#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:09:12 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709862.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709862
loop_
_publ_author_name
'Xin, Shu-Sheng'
'Deng, Yan-Ling'
'Pan, Chun-Yang'
_publ_section_title
;
 The crystal structure and oxygen reduction reaction of Ni(ii)-complex
 templated borate-sulfate and borate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00213B
_journal_year                    2022
_chemical_formula_moiety         'C12 H24 N6 Ni O3, 2(B5 H4 O10)'
_chemical_formula_sum            'C12 H32 B10 N6 Ni O23'
_chemical_formula_weight         795.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8428(3)
_cell_length_b                   11.2042(2)
_cell_length_c                   33.9565(7)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.17
_cell_volume                     6585.4(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            92669
_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         26.376
_diffrn_reflns_theta_min         1.920
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         13456
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+4.4924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10627
_reflns_number_total             13456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00213b2.cif
_cod_data_source_block           mo_1215_3_0m
_cod_database_code               7709862
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00C(0.051) H00I(0.05) H00M(0.047) H00O(0.047) H00P(0.049)
 H00V(0.049) H00X(0.051) H00Y(0.053) H00A(0.052) H00B(0.052) H01A(0.051)
 H01B(0.051) H011(0.051) H012(0.052) H013(0.05) H014(0.054) H015(0.053)
 H016(0.055) H01H(0.053) H01I(0.053) H018(0.057) H019(0.058) H01J(0.054)
 H01K(0.054) H01C(0.058) H01D(0.058) H01L(0.062) H01M(0.062) H01P(0.043)
 H01Q(0.048) H01R(0.042) H01S(0.039) H01T(0.047) H01E(0.065) H01F(0.065)
 H01G(0.065) H01V(0.047) H01W(0.042) H01N(0.067) H01O(0.067) H01U(0.067)
 H01Y(0.05) H01Z(0.051) H020(0.044) H022(0.056) H023(0.055) H024(0.052)
 H02H(0.072) H02I(0.072) H02J(0.072) H02A(0.075) H02B(0.075) H02C(0.075)
 H028(0.053) H029(0.064) H02D(0.057) H02E(0.08) H02F(0.08) H02G(0.08)
 H02Q(0.054) H02V(0.059) H02K(0.09) H02L(0.09) H02M(0.09)
 Fixed X: H00C(0.714342) H00I(0.783573) H00M(1.079093) H00O(-0.075655)
 H00P(0.422327) H00V(0.206642) H00X(0.064571) H00Y(0.575479) H00A(0.761565)
 H00B(0.802164) H01A(0.737785) H01B(0.692729) H011(0.948653) H012(0.42664)
 H013(0.293361) H014(0.578639) H015(0.435391) H016(1.072487) H01H(0.762531)
 H01I(0.805721) H018(0.545774) H019(-0.077451) H01J(0.732899) H01K(0.693045)
 H01C(0.756479) H01D(0.691483) H01L(0.713135) H01M(0.789318) H01P(0.732209)
 H01Q(0.907224) H01R(0.772349) H01S(0.886616) H01T(0.585527) H01E(1.073659)
 H01F(1.083818) H01G(1.02623) H01V(0.585078) H01W(0.615451) H01N(0.429401)
 H01O(0.416671) H01U(0.477877) H01Y(0.730169) H01Z(1.039191) H020(0.612224)
 H022(0.722987) H023(0.912405) H024(0.456052) H02H(0.715302) H02I(0.805904)
 H02J(0.774462) H02A(0.473153) H02B(0.40933) H02C(0.434409) H028(0.454482)
 H029(0.770607) H02D(0.767895) H02E(0.73699) H02F(0.789434) H02G(0.697412)
 H02Q(0.883235) H02V(1.042596) H02K(1.021567) H02L(1.084306) H02M(1.065922)
 Fixed Y: H00C(0.682016) H00I(0.753504) H00M(0.427422) H00O(1.014377)
 H00P(0.482759) H00V(0.689676) H00X(0.704368) H00Y(0.43101) H00A(0.591946)
 H00B(0.490474) H01A(0.640573) H01B(0.539427) H011(0.744375) H012(1.01009)
 H013(0.749636) H014(0.960855) H015(0.705689) H016(0.954548) H01H(0.697241)
 H01I(0.594352) H018(0.741254) H019(0.486841) H01J(0.663091) H01K(0.559616)
 H01C(0.361497) H01D(0.360263) H01L(0.394834) H01M(0.393137) H01P(0.815583)
 H01Q(0.616744) H01R(0.866625) H01S(0.522589) H01T(0.679851) H01E(0.45896)
 H01F(0.599682) H01G(0.525925) H01V(0.656876) H01W(0.57925) H01N(0.513318)
 H01O(0.653662) H01U(0.58391) H01Y(1.067862) H01Z(0.602552) H020(0.49268)
 H022(0.855151) H023(0.708317) H024(0.663962) H02H(1.156156) H02I(1.158958)
 H02J(1.086248) H02A(0.451015) H02B(0.475371) H02C(0.580193) H028(0.627454)
 H029(0.784456) H02D(0.99975) H02E(1.037893) H02F(1.102739) H02G(1.102169)
 H02Q(0.549246) H02V(0.678539) H02K(0.513215) H02L(0.522056) H02M(0.636289)
 Fixed Z: H00C(0.261963) H00I(0.485055) H00M(0.256849) H00O(0.496234)
 H00P(0.497395) H00V(0.249658) H00X(0.363873) H00Y(0.25014) H00A(0.200782)
 H00B(0.196243) H01A(0.054269) H01B(0.050542) H011(0.393966) H012(0.501489)
 H013(0.499354) H014(0.25315) H015(0.384503) H016(0.247889) H01H(0.693415)
 H01I(0.696002) H018(0.354181) H019(0.496941) H01J(0.546364) H01K(0.549656)
 H01C(0.096919) H01D(0.112051) H01L(0.625793) H01M(0.623948) H01P(0.074838)
 H01Q(0.193881) H01R(0.675282) H01S(0.079607) H01T(0.555432) H01E(0.114638)
 H01F(0.109742) H01G(0.074701) H01V(0.063636) H01W(0.669653) H01N(0.639201)
 H01O(0.643462) H01U(0.678063) H01Y(0.575478) H01Z(0.182909) H020(0.169315)
 H022(0.555752) H023(0.683369) H024(0.569276) H02H(0.653259) H02I(0.65547)
 H02J(0.688725) H02A(0.170261) H02B(0.128984) H02C(0.161533) H028(0.075955)
 H029(0.193439) H02D(0.177864) H02E(0.066317) H02F(0.105388) H02G(0.098206)
 H02Q(0.576409) H02V(0.670839) H02K(0.574981) H02L(0.617476) H02M(0.588437)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.74720(2) 0.56881(3) 0.12556(2) 0.02884(8) Uani 1 1 d . . . . .
