#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:11:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709423.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_7709423
loop_
_publ_author_name
'Campanella, Anthony J.'
'Ozvat, Tyler M.'
'Zadrozny, Joseph M.'
_publ_section_title
;
 Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3341
_journal_page_last               3348
_journal_paper_doi               10.1039/d1dt02156g
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C30 H40 B2 N6 Ni O6, C H2 Cl2'
_chemical_formula_sum            'C31 H42 B2 Cl2 N6 Ni O6'
_chemical_formula_weight         745.92
_chemical_name_systematic
(1,8-bisphenyl-4,5,11,12,17,18-hexaethyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaaza-1,8-diboratabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene)-nickel
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                108.029(2)
_cell_angle_beta                 91.507(2)
_cell_angle_gamma                100.848(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7045(3)
_cell_length_b                   12.6193(5)
_cell_length_c                   16.8514(6)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.61
_cell_volume                     1721.60(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.02
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             713
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, ethyl ether'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 5130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.387(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         14029
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0407
_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)+(0.0544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                11983
_reflns_number_total             14029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02156g2.cif
_cod_data_source_block           jz113_0m_12102020_a
_cod_depositor_comments
'Adding full bibliography for 7709423--7709427.cif.'
_cod_database_code               7709423
_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_max   0.976
_shelx_estimated_absorpt_t_min   0.851
_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:
 C00R(H00A,H00B), C012(H01O,H01P), C014(H01Q,H01S), C01K(H01,H), C01T(H01H,
 H01I), C01V(H01J,H01K), C01X(H01L,H01M), C023(H02D,H02E), C024(H02Q,H02R),
 C02D(H02Z,HE), C02F(H02,HF), C02I(H02L,H02M), C02K(H6,HG), C02L(H7,HH)
2.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00Y(H00Y), C010(H010), C015(H015), C016(H016), C018(H018),
 C019(H019), C01A(H01D), C01C(H01X), C01J(H01Z), C01N(H01N), C01R(H01R),
 C01U(H01U), C01W(H3), C01Y(H01Y), C020(H020), C028(H028), C029(H029),
 C02C(H02Y), C02G(H4)
2.c Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01B(H01T,H01V,H01W), C01M(H1,HA,HB), C01O(H01E,H01F,
 H01G), C01S(H2,HC,HD), C022(H02A,H02B,H02C), C025(H02S,H02T,H02U), C026(H02F,
 H02G,H02H), C02A(H02V,H02W,H02X), C02E(H02I,H02J,H02K), C02N(H02N,H02O,H02P),
 C02O(H5,HI,HJ)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.35249(6) 0.48870(4) 0.75569(3) 0.01097(15) Uani 1 1 d . . . . .
Ni02 Ni 0.68914(6) 0.48180(4) 0.25485(3) 0.01152(15) Uani 1 1 d . . . . .
Cl2 Cl 0.4077(2) -0.05230(14) 0.27204(10) 0.0417(4) Uani 1 1 d . . . . .
Cl Cl 0.8533(2) 0.96091(15) 0.76836(10) 0.0441(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5762(2) 1.05332(15) 0.74971(11) 0.0458(5) Uani 1 1 d . . . . .
Cl3 Cl 0.1354(2) 0.04427(15) 0.25339(11) 0.0440(4) Uani 1 1 d . . . . .
O007 O 0.3343(4) 0.6999(3) 0.7148(2) 0.0150(8) Uani 1 1 d . . . . .
O008 O 0.8365(4) 0.6877(3) 0.2138(2) 0.0163(8) Uani 1 1 d . . . . .
O009 O 0.7382(4) 0.4586(3) 0.4235(2) 0.0139(8) Uani 1 1 d . . . . .
O00A O 0.5505(4) 0.6076(3) 0.6542(2) 0.0163(8) Uani 1 1 d . . . . .
O00B O 0.7823(4) 0.5085(3) 0.0923(2) 0.0162(8) Uani 1 1 d . . . . .
O00C O 0.2740(4) 0.5210(3) 0.5932(2) 0.0154(8) Uani 1 1 d . . . . .
O00D O 0.4744(4) 0.3467(3) 0.8440(2) 0.0147(8) Uani 1 1 d . . . . .
O00E O 0.5638(4) 0.6025(3) 0.1490(2) 0.0168(8) Uani 1 1 d . . . . .
O00F O 0.2898(4) 0.4622(3) 0.9215(2) 0.0147(8) Uani 1 1 d . . . . .
O00G O 0.4828(4) 0.3473(3) 0.3425(2) 0.0158(8) Uani 1 1 d . . . . .
O00H O 0.1891(4) 0.2882(3) 0.8005(2) 0.0161(8) Uani 1 1 d . . . . .
N00I N 0.4873(5) 0.4066(4) 0.2856(3) 0.0157(10) Uani 1 1 d . . . . .
N00J N 0.1915(5) 0.3465(4) 0.7438(3) 0.0143(10) Uani 1 1 d . . . . .
N00K N 0.3082(5) 0.5379(4) 0.8766(3) 0.0127(9) Uani 1 1 d . . . . .
N00L N 0.8301(5) 0.6325(4) 0.2728(3) 0.0139(10) Uani 1 1 d . . . . .
N00M N 0.7599(5) 0.3358(4) 0.2465(3) 0.0151(10) Uani 1 1 d . . . . .
O1 O 0.7297(4) 0.2806(3) 0.3046(2) 0.0159(8) Uani 1 1 d . . . . .
N00O N 0.7647(5) 0.5323(4) 0.3767(3) 0.0136(10) Uani 1 1 d . . . . .
N00P N 0.3065(5) 0.6428(4) 0.7737(3) 0.0142(10) Uani 1 1 d . . . . .
N00Q N 0.5076(5) 0.4085(4) 0.7899(3) 0.0155(10) Uani 1 1 d . . . . .
C00R C 0.0165(6) 0.1734(5) 0.6489(3) 0.0181(12) Uani 1 1 d . . . . .
H00A H -0.062028 0.159552 0.601288 0.022 Uiso 1 1 calc R U . . .
H00B H -0.040568 0.163964 0.697125 0.022 Uiso 1 1 calc R U . . .
N00S N 0.2488(5) 0.4478(4) 0.6392(3) 0.0134(10) Uani 1 1 d . . . . .
C00T C 0.6649(6) 0.1698(5) 0.4288(4) 0.0165(12) Uani 1 1 d . . . . .
H00T H 0.719533 0.140111 0.381566 0.020 Uiso 1 1 calc R U . . .
C00U C 0.1127(6) 0.2930(4) 0.6717(3) 0.0135(11) Uani 1 1 d . . . . .
N00V N 0.5276(5) 0.5402(4) 0.2031(3) 0.0136(10) Uani 1 1 d . . . . .
N00W N 0.7628(5) 0.4356(4) 0.1396(3) 0.0149(10) Uani 1 1 d . . . . .
C00X C 0.4077(6) 0.6997(5) 0.5710(4) 0.0145(12) Uani 1 1 d . . . . .
C00Y C 0.2592(7) 0.1378(5) 1.0426(4) 0.0199(12) Uani 1 1 d . . . . .
H00Y H 0.247121 0.093566 1.079439 0.024 Uiso 1 1 calc R U . . .
N00Z N 0.5482(5) 0.5428(4) 0.7073(3) 0.0133(9) Uani 1 1 d . . . . .
C010 C 0.1803(6) 0.1683(5) 0.9153(4) 0.0180(12) Uani 1 1 d . . . . .
H010 H 0.114182 0.143040 0.864510 0.022 Uiso 1 1 calc R U . . .
C011 C 0.8009(6) 0.2791(5) 0.1746(3) 0.0134(11) Uani 1 1 d . . . . .
C012 C 0.9818(6) 0.8115(4) 0.3699(3) 0.0173(12) Uani 1 1 d . . . . .
