#------------------------------------------------------------------------------
#$Date: 2022-08-05 00:51:48 +0300 (Fri, 05 Aug 2022) $
#$Revision: 277068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130473
loop_
_publ_author_name
'Prat, Jacob R.'
'Cammarota, Ryan C.'
'Graziano, Brendan J.'
'Moore, James T.'
'Lu, Connie C.'
_publ_section_title
;
 Toggling the Z-type interaction off-on in nickel-boron dihydrogen and
 anionic hydride complexes.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8798
_journal_page_last               8801
_journal_paper_doi               10.1039/d2cc03219h
_journal_volume                  58
_journal_year                    2022
_chemical_formula_sum            'C64 H105 B K N6 Ni O6 P3'
_chemical_formula_weight         1256.06
_chemical_name_common            KCryptHNiBL
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.891(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9341(14)
_cell_length_b                   22.9728(19)
_cell_length_c                   18.7504(13)
_cell_measurement_reflns_used    16747
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      4.4
_cell_volume                     6719.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle Rev. 836 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'I\uS 3.0 Microfocus Tube'
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  3.2
_exptl_absorpt_correction_T_min  1.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.74
_exptl_transmission_factor_min   0.68
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         16747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0450
_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)+(0.0393P)²+5.1639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11520
_reflns_number_total             16747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03219h2.cif
_cod_data_source_block           mo_21029_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130473
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.64
_shelx_estimated_absorpt_t_max   1.67
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'
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
C58A C -0.1116(4) 0.5137(3) 0.8476(4) 0.0570(16) Uani 0.570(3) 1 d . . P A 1
H58A H -0.158643 0.489217 0.842677 0.068 Uiso 0.570(3) 1 calc R U P A 1
C59A C -0.0453(5) 0.4925(3) 0.8282(4) 0.070(2) Uani 0.570(3) 1 d . . P A 1
H59A H -0.047679 0.453845 0.809573 0.084 Uiso 0.570(3) 1 calc R U P A 1
C60A C 0.0235(4) 0.5275(3) 0.8359(4) 0.0555(17) Uani 0.570(3) 1 d . . P A 1
H60A H 0.072434 0.512273 0.829410 0.067 Uiso 0.570(3) 1 calc R U P A 1
C61A C 0.0195(4) 0.5818(3) 0.8522(4) 0.065(2) Uani 0.570(3) 1 d . . P A 1
H61A H 0.060545 0.607999 0.847313 0.078 Uiso 0.570(3) 1 calc R U P A 1
C62A C -0.0424(4) 0.6034(3) 0.8765(3) 0.0446(14) Uani 0.570(3) 1 d . . P A 1
H62A H -0.038103 0.642192 0.895262 0.054 Uiso 0.570(3) 1 calc R U P A 1
C63A C -0.1089(4) 0.5696(3) 0.8738(4) 0.0390(14) Uani 0.570(3) 1 d . . P A 1
C64A C -0.175(2) 0.5917(17) 0.907(2) 0.061(4) Uani 0.570(3) 1 d . . P A 1
H64A H -0.232237 0.578803 0.873161 0.091 Uiso 0.570(3) 1 calc R U P A 1
H64B H -0.173054 0.634365 0.908980 0.091 Uiso 0.570(3) 1 calc R U P A 1
H64C H -0.159825 0.576028 0.958958 0.091 Uiso 0.570(3) 1 calc R U P A 1
C58B C -0.0622(9) 0.5708(5) 0.8552(6) 0.072(3) Uani 0.430(3) 1 d . . P A -2
H58B H -0.039658 0.576710 0.816628 0.087 Uiso 0.430(3) 1 calc R U P A -2
C59B C -0.1238(6) 0.6031(5) 0.8590(5) 0.057(2) Uani 0.430(3) 1 d . . P A -2
H59B H -0.137621 0.636290 0.826160 0.068 Uiso 0.430(3) 1 calc R U P A -2
C60B C -0.167(3) 0.597(2) 0.899(3) 0.061(4) Uani 0.430(3) 1 d . . P A -2
H60B H -0.216355 0.620218 0.891439 0.073 Uiso 0.430(3) 1 calc R U P A -2
C61B C -0.1350(5) 0.5494(3) 0.9613(4) 0.0473(19) Uani 0.430(3) 1 d . . P A -2
H61B H -0.160659 0.543037 0.997593 0.057 Uiso 0.430(3) 1 calc R U P A -2
C62B C -0.0645(5) 0.5154(3) 0.9615(4) 0.051(2) Uani 0.430(3) 1 d . . P A -2
H62B H -0.044041 0.485013 0.998505 0.061 Uiso 0.430(3) 1 calc R U P A -2
C63B C -0.0284(6) 0.5234(4) 0.9159(7) 0.074(3) Uani 0.430(3) 1 d . . P A -2
C64B C 0.0405(9) 0.4943(6) 0.9114(10) 0.126(5) Uani 0.430(3) 1 d . . P A -2
H64D H 0.020298 0.459337 0.879456 0.151 Uiso 0.430(3) 1 calc R U P A -2
H64E H 0.079865 0.482940 0.963565 0.151 Uiso 0.430(3) 1 calc R U P A -2
H64F H 0.070350 0.519711 0.888165 0.8(5) Uiso 0.430(3) 1 calc R . P A -2
Ni1 Ni 0.21973(2) 0.44937(2) 0.75822(2) 0.01965(7) Uani 1 1 d . . . . .
H1 H 0.1579(17) 0.4499(12) 0.7998(15) 0.039(8) Uiso 1 1 d . . . . .
B1 B 0.31092(16) 0.44629(11) 0.69839(14) 0.0180(5) Uani 1 1 d . . . . .
K1 K 0.29014(3) 0.27802(2) 0.30685(3) 0.02213(11) Uani 1 1 d . . . . .
P1 P 0.13265(4) 0.41764(3) 0.64905(3) 0.02059(12) Uani 1 1 d . . . . .
N1 N 0.25811(12) 0.46215(8) 0.61110(10) 0.0195(4) Uani 1 1 d . . . . .
O1 O 0.15462(11) 0.22296(8) 0.19016(9) 0.0344(4) Uani 1 1 d . . . . .
P2 P 0.31225(4) 0.39015(3) 0.83527(3) 0.02046(12) Uani 1 1 d . . . . .
N2 N 0.34846(12) 0.38237(8) 0.70867(10) 0.0185(4) Uani 1 1 d . . . . .
O2 O 0.29158(12) 0.26612(8) 0.15351(10) 0.0346(4) Uani 1 1 d . . . . .
N3 N 0.38265(12) 0.49287(8) 0.73920(10) 0.0199(4) Uani 1 1 d . . . . .
P3 P 0.25257(4) 0.54024(3) 0.76667(3) 0.02208(13) Uani 1 1 d . . . . .
O3 O 0.29628(11) 0.18877(7) 0.41032(10) 0.0302(4) Uani 1 1 d . . . . .