Ni02 Ni 0.74941(2) 0.62870(3) 0.62121(2) 0.02926(8) Uani 1 1 d D . . . .
O003 O 0.12489(8) 0.75115(14) 0.49979(4) 0.0287(3) Uani 1 1 d . . . . .
O004 O 0.37467(8) 0.69678(14) 0.24762(4) 0.0291(3) Uani 1 1 d . . . . .
O005 O 0.04637(8) 0.74117(14) 0.43076(5) 0.0301(3) Uani 1 1 d . . . . .
O006 O 0.53174(8) 0.74785(14) 0.42323(4) 0.0295(3) Uani 1 1 d . . . . .
O007 O 0.50125(8) 0.85538(14) 0.47918(5) 0.0291(3) Uani 1 1 d . . . . .
O008 O 0.96411(8) 0.70692(14) 0.32644(4) 0.0297(3) Uani 1 1 d . . . . .
O009 O 0.45480(8) 0.69590(15) 0.31660(5) 0.0304(3) Uani 1 1 d . . . . .
O00A O 1.00164(8) 0.58435(14) 0.27580(5) 0.0292(3) Uani 1 1 d . . . . .
O00B O 0.74872(9) 0.67458(16) 0.24906(5) 0.0342(4) Uani 1 1 d . . . . .
H00C H 0.714342 0.682016 0.261963 0.051 Uiso 1 1 calc R U . . .
O00C O 0.49988(8) 0.63892(14) 0.47787(5) 0.0292(3) Uani 1 1 d . . . . .
O00D O 0.61797(8) 0.74557(14) 0.49059(5) 0.0303(3) Uani 1 1 d . . . . .
O00E O 0.38982(8) 0.74719(14) 0.48569(5) 0.0305(3) Uani 1 1 d . . . . .
O00F O 0.88168(8) 0.68479(15) 0.25870(4) 0.0301(3) Uani 1 1 d . . . . .
O00G O 0.99698(8) 0.79994(14) 0.26915(5) 0.0288(3) Uani 1 1 d . . . . .
O00H O 0.00698(8) 0.64258(13) 0.48508(5) 0.0292(3) Uani 1 1 d . . . . .
O00I O 0.75046(8) 0.75118(16) 0.49890(5) 0.0332(4) Uani 1 1 d . . . . .
H00I H 0.783573 0.753504 0.485055 0.050 Uiso 1 1 calc R U . . .
O00J O -0.10951(8) 0.75135(14) 0.48103(5) 0.0305(3) Uani 1 1 d . . . . .
O00K O 0.66798(8) 0.77327(15) 0.43231(5) 0.0307(3) Uani 1 1 d . . . . .
O00L O 0.00639(8) 0.85783(13) 0.48168(5) 0.0287(3) Uani 1 1 d . . . . .
O00M O 1.11021(8) 0.48492(14) 0.26147(5) 0.0314(3) Uani 1 1 d . . . . .
H00M H 1.079093 0.427422 0.256849 0.047 Uiso 1 1 calc R U . . .
O00N O 1.10988(8) 0.69247(14) 0.26480(5) 0.0308(3) Uani 1 1 d . . . . .
O00O O -0.10707(8) 0.95774(14) 0.48971(5) 0.0314(3) Uani 1 1 d . . . . .
H00O H -0.075655 1.014377 0.496234 0.047 Uiso 1 1 calc R U . . .
O00P O 0.39086(9) 0.53968(14) 0.49201(5) 0.0329(4) Uani 1 1 d . . . . .
H00P H 0.422327 0.482759 0.497395 0.049 Uiso 1 1 calc R U . . .
O00Q O 0.60881(8) 0.69511(14) 0.26535(5) 0.0318(3) Uani 1 1 d . . . . .
O00R O 0.49333(8) 0.80359(14) 0.26364(5) 0.0292(3) Uani 1 1 d . . . . .
O00S O 0.82679(8) 0.71199(15) 0.31553(5) 0.0332(4) Uani 1 1 d . . . . .
O00T O 0.18355(8) 0.72444(15) 0.44420(5) 0.0328(4) Uani 1 1 d . . . . .
O00U O 0.49275(8) 0.58791(14) 0.26330(5) 0.0292(3) Uani 1 1 d . . . . .
O00V O 0.24126(8) 0.69276(16) 0.23677(5) 0.0327(4) Uani 1 1 d . . . . .
H00V H 0.206642 0.689676 0.249658 0.049 Uiso 1 1 calc R U . . .
O00W O 0.31835(8) 0.67404(15) 0.30429(5) 0.0326(4) Uani 1 1 d . . . . .
O00X O 0.11045(9) 0.70389(16) 0.37779(5) 0.0339(4) Uani 1 1 d . . . . .
H00X H 0.064571 0.704368 0.363873 0.051 Uiso 1 1 calc R U . . .
O00Y O 0.60502(9) 0.49039(15) 0.25274(5) 0.0354(4) Uani 1 1 d . . . . .
H00Y H 0.575479 0.431010 0.250140 0.053 Uiso 1 1 calc R U . . .
O00Z O 0.75818(9) 0.52639(15) 0.18670(5) 0.0348(4) Uani 1 1 d . . . . .
H00A H 0.761565 0.591946 0.200782 0.052 Uiso 1 1 d R U . . .
H00B H 0.802164 0.490474 0.196243 0.052 Uiso 1 1 d R U . . .
O010 O 0.73784(9) 0.56743(15) 0.06298(5) 0.0339(4) Uani 1 1 d . . . . .
H01A H 0.737785 0.640573 0.054269 0.051 Uiso 1 1 d R U . . .
H01B H 0.692729 0.539427 0.050542 0.051 Uiso 1 1 d R U . . .
O011 O 0.90250(9) 0.74325(16) 0.38044(5) 0.0340(4) Uani 1 1 d . . . . .
H011 H 0.948653 0.744375 0.393966 0.051 Uiso 1 1 calc R U . . .
O012 O 0.39658(9) 0.95143(14) 0.49927(5) 0.0345(4) Uani 1 1 d . . . . .
H012 H 0.426640 1.010090 0.501489 0.052 Uiso 1 1 calc R U . . .
O013 O 0.25827(9) 0.74996(16) 0.51197(5) 0.0332(4) Uani 1 1 d . . . . .
H013 H 0.293361 0.749636 0.499354 0.050 Uiso 1 1 calc R U . . .