H01O H 1.047597 0.820641 0.324487 0.021 Uiso 1 1 calc R U . . .
H01P H 1.052205 0.830365 0.421611 0.021 Uiso 1 1 calc R U . . .
C013 C 0.2921(6) 0.2693(5) 0.9340(3) 0.0148(12) Uani 1 1 d . . . . .
C014 C 0.9009(6) 0.3096(5) 0.0363(3) 0.0182(12) Uani 1 1 d . . . . .
H01Q H 0.986432 0.272121 0.046025 0.022 Uiso 1 1 calc R U . . .
H01S H 0.948707 0.378119 0.021818 0.022 Uiso 1 1 calc R U . . .
C015 C 0.3629(7) 0.8564(5) 0.5243(4) 0.0206(12) Uani 1 1 d . . . . .
H015 H 0.324322 0.924475 0.534083 0.025 Uiso 1 1 calc R U . . .
C016 C 0.4291(6) 0.8122(5) 0.4502(4) 0.0210(13) Uani 1 1 d . . . . .
H016 H 0.436150 0.850218 0.409357 0.025 Uiso 1 1 calc R U . . .
C017 C 0.4352(7) 0.9024(5) 0.8964(4) 0.0263(14) Uani 1 1 d . . . . .
H01A H 0.497302 0.887980 0.847995 0.039 Uiso 1 1 calc R U . . .
H01B H 0.487702 0.886527 0.942371 0.039 Uiso 1 1 calc R U . . .
H01C H 0.425216 0.982316 0.914572 0.039 Uiso 1 1 calc R U . . .
C018 C 0.8983(7) 0.8577(5) 0.0357(4) 0.0212(13) Uani 1 1 d . . . . .
H018 H 0.974025 0.927154 0.050874 0.025 Uiso 1 1 calc R U . . .
C019 C 0.8729(7) 0.7962(5) 0.0917(4) 0.0192(13) Uani 1 1 d . . . . .
H019 H 0.931529 0.824493 0.144986 0.023 Uiso 1 1 calc R U . . .
C01A C 0.1629(7) 0.1035(5) 0.9688(4) 0.0199(13) Uani 1 1 d . . . . .
H01D H 0.084723 0.035461 0.954780 0.024 Uiso 1 1 calc R U . . .
C01B C 0.8686(8) 0.8938(5) 0.3841(4) 0.0320(15) Uani 1 1 d . . . . .
H01T H 0.805493 0.879927 0.331438 0.048 Uiso 1 1 calc R U . . .
H01V H 0.928790 0.972441 0.403116 0.048 Uiso 1 1 calc R U . . .
H01W H 0.799103 0.881697 0.426654 0.048 Uiso 1 1 calc R U . . .
C01C C 0.5070(6) 0.2544(5) 0.5676(3) 0.0190(12) Uani 1 1 d . . . . .
H01X H 0.452743 0.283624 0.615092 0.023 Uiso 1 1 calc R U . . .
C01D C 0.6160(6) 0.2719(5) 0.4392(3) 0.0137(12) Uani 1 1 d . . . . .
C01E C 0.8946(6) 0.6904(4) 0.3470(3) 0.0149(12) Uani 1 1 d . . . . .
C01F C 0.2797(6) 0.7015(5) 0.8473(3) 0.0143(11) Uani 1 1 d . . . . .
C01G C 0.8215(6) 0.3456(5) 0.1156(3) 0.0145(11) Uani 1 1 d . . . . .
C01H C 0.8711(6) 0.6242(4) 0.4067(3) 0.0128(11) Uani 1 1 d . . . . .
C01I C 0.7620(6) 0.6932(5) 0.0708(4) 0.0147(12) Uani 1 1 d . . . . .
C01J C 0.5357(6) 0.3135(5) 0.5102(3) 0.0179(12) Uani 1 1 d . . . . .
H01Z H 0.500634 0.382754 0.518982 0.021 Uiso 1 1 calc R U . . .
C01K C 0.8192(6) 0.1579(5) 0.1535(3) 0.0195(12) Uani 1 1 d . . . . .
H01 H 0.870957 0.147551 0.202854 0.023 Uiso 1 1 calc R U . . .
H H 0.887514 0.140993 0.107122 0.023 Uiso 1 1 calc R U . . .
C01L C 0.2616(6) 0.6318(5) 0.9057(3) 0.0143(11) Uani 1 1 d . . . . .
C01M C 0.7878(7) 0.2278(5) -0.0378(4) 0.0263(14) Uani 1 1 d . . . . .
H1 H 0.843930 0.210552 -0.088375 0.039 Uiso 1 1 calc R U . . .
HA H 0.700813 0.263389 -0.046557 0.039 Uiso 1 1 calc R U . . .
HB H 0.746430 0.157207 -0.025701 0.039 Uiso 1 1 calc R U . . .
C01N C 0.4731(7) 0.6573(5) 0.4958(4) 0.0177(12) Uani 1 1 d . . . . .
H01N H 0.510677 0.588691 0.485153 0.021 Uiso 1 1 calc R U . . .
C01O C 0.0866(7) 0.2485(5) 0.4598(4) 0.0269(13) Uani 1 1 d . . . . .
H01E H 0.020148 0.236284 0.408580 0.040 Uiso 1 1 calc R U . . .
H01F H 0.081656 0.175709 0.470099 0.040 Uiso 1 1 calc R U . . .
H01G H 0.195391 0.280288 0.453096 0.040 Uiso 1 1 calc R U . . .
C01P C 0.3574(6) 0.4253(4) 0.2606(3) 0.0157(10) Uani 1 1 d . . . . .
C01Q C 0.6477(6) 0.4246(4) 0.7671(3) 0.0156(10) Uani 1 1 d . . . . .
C01R C 0.4845(7) 0.7130(5) 0.4360(4) 0.0239(13) Uani 1 1 d . . . . .
H01R H 0.530414 0.682772 0.385475 0.029 Uiso 1 1 calc R U . . .
C01S C 0.6603(7) 0.0742(5) 0.1278(4) 0.0282(14) Uani 1 1 d . . . . .
H2 H 0.611697 0.081021 0.076957 0.042 Uiso 1 1 calc R U . . .
HC H 0.591538 0.091928 0.173109 0.042 Uiso 1 1 calc R U . . .
HD H 0.676235 -0.003672 0.116863 0.042 Uiso 1 1 calc R U . . .
C01T C 0.2717(7) 0.8252(4) 0.8721(3) 0.0191(12) Uani 1 1 d . . . . .
H01H H 0.207082 0.843344 0.920048 0.023 Uiso 1 1 calc R U . . .
H01I H 0.220034 0.840057 0.824737 0.023 Uiso 1 1 calc R U . . .
C01U C 0.3878(7) 0.3017(5) 1.0089(3) 0.0183(12) Uani 1 1 d . . . . .
H01U H 0.465270 0.370218 1.023769 0.022 Uiso 1 1 calc R U . . .
C01V C 0.0284(6) 0.3315(5) 0.5339(3) 0.0188(12) Uani 1 1 d . . . . .
H01J H 0.023400 0.402032 0.520663 0.023 Uiso 1 1 calc R U . . .
H01K H -0.079219 0.297025 0.542434 0.023 Uiso 1 1 calc R U . . .
C01W C 0.5570(7) 0.1539(5) 0.5556(4) 0.0211(13) Uani 1 1 d . . . . .
H3 H 0.537872 0.114225 0.595105 0.025 Uiso 1 1 calc R U . . .
C01X C 0.1893(7) 0.6703(5) 0.9867(3) 0.0193(12) Uani 1 1 d . . . . .
H01L H 0.153189 0.603631 1.005701 0.023 Uiso 1 1 calc R U . . .
H01M H 0.095990 0.700419 0.976960 0.023 Uiso 1 1 calc R U . . .
