#------------------------------------------------------------------------------
#$Date: 2020-09-10 00:23:06 +0300 (Thu, 10 Sep 2020) $
#$Revision: 256257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518023.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_4518023
loop_
_publ_author_name
'Tran, Thi V.'
'Karas, Lucas J.'
'Wu, Judy I.'
'Do, Loi H.'
_publ_section_title
;
 Elucidating Secondary Metal Cation Effects on Nickel Olefin
 Polymerization Catalysts
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10760
_journal_paper_doi               10.1021/acscatal.0c02949
_journal_year                    2020
_chemical_formula_sum            'C76 H68 B Cs F24 Ni O7 P2'
_chemical_formula_weight         1813.67
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.6820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3656(15)
_cell_length_b                   23.606(2)
_cell_length_c                   20.3261(18)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.24
_cell_volume                     8095.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.344
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6454
_refine_diff_density_max         2.761
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     2257
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1011
_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)+(0.1516P)²+47.0527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.2907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10763
_reflns_number_total             13791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c02949_si_003.cif
_cod_data_source_block           Ni3-Cs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518023
_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   0.778
_shelx_estimated_absorpt_t_max   0.852
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
C1 C 0.3426(4) 0.1189(3) 0.4351(4) 0.0438(14) Uani 1 1 d . U . . .
C2 C 0.3675(5) 0.1420(3) 0.3790(4) 0.0514(14) Uani 1 1 d . U . . .
C3 C 0.4327(5) 0.1783(3) 0.3917(4) 0.0496(16) Uani 1 1 d . U . . .
H3 H 0.448896 0.193964 0.354120 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4747(4) 0.1926(3) 0.4557(4) 0.0482(16) Uani 1 1 d . U . . .
C5 C 0.4502(4) 0.1692(3) 0.5092(4) 0.0435(15) Uani 1 1 d . U . . .
H5 H 0.479037 0.177394 0.554036 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3839(4) 0.1338(3) 0.4994(3) 0.0401(12) Uani 1 1 d . U . . .
C7 C 0.5463(5) 0.2324(4) 0.4674(5) 0.071(2) Uani 1 1 d . U . . .
H7A H 0.554827 0.244730 0.423648 0.107 Uiso 1 1 calc R U . . .
H7B H 0.536296 0.265485 0.493260 0.107 Uiso 1 1 calc R U . . .
H7C H 0.593465 0.212393 0.492773 0.107 Uiso 1 1 calc R U . . .
C8 C 0.3240(6) 0.1262(4) 0.3094(4) 0.0635(17) Uani 1 1 d . U . . .
H8A H 0.357421 0.133939 0.277165 0.076 Uiso 1 1 calc R U . A 2
H8B H 0.311639 0.085182 0.307660 0.076 Uiso 1 1 calc R U . A 2
C400 C 0.7050(6) 0.2038(4) 0.3483(6) 0.075(2) Uani 1 1 d . U . . .
C9 C 0.2060(7) 0.1381(5) 0.2280(5) 0.087(3) Uani 1 1 d D U . . .
H9A H 0.192264 0.097700 0.231541 0.105 Uiso 1 1 calc R U . . .
H9B H 0.235534 0.141971 0.192157 0.105 Uiso 1 1 calc R U . . .
C10 C 0.1333(7) 0.1730(6) 0.2115(6) 0.104(3) Uani 1 1 d D U . . .
H10A H 0.146053 0.213701 0.218851 0.124 Uiso 1 1 calc R U . B 1
H10B H 0.104082 0.167200 0.163929 0.124 Uiso 1 1 calc R U . B 1
C16 C 0.4286(5) 0.0663(3) 0.6201(4) 0.0523(16) Uani 1 1 d . U . . .
C17 C 0.4516(6) 0.0151(4) 0.5996(5) 0.065(2) Uani 1 1 d . U . . .
C18 C 0.5212(6) -0.0132(4) 0.6426(6) 0.082(3) Uani 1 1 d . U . . .
H18 H 0.538794 -0.049025 0.630626 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5592(8) 0.0140(6) 0.7001(6) 0.098(3) Uani 1 1 d . U . . .
H19 H 0.603384 -0.004680 0.728222 0.118 Uiso 1 1 calc R U . . .
C20 C 0.5401(7) 0.0633(6) 0.7198(6) 0.094(3) Uani 1 1 d . U . . .
H20 H 0.570180 0.080750 0.759761 0.112 Uiso 1 1 calc R U . . .
C21 C 0.4735(5) 0.0892(5) 0.6796(5) 0.069(2) Uani 1 1 d . U . . .
H21 H 0.457795 0.124854 0.693800 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4264(8) -0.0583(4) 0.5155(7) 0.105(4) Uani 1 1 d . U . . .
H22A H 0.390008 -0.067016 0.471946 0.157 Uiso 1 1 calc R U . . .
H22B H 0.480884 -0.057411 0.509900 0.157 Uiso 1 1 calc R U . . .
H22C H 0.421748 -0.087472 0.548648 0.157 Uiso 1 1 calc R U . . .
C23 C 0.3225(4) 0.1622(3) 0.6136(3) 0.0419(14) Uani 1 1 d . U . . .
C24 C 0.3009(5) 0.1537(3) 0.6759(4) 0.0539(18) Uani 1 1 d . U . . .
C25 C 0.2778(8) 0.2002(4) 0.7095(5) 0.092(4) Uani 1 1 d . U . . .
H25 H 0.262107 0.194916 0.750804 0.110 Uiso 1 1 calc R U . . .
C26 C 0.2777(11) 0.2537(5) 0.6823(6) 0.123(5) Uani 1 1 d . U . . .
H26 H 0.261151 0.285044 0.704943 0.148 Uiso 1 1 calc R U . . .
C27 C 0.3007(9) 0.2625(4) 0.6245(5) 0.102(4) Uani 1 1 d . U . . .
H27 H 0.302156 0.299873 0.607477 0.122 Uiso 1 1 calc R U . . .
C28 C 0.3225(6) 0.2167(3) 0.5892(4) 0.0600(17) Uani 1 1 d . U . . .
H28 H 0.337612 0.223258 0.547914 0.072 Uiso 1 1 calc R U . C 1
C29 C 0.2815(7) 0.0896(5) 0.7609(5) 0.077(3) Uani 1 1 d . U . . .
H29A H 0.285691 0.048967 0.770975 0.116 Uiso 1 1 calc R U . . .
H29B H 0.317128 0.110570 0.797314 0.116 Uiso 1 1 calc R U . . .
H29C H 0.226798 0.102083 0.757169 0.116 Uiso 1 1 calc R U . . .
C31 C 0.2444(6) -0.0222(4) 0.6139(5) 0.064(2) Uani 1 1 d . U . . .
H31 H 0.291692 -0.038289 0.606466 0.077 Uiso 1 1 calc R U . . .
C32 C 0.2124(8) -0.0430(4) 0.6658(6) 0.088(3) Uani 1 1 d . U . . .
H32 H 0.234178 -0.075986 0.689891 0.105 Uiso 1 1 calc R U . . .
C33 C 0.1481(8) -0.0155(5) 0.6827(7) 0.100(3) Uani 1 1 d . U . . .
H33 H 0.126734 -0.028640 0.718837 0.120 Uiso 1 1 calc R U . . .
C34 C 0.1174(7) 0.0306(6) 0.6457(8) 0.107(4) Uani 1 1 d . U . . .
H34 H 0.074565 0.050191 0.657123 0.128 Uiso 1 1 calc R U . . .
C35 C 0.1459(6) 0.0499(5) 0.5927(6) 0.082(3) Uani 1 1 d . U . . .
H35 H 0.123428 0.082769 0.568677 0.099 Uiso 1 1 calc R U . . .
