.104401 0.050 Uiso 1 1 calc R . . . .
H51B H 0.904479 0.710366 -0.064284 0.050 Uiso 1 1 calc R . . . .
C52 C 0.8136(3) 0.8028(3) 0.0322(3) 0.0432(9) Uani 1 1 d . . . . .
H52A H 0.868278 0.859586 -0.000888 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.831869 0.763161 0.092324 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.733884 0.828758 0.054072 0.065 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 2.1905(7) . ?
Ni1 P2 2.2040(7) . ?
Ni1 C1 1.895(3) . ?
Ni1 C2 1.903(3) . ?
Ni1 B1 2.253(3) . ?
P1 C15 1.810(3) . ?
P1 C21 1.812(2) . ?
P1 B1 1.866(3) . ?
P2 C41 1.813(3) . ?
P2 C42 1.820(3) . ?
P2 B1 1.873(3) . ?
C1 C2 1.277(4) . ?
C1 C9 1.457(4) . ?
C2 C3 1.459(3) . ?
C3 C4 1.394(4) . ?
C3 C8 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 C14 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 C20 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 C26 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(4) . ?
C27 C32 1.412(4) . ?
C27 B1 1.587(4) . ?
C28 C29 1.401(4) . ?
C28 C35 1.500(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(4) . ?
C30 C31 1.385(4) . ?
C30 C34 1.514(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(4) . ?
C32 C33 1.505(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C36 C41 1.392(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(3) . ?
C42 C43 1.395(4) . ?
C42 C47 1.396(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(4) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.502(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.400(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.411(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.491(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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 P2 86.60(3) . . ?
P1 Ni1 B1 49.62(8) . . ?
P2 Ni1 B1 49.68(7) . . ?
C1 Ni1 P1 114.56(8) . . ?
C1 Ni1 P2 156.10(8) . . ?
C1 Ni1 C2 39.30(11) . . ?
C1 Ni1 B1 153.60(10) . . ?
C2 Ni1 P1 151.81(8) . . ?
C2 Ni1 P2 117.42(8) . . ?
C2 Ni1 B1 158.18(11) . . ?
C15 P1 Ni1 113.90(8) . . ?
C15 P1 C21 105.90(12) . . ?
C15 P1 B1 120.95(12) . . ?
C21 P1 Ni1 131.62(9) . . ?
C21 P1 B1 114.06(12) . . ?
B1 P1 Ni1 66.93(9) . . ?
C41 P2 Ni1 131.71(9) . . ?
C41 P2 C42 104.66(11) . . ?
C41 P2 B1 115.92(13) . . ?
C42 P2 Ni1 115.80(9) . . ?
C42 P2 B1 118.51(12) . . ?
B1 P2 Ni1 66.53(9) . . ?
C2 C1 Ni1 70.66(16) . . ?
C2 C1 C9 149.7(3) . . ?
C9 C1 Ni1 139.7(2) . . ?
C1 C2 Ni1 70.04(16) . . ?
C1 C2 C3 149.4(3) . . ?
C3 C2 Ni1 140.5(2) . . ?
C4 C3 C2 121.4(3) . . ?
C8 C3 C2 120.8(3) . . ?
C8 C3 C4 117.8(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.9(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C1 121.2(2) . . ?
C14 C9 C1 120.8(2) . . ?
C14 C9 C10 117.9(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 P1 119.1(2) . . ?
C20 C15 P1 121.4(2) . . ?
C20 C15 C16 119.5(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P1 120.43(19) . . ?
C26 C21 P1 120.67(19) . . ?
C26 C21 C22 118.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C32 118.4(2) . . ?
C28 C27 B1 124.4(2) . . ?
C32 C27 B1 117.0(2) . . ?
C27 C28 C35 122.0(2) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 C35 118.4(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C34 121.0(3) . . ?
C31 C30 C29 118.3(2) . . ?
C31 C30 C34 120.7(3) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(3) . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C33 121.0(2) . . ?
C31 C32 C27 120.2(2) . . ?
C31 C32 C33 118.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C41 120.8(2) . . ?
C41 C36 H36 119.6 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 P2 122.43(19) . . ?
C36 C41 C40 118.6(2) . . ?
C40 C41 P2 119.0(2) . . ?
C43 C42 P2 119.9(2) . . ?
C43 C42 C47 119.2(2) . . ?
C47 C42 P2 120.94(19) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.4(2) . . ?
C46 C47 H47 119.8 . . ?
P1 B1 Ni1 63.44(9) . . ?
P1 B1 P2 107.45(15) . . ?
P2 B1 Ni1 63.80(9) . . ?
C27 B1 Ni1 123.77(18) . . ?
C27 B1 P1 117.95(18) . . ?
C27 B1 P2 131.9(2) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 C48 110.1(3) . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 C51 113.4(2) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C50 C51 C52 110.1(3) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a17013_0m
_database_code_depnum_ccdc_archive 'CCDC 1581576'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'platinum complex'
_chemical_formula_moiety         'C35 H37 B P2 Pt'
_chemical_formula_sum            'C35 H37 B P2 Pt'
_chemical_formula_weight         725.48
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4431(11)
_cell_length_b                   12.0491(12)
_cell_length_c                   13.1755(12)
_cell_angle_alpha                96.138(7)
_cell_angle_beta                 109.587(7)
_cell_angle_gamma                100.699(7)
_cell_volume                     1508.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.456
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.6613.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22528
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.788
_diffrn_reflns_theta_min         1.669
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Kappa'
_diffrn_measurement_method       ?
_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                4957
_reflns_number_total             6510
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         4.238
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.025
_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)+(0.0855P)²+0.3412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1487
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.22968(4) 0.27607(3) 0.57289(3) 0.01970(12) Uani 1 1 d . U . . .