N4 N 0.42679(12) 0.44233(8) 0.62480(10) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.29105(14) 0.49532(9) 0.56755(12) 0.0188(4) Uani 1 1 d . . . . .
C2 C 0.24251(15) 0.53516(10) 0.51004(13) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.182584 0.538190 0.497205 0.029 Uiso 1 1 calc R U . . .
C3 C 0.28027(16) 0.57001(11) 0.47179(14) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.245978 0.596828 0.433795 0.034 Uiso 1 1 calc R U . . .
C4 C 0.36733(16) 0.56635(11) 0.48809(14) 0.0293(5) Uani 1 1 d . . . . .
H4 H 0.393447 0.591753 0.463713 0.035 Uiso 1 1 calc R U . . .
C5 C 0.41540(16) 0.52485(11) 0.54070(13) 0.0249(5) Uani 1 1 d . . . . .
H5 H 0.474591 0.520741 0.550722 0.030 Uiso 1 1 calc R U . . .
C6 C 0.37849(15) 0.48917(10) 0.57901(12) 0.0204(5) Uani 1 1 d . . . . .
C7 C 0.16618(14) 0.45214(11) 0.57666(13) 0.0241(5) Uani 1 1 d . . . . .
H7A H 0.151728 0.426517 0.530870 0.029 Uiso 1 1 calc R U . . .
H7B H 0.135671 0.489566 0.559593 0.029 Uiso 1 1 calc R U . . .
O4 O 0.43766(11) 0.20306(8) 0.37362(10) 0.0375(4) Uani 1 1 d . . . . .
N5 N 0.13454(13) 0.25042(9) 0.33446(12) 0.0269(4) Uani 1 1 d . . . . .
O5 O 0.19646(11) 0.36941(7) 0.33952(9) 0.0265(4) Uani 1 1 d . . . . .
N6 N 0.45209(14) 0.30251(10) 0.28140(13) 0.0353(5) Uani 1 1 d . . . . .
C40 C 0.08007(16) 0.21053(12) 0.27418(14) 0.0329(6) Uani 1 1 d . . . . .
H40A H 0.022170 0.209753 0.275429 0.039 Uiso 1 1 calc R U . . .
H40B H 0.104165 0.170753 0.285853 0.039 Uiso 1 1 calc R U . . .
C41 C 0.07225(17) 0.22720(12) 0.19420(15) 0.0366(6) Uani 1 1 d . . . . .
H41A H 0.031289 0.200904 0.155547 0.044 Uiso 1 1 calc R U . . .
H41B H 0.050414 0.267526 0.182498 0.044 Uiso 1 1 calc R U . . .
O6 O 0.36046(11) 0.38990(7) 0.34282(9) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.11456(16) 0.29634(11) 0.67380(15) 0.0311(6) Uani 1 1 d . . . . .
H9A H 0.053256 0.290795 0.661447 0.047 Uiso 1 1 calc R U . . .
H9B H 0.142385 0.311377 0.726662 0.047 Uiso 1 1 calc R U . . .
H9C H 0.140490 0.259003 0.669743 0.047 Uiso 1 1 calc R U . . .
C8 C 0.12636(15) 0.33993(10) 0.61675(13) 0.0252(5) Uani 1 1 d . . . . .
H8 H 0.183744 0.330958 0.615845 0.030 Uiso 1 1 calc R U . . .
C10 C 0.06136(17) 0.32697(12) 0.53502(14) 0.0327(6) Uani 1 1 d . . . . .
H10A H 0.068622 0.355016 0.498646 0.049 Uiso 1 1 calc R U . . .
H10B H 0.003166 0.330133 0.533868 0.049 Uiso 1 1 calc R U . . .
H10C H 0.070623 0.287464 0.520129 0.049 Uiso 1 1 calc R U . . .
C11 C 0.01662(15) 0.43813(11) 0.61179(14) 0.0261(5) Uani 1 1 d . . . . .
H11 H -0.010443 0.428545 0.555383 0.031 Uiso 1 1 calc R U . . .
C13 C 0.00534(17) 0.50292(11) 0.62222(16) 0.0336(6) Uani 1 1 d . . . . .
H13A H 0.030601 0.525299 0.591879 0.050 Uiso 1 1 calc R U . . .
H13B H 0.034032 0.513142 0.677075 0.050 Uiso 1 1 calc R U . . .
H13C H -0.055877 0.511999 0.604420 0.050 Uiso 1 1 calc R U . . .
C12 C -0.02912(16) 0.40395(12) 0.65433(17) 0.0361(6) Uani 1 1 d . . . . .
H12A H -0.085421 0.421374 0.643595 0.054 Uiso 1 1 calc R U . . .
H12B H 0.005181 0.405114 0.710141 0.054 Uiso 1 1 calc R U . . .
H12C H -0.036465 0.363445 0.636539 0.054 Uiso 1 1 calc R U . . .
C14 C 0.36287(14) 0.35335(10) 0.65038(12) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.35754(14) 0.26821(10) 0.57076(13) 0.0247(5) Uani 1 1 d . . . . .
H16 H 0.346301 0.227852 0.560939 0.030 Uiso 1 1 calc R U . . .
C15 C 0.34757(14) 0.29367(10) 0.63422(13) 0.0220(5) Uani 1 1 d . . . . .
H15 H 0.330097 0.270243 0.667211 0.026 Uiso 1 1 calc R U . . .
C18 C 0.40472(14) 0.35928(10) 0.53983(12) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.424739 0.381879 0.507841 0.027 Uiso 1 1 calc R U . . .
C17 C 0.38367(15) 0.30105(11) 0.52174(12) 0.0246(5) Uani 1 1 d . . . . .
H17 H 0.387112 0.284150 0.476799 0.030 Uiso 1 1 calc R U . . .
C19 C 0.39697(14) 0.38482(10) 0.60374(12) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.33816(15) 0.34475(10) 0.76706(12) 0.0213(5) Uani 1 1 d . . . . .
H20A H 0.391822 0.322914 0.794810 0.026 Uiso 1 1 calc R U . . .
H20B H 0.291543 0.316362 0.742089 0.026 Uiso 1 1 calc R U . . .
C21 C 0.42082(15) 0.41483(11) 0.90485(13) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.429636 0.453673 0.885011 0.030 Uiso 1 1 calc R U . . .
C22 C 0.42612(17) 0.42658(12) 0.98691(14) 0.0337(6) Uani 1 1 d . . . . .
H22A H 0.376374 0.449596 0.984373 0.051 Uiso 1 1 calc R U . . .
H22B H 0.478800 0.448150 1.015990 0.051 Uiso 1 1 calc R U . . .
H22C H 0.426576 0.389502 1.012921 0.051 Uiso 1 1 calc R U . . .
C23 C 0.49778(16) 0.37828(12) 0.90839(15) 0.0327(6) Uani 1 1 d . . . . .
H23A H 0.498935 0.375831 0.856625 0.049 Uiso 1 1 calc R U . . .
H23B H 0.492945 0.339051 0.926833 0.049 Uiso 1 1 calc R U . . .