C36 C 0.2082(6) 0.0215(4) 0.5734(5) 0.071(2) Uani 1 1 d . U . . .
C100 C 0.7919(4) 0.3474(3) 0.5496(3) 0.0365(13) Uani 1 1 d . U . . .
C101 C 0.7621(4) 0.2958(3) 0.5668(4) 0.0457(15) Uani 1 1 d . U . . .
H101 H 0.711276 0.283976 0.541817 0.055 Uiso 1 1 calc R U . . .
C102 C 0.8026(5) 0.2615(3) 0.6178(4) 0.0527(17) Uani 1 1 d . U . . .
C103 C 0.8774(4) 0.2782(3) 0.6573(4) 0.0490(16) Uani 1 1 d . U . . .
H103 H 0.906692 0.254507 0.692140 0.059 Uiso 1 1 calc R U . . .
C104 C 0.9064(4) 0.3299(3) 0.6438(3) 0.0407(14) Uani 1 1 d . U . . .
C105 C 0.8652(4) 0.3636(3) 0.5908(3) 0.0368(13) Uani 1 1 d . U . . .
H105 H 0.887620 0.398740 0.582394 0.044 Uiso 1 1 calc R U . . .
C106 C 0.7695(6) 0.2049(4) 0.6289(5) 0.074(2) Uani 1 1 d . U . . .
C107 C 0.9854(4) 0.3480(3) 0.6843(4) 0.0478(15) Uani 1 1 d . U . . .
C108 C 0.7939(4) 0.4331(3) 0.4594(3) 0.0349(13) Uani 1 1 d . U . . .
C109 C 0.8685(4) 0.4179(3) 0.4494(3) 0.0362(13) Uani 1 1 d . U . . .
H109 H 0.889046 0.381306 0.462795 0.043 Uiso 1 1 calc R U . . .
C110 C 0.9128(4) 0.4547(3) 0.4205(3) 0.0423(14) Uani 1 1 d . U . . .
C111 C 0.8857(4) 0.5079(3) 0.3990(3) 0.0433(15) Uani 1 1 d . U . . .
H111 H 0.916841 0.533246 0.379849 0.052 Uiso 1 1 calc R U . . .
C112 C 0.8108(4) 0.5231(3) 0.4065(4) 0.0425(14) Uani 1 1 d . U . . .
C113 C 0.7672(4) 0.4868(3) 0.4369(3) 0.0368(13) Uani 1 1 d . U . . .
H113 H 0.717117 0.498974 0.442683 0.044 Uiso 1 1 calc R U . . .
C114 C 0.9919(5) 0.4355(4) 0.4116(4) 0.0601(18) Uani 1 1 d . U . . .
C115 C 0.7803(5) 0.5797(3) 0.3826(5) 0.065(2) Uani 1 1 d . U . . .
C116 C 0.6941(4) 0.3496(3) 0.4241(3) 0.0380(13) Uani 1 1 d . U . . .
C117 C 0.6295(4) 0.3712(3) 0.3761(3) 0.0416(14) Uani 1 1 d . U . . .
H117 H 0.611370 0.408375 0.382068 0.050 Uiso 1 1 calc R U . . .
C118 C 0.5907(4) 0.3400(3) 0.3199(4) 0.0440(14) Uani 1 1 d . U . . .
C119 C 0.6159(4) 0.2853(3) 0.3087(4) 0.0490(16) Uani 1 1 d . U . . .
H119 H 0.589312 0.263717 0.270662 0.059 Uiso 1 1 calc R U . . .
C120 C 0.6797(4) 0.2641(3) 0.3543(4) 0.0502(16) Uani 1 1 d . U . . .
C121 C 0.7184(4) 0.2950(3) 0.4103(4) 0.0455(15) Uani 1 1 d . U . . .
H121 H 0.763149 0.278690 0.440437 0.055 Uiso 1 1 calc R U . . .
C122 C 0.5186(5) 0.3626(4) 0.2723(4) 0.0637(19) Uani 1 1 d . U . . .
C123 C 0.5995(4) 0.4041(3) 0.5217(4) 0.0498(16) Uani 1 1 d . U . . .
H123 H 0.576709 0.375259 0.490540 0.060 Uiso 1 1 calc R U . . .
C124 C 0.6782(4) 0.4195(3) 0.5271(3) 0.0386(13) Uani 1 1 d . U . . .
C125 C 0.5532(5) 0.4297(4) 0.5605(5) 0.066(2) Uani 1 1 d . U . . .
C126 C 0.5838(6) 0.4712(4) 0.6075(5) 0.068(2) Uani 1 1 d . U . . .
H126 H 0.552149 0.488294 0.634297 0.082 Uiso 1 1 calc R U . . .
C127 C 0.6624(5) 0.4869(3) 0.6143(4) 0.0566(17) Uani 1 1 d . U . . .
C128 C 0.7074(4) 0.4616(3) 0.5756(4) 0.0441(15) Uani 1 1 d . U . . .
H128 H 0.761122 0.473086 0.581792 0.053 Uiso 1 1 calc R U . . .
C129 C 0.4694(6) 0.4108(6) 0.5503(8) 0.101(3) Uani 1 1 d . U . . .
C130 C 0.6978(6) 0.5293(4) 0.6668(4) 0.082(2) Uani 1 1 d D U . . .
B1 B 0.7394(4) 0.3877(3) 0.4895(4) 0.0378(14) Uani 1 1 d . U . . .
O1 O 0.2801(4) 0.0846(2) 0.4256(3) 0.0583(12) Uani 1 1 d . U . . .
O2 O 0.2532(4) 0.1578(3) 0.2912(3) 0.0689(13) Uani 1 1 d D U . . .
O6 O 0.4064(4) -0.0036(2) 0.5391(4) 0.0705(16) Uani 1 1 d . U . . .
O7 O 0.3032(3) 0.1001(2) 0.6979(3) 0.0544(13) Uani 1 1 d . U . . .