P1 P 0.3262(3) 0.41607(18) 0.73013(17) 0.0188(5) Uani 1 1 d . U . . .
P2 P 0.4186(3) 0.20635(18) 0.66576(17) 0.0193(5) Uani 1 1 d . U . . .
C1 C 0.0737(11) 0.3537(8) 0.4839(8) 0.028(2) Uani 1 1 d . U . . .
H1A H 0.083155 0.363087 0.413624 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.083891 0.429134 0.525928 0.042 Uiso 1 1 calc GR . . . .
H1C H -0.018696 0.305081 0.470798 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.1561(10) 0.1459(7) 0.4344(7) 0.0195(18) Uani 1 1 d . U . . .
H2A H 0.054214 0.132367 0.400449 0.029 Uiso 1 1 calc GR . . . .
H2B H 0.180920 0.075135 0.456162 0.029 Uiso 1 1 calc GR . . . .
H2C H 0.198835 0.169228 0.381831 0.029 Uiso 1 1 calc GR . . . .
C3 C 0.4816(10) 0.5221(7) 0.7441(7) 0.0204(18) Uani 1 1 d . U . . .
C4 C 0.5218(11) 0.5358(7) 0.6539(7) 0.025(2) Uani 1 1 d . U . . .
H4 H 0.464885 0.490868 0.583964 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6435(11) 0.6139(7) 0.6656(7) 0.025(2) Uani 1 1 d . U . . .
H5 H 0.669649 0.622413 0.603938 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7272(11) 0.6800(7) 0.7678(7) 0.026(2) Uani 1 1 d . U . . .
H6 H 0.812218 0.731995 0.776652 0.031 Uiso 1 1 calc R . . . .
C7 C 0.6862(11) 0.6695(8) 0.8564(7) 0.026(2) Uani 1 1 d . U . . .
H7 H 0.742642 0.716036 0.925680 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5641(10) 0.5923(7) 0.8459(7) 0.0205(18) Uani 1 1 d . U . . .
H8 H 0.536526 0.587014 0.907316 0.025 Uiso 1 1 calc R . . . .
C9 C 0.2394(10) 0.4904(7) 0.8042(7) 0.0192(17) Uani 1 1 d . U . . .
C10 C 0.2277(10) 0.4585(7) 0.9000(7) 0.0223(19) Uani 1 1 d . U . . .
H10 H 0.262816 0.395459 0.925774 0.027 Uiso 1 1 calc R . . . .
C11 C 0.1649(11) 0.5187(7) 0.9578(7) 0.025(2) Uani 1 1 d . U . . .
H11 H 0.156621 0.495973 1.022590 0.031 Uiso 1 1 calc R . . . .
C12 C 0.1143(11) 0.6115(7) 0.9218(7) 0.0250(19) Uani 1 1 d . U . . .
H12 H 0.072502 0.653198 0.961992 0.030 Uiso 1 1 calc R . . . .
C13 C 0.1258(11) 0.6428(8) 0.8255(7) 0.026(2) Uani 1 1 d . U . . .
H13 H 0.091027 0.706079 0.799884 0.031 Uiso 1 1 calc R . . . .
C14 C 0.1875(10) 0.5826(7) 0.7671(7) 0.0220(18) Uani 1 1 d . U . . .
H14 H 0.194314 0.604435 0.701562 0.026 Uiso 1 1 calc R . . . .
C15 C 0.2817(10) 0.1904(7) 0.8295(7) 0.0194(16) Uani 1 1 d . U . . .
C16 C 0.1392(11) 0.1406(7) 0.7998(7) 0.0238(18) Uani 1 1 d . U . . .
C17 C 0.0977(11) 0.0558(8) 0.8558(8) 0.0262(19) Uani 1 1 d . U . . .
H17 H 0.001037 0.020666 0.834099 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1922(11) 0.0219(8) 0.9408(7) 0.0260(19) Uani 1 1 d . U . . .
C19 C 0.3325(11) 0.0745(7) 0.9730(7) 0.0240(18) Uani 1 1 d . U . . .
H19 H 0.398611 0.053143 1.032434 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3786(11) 0.1586(7) 0.9195(7) 0.0218(17) Uani 1 1 d . U . . .
C21 C 0.5329(11) 0.2118(8) 0.9573(7) 0.029(2) Uani 1 1 d . U . . .
H21A H 0.572020 0.176710 0.907445 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.579584 0.198807 1.031496 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.547688 0.294578 0.957405 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.0276(11) 0.1719(8) 0.7095(7) 0.027(2) Uani 1 1 d . U . . .
H22A H 0.043531 0.255747 0.718601 0.041 Uiso 1 1 calc GR . . . .
H22B H -0.064177 0.139527 0.712328 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.030535 0.141036 0.638672 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.1453(12) -0.0714(8) 0.9978(8) 0.028(2) Uani 1 1 d . U . . .
H23A H 0.162341 -0.038078 1.073697 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.198072 -0.130618 0.997335 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.045226 -0.105818 0.959414 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.4234(10) 0.0590(7) 0.6744(7) 0.0209(17) Uani 1 1 d . U . . .
C25 C 0.3040(11) -0.0188(7) 0.6672(7) 0.0232(18) Uani 1 1 d . U . . .
H25 H 0.216880 0.002427 0.646752 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3112(12) -0.1283(8) 0.6899(8) 0.030(2) Uani 1 1 d . U . . .
H26 H 0.229446 -0.180282 0.687612 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4352(13) -0.1616(8) 0.7155(8) 0.033(2) Uani 1 1 d . U . . .
H27 H 0.439268 -0.236478 0.730623 0.039 Uiso 1 1 calc R . . . .
