# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jz113_0m_12102020_a
_database_code_depnum_ccdc_archive 'CCDC 2086087'
loop_
_audit_author_name
_audit_author_address
'Anthony Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_jz113_0m_12102020_a 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: A twin refinement was conducted and no suitable twin law was found.
;
# Added during the CSD deposition process: Thursday 27 May 2021 12:09 AM
# end Validation Reply Form

_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_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
_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_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.7045(3)
_cell_length_b                   12.6193(5)
_cell_length_c                   16.8514(6)
_cell_angle_alpha                108.029(2)
_cell_angle_beta                 91.507(2)
_cell_angle_gamma                100.848(2)
_cell_volume                     1721.60(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.851
_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_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             713
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_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_coef       .
_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_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.015
_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
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, ethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz123_0m_full_a
_database_code_depnum_ccdc_archive 'CCDC 2086089'
loop_
_audit_author_name
_audit_author_address
'Anthony Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(1,8-bis(phenyl)-4,5,11,12,17,18-hexachloro-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
_chemical_formula_moiety         'C18 H10 B2 Cl6 N6 Ni O6'
_chemical_formula_sum            'C18 H10 B2 Cl6 N6 Ni O6'
_chemical_formula_weight         699.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   8.1747(10)
_cell_length_b                   12.442(2)
_cell_length_c                   13.2849(18)
_cell_angle_alpha                96.637(7)
_cell_angle_beta                 103.105(9)
_cell_angle_gamma                108.640(7)
_cell_volume                     1220.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    949
_cell_measurement_temperature    110.22
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8726.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      110.22
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3901
_reflns_number_total             5031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.044
_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)+(0.0570P)²+0.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.67257(5) 0.25235(4) 0.25115(3) 0.00973(12) Uani 1 1 d . . . . .
Cl02 Cl 0.16614(11) -0.05826(7) 0.14740(7) 0.01682(19) Uani 1 1 d . . . . .
Cl03 Cl 0.46742(12) 0.51983(7) 0.12841(7) 0.0178(2) Uani 1 1 d . . . . .
Cl04 Cl 1.24672(11) 0.27959(8) 0.35322(7) 0.0195(2) Uani 1 1 d . . . . .
Cl05 Cl 1.09527(11) 0.21803(8) 0.09865(7) 0.0202(2) Uani 1 1 d . . . . .
Cl06 Cl 0.32729(11) -0.00353(7) 0.39988(7) 0.0177(2) Uani 1 1 d . . . . .
Cl07 Cl 0.59861(12) 0.57446(7) 0.38467(7) 0.01705(19) Uani 1 1 d . . . . .
O008 O 0.6522(3) 0.2076(2) 0.46659(18) 0.0141(5) Uani 1 1 d . . . . .
O009 O 0.7712(3) 0.4151(2) 0.45762(18) 0.0147(5) Uani 1 1 d . . . . .
O00A O 0.4954(3) 0.3000(2) 0.04644(18) 0.0141(5) Uani 1 1 d . . . . .
O00B O 0.4155(3) 0.0921(2) 0.05406(18) 0.0140(5) Uani 1 1 d . . . . .
O00C O 0.7186(3) 0.2052(2) 0.03557(18) 0.0140(5) Uani 1 1 d . . . . .
O00D O 0.9629(3) 0.2946(2) 0.44845(18) 0.0145(5) Uani 1 1 d . . . . .
N00E N 0.4694(4) 0.1098(2) 0.1611(2) 0.0120(6) Uani 1 1 d . . . . .
N00F N 0.9137(4) 0.2671(2) 0.3413(2) 0.0128(6) Uani 1 1 d . . . . .
N00G N 0.7067(4) 0.3986(2) 0.3514(2) 0.0132(6) Uani 1 1 d . . . . .
N00H N 0.7996(4) 0.2325(2) 0.1410(2) 0.0134(6) Uani 1 1 d . . . . .
N00I N 0.5737(4) 0.1718(2) 0.3606(2) 0.0123(6) Uani 1 1 d . . . . .
N00J N 0.5554(4) 0.3359(2) 0.1533(2) 0.0122(6) Uani 1 1 d . . . . .
C00K C 0.9004(4) 0.3486(3) 0.6191(3) 0.0123(7) Uani 1 1 d . . . . .
C00L C 0.4398(4) 0.1526(3) -0.1165(3) 0.0119(7) Uani 1 1 d . . . . .
C00M C 0.8712(5) 0.4349(3) 0.6830(3) 0.0160(7) Uani 1 1 d . . . . .
H00M H 0.802092 0.476710 0.650883 0.019 Uiso 1 1 calc R U . . .
C00N C 1.0293(4) 0.2608(3) 0.2923(3) 0.0121(7) Uani 1 1 d . . . . .
C00O C 0.6282(4) 0.4645(3) 0.3119(3) 0.0113(7) Uani 1 1 d . . . . .
C00P C 0.2657(5) 0.0721(3) -0.1626(3) 0.0152(7) Uani 1 1 d . . . . .
H00P H 0.197135 0.036069 -0.118762 0.018 Uiso 1 1 calc R U . . .
C00Q C 0.3679(4) 0.0477(3) 0.2086(3) 0.0126(7) Uani 1 1 d . . . . .
C00R C 0.4352(4) 0.0790(3) 0.3250(3) 0.0120(7) Uani 1 1 d . . . . .
C00S C 0.5352(5) 0.2034(3) -0.1847(3) 0.0158(7) Uani 1 1 d . . . . .
H00S H 0.653566 0.258622 -0.155595 0.019 Uiso 1 1 calc R U . . .
C00T C 0.5516(4) 0.4327(3) 0.1959(3) 0.0109(7) Uani 1 1 d . . . . .
C00U C 0.9412(5) 0.4604(3) 0.7921(3) 0.0194(8) Uani 1 1 d . . . . .
H00U H 0.918391 0.518627 0.833592 0.023 Uiso 1 1 calc R U . . .
C00V C 1.0020(5) 0.2899(3) 0.6711(3) 0.0150(7) Uani 1 1 d . . . . .
H00V H 1.022867 0.230029 0.630675 0.018 Uiso 1 1 calc R U . . .
C00W C 0.1911(5) 0.0439(3) -0.2712(3) 0.0196(8) Uani 1 1 d . . . . .
H00W H 0.072406 -0.010852 -0.300867 0.024 Uiso 1 1 calc R U . . .
C00X C 0.9621(4) 0.2368(3) 0.1758(3) 0.0127(7) Uani 1 1 d . . . . .
C00Y C 0.4620(5) 0.1754(3) -0.2930(3) 0.0196(8) Uani 1 1 d . . . . .
H00Y H 0.529930 0.211066 -0.337266 0.024 Uiso 1 1 calc R U . . .
C00Z C 1.0736(5) 0.3159(3) 0.7798(3) 0.0188(8) Uani 1 1 d . . . . .
H00Z H 1.143337 0.274733 0.812571 0.023 Uiso 1 1 calc R U . . .
C010 C 0.2890(5) 0.0952(3) -0.3369(3) 0.0203(8) Uani 1 1 d . . . . .
H010 H 0.237991 0.075582 -0.411284 0.024 Uiso 1 1 calc R U . . .
C011 C 1.0437(5) 0.4016(3) 0.8407(3) 0.0202(8) Uani 1 1 d . . . . .
H011 H 1.093095 0.419994 0.915163 0.024 Uiso 1 1 calc R U . . .
B012 B 0.8204(5) 0.3169(3) 0.4945(3) 0.0116(8) Uani 1 1 d . . . . .
B013 B 0.5202(5) 0.1875(3) 0.0086(3) 0.0108(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 N00E 2.015(3) . ?
Ni01 N00F 2.000(3) . ?
Ni01 N00G 2.027(3) . ?
Ni01 N00H 2.013(3) . ?
Ni01 N00I 2.031(3) . ?
Ni01 N00J 2.018(3) . ?
Cl02 C00Q 1.695(3) . ?
Cl03 C00T 1.695(3) . ?
Cl04 C00N 1.705(3) . ?
Cl05 C00X 1.704(3) . ?
Cl06 C00R 1.697(3) . ?
Cl07 C00O 1.696(3) . ?
O008 N00I 1.362(4) . ?
O008 B012 1.528(4) . ?
O009 N00G 1.356(4) . ?
O009 B012 1.503(4) . ?
O00A N00J 1.362(4) . ?
O00A B013 1.522(4) . ?
O00B N00E 1.358(4) . ?
O00B B013 1.501(4) . ?
O00C N00H 1.357(4) . ?
O00C B013 1.516(4) . ?
O00D N00F 1.358(4) . ?
O00D B012 1.516(4) . ?
N00E C00Q 1.275(4) . ?
N00F C00N 1.280(4) . ?
N00G C00O 1.282(4) . ?
N00H C00X 1.285(4) . ?
N00I C00R 1.278(4) . ?
N00J C00T 1.283(4) . ?
C00K C00M 1.405(5) . ?
C00K C00V 1.395(5) . ?
C00K B012 1.587(5) . ?
C00L C00P 1.398(5) . ?
C00L C00S 1.402(5) . ?
C00L B013 1.593(5) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.389(5) . ?
C00N C00X 1.480(5) . ?
C00O C00T 1.479(5) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.387(5) . ?
C00Q C00R 1.478(5) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.382(5) . ?
C00U H00U 0.9500 . ?
C00U C011 1.382(5) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.386(5) . ?
C00W H00W 0.9500 . ?
C00W C010 1.389(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.387(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.381(5) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00E Ni01 N00G 138.48(11) . . ?
N00E Ni01 N00I 77.64(11) . . ?
N00E Ni01 N00J 83.80(11) . . ?
N00F Ni01 N00E 129.45(11) . . ?
N00F Ni01 N00G 84.84(11) . . ?
N00F Ni01 N00H 78.82(11) . . ?
N00F Ni01 N00I 85.46(11) . . ?
N00F Ni01 N00J 140.79(11) . . ?
N00G Ni01 N00I 83.76(12) . . ?
N00H Ni01 N00E 85.49(12) . . ?
N00H Ni01 N00G 128.96(12) . . ?
N00H Ni01 N00I 141.30(11) . . ?
N00H Ni01 N00J 84.96(11) . . ?
N00J Ni01 N00G 78.09(11) . . ?
N00J Ni01 N00I 126.62(11) . . ?
N00I O008 B012 112.7(2) . . ?
N00G O009 B012 114.1(2) . . ?
N00J O00A B013 112.8(2) . . ?
N00E O00B B013 114.4(2) . . ?
N00H O00C B013 113.2(2) . . ?
N00F O00D B012 114.0(2) . . ?
O00B N00E Ni01 122.7(2) . . ?
C00Q N00E Ni01 116.5(2) . . ?
C00Q N00E O00B 119.2(3) . . ?
O00D N00F Ni01 123.5(2) . . ?
C00N N00F Ni01 116.0(2) . . ?
C00N N00F O00D 120.2(3) . . ?
O009 N00G Ni01 123.1(2) . . ?
C00O N00G Ni01 115.7(2) . . ?
C00O N00G O009 119.6(3) . . ?
O00C N00H Ni01 123.8(2) . . ?
C00X N00H Ni01 115.9(2) . . ?
C00X N00H O00C 120.0(3) . . ?
O008 N00I Ni01 123.77(19) . . ?
C00R N00I Ni01 116.2(2) . . ?
C00R N00I O008 119.9(3) . . ?
O00A N00J Ni01 123.74(19) . . ?
C00T N00J Ni01 116.4(2) . . ?
C00T N00J O00A 119.6(3) . . ?