F1A F 0.6930(5) 0.2111(3) 0.6385(4) 0.0829(14) Uani 0.765(8) 1 d D U P D 1
F2A F 0.7549(5) 0.1735(3) 0.5709(4) 0.0829(14) Uani 0.765(8) 1 d D U P D 1
F3A F 0.8085(5) 0.1756(3) 0.6776(4) 0.0829(14) Uani 0.765(8) 1 d D U P D 1
F1B F 0.6987(12) 0.1942(10) 0.6090(13) 0.0829(14) Uani 0.235(8) 1 d D U P D 2
F2B F 0.8126(13) 0.1616(9) 0.6060(12) 0.0829(14) Uani 0.235(8) 1 d D U P D 2
F3B F 0.7918(15) 0.1915(11) 0.6998(10) 0.0829(14) Uani 0.235(8) 1 d D U P D 2
F4A F 1.0463(5) 0.3179(5) 0.6638(4) 0.0593(10) Uani 0.518(8) 1 d D U P E 1
F5A F 0.9995(8) 0.3359(5) 0.7499(5) 0.0593(10) Uani 0.518(8) 1 d D U P E 1
F6A F 1.0035(6) 0.4017(4) 0.6780(5) 0.0593(10) Uani 0.518(8) 1 d D U P E 1
F4B F 1.0394(6) 0.3490(5) 0.6510(5) 0.0593(10) Uani 0.482(8) 1 d D U P E 2
F5B F 1.0063(9) 0.3218(5) 0.7420(6) 0.0593(10) Uani 0.482(8) 1 d D U P E 2
F6B F 0.9794(6) 0.4059(4) 0.7026(5) 0.0593(10) Uani 0.482(8) 1 d D U P E 2
F7A F 0.9903(8) 0.4124(9) 0.3538(7) 0.0684(12) Uani 0.394(16) 1 d D U P F 1
F8A F 1.0337(11) 0.4000(6) 0.4600(7) 0.0684(12) Uani 0.394(16) 1 d D U P F 1
F9A F 1.0443(8) 0.4822(5) 0.4170(10) 0.0684(12) Uani 0.394(16) 1 d D U P F 1
F7B F 0.9828(5) 0.3892(5) 0.3675(5) 0.0684(12) Uani 0.606(16) 1 d D U P F 2
F8B F 1.0352(7) 0.4142(5) 0.4703(5) 0.0684(12) Uani 0.606(16) 1 d D U P F 2
F9B F 1.0329(5) 0.4724(4) 0.3887(6) 0.0684(12) Uani 0.606(16) 1 d D U P F 2
F10A F 0.8245(6) 0.6232(3) 0.4161(5) 0.0834(14) Uani 0.621(6) 1 d D U P G 1
F11A F 0.7890(6) 0.5923(3) 0.3190(5) 0.0834(14) Uani 0.621(6) 1 d D U P G 1
F12A F 0.7079(6) 0.5907(3) 0.3820(6) 0.0834(14) Uani 0.621(6) 1 d D U P G 1
F10B F 0.7496(10) 0.6049(5) 0.4349(7) 0.0834(14) Uani 0.379(6) 1 d D U P G 2
F11B F 0.8184(9) 0.6135(6) 0.3621(9) 0.0834(14) Uani 0.379(6) 1 d D U P G 2
F12B F 0.7051(9) 0.5760(6) 0.3382(8) 0.0834(14) Uani 0.379(6) 1 d D U P G 2
Cs1A Cs 0.1737(2) 0.19237(18) 0.4147(2) 0.0726(9) Uani 0.496(7) 1 d . U P H 1
O3A O 0.0868(10) 0.1526(8) 0.2587(9) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
C11A C 0.0399(15) 0.1976(11) 0.2768(14) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
H11A H 0.016842 0.214815 0.232145 0.125 Uiso 0.496(7) 1 calc R U P H 1
H11B H 0.081529 0.224543 0.299339 0.125 Uiso 0.496(7) 1 calc R U P H 1
C12A C -0.0237(13) 0.2088(14) 0.3137(10) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
H12A H -0.058824 0.238230 0.287741 0.125 Uiso 0.496(7) 1 calc R U P H 1
H12B H -0.055726 0.173783 0.310769 0.125 Uiso 0.496(7) 1 calc R U P H 1
O4A O -0.0048(10) 0.2264(9) 0.3838(8) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
C13A C -0.0387(13) 0.2328(14) 0.4335(10) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
H13A H -0.067273 0.197140 0.437611 0.125 Uiso 0.496(7) 1 calc R U P H 1
H13B H -0.079331 0.262699 0.420170 0.125 Uiso 0.496(7) 1 calc R U P H 1
C14A C 0.0092(14) 0.2472(11) 0.5020(11) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
H14A H 0.034018 0.284850 0.500725 0.125 Uiso 0.496(7) 1 calc R U P H 1
H14B H -0.025808 0.249396 0.533946 0.125 Uiso 0.496(7) 1 calc R U P H 1
O5A O 0.0646(11) 0.2091(10) 0.5234(10) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
C15A C 0.1122(16) 0.2240(13) 0.5867(13) 0.1039(12) Uani 0.496(7) 1 d D U P H 1
H15A H 0.152969 0.194926 0.601461 0.156 Uiso 0.496(7) 1 calc R U P H 1
H15B H 0.137643 0.260549 0.583236 0.156 Uiso 0.496(7) 1 calc R U P H 1
H15C H 0.079365 0.226816 0.619665 0.156 Uiso 0.496(7) 1 calc R U P H 1
Cs1B Cs 0.1708(2) 0.18378(13) 0.4044(2) 0.0639(9) Uani 0.504(7) 1 d . U P H 2
O3B O 0.0881(10) 0.1798(9) 0.2509(9) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
C11B C 0.0046(11) 0.1869(12) 0.2416(14) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
H11C H -0.020699 0.176215 0.194302 0.125 Uiso 0.504(7) 1 calc R U P H 2
H11D H -0.005677 0.227807 0.246204 0.125 Uiso 0.504(7) 1 calc R U P H 2
C12B C -0.0366(14) 0.1559(12) 0.2862(9) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
H12C H -0.094359 0.162913 0.272470 0.125 Uiso 0.504(7) 1 calc R U P H 2
H12D H -0.027128 0.114641 0.283879 0.125 Uiso 0.504(7) 1 calc R U P H 2
O4B O -0.0041(10) 0.1769(8) 0.3542(8) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
C13B C -0.0440(14) 0.1596(12) 0.3970(10) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
H13C H -0.032398 0.119018 0.406709 0.125 Uiso 0.504(7) 1 calc R U P H 2
H13D H -0.101313 0.163085 0.375706 0.125 Uiso 0.504(7) 1 calc R U P H 2
C14B C -0.0265(12) 0.1911(13) 0.4613(12) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
H14C H -0.039059 0.231686 0.452578 0.125 Uiso 0.504(7) 1 calc R U P H 2
H14D H -0.059616 0.176402 0.491058 0.125 Uiso 0.504(7) 1 calc R U P H 2
O5B O 0.0484(10) 0.1851(9) 0.4910(10) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
C15B C 0.0726(18) 0.2099(14) 0.5558(13) 0.1039(12) Uani 0.504(7) 1 d D U P H 2
H15D H 0.129384 0.203270 0.573800 0.156 Uiso 0.504(7) 1 calc R U P H 2
H15E H 0.062379 0.250769 0.552382 0.156 Uiso 0.504(7) 1 calc R U P H 2
H15F H 0.042812 0.192926 0.586142 0.156 Uiso 0.504(7) 1 calc R U P H 2
F13A F 0.5046(8) 0.3485(5) 0.2098(5) 0.0695(15) Uani 0.64(2) 1 d D U P I 1
F14A F 0.4520(6) 0.3404(5) 0.2934(7) 0.0695(15) Uani 0.64(2) 1 d D U P I 1
F15A F 0.5054(7) 0.4183(5) 0.2801(6) 0.0695(15) Uani 0.64(2) 1 d D U P I 1
F13B F 0.5336(14) 0.3486(8) 0.2067(9) 0.0695(15) Uani 0.36(2) 1 d D U P I 2
F14B F 0.4536(11) 0.3442(9) 0.2711(12) 0.0695(15) Uani 0.36(2) 1 d D U P I 2
F15B F 0.5241(11) 0.4195(8) 0.2674(11) 0.0695(15) Uani 0.36(2) 1 d D U P I 2
F16A F 0.6639(7) 0.1682(4) 0.3722(6) 0.0852(15) Uani 0.533(8) 1 d D U P J 1
F17A F 0.6787(7) 0.1921(5) 0.2754(6) 0.0852(15) Uani 0.533(8) 1 d D U P J 1
F18A F 0.7778(7) 0.1942(5) 0.3559(6) 0.0852(15) Uani 0.533(8) 1 d D U P J 1
F16B F 0.7288(9) 0.1757(4) 0.4052(6) 0.0852(15) Uani 0.467(8) 1 d D U P J 2
F17B F 0.6810(8) 0.1749(5) 0.2967(7) 0.0852(15) Uani 0.467(8) 1 d D U P J 2
F18B F 0.7896(8) 0.2132(5) 0.3393(7) 0.0852(15) Uani 0.467(8) 1 d D U P J 2
F19A F 0.4237(8) 0.4326(8) 0.5122(9) 0.106(2) Uani 0.403(7) 1 d D U P K 1
F20A F 0.4657(10) 0.3500(7) 0.5464(10) 0.106(2) Uani 0.403(7) 1 d D U P K 1
F21A F 0.4513(8) 0.4121(7) 0.6182(8) 0.106(2) Uani 0.403(7) 1 d D U P K 1
F19B F 0.4319(5) 0.4036(5) 0.4747(6) 0.106(2) Uani 0.597(7) 1 d D U P K 2
F20B F 0.4553(6) 0.3628(5) 0.5696(7) 0.106(2) Uani 0.597(7) 1 d D U P K 2
F21B F 0.4193(5) 0.4501(5) 0.5612(7) 0.106(2) Uani 0.597(7) 1 d D U P K 2
F22A F 0.6538(6) 0.5719(4) 0.6783(5) 0.0923(15) Uani 0.617(7) 1 d D U P L 1
F23A F 0.7617(6) 0.5580(4) 0.6513(5) 0.0923(15) Uani 0.617(7) 1 d D U P L 1
F24A F 0.7338(7) 0.5072(4) 0.7278(4) 0.0923(15) Uani 0.617(7) 1 d D U P L 1
F22B F 0.6601(10) 0.5778(5) 0.6449(8) 0.0923(15) Uani 0.383(7) 1 d D U P L 2
F23B F 0.7723(8) 0.5334(7) 0.6828(8) 0.0923(15) Uani 0.383(7) 1 d D U P L 2
F24B F 0.6681(10) 0.5161(6) 0.7214(7) 0.0923(15) Uani 0.383(7) 1 d D U P L 2
P1 P 0.34378(10) 0.10225(7) 0.56502(9) 0.0355(4) Uani 1 1 d . U . . .