C28 C 0.5528(13) -0.0866(8) 0.7191(8) 0.033(2) Uani 1 1 d . U . . .
H28 H 0.638602 -0.109754 0.735980 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5474(12) 0.0241(8) 0.6979(8) 0.029(2) Uani 1 1 d . U . . .
H29 H 0.629328 0.075517 0.699769 0.034 Uiso 1 1 calc R . . . .
C30 C 0.5920(11) 0.2786(8) 0.5550(7) 0.0238(19) Uani 1 1 d . U . . .
H30 H 0.514917 0.240988 0.490215 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5828(10) 0.2768(7) 0.6572(7) 0.0202(17) Uani 1 1 d . U . . .
C32 C 0.6955(10) 0.3305(7) 0.7515(7) 0.0216(18) Uani 1 1 d . U . . .
H32 H 0.687675 0.329422 0.821144 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8199(11) 0.3858(8) 0.7441(8) 0.029(2) Uani 1 1 d . U . . .
H33 H 0.897809 0.421302 0.808955 0.035 Uiso 1 1 calc R . . . .
C34 C 0.8313(11) 0.3896(8) 0.6435(8) 0.027(2) Uani 1 1 d . U . . .
H34 H 0.916577 0.428060 0.638633 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7176(11) 0.3370(8) 0.5493(8) 0.028(2) Uani 1 1 d . U . . .
H35 H 0.725037 0.340657 0.479779 0.033 Uiso 1 1 calc R . . . .
B1 B 0.3452(12) 0.2731(8) 0.7636(8) 0.022(2) Uani 1 1 d . U . . .


_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 2.318(2) . ?
Pt1 P2 2.305(3) . ?
Pt1 C1 2.103(11) . ?
Pt1 C2 2.093(8) . ?
Pt1 B1 2.403(10) . ?
P1 C3 1.811(9) . ?
P1 C9 1.812(9) . ?
P1 B1 1.852(10) . ?
P2 C24 1.800(9) . ?
P2 C31 1.812(9) . ?
P2 B1 1.889(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.402(11) . ?
C3 C8 1.403(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(11) . ?
C9 C14 1.389(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(13) . ?
C15 C20 1.419(13) . ?
C15 B1 1.585(11) . ?
C16 C17 1.409(11) . ?
C16 C22 1.499(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(14) . ?
C18 C19 1.382(14) . ?
C18 C23 1.513(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(11) . ?
C20 C21 1.505(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.382(12) . ?
C24 C29 1.382(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.385(11) . ?
C30 C35 1.398(13) . ?
C31 C32 1.382(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(14) . ?
C35 H35 0.9500 . ?

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 B1 46.2(2) . . ?
P2 Pt1 P1 81.08(8) . . ?
P2 Pt1 B1 47.3(3) . . ?
C1 Pt1 P1 97.4(3) . . ?
C1 Pt1 P2 173.4(3) . . ?
C1 Pt1 B1 135.0(4) . . ?
C2 Pt1 P1 175.9(3) . . ?
C2 Pt1 P2 94.9(3) . . ?
C2 Pt1 C1 86.5(4) . . ?
C2 Pt1 B1 131.2(3) . . ?
C3 P1 Pt1 117.2(3) . . ?
C3 P1 C9 104.6(4) . . ?
C3 P1 B1 118.6(5) . . ?
C9 P1 Pt1 129.3(3) . . ?
C9 P1 B1 114.8(4) . . ?
B1 P1 Pt1 69.3(3) . . ?
C24 P2 Pt1 127.7(3) . . ?
C24 P2 C31 107.3(4) . . ?
C24 P2 B1 113.2(4) . . ?
C31 P2 Pt1 114.6(3) . . ?
C31 P2 B1 121.5(4) . . ?
B1 P2 Pt1 69.1(4) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 120.9(7) . . ?
C4 C3 C8 118.8(8) . . ?
C8 C3 P1 120.4(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(9) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 H8 120.2 . . ?
C7 C8 C3 119.6(7) . . ?
C7 C8 H8 120.2 . . ?
C10 C9 P1 120.9(7) . . ?
C14 C9 P1 119.7(6) . . ?
C14 C9 C10 119.4(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(8) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(9) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.1(8) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 118.6(7) . . ?
C16 C15 B1 124.5(8) . . ?
C20 C15 B1 116.7(8) . . ?
C15 C16 C17 119.0(9) . . ?
C15 C16 C22 123.0(7) . . ?
C17 C16 C22 118.1(9) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.5(10) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 118.5(8) . . ?
C17 C18 C23 121.5(9) . . ?
C19 C18 C23 120.0(9) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(9) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C21 121.0(7) . . ?
C19 C20 C15 120.3(9) . . ?
C19 C20 C21 118.7(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 119.7(8) . . ?
C25 C24 C29 118.9(8) . . ?
C29 C24 P2 121.2(7) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(10) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(9) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(9) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(11) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 120.3(9) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 H30 120.8 . . ?
C31 C30 C35 118.4(9) . . ?
C35 C30 H30 120.8 . . ?
C30 C31 P2 118.9(7) . . ?
C32 C31 P2 120.3(6) . . ?
C32 C31 C30 120.8(8) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(8) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(9) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(9) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(8) . . ?
C34 C35 H35 119.5 . . ?
P1 B1 Pt1 64.5(3) . . ?
P1 B1 P2 106.9(4) . . ?
P2 B1 Pt1 63.6(3) . . ?
C15 B1 Pt1 123.7(6) . . ?
C15 B1 P1 134.1(7) . . ?