C01Y C 0.3726(7) 0.2361(5) 1.0625(4) 0.0237(13) Uani 1 1 d . . . . .
H01Y H 0.440337 0.259368 1.112620 0.028 Uiso 1 1 calc R U . . .
C01Z C 0.1326(6) 0.3615(5) 0.6135(3) 0.0147(11) Uani 1 1 d . . . . .
C020 C 0.3531(7) 0.8005(5) 0.5844(4) 0.0176(12) Uani 1 1 d . . . . .
H020 H 0.308611 0.831607 0.635111 0.021 Uiso 1 1 calc R U . . .
C021 C 0.6689(5) 0.4998(4) 0.7137(3) 0.0146(10) Uani 1 1 d . . . . .
C022 C 0.3018(8) 0.7621(5) 1.0564(4) 0.0276(14) Uani 1 1 d . . . . .
H02A H 0.341695 0.827152 1.037315 0.041 Uiso 1 1 calc R U . . .
H02B H 0.389964 0.730692 1.070132 0.041 Uiso 1 1 calc R U . . .
H02C H 0.245804 0.787095 1.106333 0.041 Uiso 1 1 calc R U . . .
C023 C 0.7755(6) 0.3717(4) 0.7905(3) 0.0184(11) Uani 1 1 d . . . . .
H02D H 0.838275 0.349841 0.742154 0.022 Uiso 1 1 calc R U . . .
H02E H 0.726815 0.301288 0.802303 0.022 Uiso 1 1 calc R U . . .
C024 C 0.9643(6) 0.6611(5) 0.4898(3) 0.0199(12) Uani 1 1 d . . . . .
H02Q H 1.074618 0.693315 0.483802 0.024 Uiso 1 1 calc R U . . .
H02R H 0.963700 0.594053 0.508506 0.024 Uiso 1 1 calc R U . . .
C025 C 0.1473(7) 0.4566(5) 0.3607(4) 0.0297(13) Uani 1 1 d . . . . .
H02S H 0.149626 0.531172 0.353738 0.045 Uiso 1 1 calc R U . . .
H02T H 0.218812 0.465617 0.409301 0.045 Uiso 1 1 calc R U . . .
H02U H 0.040348 0.423741 0.369374 0.045 Uiso 1 1 calc R U . . .
C026 C 0.1237(7) 0.0867(5) 0.6247(4) 0.0277(14) Uani 1 1 d . . . . .
H02F H 0.173183 0.091844 0.574095 0.042 Uiso 1 1 calc R U . . .
H02G H 0.061107 0.009722 0.613937 0.042 Uiso 1 1 calc R U . . .
H02H H 0.205043 0.103393 0.670673 0.042 Uiso 1 1 calc R U . . .
C027 C 0.3816(6) 0.4983(4) 0.2051(3) 0.0160(10) Uani 1 1 d . . . . .
C028 C 0.6765(7) 0.6552(5) -0.0073(4) 0.0190(12) Uani 1 1 d . . . . .
H028 H 0.599909 0.586204 -0.022471 0.023 Uiso 1 1 calc R U . . .
C029 C 0.6357(6) 0.1101(5) 0.4858(4) 0.0207(13) Uani 1 1 d . . . . .
H029 H 0.669065 0.040264 0.477055 0.025 Uiso 1 1 calc R U . . .
C02A C 0.8986(7) 0.7504(5) 0.5562(3) 0.0266(13) Uani 1 1 d . . . . .
H02V H 0.880520 0.810300 0.533583 0.040 Uiso 1 1 calc R U . . .
H02W H 0.974049 0.783949 0.605947 0.040 Uiso 1 1 calc R U . . .
H02X H 0.799222 0.714162 0.571492 0.040 Uiso 1 1 calc R U . . .
B02B B 0.3128(7) 0.3456(6) 0.8727(4) 0.0151(14) Uani 1 1 d . . . . .
C02C C 0.8135(7) 0.8179(5) -0.0422(4) 0.0209(13) Uani 1 1 d . . . . .
H02Y H 0.831619 0.859181 -0.080721 0.025 Uiso 1 1 calc R U . . .
C02D C 0.1989(6) 0.3780(5) 0.2825(3) 0.0222(11) Uani 1 1 d . . . . .
H02Z H 0.201196 0.304158 0.291120 0.027 Uiso 1 1 calc R U . . .
HE H 0.120403 0.363356 0.234740 0.027 Uiso 1 1 calc R U . . .
C02E C 0.8838(7) 0.4493(5) 0.8658(4) 0.0284(13) Uani 1 1 d . . . . .
H02I H 0.932701 0.519186 0.854693 0.043 Uiso 1 1 calc R U . . .
H02J H 0.965543 0.410564 0.876938 0.043 Uiso 1 1 calc R U . . .
H02K H 0.823432 0.468370 0.914707 0.043 Uiso 1 1 calc R U . . .
C02F C 0.2499(6) 0.5213(5) 0.1580(4) 0.0273(13) Uani 1 1 d . . . . .
H02 H 0.157889 0.457670 0.147347 0.033 Uiso 1 1 calc R U . . .
HF H 0.282797 0.526213 0.103276 0.033 Uiso 1 1 calc R U . . .
C02G C 0.7008(7) 0.7161(5) -0.0634(4) 0.0227(13) Uani 1 1 d . . . . .
H4 H 0.640908 0.688696 -0.116306 0.027 Uiso 1 1 calc R U . . .
B02H B 0.3916(7) 0.6301(6) 0.6359(4) 0.0158(14) Uani 1 1 d . . . . .
C02I C 0.8162(6) 0.5244(5) 0.6729(4) 0.0260(13) Uani 1 1 d . . . . .
H02L H 0.788823 0.523027 0.615189 0.031 Uiso 1 1 calc R U . . .
H02M H 0.877116 0.464489 0.669449 0.031 Uiso 1 1 calc R U . . .
B02J B 0.6439(7) 0.3428(5) 0.3743(4) 0.0125(13) Uani 1 1 d . . . . .
C02K C 0.3212(8) 0.0662(6) 0.3079(4) 0.0403(17) Uani 1 1 d . . . . .
H6 H 0.391254 0.133446 0.300584 0.048 Uiso 1 1 calc R U . . .
HG H 0.308931 0.082285 0.368439 0.048 Uiso 1 1 calc R U . . .
C02L C 0.6710(8) 0.9385(6) 0.7102(4) 0.0420(17) Uani 1 1 d . . . . .
H7 H 0.688675 0.929116 0.650822 0.050 Uiso 1 1 calc R U . . .
HH H 0.602449 0.867571 0.712435 0.050 Uiso 1 1 calc R U . . .
B02M B 0.7354(7) 0.6214(5) 0.1341(4) 0.0134(13) Uani 1 1 d . . . . .
C02N C 0.9179(7) 0.6418(6) 0.7230(4) 0.0433(18) Uani 1 1 d . . . . .
H02N H 1.015723 0.654468 0.696632 0.065 Uiso 1 1 calc R U . . .
H02O H 0.942353 0.644015 0.780646 0.065 Uiso 1 1 calc R U . . .
H02P H 0.860128 0.701575 0.723464 0.065 Uiso 1 1 calc R U . . .
C02O C 0.2041(10) 0.6321(7) 0.2076(5) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.111669 0.641950 0.178369 0.084 Uiso 1 1 calc R U . . .
HI H 0.291564 0.696124 0.212916 0.084 Uiso 1 1 calc R U . . .
HJ H 0.179560 0.629620 0.263528 0.084 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'
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'
Cl Cl 0.1484 0.1585 '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
N00K Ni01 N00J 85.82(18) . . ?
N00K Ni01 N00S 141.80(18) . . ?
N00P Ni01 N00J 125.28(18) . . ?
N00P Ni01 N00K 76.87(18) . . ?
N00P Ni01 N00Q 142.37(19) . . ?