Ni1 Ni 0.24929(7) 0.05263(4) 0.50241(5) 0.0565(3) Uani 1 1 d . U . . .
C37A C 0.1204(9) -0.0613(6) 0.4562(8) 0.084(2) Uani 0.661(7) 1 d D U P H 1
H37A H 0.155426 -0.083722 0.491648 0.126 Uiso 0.661(7) 1 calc R U P H 1
H37B H 0.077725 -0.044876 0.474110 0.126 Uiso 0.661(7) 1 calc R U P H 1
H37C H 0.097684 -0.085760 0.417563 0.126 Uiso 0.661(7) 1 calc R U P H 1
C38A C 0.1036(8) 0.0316(6) 0.3644(7) 0.084(2) Uani 0.661(7) 1 d D U P H 1
H38A H 0.129280 0.063142 0.346746 0.126 Uiso 0.661(7) 1 calc R U P H 1
H38B H 0.081093 0.005322 0.327536 0.126 Uiso 0.661(7) 1 calc R U P H 1
H38C H 0.061135 0.046206 0.384083 0.126 Uiso 0.661(7) 1 calc R U P H 1
C39A C 0.2316(9) -0.0431(6) 0.3769(7) 0.084(2) Uani 0.661(7) 1 d D U P H 1
H39A H 0.264703 -0.016124 0.359327 0.126 Uiso 0.661(7) 1 calc R U P H 1
H39B H 0.265324 -0.071914 0.404179 0.126 Uiso 0.661(7) 1 calc R U P H 1
H39C H 0.194400 -0.061329 0.339037 0.126 Uiso 0.661(7) 1 calc R U P H 1
P2A P 0.1763(2) -0.00553(15) 0.4294(2) 0.0629(12) Uani 0.661(7) 1 d D U P H 1
C37B C 0.0984(18) -0.0459(8) 0.4756(14) 0.084(2) Uani 0.339(7) 1 d D U P H 2
H37D H 0.142120 -0.073119 0.487528 0.126 Uiso 0.339(7) 1 calc R U P H 2
H37E H 0.080341 -0.035907 0.516290 0.126 Uiso 0.339(7) 1 calc R U P H 2
H37F H 0.054535 -0.062841 0.442072 0.126 Uiso 0.339(7) 1 calc R U P H 2
C38B C 0.1462(17) -0.0062(10) 0.3602(10) 0.084(2) Uani 0.339(7) 1 d D U P H 2
H38D H 0.191876 -0.031698 0.367257 0.126 Uiso 0.339(7) 1 calc R U P H 2
H38E H 0.098646 -0.026165 0.335444 0.126 Uiso 0.339(7) 1 calc R U P H 2
H38F H 0.155670 0.026843 0.333995 0.126 Uiso 0.339(7) 1 calc R U P H 2
C39B C 0.0481(13) 0.0624(9) 0.4214(14) 0.084(2) Uani 0.339(7) 1 d D U P H 2
H39D H 0.062413 0.097762 0.402000 0.126 Uiso 0.339(7) 1 calc R U P H 2
H39E H 0.005006 0.043817 0.388676 0.126 Uiso 0.339(7) 1 calc R U P H 2
H39F H 0.030812 0.070750 0.462895 0.126 Uiso 0.339(7) 1 calc R U P H 2
P2B P 0.1320(7) 0.0168(4) 0.4408(4) 0.084(3) Uani 0.339(7) 1 d D U P H 2
C1_1 C 0.1889(6) 0.3373(4) 0.4228(5) 0.0824(10) Uani 1 1 d D U . . .
H1_1 H 0.160296 0.352094 0.453451 0.099 Uiso 1 1 calc R U . H 1
C2_1 C 0.1511(6) 0.3311(4) 0.3562(5) 0.0824(10) Uani 1 1 d D U . . .
H2_1 H 0.096680 0.340463 0.340157 0.099 Uiso 1 1 calc R U . H 1
C3_1 C 0.1949(6) 0.3109(4) 0.3135(5) 0.0824(10) Uani 1 1 d D U . . .
H3_1 H 0.170871 0.306632 0.266616 0.099 Uiso 1 1 calc R U . H 1
C4_1 C 0.2737(6) 0.2967(4) 0.3377(5) 0.0824(10) Uani 1 1 d D U . . .
H4_1 H 0.302589 0.282109 0.307220 0.099 Uiso 1 1 calc R U . H 1
C5_1 C 0.3111(7) 0.3029(4) 0.4044(5) 0.0824(10) Uani 1 1 d D U . . .
H5_1 H 0.365586 0.293814 0.420519 0.099 Uiso 1 1 calc R U . H 1
C6_1 C 0.2672(6) 0.3227(4) 0.4467(5) 0.0824(10) Uani 1 1 d D U . . .
H6_1 H 0.291005 0.326492 0.493611 0.099 Uiso 1 1 calc R U . H 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O1 C1 C6 121.0(6) . . ?
O1 C1 C2 120.7(7) . . ?
C6 C1 C2 118.3(7) . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 C8 122.7(7) . . ?
C1 C2 C8 119.0(7) . . ?
C3 C2 Cs1A 119.4(5) . . ?
C1 C2 Cs1A 61.0(4) . . ?
C8 C2 Cs1A 89.3(5) . . ?
C4 C3 C2 123.6(7) . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C7 121.0(8) . . ?
C3 C4 C7 121.9(7) . . ?
C4 C5 C6 121.7(7) . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 P1 113.0(5) . . ?
C5 C6 P1 126.2(6) . . ?
C1 C6 Cs1A 56.7(4) . . ?
C5 C6 Cs1A 120.2(4) . . ?
P1 C6 Cs1A 89.3(2) . . ?
O2 C8 C2 109.3(7) . . ?
O2 C8 Cs1B 44.6(4) . . ?
C2 C8 Cs1B 72.1(5) . . ?
F18A C400 F16A 118.2(10) . . ?
F17B C400 F16B 116.1(11) . . ?
F18A C400 F17A 98.8(9) . . ?
F16A C400 F17A 101.1(9) . . ?
F17B C400 C120 123.0(11) . . ?
F18A C400 C120 117.8(10) . . ?
F16A C400 C120 113.1(9) . . ?
F16B C400 C120 116.3(9) . . ?
F17A C400 C120 103.5(9) . . ?
F17B C400 F18B 96.9(9) . . ?