C00M C00K B012 122.5(3) . . ?
C00V C00K C00M 116.5(3) . . ?
C00V C00K B012 121.0(3) . . ?
C00P C00L C00S 117.1(3) . . ?
C00P C00L B013 120.5(3) . . ?
C00S C00L B013 122.3(3) . . ?
C00K C00M H00M 119.2 . . ?
C00U C00M C00K 121.5(3) . . ?
C00U C00M H00M 119.2 . . ?
N00F C00N Cl04 124.1(3) . . ?
N00F C00N C00X 115.1(3) . . ?
C00X C00N Cl04 120.9(2) . . ?
N00G C00O Cl07 124.1(3) . . ?
N00G C00O C00T 114.7(3) . . ?
C00T C00O Cl07 121.1(2) . . ?
C00L C00P H00P 119.4 . . ?
C00W C00P C00L 121.3(3) . . ?
C00W C00P H00P 119.4 . . ?
N00E C00Q Cl02 124.5(3) . . ?
N00E C00Q C00R 114.5(3) . . ?
C00R C00Q Cl02 121.0(2) . . ?
N00I C00R Cl06 125.3(3) . . ?
N00I C00R C00Q 114.3(3) . . ?
C00Q C00R Cl06 120.4(2) . . ?
C00L C00S H00S 119.0 . . ?
C00Y C00S C00L 121.9(3) . . ?
C00Y C00S H00S 119.0 . . ?
N00J C00T Cl03 124.5(3) . . ?
N00J C00T C00O 114.3(3) . . ?
C00O C00T Cl03 121.2(2) . . ?
C00M C00U H00U 119.8 . . ?
C011 C00U C00M 120.3(3) . . ?
C011 C00U H00U 119.8 . . ?
C00K C00V H00V 118.9 . . ?
C00Z C00V C00K 122.2(3) . . ?
C00Z C00V H00V 118.9 . . ?
C00P C00W H00W 119.8 . . ?
C00P C00W C010 120.3(3) . . ?
C010 C00W H00W 119.8 . . ?
N00H C00X Cl05 125.0(3) . . ?
N00H C00X C00N 114.1(3) . . ?
C00N C00X Cl05 121.0(2) . . ?
C00S C00Y H00Y 120.1 . . ?
C00S C00Y C010 119.9(3) . . ?
C010 C00Y H00Y 120.1 . . ?
C00V C00Z H00Z 120.0 . . ?
C011 C00Z C00V 120.1(3) . . ?
C011 C00Z H00Z 120.0 . . ?
C00W C010 H010 120.3 . . ?
C00Y C010 C00W 119.5(3) . . ?
C00Y C010 H010 120.3 . . ?
C00U C011 H011 120.3 . . ?
C00Z C011 C00U 119.4(3) . . ?
C00Z C011 H011 120.3 . . ?
O008 B012 C00K 107.8(3) . . ?
O009 B012 O008 109.8(3) . . ?
O009 B012 O00D 112.0(3) . . ?
O009 B012 C00K 109.2(3) . . ?
O00D B012 O008 110.6(3) . . ?
O00D B012 C00K 107.3(3) . . ?
O00A B013 C00L 108.0(3) . . ?
O00B B013 O00A 110.0(3) . . ?
O00B B013 O00C 112.7(3) . . ?
O00B B013 C00L 107.6(3) . . ?
O00C B013 O00A 110.0(3) . . ?
O00C B013 C00L 108.3(3) . . ?

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 N00E C00Q Cl02 166.44(18) . . . . ?
Ni01 N00E C00Q C00R -10.5(4) . . . . ?
Ni01 N00F C00N Cl04 175.96(17) . . . . ?
Ni01 N00F C00N C00X -3.3(4) . . . . ?
Ni01 N00G C00O Cl07 166.07(18) . . . . ?
Ni01 N00G C00O C00T -9.7(4) . . . . ?
Ni01 N00H C00X Cl05 177.86(19) . . . . ?
Ni01 N00H C00X C00N -2.5(4) . . . . ?
Ni01 N00I C00R Cl06 -179.74(18) . . . . ?
Ni01 N00I C00R C00Q -1.3(4) . . . . ?
Ni01 N00J C00T Cl03 177.53(17) . . . . ?
Ni01 N00J C00T C00O -2.4(4) . . . . ?
Cl02 C00Q C00R Cl06 9.2(4) . . . . ?
Cl02 C00Q C00R N00I -169.3(2) . . . . ?
Cl04 C00N C00X Cl05 4.2(4) . . . . ?
Cl04 C00N C00X N00H -175.4(3) . . . . ?
Cl07 C00O C00T Cl03 12.2(4) . . . . ?
Cl07 C00O C00T N00J -167.8(2) . . . . ?
O008 N00I C00R Cl06 3.9(5) . . . . ?
O008 N00I C00R C00Q -177.7(3) . . . . ?
O009 N00G C00O Cl07 0.2(4) . . . . ?
O009 N00G C00O C00T -175.6(3) . . . . ?
O00A N00J C00T Cl03 2.7(4) . . . . ?
O00A N00J C00T C00O -177.3(3) . . . . ?
O00B N00E C00Q Cl02 0.3(4) . . . . ?
O00B N00E C00Q C00R -176.6(3) . . . . ?
O00C N00H C00X Cl05 3.8(5) . . . . ?
O00C N00H C00X C00N -176.6(3) . . . . ?
O00D N00F C00N Cl04 2.6(5) . . . . ?
O00D N00F C00N C00X -176.7(3) . . . . ?
N00E O00B B013 O00A -62.6(3) . . . . ?
N00E O00B B013 O00C 60.5(3) . . . . ?
N00E O00B B013 C00L 179.9(2) . . . . ?
N00E C00Q C00R Cl06 -173.7(2) . . . . ?
N00E C00Q C00R N00I 7.8(4) . . . . ?
N00F O00D B012 O008 63.1(3) . . . . ?
N00F O00D B012 O009 -59.6(3) . . . . ?
N00F O00D B012 C00K -179.5(2) . . . . ?
N00F C00N C00X Cl05 -176.5(3) . . . . ?
N00F C00N C00X N00H 3.9(4) . . . . ?
N00G O009 B012 O008 -64.0(3) . . . . ?
N00G O009 B012 O00D 59.2(3) . . . . ?
N00G O009 B012 C00K 177.9(2) . . . . ?
N00G C00O C00T Cl03 -171.9(2) . . . . ?
N00G C00O C00T N00J 8.1(4) . . . . ?
N00H O00C B013 O00A 63.7(3) . . . . ?
N00H O00C B013 O00B -59.5(3) . . . . ?
N00H O00C B013 C00L -178.4(2) . . . . ?
N00I O008 B012 O009 61.9(3) . . . . ?
N00I O008 B012 O00D -62.2(3) . . . . ?
N00I O008 B012 C00K -179.2(2) . . . . ?
N00J O00A B013 O00B 61.0(3) . . . . ?
N00J O00A B013 O00C -63.7(3) . . . . ?
N00J O00A B013 C00L 178.2(2) . . . . ?
C00K C00M C00U C011 0.7(5) . . . . ?
C00K C00V C00Z C011 0.7(5) . . . . ?
C00L C00P C00W C010 0.2(5) . . . . ?
C00L C00S C00Y C010 0.2(5) . . . . ?
C00M C00K C00V C00Z -1.0(5) . . . . ?
C00M C00K B012 O008 -100.1(3) . . . . ?
C00M C00K B012 O009 19.2(4) . . . . ?
C00M C00K B012 O00D 140.8(3) . . . . ?
C00M C00U C011 C00Z -1.0(5) . . . . ?
C00P C00L C00S C00Y -0.3(5) . . . . ?
C00P C00L B013 O00A -97.3(3) . . . . ?
C00P C00L B013 O00B 21.4(4) . . . . ?
C00P C00L B013 O00C 143.5(3) . . . . ?
C00P C00W C010 C00Y -0.3(5) . . . . ?
C00S C00L C00P C00W 0.1(5) . . . . ?
C00S C00L B013 O00A 80.0(4) . . . . ?
C00S C00L B013 O00B -161.2(3) . . . . ?
C00S C00L B013 O00C -39.1(4) . . . . ?
C00S C00Y C010 C00W 0.1(5) . . . . ?
C00V C00K C00M C00U 0.4(5) . . . . ?
C00V C00K B012 O008 78.9(4) . . . . ?
C00V C00K B012 O009 -161.8(3) . . . . ?
C00V C00K B012 O00D -40.2(4) . . . . ?
C00V C00Z C011 C00U 0.4(5) . . . . ?
B012 O008 N00I Ni01 1.5(3) . . . . ?
B012 O008 N00I C00R 177.5(3) . . . . ?
B012 O009 N00G Ni01 1.7(3) . . . . ?
B012 O009 N00G C00O 166.5(3) . . . . ?
B012 O00D N00F Ni01 -1.7(3) . . . . ?
B012 O00D N00F C00N 171.1(3) . . . . ?
B012 C00K C00M C00U 179.4(3) . . . . ?
B012 C00K C00V C00Z 179.9(3) . . . . ?
B013 O00A N00J Ni01 2.0(3) . . . . ?
B013 O00A N00J C00T 176.4(3) . . . . ?
B013 O00B N00E Ni01 0.1(3) . . . . ?
B013 O00B N00E C00Q 165.4(3) . . . . ?
B013 O00C N00H Ni01 -1.7(3) . . . . ?
B013 O00C N00H C00X 171.9(3) . . . . ?
B013 C00L C00P C00W 177.6(3) . . . . ?
B013 C00L C00S C00Y -177.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, ethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz109_0m_02172021_a
_database_code_depnum_ccdc_archive 'CCDC 2086091'
loop_
_audit_author_name
_audit_author_address
'Anthony J. Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Ni-Et-OMe
_chemical_name_systematic        
(1,8-bis(3,5-dimethoxyphenyl)-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
_chemical_formula_moiety         'C34 H48 B2 N6 Ni O10'
_chemical_formula_sum            'C34 H48 B2 N6 Ni O10'
_chemical_formula_weight         781.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.8983(12)
_cell_length_b                   8.7226(4)
_cell_length_c                   17.7343(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.800(2)
_cell_angle_gamma                90
_cell_volume                     3680.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0898 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             1648.0
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45374
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2532
_reflns_number_total             3142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.056
_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)+(0.0354P)²+37.8187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00R-C00P = C00P-C00C
 1.5 with sigma of 0.02
 C00P-C00C = C00R-C00P
 1.5 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00O(H00O,H00P), C00P(H00Q,H00R)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G)
3.c Idealised Me refined as rotating group:
 C00J(H00C,H00F,H00H), C00K(H00I,H00J,H00K), C00M(H00L,H00M,H00N), C00Q(H00S,
 H00T,H00U), C00R(H00V,H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.500000 0.29358(8) 0.250000 0.0153(2) Uani 1 2 d S T P . .
O002 O 0.43596(13) 0.4571(3) 0.32446(19) 0.0245(7) Uani 1 1 d . . . . .
O003 O 0.38053(14) 0.4546(4) 0.5659(2) 0.0326(8) Uani 1 1 d . . . . .
O004 O 0.39567(13) 0.2092(4) 0.25481(19) 0.0293(7) Uani 1 1 d . . . . .
O005 O 0.52018(13) 0.2153(4) 0.10270(19) 0.0297(7) Uani 1 1 d . . . . .
O006 O 0.24681(14) 0.1422(4) 0.3447(2) 0.0385(9) Uani 1 1 d . . . . .
N007 N 0.42351(16) 0.2067(5) 0.2066(2) 0.0286(9) Uani 1 1 d . . . . .