O014 O 0.60900(9) 0.90249(15) 0.25830(6) 0.0360(4) Uani 1 1 d . . . . .
H014 H 0.578639 0.960855 0.253150 0.054 Uiso 1 1 calc R U . . .
O015 O 0.39086(9) 0.68849(16) 0.37080(5) 0.0352(4) Uani 1 1 d . . . . .
H015 H 0.435391 0.705689 0.384503 0.053 Uiso 1 1 calc R U . . .
O016 O 1.10257(9) 0.89588(15) 0.25028(6) 0.0369(4) Uani 1 1 d . . . . .
H016 H 1.072487 0.954548 0.247889 0.055 Uiso 1 1 calc R U . . .
O017 O 0.76088(9) 0.62447(15) 0.68414(5) 0.0356(4) Uani 1 1 d . . . . .
H01H H 0.762531 0.697241 0.693415 0.053 Uiso 1 1 d R U . . .
H01I H 0.805721 0.594352 0.696002 0.053 Uiso 1 1 d R U . . .
O018 O 0.59166(9) 0.75140(17) 0.36735(5) 0.0382(4) Uani 1 1 d . . . . .
H018 H 0.545774 0.741254 0.354181 0.057 Uiso 1 1 calc R U . . .
O019 O -0.10733(9) 0.54592(15) 0.49313(6) 0.0390(4) Uani 1 1 d . . . . .
H019 H -0.077451 0.486841 0.496941 0.058 Uiso 1 1 calc R U . . .
O01A O 0.73699(9) 0.59552(15) 0.55951(5) 0.0361(4) Uani 1 1 d . . . . .
H01J H 0.732899 0.663091 0.546364 0.054 Uiso 1 1 d R U . . .
H01K H 0.693045 0.559616 0.549656 0.054 Uiso 1 1 d R U . . .
O01B O 0.73993(10) 0.38164(15) 0.11814(5) 0.0387(4) Uani 1 1 d . . . . .
H01C H 0.756479 0.361497 0.096919 0.058 Uiso 1 1 d R U . . .
H01D H 0.691483 0.360263 0.112051 0.058 Uiso 1 1 d R U . . .
O01C O 0.75211(10) 0.44145(16) 0.62572(6) 0.0414(4) Uani 1 1 d G . . . .
H01L H 0.713135 0.394834 0.625793 0.062 Uiso 1 1 d DG U . . .
H01M H 0.789318 0.393137 0.623948 0.062 Uiso 1 1 d DG U . . .
N01D N 0.74992(11) 0.75310(18) 0.13185(6) 0.0329(4) Uani 1 1 d . . . . .
N01E N 0.63085(11) 0.62795(17) 0.61513(6) 0.0318(4) Uani 1 1 d . . . . .
N01F N 0.74835(11) 0.81410(18) 0.61686(6) 0.0327(4) Uani 1 1 d . . . . .
N01G N 0.75507(11) 1.00386(18) 0.63470(6) 0.0332(4) Uani 1 1 d . . . . .
N01H N 0.86650(11) 0.56708(17) 0.13348(6) 0.0314(4) Uani 1 1 d . . . . .
N01I N 0.62840(11) 0.57140(17) 0.11884(6) 0.0331(4) Uani 1 1 d . . . . .
N01J N 0.98385(11) 0.55525(18) 0.12379(6) 0.0348(4) Uani 1 1 d . . . . .
N01K N 0.74683(11) 0.94506(18) 0.11797(6) 0.0346(4) Uani 1 1 d . . . . .
N01L N 0.51552(11) 0.61341(19) 0.62743(6) 0.0356(4) Uani 1 1 d . . . . .
N01M N 0.86794(11) 0.62678(18) 0.62730(6) 0.0368(5) Uani 1 1 d . . . . .
N01N N 0.51297(12) 0.54614(19) 0.12951(7) 0.0401(5) Uani 1 1 d . . . . .
N01O N 0.98368(13) 0.6010(2) 0.61780(8) 0.0495(4) Uani 1 1 d . . . . .
C01P C 0.74127(14) 0.8339(2) 0.10292(7) 0.0362(5) Uani 1 1 d . . . . .
H01P H 0.732209 0.815583 0.074838 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.91956(14) 0.5954(2) 0.16912(7) 0.0398(6) Uani 1 1 d . . . . .
H01Q H 0.907224 0.616744 0.193881 0.048 Uiso 1 1 calc R U . . .
C01R C 0.76079(14) 0.8898(2) 0.64755(7) 0.0349(5) Uani 1 1 d . . . . .
H01R H 0.772349 0.866625 0.675282 0.042 Uiso 1 1 calc R U . . .
C01S C 0.90793(13) 0.5442(2) 0.10710(7) 0.0327(5) Uani 1 1 d . . . . .
H01S H 0.886616 0.522589 0.079607 0.039 Uiso 1 1 calc R U . . .
C01T C 0.57539(14) 0.6571(2) 0.58059(7) 0.0395(6) Uani 1 1 d . . . . .
H01T H 0.585527 0.679851 0.555432 0.047 Uiso 1 1 calc R U . . .
C01U C 1.04714(14) 0.5331(3) 0.10408(8) 0.0434(6) Uani 1 1 d . . . . .
H01E H 1.073659 0.458960 0.114638 0.065 Uiso 1 1 calc R U . . .
H01F H 1.083818 0.599682 0.109742 0.065 Uiso 1 1 calc R U . . .
H01G H 1.026230 0.525925 0.074701 0.065 Uiso 1 1 calc R U . . .
C01V C 0.57417(14) 0.6191(2) 0.08667(8) 0.0390(6) Uani 1 1 d . . . . .
H01V H 0.585078 0.656876 0.063636 0.047 Uiso 1 1 calc R U . . .
C01W C 0.59209(13) 0.6025(2) 0.64255(7) 0.0346(5) Uani 1 1 d . . . . .
H01W H 0.615451 0.579250 0.669653 0.042 Uiso 1 1 calc R U . . .
C01X C 0.45482(14) 0.5890(3) 0.64882(8) 0.0444(6) Uani 1 1 d . . . . .
H01N H 0.429401 0.513318 0.639201 0.067 Uiso 1 1 calc R U . . .
H01O H 0.416671 0.653662 0.643462 0.067 Uiso 1 1 calc R U . . .
H01U H 0.477877 0.583910 0.678063 0.067 Uiso 1 1 calc R U . . .
C01Y C 0.73788(16) 1.0012(2) 0.59332(8) 0.0416(6) Uani 1 1 d . . . . .
H01Y H 0.730169 1.067862 0.575478 0.050 Uiso 1 1 calc R U . . .
C01Z C 0.99213(15) 0.5879(3) 0.16335(8) 0.0422(6) Uani 1 1 d . . . . .