N00P Ni01 N00S 86.15(18) . . ?
N00P Ni01 N00Z 86.68(18) . . ?
N00Q Ni01 N00J 85.98(18) . . ?
N00Q Ni01 N00K 86.38(18) . . ?
N00Q Ni01 N00S 124.96(18) . . ?
N00Q Ni01 N00Z 76.80(19) . . ?
N00S Ni01 N00J 76.45(19) . . ?
N00Z Ni01 N00J 140.93(18) . . ?
N00Z Ni01 N00K 126.91(18) . . ?
N00Z Ni01 N00S 85.12(18) . . ?
N00I Ni02 N00M 85.22(19) . . ?
N00I Ni02 N00O 86.85(18) . . ?
N00I Ni02 N00V 76.76(19) . . ?
N00I Ni02 N00W 123.91(18) . . ?
N00L Ni02 N00I 143.09(19) . . ?
N00L Ni02 N00M 125.51(18) . . ?
N00L Ni02 N00O 76.67(19) . . ?
N00L Ni02 N00V 86.71(18) . . ?
N00L Ni02 N00W 86.41(19) . . ?
N00O Ni02 N00M 86.23(18) . . ?
N00O Ni02 N00W 142.46(18) . . ?
N00V Ni02 N00M 140.90(18) . . ?
N00V Ni02 N00O 126.30(17) . . ?
N00V Ni02 N00W 85.03(18) . . ?
N00W Ni02 N00M 76.68(18) . . ?
N00P O007 B02H 113.1(4) . . ?
N00L O008 B02M 114.0(4) . . ?
N00O O009 B02J 113.1(4) . . ?
N00Z O00A B02H 113.1(4) . . ?
N00W O00B B02M 113.7(4) . . ?
N00S O00C B02H 114.1(4) . . ?
N00Q O00D B02B 113.1(4) . . ?
N00V O00E B02M 113.1(4) . . ?
N00K O00F B02B 113.9(4) . . ?
N00I O00G B02J 112.7(4) . . ?
N00J O00H B02B 112.7(4) . . ?
O00G N00I Ni02 122.1(3) . . ?
C01P N00I Ni02 119.3(4) . . ?
C01P N00I O00G 118.0(4) . . ?
O00H N00J Ni01 122.4(3) . . ?
C00U N00J Ni01 118.5(4) . . ?
C00U N00J O00H 117.0(5) . . ?
O00F N00K Ni01 121.1(3) . . ?
C01L N00K Ni01 118.0(4) . . ?
C01L N00K O00F 118.9(4) . . ?
O008 N00L Ni02 122.3(3) . . ?
C01E N00L Ni02 119.0(4) . . ?
C01E N00L O008 117.4(5) . . ?
O1 N00M Ni02 122.5(3) . . ?
C011 N00M Ni02 117.6(4) . . ?
C011 N00M O1 117.8(4) . . ?
N00M O1 B02J 112.3(4) . . ?
O009 N00O Ni02 121.5(3) . . ?
C01H N00O Ni02 118.5(4) . . ?
C01H N00O O009 117.9(4) . . ?
O007 N00P Ni01 122.3(3) . . ?
C01F N00P Ni01 119.2(4) . . ?
C01F N00P O007 117.1(4) . . ?
O00D N00Q Ni01 122.1(3) . . ?
C01Q N00Q Ni01 118.8(4) . . ?
C01Q N00Q O00D 118.7(4) . . ?
H00A C00R H00B 108.1 . . ?
C00U C00R H00A 109.6 . . ?
C00U C00R H00B 109.6 . . ?
C00U C00R C026 110.1(4) . . ?
C026 C00R H00A 109.6 . . ?
C026 C00R H00B 109.6 . . ?
O00C N00S Ni01 121.9(3) . . ?
C01Z N00S Ni01 118.8(4) . . ?
C01Z N00S O00C 117.8(4) . . ?
C01D C00T H00T 119.1 . . ?
C01D C00T C029 121.8(5) . . ?
C029 C00T H00T 119.1 . . ?
N00J C00U C00R 123.5(5) . . ?
N00J C00U C01Z 112.2(5) . . ?
C01Z C00U C00R 124.3(5) . . ?
O00E N00V Ni02 122.5(3) . . ?
C027 N00V Ni02 118.4(4) . . ?
C027 N00V O00E 117.3(4) . . ?
O00B N00W Ni02 121.7(3) . . ?
C01G N00W Ni02 118.9(4) . . ?
C01G N00W O00B 118.1(4) . . ?
C01N C00X B02H 119.6(5) . . ?
C020 C00X C01N 117.6(5) . . ?
C020 C00X B02H 122.8(5) . . ?
C01A C00Y H00Y 120.2 . . ?
C01Y C00Y H00Y 120.2 . . ?
C01Y C00Y C01A 119.7(6) . . ?
O00A N00Z Ni01 122.6(3) . . ?
C021 N00Z Ni01 118.5(4) . . ?
C021 N00Z O00A 117.8(4) . . ?
C013 C010 H010 119.1 . . ?
C01A C010 H010 119.1 . . ?
C01A C010 C013 121.8(6) . . ?
N00M C011 C01G 112.8(5) . . ?
N00M C011 C01K 123.0(5) . . ?
C01G C011 C01K 124.2(5) . . ?
H01O C012 H01P 108.0 . . ?
C01B C012 H01O 109.4 . . ?
C01B C012 H01P 109.4 . . ?
C01E C012 H01O 109.4 . . ?
C01E C012 H01P 109.4 . . ?
C01E C012 C01B 111.3(5) . . ?
C010 C013 C01U 116.8(5) . . ?
C010 C013 B02B 122.3(5) . . ?
C01U C013 B02B 120.9(5) . . ?
H01Q C014 H01S 107.8 . . ?
C01G C014 H01Q 109.0 . . ?
C01G C014 H01S 109.0 . . ?
C01G C014 C01M 112.8(5) . . ?
C01M C014 H01Q 109.0 . . ?
C01M C014 H01S 109.0 . . ?
C016 C015 H015 120.0 . . ?
C016 C015 C020 119.9(5) . . ?
C020 C015 H015 120.0 . . ?
C015 C016 H016 120.1 . . ?
C01R C016 C015 119.9(6) . . ?
C01R C016 H016 120.1 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C01T C017 H01A 109.5 . . ?
C01T C017 H01B 109.5 . . ?
C01T C017 H01C 109.5 . . ?
C019 C018 H018 119.9 . . ?
C02C C018 H018 119.9 . . ?
C02C C018 C019 120.2(6) . . ?
C018 C019 H019 119.4 . . ?
C018 C019 C01I 121.1(6) . . ?
C01I C019 H019 119.4 . . ?
C00Y C01A C010 120.1(6) . . ?
C00Y C01A H01D 119.9 . . ?
C010 C01A H01D 119.9 . . ?
C012 C01B H01T 109.5 . . ?
C012 C01B H01V 109.5 . . ?
C012 C01B H01W 109.5 . . ?
H01T C01B H01V 109.5 . . ?
H01T C01B H01W 109.5 . . ?
H01V C01B H01W 109.5 . . ?
C01J C01C H01X 119.9 . . ?
C01W C01C H01X 119.9 . . ?
C01W C01C C01J 120.1(5) . . ?
C00T C01D C01J 117.5(5) . . ?
C00T C01D B02J 123.7(5) . . ?
C01J C01D B02J 118.8(5) . . ?
N00L C01E C012 123.1(5) . . ?
N00L C01E C01H 112.5(5) . . ?
C01H C01E C012 124.4(5) . . ?
N00P C01F C01L 111.6(5) . . ?
N00P C01F C01T 124.0(5) . . ?
C01T C01F C01L 124.4(5) . . ?
N00W C01G C011 112.5(5) . . ?
N00W C01G C014 124.7(5) . . ?