N008 N 0.47157(17) 0.4732(4) 0.2886(3) 0.0306(10) Uani 1 1 d . . . . .
N009 N 0.48336(17) 0.2022(6) 0.1364(2) 0.0375(11) Uani 1 1 d . . . . .
C00A C 0.36243(18) 0.3729(5) 0.4913(3) 0.0218(10) Uani 1 1 d . . . . .
C00B C 0.38480(17) 0.2914(5) 0.3803(2) 0.0195(9) Uani 1 1 d . . . . .
C00C C 0.4000(2) 0.1360(6) 0.1353(3) 0.0338(12) Uani 1 1 d D . . . .
C00D C 0.39853(19) 0.3728(5) 0.4549(3) 0.0230(10) Uani 1 1 d . . . . .
H00D H 0.432727 0.428876 0.481184 0.028 Uiso 1 1 calc R U . . .
C00E C 0.31227(17) 0.2938(5) 0.4531(3) 0.0227(9) Uani 1 1 d . . . . .
H00E H 0.287656 0.294097 0.477843 0.027 Uiso 1 1 calc R U . . .
C00F C 0.4352(2) 0.1399(6) 0.0914(3) 0.0290(11) Uani 1 1 d . . . . .
C00G C 0.33387(17) 0.2118(5) 0.3419(3) 0.0218(9) Uani 1 1 d . . . . .
H00G H 0.323779 0.156198 0.290797 0.026 Uiso 1 1 calc R U . . .
C00H C 0.29805(17) 0.2137(5) 0.3781(3) 0.0239(10) Uani 1 1 d . . . . .
C00I C 0.4152(2) 0.0799(6) 0.0026(3) 0.0297(11) Uani 1 1 d . . . . .
H00A H 0.394764 -0.017589 -0.003640 0.036 Uiso 1 1 calc R U . . .
H00B H 0.448140 0.057719 -0.006364 0.036 Uiso 1 1 calc R U . . .
C00J C 0.2290(2) 0.0597(7) 0.2663(3) 0.0431(14) Uani 1 1 d . . . . .
H00C H 0.227852 0.129508 0.222249 0.065 Uiso 1 1 calc R U . . .
H00F H 0.191467 0.016896 0.248396 0.065 Uiso 1 1 calc R U . . .
H00H H 0.255529 -0.023673 0.274809 0.065 Uiso 1 1 calc R U . . .
C00K C 0.3447(2) 0.4549(6) 0.6042(3) 0.0301(11) Uani 1 1 d . . . . .
H00I H 0.308643 0.501607 0.565213 0.045 Uiso 1 1 calc R U . . .
H00J H 0.362222 0.513962 0.657324 0.045 Uiso 1 1 calc R U . . .
H00K H 0.338502 0.349256 0.616718 0.045 Uiso 1 1 calc R U . . .
C00L C 0.4811(3) 0.6063(6) 0.2702(4) 0.0443(15) Uani 1 1 d . . . . .
C00M C 0.3766(2) 0.1925(7) -0.0657(3) 0.0468(14) Uani 1 1 d . . . . .
H00L H 0.364395 0.147545 -0.122271 0.070 Uiso 1 1 calc R U . . .
H00M H 0.396925 0.288101 -0.061062 0.070 Uiso 1 1 calc R U . . .
H00N H 0.343600 0.213948 -0.057621 0.070 Uiso 1 1 calc R U . . .
B00N B 0.4257(2) 0.2927(6) 0.3381(3) 0.0201(10) Uani 1 1 d . . . . .
C00O C 0.4521(2) 0.7502(6) 0.2787(3) 0.0442(14) Uani 1 1 d . . . . .
H00O H 0.450560 0.829684 0.237782 0.053 Uiso 1 1 calc R U . . .
H00P H 0.413370 0.726842 0.268011 0.053 Uiso 1 1 calc R U . . .
C00P C 0.3470(3) 0.0374(10) 0.1095(4) 0.088(3) Uani 1 1 d D . . . .
H00Q H 0.342756 -0.036247 0.064412 0.105 Uiso 1 1 calc R U . . .
H00R H 0.350068 -0.021328 0.159302 0.105 Uiso 1 1 calc R U . . .
C00Q C 0.4863(3) 0.8011(9) 0.3656(4) 0.0654(19) Uani 1 1 d . . . . .
H00S H 0.472041 0.899581 0.374110 0.098 Uiso 1 1 calc R U . . .
H00T H 0.525289 0.813201 0.376646 0.098 Uiso 1 1 calc R U . . .
H00U H 0.484526 0.724957 0.404979 0.098 Uiso 1 1 calc R U . . .
C00R C 0.2986(4) 0.1388(10) 0.0783(5) 0.104(3) Uani 1 1 d D . . . .
H00V H 0.292194 0.183720 0.023859 0.156 Uiso 1 1 calc R U . . .
H00W H 0.305629 0.220754 0.119887 0.156 Uiso 1 1 calc R U . . .
H00X H 0.265326 0.080374 0.070121 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 N007 1.981(4) . ?
Ni01 N007 1.981(4) 2_655 ?
Ni01 N008 1.999(4) . ?
Ni01 N008 1.999(4) 2_655 ?
Ni01 N009 2.012(4) . ?
Ni01 N009 2.012(4) 2_655 ?
O002 N008 1.381(5) . ?
O002 B00N 1.501(6) . ?
O003 C00A 1.376(5) . ?
O003 C00K 1.415(6) . ?
O004 N007 1.374(5) . ?
O004 B00N 1.501(6) . ?
O005 N009 1.380(5) . ?
O005 B00N 1.501(6) 2_655 ?
O006 C00H 1.371(5) . ?
O006 C00J 1.435(6) . ?
N007 C00C 1.279(6) . ?
N008 C00L 1.265(6) . ?
N009 C00F 1.282(6) . ?
C00A C00D 1.395(6) . ?
C00A C00E 1.379(6) . ?
C00B C00D 1.391(6) . ?
C00B C00G 1.397(6) . ?
C00B B00N 1.594(6) . ?
C00C C00F 1.481(7) . ?
C00C C00P 1.541(7) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00H 1.389(6) . ?
C00F C00I 1.501(6) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.383(6) . ?
C00I H00A 0.9900 . ?
C00I H00B 0.9900 . ?
C00I C00M 1.529(7) . ?
C00J H00C 0.9800 . ?
C00J H00F 0.9800 . ?
C00J H00H 0.9800 . ?
C00K H00I 0.9800 . ?
C00K H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00L C00L 1.491(10) 2_655 ?
C00L C00O 1.522(7) . ?
C00M H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00O H00O 0.9900 . ?
C00O H00P 0.9900 . ?
C00O C00Q 1.448(8) . ?
C00P H00Q 0.9900 . ?
C00P H00R 0.9900 . ?
C00P C00R 1.453(7) . ?
C00Q H00S 0.9800 . ?
C00Q H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Ni01 N007 135.0(2) . 2_655 ?
N007 Ni01 N008 86.48(16) 2_655 2_655 ?
N007 Ni01 N008 131.35(17) 2_655 . ?
N007 Ni01 N008 131.35(17) . 2_655 ?
N007 Ni01 N008 86.48(16) . . ?
N007 Ni01 N009 86.74(17) 2_655 . ?
N007 Ni01 N009 75.76(15) 2_655 2_655 ?
N007 Ni01 N009 86.74(17) . 2_655 ?
N007 Ni01 N009 75.75(15) . . ?
N008 Ni01 N008 76.8(2) 2_655 . ?
N008 Ni01 N009 135.33(19) . . ?
N008 Ni01 N009 84.80(17) 2_655 . ?
N008 Ni01 N009 135.33(19) 2_655 2_655 ?
N008 Ni01 N009 84.80(17) . 2_655 ?
N009 Ni01 N009 133.3(3) . 2_655 ?
N008 O002 B00N 113.0(3) . . ?
C00A O003 C00K 116.6(3) . . ?
N007 O004 B00N 114.9(3) . . ?
N009 O005 B00N 113.1(3) . 2_655 ?
C00H O006 C00J 117.4(4) . . ?
O004 N007 Ni01 121.4(3) . . ?
C00C N007 Ni01 120.9(3) . . ?
C00C N007 O004 117.5(4) . . ?
O002 N008 Ni01 122.4(3) . . ?
C00L N008 Ni01 118.3(3) . . ?
C00L N008 O002 118.7(4) . . ?
O005 N009 Ni01 122.1(3) . . ?
C00F N009 Ni01 118.7(3) . . ?
C00F N009 O005 119.0(4) . . ?
O003 C00A C00D 115.7(4) . . ?
O003 C00A C00E 123.9(4) . . ?
C00E C00A C00D 120.3(4) . . ?
C00D C00B C00G 118.8(4) . . ?
C00D C00B B00N 120.5(4) . . ?
C00G C00B B00N 120.7(4) . . ?
N007 C00C C00F 111.5(4) . . ?
N007 C00C C00P 121.7(5) . . ?
C00F C00C C00P 126.0(4) . . ?
C00A C00D H00D 119.8 . . ?
C00B C00D C00A 120.4(4) . . ?
C00B C00D H00D 119.8 . . ?
C00A C00E H00E 120.3 . . ?
C00A C00E C00H 119.4(4) . . ?
C00H C00E H00E 120.3 . . ?
N009 C00F C00C 113.0(4) . . ?
N009 C00F C00I 124.5(4) . . ?
C00C C00F C00I 122.6(4) . . ?
C00B C00G H00G 119.8 . . ?
C00H C00G C00B 120.3(4) . . ?
C00H C00G H00G 119.8 . . ?
O006 C00H C00E 114.5(4) . . ?
O006 C00H C00G 124.9(4) . . ?
C00G C00H C00E 120.6(4) . . ?
C00F C00I H00A 109.0 . . ?
C00F C00I H00B 109.0 . . ?
C00F C00I C00M 112.7(4) . . ?
H00A C00I H00B 107.8 . . ?
C00M C00I H00A 109.0 . . ?
C00M C00I H00B 109.0 . . ?
O006 C00J H00C 109.5 . . ?
O006 C00J H00F 109.5 . . ?
O006 C00J H00H 109.5 . . ?
H00C C00J H00F 109.5 . . ?
H00C C00J H00H 109.5 . . ?
H00F C00J H00H 109.5 . . ?
O003 C00K H00I 109.5 . . ?
O003 C00K H00J 109.5 . . ?
O003 C00K H00K 109.5 . . ?
H00I C00K H00J 109.5 . . ?
H00I C00K H00K 109.5 . . ?
H00J C00K H00K 109.5 . . ?
N008 C00L C00L 113.0(3) . 2_655 ?
N008 C00L C00O 123.8(5) . . ?
C00L C00L C00O 122.9(3) 2_655 . ?
C00I C00M H00L 109.5 . . ?
C00I C00M H00M 109.5 . . ?
C00I C00M H00N 109.5 . . ?
H00L C00M H00M 109.5 . . ?
H00L C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
O002 B00N C00B 107.6(4) . . ?
O004 B00N O002 111.1(3) . . ?
O004 B00N O005 111.8(4) . 2_655 ?
O004 B00N C00B 106.6(3) . . ?
O005 B00N O002 110.6(4) 2_655 . ?
O005 B00N C00B 109.0(3) 2_655 . ?
C00L C00O H00O 110.7 . . ?
C00L C00O H00P 110.7 . . ?
H00O C00O H00P 108.8 . . ?
C00Q C00O C00L 105.0(5) . . ?
C00Q C00O H00O 110.7 . . ?
C00Q C00O H00P 110.8 . . ?