F16B C400 F18B 93.9(9) . . ?
C120 C400 F18B 100.4(8) . . ?
O2 C9 C10 107.5(9) . . ?
O3B C10 C9 123.8(13) . . ?
O3A C10 C9 104.0(12) . . ?
O3B C10 Cs1B 47.2(10) . . ?
C9 C10 Cs1B 82.8(6) . . ?
C17 C16 C21 117.9(8) . . ?
C17 C16 P1 118.2(7) . . ?
C21 C16 P1 123.8(6) . . ?
O6 C17 C16 114.4(8) . . ?
O6 C17 C18 127.0(8) . . ?
C16 C17 C18 118.5(10) . . ?
C19 C18 C17 117.3(9) . . ?
C20 C19 C18 125.5(11) . . ?
C19 C20 C21 116.8(12) . . ?
C16 C21 C20 124.0(10) . . ?
C28 C23 C24 118.4(6) . . ?
C28 C23 P1 121.0(5) . . ?
C24 C23 P1 120.5(5) . . ?
O7 C24 C25 124.5(7) . . ?
O7 C24 C23 116.0(6) . . ?
C25 C24 C23 119.4(7) . . ?
C26 C25 C24 119.8(8) . . ?
C27 C26 C25 121.3(9) . . ?
C26 C27 C28 120.1(9) . . ?
C23 C28 C27 121.0(8) . . ?
C23 C28 Cs1A 97.6(5) . . ?
C27 C28 Cs1A 112.2(7) . . ?
C36 C31 C32 120.7(9) . . ?
C31 C32 C33 120.3(10) . . ?
C34 C33 C32 117.8(10) . . ?
C33 C34 C35 122.4(12) . . ?
C34 C35 C36 120.5(10) . . ?
C31 C36 C35 117.6(8) . . ?
C31 C36 Ni1 123.0(7) . . ?
C35 C36 Ni1 118.6(7) . . ?
C101 C100 C105 115.1(6) . . ?
C101 C100 B1 121.1(6) . . ?
C105 C100 B1 123.6(6) . . ?
C102 C101 C100 123.3(7) . . ?
C101 C102 C103 120.2(7) . . ?
C101 C102 C106 119.8(7) . . ?
C103 C102 C106 120.0(7) . . ?
C104 C103 C102 117.8(7) . . ?
C103 C104 C105 121.2(6) . . ?
C103 C104 C107 118.6(6) . . ?
C105 C104 C107 120.1(6) . . ?
C104 C105 C100 122.4(6) . . ?
F3A C106 F2A 109.6(8) . . ?
F3A C106 F1A 107.4(9) . . ?
F2A C106 F1A 100.9(8) . . ?
F1B C106 F2B 108.1(14) . . ?
F1B C106 F3B 107.3(15) . . ?
F2B C106 F3B 97.7(12) . . ?
F1B C106 C102 121.7(13) . . ?
F3A C106 C102 117.0(8) . . ?
F2A C106 C102 110.7(8) . . ?
F1A C106 C102 110.0(8) . . ?
F2B C106 C102 110.2(12) . . ?
F3B C106 C102 109.1(12) . . ?
F4B C107 F5B 113.8(9) . . ?
F6A C107 F5A 108.2(8) . . ?
F6A C107 F4A 104.1(7) . . ?
F5A C107 F4A 102.4(7) . . ?
F4B C107 F6B 103.3(8) . . ?
F5B C107 F6B 104.1(8) . . ?
F4B C107 C104 114.0(7) . . ?
F5B C107 C104 112.7(9) . . ?
F6A C107 C104 115.7(7) . . ?
F5A C107 C104 114.9(8) . . ?
F4A C107 C104 110.4(7) . . ?
F6B C107 C104 107.8(7) . . ?
C113 C108 C109 115.5(6) . . ?
C113 C108 B1 122.8(6) . . ?
C109 C108 B1 121.4(6) . . ?
C110 C109 C108 121.8(6) . . ?
C111 C110 C109 121.7(6) . . ?
C111 C110 C114 119.6(7) . . ?
C109 C110 C114 118.7(7) . . ?
C110 C111 C112 117.4(6) . . ?
C113 C112 C111 120.8(7) . . ?
C113 C112 C115 121.2(6) . . ?
C111 C112 C115 118.0(6) . . ?
C112 C113 C108 122.6(6) . . ?
F9B C114 F8B 109.5(8) . . ?
F7A C114 F8A 106.8(10) . . ?
F9B C114 F7B 106.7(7) . . ?
F8B C114 F7B 103.2(8) . . ?
F7A C114 F9A 106.0(9) . . ?
F8A C114 F9A 101.5(9) . . ?
F9B C114 C110 116.4(8) . . ?
F7A C114 C110 114.6(9) . . ?
F8B C114 C110 110.0(7) . . ?
F8A C114 C110 116.5(9) . . ?
F7B C114 C110 110.3(7) . . ?
F9A C114 C110 110.2(9) . . ?
F12A C115 F10A 106.7(8) . . ?
F12A C115 F11A 105.9(9) . . ?
F10A C115 F11A 97.7(7) . . ?
F11B C115 F12B 109.3(11) . . ?
F11B C115 F10B 108.8(10) . . ?
F12B C115 F10B 92.8(9) . . ?
F11B C115 C112 122.9(10) . . ?
F12A C115 C112 117.4(7) . . ?
F10A C115 C112 113.7(9) . . ?
F11A C115 C112 113.4(7) . . ?
F12B C115 C112 111.3(8) . . ?
F10B C115 C112 107.4(9) . . ?
C117 C116 C121 115.1(6) . . ?
C117 C116 B1 121.1(6) . . ?
C121 C116 B1 123.7(6) . . ?
C118 C117 C116 122.2(7) . . ?
C117 C118 C119 120.9(7) . . ?
C117 C118 C122 120.9(7) . . ?
C119 C118 C122 118.1(7) . . ?
C120 C119 C118 117.6(7) . . ?
C119 C120 C121 121.7(7) . . ?
C119 C120 C400 119.9(7) . . ?
C121 C120 C400 118.1(8) . . ?
C120 C121 C116 122.4(7) . . ?
F13A C122 F15A 111.8(9) . . ?
F14B C122 F15B 116.0(15) . . ?
F13A C122 F14A 103.1(8) . . ?
F15A C122 F14A 98.6(10) . . ?
F14B C122 F13B 105.7(11) . . ?
F15B C122 F13B 97.3(13) . . ?
F14B C122 C118 121.7(13) . . ?
F13A C122 C118 119.0(10) . . ?
F15A C122 C118 114.3(8) . . ?
F15B C122 C118 109.9(10) . . ?
F14A C122 C118 106.9(8) . . ?
F13B C122 C118 102.0(11) . . ?
C125 C123 C124 122.0(8) . . ?
C123 C124 C128 115.1(6) . . ?
C123 C124 B1 125.4(6) . . ?
C128 C124 B1 119.1(6) . . ?
C126 C125 C123 121.3(8) . . ?
C126 C125 C129 120.8(9) . . ?
C123 C125 C129 117.9(10) . . ?
C125 C126 C127 117.8(7) . . ?
C128 C127 C126 120.5(8) . . ?
C128 C127 C130 120.7(8) . . ?
C126 C127 C130 118.8(7) . . ?
C127 C128 C124 123.3(7) . . ?
F20B C129 F21B 113.6(9) . . ?
F19A C129 F20A 114.4(17) . . ?
F19A C129 F21A 111.7(12) . . ?
F20A C129 F21A 93.2(10) . . ?
F19A C129 C125 118.5(12) . . ?
F20B C129 C125 119.2(10) . . ?
F21B C129 C125 115.1(12) . . ?
F20A C129 C125 109.6(10) . . ?