C15 B1 P2 116.9(6) . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_a17013_0m           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Note  
RESPONSE: Weak diffraction lead to the relatively low data completeness
;
_vrf_PLAT971_a17013_0m           
;
PROBLEM: Check Calcd Residual Density  0.88A From     Pt1       4.31 eA-3  
RESPONSE: Residual density due to absorption close to heavy atom (Pt)
;
####################################################################### 
# 
# 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_a17024_final
_database_code_depnum_ccdc_archive 'CCDC 1581575'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66.88 H64.65 B2 I1.12 P4 Pt, C4 H10 O'
_chemical_formula_sum            'C70.88 H74.65 B2 I1.12 O P4 Pt'
_chemical_formula_weight         1424.94
_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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3295(6)
_cell_length_b                   19.2099(9)
_cell_length_c                   27.5709(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.522(2)
_cell_angle_gamma                90
_cell_volume                     6509.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.050
_cell_measurement_theta_min      2.463
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0563 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.8950.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2861
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            189791
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_min         1.482
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Kappa'
_diffrn_measurement_method       ?
_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                14977
_reflns_number_total             17777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.481
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         17777
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+14.7365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(I2)=FVAR(1)
 Fixed Sof: I1(0.56255) C1(0.43745) H1A(0.43745) H1B(0.43745) H1C(0.43745)
4.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C70(H70A,H70B)
4.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C24(H24), C22(H22), C26(H26), C16(H16), C31(H31), C20(H20),
 C19(H19), C59(H59), C29(H29), C58(H58), C53(H53), C37(H37), C10(H10), C23(H23),
  C43(H43), C62(H62), C50(H50), C41(H41), C52(H52), C51(H51), C44(H44),
 C55(H55), C25(H25), C12(H12), C11(H11), C64(H64), C14(H14), C5(H5), C40(H40),
 C4(H4), C47(H47), C13(H13), C38(H38), C39(H39), C46(H46), C8(H8), C45(H45),
 C18(H18), C57(H57), C56(H56), C6(H6), C7(H7), C17(H17)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C66(H66A,H66B,
 H66C), C35(H35A,H35B,H35C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C72(H72A,
 H72B,H72C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.47289(2) 0.21593(2) 0.33066(2) 0.01374(3) Uani 1 1 d . . . . .
I1 I 0.62524(4) 0.30433(3) 0.45992(2) 0.02002(10) Uani 0.5625 1 d . . P A 2
P1 P 0.65918(6) 0.21755(4) 0.35304(3) 0.01542(14) Uani 1 1 d . . . . .
P2 P 0.49669(6) 0.16266(4) 0.40650(3) 0.01476(14) Uani 1 1 d . . . . .
P3 P 0.44585(6) 0.22868(4) 0.24643(3) 0.01482(14) Uani 1 1 d . . . . .
P4 P 0.28844(6) 0.24185(4) 0.31368(3) 0.01525(14) Uani 1 1 d . . . . .
C49 C 0.3158(3) 0.35634(18) 0.37513(11) 0.0217(6) Uani 1 1 d . . . . .
H49 H 0.388502 0.355585 0.366077 0.026 Uiso 1 1 calc R . . . .
C48 C 0.2419(2) 0.30647(17) 0.35611(10) 0.0176(6) Uani 1 1 d . . . . .
C24 C 0.2219(2) 0.1815(2) 0.51009(11) 0.0248(7) Uani 1 1 d . . . . .
H24 H 0.165010 0.185968 0.531195 0.030 Uiso 1 1 calc R . . . .
C22 C 0.3426(2) 0.10941(18) 0.46744(11) 0.0205(6) Uani 1 1 d . . . . .
H22 H 0.367344 0.064388 0.459317 0.025 Uiso 1 1 calc R . . . .
C61 C 0.0947(2) 0.26334(17) 0.20763(11) 0.0196(6) Uani 1 1 d . . . . .
C54 C 0.2029(2) 0.16627(17) 0.31977(11) 0.0180(6) Uani 1 1 d . . . . .
C26 C 0.3524(2) 0.23405(18) 0.46099(11) 0.0201(6) Uani 1 1 d . . . . .
H26 H 0.384452 0.274564 0.448467 0.024 Uiso 1 1 calc R . . . .
C15 C 0.4967(2) 0.07028(16) 0.38986(10) 0.0170(6) Uani 1 1 d . . . . .
C16 C 0.5812(2) 0.02556(17) 0.40587(11) 0.0195(6) Uani 1 1 d . . . . .
H16 H 0.641066 0.042590 0.426268 0.023 Uiso 1 1 calc R . . . .
C31 C 0.9320(2) 0.13488(18) 0.48657(12) 0.0215(6) Uani 1 1 d . . . . .
H31 H 1.006503 0.141044 0.481088 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3903(2) 0.16826(17) 0.44874(10) 0.0162(6) Uani 1 1 d . . . . .
C28 C 0.7153(2) 0.11822(17) 0.50171(11) 0.0181(6) Uani 1 1 d . . . . .
C20 C 0.4103(3) 0.04381(18) 0.35944(12) 0.0235(7) Uani 1 1 d . . . . .
H20 H 0.352346 0.073696 0.348074 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7111(2) 0.30414(17) 0.33966(10) 0.0180(6) Uani 1 1 d . . . . .
C19 C 0.4083(3) -0.02530(19) 0.34580(12) 0.0265(7) Uani 1 1 d . . . . .
H19 H 0.348814 -0.042556 0.325299 0.032 Uiso 1 1 calc R . . . .
C59 C 0.1708(2) 0.14528(18) 0.36507(11) 0.0208(6) Uani 1 1 d . . . . .
H59 H 0.184631 0.174566 0.392627 0.025 Uiso 1 1 calc R . . . .
C42 C 0.5540(2) 0.26087(17) 0.21031(10) 0.0173(6) Uani 1 1 d . . . . .