C00C C00P H00Q 110.0 . . ?
C00C C00P H00R 110.0 . . ?
H00Q C00P H00R 108.4 . . ?
C00R C00P C00C 108.3(7) . . ?
C00R C00P H00Q 110.0 . . ?
C00R C00P H00R 110.0 . . ?
C00O C00Q H00S 109.5 . . ?
C00O C00Q H00T 109.5 . . ?
C00O C00Q H00U 109.5 . . ?
H00S C00Q H00T 109.5 . . ?
H00S C00Q H00U 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
C00P C00R H00V 109.5 . . ?
C00P C00R H00W 109.5 . . ?
C00P C00R H00X 109.5 . . ?
H00V C00R H00W 109.5 . . ?
H00V C00R H00X 109.5 . . ?
H00W C00R H00X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 N007 C00C C00F -3.9(6) . . . . ?
Ni01 N007 C00C C00P 166.2(5) . . . . ?
Ni01 N008 C00L C00L -6.7(9) . . . 2_655 ?
Ni01 N008 C00L C00O 166.7(4) . . . . ?
Ni01 N009 C00F C00C -4.2(6) . . . . ?
Ni01 N009 C00F C00I 174.4(4) . . . . ?
O002 N008 C00L C00L -178.3(6) . . . 2_655 ?
O002 N008 C00L C00O -5.0(9) . . . . ?
O003 C00A C00D C00B 178.8(4) . . . . ?
O003 C00A C00E C00H -179.5(4) . . . . ?
O004 N007 C00C C00F -178.8(4) . . . . ?
O004 N007 C00C C00P -8.7(8) . . . . ?
O005 N009 C00F C00C -179.1(4) . . . . ?
O005 N009 C00F C00I -0.5(8) . . . . ?
N007 O004 B00N O002 59.4(5) . . . . ?
N007 O004 B00N O005 -64.7(5) . . . 2_655 ?
N007 O004 B00N C00B 176.3(3) . . . . ?
N007 C00C C00F N009 5.1(7) . . . . ?
N007 C00C C00F C00I -173.5(5) . . . . ?
N007 C00C C00P C00R 80.0(8) . . . . ?
N008 O002 B00N O004 -64.2(4) . . . . ?
N008 O002 B00N O005 60.5(4) . . . 2_655 ?
N008 O002 B00N C00B 179.4(3) . . . . ?
N008 C00L C00O C00Q 87.6(7) . . . . ?
N009 C00F C00I C00M -98.9(6) . . . . ?
C00A C00E C00H O006 -178.7(4) . . . . ?
C00A C00E C00H C00G 0.5(7) . . . . ?
C00B C00G C00H O006 178.7(4) . . . . ?
C00B C00G C00H C00E -0.4(7) . . . . ?
C00C C00F C00I C00M 79.5(6) . . . . ?
C00D C00A C00E C00H 0.2(7) . . . . ?
C00D C00B C00G C00H -0.4(6) . . . . ?
C00D C00B B00N O002 -54.6(5) . . . . ?
C00D C00B B00N O004 -173.9(4) . . . . ?
C00D C00B B00N O005 65.3(5) . . . 2_655 ?
C00E C00A C00D C00B -0.9(6) . . . . ?
C00F C00C C00P C00R -111.4(7) . . . . ?
C00G C00B C00D C00A 1.1(6) . . . . ?
C00G C00B B00N O002 123.6(4) . . . . ?
C00G C00B B00N O004 4.4(5) . . . . ?
C00G C00B B00N O005 -116.5(4) . . . 2_655 ?
C00J O006 C00H C00E 178.9(4) . . . . ?
C00J O006 C00H C00G -0.2(7) . . . . ?
C00K O003 C00A C00D -179.5(4) . . . . ?
C00K O003 C00A C00E 0.2(6) . . . . ?
C00L C00L C00O C00Q -99.6(9) 2_655 . . . ?
B00N O002 N008 Ni01 5.3(5) . . . . ?
B00N O002 N008 C00L 176.5(5) . . . . ?
B00N O004 N007 Ni01 4.6(5) . . . . ?
B00N O004 N007 C00C 179.4(4) . . . . ?
B00N O005 N009 Ni01 4.3(5) 2_655 . . . ?
B00N O005 N009 C00F 179.0(5) 2_655 . . . ?
B00N C00B C00D C00A 179.3(4) . . . . ?
B00N C00B C00G C00H -178.7(4) . . . . ?
C00P C00C C00F N009 -164.5(6) . . . . ?
C00P C00C C00F C00I 16.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz124_0m_fullscan_a
_database_code_depnum_ccdc_archive 'CCDC 2086090'
loop_
_audit_author_name
_audit_author_address
'Anthony Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(1,8-bis(phenyl)-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
_chemical_formula_moiety         'C18 H16 B2 N6 Ni O6'
_chemical_formula_sum            'C18 H16 B2 N6 Ni O6'
_chemical_formula_weight         492.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.291(6)
_cell_length_b                   11.251(4)
_cell_length_c                   15.826(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.49(2)
_cell_angle_gamma                90
_cell_volume                     1946.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    214.44
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.8768.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74735
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      214.44
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3206
_reflns_number_total             3823
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.68419(2) 0.41513(2) 0.41576(2) 0.01420(10) Uani 1 1 d . . . . .
O002 O 0.91136(12) 0.29132(13) 0.51487(9) 0.0180(3) Uani 1 1 d . . . . .
O003 O 0.57056(13) 0.36802(13) 0.22711(9) 0.0192(3) Uani 1 1 d . . . . .
O004 O 0.89470(12) 0.50393(13) 0.55546(8) 0.0182(3) Uani 1 1 d . . . . .
O005 O 0.76709(13) 0.34895(13) 0.60350(9) 0.0196(3) Uani 1 1 d . . . . .
O006 O 0.42202(13) 0.40659(13) 0.31676(10) 0.0223(3) Uani 1 1 d . . . . .
O007 O 0.54099(13) 0.57390(13) 0.27559(9) 0.0204(3) Uani 1 1 d . . . . .
N008 N 0.82311(15) 0.29758(15) 0.43789(11) 0.0169(4) Uani 1 1 d . . . . .
N009 N 0.66929(15) 0.34574(15) 0.29658(11) 0.0178(4) Uani 1 1 d . . . . .
N00A N 0.66754(16) 0.36787(16) 0.53453(11) 0.0181(4) Uani 1 1 d . . . . .
N00B N 0.63161(16) 0.56809(15) 0.35172(11) 0.0183(4) Uani 1 1 d . . . . .
N00C N 0.81163(15) 0.53145(15) 0.47865(10) 0.0173(4) Uani 1 1 d . . . . .
N00D N 0.50491(16) 0.37835(16) 0.39310(11) 0.0187(4) Uani 1 1 d . . . . .
C00E C 0.99413(19) 0.35733(19) 0.67045(13) 0.0183(4) Uani 1 1 d . . . . .
C00F C 0.3755(2) 0.47823(19) 0.16069(14) 0.0212(5) Uani 1 1 d . . . . .
C00G C 0.70397(19) 0.65748(18) 0.37234(14) 0.0190(4) Uani 1 1 d . . . . .
H00G H 0.694672 0.728223 0.339746 0.023 Uiso 1 1 calc R U . . .
C00H C 0.74370(19) 0.26133(19) 0.29085(13) 0.0190(4) Uani 1 1 d . . . . .
H00H H 0.736717 0.215849 0.240016 0.023 Uiso 1 1 calc R U . . .
C00I C 1.0128(2) 0.2465(2) 0.71181(14) 0.0228(5) Uani 1 1 d . . . . .
H00I H 0.961665 0.182661 0.687850 0.027 Uiso 1 1 calc R U . . .
C00J C 0.1975(2) 0.5081(2) 0.00282(15) 0.0294(5) Uani 1 1 d . . . . .
H00J H 0.138542 0.516421 -0.050525 0.035 Uiso 1 1 calc R U . . .
C00K C 0.80287(19) 0.63871(18) 0.45184(14) 0.0189(4) Uani 1 1 d . . . . .
H00K H 0.854526 0.699918 0.480059 0.023 Uiso 1 1 calc R U . . .
C00L C 0.84050(19) 0.24259(18) 0.37095(13) 0.0183(4) Uani 1 1 d . . . . .
H00L H 0.909256 0.194492 0.373075 0.022 Uiso 1 1 calc R U . . .
C00M C 1.07305(19) 0.4494(2) 0.70845(13) 0.0209(5) Uani 1 1 d . . . . .
H00M H 1.062894 0.524953 0.682251 0.025 Uiso 1 1 calc R U . . .
C00N C 1.1052(2) 0.2283(2) 0.78756(15) 0.0260(5) Uani 1 1 d . . . . .
H00N H 1.115796 0.153072 0.814271 0.031 Uiso 1 1 calc R U . . .
C00O C 0.2528(2) 0.4514(2) 0.15316(15) 0.0262(5) Uani 1 1 d . . . . .
H00O H 0.228805 0.423742 0.202426 0.031 Uiso 1 1 calc R U . . .
C00P C 1.1659(2) 0.4324(2) 0.78370(14) 0.0254(5) Uani 1 1 d . . . . .
H00P H 1.217866 0.495712 0.807622 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.4052(2) 0.5244(2) 0.08675(14) 0.0274(5) Uani 1 1 d . . . . .
H00Q H 0.486712 0.545552 0.089853 0.033 Uiso 1 1 calc R U . . .
C00R C 0.3175(2) 0.5399(2) 0.00896(15) 0.0306(5) Uani 1 1 d . . . . .
H00R H 0.339626 0.572083 -0.039717 0.037 Uiso 1 1 calc R U . . .
C00S C 0.56182(19) 0.33067(19) 0.53962(13) 0.0197(4) Uani 1 1 d . . . . .
H00S H 0.547855 0.294894 0.589923 0.024 Uiso 1 1 calc R U . . .
C00T C 1.1815(2) 0.3218(2) 0.82334(14) 0.0252(5) Uani 1 1 d . . . . .
H00T H 1.243782 0.310107 0.874541 0.030 Uiso 1 1 calc R U . . .
C00U C 0.1645(2) 0.4646(2) 0.07432(15) 0.0294(5) Uani 1 1 d . . . . .
H00U H 0.082682 0.443673 0.070407 0.035 Uiso 1 1 calc R U . . .
C00V C 0.46508(19) 0.34938(19) 0.45947(13) 0.0209(5) Uani 1 1 d . . . . .
H00V H 0.381447 0.340906 0.456941 0.025 Uiso 1 1 calc R U . . .
B00W B 0.4806(2) 0.4558(2) 0.24833(15) 0.0194(5) Uani 1 1 d . . . . .
B00X B 0.8888(2) 0.3765(2) 0.58303(15) 0.0184(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 N008 2.0143(18) . ?
Ni01 N009 2.0092(18) . ?
Ni01 N00A 2.0070(18) . ?
Ni01 N00B 2.0101(18) . ?
Ni01 N00C 2.0142(18) . ?
Ni01 N00D 2.009(2) . ?
O002 N008 1.369(2) . ?
O002 B00X 1.512(3) . ?
O003 N009 1.379(2) . ?
O003 B00W 1.513(3) . ?
O004 N00C 1.372(2) . ?
O004 B00X 1.505(3) . ?
O005 N00A 1.373(2) . ?
O005 B00X 1.520(3) . ?
O006 N00D 1.368(2) . ?
O006 B00W 1.509(3) . ?
O007 N00B 1.373(2) . ?
O007 B00W 1.507(3) . ?
N008 C00L 1.284(3) . ?
N009 C00H 1.286(3) . ?