F21A C129 C125 106.2(12) . . ?
F20B C129 F19B 98.5(13) . . ?
F21B C129 F19B 96.0(10) . . ?
C125 C129 F19B 110.1(9) . . ?
F23B C130 F22B 114.3(11) . . ?
F22A C130 F24A 107.0(8) . . ?
F23B C130 F24B 111.6(10) . . ?
F22B C130 F24B 102.4(9) . . ?
F22A C130 F23A 101.2(8) . . ?
F24A C130 F23A 100.0(9) . . ?
F23B C130 C127 117.6(10) . . ?
F22A C130 C127 118.8(9) . . ?
F22B C130 C127 104.4(10) . . ?
F24A C130 C127 115.0(8) . . ?
F24B C130 C127 105.0(9) . . ?
F23A C130 C127 112.4(7) . . ?
C124 B1 C108 111.8(6) . . ?
C124 B1 C116 113.0(5) . . ?
C108 B1 C116 105.3(5) . . ?
C124 B1 C100 103.0(5) . . ?
C108 B1 C100 112.8(5) . . ?
C116 B1 C100 111.1(6) . . ?
C1 O1 Ni1 119.7(5) . . ?
C1 O1 Cs1B 90.8(4) . . ?
Ni1 O1 Cs1B 97.8(2) . . ?
C1 O1 Cs1A 88.0(4) . . ?
Ni1 O1 Cs1A 96.0(2) . . ?
C8 O2 C9 110.0(7) . . ?
C8 O2 Cs1B 116.4(5) . . ?
C9 O2 Cs1B 118.2(6) . . ?
C8 O2 Cs1A 115.7(4) . . ?
C9 O2 Cs1A 121.3(6) . . ?
C17 O6 C22 117.1(9) . . ?
C24 O7 C29 117.8(6) . . ?
O4A Cs1A O1 140.1(4) . . ?
O4A Cs1A C11A 48.0(4) . . ?
O1 Cs1A C11A 112.9(4) . . ?
O4A Cs1A O2 119.6(3) . . ?
O1 Cs1A O2 59.76(16) . . ?
C11A Cs1A O2 71.6(4) . . ?
O4A Cs1A O5A 52.8(4) . . ?
O1 Cs1A O5A 118.7(4) . . ?
C11A Cs1A O5A 99.9(5) . . ?
O2 Cs1A O5A 168.0(4) . . ?
O4A Cs1A O3A 71.0(4) . . ?
O1 Cs1A O3A 88.0(4) . . ?
C11A Cs1A O3A 25.5(3) . . ?
O2 Cs1A O3A 50.8(3) . . ?
O5A Cs1A O3A 118.5(4) . . ?
O4A Cs1A C1_1 79.3(4) . . ?
O1 Cs1A C1_1 140.5(2) . . ?
C11A Cs1A C1_1 92.0(5) . . ?
O2 Cs1A C1_1 104.2(2) . . ?
O5A Cs1A C1_1 84.1(5) . . ?
O3A Cs1A C1_1 109.9(4) . . ?
O4A Cs1A C6_1 102.0(4) . . ?
O1 Cs1A C6_1 117.8(2) . . ?
C11A Cs1A C6_1 110.0(5) . . ?
O2 Cs1A C6_1 95.8(2) . . ?
O5A Cs1A C6_1 95.0(5) . . ?
O3A Cs1A C6_1 121.2(4) . . ?
C1_1 Cs1A C6_1 22.98(18) . . ?
O4A Cs1A C2_1 70.3(4) . . ?
O1 Cs1A C2_1 144.0(2) . . ?
C11A Cs1A C2_1 70.3(5) . . ?
O2 Cs1A C2_1 90.3(2) . . ?
O5A Cs1A C2_1 94.7(4) . . ?
O3A Cs1A C2_1 87.1(4) . . ?
C1_1 Cs1A C2_1 22.79(18) . . ?
C6_1 Cs1A C2_1 40.3(2) . . ?
O4A Cs1A C3_1 85.1(4) . . ?
O1 Cs1A C3_1 122.9(2) . . ?
C11A Cs1A C3_1 67.3(5) . . ?
O2 Cs1A C3_1 68.1(2) . . ?
O5A Cs1A C3_1 117.1(4) . . ?
O3A Cs1A C3_1 75.7(4) . . ?
C1_1 Cs1A C3_1 39.1(2) . . ?
C6_1 Cs1A C3_1 45.6(3) . . ?
C2_1 Cs1A C3_1 22.45(17) . . ?
O4A Cs1A C5_1 116.5(4) . . ?
O1 Cs1A C5_1 101.9(2) . . ?
C11A Cs1A C5_1 106.1(5) . . ?
O2 Cs1A C5_1 74.07(19) . . ?
O5A Cs1A C5_1 117.1(5) . . ?
O3A Cs1A C5_1 108.0(3) . . ?
C1_1 Cs1A C5_1 39.7(2) . . ?
C6_1 Cs1A C5_1 22.21(17) . . ?
C2_1 Cs1A C5_1 46.7(2) . . ?
C3_1 Cs1A C5_1 39.4(2) . . ?
O4A Cs1A C4_1 107.3(4) . . ?
O1 Cs1A C4_1 104.5(2) . . ?
C11A Cs1A C4_1 85.2(5) . . ?
O2 Cs1A C4_1 59.7(2) . . ?
O5A Cs1A C4_1 129.3(5) . . ?
O3A Cs1A C4_1 86.2(3) . . ?
C1_1 Cs1A C4_1 45.2(2) . . ?
C6_1 Cs1A C4_1 38.5(2) . . ?
C2_1 Cs1A C4_1 39.6(2) . . ?
C3_1 Cs1A C4_1 22.36(17) . . ?
C5_1 Cs1A C4_1 21.98(17) . . ?
C11A O3A C10 110.9(17) . . ?
C11A O3A Cs1A 72.6(14) . . ?
C10 O3A Cs1A 109.6(11) . . ?
O3A C11A C12A 142(3) . . ?
O3A C11A Cs1A 81.9(14) . . ?
C12A C11A Cs1A 92.1(15) . . ?
O4A C12A C11A 121(2) . . ?
C13A O4A C12A 139.9(19) . . ?
C13A O4A Cs1A 119.2(14) . . ?
C12A O4A Cs1A 96.2(12) . . ?
O4A C13A C14A 120(2) . . ?
O4A C13A Cs1A 44.1(11) . . ?
C14A C13A Cs1A 79.4(13) . . ?
O5A C14A C13A 111(2) . . ?
C14A O5A C15A 111(2) . . ?
C14A O5A Cs1A 110.9(16) . . ?
C15A O5A Cs1A 110.0(15) . . ?
O4B Cs1B O1 124.8(4) . . ?
O4B Cs1B O2 110.7(4) . . ?
O1 Cs1B O2 63.52(17) . . ?
O4B Cs1B O5B 53.6(5) . . ?
O1 Cs1B O5B 115.5(4) . . ?
O2 Cs1B O5B 161.8(4) . . ?
O4B Cs1B O3B 57.5(4) . . ?
O1 Cs1B O3B 104.4(4) . . ?
O2 Cs1B O3B 54.8(3) . . ?
O5B Cs1B O3B 111.0(4) . . ?
O4B Cs1B C3_1 95.9(4) . . ?
O1 Cs1B C3_1 125.6(2) . . ?
O2 Cs1B C3_1 69.4(2) . . ?
O5B Cs1B C3_1 117.8(4) . . ?
O3B Cs1B C3_1 65.9(4) . . ?
O4B Cs1B C2_1 86.3(4) . . ?
O1 Cs1B C2_1 144.4(2) . . ?
O2 Cs1B C2_1 91.1(2) . . ?
O5B Cs1B C2_1 96.4(4) . . ?