H23C H 0.550762 0.396536 0.943981 0.049 Uiso 1 1 calc R U . . .
C24 C 0.27879(16) 0.33132(11) 0.88682(14) 0.0290(5) Uani 1 1 d . . . . .
H24 H 0.230163 0.311220 0.845219 0.035 Uiso 1 1 calc R U . . .
C25 C 0.23971(18) 0.35554(13) 0.94197(15) 0.0384(7) Uani 1 1 d . . . . .
H25A H 0.197630 0.385722 0.915405 0.058 Uiso 1 1 calc R U . . .
H25B H 0.285140 0.372363 0.987565 0.058 Uiso 1 1 calc R U . . .
H25C H 0.211378 0.324033 0.958197 0.058 Uiso 1 1 calc R U . . .
C26 C 0.34351(19) 0.28316(12) 0.92480(16) 0.0384(7) Uani 1 1 d . . . . .
H26A H 0.364657 0.267144 0.887094 0.058 Uiso 1 1 calc R U . . .
H26B H 0.315822 0.252231 0.942738 0.058 Uiso 1 1 calc R U . . .
H26C H 0.391655 0.299143 0.968986 0.058 Uiso 1 1 calc R U . . .
C27 C 0.46807(14) 0.48361(9) 0.75441(12) 0.0196(4) Uani 1 1 d . . . . .
C28 C 0.53630(15) 0.50275(10) 0.82186(13) 0.0250(5) Uani 1 1 d . . . . .
H28 H 0.524358 0.526659 0.857792 0.030 Uiso 1 1 calc R U . . .
C29 C 0.62037(16) 0.48740(11) 0.83674(14) 0.0282(5) Uani 1 1 d . . . . .
H29 H 0.664828 0.499998 0.883355 0.034 Uiso 1 1 calc R U . . .
C30 C 0.64056(15) 0.45407(11) 0.78490(14) 0.0281(5) Uani 1 1 d . . . . .
H30 H 0.698023 0.442371 0.796387 0.034 Uiso 1 1 calc R U . . .
C31 C 0.57511(15) 0.43794(10) 0.71547(13) 0.0239(5) Uani 1 1 d . . . . .
H31 H 0.588506 0.416186 0.678556 0.029 Uiso 1 1 calc R U . . .
C32 C 0.49069(14) 0.45315(10) 0.69940(12) 0.0197(4) Uani 1 1 d . . . . .
C33A C 0.36655(17) 0.53960(11) 0.78463(17) 0.0216(7) Uani 0.856(5) 1 d . . P B 1
H33A H 0.383376 0.577482 0.769632 0.026 Uiso 0.856(5) 1 calc R U P B 1
H33B H 0.400917 0.533213 0.840398 0.026 Uiso 0.856(5) 1 calc R U P B 1
C33B C 0.3428(11) 0.5505(7) 0.7377(11) 0.0216(7) Uani 0.144(5) 1 d . . P B 2
H33C H 0.322667 0.567276 0.685016 0.026 Uiso 0.144(5) 1 calc R U P B 2
H33D H 0.385131 0.577487 0.773907 0.026 Uiso 0.144(5) 1 calc R U P B 2
C34 C 0.20456(18) 0.59094(12) 0.68059(17) 0.0389(6) Uani 1 1 d . . . . .
H34 H 0.177326 0.564927 0.634758 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1322(2) 0.62804(13) 0.6845(2) 0.0514(8) Uani 1 1 d . . . . .
H35A H 0.096413 0.641902 0.632445 0.077 Uiso 1 1 calc R U . . .
H35B H 0.156222 0.661457 0.718527 0.077 Uiso 1 1 calc R U . . .
H35C H 0.097294 0.604731 0.704934 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2681(2) 0.62889(13) 0.66103(17) 0.0438(7) Uani 1 1 d . . . . .
H36A H 0.311656 0.604047 0.654241 0.066 Uiso 1 1 calc R U . . .
H36B H 0.295780 0.656456 0.703316 0.066 Uiso 1 1 calc R U . . .
H36C H 0.237246 0.650400 0.613056 0.066 Uiso 1 1 calc R U . . .
C38A C 0.2761(4) 0.5472(3) 0.9220(4) 0.0348(11) Uani 0.851(5) 1 d . . P B 1
H38A H 0.243494 0.510811 0.909565 0.052 Uiso 0.851(5) 1 calc R U P B 1
H38B H 0.263470 0.568365 0.961704 0.052 Uiso 0.851(5) 1 calc R U P B 1
H38C H 0.337586 0.538542 0.941407 0.052 Uiso 0.851(5) 1 calc R U P B 1
C37A C 0.2507(2) 0.58515(12) 0.84828(17) 0.0280(7) Uani 0.851(5) 1 d . . P B 1
H37A H 0.189852 0.597306 0.834512 0.034 Uiso 0.851(5) 1 calc R U P B 1
C39A C 0.3042(3) 0.64085(17) 0.8646(2) 0.0359(9) Uani 0.851(5) 1 d . . P B 1
H39D H 0.364929 0.630789 0.880829 0.054 Uiso 0.851(5) 1 calc R U P B 1
H39E H 0.295827 0.662826 0.905933 0.054 Uiso 0.851(5) 1 calc R U P B 1
H39F H 0.286118 0.664644 0.817585 0.054 Uiso 0.851(5) 1 calc R U P B 1
C38B C 0.260(3) 0.556(2) 0.925(3) 0.0348(11) Uani 0.149(5) 1 d . . P B 2
H38D H 0.207953 0.580037 0.907232 0.042 Uiso 0.149(5) 1 calc R U P B 2
H38E H 0.294887 0.565045 0.979190 0.042 Uiso 0.149(5) 1 calc R U P B 2
H38F H 0.243426 0.514677 0.920577 0.042 Uiso 0.149(5) 1 calc R U P B 2
C37B C 0.3104(12) 0.5679(7) 0.8757(10) 0.0280(7) Uani 0.149(5) 1 d . . P B 2
H37B H 0.363986 0.544303 0.898809 0.034 Uiso 0.149(5) 1 calc R U P B 2
C39B C 0.3401(16) 0.6329(11) 0.8864(17) 0.0359(9) Uani 0.149(5) 1 d . . P B 2
H39A H 0.289703 0.658366 0.867835 0.054 Uiso 0.149(5) 1 calc R U P B 2
H39B H 0.375500 0.640404 0.856689 0.054 Uiso 0.149(5) 1 calc R U P B 2
H39C H 0.373580 0.640590 0.941348 0.054 Uiso 0.149(5) 1 calc R U P B 2
C42 C 0.1492(2) 0.22959(14) 0.11307(15) 0.0432(7) Uani 1 1 d . . . . .
H42A H 0.128095 0.269059 0.093815 0.052 Uiso 1 1 calc R U . . .
H42B H 0.108545 0.200789 0.078881 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2358(2) 0.22065(13) 0.11198(16) 0.0467(8) Uani 1 1 d . . . . .