C29 C 0.7965(2) 0.08609(17) 0.53208(11) 0.0193(6) Uani 1 1 d . . . . .
H29 H 0.776095 0.058564 0.558495 0.023 Uiso 1 1 calc R . . . .
C58 C 0.1190(3) 0.08190(19) 0.36991(12) 0.0264(7) Uani 1 1 d . . . . .
H58 H 0.096435 0.068156 0.400659 0.032 Uiso 1 1 calc R . . . .
C3 C 0.7397(2) 0.15645(18) 0.32077(11) 0.0201(6) Uani 1 1 d . . . . .
C32 C 0.8532(2) 0.16829(17) 0.45569(11) 0.0188(6) Uani 1 1 d . . . . .
C53 C 0.1353(2) 0.30920(18) 0.36994(11) 0.0198(6) Uani 1 1 d . . . . .
H53 H 0.083618 0.275784 0.357403 0.024 Uiso 1 1 calc R . . . .
C36 C 0.4302(2) 0.13783(16) 0.22648(10) 0.0162(6) Uani 1 1 d . . . . .
C27 C 0.7413(2) 0.15853(16) 0.46115(10) 0.0163(6) Uani 1 1 d . . . . .
C65 C 0.2314(2) 0.26961(16) 0.15045(11) 0.0184(6) Uani 1 1 d . . . . .
C37 C 0.4968(3) 0.08706(17) 0.24889(11) 0.0211(6) Uani 1 1 d . . . . .
H37 H 0.549895 0.099789 0.274184 0.025 Uiso 1 1 calc R . . . .
C34 C 0.6006(2) 0.11058(19) 0.51619(11) 0.0216(6) Uani 1 1 d . . . . .
H34A H 0.561698 0.076340 0.494993 0.032 Uiso 1 1 calc GR . . . .
H34B H 0.563340 0.155588 0.512934 0.032 Uiso 1 1 calc GR . . . .
H34C H 0.602267 0.094856 0.550048 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.8160(2) 0.31574(18) 0.32616(11) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.864009 0.277516 0.323298 0.024 Uiso 1 1 calc R . . . .
C23 C 0.2584(2) 0.1164(2) 0.49809(11) 0.0236(7) Uani 1 1 d . . . . .
H23 H 0.226090 0.076090 0.510760 0.028 Uiso 1 1 calc R . . . .
C43 C 0.5922(3) 0.22124(19) 0.17284(11) 0.0220(6) Uani 1 1 d . . . . .
H43 H 0.560350 0.177238 0.164967 0.026 Uiso 1 1 calc R . . . .
C62 C 0.0175(3) 0.2478(2) 0.16962(12) 0.0291(8) Uani 1 1 d . . . . .
H62 H -0.055920 0.240646 0.176560 0.035 Uiso 1 1 calc R . . . .
C50 C 0.2845(3) 0.40698(19) 0.40706(12) 0.0261(7) Uani 1 1 d . . . . .
H50 H 0.335942 0.440449 0.419763 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3531(3) 0.11802(17) 0.18915(11) 0.0216(6) Uani 1 1 d . . . . .
H41 H 0.307183 0.152094 0.173235 0.026 Uiso 1 1 calc R . . . .
C52 C 0.1038(3) 0.36009(18) 0.40176(11) 0.0232(7) Uani 1 1 d . . . . .
H52 H 0.030960 0.361421 0.410679 0.028 Uiso 1 1 calc R . . . .
C51 C 0.1785(3) 0.40893(19) 0.42051(12) 0.0272(7) Uani 1 1 d . . . . .
H51 H 0.157225 0.443562 0.442452 0.033 Uiso 1 1 calc R . . . .
C44 C 0.6768(3) 0.2458(2) 0.14690(13) 0.0291(8) Uani 1 1 d . . . . .
H44 H 0.701827 0.218798 0.121142 0.035 Uiso 1 1 calc R . . . .
C55 C 0.1800(3) 0.12322(19) 0.27965(11) 0.0245(7) Uani 1 1 d . . . . .
H55 H 0.199363 0.137551 0.248498 0.029 Uiso 1 1 calc R . . . .
C33 C 0.8951(2) 0.21748(18) 0.41906(11) 0.0225(6) Uani 1 1 d . . . . .
H33A H 0.970480 0.230211 0.429209 0.034 Uiso 1 1 calc GR . . . .
H33B H 0.849919 0.259501 0.416958 0.034 Uiso 1 1 calc GR . . . .
H33C H 0.892273 0.194787 0.387153 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.2683(3) 0.2406(2) 0.49133(12) 0.0248(7) Uani 1 1 d . . . . .
H25 H 0.242460 0.285451 0.499260 0.030 Uiso 1 1 calc R . . . .
C30 C 0.9057(3) 0.09312(18) 0.52486(12) 0.0224(6) Uani 1 1 d . . . . .
C12 C 0.7826(3) 0.43882(19) 0.32094(12) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.807038 0.484600 0.314664 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8511(3) 0.38287(18) 0.31684(12) 0.0240(7) Uani 1 1 d . . . . .
H11 H 0.922879 0.390198 0.307596 0.029 Uiso 1 1 calc R . . . .
C64 C 0.1516(3) 0.25568(19) 0.11322(11) 0.0241(7) Uani 1 1 d . . . . .
H64 H 0.171204 0.255281 0.080588 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6428(3) 0.36142(18) 0.34327(11) 0.0220(6) Uani 1 1 d . . . . .
H14 H 0.570678 0.354412 0.352135 0.026 Uiso 1 1 calc R . . . .
C67 C 0.0504(3) 0.2790(2) 0.25570(11) 0.0265(7) Uani 1 1 d . . . . .