C011 C01G C014 122.9(5) . . ?
N00O C01H C01E 111.8(5) . . ?
N00O C01H C024 125.6(5) . . ?
C01E C01H C024 122.7(5) . . ?
C019 C01I B02M 121.2(5) . . ?
C028 C01I C019 117.9(5) . . ?
C028 C01I B02M 120.9(5) . . ?
C01C C01J C01D 121.0(5) . . ?
C01C C01J H01Z 119.5 . . ?
C01D C01J H01Z 119.5 . . ?
C011 C01K H01 109.3 . . ?
C011 C01K H 109.3 . . ?
C011 C01K C01S 111.7(5) . . ?
H01 C01K H 107.9 . . ?
C01S C01K H01 109.3 . . ?
C01S C01K H 109.3 . . ?
N00K C01L C01F 112.7(5) . . ?
N00K C01L C01X 125.9(5) . . ?
C01X C01L C01F 121.4(5) . . ?
C014 C01M H1 109.5 . . ?
C014 C01M HA 109.5 . . ?
C014 C01M HB 109.5 . . ?
H1 C01M HA 109.5 . . ?
H1 C01M HB 109.5 . . ?
HA C01M HB 109.5 . . ?
C00X C01N H01N 119.2 . . ?
C01R C01N C00X 121.7(6) . . ?
C01R C01N H01N 119.2 . . ?
H01E C01O H01F 109.5 . . ?
H01E C01O H01G 109.5 . . ?
H01F C01O H01G 109.5 . . ?
C01V C01O H01E 109.5 . . ?
C01V C01O H01F 109.5 . . ?
C01V C01O H01G 109.5 . . ?
N00I C01P C027 112.1(4) . . ?
N00I C01P C02D 124.4(5) . . ?
C027 C01P C02D 123.5(4) . . ?
N00Q C01Q C021 112.6(4) . . ?
N00Q C01Q C023 123.8(5) . . ?
C021 C01Q C023 123.5(4) . . ?
C016 C01R C01N 119.8(6) . . ?
C016 C01R H01R 120.1 . . ?
C01N C01R H01R 120.1 . . ?
C01K C01S H2 109.5 . . ?
C01K C01S HC 109.5 . . ?
C01K C01S HD 109.5 . . ?
H2 C01S HC 109.5 . . ?
H2 C01S HD 109.5 . . ?
HC C01S HD 109.5 . . ?
C017 C01T H01H 109.3 . . ?
C017 C01T H01I 109.3 . . ?
C01F C01T C017 111.7(5) . . ?
C01F C01T H01H 109.3 . . ?
C01F C01T H01I 109.3 . . ?
H01H C01T H01I 107.9 . . ?
C013 C01U H01U 119.1 . . ?
C01Y C01U C013 121.7(6) . . ?
C01Y C01U H01U 119.1 . . ?
C01O C01V H01J 109.1 . . ?
C01O C01V H01K 109.1 . . ?
H01J C01V H01K 107.8 . . ?
C01Z C01V C01O 112.4(5) . . ?
C01Z C01V H01J 109.1 . . ?
C01Z C01V H01K 109.1 . . ?
C01C C01W H3 119.9 . . ?
C01C C01W C029 120.2(6) . . ?
C029 C01W H3 119.9 . . ?
C01L C01X H01L 108.9 . . ?
C01L C01X H01M 108.9 . . ?
C01L C01X C022 113.5(5) . . ?
H01L C01X H01M 107.7 . . ?
C022 C01X H01L 108.9 . . ?
C022 C01X H01M 108.9 . . ?
C00Y C01Y C01U 119.8(6) . . ?
C00Y C01Y H01Y 120.1 . . ?
C01U C01Y H01Y 120.1 . . ?
N00S C01Z C00U 112.3(5) . . ?
N00S C01Z C01V 124.7(5) . . ?
C00U C01Z C01V 123.0(5) . . ?
C00X C020 C015 121.1(5) . . ?
C00X C020 H020 119.5 . . ?
C015 C020 H020 119.5 . . ?
N00Z C021 C01Q 112.9(4) . . ?
N00Z C021 C02I 123.5(5) . . ?
C01Q C021 C02I 123.5(4) . . ?
C01X C022 H02A 109.5 . . ?
C01X C022 H02B 109.5 . . ?
C01X C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01Q C023 H02D 108.9 . . ?
C01Q C023 H02E 108.9 . . ?
C01Q C023 C02E 113.5(5) . . ?
H02D C023 H02E 107.7 . . ?
C02E C023 H02D 108.9 . . ?
C02E C023 H02E 108.9 . . ?
C01H C024 H02Q 109.2 . . ?
C01H C024 H02R 109.2 . . ?
C01H C024 C02A 111.9(4) . . ?
H02Q C024 H02R 107.9 . . ?
C02A C024 H02Q 109.2 . . ?
C02A C024 H02R 109.2 . . ?
H02S C025 H02T 109.5 . . ?
H02S C025 H02U 109.5 . . ?
H02T C025 H02U 109.5 . . ?
C02D C025 H02S 109.5 . . ?
C02D C025 H02T 109.5 . . ?
C02D C025 H02U 109.5 . . ?
C00R C026 H02F 109.5 . . ?
C00R C026 H02G 109.5 . . ?
C00R C026 H02H 109.5 . . ?
H02F C026 H02G 109.5 . . ?
H02F C026 H02H 109.5 . . ?
H02G C026 H02H 109.5 . . ?
N00V C027 C01P 112.6(4) . . ?
N00V C027 C02F 123.8(5) . . ?
C01P C027 C02F 123.6(4) . . ?
C01I C028 H028 119.3 . . ?
C02G C028 C01I 121.4(6) . . ?
C02G C028 H028 119.3 . . ?
C00T C029 H029 120.3 . . ?
C01W C029 C00T 119.4(5) . . ?
C01W C029 H029 120.3 . . ?
C024 C02A H02V 109.5 . . ?
C024 C02A H02W 109.5 . . ?
C024 C02A H02X 109.5 . . ?
H02V C02A H02W 109.5 . . ?
H02V C02A H02X 109.5 . . ?
H02W C02A H02X 109.5 . . ?
O00D B02B O00F 112.6(5) . . ?
O00D B02B O00H 111.2(5) . . ?
O00D B02B C013 106.9(5) . . ?
O00F B02B O00H 111.4(4) . . ?
O00F B02B C013 107.8(5) . . ?
O00H B02B C013 106.7(5) . . ?
C018 C02C H02Y 120.3 . . ?
C018 C02C C02G 119.3(5) . . ?
C02G C02C H02Y 120.3 . . ?
C01P C02D C025 113.3(5) . . ?
C01P C02D H02Z 108.9 . . ?
C01P C02D HE 108.9 . . ?
C025 C02D H02Z 108.9 . . ?
C025 C02D HE 108.9 . . ?
H02Z C02D HE 107.7 . . ?
C023 C02E H02I 109.5 . . ?
C023 C02E H02J 109.5 . . ?
C023 C02E H02K 109.5 . . ?
H02I C02E H02J 109.5 . . ?
H02I C02E H02K 109.5 . . ?
H02J C02E H02K 109.5 . . ?
C027 C02F H02 109.5 . . ?
C027 C02F HF 109.5 . . ?
C027 C02F C02O 110.8(5) . . ?
H02 C02F HF 108.1 . . ?
C02O C02F H02 109.5 . . ?
C02O C02F HF 109.5 . . ?
C028 C02G C02C 120.1(6) . . ?
C028 C02G H4 120.0 . . ?
C02C C02G H4 120.0 . . ?
O007 B02H O00C 111.4(5) . . ?
O007 B02H C00X 108.8(5) . . ?
O00A B02H O007 110.6(5) . . ?
O00A B02H O00C 111.7(5) . . ?
O00A B02H C00X 108.4(5) . . ?