H43A H 0.259052 0.182664 0.135865 0.056 Uiso 1 1 calc R U . . .
H43B H 0.231525 0.220203 0.057818 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3744(2) 0.25959(14) 0.15200(17) 0.0450(7) Uani 1 1 d . . . . .
H44A H 0.370164 0.261025 0.097854 0.054 Uiso 1 1 calc R U . . .
H44B H 0.398760 0.221370 0.174172 0.054 Uiso 1 1 calc R U . . .
C45 C 0.43188(19) 0.30746(14) 0.19802(16) 0.0421(7) Uani 1 1 d . . . . .
H45A H 0.485906 0.306685 0.189320 0.051 Uiso 1 1 calc R U . . .
H45B H 0.403716 0.345397 0.179290 0.051 Uiso 1 1 calc R U . . .
C46 C 0.16393(16) 0.22326(12) 0.41128(14) 0.0321(6) Uani 1 1 d . . . . .
H46A H 0.113114 0.211060 0.421293 0.039 Uiso 1 1 calc R U . . .
H46B H 0.194963 0.252830 0.450615 0.039 Uiso 1 1 calc R U . . .
C47 C 0.22126(17) 0.17155(11) 0.42157(15) 0.0335(6) Uani 1 1 d . . . . .
H47A H 0.237279 0.155350 0.474272 0.040 Uiso 1 1 calc R U . . .
H47B H 0.190703 0.140956 0.383689 0.040 Uiso 1 1 calc R U . . .
C48 C 0.35387(19) 0.14199(12) 0.41843(18) 0.0423(7) Uani 1 1 d . . . . .
H48A H 0.335136 0.119083 0.369931 0.051 Uiso 1 1 calc R U . . .
H48B H 0.355059 0.115905 0.460864 0.051 Uiso 1 1 calc R U . . .
C49 C 0.44089(19) 0.16674(13) 0.43611(18) 0.0445(7) Uani 1 1 d . . . . .
H49A H 0.459480 0.189669 0.484580 0.053 Uiso 1 1 calc R U . . .
H49B H 0.482665 0.134893 0.443206 0.053 Uiso 1 1 calc R U . . .
C50 C 0.51699(18) 0.23267(15) 0.38972(18) 0.0471(8) Uani 1 1 d . . . . .
H50A H 0.565388 0.205193 0.412479 0.056 Uiso 1 1 calc R U . . .
H50B H 0.523824 0.264371 0.427422 0.056 Uiso 1 1 calc R U . . .
C51 C 0.51728(19) 0.25739(15) 0.31575(18) 0.0481(8) Uani 1 1 d . . . . .
H51A H 0.574526 0.274157 0.326000 0.058 Uiso 1 1 calc R U . . .
H51B H 0.507618 0.225418 0.277888 0.058 Uiso 1 1 calc R U . . .
C52 C 0.08657(16) 0.30356(12) 0.33441(17) 0.0370(6) Uani 1 1 d . . . . .
H52A H 0.044610 0.294666 0.357750 0.044 Uiso 1 1 calc R U . . .
H52B H 0.053935 0.315585 0.280120 0.044 Uiso 1 1 calc R U . . .
C53 C 0.14143(18) 0.35364(12) 0.37749(17) 0.0367(6) Uani 1 1 d . . . . .
H53A H 0.104876 0.387110 0.378114 0.044 Uiso 1 1 calc R U . . .
H53B H 0.175838 0.342191 0.431666 0.044 Uiso 1 1 calc R U . . .
C54 C 0.24276(16) 0.42101(10) 0.37307(14) 0.0287(5) Uani 1 1 d . . . . .
H54A H 0.276831 0.414725 0.428911 0.034 Uiso 1 1 calc R U . . .
H54B H 0.202268 0.453404 0.367639 0.034 Uiso 1 1 calc R U . . .
C55 C 0.30062(17) 0.43599(11) 0.33306(15) 0.0316(6) Uani 1 1 d . . . . .
H55A H 0.266413 0.442242 0.277234 0.038 Uiso 1 1 calc R U . . .
H55B H 0.331769 0.472479 0.354855 0.038 Uiso 1 1 calc R U . . .
C56 C 0.41529(18) 0.40422(12) 0.30377(17) 0.0374(6) Uani 1 1 d . . . . .
H56A H 0.442058 0.442693 0.321553 0.045 Uiso 1 1 calc R U . . .
H56B H 0.381299 0.406519 0.247329 0.045 Uiso 1 1 calc R U . . .
C57 C 0.48332(18) 0.35896(13) 0.32004(18) 0.0428(7) Uani 1 1 d . . . . .
H57A H 0.528219 0.373886 0.303286 0.051 Uiso 1 1 calc R U . . .
H57B H 0.510209 0.352458 0.376644 0.051 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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'
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'
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
C63A C58A C59A 120.1(6) . . ?
C63A C58A H58A 119.9 . . ?
C59A C58A H58A 119.9 . . ?
C60A C59A C58A 120.2(6) . . ?
C60A C59A H59A 119.9 . . ?
C58A C59A H59A 119.9 . . ?
C61A C60A C59A 117.9(6) . . ?
C61A C60A H60A 121.0 . . ?
C59A C60A H60A 121.0 . . ?
C60A C61A C62A 122.6(6) . . ?
C60A C61A H61A 118.7 . . ?
C62A C61A H61A 118.7 . . ?
C63A C62A C61A 120.4(7) . . ?
C63A C62A H62A 119.8 . . ?
C61A C62A H62A 119.8 . . ?
C62A C63A C58A 117.7(7) . . ?
C62A C63A C64A 120.7(14) . . ?
C58A C63A C64A 121.4(15) . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C59B C58B C63B 116.4(10) . . ?
C59B C58B H58B 121.8 . . ?
C63B C58B H58B 121.8 . . ?
C60B C59B C58B 130(3) . . ?
C60B C59B H59B 115.0 . . ?
C58B C59B H59B 115.0 . . ?
C59B C60B C61B 115(4) . . ?
C59B C60B H60B 122.6 . . ?
C61B C60B H60B 122.6 . . ?
C62B C61B C60B 116(2) . . ?
C62B C61B H61B 121.9 . . ?
C60B C61B H61B 121.9 . . ?
C63B C62B C61B 123.6(8) . . ?
C63B C62B H62B 118.2 . . ?
C61B C62B H62B 118.2 . . ?
C62B C63B C64B 128.7(12) . . ?
C62B C63B C58B 118.6(9) . . ?
C64B C63B C58B 112.7(11) . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
P1 Ni1 P3 117.72(3) . . ?
P1 Ni1 P2 118.64(3) . . ?
P3 Ni1 P2 117.66(3) . . ?
P1 Ni1 B1 82.08(7) . . ?
P3 Ni1 B1 81.86(7) . . ?
P2 Ni1 B1 81.51(7) . . ?
P1 Ni1 H1 97.9(10) . . ?
P3 Ni1 H1 99.4(10) . . ?
P2 Ni1 H1 97.3(10) . . ?