N00A C00S 1.286(3) . ?
N00B C00G 1.285(3) . ?
N00C C00K 1.275(3) . ?
N00D C00V 1.284(3) . ?
C00E C00I 1.400(3) . ?
C00E C00M 1.400(3) . ?
C00E B00X 1.598(3) . ?
C00F C00O 1.394(3) . ?
C00F C00Q 1.396(3) . ?
C00F B00W 1.604(3) . ?
C00G H00G 0.9400 . ?
C00G C00K 1.474(3) . ?
C00H H00H 0.9400 . ?
C00H C00L 1.467(3) . ?
C00I H00I 0.9400 . ?
C00I C00N 1.393(3) . ?
C00J H00J 0.9400 . ?
C00J C00R 1.380(3) . ?
C00J C00U 1.368(3) . ?
C00K H00K 0.9400 . ?
C00L H00L 0.9400 . ?
C00M H00M 0.9400 . ?
C00M C00P 1.389(3) . ?
C00N H00N 0.9400 . ?
C00N C00T 1.388(3) . ?
C00O H00O 0.9400 . ?
C00O C00U 1.396(3) . ?
C00P H00P 0.9400 . ?
C00P C00T 1.385(3) . ?
C00Q H00Q 0.9400 . ?
C00Q C00R 1.384(3) . ?
C00R H00R 0.9400 . ?
C00S H00S 0.9400 . ?
C00S C00V 1.467(3) . ?
C00T H00T 0.9400 . ?
C00U H00U 0.9400 . ?
C00V H00V 0.9400 . ?

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
N009 Ni01 N008 77.68(7) . . ?
N009 Ni01 N00B 85.10(7) . . ?
N009 Ni01 N00C 126.73(7) . . ?
N00A Ni01 N008 85.10(7) . . ?
N00A Ni01 N009 140.42(8) . . ?
N00A Ni01 N00B 127.88(7) . . ?
N00A Ni01 N00C 86.11(7) . . ?
N00A Ni01 N00D 77.66(7) . . ?
N00B Ni01 N008 140.24(7) . . ?
N00B Ni01 N00C 77.12(7) . . ?
N00C Ni01 N008 84.94(8) . . ?
N00D Ni01 N008 127.01(7) . . ?
N00D Ni01 N009 84.75(7) . . ?
N00D Ni01 N00B 85.93(7) . . ?
N00D Ni01 N00C 141.77(7) . . ?
N008 O002 B00X 112.77(15) . . ?
N009 O003 B00W 113.28(15) . . ?
N00C O004 B00X 113.68(15) . . ?
N00A O005 B00X 113.73(15) . . ?
N00D O006 B00W 113.15(16) . . ?
N00B O007 B00W 113.18(15) . . ?
O002 N008 Ni01 123.38(12) . . ?
C00L N008 Ni01 116.51(14) . . ?
C00L N008 O002 118.82(17) . . ?
O003 N009 Ni01 122.61(12) . . ?
C00H N009 Ni01 116.78(14) . . ?
C00H N009 O003 119.35(17) . . ?
O005 N00A Ni01 122.38(12) . . ?
C00S N00A Ni01 116.79(14) . . ?
C00S N00A O005 119.18(17) . . ?
O007 N00B Ni01 122.98(12) . . ?
C00G N00B Ni01 116.95(15) . . ?
C00G N00B O007 118.18(17) . . ?
O004 N00C Ni01 122.45(13) . . ?
C00K N00C Ni01 117.67(14) . . ?
C00K N00C O004 119.17(17) . . ?
O006 N00D Ni01 123.10(13) . . ?
C00V N00D Ni01 116.74(15) . . ?
C00V N00D O006 118.64(17) . . ?
C00I C00E C00M 116.9(2) . . ?
C00I C00E B00X 121.18(19) . . ?
C00M C00E B00X 121.86(19) . . ?
C00O C00F C00Q 116.8(2) . . ?
C00O C00F B00W 123.0(2) . . ?
C00Q C00F B00W 120.18(19) . . ?
N00B C00G H00G 123.1 . . ?
N00B C00G C00K 113.73(18) . . ?
C00K C00G H00G 123.1 . . ?
N009 C00H H00H 123.1 . . ?
N009 C00H C00L 113.81(18) . . ?
C00L C00H H00H 123.1 . . ?
C00E C00I H00I 119.1 . . ?
C00N C00I C00E 121.8(2) . . ?
C00N C00I H00I 119.1 . . ?
C00R C00J H00J 120.0 . . ?
C00U C00J H00J 120.0 . . ?
C00U C00J C00R 120.0(2) . . ?
N00C C00K C00G 113.51(18) . . ?
N00C C00K H00K 123.2 . . ?
C00G C00K H00K 123.2 . . ?
N008 C00L C00H 114.15(18) . . ?
N008 C00L H00L 122.9 . . ?
C00H C00L H00L 122.9 . . ?
C00E C00M H00M 119.0 . . ?
C00P C00M C00E 121.9(2) . . ?
C00P C00M H00M 119.0 . . ?
C00I C00N H00N 120.2 . . ?
C00T C00N C00I 119.6(2) . . ?
C00T C00N H00N 120.2 . . ?
C00F C00O H00O 119.2 . . ?
C00F C00O C00U 121.7(2) . . ?
C00U C00O H00O 119.2 . . ?
C00M C00P H00P 120.2 . . ?
C00T C00P C00M 119.7(2) . . ?
C00T C00P H00P 120.2 . . ?
C00F C00Q H00Q 119.2 . . ?
C00R C00Q C00F 121.6(2) . . ?
C00R C00Q H00Q 119.2 . . ?
C00J C00R C00Q 120.1(2) . . ?
C00J C00R H00R 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
N00A C00S H00S 123.2 . . ?
N00A C00S C00V 113.63(18) . . ?
C00V C00S H00S 123.2 . . ?
C00N C00T H00T 120.0 . . ?
C00P C00T C00N 120.1(2) . . ?
C00P C00T H00T 120.0 . . ?
C00J C00U C00O 119.7(2) . . ?
C00J C00U H00U 120.1 . . ?
C00O C00U H00U 120.1 . . ?
N00D C00V C00S 113.98(18) . . ?
N00D C00V H00V 123.0 . . ?
C00S C00V H00V 123.0 . . ?
O003 B00W C00F 107.66(17) . . ?
O006 B00W O003 111.05(18) . . ?
O006 B00W C00F 108.42(17) . . ?
O007 B00W O003 111.02(17) . . ?
O007 B00W O006 111.48(17) . . ?
O007 B00W C00F 107.02(18) . . ?
O002 B00X O005 110.23(17) . . ?
O002 B00X C00E 108.07(17) . . ?
O004 B00X O002 111.68(17) . . ?
O004 B00X O005 111.37(17) . . ?
O004 B00X C00E 107.59(17) . . ?
O005 B00X C00E 107.74(17) . . ?

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 N008 C00L C00H -9.0(2) . . . . ?
Ni01 N009 C00H C00L -9.1(2) . . . . ?
Ni01 N00A C00S C00V -10.4(2) . . . . ?
Ni01 N00B C00G C00K -11.2(2) . . . . ?
Ni01 N00C C00K C00G -5.0(2) . . . . ?
Ni01 N00D C00V C00S -8.7(2) . . . . ?
O002 N008 C00L C00H -176.45(16) . . . . ?
O003 N009 C00H C00L -176.65(16) . . . . ?
O004 N00C C00K C00G -175.57(16) . . . . ?
O005 N00A C00S C00V -176.11(17) . . . . ?
O006 N00D C00V C00S -175.12(17) . . . . ?
O007 N00B C00G C00K -175.97(16) . . . . ?
N008 O002 B00X O004 -64.1(2) . . . . ?
N008 O002 B00X O005 60.3(2) . . . . ?
N008 O002 B00X C00E 177.78(15) . . . . ?
N009 O003 B00W O006 -64.5(2) . . . . ?
N009 O003 B00W O007 60.1(2) . . . . ?
N009 O003 B00W C00F 176.94(15) . . . . ?
N009 C00H C00L N008 11.9(3) . . . . ?
N00A O005 B00X O002 -65.4(2) . . . . ?
N00A O005 B00X O004 59.1(2) . . . . ?
N00A O005 B00X C00E 176.88(16) . . . . ?
N00A C00S C00V N00D 12.5(3) . . . . ?
N00B O007 B00W O003 -64.3(2) . . . . ?
N00B O007 B00W O006 60.0(2) . . . . ?
N00B O007 B00W C00F 178.44(15) . . . . ?
N00B C00G C00K N00C 10.5(3) . . . . ?
N00C O004 B00X O002 59.1(2) . . . . ?
N00C O004 B00X O005 -64.6(2) . . . . ?
N00C O004 B00X C00E 177.50(14) . . . . ?
N00D O006 B00W O003 58.7(2) . . . . ?
N00D O006 B00W O007 -65.7(2) . . . . ?
N00D O006 B00W C00F 176.79(16) . . . . ?
C00E C00I C00N C00T -0.2(3) . . . . ?
C00E C00M C00P C00T -0.4(3) . . . . ?
C00F C00O C00U C00J -1.9(4) . . . . ?
C00F C00Q C00R C00J -0.8(4) . . . . ?
C00I C00E C00M C00P 0.0(3) . . . . ?
C00I C00E B00X O002 -58.5(2) . . . . ?
C00I C00E B00X O004 -179.28(17) . . . . ?
C00I C00E B00X O005 60.5(2) . . . . ?
C00I C00N C00T C00P -0.2(3) . . . . ?
C00M C00E C00I C00N 0.3(3) . . . . ?
C00M C00E B00X O002 120.4(2) . . . . ?
C00M C00E B00X O004 -0.3(3) . . . . ?
C00M C00E B00X O005 -120.5(2) . . . . ?
C00M C00P C00T C00N 0.5(3) . . . . ?
C00O C00F C00Q C00R -1.7(3) . . . . ?
C00O C00F B00W O003 118.6(2) . . . . ?
C00O C00F B00W O006 -1.6(3) . . . . ?
C00O C00F B00W O007 -122.0(2) . . . . ?
C00Q C00F C00O C00U 3.0(3) . . . . ?
C00Q C00F B00W O003 -60.1(3) . . . . ?
C00Q C00F B00W O006 179.69(19) . . . . ?
C00Q C00F B00W O007 59.3(3) . . . . ?
C00R C00J C00U C00O -0.6(4) . . . . ?
C00U C00J C00R C00Q 1.9(4) . . . . ?
B00W O003 N009 Ni01 4.0(2) . . . . ?
B00W O003 N009 C00H 170.77(18) . . . . ?
B00W O006 N00D Ni01 6.2(2) . . . . ?
B00W O006 N00D C00V 171.67(19) . . . . ?
B00W O007 N00B Ni01 3.4(2) . . . . ?
B00W O007 N00B C00G 167.24(18) . . . . ?
B00W C00F C00O C00U -175.7(2) . . . . ?
B00W C00F C00Q C00R 177.1(2) . . . . ?
B00X O002 N008 Ni01 3.6(2) . . . . ?
B00X O002 N008 C00L 170.14(18) . . . . ?
B00X O004 N00C Ni01 5.4(2) . . . . ?
B00X O004 N00C C00K 175.47(17) . . . . ?
B00X O005 N00A Ni01 4.5(2) . . . . ?
B00X O005 N00A C00S 169.43(19) . . . . ?
B00X C00E C00I C00N 179.31(19) . . . . ?