H67A H -0.023870 0.297049 0.250160 0.040 Uiso 1 1 calc GR . . . .
H67B H 0.096508 0.313845 0.273174 0.040 Uiso 1 1 calc GR . . . .
H67C H 0.049722 0.236271 0.275105 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.8166(3) 0.1179(2) 0.24745(13) 0.0328(8) Uani 1 1 d . . . . .
H5 H 0.832467 0.126398 0.214817 0.039 Uiso 1 1 calc R . . . .
C60 C 0.2061(2) 0.26970(16) 0.19981(10) 0.0172(6) Uani 1 1 d . . . . .
C40 C 0.3435(3) 0.04911(18) 0.17534(12) 0.0253(7) Uani 1 1 d . . . . .
H40 H 0.290941 0.036152 0.149904 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7628(3) 0.1684(2) 0.27269(12) 0.0256(7) Uani 1 1 d . . . . .
H4 H 0.741853 0.211078 0.257209 0.031 Uiso 1 1 calc R . . . .
C66 C 0.3431(3) 0.2861(2) 0.13507(11) 0.0258(7) Uani 1 1 d . . . . .
H66A H 0.387793 0.243881 0.137006 0.039 Uiso 1 1 calc GR . . . .
H66B H 0.377109 0.321775 0.156653 0.039 Uiso 1 1 calc GR . . . .
H66C H 0.336962 0.303416 0.101524 0.039 Uiso 1 1 calc GR . . . .
C47 C 0.6020(3) 0.32489(18) 0.22153(11) 0.0233(7) Uani 1 1 d . . . . .
H47 H 0.576418 0.352588 0.246791 0.028 Uiso 1 1 calc R . . . .
C13 C 0.6777(3) 0.42808(19) 0.33425(13) 0.0268(7) Uani 1 1 d . . . . .
H13 H 0.630082 0.466476 0.337150 0.032 Uiso 1 1 calc R . . . .
C38 C 0.4866(3) 0.01785(18) 0.23473(12) 0.0256(7) Uani 1 1 d . . . . .
H38 H 0.532690 -0.016456 0.250261 0.031 Uiso 1 1 calc R . . . .
C39 C 0.4093(3) -0.00117(18) 0.19800(13) 0.0258(7) Uani 1 1 d . . . . .
H39 H 0.401588 -0.048549 0.188459 0.031 Uiso 1 1 calc R . . . .
C46 C 0.6878(3) 0.3486(2) 0.19582(13) 0.0297(8) Uani 1 1 d . . . . .
H46 H 0.721017 0.392140 0.204061 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7725(3) 0.09399(19) 0.34255(13) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.759426 0.085612 0.375540 0.032 Uiso 1 1 calc R . . . .
C45 C 0.7247(3) 0.3097(2) 0.15867(13) 0.0330(8) Uani 1 1 d . . . . .
H45 H 0.782721 0.326395 0.141126 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4916(3) -0.06957(19) 0.36155(12) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.490153 -0.116990 0.351728 0.034 Uiso 1 1 calc R . . . .
O1 O 0.1505(3) 0.5366(2) 0.50550(13) 0.0615(10) Uani 1 1 d . . . . .
C57 C 0.1000(3) 0.0387(2) 0.33005(14) 0.0349(9) Uani 1 1 d . . . . .
H57 H 0.066793 -0.005435 0.333625 0.042 Uiso 1 1 calc R . . . .
C35 C 0.9930(3) 0.0605(2) 0.55855(13) 0.0312(8) Uani 1 1 d . . . . .
H35A H 1.013359 0.015362 0.545475 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.965783 0.053916 0.590677 0.047 Uiso 1 1 calc GR . . . .
H35C H 1.056862 0.091083 0.561485 0.047 Uiso 1 1 calc GR . . . .
C56 C 0.1295(3) 0.0599(2) 0.28481(13) 0.0350(9) Uani 1 1 d . . . . .
H56 H 0.114804 0.030679 0.257277 0.042 Uiso 1 1 calc R . . . .
C63 C 0.0446(3) 0.2424(2) 0.12199(12) 0.0329(8) Uani 1 1 d . . . . .
C6 C 0.8468(3) 0.0559(2) 0.26935(15) 0.0372(9) Uani 1 1 d . . . . .
H6 H 0.883173 0.021536 0.251876 0.045 Uiso 1 1 calc R . . . .
C7 C 0.8242(3) 0.0438(2) 0.31667(16) 0.0370(9) Uani 1 1 d . . . . .
H7 H 0.844218 0.000640 0.331712 0.044 Uiso 1 1 calc R . . . .
B1 B 0.6488(3) 0.19828(19) 0.42618(12) 0.0164(6) Uani 1 1 d . . . . .
C17 C 0.5776(3) -0.04428(19) 0.39183(12) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.634733 -0.074777 0.403174 0.031 Uiso 1 1 calc R . . . .
B2 B 0.3001(3) 0.2787(2) 0.24393(12) 0.0201(7) Uani 1 1 d . . . . .
C71 C 0.0928(4) 0.6009(3) 0.49653(19) 0.0564(13) Uani 1 1 d . . . . .
H71A H 0.124789 0.637273 0.518729 0.068 Uiso 1 1 calc R . . . .
H71B H 0.015763 0.594676 0.503333 0.068 Uiso 1 1 calc R . . . .
C68 C -0.0413(4) 0.2291(4) 0.08145(15) 0.071(2) Uani 1 1 d . . . . .
H68A H -0.091024 0.192946 0.091344 0.106 Uiso 1 1 calc GR . . . .
H68B H -0.006860 0.213716 0.052455 0.106 Uiso 1 1 calc GR . . . .