B1 Ni1 H1 178.5(10) . . ?
N1 B1 N3 111.53(17) . . ?
N1 B1 N2 112.39(17) . . ?
N3 B1 N2 111.96(18) . . ?
N1 B1 Ni1 106.90(14) . . ?
N3 B1 Ni1 106.70(13) . . ?
N2 B1 Ni1 106.95(13) . . ?
O1 K1 O3 90.52(5) . . ?
O1 K1 O6 138.52(5) . . ?
O3 K1 O6 127.42(5) . . ?
O1 K1 O5 98.43(5) . . ?
O3 K1 O5 105.40(5) . . ?
O6 K1 O5 59.37(5) . . ?
O1 K1 O4 112.31(6) . . ?
O3 K1 O4 57.97(5) . . ?
O6 K1 O4 103.15(5) . . ?
O5 K1 O4 144.03(5) . . ?
O1 K1 O2 59.99(5) . . ?
O3 K1 O2 127.36(5) . . ?
O6 K1 O2 99.12(5) . . ?
O5 K1 O2 120.34(5) . . ?
O4 K1 O2 91.96(5) . . ?
O1 K1 N5 61.31(5) . . ?
O3 K1 N5 60.96(5) . . ?
O6 K1 N5 118.72(5) . . ?
O5 K1 N5 60.52(5) . . ?
O4 K1 N5 118.53(6) . . ?
O2 K1 N5 120.50(6) . . ?
O1 K1 N6 118.90(6) . . ?
O3 K1 N6 117.14(6) . . ?
O6 K1 N6 62.56(6) . . ?
O5 K1 N6 121.03(6) . . ?
O4 K1 N6 59.54(6) . . ?
O2 K1 N6 60.07(6) . . ?
N5 K1 N6 178.06(6) . . ?
C7 P1 C11 101.34(11) . . ?
C7 P1 C8 99.60(11) . . ?
C11 P1 C8 101.50(11) . . ?
C7 P1 Ni1 105.30(8) . . ?
C11 P1 Ni1 120.39(8) . . ?
C8 P1 Ni1 124.52(8) . . ?
C1 N1 C7 115.68(18) . . ?
C1 N1 B1 123.05(18) . . ?
C7 N1 B1 120.21(17) . . ?
C42 O1 C41 111.7(2) . . ?
C42 O1 K1 117.26(15) . . ?
C41 O1 K1 116.79(14) . . ?
C20 P2 C24 98.75(11) . . ?
C20 P2 C21 102.77(11) . . ?
C24 P2 C21 105.66(11) . . ?
C20 P2 Ni1 101.58(7) . . ?
C24 P2 Ni1 121.01(9) . . ?
C21 P2 Ni1 122.35(8) . . ?
C14 N2 C20 114.70(18) . . ?
C14 N2 B1 122.56(17) . . ?
C20 N2 B1 118.84(16) . . ?
C43 O2 C44 111.3(2) . . ?
C43 O2 K1 110.64(15) . . ?
C44 O2 K1 114.76(15) . . ?
C27 N3 C33A 114.32(19) . . ?
C27 N3 C33B 125.2(6) . . ?
C27 N3 B1 123.00(18) . . ?
C33A N3 B1 119.93(18) . . ?
C33B N3 B1 109.8(7) . . ?
C33A P3 C37A 102.01(13) . . ?
C33B P3 C34 78.4(6) . . ?
C33A P3 C34 103.54(13) . . ?
C37A P3 C34 102.77(13) . . ?
C33B P3 C37B 97.4(8) . . ?
C34 P3 C37B 123.5(5) . . ?
C33B P3 Ni1 109.0(5) . . ?
C33A P3 Ni1 103.32(9) . . ?
C37A P3 Ni1 120.91(9) . . ?
C34 P3 Ni1 121.34(9) . . ?
C37B P3 Ni1 113.3(5) . . ?
C48 O3 C47 112.9(2) . . ?
C48 O3 K1 117.91(16) . . ?
C47 O3 K1 120.82(14) . . ?
C19 N4 C32 119.43(17) . . ?
C19 N4 C6 118.67(18) . . ?
C32 N4 C6 120.16(18) . . ?
N1 C1 C2 124.1(2) . . ?
N1 C1 C6 119.53(19) . . ?
C2 C1 C6 116.39(19) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 N4 119.4(2) . . ?
C1 C6 N4 119.26(19) . . ?
N1 C7 P1 108.95(15) . . ?
N1 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C49 O4 C50 111.9(2) . . ?
C49 O4 K1 117.17(15) . . ?
C50 O4 K1 113.03(16) . . ?
C52 N5 C46 109.3(2) . . ?
C52 N5 C40 109.7(2) . . ?
C46 N5 C40 111.20(19) . . ?
C52 N5 K1 110.73(14) . . ?
C46 N5 K1 106.20(14) . . ?
C40 N5 K1 109.63(14) . . ?
C53 O5 C54 110.24(18) . . ?
C53 O5 K1 116.73(14) . . ?
C54 O5 K1 116.92(13) . . ?
C51 N6 C45 110.2(2) . . ?
C51 N6 C57 109.8(2) . . ?
C45 N6 C57 110.1(2) . . ?
C51 N6 K1 111.96(17) . . ?
C45 N6 K1 109.47(16) . . ?
C57 N6 K1 105.08(14) . . ?
N5 C40 C41 113.2(2) . . ?
N5 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
N5 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O1 C41 C40 109.1(2) . . ?
O1 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
O1 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C56 O6 C55 109.53(19) . . ?
C56 O6 K1 112.86(14) . . ?
C55 O6 K1 115.81(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C8 C9 109.5(2) . . ?
C10 C8 P1 115.95(18) . . ?
C9 C8 P1 113.75(16) . . ?
C10 C8 H8 105.6 . . ?
C9 C8 H8 105.6 . . ?
P1 C8 H8 105.6 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 108.7(2) . . ?
C13 C11 P1 111.34(17) . . ?
C12 C11 P1 110.35(17) . . ?
C13 C11 H11 108.8 . . ?
C12 C11 H11 108.8 . . ?
P1 C11 H11 108.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C14 C15 124.5(2) . . ?
N2 C14 C19 118.79(19) . . ?
C15 C14 C19 116.67(19) . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C18 C19 N4 119.6(2) . . ?
C18 C19 C14 121.0(2) . . ?
N4 C19 C14 119.36(18) . . ?
N2 C20 P2 108.54(15) . . ?
N2 C20 H20A 110.0 . . ?
P2 C20 H20A 110.0 . . ?
N2 C20 H20B 110.0 . . ?
P2 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C22 C21 C23 109.7(2) . . ?
C22 C21 P2 114.19(16) . . ?
C23 C21 P2 116.81(17) . . ?
C22 C21 H21 105.0 . . ?
C23 C21 H21 105.0 . . ?
P2 C21 H21 105.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 111.6(2) . . ?
C26 C24 P2 117.25(18) . . ?
C25 C24 P2 112.51(18) . . ?
C26 C24 H24 104.7 . . ?