B00X C00E C00M C00P -179.01(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,4-dioxane, hexanes'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz111_0m_11162020_a
_database_code_depnum_ccdc_archive 'CCDC 2086088'
loop_
_audit_author_name
_audit_author_address
'Anthony Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_jz111_0m_11162020_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Two carbon atoms in one ethyl sidearms were disordered and thus modeled over two positions, respectively.
;
# Added during the CSD deposition process: Thursday 27 May 2021 12:09 AM
# end Validation Reply Form

_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(1,8-bis(pentafluorophenyl)-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
_chemical_formula_moiety         'C30 H30 B2 F10 N6 Ni O6'
_chemical_formula_sum            'C30 H30 B2 F10 N6 Ni O6'
_chemical_formula_weight         840.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   11.7082(3)
_cell_length_b                   12.2248(3)
_cell_length_c                   13.9254(4)
_cell_angle_alpha                67.6230(10)
_cell_angle_beta                 88.3260(10)
_cell_angle_gamma                71.7290(10)
_cell_volume                     1740.90(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    104.13
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8769.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            96810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      104.13
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6043
_reflns_number_total             7132
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.051
_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)+(0.0635P)²+2.0365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C01G(0.5) H01N(0.5) H01O(0.5) C01J(0.67) H01V(0.67) H01W(0.67)
 H01X(0.67) C01K(0.33) H01Y(0.33) H(0.33) HA(0.33) C1(0.5) H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00X(H00C,H00D), C00Z(H00E,H00F), C018(H01A,H01B), C01A(H01F,
 H01G), C01G(H01N,H01O), C1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C019(H01C,H01D,H01E), C01B(H01H,H01I,H01J), C01F(H01K,H01L,H01M), C01H(H01P,
 H01Q,H01R), C01I(H01S,H01T,H01U), C01J(H01V,H01W,H01X), C01K(H01Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.53272(3) 0.49009(3) 0.25205(2) 0.01171(10) Uani 1 1 d . . . . .
F002 F 1.01592(14) 0.20689(14) 0.32250(14) 0.0321(4) Uani 1 1 d . . . . .
F003 F 0.71767(16) 0.00905(15) 0.36762(16) 0.0386(4) Uani 1 1 d . . . . .
F004 F 1.18601(15) -0.01297(16) 0.38090(14) 0.0353(4) Uani 1 1 d . . . . .
O005 O 0.42993(14) 0.76617(15) 0.17413(13) 0.0164(3) Uani 1 1 d . . . . .
O006 O 0.79517(15) 0.35616(15) 0.27511(14) 0.0184(4) Uani 1 1 d . . . . .
O007 O 0.31840(15) 0.65249(16) 0.30908(13) 0.0188(4) Uani 1 1 d . . . . .
F008 F 1.12799(17) -0.22647(16) 0.43486(16) 0.0428(5) Uani 1 1 d . . . . .
F009 F -0.10645(17) 1.17019(17) 0.08419(15) 0.0449(5) Uani 1 1 d . . . . .
O00A O 0.29964(15) 0.66479(15) 0.12858(13) 0.0193(4) Uani 1 1 d . . . . .
F00B F 0.89236(19) -0.21213(16) 0.42713(19) 0.0506(5) Uani 1 1 d . . . . .
O00C O 0.67872(17) 0.23981(16) 0.40175(14) 0.0253(4) Uani 1 1 d . . . . .
O00D O 0.66871(16) 0.25958(17) 0.21897(15) 0.0234(4) Uani 1 1 d . . . . .
F00E F 0.11537(19) 1.19146(17) 0.0966(2) 0.0590(7) Uani 1 1 d . . . . .
F00F F 0.31147(16) 0.99110(19) 0.1536(2) 0.0589(7) Uani 1 1 d . . . . .
F00G F 0.06942(16) 0.73922(17) 0.1824(2) 0.0641(8) Uani 1 1 d . . . . .
N00H N 0.70793(18) 0.47024(19) 0.25249(17) 0.0205(4) Uani 1 1 d . . . . .
N00I N 0.53366(18) 0.66659(18) 0.19253(17) 0.0173(4) Uani 1 1 d . . . . .
N00J N 0.41403(19) 0.5420(2) 0.34599(16) 0.0206(4) Uani 1 1 d . . . . .
N00K N 0.3874(2) 0.55150(19) 0.15023(17) 0.0225(5) Uani 1 1 d . . . . .
F00L F -0.12602(17) 0.9410(2) 0.1292(2) 0.0757(9) Uani 1 1 d . . . . .
N00M N 0.5749(2) 0.3402(2) 0.38455(18) 0.0265(5) Uani 1 1 d . . . . .
N00N N 0.5694(2) 0.3668(2) 0.1839(2) 0.0275(5) Uani 1 1 d . . . . .
C00O C 0.7394(2) 0.5682(2) 0.21109(19) 0.0162(5) Uani 1 1 d . . . . .
C00P C 0.4105(2) 0.4590(2) 0.43576(17) 0.0125(4) Uani 1 1 d . . . . .
C00Q C 0.6351(2) 0.6855(2) 0.1847(2) 0.0191(5) Uani 1 1 d . . . . .
C00R C 0.5145(2) 0.3414(2) 0.46322(18) 0.0146(5) Uani 1 1 d . . . . .
C00S C 0.2027(2) 0.8542(2) 0.16706(18) 0.0172(5) Uani 1 1 d . . . . .
C00T C 0.8662(2) 0.5633(3) 0.1916(2) 0.0271(6) Uani 1 1 d . . . . .
H00A H 0.865948 0.646475 0.141391 0.033 Uiso 1 1 calc R U . . .
H00B H 0.900785 0.502242 0.159258 0.033 Uiso 1 1 calc R U . . .
C00U C 0.3820(2) 0.4891(2) 0.09490(18) 0.0186(5) Uani 1 1 d . . . . .
C00V C 0.4873(2) 0.3735(2) 0.12150(19) 0.0193(5) Uani 1 1 d . . . . .
C00W C 0.8566(2) 0.1209(2) 0.34057(19) 0.0202(5) Uani 1 1 d . . . . .
C00X C 0.5441(2) 0.2343(2) 0.56698(18) 0.0176(5) Uani 1 1 d . . . . .
H00C H 0.502707 0.263392 0.620149 0.021 Uiso 1 1 calc R U . . .
H00D H 0.632280 0.203898 0.587113 0.021 Uiso 1 1 calc R U . . .
C00Y C 0.9788(2) 0.1071(2) 0.3471(2) 0.0226(5) Uani 1 1 d . . . . .
C00Z C 0.3083(2) 0.4771(2) 0.5009(2) 0.0245(6) Uani 1 1 d . . . . .
H00E H 0.286605 0.561478 0.502345 0.029 Uiso 1 1 calc R U . . .
H00F H 0.333184 0.414385 0.573364 0.029 Uiso 1 1 calc R U . . .
C010 C 1.0700(3) -0.0072(3) 0.3780(2) 0.0261(6) Uani 1 1 d . . . . .
C011 C 0.2066(2) 0.9728(3) 0.1461(2) 0.0243(6) Uani 1 1 d . . . . .
C012 C 0.8326(3) 0.0087(3) 0.3693(2) 0.0277(6) Uani 1 1 d . . . . .
C013 C 0.1050(3) 1.0789(3) 0.1175(2) 0.0293(6) Uani 1 1 d . . . . .
C014 C -0.0073(3) 1.0688(3) 0.1114(2) 0.0296(6) Uani 1 1 d . . . . .
C015 C 1.0414(3) -0.1153(3) 0.4052(2) 0.0299(6) Uani 1 1 d . . . . .
C016 C 0.9217(3) -0.1070(3) 0.4006(2) 0.0327(7) Uani 1 1 d . . . . .
C017 C 0.0866(2) 0.8494(3) 0.1606(2) 0.0311(7) Uani 1 1 d . . . . .
C018 C 0.2788(3) 0.5318(3) 0.0137(2) 0.0327(7) Uani 1 1 d . . . . .
H01A H 0.303199 0.486702 -0.033381 0.039 Uiso 1 1 calc R U . . .
H01B H 0.260546 0.622304 -0.028838 0.039 Uiso 1 1 calc R U . . .
C019 C 0.9455(3) 0.5269(3) 0.2892(3) 0.0548(11) Uani 1 1 d . . . . .
H01C H 1.028255 0.521948 0.272087 0.082 Uiso 1 1 calc R U . . .
H01D H 0.945174 0.445180 0.339799 0.082 Uiso 1 1 calc R U . . .
H01E H 0.914710 0.589804 0.319325 0.082 Uiso 1 1 calc R U . . .
C01A C 0.4958(3) 0.2709(3) 0.0854(2) 0.0341(7) Uani 1 1 d . . . . .
H01F H 0.580256 0.233517 0.073355 0.041 Uiso 1 1 calc R U . . .
H01G H 0.443971 0.304882 0.018882 0.041 Uiso 1 1 calc R U . . .
C01B C 0.5055(3) 0.1272(3) 0.5653(3) 0.0416(8) Uani 1 1 d . . . . .
H01H H 0.542475 0.101664 0.509809 0.062 Uiso 1 1 calc R U . . .
H01I H 0.417286 0.154811 0.552096 0.062 Uiso 1 1 calc R U . . .
H01J H 0.532012 0.056195 0.632756 0.062 Uiso 1 1 calc R U . . .
C01C C -0.0166(2) 0.9534(3) 0.1337(3) 0.0371(7) Uani 1 1 d . . . . .
B01D B 0.7453(3) 0.2510(2) 0.3075(2) 0.0178(5) Uani 1 1 d . . . . .
B01E B 0.3192(2) 0.7284(2) 0.1962(2) 0.0159(5) Uani 1 1 d . . . . .
C01F C 0.1985(3) 0.4631(4) 0.4557(4) 0.0574(11) Uani 1 1 d . . . . .
H01K H 0.173969 0.525340 0.383929 0.086 Uiso 1 1 calc R U . . .
H01L H 0.131474 0.475993 0.498371 0.086 Uiso 1 1 calc R U . . .
H01M H 0.219665 0.378828 0.455758 0.086 Uiso 1 1 calc R U . . .
C01G C 0.6493(4) 0.8093(4) 0.1769(4) 0.0115(9) Uiso 0.5 1 d . . P A 1
H01N H 0.586077 0.850527 0.212377 0.014 Uiso 0.5 1 calc R U P A 1
H01O H 0.729520 0.793869 0.210162 0.014 Uiso 0.5 1 calc R U P A 1
C01H C 0.1652(4) 0.5095(5) 0.0608(4) 0.0730(14) Uani 1 1 d . . . . .
H01P H 0.101834 0.535214 0.004706 0.110 Uiso 1 1 calc R U . . .
H01Q H 0.137469 0.558488 0.103676 0.110 Uiso 1 1 calc R U . . .
H01R H 0.183255 0.420312 0.104358 0.110 Uiso 1 1 calc R U . . .
C01I C 0.4542(5) 0.1708(4) 0.1694(4) 0.0747(15) Uani 1 1 d . . . . .
H01S H 0.455178 0.105244 0.144913 0.112 Uiso 1 1 calc R U . . .
H01T H 0.371856 0.209280 0.183187 0.112 Uiso 1 1 calc R U . . .
H01U H 0.508822 0.133984 0.233700 0.112 Uiso 1 1 calc R U . . .