H01Z H 1.039191 0.602552 0.182909 0.051 Uiso 1 1 calc R U . . .
C020 C 0.58942(14) 0.5297(2) 0.14408(8) 0.0366(5) Uani 1 1 d . . . . .
H020 H 0.612224 0.492680 0.169315 0.044 Uiso 1 1 calc R U . . .
B021 B 0.18810(14) 0.7410(2) 0.48498(8) 0.0292(5) Uani 1 1 d . . . . .
C022 C 0.73403(17) 0.8843(2) 0.58283(8) 0.0466(7) Uani 1 1 d . . . . .
H022 H 0.722987 0.855151 0.555752 0.056 Uiso 1 1 calc R U . . .
C023 C 0.92300(15) 0.6719(3) 0.66005(8) 0.0459(6) Uani 1 1 d . . . . .
H023 H 0.912405 0.708317 0.683369 0.055 Uiso 1 1 calc R U . . .
C024 C 0.50415(15) 0.6486(3) 0.58789(8) 0.0434(6) Uani 1 1 d . . . . .
H024 H 0.456052 0.663962 0.569276 0.052 Uiso 1 1 calc R U . . .
B025 B 0.31227(14) 0.6866(2) 0.26341(8) 0.0289(5) Uani 1 1 d . . . . .
C026 C 0.76336(17) 1.1100(2) 0.66011(8) 0.0477(7) Uani 1 1 d . . . . .
H02H H 0.715302 1.156156 0.653259 0.072 Uiso 1 1 calc R U . . .
H02I H 0.805904 1.158958 0.655470 0.072 Uiso 1 1 calc R U . . .
H02J H 0.774462 1.086248 0.688725 0.072 Uiso 1 1 calc R U . . .
C027 C 0.45252(15) 0.5102(3) 0.14918(9) 0.0497(7) Uani 1 1 d . . . . .
H02A H 0.473153 0.451015 0.170261 0.075 Uiso 1 1 calc R U . . .
H02B H 0.409330 0.475371 0.128984 0.075 Uiso 1 1 calc R U . . .
H02C H 0.434409 0.580193 0.161533 0.075 Uiso 1 1 calc R U . . .
C028 C 0.50231(15) 0.6033(3) 0.09324(8) 0.0441(6) Uani 1 1 d . . . . .
H028 H 0.454482 0.627454 0.075955 0.053 Uiso 1 1 calc R U . . .
C029 C 0.76220(19) 0.8179(3) 0.16701(8) 0.0534(8) Uani 1 1 d . . . . .
H029 H 0.770607 0.784456 0.193439 0.064 Uiso 1 1 calc R U . . .
B02A B 1.07231(14) 0.5854(2) 0.26811(7) 0.0280(5) Uani 1 1 d . . . . .
C02B C 0.76070(17) 0.9361(2) 0.15883(8) 0.0474(7) Uani 1 1 d . . . . .
H02D H 0.767895 0.999750 0.177864 0.057 Uiso 1 1 calc R U . . .
B02C B 0.81961(14) 0.6917(2) 0.27477(8) 0.0287(5) Uani 1 1 d . . . . .
B02D B -0.06843(14) 0.8576(2) 0.48369(7) 0.0277(5) Uani 1 1 d . . . . .
B02E B 0.45325(14) 0.6961(2) 0.27274(8) 0.0281(5) Uani 1 1 d . . . . .
B02F B 0.67830(14) 0.7582(2) 0.47377(8) 0.0285(5) Uani 1 1 d . . . . .
B02G B 0.96070(14) 0.6936(2) 0.28247(8) 0.0282(5) Uani 1 1 d . . . . .
B02H B 0.04674(14) 0.7483(2) 0.47442(8) 0.0277(5) Uani 1 1 d . . . . .
B02I B 0.42839(14) 0.6399(2) 0.48444(7) 0.0283(5) Uani 1 1 d . . . . .
C02J C 0.74229(18) 1.0561(2) 0.09509(9) 0.0530(7) Uani 1 1 d . . . . .
H02E H 0.736990 1.037893 0.066317 0.080 Uiso 1 1 calc R U . . .
H02F H 0.789434 1.102739 0.105388 0.080 Uiso 1 1 calc R U . . .
H02G H 0.697412 1.102169 0.098206 0.080 Uiso 1 1 calc R U . . .
B02K B 0.53806(14) 0.7469(2) 0.46762(8) 0.0281(5) Uani 1 1 d . . . . .
B02L B 0.56714(14) 0.5885(2) 0.26073(8) 0.0292(5) Uani 1 1 d . . . . .
B02M B 0.43077(14) 0.8541(2) 0.48765(8) 0.0277(5) Uani 1 1 d . . . . .
B02N B -0.06839(14) 0.6439(2) 0.48613(8) 0.0288(5) Uani 1 1 d . . . . .
B02O B 0.39043(15) 0.6863(2) 0.33071(8) 0.0305(5) Uani 1 1 d . . . . .
B02P B 0.59421(15) 0.7577(2) 0.40724(8) 0.0298(5) Uani 1 1 d . . . . .
C02Q C 0.90587(15) 0.5850(2) 0.60189(9) 0.0454(6) Uani 1 1 d . . . . .
H02Q H 0.883235 0.549246 0.576409 0.054 Uiso 1 1 calc R U . . .
B02R B 0.11151(14) 0.7236(2) 0.41756(8) 0.0289(5) Uani 1 1 d . . . . .
B02S B 1.06806(14) 0.7986(2) 0.26171(8) 0.0287(5) Uani 1 1 d . . . . .
B02T B 0.56875(14) 0.8025(2) 0.26315(8) 0.0296(5) Uani 1 1 d . . . . .
B02U B 0.90026(15) 0.7207(2) 0.34082(8) 0.0302(5) Uani 1 1 d . . . . .
C02V C 0.99461(16) 0.6555(3) 0.65346(10) 0.0495(4) Uani 1 1 d . . . . .
H02V H 1.042596 0.678539 0.670839 0.059 Uiso 1 1 calc R U . . .
C02W C 1.04375(17) 0.5652(3) 0.59807(11) 0.0602(8) Uani 1 1 d . . . . .
H02K H 1.021567 0.513215 0.574981 0.090 Uiso 1 1 calc R U . . .
H02L H 1.084306 0.522056 0.617476 0.090 Uiso 1 1 calc R U . . .
H02M H 1.065922 0.636289 0.588437 0.090 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O00Z Ni01 O01B 83.17(7) . . ?
O010 Ni01 O00Z 166.42(7) . . ?
O010 Ni01 O01B 83.34(7) . . ?