C25 C24 H24 104.7 . . ?
P2 C24 H24 104.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 124.4(2) . . ?
N3 C27 C32 119.00(19) . . ?
C28 C27 C32 116.6(2) . . ?
C29 C28 C27 121.3(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 118.7(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 N4 119.80(19) . . ?
C27 C32 N4 119.07(19) . . ?
N3 C33A P3 108.79(17) . . ?
N3 C33A H33A 109.9 . . ?
P3 C33A H33A 109.9 . . ?
N3 C33A H33B 109.9 . . ?
P3 C33A H33B 109.9 . . ?
H33A C33A H33B 108.3 . . ?
N3 C33B P3 107.9(9) . . ?
N3 C33B H33C 110.1 . . ?
P3 C33B H33C 110.1 . . ?
N3 C33B H33D 110.1 . . ?
P3 C33B H33D 110.1 . . ?
H33C C33B H33D 108.4 . . ?
C35 C34 C36 110.2(2) . . ?
C35 C34 P3 113.0(2) . . ?
C36 C34 P3 116.3(2) . . ?
C35 C34 H34 105.4 . . ?
C36 C34 H34 105.4 . . ?
P3 C34 H34 105.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C39A C37A C38A 110.8(4) . . ?
C39A C37A P3 115.6(2) . . ?
C38A C37A P3 109.6(2) . . ?
C39A C37A H37A 106.8 . . ?
C38A C37A H37A 106.8 . . ?
P3 C37A H37A 106.8 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C38B C37B C39B 109(2) . . ?
C38B C37B P3 113(2) . . ?
C39B C37B P3 116.2(14) . . ?
C38B C37B H37B 105.7 . . ?
C39B C37B H37B 105.7 . . ?
P3 C37B H37B 105.7 . . ?
C37B C39B H39A 109.5 . . ?
C37B C39B H39B 109.5 . . ?
H39A C39B H39B 109.5 . . ?
C37B C39B H39C 109.5 . . ?
H39A C39B H39C 109.5 . . ?
H39B C39B H39C 109.5 . . ?
O1 C42 C43 109.0(2) . . ?
O1 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
O1 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O2 C43 C42 109.9(2) . . ?
O2 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
O2 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
O2 C44 C45 109.6(2) . . ?
O2 C44 H44A 109.7 . . ?
C45 C44 H44A 109.8 . . ?
O2 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N6 C45 C44 112.7(2) . . ?
N6 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
N6 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
N5 C46 C47 114.8(2) . . ?
N5 C46 H46A 108.6 . . ?
C47 C46 H46A 108.6 . . ?
N5 C46 H46B 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
O3 C47 C46 109.4(2) . . ?
O3 C47 H47A 109.8 . . ?
C46 C47 H47A 109.8 . . ?
O3 C47 H47B 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
O3 C48 C49 108.3(2) . . ?
O3 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
O3 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
O4 C49 C48 108.8(2) . . ?
O4 C49 H49A 109.9 . . ?
C48 C49 H49A 109.9 . . ?
O4 C49 H49B 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O4 C50 C51 109.0(2) . . ?
O4 C50 H50A 109.9 . . ?
C51 C50 H50A 109.9 . . ?
O4 C50 H50B 109.9 . . ?
C51 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
N6 C51 C50 113.6(2) . . ?
N6 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
N6 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
N5 C52 C53 114.3(2) . . ?
N5 C52 H52A 108.7 . . ?
C53 C52 H52A 108.7 . . ?
N5 C52 H52B 108.7 . . ?
C53 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
O5 C53 C52 108.3(2) . . ?
O5 C53 H53A 110.0 . . ?
C52 C53 H53A 110.0 . . ?
O5 C53 H53B 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O5 C54 C55 109.09(19) . . ?
O5 C54 H54A 109.9 . . ?
C55 C54 H54A 109.9 . . ?
O5 C54 H54B 109.9 . . ?
C55 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
O6 C55 C54 109.7(2) . . ?
O6 C55 H55A 109.7 . . ?
C54 C55 H55A 109.7 . . ?
O6 C55 H55B 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
O6 C56 C57 109.8(2) . . ?
O6 C56 H56A 109.7 . . ?
C57 C56 H56A 109.7 . . ?
O6 C56 H56B 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
N6 C57 C56 114.2(2) . . ?
N6 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
N6 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
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
C58A C63A 1.369(8) . ?
C58A C59A 1.394(9) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.377(9) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.292(9) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.388(8) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.352(9) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.55(4) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C58B C59B 1.303(15) . ?
C58B C63B 1.517(15) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.24(5) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.54(6) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.425(11) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.244(12) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.375(14) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
Ni1 P1 2.1326(7) . ?
Ni1 P3 2.1502(7) . ?
Ni1 P2 2.1522(7) . ?
Ni1 B1 2.235(2) . ?
Ni1 H1 1.53(3) . ?
B1 N1 1.572(3) . ?
B1 N3 1.576(3) . ?
B1 N2 1.582(3) . ?
K1 O1 2.7832(17) . ?
K1 O3 2.7967(17) . ?
K1 O6 2.8026(17) . ?
K1 O5 2.8384(16) . ?
K1 O4 2.8880(18) . ?
K1 O2 2.8976(17) . ?
K1 N5 2.945(2) . ?
K1 N6 3.014(2) . ?
P1 C7 1.842(2) . ?
P1 C11 1.871(2) . ?
P1 C8 1.875(2) . ?
N1 C1 1.383(3) . ?
N1 C7 1.453(3) . ?
O1 C42 1.421(3) . ?
O1 C41 1.429(3) . ?
P2 C20 1.831(2) . ?
P2 C24 1.873(2) . ?
P2 C21 1.881(2) . ?
N2 C14 1.381(3) . ?
N2 C20 1.458(3) . ?
O2 C43 1.421(3) . ?
O2 C44 1.422(3) . ?
N3 C27 1.378(3) . ?
N3 C33A 1.460(3) . ?
N3 C33B 1.481(16) . ?
P3 C33B 1.825(16) . ?
P3 C33A 1.826(3) . ?
P3 C37A 1.856(3) . ?
P3 C34 1.898(3) . ?
P3 C37B 1.997(17) . ?
O3 C48 1.419(3) . ?
O3 C47 1.422(3) . ?
N4 C19 1.415(3) . ?
N4 C32 1.418(3) . ?
N4 C6 1.420(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O4 C49 1.422(3) . ?
O4 C50 1.429(3) . ?
N5 C52 1.466(3) . ?
N5 C46 1.468(3) . ?
N5 C40 1.469(3) . ?
O5 C53 1.422(3) . ?
O5 C54 1.425(3) . ?
N6 C51 1.468(4) . ?
N6 C45 1.469(3) . ?
N6 C57 1.479(4) . ?
C40 C41 1.503(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O6 C56 1.427(3) . ?
O6 C55 1.427(3) . ?
C9 C8 1.534(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C10 1.529(3) . ?
C8 H8 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(3) . ?
C11 C12 1.528(3) . ?