O00C B02H C00X 105.8(5) . . ?
C021 C02I H02L 109.4 . . ?
C021 C02I H02M 109.4 . . ?
C021 C02I C02N 111.0(5) . . ?
H02L C02I H02M 108.0 . . ?
C02N C02I H02L 109.4 . . ?
C02N C02I H02M 109.4 . . ?
O009 B02J O00G 112.5(5) . . ?
O009 B02J C01D 106.3(4) . . ?
O00G B02J C01D 105.8(4) . . ?
O1 B02J O009 112.1(4) . . ?
O1 B02J O00G 111.3(5) . . ?
O1 B02J C01D 108.4(4) . . ?
Cl2 C02K Cl3 111.8(4) . . ?
Cl2 C02K H6 109.3 . . ?
Cl2 C02K HG 109.3 . . ?
Cl3 C02K H6 109.3 . . ?
Cl3 C02K HG 109.3 . . ?
H6 C02K HG 107.9 . . ?
Cl C02L H7 109.3 . . ?
Cl C02L HH 109.3 . . ?
Cl1 C02L Cl 111.4(4) . . ?
Cl1 C02L H7 109.3 . . ?
Cl1 C02L HH 109.3 . . ?
H7 C02L HH 108.0 . . ?
O008 B02M O00B 111.4(5) . . ?
O008 B02M O00E 111.3(5) . . ?
O008 B02M C01I 108.1(5) . . ?
O00B B02M C01I 107.1(4) . . ?
O00E B02M O00B 110.4(5) . . ?
O00E B02M C01I 108.4(5) . . ?
C02I C02N H02N 109.5 . . ?
C02I C02N H02O 109.5 . . ?
C02I C02N H02P 109.5 . . ?
H02N C02N H02O 109.5 . . ?
H02N C02N H02P 109.5 . . ?
H02O C02N H02P 109.5 . . ?
C02F C02O H5 109.5 . . ?
C02F C02O HI 109.5 . . ?
C02F C02O HJ 109.5 . . ?
H5 C02O HI 109.5 . . ?
H5 C02O HJ 109.5 . . ?
HI C02O HJ 109.5 . . ?
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 N00J 2.010(5) . ?
Ni01 N00K 2.008(4) . ?
Ni01 N00P 1.992(4) . ?
Ni01 N00Q 2.003(4) . ?
Ni01 N00S 2.009(4) . ?
Ni01 N00Z 2.003(4) . ?
Ni02 N00I 1.995(5) . ?
Ni02 N00L 1.989(5) . ?
Ni02 N00M 2.016(4) . ?
Ni02 N00O 2.005(4) . ?
Ni02 N00V 2.001(4) . ?
Ni02 N00W 2.006(4) . ?
Cl2 C02K 1.748(7) . ?
Cl C02L 1.772(7) . ?
Cl1 C02L 1.762(7) . ?
Cl3 C02K 1.770(7) . ?
O007 N00P 1.397(6) . ?
O007 B02H 1.507(7) . ?
O008 N00L 1.377(6) . ?
O008 B02M 1.498(7) . ?
O009 N00O 1.386(6) . ?
O009 B02J 1.503(7) . ?
O00A N00Z 1.385(6) . ?
O00A B02H 1.506(7) . ?
O00B N00W 1.383(6) . ?
O00B B02M 1.519(7) . ?
O00C N00S 1.372(6) . ?
O00C B02H 1.510(8) . ?
O00D N00Q 1.376(6) . ?
O00D B02B 1.499(7) . ?
O00E N00V 1.384(6) . ?
O00E B02M 1.508(7) . ?
O00F N00K 1.381(6) . ?
O00F B02B 1.501(7) . ?
O00G N00I 1.384(6) . ?
O00G B02J 1.505(7) . ?
O00H N00J 1.374(6) . ?
O00H B02B 1.502(7) . ?
N00I C01P 1.285(7) . ?
N00J C00U 1.295(7) . ?
N00K C01L 1.281(7) . ?
N00L C01E 1.286(7) . ?
N00M O1 1.371(6) . ?
N00M C011 1.301(7) . ?
O1 B02J 1.500(7) . ?
N00O C01H 1.290(7) . ?
N00P C01F 1.285(7) . ?
N00Q C01Q 1.287(6) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C00U 1.509(7) . ?
C00R C026 1.536(7) . ?
N00S C01Z 1.290(7) . ?
C00T H00T 0.9500 . ?
C00T C01D 1.393(8) . ?
C00T C029 1.394(8) . ?
C00U C01Z 1.489(8) . ?
N00V C027 1.287(6) . ?
N00W C01G 1.288(7) . ?
C00X C01N 1.397(8) . ?
C00X C020 1.396(8) . ?
C00X B02H 1.595(9) . ?
C00Y H00Y 0.9500 . ?
C00Y C01A 1.383(9) . ?
C00Y C01Y 1.375(8) . ?
N00Z C021 1.286(6) . ?
C010 H010 0.9500 . ?
C010 C013 1.393(8) . ?
C010 C01A 1.386(8) . ?
C011 C01G 1.481(8) . ?
C011 C01K 1.500(7) . ?
C012 H01O 0.9900 . ?
C012 H01P 0.9900 . ?
C012 C01B 1.534(8) . ?
C012 C01E 1.497(7) . ?
C013 C01U 1.397(8) . ?
C013 B02B 1.607(9) . ?
C014 H01Q 0.9900 . ?
C014 H01S 0.9900 . ?
C014 C01G 1.504(7) . ?
C014 C01M 1.531(8) . ?
C015 H015 0.9500 . ?
C015 C016 1.389(8) . ?
C015 C020 1.398(8) . ?
C016 H016 0.9500 . ?
C016 C01R 1.381(8) . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C017 C01T 1.531(8) . ?
C018 H018 0.9500 . ?
C018 C019 1.395(8) . ?
C018 C02C 1.385(9) . ?
C019 H019 0.9500 . ?
C019 C01I 1.404(8) . ?
C01A H01D 0.9500 . ?
C01B H01T 0.9800 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01C H01X 0.9500 . ?
C01C C01J 1.394(8) . ?
C01C C01W 1.376(8) . ?
C01D C01J 1.410(8) . ?
C01D B02J 1.611(8) . ?
C01E C01H 1.491(8) . ?
C01F C01L 1.502(8) . ?
C01F C01T 1.501(7) . ?
C01H C024 1.493(7) . ?
C01I C028 1.393(8) . ?
C01I B02M 1.594(9) . ?
C01J H01Z 0.9500 . ?
C01K H01 0.9900 . ?
C01K H 0.9900 . ?
C01K C01S 1.533(8) . ?
C01L C01X 1.499(7) . ?
C01M H1 0.9800 . ?
C01M HA 0.9800 . ?
C01M HB 0.9800 . ?
C01N H01N 0.9500 . ?
C01N C01R 1.392(8) . ?
C01O H01E 0.9800 . ?
C01O H01F 0.9800 . ?
C01O H01G 0.9800 . ?
C01O C01V 1.529(8) . ?
C01P C027 1.496(7) . ?
C01P C02D 1.500(7) . ?
C01Q C021 1.489(7) . ?
C01Q C023 1.502(7) . ?
C01R H01R 0.9500 . ?
C01S H2 0.9800 . ?
C01S HC 0.9800 . ?
C01S HD 0.9800 . ?
C01T H01H 0.9900 . ?
C01T H01I 0.9900 . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.395(8) . ?
C01V H01J 0.9900 . ?
C01V H01K 0.9900 . ?
C01V C01Z 1.502(7) . ?
C01W H3 0.9500 . ?
C01W C029 1.393(8) . ?
C01X H01L 0.9900 . ?
C01X H01M 0.9900 . ?
C01X C022 1.533(8) . ?
C01Y H01Y 0.9500 . ?