N01D Ni01 O00Z 97.46(7) . . ?
N01D Ni01 O010 96.08(7) . . ?
N01D Ni01 O01B 177.84(7) . . ?
N01D Ni01 N01H 89.90(8) . . ?
N01D Ni01 N01I 89.72(8) . . ?
N01H Ni01 O00Z 91.33(7) . . ?
N01H Ni01 O010 87.59(7) . . ?
N01H Ni01 O01B 92.15(7) . . ?
N01I Ni01 O00Z 87.68(7) . . ?
N01I Ni01 O010 93.49(7) . . ?
N01I Ni01 O01B 88.24(7) . . ?
N01I Ni01 N01H 178.89(8) . . ?
O017 Ni02 O01C 84.75(7) . . ?
O01A Ni02 O017 168.43(7) . . ?
O01A Ni02 O01C 83.70(7) . . ?
N01E Ni02 O017 86.92(7) . . ?
N01E Ni02 O01A 92.42(7) . . ?
N01E Ni02 O01C 90.46(7) . . ?
N01E Ni02 N01F 90.32(8) . . ?
N01F Ni02 O017 95.26(7) . . ?
N01F Ni02 O01A 96.30(7) . . ?
N01F Ni02 O01C 179.23(7) . . ?
N01M Ni02 O017 93.05(7) . . ?
N01M Ni02 O01A 87.45(8) . . ?
N01M Ni02 O01C 88.72(7) . . ?
N01M Ni02 N01E 179.17(8) . . ?
N01M Ni02 N01F 90.51(8) . . ?
B021 O003 B02H 123.22(18) . . ?
B025 O004 B02E 122.44(18) . . ?
B02R O005 B02H 122.78(18) . . ?
B02P O006 B02K 122.65(18) . . ?
B02M O007 B02K 122.80(18) . . ?
B02U O008 B02G 122.76(18) . . ?
B02O O009 B02E 123.08(18) . . ?
B02A O00A B02G 123.02(18) . . ?
B02C O00B H00C 109.5 . . ?
B02I O00C B02K 122.95(18) . . ?
B02F O00D B02K 123.74(18) . . ?
B02I O00E B02M 119.06(18) . . ?
B02C O00F B02G 123.64(18) . . ?
B02S O00G B02G 123.25(18) . . ?
B02N O00H B02H 122.64(18) . . ?
B02F O00I H00I 109.5 . . ?
B02D O00J B02N 118.48(18) . . ?
B02F O00K B02P 118.58(18) . . ?
B02D O00L B02H 122.34(18) . . ?
B02A O00M H00M 109.5 . . ?
B02A O00N B02S 118.78(18) . . ?
B02D O00O H00O 109.5 . . ?
B02I O00P H00P 109.5 . . ?
B02T O00Q B02L 118.76(18) . . ?
B02T O00R B02E 122.13(18) . . ?
B02C O00S B02U 118.54(18) . . ?
B021 O00T B02R 118.48(18) . . ?
B02L O00U B02E 122.58(18) . . ?
B025 O00V H00V 109.5 . . ?
B025 O00W B02O 118.54(19) . . ?
B02R O00X H00X 109.5 . . ?
B02L O00Y H00Y 109.5 . . ?
Ni01 O00Z H00A 109.3 . . ?
Ni01 O00Z H00B 109.4 . . ?
H00A O00Z H00B 104.4 . . ?
Ni01 O010 H01A 109.4 . . ?
Ni01 O010 H01B 109.4 . . ?
H01A O010 H01B 104.4 . . ?
B02U O011 H011 109.5 . . ?
B02M O012 H012 109.5 . . ?
B021 O013 H013 109.5 . . ?
B02T O014 H014 109.5 . . ?
B02O O015 H015 109.5 . . ?
B02S O016 H016 109.5 . . ?
Ni02 O017 H01H 109.5 . . ?
Ni02 O017 H01I 109.3 . . ?
H01H O017 H01I 104.4 . . ?
B02P O018 H018 109.5 . . ?
B02N O019 H019 109.5 . . ?
Ni02 O01A H01J 109.5 . . ?
Ni02 O01A H01K 109.5 . . ?
H01J O01A H01K 104.3 . . ?
Ni01 O01B H01C 109.4 . . ?
Ni01 O01B H01D 109.2 . . ?
H01C O01B H01D 104.3 . . ?
Ni02 O01C H01L 126.5 . . ?
Ni02 O01C H01M 128.3 . . ?
H01L O01C H01M 104.5 . . ?
C01P N01D Ni01 127.69(17) . . ?
C01P N01D C029 104.6(2) . . ?
C029 N01D Ni01 127.73(17) . . ?
C01T N01E Ni02 126.01(16) . . ?
C01W N01E Ni02 128.85(16) . . ?
C01W N01E C01T 105.1(2) . . ?
C01R N01F Ni02 126.02(16) . . ?
C01R N01F C022 105.0(2) . . ?
C022 N01F Ni02 128.99(17) . . ?
C01R N01G C01Y 107.1(2) . . ?
C01R N01G C026 126.5(2) . . ?
C01Y N01G C026 126.4(2) . . ?
C01Q N01H Ni01 125.01(16) . . ?
C01S N01H Ni01 129.75(16) . . ?
C01S N01H C01Q 105.20(19) . . ?
C01V N01I Ni01 126.42(17) . . ?
C020 N01I Ni01 127.68(17) . . ?
C020 N01I C01V 105.9(2) . . ?
C01S N01J C01U 127.0(2) . . ?
C01S N01J C01Z 107.3(2) . . ?
C01Z N01J C01U 125.7(2) . . ?
C01P N01K C02B 107.5(2) . . ?
C01P N01K C02J 126.9(2) . . ?
C02B N01K C02J 125.6(2) . . ?
C01W N01L C01X 126.7(2) . . ?
C01W N01L C024 107.2(2) . . ?
C024 N01L C01X 126.0(2) . . ?
C023 N01M Ni02 125.62(18) . . ?
C02Q N01M Ni02 128.11(19) . . ?
C02Q N01M C023 106.3(2) . . ?
C020 N01N C027 126.2(2) . . ?
C020 N01N C028 107.7(2) . . ?
C028 N01N C027 126.1(2) . . ?
C02Q N01O C02W 124.9(3) . . ?
C02V N01O C02Q 109.2(2) . . ?
C02V N01O C02W 125.9(3) . . ?
N01D C01P N01K 111.7(2) . . ?
N01D C01P H01P 124.2 . . ?
N01K C01P H01P 124.2 . . ?
N01H C01Q H01Q 125.2 . . ?
C01Z C01Q N01H 109.5(2) . . ?