H68C H -0.082107 0.272122 0.074048 0.106 Uiso 1 1 calc GR . . . .
C70 C 0.1469(6) 0.5147(3) 0.55457(19) 0.0752(18) Uani 1 1 d . . . . .
H70A H 0.070355 0.507089 0.561714 0.090 Uiso 1 1 calc R . . . .
H70B H 0.177865 0.551539 0.576660 0.090 Uiso 1 1 calc R . . . .
C69 C 0.2100(7) 0.4490(4) 0.5632(2) 0.098(3) Uani 1 1 d . . . . .
H69A H 0.167154 0.409605 0.549564 0.147 Uiso 1 1 calc GR . . . .
H69B H 0.225752 0.442011 0.598288 0.147 Uiso 1 1 calc GR . . . .
H69C H 0.278377 0.452059 0.547515 0.147 Uiso 1 1 calc GR . . . .
C72 C 0.0983(8) 0.6239(4) 0.4453(2) 0.101(3) Uani 1 1 d . . . . .
H72A H 0.072766 0.586219 0.423285 0.152 Uiso 1 1 calc GR . . . .
H72B H 0.173682 0.635531 0.439677 0.152 Uiso 1 1 calc GR . . . .
H72C H 0.052161 0.664944 0.439175 0.152 Uiso 1 1 calc GR . . . .
C1 C 0.6275(9) 0.2763(5) 0.4498(3) 0.022(2) Uani 0.4374 1 d . . P A 1
H1A H 0.608603 0.271036 0.483452 0.033 Uiso 0.4374 1 calc GR . P A 1
H1B H 0.567612 0.299481 0.430602 0.033 Uiso 0.4374 1 calc GR . P A 1
H1C H 0.693646 0.304498 0.449191 0.033 Uiso 0.4374 1 calc GR . P A 1
I2 I 0.34035(4) 0.38915(3) 0.25369(2) 0.01955(13) Uani 0.5534(14) 1 d . . P B 1
C2 C 0.3326(9) 0.3677(6) 0.2528(4) 0.019(3) Uani 0.4466(14) 1 d . U P B 2
H2A H 0.394626 0.372043 0.277177 0.029 Uiso 0.4466(14) 1 calc GR . P B 2
H2B H 0.269765 0.392239 0.264245 0.029 Uiso 0.4466(14) 1 calc GR . P B 2
H2C H 0.351521 0.388121 0.222044 0.029 Uiso 0.4466(14) 1 calc GR . P B 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
Pt1 P1 2.3311(7) . ?
Pt1 P2 2.3256(7) . ?
Pt1 P3 2.3329(7) . ?
Pt1 P4 2.3391(7) . ?
I1 B1 2.268(4) . ?
P1 C9 1.830(3) . ?
P1 C3 1.815(3) . ?
P1 B1 2.064(3) . ?
P2 C15 1.833(3) . ?
P2 C21 1.825(3) . ?
P2 B1 2.030(3) . ?
P3 C42 1.833(3) . ?
P3 C36 1.835(3) . ?
P3 B2 2.034(4) . ?
P4 C48 1.829(3) . ?
P4 C54 1.810(3) . ?
P4 B2 2.065(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.395(4) . ?
C49 C50 1.387(5) . ?
C48 C53 1.398(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(5) . ?
C24 C25 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C22 C23 1.396(4) . ?
C61 C62 1.391(4) . ?
C61 C67 1.503(4) . ?
C61 C60 1.412(4) . ?
C54 C59 1.399(4) . ?
C54 C55 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.398(5) . ?
C26 C25 1.389(4) . ?
C15 C16 1.395(4) . ?
C15 C20 1.399(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C30 1.385(4) . ?
C28 C29 1.397(4) . ?
C28 C27 1.418(4) . ?
C28 C34 1.506(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(5) . ?
C9 C10 1.392(4) . ?
C9 C14 1.394(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.377(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.387(5) . ?
C42 C43 1.395(4) . ?
C42 C47 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.382(5) . ?
C3 C4 1.397(4) . ?
C3 C8 1.388(5) . ?
C32 C27 1.412(4) . ?
C32 C33 1.504(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.389(5) . ?
C36 C37 1.388(4) . ?
C36 C41 1.398(4) . ?
C27 B1 1.625(4) . ?
C65 C64 1.391(4) . ?
C65 C60 1.420(4) . ?
C65 C66 1.505(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C23 H23 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.393(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.380(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(5) . ?
C51 H51 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.390(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 H25 0.9500 . ?
C30 C35 1.502(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(5) . ?
C12 C13 1.387(5) . ?
C11 H11 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.392(5) . ?
C5 C6 1.374(6) . ?
C60 B2 1.622(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.379(5) . ?
C4 H4 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.396(5) . ?
C13 H13 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(5) . ?
C45 H45 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(5) . ?
O1 C71 1.437(6) . ?
O1 C70 1.420(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C56 H56 0.9500 . ?
C63 C68 1.500(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
B1 C1 1.664(11) . ?
C17 H17 0.9500 . ?
B2 I2 2.191(4) . ?
B2 C2 1.769(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.486(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.493(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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 P3 108.82(3) . . ?
P1 Pt1 P4 166.49(3) . . ?
P2 Pt1 P1 73.51(3) . . ?
P2 Pt1 P3 159.92(3) . . ?
P2 Pt1 P4 108.99(3) . . ?
P3 Pt1 P4 73.62(3) . . ?
C9 P1 Pt1 108.16(10) . . ?
C9 P1 B1 114.17(14) . . ?
C3 P1 Pt1 115.29(10) . . ?
C3 P1 C9 106.00(15) . . ?
C3 P1 B1 116.19(15) . . ?