C11 H11 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.406(3) . ?
C14 C19 1.419(3) . ?
C16 C17 1.388(3) . ?
C16 C15 1.394(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C17 1.392(3) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.530(3) . ?
C21 C23 1.530(3) . ?
C21 H21 1.0000 . ?
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 C26 1.525(4) . ?
C24 C25 1.533(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.411(3) . ?
C27 C32 1.417(3) . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34 C35 1.517(4) . ?
C34 C36 1.535(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38A C37A 1.546(8) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37A C39A 1.528(5) . ?
C37A H37A 1.0000 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38B C37B 1.51(4) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C37B C39B 1.56(3) . ?
C37B H37B 1.0000 . ?
C39B H39A 0.9800 . ?
C39B H39B 0.9800 . ?
C39B H39C 0.9800 . ?
C42 C43 1.487(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.499(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.498(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.491(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.500(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.502(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.488(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.493(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C63A C58A C59A C60A 0.6(10) . . . . ?
C58A C59A C60A C61A -8.3(10) . . . . ?
C59A C60A C61A C62A 12.7(11) . . . . ?
C60A C61A C62A C63A -9.4(11) . . . . ?
C61A C62A C63A C58A 1.1(10) . . . . ?
C61A C62A C63A C64A 175.3(18) . . . . ?
C59A C58A C63A C62A 2.8(10) . . . . ?
C59A C58A C63A C64A -171.3(18) . . . . ?
C63B C58B C59B C60B -10(3) . . . . ?
C58B C59B C60B C61B 10(5) . . . . ?
C59B C60B C61B C62B -5(4) . . . . ?
C60B C61B C62B C63B 1(2) . . . . ?
C61B C62B C63B C64B 178.8(12) . . . . ?
C61B C62B C63B C58B -1.6(14) . . . . ?
C59B C58B C63B C62B 4.8(16) . . . . ?
C59B C58B C63B C64B -175.5(12) . . . . ?
N3 B1 N1 C1 26.2(3) . . . . ?
N2 B1 N1 C1 -100.4(2) . . . . ?
Ni1 B1 N1 C1 142.52(17) . . . . ?
N3 B1 N1 C7 -141.48(19) . . . . ?
N2 B1 N1 C7 91.8(2) . . . . ?
Ni1 B1 N1 C7 -25.2(2) . . . . ?
N1 B1 N2 C14 23.8(3) . . . . ?
N3 B1 N2 C14 -102.6(2) . . . . ?
Ni1 B1 N2 C14 140.84(17) . . . . ?
N1 B1 N2 C20 -132.74(19) . . . . ?
N3 B1 N2 C20 100.8(2) . . . . ?
Ni1 B1 N2 C20 -15.7(2) . . . . ?
N1 B1 N3 C27 -103.2(2) . . . . ?
N2 B1 N3 C27 23.7(3) . . . . ?
Ni1 B1 N3 C27 140.43(17) . . . . ?
N1 B1 N3 C33A 96.7(2) . . . . ?
N2 B1 N3 C33A -136.4(2) . . . . ?
Ni1 B1 N3 C33A -19.7(2) . . . . ?
N1 B1 N3 C33B 61.2(8) . . . . ?
N2 B1 N3 C33B -171.8(8) . . . . ?
Ni1 B1 N3 C33B -55.2(8) . . . . ?
C7 N1 C1 C2 23.4(3) . . . . ?
B1 N1 C1 C2 -144.8(2) . . . . ?
C7 N1 C1 C6 -155.4(2) . . . . ?
B1 N1 C1 C6 36.4(3) . . . . ?
N1 C1 C2 C3 175.7(2) . . . . ?
C6 C1 C2 C3 -5.5(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C4 C5 C6 C1 -2.1(3) . . . . ?
C4 C5 C6 N4 172.0(2) . . . . ?
N1 C1 C6 C5 -175.0(2) . . . . ?
C2 C1 C6 C5 6.1(3) . . . . ?
N1 C1 C6 N4 10.9(3) . . . . ?
C2 C1 C6 N4 -168.00(19) . . . . ?
C19 N4 C6 C5 -117.7(2) . . . . ?
C32 N4 C6 C5 77.4(3) . . . . ?
C19 N4 C6 C1 56.5(3) . . . . ?
C32 N4 C6 C1 -108.4(2) . . . . ?
C1 N1 C7 P1 -171.12(15) . . . . ?
B1 N1 C7 P1 -2.5(2) . . . . ?
C11 P1 C7 N1 156.43(16) . . . . ?
C8 P1 C7 N1 -99.67(17) . . . . ?
Ni1 P1 C7 N1 30.29(17) . . . . ?
C52 N5 C40 C41 78.0(3) . . . . ?
C46 N5 C40 C41 -160.9(2) . . . . ?
K1 N5 C40 C41 -43.8(3) . . . . ?
C42 O1 C41 C40 171.1(2) . . . . ?
K1 O1 C41 C40 -50.1(2) . . . . ?
N5 C40 C41 O1 64.1(3) . . . . ?
C7 P1 C8 C10 -61.74(19) . . . . ?
C11 P1 C8 C10 42.03(19) . . . . ?
Ni1 P1 C8 C10 -177.92(13) . . . . ?
C7 P1 C8 C9 169.98(18) . . . . ?
C11 P1 C8 C9 -86.26(19) . . . . ?
Ni1 P1 C8 C9 53.8(2) . . . . ?
C7 P1 C11 C13 -70.33(19) . . . . ?
C8 P1 C11 C13 -172.71(17) . . . . ?
Ni1 P1 C11 C13 45.1(2) . . . . ?
C7 P1 C11 C12 168.85(18) . . . . ?
C8 P1 C11 C12 66.47(19) . . . . ?
Ni1 P1 C11 C12 -75.70(19) . . . . ?
C20 N2 C14 C15 16.1(3) . . . . ?
B1 N2 C14 C15 -141.3(2) . . . . ?
C20 N2 C14 C19 -162.65(19) . . . . ?
B1 N2 C14 C19 39.9(3) . . . . ?
C17 C16 C15 C14 0.5(3) . . . . ?
N2 C14 C15 C16 175.1(2) . . . . ?
C19 C14 C15 C16 -6.1(3) . . . . ?
C15 C16 C17 C18 3.8(3) . . . . ?
C19 C18 C17 C16 -2.3(3) . . . . ?
C17 C18 C19 N4 173.8(2) . . . . ?
C17 C18 C19 C14 -3.5(3) . . . . ?
C32 N4 C19 C18 -121.2(2) . . . . ?
C6 N4 C19 C18 73.8(3) . . . . ?
C32 N4 C19 C14 56.2(3) . . . . ?
C6 N4 C19 C14 -108.8(2) . . . . ?
N2 C14 C19 C18 -173.6(2) . . . . ?
C15 C14 C19 C18 7.6(3) . . . . ?
N2 C14 C19 N4 9.1(3) . . . . ?
C15 C14 C19 N4 -169.76(19) . . . . ?