C01J C 0.6365(5) 0.8920(5) 0.0605(4) 0.0462(12) Uiso 0.67 1 d . . P A 1
H01V H 0.697334 0.848472 0.025827 0.069 Uiso 0.67 1 calc R U P A 1
H01W H 0.648593 0.970857 0.051863 0.069 Uiso 0.67 1 calc R U P A 1
H01X H 0.555533 0.909506 0.029249 0.069 Uiso 0.67 1 calc R U P A 1
C01K C 0.6545(9) 0.8676(9) 0.2042(8) 0.036(2) Uiso 0.33 1 d . . P A 2
H01Y H 0.658153 0.952358 0.167095 0.054 Uiso 0.33 1 calc R U P A 2
H H 0.727321 0.816010 0.253238 0.054 Uiso 0.33 1 calc R U P A 2
HA H 0.582872 0.871455 0.242591 0.054 Uiso 0.33 1 calc R U P A 2
C1 C 0.6472(5) 0.8118(5) 0.1279(5) 0.0216(11) Uiso 0.5 1 d . . P A 2
H1A H 0.721079 0.804171 0.091012 0.026 Uiso 0.5 1 calc R U P A 2
H1B H 0.576594 0.866233 0.075487 0.026 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 N00H 1.989(2) . ?
Ni01 N00I 1.999(2) . ?
Ni01 N00J 2.004(2) . ?
Ni01 N00K 2.000(2) . ?
Ni01 N00M 1.979(2) . ?
Ni01 N00N 2.003(2) . ?
F002 C00Y 1.341(3) . ?
F003 C012 1.345(3) . ?
F004 C010 1.339(3) . ?
O005 N00I 1.370(3) . ?
O005 B01E 1.495(3) . ?
O006 N00H 1.371(3) . ?
O006 B01D 1.486(3) . ?
O007 N00J 1.378(3) . ?
O007 B01E 1.492(3) . ?
F008 C015 1.334(3) . ?
F009 C014 1.339(3) . ?
O00A N00K 1.368(3) . ?
O00A B01E 1.491(3) . ?
F00B C016 1.347(3) . ?
O00C N00M 1.378(3) . ?
O00C B01D 1.490(3) . ?
O00D N00N 1.378(3) . ?
O00D B01D 1.498(3) . ?
F00E C013 1.338(3) . ?
F00F C011 1.328(3) . ?
F00G C017 1.343(3) . ?
N00H C00O 1.282(3) . ?
N00I C00Q 1.274(3) . ?
N00J C00P 1.285(3) . ?
N00K C00U 1.288(3) . ?
F00L C01C 1.342(3) . ?
N00M C00R 1.289(3) . ?
N00N C00V 1.278(3) . ?
C00O C00Q 1.487(3) . ?
C00O C00T 1.487(3) . ?
C00P C00R 1.485(3) . ?
C00P C00Z 1.492(3) . ?
C00Q C01G 1.536(5) . ?
C00Q C1 1.493(6) . ?
C00R C00X 1.492(3) . ?
C00S C011 1.382(4) . ?
C00S C017 1.386(4) . ?
C00S B01E 1.622(4) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00T C019 1.504(4) . ?
C00U C00V 1.480(4) . ?
C00U C018 1.499(4) . ?
C00V C01A 1.495(3) . ?
C00W C00Y 1.389(4) . ?
C00W C012 1.392(4) . ?
C00W B01D 1.618(4) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C00X C01B 1.521(4) . ?
C00Y C010 1.382(4) . ?
C00Z H00E 0.9900 . ?
C00Z H00F 0.9900 . ?
C00Z C01F 1.532(5) . ?
C010 C015 1.375(4) . ?
C011 C013 1.386(4) . ?
C012 C016 1.382(4) . ?
C013 C014 1.367(4) . ?
C014 C01C 1.363(5) . ?
C015 C016 1.375(4) . ?
C017 C01C 1.385(4) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C018 C01H 1.521(5) . ?
C019 H01C 0.9800 . ?
C019 H01D 0.9800 . ?
C019 H01E 0.9800 . ?
C01A H01F 0.9900 . ?
C01A H01G 0.9900 . ?
C01A C01I 1.534(5) . ?
C01B H01H 0.9800 . ?
C01B H01I 0.9800 . ?
C01B H01J 0.9800 . ?
C01F H01K 0.9800 . ?
C01F H01L 0.9800 . ?
C01F H01M 0.9800 . ?
C01G H01N 0.9900 . ?
C01G H01O 0.9900 . ?
C01G C01J 1.531(7) . ?
C01H H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01I H01T 0.9800 . ?
C01I H01U 0.9800 . ?
C01J H01V 0.9800 . ?
C01J H01W 0.9800 . ?
C01J H01X 0.9800 . ?
C01K H01Y 0.9800 . ?
C01K H 0.9800 . ?
C01K HA 0.9800 . ?
C01K C1 1.481(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

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
N00H Ni01 N00I 76.72(8) . . ?
N00H Ni01 N00J 129.29(9) . . ?
N00H Ni01 N00K 139.46(10) . . ?
N00H Ni01 N00N 86.15(9) . . ?
N00I Ni01 N00J 86.57(9) . . ?
N00I Ni01 N00K 86.17(8) . . ?
N00I Ni01 N00N 128.44(10) . . ?
N00K Ni01 N00J 85.07(9) . . ?
N00K Ni01 N00N 76.16(9) . . ?
N00M Ni01 N00H 87.25(9) . . ?
N00M Ni01 N00I 140.83(10) . . ?
N00M Ni01 N00J 76.31(9) . . ?
N00M Ni01 N00K 126.14(10) . . ?
N00M Ni01 N00N 84.85(10) . . ?
N00N Ni01 N00J 137.84(10) . . ?
N00I O005 B01E 113.03(17) . . ?
N00H O006 B01D 113.01(18) . . ?
N00J O007 B01E 112.60(18) . . ?
N00K O00A B01E 112.58(17) . . ?
N00M O00C B01D 112.99(18) . . ?
N00N O00D B01D 112.62(17) . . ?
O006 N00H Ni01 122.09(14) . . ?
C00O N00H Ni01 118.77(17) . . ?
C00O N00H O006 117.7(2) . . ?
O005 N00I Ni01 121.80(14) . . ?
C00Q N00I Ni01 118.53(17) . . ?
C00Q N00I O005 119.01(19) . . ?
O007 N00J Ni01 121.81(15) . . ?
C00P N00J Ni01 118.46(17) . . ?
C00P N00J O007 117.8(2) . . ?
O00A N00K Ni01 122.21(14) . . ?
C00U N00K Ni01 119.06(18) . . ?
C00U N00K O00A 118.3(2) . . ?
O00C N00M Ni01 121.93(15) . . ?
C00R N00M Ni01 120.03(17) . . ?
C00R N00M O00C 117.3(2) . . ?
O00D N00N Ni01 121.80(16) . . ?
C00V N00N Ni01 118.93(18) . . ?
C00V N00N O00D 117.7(2) . . ?
N00H C00O C00Q 112.2(2) . . ?
N00H C00O C00T 123.2(2) . . ?
C00Q C00O C00T 124.6(2) . . ?
N00J C00P C00R 112.5(2) . . ?
N00J C00P C00Z 123.1(2) . . ?
C00R C00P C00Z 124.4(2) . . ?
N00I C00Q C00O 112.8(2) . . ?
N00I C00Q C01G 122.7(3) . . ?
N00I C00Q C1 123.0(3) . . ?
C00O C00Q C01G 122.7(2) . . ?
C00O C00Q C1 122.2(3) . . ?
N00M C00R C00P 111.6(2) . . ?
N00M C00R C00X 123.2(2) . . ?
C00P C00R C00X 125.1(2) . . ?
C011 C00S C017 113.7(2) . . ?
C011 C00S B01E 125.6(2) . . ?
C017 C00S B01E 120.7(2) . . ?
C00O C00T H00A 109.0 . . ?
C00O C00T H00B 109.0 . . ?
C00O C00T C019 113.1(3) . . ?
H00A C00T H00B 107.8 . . ?
C019 C00T H00A 109.0 . . ?
C019 C00T H00B 109.0 . . ?
N00K C00U C00V 112.4(2) . . ?
N00K C00U C018 122.3(2) . . ?
C00V C00U C018 125.3(2) . . ?
N00N C00V C00U 112.6(2) . . ?
N00N C00V C01A 122.7(3) . . ?
C00U C00V C01A 124.6(2) . . ?
C00Y C00W C012 114.2(2) . . ?
C00Y C00W B01D 126.3(2) . . ?
C012 C00W B01D 119.5(2) . . ?
C00R C00X H00C 109.3 . . ?
C00R C00X H00D 109.3 . . ?
C00R C00X C01B 111.7(2) . . ?
H00C C00X H00D 107.9 . . ?
C01B C00X H00C 109.3 . . ?
C01B C00X H00D 109.3 . . ?
F002 C00Y C00W 121.0(2) . . ?
F002 C00Y C010 115.3(2) . . ?
C010 C00Y C00W 123.7(2) . . ?
C00P C00Z H00E 109.7 . . ?
C00P C00Z H00F 109.7 . . ?
C00P C00Z C01F 110.0(3) . . ?
H00E C00Z H00F 108.2 . . ?
C01F C00Z H00E 109.7 . . ?
C01F C00Z H00F 109.7 . . ?
F004 C010 C00Y 120.3(2) . . ?
F004 C010 C015 119.9(2) . . ?
C015 C010 C00Y 119.8(3) . . ?
F00F C011 C00S 120.6(2) . . ?
F00F C011 C013 115.6(2) . . ?
C00S C011 C013 123.8(2) . . ?
F003 C012 C00W 120.0(2) . . ?
F003 C012 C016 116.4(2) . . ?
C016 C012 C00W 123.5(3) . . ?
F00E C013 C011 120.7(3) . . ?
F00E C013 C014 119.4(3) . . ?
C014 C013 C011 119.9(3) . . ?
F009 C014 C013 120.7(3) . . ?
F009 C014 C01C 120.6(3) . . ?
C01C C014 C013 118.8(3) . . ?
F008 C015 C010 120.8(3) . . ?
F008 C015 C016 120.3(3) . . ?
C016 C015 C010 118.9(3) . . ?
F00B C016 C012 120.6(3) . . ?
F00B C016 C015 119.5(3) . . ?
C015 C016 C012 119.9(3) . . ?
F00G C017 C00S 120.0(2) . . ?
F00G C017 C01C 116.3(2) . . ?
C01C C017 C00S 123.7(3) . . ?
C00U C018 H01A 109.1 . . ?
C00U C018 H01B 109.1 . . ?
C00U C018 C01H 112.6(3) . . ?
H01A C018 H01B 107.8 . . ?
C01H C018 H01A 109.1 . . ?
C01H C018 H01B 109.1 . . ?
C00T C019 H01C 109.5 . . ?
C00T C019 H01D 109.5 . . ?
C00T C019 H01E 109.5 . . ?
H01C C019 H01D 109.5 . . ?
H01C C019 H01E 109.5 . . ?
H01D C019 H01E 109.5 . . ?
C00V C01A H01F 109.9 . . ?
C00V C01A H01G 109.9 . . ?
C00V C01A C01I 108.8(3) . . ?
H01F C01A H01G 108.3 . . ?
C01I C01A H01F 109.9 . . ?
C01I C01A H01G 109.9 . . ?
C00X C01B H01H 109.5 . . ?
C00X C01B H01I 109.5 . . ?
C00X C01B H01J 109.5 . . ?
H01H C01B H01I 109.5 . . ?
H01H C01B H01J 109.5 . . ?
H01I C01B H01J 109.5 . . ?
F00L C01C C014 119.8(3) . . ?
F00L C01C C017 120.1(3) . . ?
C014 C01C C017 120.0(3) . . ?
O006 B01D O00C 113.0(2) . . ?
O006 B01D O00D 111.2(2) . . ?
O006 B01D C00W 108.7(2) . . ?