C020 H020 0.9500 . ?
C021 C02I 1.497(7) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02D 0.9900 . ?
C023 H02E 0.9900 . ?
C023 C02E 1.509(8) . ?
C024 H02Q 0.9900 . ?
C024 H02R 0.9900 . ?
C024 C02A 1.531(8) . ?
C025 H02S 0.9800 . ?
C025 H02T 0.9800 . ?
C025 H02U 0.9800 . ?
C025 C02D 1.520(8) . ?
C026 H02F 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C027 C02F 1.499(7) . ?
C028 H028 0.9500 . ?
C028 C02G 1.389(8) . ?
C029 H029 0.9500 . ?
C02A H02V 0.9800 . ?
C02A H02W 0.9800 . ?
C02A H02X 0.9800 . ?
C02C H02Y 0.9500 . ?
C02C C02G 1.401(9) . ?
C02D H02Z 0.9900 . ?
C02D HE 0.9900 . ?
C02E H02I 0.9800 . ?
C02E H02J 0.9800 . ?
C02E H02K 0.9800 . ?
C02F H02 0.9900 . ?
C02F HF 0.9900 . ?
C02F C02O 1.522(9) . ?
C02G H4 0.9500 . ?
C02I H02L 0.9900 . ?
C02I H02M 0.9900 . ?
C02I C02N 1.544(9) . ?
C02K H6 0.9900 . ?
C02K HG 0.9900 . ?
C02L H7 0.9900 . ?
C02L HH 0.9900 . ?
C02N H02N 0.9800 . ?
C02N H02O 0.9800 . ?
C02N H02P 0.9800 . ?
C02O H5 0.9800 . ?
C02O HI 0.9800 . ?
C02O HJ 0.9800 . ?
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
Ni01 N00J C00U C00R 165.8(4) . . . . ?
Ni01 N00J C00U C01Z -12.3(6) . . . . ?
Ni01 N00K C01L C01F -11.8(6) . . . . ?
Ni01 N00K C01L C01X 165.6(4) . . . . ?
Ni01 N00P C01F C01L -9.7(6) . . . . ?
Ni01 N00P C01F C01T 168.9(4) . . . . ?
Ni01 N00Q C01Q C021 -2.6(6) . . . . ?
Ni01 N00Q C01Q C023 178.5(4) . . . . ?
Ni01 N00S C01Z C00U -10.2(6) . . . . ?
Ni01 N00S C01Z C01V 170.2(4) . . . . ?
Ni01 N00Z C021 C01Q -7.3(6) . . . . ?
Ni01 N00Z C021 C02I 173.7(4) . . . . ?
Ni02 N00I C01P C027 3.9(6) . . . . ?
Ni02 N00I C01P C02D -177.3(4) . . . . ?
Ni02 N00L C01E C012 -170.2(4) . . . . ?
Ni02 N00L C01E C01H 9.2(6) . . . . ?
Ni02 N00M O1 B02J -1.6(5) . . . . ?
Ni02 N00M C011 C01G 12.7(6) . . . . ?
Ni02 N00M C011 C01K -165.2(4) . . . . ?
Ni02 N00O C01H C01E 12.2(6) . . . . ?
Ni02 N00O C01H C024 -166.4(4) . . . . ?
Ni02 N00V C027 C01P 10.3(6) . . . . ?
Ni02 N00V C027 C02F -170.6(4) . . . . ?
Ni02 N00W C01G C011 9.3(6) . . . . ?
Ni02 N00W C01G C014 -171.4(4) . . . . ?
O007 N00P C01F C01L -176.5(4) . . . . ?
O007 N00P C01F C01T 2.1(7) . . . . ?
O008 N00L C01E C012 -3.1(7) . . . . ?
O008 N00L C01E C01H 176.2(4) . . . . ?
O009 N00O C01H C01E 175.8(4) . . . . ?
O009 N00O C01H C024 -2.9(7) . . . . ?
O00A N00Z C021 C01Q -175.4(4) . . . . ?
O00A N00Z C021 C02I 5.6(7) . . . . ?
O00B N00W C01G C011 176.4(4) . . . . ?
O00B N00W C01G C014 -4.3(8) . . . . ?
O00C N00S C01Z C00U -176.6(4) . . . . ?
O00C N00S C01Z C01V 3.8(7) . . . . ?
O00D N00Q C01Q C021 -175.8(4) . . . . ?
O00D N00Q C01Q C023 5.2(8) . . . . ?
O00E N00V C027 C01P 175.5(4) . . . . ?
O00E N00V C027 C02F -5.4(7) . . . . ?
O00F N00K C01L C01F -176.3(4) . . . . ?
O00F N00K C01L C01X 1.1(8) . . . . ?
O00G N00I C01P C027 175.2(4) . . . . ?
O00G N00I C01P C02D -6.0(8) . . . . ?
O00H N00J C00U C00R 2.0(7) . . . . ?
O00H N00J C00U C01Z -176.1(4) . . . . ?
N00I O00G B02J O009 64.2(6) . . . . ?
N00I O00G B02J O1 -62.7(6) . . . . ?
N00I O00G B02J C01D 179.8(4) . . . . ?
N00I C01P C027 N00V -9.0(6) . . . . ?
N00I C01P C027 C02F 171.9(5) . . . . ?
N00I C01P C02D C025 91.8(6) . . . . ?
N00J O00H B02B O00D -65.1(6) . . . . ?
N00J O00H B02B O00F 61.3(6) . . . . ?
N00J O00H B02B C013 178.7(4) . . . . ?
N00J C00U C01Z N00S 14.3(6) . . . . ?
N00J C00U C01Z C01V -166.1(5) . . . . ?
N00K O00F B02B O00D 61.0(6) . . . . ?
N00K O00F B02B O00H -64.8(6) . . . . ?
N00K O00F B02B C013 178.5(4) . . . . ?
N00K C01L C01X C022 104.1(6) . . . . ?
N00L O008 B02M O00B -59.8(6) . . . . ?
N00L O008 B02M O00E 63.9(6) . . . . ?
N00L O008 B02M C01I -177.2(4) . . . . ?
N00L C01E C01H N00O -13.6(6) . . . . ?
N00L C01E C01H C024 165.1(5) . . . . ?
N00M O1 B02J O009 -62.4(6) . . . . ?
N00M O1 B02J O00G 64.6(6) . . . . ?
N00M O1 B02J C01D -179.4(4) . . . . ?
N00M C011 C01G N00W -14.1(7) . . . . ?
N00M C011 C01G C014 166.6(5) . . . . ?
N00M C011 C01K C01S 80.3(7) . . . . ?
O1 N00M C011 C01G 176.7(4) . . . . ?
O1 N00M C011 C01K -1.2(7) . . . . ?
N00O O009 B02J O00G -61.3(6) . . . . ?
N00O O009 B02J O1 65.1(5) . . . . ?
N00O O009 B02J C01D -176.7(4) . . . . ?
N00O C01H C024 C02A -99.4(6) . . . . ?
N00P O007 B02H O00A -65.1(6) . . . . ?
N00P O007 B02H O00C 59.7(6) . . . . ?
N00P O007 B02H C00X 176.0(4) . . . . ?
N00P C01F C01L N00K 13.7(7) . . . . ?
N00P C01F C01L C01X -163.8(5) . . . . ?
N00P C01F C01T C017 -83.4(6) . . . . ?
N00Q O00D B02B O00F -62.6(6) . . . . ?
N00Q O00D B02B O00H 63.3(6) . . . . ?
N00Q O00D B02B C013 179.3(4) . . . . ?
N00Q C01Q C021 N00Z 6.3(6) . . . . ?
N00Q C01Q C021 C02I -174.7(5) . . . . ?
N00Q C01Q C023 C02E -96.8(6) . . . . ?
C00R C00U C01Z N00S -163.8(5) . . . . ?