C01Z C01Q H01Q 125.2 . . ?
N01F C01R N01G 111.7(2) . . ?
N01F C01R H01R 124.2 . . ?
N01G C01R H01R 124.2 . . ?
N01H C01S N01J 111.8(2) . . ?
N01H C01S H01S 124.1 . . ?
N01J C01S H01S 124.1 . . ?
N01E C01T H01T 125.1 . . ?
C024 C01T N01E 109.8(2) . . ?
C024 C01T H01T 125.1 . . ?
N01J C01U H01E 109.5 . . ?
N01J C01U H01F 109.5 . . ?
N01J C01U H01G 109.5 . . ?
H01E C01U H01F 109.5 . . ?
H01E C01U H01G 109.5 . . ?
H01F C01U H01G 109.5 . . ?
N01I C01V H01V 125.5 . . ?
C028 C01V N01I 109.1(2) . . ?
C028 C01V H01V 125.5 . . ?
N01E C01W N01L 111.7(2) . . ?
N01E C01W H01W 124.2 . . ?
N01L C01W H01W 124.2 . . ?
N01L C01X H01N 109.5 . . ?
N01L C01X H01O 109.5 . . ?
N01L C01X H01U 109.5 . . ?
H01N C01X H01O 109.5 . . ?
H01N C01X H01U 109.5 . . ?
H01O C01X H01U 109.5 . . ?
N01G C01Y H01Y 127.0 . . ?
C022 C01Y N01G 106.0(2) . . ?
C022 C01Y H01Y 127.0 . . ?
N01J C01Z H01Z 126.9 . . ?
C01Q C01Z N01J 106.2(2) . . ?
C01Q C01Z H01Z 126.9 . . ?
N01I C020 N01N 111.2(2) . . ?
N01I C020 H020 124.4 . . ?
N01N C020 H020 124.4 . . ?
O003 B021 O00T 122.4(2) . . ?
O003 B021 O013 117.3(2) . . ?
O013 B021 O00T 120.3(2) . . ?
N01F C022 H022 124.9 . . ?
C01Y C022 N01F 110.2(2) . . ?
C01Y C022 H022 124.9 . . ?
N01M C023 H023 125.4 . . ?
C02V C023 N01M 109.2(3) . . ?
C02V C023 H023 125.4 . . ?
N01L C024 H024 126.9 . . ?
C01T C024 N01L 106.1(2) . . ?
C01T C024 H024 126.9 . . ?
O004 B025 O00V 116.9(2) . . ?
O004 B025 O00W 122.6(2) . . ?
O00V B025 O00W 120.5(2) . . ?
N01G C026 H02H 109.5 . . ?
N01G C026 H02I 109.5 . . ?
N01G C026 H02J 109.5 . . ?
H02H C026 H02I 109.5 . . ?
H02H C026 H02J 109.5 . . ?
H02I C026 H02J 109.5 . . ?
N01N C027 H02A 109.5 . . ?
N01N C027 H02B 109.5 . . ?
N01N C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
N01N C028 C01V 106.2(2) . . ?
N01N C028 H028 126.9 . . ?
C01V C028 H028 126.9 . . ?
N01D C029 H029 124.8 . . ?
C02B C029 N01D 110.4(2) . . ?
C02B C029 H029 124.8 . . ?
O00A B02A O00M 123.4(2) . . ?
O00A B02A O00N 121.0(2) . . ?
O00M B02A O00N 115.6(2) . . ?
N01K C02B H02D 127.1 . . ?
C029 C02B N01K 105.8(2) . . ?
C029 C02B H02D 127.1 . . ?
O00B B02C O00S 120.8(2) . . ?
O00F B02C O00B 117.2(2) . . ?
O00F B02C O00S 122.0(2) . . ?
O00L B02D O00J 120.6(2) . . ?
O00L B02D O00O 123.3(2) . . ?
O00O B02D O00J 116.0(2) . . ?
O004 B02E O009 111.68(18) . . ?
O004 B02E O00R 108.74(18) . . ?
O004 B02E O00U 108.68(18) . . ?
O00R B02E O009 108.70(18) . . ?
O00R B02E O00U 110.16(18) . . ?
O00U B02E O009 108.87(18) . . ?
O00D B02F O00I 117.4(2) . . ?
O00D B02F O00K 121.5(2) . . ?
O00I B02F O00K 121.1(2) . . ?
O00A B02G O008 109.71(18) . . ?
O00A B02G O00G 110.67(17) . . ?
O00F B02G O008 111.31(18) . . ?
O00F B02G O00A 108.08(18) . . ?
O00F B02G O00G 108.89(18) . . ?
O00G B02G O008 108.19(18) . . ?
O003 B02H O005 111.43(18) . . ?
O003 B02H O00H 108.85(18) . . ?
O003 B02H O00L 108.69(18) . . ?
O00H B02H O005 108.51(18) . . ?
O00H B02H O00L 110.19(17) . . ?
O00L B02H O005 109.16(18) . . ?
O00C B02I O00E 120.5(2) . . ?
O00C B02I O00P 123.5(2) . . ?
O00P B02I O00E 115.9(2) . . ?
N01K C02J H02E 109.5 . . ?
N01K C02J H02F 109.5 . . ?
N01K C02J H02G 109.5 . . ?
H02E C02J H02F 109.5 . . ?
H02E C02J H02G 109.5 . . ?
H02F C02J H02G 109.5 . . ?
O007 B02K O006 109.52(18) . . ?
O00C B02K O006 108.73(18) . . ?
O00C B02K O007 110.62(17) . . ?
O00D B02K O006 111.64(18) . . ?
O00D B02K O007 107.91(18) . . ?
O00D B02K O00C 108.42(19) . . ?
O00U B02L O00Q 120.1(2) . . ?
O00U B02L O00Y 123.8(2) . . ?
O00Y B02L O00Q 116.1(2) . . ?
O007 B02M O00E 120.0(2) . . ?
O012 B02M O007 124.0(2) . . ?
O012 B02M O00E 115.9(2) . . ?
O00H B02N O00J 120.1(2) . . ?
O019 B02N O00H 123.5(2) . . ?
O019 B02N O00J 116.4(2) . . ?
O009 B02O O00W 120.9(2) . . ?
O009 B02O O015 123.7(2) . . ?
O015 B02O O00W 115.4(2) . . ?
O006 B02P O00K 120.7(2) . . ?
O018 B02P O006 124.6(2) . . ?
O018 B02P O00K 114.7(2) . . ?
N01M C02Q N01O 109.3(3) . . ?
N01M C02Q H02Q 125.4 . . ?
N01O C02Q H02Q 125.4 . . ?