O00C B01D O00D 111.3(2) . . ?
O00C B01D C00W 105.39(19) . . ?
O00D B01D C00W 106.9(2) . . ?
O005 B01E C00S 108.25(19) . . ?
O007 B01E O005 112.58(19) . . ?
O007 B01E C00S 105.8(2) . . ?
O00A B01E O005 111.7(2) . . ?
O00A B01E O007 111.95(19) . . ?
O00A B01E C00S 106.11(19) . . ?
C00Z C01F H01K 109.5 . . ?
C00Z C01F H01L 109.5 . . ?
C00Z C01F H01M 109.5 . . ?
H01K C01F H01L 109.5 . . ?
H01K C01F H01M 109.5 . . ?
H01L C01F H01M 109.5 . . ?
C00Q C01G H01N 110.4 . . ?
C00Q C01G H01O 110.4 . . ?
H01N C01G H01O 108.6 . . ?
C01J C01G C00Q 106.8(4) . . ?
C01J C01G H01N 110.4 . . ?
C01J C01G H01O 110.4 . . ?
C018 C01H H01P 109.5 . . ?
C018 C01H H01Q 109.5 . . ?
C018 C01H H01R 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
H01P C01H H01R 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
C01A C01I H01S 109.5 . . ?
C01A C01I H01T 109.5 . . ?
C01A C01I H01U 109.5 . . ?
H01S C01I H01T 109.5 . . ?
H01S C01I H01U 109.5 . . ?
H01T C01I H01U 109.5 . . ?
C01G C01J H01V 109.5 . . ?
C01G C01J H01W 109.5 . . ?
C01G C01J H01X 109.5 . . ?
H01V C01J H01W 109.5 . . ?
H01V C01J H01X 109.5 . . ?
H01W C01J H01X 109.5 . . ?
H01Y C01K H 109.5 . . ?
H01Y C01K HA 109.5 . . ?
H C01K HA 109.5 . . ?
C1 C01K H01Y 109.5 . . ?
C1 C01K H 109.5 . . ?
C1 C01K HA 109.5 . . ?
C00Q C1 H1A 109.9 . . ?
C00Q C1 H1B 109.9 . . ?
C01K C1 C00Q 108.9(6) . . ?
C01K C1 H1A 109.9 . . ?
C01K C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?

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 N00H C00O C00Q 9.8(3) . . . . ?
Ni01 N00H C00O C00T -169.8(2) . . . . ?
Ni01 N00I C00Q C00O 6.8(3) . . . . ?
Ni01 N00I C00Q C01G -158.4(3) . . . . ?
Ni01 N00I C00Q C1 171.0(3) . . . . ?
Ni01 N00J C00P C00R 11.6(3) . . . . ?
Ni01 N00J C00P C00Z -164.60(19) . . . . ?
Ni01 N00K C00U C00V 2.9(3) . . . . ?
Ni01 N00K C00U C018 -177.3(2) . . . . ?
Ni01 N00M C00R C00P 5.2(3) . . . . ?
Ni01 N00M C00R C00X -177.27(18) . . . . ?
Ni01 N00N C00V C00U 10.3(3) . . . . ?
Ni01 N00N C00V C01A -166.3(2) . . . . ?
F002 C00Y C010 F004 -0.6(4) . . . . ?
F002 C00Y C010 C015 179.8(2) . . . . ?
F003 C012 C016 F00B 0.2(4) . . . . ?
F003 C012 C016 C015 -179.5(3) . . . . ?
F004 C010 C015 F008 0.1(4) . . . . ?
F004 C010 C015 C016 -179.3(3) . . . . ?
O005 N00I C00Q C00O 177.66(19) . . . . ?
O005 N00I C00Q C01G 12.4(4) . . . . ?
O005 N00I C00Q C1 -18.1(5) . . . . ?
O006 N00H C00O C00Q 176.53(19) . . . . ?
O006 N00H C00O C00T -3.1(4) . . . . ?
O007 N00J C00P C00R 176.19(19) . . . . ?
O007 N00J C00P C00Z 0.0(3) . . . . ?
F008 C015 C016 F00B 0.6(4) . . . . ?
F008 C015 C016 C012 -179.7(3) . . . . ?
F009 C014 C01C F00L -0.6(5) . . . . ?
F009 C014 C01C C017 179.3(3) . . . . ?
O00A N00K C00U C00V 175.64(19) . . . . ?
O00A N00K C00U C018 -4.6(4) . . . . ?
O00C N00M C00R C00P 175.6(2) . . . . ?
O00C N00M C00R C00X -6.9(4) . . . . ?
O00D N00N C00V C00U 176.3(2) . . . . ?
O00D N00N C00V C01A -0.4(4) . . . . ?
F00E C013 C014 F009 0.4(4) . . . . ?
F00E C013 C014 C01C -179.5(3) . . . . ?
F00F C011 C013 F00E 1.7(4) . . . . ?
F00F C011 C013 C014 -177.7(3) . . . . ?
F00G C017 C01C F00L -0.8(5) . . . . ?
F00G C017 C01C C014 179.4(3) . . . . ?
N00H O006 B01D O00C -59.1(3) . . . . ?
N00H O006 B01D O00D 66.8(2) . . . . ?
N00H O006 B01D C00W -175.72(19) . . . . ?
N00H C00O C00Q N00I -10.6(3) . . . . ?
N00H C00O C00Q C01G 154.6(3) . . . . ?
N00H C00O C00Q C1 -175.0(3) . . . . ?
N00H C00O C00T C019 -75.4(3) . . . . ?
N00I O005 B01E O007 65.7(3) . . . . ?
N00I O005 B01E O00A -61.3(2) . . . . ?
N00I O005 B01E C00S -177.75(18) . . . . ?
N00I C00Q C01G C01J -92.0(4) . . . . ?
N00I C00Q C1 C01K 96.6(6) . . . . ?
N00J O007 B01E O005 -61.3(3) . . . . ?
N00J O007 B01E O00A 65.6(2) . . . . ?
N00J O007 B01E C00S -179.29(18) . . . . ?
N00J C00P C00R N00M -10.6(3) . . . . ?
N00J C00P C00R C00X 171.9(2) . . . . ?
N00J C00P C00Z C01F 75.1(3) . . . . ?
N00K O00A B01E O005 66.7(2) . . . . ?
N00K O00A B01E O007 -60.6(3) . . . . ?
N00K O00A B01E C00S -175.49(18) . . . . ?
N00K C00U C00V N00N -8.4(3) . . . . ?
N00K C00U C00V C01A 168.2(2) . . . . ?
N00K C00U C018 C01H -75.8(4) . . . . ?
N00M O00C B01D O006 66.0(3) . . . . ?
N00M O00C B01D O00D -60.0(3) . . . . ?
N00M O00C B01D C00W -175.5(2) . . . . ?
N00M C00R C00X C01B -75.0(3) . . . . ?
N00N O00D B01D O006 -62.0(3) . . . . ?
N00N O00D B01D O00C 64.9(3) . . . . ?
N00N O00D B01D C00W 179.5(2) . . . . ?
N00N C00V C01A C01I 82.2(4) . . . . ?
C00O C00Q C01G C01J 104.2(4) . . . . ?
C00O C00Q C1 C01K -100.7(5) . . . . ?
C00P C00R C00X C01B 102.2(3) . . . . ?
C00Q C00O C00T C019 105.1(3) . . . . ?
C00R C00P C00Z C01F -100.6(3) . . . . ?
C00S C011 C013 F00E -178.9(3) . . . . ?
C00S C011 C013 C014 1.8(4) . . . . ?
C00S C017 C01C F00L -180.0(3) . . . . ?
C00S C017 C01C C014 0.2(5) . . . . ?
C00T C00O C00Q N00I 169.0(2) . . . . ?
C00T C00O C00Q C01G -25.8(4) . . . . ?
C00T C00O C00Q C1 4.7(5) . . . . ?
C00U C00V C01A C01I -94.0(3) . . . . ?
C00V C00U C018 C01H 104.0(3) . . . . ?
C00W C00Y C010 F004 179.0(2) . . . . ?
C00W C00Y C010 C015 -0.6(4) . . . . ?
C00W C012 C016 F00B -179.8(3) . . . . ?
C00W C012 C016 C015 0.5(5) . . . . ?
C00Y C00W C012 F003 179.2(2) . . . . ?
C00Y C00W C012 C016 -0.7(4) . . . . ?
C00Y C00W B01D O006 5.4(3) . . . . ?
C00Y C00W B01D O00C -116.0(3) . . . . ?
C00Y C00W B01D O00D 125.5(3) . . . . ?
C00Y C010 C015 F008 179.8(2) . . . . ?
C00Y C010 C015 C016 0.3(4) . . . . ?
C00Z C00P C00R N00M 165.5(2) . . . . ?
C00Z C00P C00R C00X -12.0(4) . . . . ?
C010 C015 C016 F00B -179.9(3) . . . . ?
C010 C015 C016 C012 -0.3(4) . . . . ?
C011 C00S C017 F00G -177.9(3) . . . . ?
C011 C00S C017 C01C 1.3(4) . . . . ?
C011 C00S B01E O005 -12.0(3) . . . . ?
C011 C00S B01E O007 108.9(3) . . . . ?
C011 C00S B01E O00A -132.1(3) . . . . ?
C011 C013 C014 F009 179.8(3) . . . . ?
C011 C013 C014 C01C -0.1(4) . . . . ?
C012 C00W C00Y F002 -179.6(2) . . . . ?
C012 C00W C00Y C010 0.8(4) . . . . ?
C012 C00W B01D O006 -176.9(2) . . . . ?
C012 C00W B01D O00C 61.7(3) . . . . ?
C012 C00W B01D O00D -56.8(3) . . . . ?
C013 C014 C01C F00L 179.4(3) . . . . ?
C013 C014 C01C C017 -0.8(5) . . . . ?
C017 C00S C011 F00F 177.2(3) . . . . ?
C017 C00S C011 C013 -2.3(4) . . . . ?
C017 C00S B01E O005 167.6(2) . . . . ?
C017 C00S B01E O007 -71.5(3) . . . . ?
C017 C00S B01E O00A 47.5(3) . . . . ?
C018 C00U C00V N00N 171.8(3) . . . . ?
C018 C00U C00V C01A -11.6(4) . . . . ?
B01D O006 N00H Ni01 -5.0(3) . . . . ?
B01D O006 N00H C00O -171.2(2) . . . . ?
B01D O00C N00M Ni01 -6.5(3) . . . . ?
B01D O00C N00M C00R -176.7(2) . . . . ?
B01D O00D N00N Ni01 -2.7(3) . . . . ?
B01D O00D N00N C00V -168.2(2) . . . . ?
B01D C00W C00Y F002 -1.8(4) . . . . ?
B01D C00W C00Y C010 178.6(2) . . . . ?
B01D C00W C012 F003 1.2(4) . . . . ?
B01D C00W C012 C016 -178.7(3) . . . . ?
B01E O005 N00I Ni01 -3.9(2) . . . . ?
B01E O005 N00I C00Q -174.4(2) . . . . ?
B01E O007 N00J Ni01 -3.2(3) . . . . ?
B01E O007 N00J C00P -167.2(2) . . . . ?
B01E O00A N00K Ni01 -5.7(3) . . . . ?
B01E O00A N00K C00U -178.2(2) . . . . ?
B01E C00S C011 F00F -3.2(4) . . . . ?
B01E C00S C011 C013 177.4(3) . . . . ?
B01E C00S C017 F00G 2.5(4) . . . . ?
B01E C00S C017 C01C -178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, Ethyl ether'