O3B Cs1B C2_1 76.4(4) . . ?
C3_1 Cs1B C2_1 21.88(17) . . ?
O4B Cs1B C4_1 117.6(4) . . ?
O1 Cs1B C4_1 106.1(2) . . ?
O2 Cs1B C4_1 60.5(2) . . ?
O5B Cs1B C4_1 132.4(4) . . ?
O3B Cs1B C4_1 78.4(4) . . ?
C3_1 Cs1B C4_1 21.98(17) . . ?
C2_1 Cs1B C4_1 38.5(2) . . ?
O4B Cs1B C1_1 98.4(4) . . ?
O1 Cs1B C1_1 136.8(2) . . ?
O2 Cs1B C1_1 103.5(2) . . ?
O5B Cs1B C1_1 89.2(4) . . ?
O3B Cs1B C1_1 98.1(4) . . ?
C3_1 Cs1B C1_1 37.6(2) . . ?
C2_1 Cs1B C1_1 21.68(17) . . ?
C4_1 Cs1B C1_1 43.4(2) . . ?
O4B Cs1B C6_1 119.9(4) . . ?
O1 Cs1B C6_1 115.2(2) . . ?
O2 Cs1B C6_1 95.0(2) . . ?
O5B Cs1B C6_1 101.2(4) . . ?
O3B Cs1B C6_1 109.7(4) . . ?
C3_1 Cs1B C6_1 43.7(3) . . ?
C2_1 Cs1B C6_1 38.3(2) . . ?
C4_1 Cs1B C6_1 37.0(2) . . ?
C1_1 Cs1B C6_1 21.59(16) . . ?
O4B Cs1B C5_1 131.1(4) . . ?
O1 Cs1B C5_1 101.5(2) . . ?
O2 Cs1B C5_1 74.2(2) . . ?
O5B Cs1B C5_1 122.4(4) . . ?
O3B Cs1B C5_1 99.7(4) . . ?
C3_1 Cs1B C5_1 38.2(2) . . ?
C2_1 Cs1B C5_1 44.9(2) . . ?
C4_1 Cs1B C5_1 21.31(17) . . ?
C1_1 Cs1B C5_1 37.7(2) . . ?
C6_1 Cs1B C5_1 21.16(16) . . ?
O4B Cs1B Ni1 110.5(4) . . ?
O1 Cs1B Ni1 30.41(11) . . ?
O2 Cs1B Ni1 93.35(14) . . ?
O5B Cs1B Ni1 85.3(4) . . ?
O3B Cs1B Ni1 122.0(4) . . ?
C3_1 Cs1B Ni1 152.51(19) . . ?
C2_1 Cs1B Ni1 159.6(2) . . ?
C4_1 Cs1B Ni1 130.65(18) . . ?
C1_1 Cs1B Ni1 138.79(19) . . ?
C6_1 Cs1B Ni1 121.41(19) . . ?
C5_1 Cs1B Ni1 117.87(19) . . ?
C10 O3B C11B 134.4(19) . . ?
C10 O3B Cs1B 115.6(11) . . ?
C11B O3B Cs1B 110.0(14) . . ?
O3B C11B C12B 119(2) . . ?
O4B C12B C11B 106(2) . . ?
O4B C12B Cs1B 42.1(10) . . ?
C11B C12B Cs1B 77.5(13) . . ?
C13B O4B C12B 112.5(18) . . ?
C13B O4B Cs1B 116.8(14) . . ?
C12B O4B Cs1B 118.7(13) . . ?
O4B C13B C14B 114(2) . . ?
O5B C14B C13B 109(2) . . ?
O5B C14B Cs1B 43.7(12) . . ?
C13B C14B Cs1B 73.9(12) . . ?
C14B O5B C15B 116(2) . . ?
C14B O5B Cs1B 119.1(16) . . ?
C15B O5B Cs1B 116.5(15) . . ?
C6 P1 C23 104.2(3) . . ?
C6 P1 C16 104.3(3) . . ?
C23 P1 C16 105.5(4) . . ?
C6 P1 Ni1 99.2(2) . . ?
C23 P1 Ni1 121.2(2) . . ?
C16 P1 Ni1 119.7(3) . . ?
C36 Ni1 O1 174.3(4) . . ?
C36 Ni1 P1 97.5(3) . . ?
O1 Ni1 P1 86.98(16) . . ?
C36 Ni1 P2A 90.6(4) . . ?
O1 Ni1 P2A 85.62(19) . . ?
P1 Ni1 P2A 166.53(15) . . ?
C36 Ni1 P2B 80.0(4) . . ?
O1 Ni1 P2B 94.8(3) . . ?
P1 Ni1 P2B 167.0(3) . . ?
C36 Ni1 Cs1B 124.5(3) . . ?
O1 Ni1 Cs1B 51.75(19) . . ?
P1 Ni1 Cs1B 89.73(8) . . ?
P2B Ni1 Cs1B 81.4(3) . . ?
C36 Ni1 Cs1A 122.5(3) . . ?
O1 Ni1 Cs1A 54.11(19) . . ?
P1 Ni1 Cs1A 86.35(8) . . ?
P2A Ni1 Cs1A 98.34(13) . . ?
C37A P2A C38A 103.9(6) . . ?
C37A P2A C39A 102.6(6) . . ?
C38A P2A C39A 100.4(6) . . ?
C37A P2A Ni1 121.5(5) . . ?
C38A P2A Ni1 112.4(5) . . ?
C39A P2A Ni1 113.6(5) . . ?
C39B P2B C37B 105.1(9) . . ?
C39B P2B C38B 105.2(9) . . ?
C37B P2B C38B 103.8(9) . . ?
C39B P2B Ni1 118.3(10) . . ?
C37B P2B Ni1 114.8(11) . . ?
C38B P2B Ni1 108.3(10) . . ?
C2_1 C1_1 C6_1 121.7(9) . . ?
C2_1 C1_1 Cs1A 80.4(5) . . ?
C6_1 C1_1 Cs1A 79.9(6) . . ?
C2_1 C1_1 Cs1B 77.5(5) . . ?
C6_1 C1_1 Cs1B 80.8(6) . . ?
C1_1 C2_1 C3_1 117.3(9) . . ?
C1_1 C2_1 Cs1A 76.8(5) . . ?
C3_1 C2_1 Cs1A 81.6(5) . . ?
C1_1 C2_1 Cs1B 80.9(5) . . ?
C3_1 C2_1 Cs1B 78.8(5) . . ?
C2_1 C3_1 C4_1 120.7(9) . . ?
C2_1 C3_1 Cs1A 75.9(5) . . ?
C4_1 C3_1 Cs1A 80.2(6) . . ?
C2_1 C3_1 Cs1B 79.3(5) . . ?
C4_1 C3_1 Cs1B 80.7(6) . . ?
C5_1 C4_1 C3_1 121.8(9) . . ?
C5_1 C4_1 Cs1A 78.9(6) . . ?
C3_1 C4_1 Cs1A 77.4(6) . . ?
C5_1 C4_1 Cs1B 82.5(6) . . ?
C3_1 C4_1 Cs1B 77.3(6) . . ?
C6_1 C5_1 C4_1 117.3(9) . . ?
C6_1 C5_1 Cs1A 74.4(7) . . ?
C4_1 C5_1 Cs1A 79.2(7) . . ?
C6_1 C5_1 Cs1B 78.1(7) . . ?
C4_1 C5_1 Cs1B 76.1(7) . . ?
C5_1 C6_1 C1_1 121.2(9) . . ?
C5_1 C6_1 Cs1A 83.4(7) . . ?
C1_1 C6_1 Cs1A 77.1(6) . . ?
C5_1 C6_1 Cs1B 80.7(7) . . ?
C1_1 C6_1 Cs1B 77.6(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
C1 O1 1.331(9) . ?