B1 P1 Pt1 96.93(9) . . ?
C15 P2 Pt1 101.74(9) . . ?
C15 P2 B1 112.02(14) . . ?
C21 P2 Pt1 120.12(10) . . ?
C21 P2 C15 103.35(14) . . ?
C21 P2 B1 120.35(13) . . ?
B1 P2 Pt1 98.07(10) . . ?
C42 P3 Pt1 121.55(9) . . ?
C42 P3 C36 102.81(14) . . ?
C42 P3 B2 120.04(14) . . ?
C36 P3 Pt1 101.65(10) . . ?
C36 P3 B2 111.55(14) . . ?
B2 P3 Pt1 98.04(10) . . ?
C48 P4 Pt1 111.45(10) . . ?
C48 P4 B2 114.31(15) . . ?
C54 P4 Pt1 112.02(10) . . ?
C54 P4 C48 105.70(14) . . ?
C54 P4 B2 116.44(14) . . ?
B2 P4 Pt1 96.96(10) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121.0(3) . . ?
C49 C48 P4 118.5(2) . . ?
C49 C48 C53 118.1(3) . . ?
C53 C48 P4 123.3(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C62 C61 C67 115.6(3) . . ?
C62 C61 C60 121.3(3) . . ?
C60 C61 C67 122.9(3) . . ?
C59 C54 P4 121.5(2) . . ?
C55 C54 P4 119.1(2) . . ?
C55 C54 C59 119.0(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C16 C15 P2 122.1(2) . . ?
C16 C15 C20 118.7(3) . . ?
C20 C15 P2 119.1(2) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.5(3) . . ?
C22 C21 P2 122.3(2) . . ?
C22 C21 C26 119.1(3) . . ?
C26 C21 P2 118.6(2) . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 C34 116.2(3) . . ?
C27 C28 C34 122.5(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C10 C9 P1 123.1(3) . . ?
C10 C9 C14 118.2(3) . . ?
C14 C9 P1 118.7(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C54 C59 H59 119.9 . . ?
C58 C59 C54 120.3(3) . . ?
C58 C59 H59 119.9 . . ?
C43 C42 P3 121.4(2) . . ?
C47 C42 P3 119.6(2) . . ?
C47 C42 C43 119.0(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.1(3) . . ?
C57 C58 H58 120.0 . . ?
C4 C3 P1 121.3(3) . . ?
C8 C3 P1 120.0(2) . . ?
C8 C3 C4 118.6(3) . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 C33 116.0(3) . . ?
C27 C32 C33 123.1(3) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 120.9(3) . . ?
C52 C53 H53 119.5 . . ?
C37 C36 P3 119.4(2) . . ?
C37 C36 C41 118.7(3) . . ?
C41 C36 P3 121.9(2) . . ?
C28 C27 B1 122.2(3) . . ?
C32 C27 C28 116.1(3) . . ?
C32 C27 B1 121.4(3) . . ?
C64 C65 C60 120.7(3) . . ?
C64 C65 C66 116.3(3) . . ?
C60 C65 C66 123.0(3) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 H62 119.0 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.1(3) . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C31 C30 C35 120.9(3) . . ?
C29 C30 C31 117.1(3) . . ?
C29 C30 C35 121.9(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C65 C64 H64 118.8 . . ?
C63 C64 C65 122.4(3) . . ?
C63 C64 H64 118.8 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C61 C60 C65 115.9(3) . . ?
C61 C60 B2 122.8(3) . . ?
C65 C60 B2 121.3(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C42 C47 H47 119.9 . . ?
C42 C47 C46 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C70 O1 C71 111.5(4) . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 119.9(4) . . ?
C56 C57 H57 120.0 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C55 C56 C57 120.3(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C62 C63 C68 120.7(3) . . ?
C64 C63 C62 117.2(3) . . ?
C64 C63 C68 121.9(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
P1 B1 I1 105.04(15) . . ?
P2 B1 I1 105.47(15) . . ?
P2 B1 P1 85.78(13) . . ?
C27 B1 I1 106.59(19) . . ?
C27 B1 P1 124.7(2) . . ?
C27 B1 P2 126.2(2) . . ?
C27 B1 C1 108.5(4) . . ?
C1 B1 P1 104.1(4) . . ?
C1 B1 P2 103.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
P3 B2 P4 86.16(14) . . ?
P3 B2 I2 105.22(15) . . ?
P4 B2 I2 104.43(15) . . ?
C60 B2 P3 123.6(2) . . ?
C60 B2 P4 124.3(2) . . ?
C60 B2 I2 109.7(2) . . ?
C60 B2 C2 110.3(4) . . ?
C2 B2 P3 105.2(4) . . ?
C2 B2 P4 103.5(4) . . ?
O1 C71 H71A 109.4 . . ?
O1 C71 H71B 109.4 . . ?
O1 C71 C72 111.1(5) . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 C70 H70A 109.6 . . ?
O1 C70 H70B 109.6 . . ?
O1 C70 C69 110.4(5) . . ?
H70A C70 H70B 108.1 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
B2 C2 H2A 109.5 . . ?
B2 C2 H2B 109.5 . . ?
B2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 266.6 27.8 ?
2 0.056 0.269 0.553 16.3 0.0 ?
3 0.076 0.429 0.644 10.1 0.0 ?
4 -0.076 0.571 0.356 10.1 0.0 ?
5 -0.056 0.731 0.447 16.3 0.0 ?
6 0.500 0.500 0.500 266.6 27.8 ?
7 0.444 0.769 0.947 16.3 0.0 ?
8 0.424 0.929 0.856 10.1 0.0 ?
9 0.556 0.231 0.053 16.3 0.0 ?
10 0.576 0.071 0.144 10.1 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