O005 B02R O00T 121.2(2) . . ?
O005 B02R O00X 122.9(2) . . ?
O00X B02R O00T 115.9(2) . . ?
O00G B02S O00N 120.3(2) . . ?
O00G B02S O016 123.8(2) . . ?
O016 B02S O00N 115.8(2) . . ?
O00R B02T O00Q 120.5(2) . . ?
O00R B02T O014 123.4(2) . . ?
O014 B02T O00Q 116.0(2) . . ?
O008 B02U O00S 121.4(2) . . ?
O008 B02U O011 123.6(2) . . ?
O011 B02U O00S 115.0(2) . . ?
N01O C02V C023 106.0(3) . . ?
N01O C02V H02V 127.0 . . ?
C023 C02V H02V 127.0 . . ?
N01O C02W H02K 109.5 . . ?
N01O C02W H02L 109.5 . . ?
N01O C02W H02M 109.5 . . ?
H02K C02W H02L 109.5 . . ?
H02K C02W H02M 109.5 . . ?
H02L C02W H02M 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni01 O00Z 2.0921(16) . ?
Ni01 O010 2.0909(16) . ?
Ni01 O01B 2.1123(17) . ?
Ni01 N01D 2.075(2) . ?
Ni01 N01H 2.0800(19) . ?
Ni01 N01I 2.0764(19) . ?
Ni02 O017 2.0973(16) . ?
Ni02 O01A 2.0858(16) . ?
Ni02 O01C 2.1032(18) . ?
Ni02 N01E 2.0750(19) . ?
Ni02 N01F 2.082(2) . ?
Ni02 N01M 2.075(2) . ?
O003 B021 1.347(3) . ?
O003 B02H 1.451(3) . ?
O004 B025 1.353(3) . ?
O004 B02E 1.454(3) . ?
O005 B02H 1.483(3) . ?
O005 B02R 1.358(3) . ?
O006 B02K 1.484(3) . ?
O006 B02P 1.358(3) . ?
O007 B02K 1.480(3) . ?
O007 B02M 1.356(3) . ?
O008 B02G 1.487(3) . ?
O008 B02U 1.353(3) . ?
O009 B02E 1.483(3) . ?
O009 B02O 1.352(3) . ?
O00A B02A 1.349(3) . ?
O00A B02G 1.471(3) . ?
O00B H00C 0.8400 . ?
O00B B02C 1.365(3) . ?
O00C B02I 1.347(3) . ?
O00C B02K 1.471(3) . ?
O00D B02F 1.343(3) . ?
O00D B02K 1.450(3) . ?
O00E B02I 1.391(3) . ?
O00E B02M 1.396(3) . ?
O00F B02C 1.350(3) . ?
O00F B02G 1.448(3) . ?
O00G B02G 1.478(3) . ?
O00G B02S 1.352(3) . ?
O00H B02H 1.470(3) . ?
O00H B02N 1.354(3) . ?
O00I H00I 0.8400 . ?
O00I B02F 1.363(3) . ?
O00J B02D 1.389(3) . ?
O00J B02N 1.399(3) . ?
O00K B02F 1.385(3) . ?
O00K B02P 1.394(3) . ?
O00L B02D 1.353(3) . ?
O00L B02H 1.474(3) . ?
O00M H00M 0.8400 . ?
O00M B02A 1.360(3) . ?
O00N B02A 1.392(3) . ?
O00N B02S 1.394(3) . ?
O00O H00O 0.8400 . ?
O00O B02D 1.358(3) . ?
O00P H00P 0.8400 . ?
O00P B02I 1.364(3) . ?
O00Q B02L 1.396(3) . ?
O00Q B02T 1.392(3) . ?
O00R B02E 1.471(3) . ?
O00R B02T 1.350(3) . ?
O00S B02C 1.378(3) . ?
O00S B02U 1.385(3) . ?
O00T B021 1.380(3) . ?
O00T B02R 1.381(3) . ?
O00U B02E 1.476(3) . ?
O00U B02L 1.351(3) . ?
O00V H00V 0.8400 . ?
O00V B025 1.368(3) . ?
O00W B025 1.373(3) . ?
O00W B02O 1.385(3) . ?
O00X H00X 0.8400 . ?
O00X B02R 1.364(3) . ?
O00Y H00Y 0.8400 . ?
O00Y B02L 1.352(3) . ?
O00Z H00A 0.8705 . ?
O00Z H00B 0.8714 . ?
O010 H01A 0.8712 . ?
O010 H01B 0.8717 . ?
O011 H011 0.8400 . ?
O011 B02U 1.360(3) . ?
O012 H012 0.8400 . ?
O012 B02M 1.354(3) . ?
O013 H013 0.8400 . ?
O013 B021 1.364(3) . ?
O014 H014 0.8400 . ?
O014 B02T 1.362(3) . ?
O015 H015 0.8400 . ?
O015 B02O 1.360(3) . ?
O016 H016 0.8400 . ?
O016 B02S 1.354(3) . ?
O017 H01H 0.8719 . ?
O017 H01I 0.8717 . ?
O018 H018 0.8400 . ?
O018 B02P 1.346(3) . ?
O019 H019 0.8400 . ?
O019 B02N 1.351(3) . ?
O01A H01J 0.8730 . ?
O01A H01K 0.8725 . ?
O01B H01C 0.8723 . ?
O01B H01D 0.8722 . ?
O01C H01L 0.8702 . ?
O01C H01M 0.8700 . ?
N01D C01P 1.317(3) . ?
N01D C029 1.369(3) . ?
N01E C01T 1.378(3) . ?
N01E C01W 1.319(3) . ?
N01F C01R 1.320(3) . ?
N01F C022 1.370(3) . ?
N01G C01R 1.346(3) . ?
N01G C01Y 1.364(3) . ?
N01G C026 1.455(3) . ?
N01H C01Q 1.380(3) . ?
N01H C01S 1.317(3) . ?
N01I C01V 1.379(3) . ?
N01I C020 1.314(3) . ?
N01J C01S 1.341(3) . ?
N01J C01U 1.467(3) . ?
N01J C01Z 1.365(3) . ?
N01K C01P 1.341(3) . ?
N01K C02B 1.353(3) . ?
N01K C02J 1.458(3) . ?
N01L C01W 1.343(3) . ?
N01L C01X 1.469(3) . ?
N01L C024 1.366(3) . ?
N01M C023 1.388(3) . ?
N01M C02Q 1.306(3) . ?
N01N C020 1.346(3) . ?
N01N C027 1.456(3) . ?
N01N C028 1.360(3) . ?
N01O C02Q 1.374(3) . ?
N01O C02V 1.328(4) . ?