C00R C00U C01Z C01V 15.8(7) . . . . ?
N00S O00C B02H O007 -63.9(6) . . . . ?
N00S O00C B02H O00A 60.2(6) . . . . ?
N00S O00C B02H C00X 178.0(4) . . . . ?
C00T C01D C01J C01C 0.2(8) . . . . ?
C00T C01D B02J O009 -121.2(5) . . . . ?
C00T C01D B02J O00G 119.0(6) . . . . ?
C00T C01D B02J O1 -0.5(7) . . . . ?
N00V O00E B02M O008 -61.5(6) . . . . ?
N00V O00E B02M O00B 62.7(6) . . . . ?
N00V O00E B02M C01I 179.7(4) . . . . ?
N00V C027 C02F C02O -84.5(7) . . . . ?
N00W O00B B02M O008 63.1(6) . . . . ?
N00W O00B B02M O00E -61.1(6) . . . . ?
N00W O00B B02M C01I -178.9(4) . . . . ?
C00X C01N C01R C016 -0.6(9) . . . . ?
N00Z O00A B02H O007 63.5(6) . . . . ?
N00Z O00A B02H O00C -61.1(6) . . . . ?
N00Z O00A B02H C00X -177.3(4) . . . . ?
N00Z C021 C02I C02N 78.3(7) . . . . ?
C010 C013 C01U C01Y 0.1(8) . . . . ?
C010 C013 B02B O00D -116.8(5) . . . . ?
C010 C013 B02B O00F 122.0(5) . . . . ?
C010 C013 B02B O00H 2.2(7) . . . . ?
C011 N00M O1 B02J -164.8(5) . . . . ?
C012 C01E C01H N00O 165.8(5) . . . . ?
C012 C01E C01H C024 -15.5(8) . . . . ?
C013 C010 C01A C00Y -0.8(8) . . . . ?
C013 C01U C01Y C00Y -1.1(9) . . . . ?
C015 C016 C01R C01N 0.4(9) . . . . ?
C016 C015 C020 C00X -0.6(9) . . . . ?
C018 C019 C01I C028 -0.9(8) . . . . ?
C018 C019 C01I B02M 178.6(5) . . . . ?
C018 C02C C02G C028 -1.0(9) . . . . ?
C019 C018 C02C C02G 0.8(9) . . . . ?
C019 C01I C028 C02G 0.8(8) . . . . ?
C019 C01I B02M O008 3.9(7) . . . . ?
C019 C01I B02M O00B -116.2(5) . . . . ?
C019 C01I B02M O00E 124.6(5) . . . . ?
C01A C00Y C01Y C01U 1.2(8) . . . . ?
C01A C010 C013 C01U 0.8(8) . . . . ?
C01A C010 C013 B02B -179.6(5) . . . . ?
C01B C012 C01E N00L 79.2(7) . . . . ?
C01B C012 C01E C01H -100.1(6) . . . . ?
C01C C01W C029 C00T 0.8(9) . . . . ?
C01D C00T C029 C01W -0.7(8) . . . . ?
C01E C01H C024 C02A 82.1(6) . . . . ?
C01F C01L C01X C022 -78.7(6) . . . . ?
C01G C011 C01K C01S -97.3(6) . . . . ?
C01I C028 C02G C02C 0.2(9) . . . . ?
C01J C01C C01W C029 -0.5(9) . . . . ?
C01J C01D B02J O009 59.8(6) . . . . ?
C01J C01D B02J O00G -60.0(6) . . . . ?
C01J C01D B02J O1 -179.5(5) . . . . ?
C01K C011 C01G N00W 163.8(5) . . . . ?
C01K C011 C01G C014 -15.5(8) . . . . ?
C01L C01F C01T C017 95.0(6) . . . . ?
C01M C014 C01G N00W -92.6(7) . . . . ?
C01M C014 C01G C011 86.6(6) . . . . ?
C01N C00X C020 C015 0.4(8) . . . . ?
C01N C00X B02H O007 174.0(5) . . . . ?
C01N C00X B02H O00A 53.8(7) . . . . ?
C01N C00X B02H O00C -66.2(6) . . . . ?
C01O C01V C01Z N00S 92.1(6) . . . . ?
C01O C01V C01Z C00U -87.4(6) . . . . ?
C01P C027 C02F C02O 94.6(6) . . . . ?
C01Q C021 C02I C02N -100.6(6) . . . . ?
C01T C01F C01L N00K -164.9(5) . . . . ?
C01T C01F C01L C01X 17.6(8) . . . . ?
C01U C013 B02B O00D 62.7(6) . . . . ?
C01U C013 B02B O00F -58.5(7) . . . . ?
C01U C013 B02B O00H -178.2(5) . . . . ?
C01W C01C C01J C01D 0.0(9) . . . . ?
C01Y C00Y C01A C010 -0.2(8) . . . . ?
C020 C00X C01N C01R 0.2(9) . . . . ?
C020 C00X B02H O007 -8.6(7) . . . . ?
C020 C00X B02H O00A -128.9(5) . . . . ?
C020 C00X B02H O00C 111.2(6) . . . . ?
C020 C015 C016 C01R 0.2(9) . . . . ?
C021 C01Q C023 C02E 84.3(6) . . . . ?
C023 C01Q C021 N00Z -174.7(5) . . . . ?
C023 C01Q C021 C02I 4.3(8) . . . . ?
C026 C00R C00U N00J -79.6(6) . . . . ?
C026 C00R C00U C01Z 98.2(6) . . . . ?
C027 C01P C02D C025 -89.5(6) . . . . ?
C028 C01I B02M O008 -176.6(5) . . . . ?
C028 C01I B02M O00B 63.3(6) . . . . ?
C028 C01I B02M O00E -55.8(7) . . . . ?
C029 C00T C01D C01J 0.2(8) . . . . ?
C029 C00T C01D B02J -178.8(5) . . . . ?
B02B O00D N00Q Ni01 0.6(6) . . . . ?
B02B O00D N00Q C01Q 173.6(5) . . . . ?
B02B O00F N00K Ni01 2.4(5) . . . . ?
B02B O00F N00K C01L 166.4(5) . . . . ?
B02B O00H N00J Ni01 2.9(5) . . . . ?
B02B O00H N00J C00U 166.1(5) . . . . ?
B02B C013 C01U C01Y -179.4(5) . . . . ?
C02C C018 C019 C01I 0.2(9) . . . . ?
C02D C01P C027 N00V 172.1(5) . . . . ?
C02D C01P C027 C02F -7.0(8) . . . . ?
B02H O007 N00P Ni01 3.7(5) . . . . ?
B02H O007 N00P C01F 170.1(5) . . . . ?
B02H O00A N00Z Ni01 -1.1(6) . . . . ?
B02H O00A N00Z C021 166.4(5) . . . . ?
B02H O00C N00S Ni01 3.2(5) . . . . ?
B02H O00C N00S C01Z 169.1(4) . . . . ?
B02H C00X C01N C01R 177.7(5) . . . . ?
B02H C00X C020 C015 -177.1(5) . . . . ?
B02J O009 N00O Ni02 -2.4(5) . . . . ?
B02J O009 N00O C01H -165.4(4) . . . . ?
B02J O00G N00I Ni02 -2.4(6) . . . . ?
B02J O00G N00I C01P -173.4(5) . . . . ?
B02J C01D C01J C01C 179.2(5) . . . . ?
B02M O008 N00L Ni02 -3.1(5) . . . . ?
B02M O008 N00L C01E -169.8(5) . . . . ?
B02M O00B N00W Ni02 -2.8(5) . . . . ?
B02M O00B N00W C01G -169.5(5) . . . . ?
B02M O00E N00V Ni02 -0.2(5) . . . . ?
B02M O00E N00V C027 -164.8(5) . . . . ?
B02M C01I C028 C02G -178.8(5) . . . . ?