C1 C6 1.381(10) . ?
C1 C2 1.421(10) . ?
C2 C3 1.393(11) . ?
C2 C8 1.484(12) . ?
C2 Cs1A 3.798(9) . ?
C3 C4 1.374(12) . ?
C4 C5 1.374(10) . ?
C4 C7 1.531(11) . ?
C5 C6 1.399(10) . ?
C6 P1 1.805(6) . ?
C6 Cs1A 3.903(8) . ?
C8 O2 1.412(11) . ?
C8 Cs1B 3.884(10) . ?
C400 F17B 1.238(15) . ?
C400 F18A 1.257(14) . ?
C400 F16A 1.273(15) . ?
C400 F16B 1.313(15) . ?
C400 F17A 1.469(15) . ?
C400 C120 1.504(12) . ?
C400 F18B 1.537(17) . ?
C9 O2 1.428(10) . ?
C9 C10 1.478(14) . ?
C10 O3B 1.256(15) . ?
C10 O3A 1.472(15) . ?
C10 Cs1B 3.828(12) . ?
C16 C17 1.367(12) . ?
C16 C21 1.385(13) . ?
C16 P1 1.834(8) . ?
C17 O6 1.366(12) . ?
C17 C18 1.474(14) . ?
C18 C19 1.359(17) . ?
C19 C20 1.299(17) . ?
C20 C21 1.391(14) . ?
C22 O6 1.448(10) . ?
C23 C28 1.380(11) . ?
C23 C24 1.417(10) . ?
C23 P1 1.813(7) . ?
C24 O7 1.339(9) . ?
C24 C25 1.401(12) . ?
C25 C26 1.379(15) . ?
C26 C27 1.345(15) . ?
C27 C28 1.396(11) . ?
C28 Cs1A 3.906(10) . ?
C29 O7 1.438(9) . ?
C31 C36 1.374(13) . ?
C31 C32 1.393(13) . ?
C32 C33 1.402(17) . ?
C33 C34 1.358(18) . ?
C34 C35 1.365(16) . ?
C35 C36 1.406(14) . ?
C36 Ni1 1.903(8) . ?
C100 C101 1.400(10) . ?
C100 C105 1.401(9) . ?
C100 B1 1.644(10) . ?
C101 C102 1.372(11) . ?
C102 C103 1.413(11) . ?
C102 C106 1.492(11) . ?
C103 C104 1.371(10) . ?
C104 C105 1.392(9) . ?
C104 C107 1.487(10) . ?
C106 F1B 1.23(2) . ?
C106 F3A 1.264(12) . ?
C106 F2A 1.365(13) . ?
C106 F1A 1.396(13) . ?
C106 F2B 1.41(2) . ?
C106 F3B 1.44(2) . ?
C107 F4B 1.279(11) . ?
C107 F5B 1.300(13) . ?
C107 F6A 1.319(11) . ?
C107 F5A 1.329(13) . ?
C107 F4A 1.415(12) . ?
C107 F6B 1.426(12) . ?
C108 C113 1.388(9) . ?
C108 C109 1.406(9) . ?
C108 B1 1.639(10) . ?
C109 C110 1.381(10) . ?
C110 C111 1.374(10) . ?
C110 C114 1.497(10) . ?
C111 C112 1.393(10) . ?
C112 C113 1.383(9) . ?
C112 C115 1.475(11) . ?
C114 F9B 1.280(12) . ?
C114 F7A 1.289(15) . ?
C114 F8B 1.350(13) . ?
C114 F8A 1.365(16) . ?
C114 F7B 1.399(13) . ?
C114 F9A 1.417(16) . ?
C115 F11B 1.175(14) . ?
C115 F12A 1.281(12) . ?
C115 F10A 1.363(12) . ?
C115 F11A 1.369(13) . ?
C115 F12B 1.405(17) . ?
C115 F10B 1.427(16) . ?
C116 C117 1.396(10) . ?
C116 C121 1.406(10) . ?
C116 B1 1.644(10) . ?
C117 C118 1.391(10) . ?
C118 C119 1.398(11) . ?
C118 C122 1.490(11) . ?
C119 C120 1.361(11) . ?
C120 C121 1.383(10) . ?
C122 F14B 1.20(2) . ?
C122 F13A 1.279(14) . ?
C122 F15A 1.351(14) . ?
C122 F15B 1.35(2) . ?
C122 F14A 1.424(15) . ?
C122 F13B 1.46(2) . ?
C123 C125 1.391(12) . ?
C123 C124 1.394(10) . ?
C124 C128 1.407(10) . ?
C124 B1 1.631(10) . ?
C125 C126 1.383(14) . ?
C125 C129 1.488(14) . ?
C126 C127 1.390(13) . ?
C127 C128 1.372(10) . ?
C127 C130 1.485(14) . ?
C129 F19A 1.096(17) . ?
C129 F20B 1.243(16) . ?
C129 F21B 1.326(15) . ?
C129 F20A 1.44(2) . ?
C129 F21A 1.49(2) . ?
C129 F19B 1.530(19) . ?
C130 F23B 1.260(12) . ?
C130 F22A 1.317(10) . ?
C130 F22B 1.342(12) . ?
C130 F24A 1.355(10) . ?
C130 F24B 1.366(11) . ?
C130 F23A 1.397(11) . ?
O1 Ni1 1.920(5) . ?
O1 Cs1B 2.979(7) . ?
O1 Cs1A 3.120(7) . ?
O2 Cs1B 3.045(7) . ?
O2 Cs1A 3.243(8) . ?
Cs1A O4A 3.118(17) . ?
Cs1A C11A 3.19(3) . ?
Cs1A O5A 3.26(2) . ?
Cs1A O3A 3.31(2) . ?
Cs1A C1_1 3.433(11) . ?
Cs1A C6_1 3.468(12) . ?
Cs1A C2_1 3.475(10) . ?
Cs1A C3_1 3.545(10) . ?
Cs1A C5_1 3.576(12) . ?
Cs1A C4_1 3.580(11) . ?
O3A C11A 1.438(15) . ?
C11A C12A 1.499(18) . ?
C12A O4A 1.446(16) . ?
O4A C13A 1.291(17) . ?
C13A C14A 1.483(19) . ?
C14A O5A 1.314(17) . ?
O5A C15A 1.40(3) . ?
Cs1B O4B 2.972(17) . ?
Cs1B O5B 3.063(19) . ?
Cs1B O3B 3.114(19) . ?
Cs1B C3_1 3.601(10) . ?
Cs1B C2_1 3.608(9) . ?
Cs1B C4_1 3.643(11) . ?
Cs1B C1_1 3.649(10) . ?
Cs1B C6_1 3.689(12) . ?
Cs1B C5_1 3.721(12) . ?
Cs1B Ni1 3.758(4) . ?
O3B C11B 1.427(16) . ?
C11B C12B 1.475(18) . ?
C12B O4B 1.452(16) . ?
O4B C13B 1.298(17) . ?
C13B C14B 1.471(19) . ?
C14B O5B 1.307(16) . ?
O5B C15B 1.41(3) . ?
P1 Ni1 2.167(2) . ?
Ni1 P2A 2.191(4) . ?
Ni1 P2B 2.287(9) . ?
C37A P2A 1.795(11) . ?
C38A P2A 1.822(12) . ?
C39A P2A 1.825(12) . ?
C37B P2B 1.795(14) . ?
C38B P2B 1.796(14) . ?
C39B P2B 1.779(15) . ?
C1_1 C2_1 1.366(11) . ?
C1_1 C6_1 1.375(11) . ?
C2_1 C3_1 1.368(10) . ?
C3_1 C4_1 1.382(11) . ?
C4_1 C5_1 1.364(11) . ?
C5_1 C6_1 1.361(10) . ?