C14 N2 C20 P2 -176.07(15) . . . . ?
B1 N2 C20 P2 -17.7(2) . . . . ?
C24 P2 C20 N2 167.75(16) . . . . ?
C21 P2 C20 N2 -83.90(17) . . . . ?
Ni1 P2 C20 N2 43.44(15) . . . . ?
C20 P2 C21 C22 -150.73(19) . . . . ?
C24 P2 C21 C22 -47.7(2) . . . . ?
Ni1 P2 C21 C22 96.49(19) . . . . ?
C20 P2 C21 C23 -20.8(2) . . . . ?
C24 P2 C21 C23 82.2(2) . . . . ?
Ni1 P2 C21 C23 -133.62(16) . . . . ?
C20 P2 C24 C26 56.8(2) . . . . ?
C21 P2 C24 C26 -49.2(2) . . . . ?
Ni1 P2 C24 C26 166.08(16) . . . . ?
C20 P2 C24 C25 -171.68(19) . . . . ?
C21 P2 C24 C25 82.3(2) . . . . ?
Ni1 P2 C24 C25 -62.4(2) . . . . ?
C33A N3 C27 C28 18.9(3) . . . . ?
C33B N3 C27 C28 55.8(9) . . . . ?
B1 N3 C27 C28 -142.2(2) . . . . ?
C33A N3 C27 C32 -160.8(2) . . . . ?
C33B N3 C27 C32 -123.9(9) . . . . ?
B1 N3 C27 C32 38.1(3) . . . . ?
N3 C27 C28 C29 174.0(2) . . . . ?
C32 C27 C28 C29 -6.2(3) . . . . ?
C27 C28 C29 C30 1.8(4) . . . . ?
C28 C29 C30 C31 2.6(4) . . . . ?
C29 C30 C31 C32 -2.2(3) . . . . ?
C30 C31 C32 C27 -2.5(3) . . . . ?
C30 C31 C32 N4 172.5(2) . . . . ?
N3 C27 C32 C31 -173.7(2) . . . . ?
C28 C27 C32 C31 6.6(3) . . . . ?
N3 C27 C32 N4 11.3(3) . . . . ?
C28 C27 C32 N4 -168.41(19) . . . . ?
C19 N4 C32 C31 75.2(3) . . . . ?
C6 N4 C32 C31 -120.0(2) . . . . ?
C19 N4 C32 C27 -109.8(2) . . . . ?
C6 N4 C32 C27 55.0(3) . . . . ?
C27 N3 C33A P3 -173.02(16) . . . . ?
B1 N3 C33A P3 -11.2(3) . . . . ?
C37A P3 C33A N3 163.84(18) . . . . ?
C34 P3 C33A N3 -89.7(2) . . . . ?
Ni1 P3 C33A N3 37.67(19) . . . . ?
C27 N3 C33B P3 -150.2(5) . . . . ?
B1 N3 C33B P3 45.8(11) . . . . ?
C34 P3 C33B N3 -135.7(11) . . . . ?
C37B P3 C33B N3 101.5(11) . . . . ?
Ni1 P3 C33B N3 -16.3(12) . . . . ?
C33B P3 C34 C35 -153.3(6) . . . . ?
C33A P3 C34 C35 -143.5(2) . . . . ?
C37A P3 C34 C35 -37.6(2) . . . . ?
C37B P3 C34 C35 -62.0(6) . . . . ?
Ni1 P3 C34 C35 101.4(2) . . . . ?
C33B P3 C34 C36 -24.3(6) . . . . ?
C33A P3 C34 C36 -14.5(2) . . . . ?
C37A P3 C34 C36 91.4(2) . . . . ?
C37B P3 C34 C36 67.0(6) . . . . ?
Ni1 P3 C34 C36 -129.61(19) . . . . ?
C33A P3 C37A C39A 45.2(3) . . . . ?
C34 P3 C37A C39A -61.9(3) . . . . ?
Ni1 P3 C37A C39A 158.9(2) . . . . ?
C33A P3 C37A C38A -80.9(3) . . . . ?
C34 P3 C37A C38A 172.0(3) . . . . ?
Ni1 P3 C37A C38A 32.8(4) . . . . ?
C41 O1 C42 C43 -176.1(2) . . . . ?
K1 O1 C42 C43 45.3(3) . . . . ?
C44 O2 C43 C42 -178.6(2) . . . . ?
K1 O2 C43 C42 52.6(3) . . . . ?
O1 C42 C43 O2 -66.5(3) . . . . ?
C43 O2 C44 C45 -178.6(2) . . . . ?
K1 O2 C44 C45 -52.0(3) . . . . ?
C51 N6 C45 C44 77.3(3) . . . . ?
C57 N6 C45 C44 -161.3(2) . . . . ?
K1 N6 C45 C44 -46.3(3) . . . . ?
O2 C44 C45 N6 68.4(3) . . . . ?
C52 N5 C46 C47 -174.3(2) . . . . ?
C40 N5 C46 C47 64.4(3) . . . . ?
K1 N5 C46 C47 -54.8(2) . . . . ?
C48 O3 C47 C46 -179.5(2) . . . . ?
K1 O3 C47 C46 -31.9(2) . . . . ?
N5 C46 C47 O3 60.6(3) . . . . ?
C47 O3 C48 C49 -158.4(2) . . . . ?
K1 O3 C48 C49 53.0(3) . . . . ?
C50 O4 C49 C48 174.5(2) . . . . ?
K1 O4 C49 C48 41.6(3) . . . . ?
O3 C48 C49 O4 -60.8(3) . . . . ?
C49 O4 C50 C51 165.5(2) . . . . ?
K1 O4 C50 C51 -59.6(3) . . . . ?
C45 N6 C51 C50 -157.0(3) . . . . ?
C57 N6 C51 C50 81.5(3) . . . . ?
K1 N6 C51 C50 -34.9(3) . . . . ?
O4 C50 C51 N6 64.6(3) . . . . ?
C46 N5 C52 C53 73.7(3) . . . . ?
C40 N5 C52 C53 -164.1(2) . . . . ?
K1 N5 C52 C53 -42.9(3) . . . . ?
C54 O5 C53 C52 173.3(2) . . . . ?
K1 O5 C53 C52 -50.1(3) . . . . ?
N5 C52 C53 O5 63.4(3) . . . . ?
C53 O5 C54 C55 179.2(2) . . . . ?
K1 O5 C54 C55 42.7(2) . . . . ?
C56 O6 C55 C54 179.5(2) . . . . ?
K1 O6 C55 C54 50.5(2) . . . . ?
O5 C54 C55 O6 -61.1(3) . . . . ?
C55 O6 C56 C57 174.6(2) . . . . ?
K1 O6 C56 C57 -54.8(2) . . . . ?
C51 N6 C57 C56 -165.7(2) . . . . ?
C45 N6 C57 C56 72.7(3) . . . . ?
K1 N6 C57 C56 -45.1(2) . . . . ?
O6 C56 C57 N6 71.7(3) . . . . ?