N01O C02W 1.451(4) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.358(3) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C024 1.356(4) . ?
C01U H01E 0.9800 . ?
C01U H01F 0.9800 . ?
C01U H01G 0.9800 . ?
C01V H01V 0.9500 . ?
C01V C028 1.365(4) . ?
C01W H01W 0.9500 . ?
C01X H01N 0.9800 . ?
C01X H01O 0.9800 . ?
C01X H01U 0.9800 . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.356(4) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C02V 1.362(4) . ?
C024 H024 0.9500 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02B 1.353(4) . ?
C02B H02D 0.9500 . ?
C02J H02E 0.9800 . ?
C02J H02F 0.9800 . ?
C02J H02G 0.9800 . ?
C02Q H02Q 0.9500 . ?
C02V H02V 0.9500 . ?
C02W H02K 0.9800 . ?
C02W H02L 0.9800 . ?
C02W H02M 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 N01D C01P N01K -179.66(15) . . . . ?
Ni01 N01D C029 C02B 179.2(2) . . . . ?
Ni01 N01H C01Q C01Z -178.46(18) . . . . ?
Ni01 N01H C01S N01J 178.39(15) . . . . ?
Ni01 N01I C01V C028 179.85(17) . . . . ?
Ni01 N01I C020 N01N -179.51(16) . . . . ?
Ni02 N01E C01T C024 -178.98(18) . . . . ?
Ni02 N01E C01W N01L 179.10(16) . . . . ?
Ni02 N01F C01R N01G -179.16(15) . . . . ?
Ni02 N01F C022 C01Y 179.06(18) . . . . ?
Ni02 N01M C023 C02V -179.72(18) . . . . ?
Ni02 N01M C02Q N01O -179.68(17) . . . . ?
N01D C029 C02B N01K 0.3(4) . . . . ?
N01E C01T C024 N01L -0.1(3) . . . . ?
N01G C01Y C022 N01F 0.1(3) . . . . ?
N01H C01Q C01Z N01J 0.2(3) . . . . ?
N01I C01V C028 N01N 0.1(3) . . . . ?
N01M C023 C02V N01O -0.5(3) . . . . ?
C01P N01D C029 C02B 0.1(3) . . . . ?
C01P N01K C02B C029 -0.6(3) . . . . ?
C01Q N01H C01S N01J 0.5(3) . . . . ?
C01R N01F C022 C01Y -0.1(3) . . . . ?
C01R N01G C01Y C022 -0.1(3) . . . . ?
C01S N01H C01Q C01Z -0.4(3) . . . . ?
C01S N01J C01Z C01Q 0.1(3) . . . . ?
C01T N01E C01W N01L 0.2(3) . . . . ?
C01U N01J C01S N01H 177.9(2) . . . . ?
C01U N01J C01Z C01Q -178.2(2) . . . . ?
C01V N01I C020 N01N 1.1(3) . . . . ?
C01W N01E C01T C024 0.0(3) . . . . ?
C01W N01L C024 C01T 0.2(3) . . . . ?
C01X N01L C01W N01E 178.2(2) . . . . ?
C01X N01L C024 C01T -178.2(2) . . . . ?
C01Y N01G C01R N01F 0.1(3) . . . . ?
C01Z N01J C01S N01H -0.4(3) . . . . ?
C020 N01I C01V C028 -0.7(3) . . . . ?
C020 N01N C028 C01V 0.5(3) . . . . ?
B021 O003 B02H O005 -3.8(3) . . . . ?
B021 O003 B02H O00H 115.8(2) . . . . ?
B021 O003 B02H O00L -124.1(2) . . . . ?
B021 O00T B02R O005 1.4(3) . . . . ?
B021 O00T B02R O00X -178.4(2) . . . . ?
C022 N01F C01R N01G 0.0(3) . . . . ?
C023 N01M C02Q N01O 0.7(3) . . . . ?
C024 N01L C01W N01E -0.3(3) . . . . ?
B025 O004 B02E O009 -5.9(3) . . . . ?
B025 O004 B02E O00R -125.9(2) . . . . ?
B025 O004 B02E O00U 114.2(2) . . . . ?
B025 O00W B02O O009 -7.9(3) . . . . ?
B025 O00W B02O O015 171.7(2) . . . . ?
C026 N01G C01R N01F 178.4(2) . . . . ?
C026 N01G C01Y C022 -178.4(3) . . . . ?
C027 N01N C020 N01I 179.5(2) . . . . ?
C027 N01N C028 C01V -180.0(2) . . . . ?
C028 N01N C020 N01I -1.0(3) . . . . ?
C029 N01D C01P N01K -0.5(3) . . . . ?
B02A O00A B02G O008 -104.5(2) . . . . ?
B02A O00A B02G O00F 134.0(2) . . . . ?
B02A O00A B02G O00G 14.8(3) . . . . ?
B02A O00N B02S O00G 11.8(3) . . . . ?
B02A O00N B02S O016 -166.9(2) . . . . ?
C02B N01K C01P N01D 0.7(3) . . . . ?
B02C O00F B02G O008 1.9(3) . . . . ?
B02C O00F B02G O00A 122.4(2) . . . . ?
B02C O00F B02G O00G -117.3(2) . . . . ?
B02C O00S B02U O008 -1.6(3) . . . . ?
B02C O00S B02U O011 178.7(2) . . . . ?
B02D O00J B02N O00H -13.6(3) . . . . ?
B02D O00J B02N O019 164.5(2) . . . . ?
B02D O00L B02H O003 -140.4(2) . . . . ?
B02D O00L B02H O005 97.9(2) . . . . ?
B02D O00L B02H O00H -21.2(3) . . . . ?
B02E O004 B025 O00V 177.7(2) . . . . ?
B02E O004 B025 O00W -0.5(3) . . . . ?
B02E O009 B02O O00W 1.0(3) . . . . ?
B02E O009 B02O O015 -178.6(2) . . . . ?
B02E O00R B02T O00Q 9.6(3) . . . . ?
B02E O00R B02T O014 -174.1(2) . . . . ?
B02E O00U B02L O00Q -2.8(3) . . . . ?
B02E O00U B02L O00Y 179.0(2) . . . . ?
B02F O00D B02K O006 7.4(3) . . . . ?
B02F O00D B02K O007 -113.0(2) . . . . ?
B02F O00D B02K O00C 127.2(2) . . . . ?
B02F O00K B02P O006 10.9(3) . . . . ?
B02F O00K B02P O018 -167.9(2) . . . . ?
B02G O008 B02U O00S 6.2(3) . . . . ?
B02G O008 B02U O011 -174.1(2) . . . . ?
B02G O00A B02A O00M -179.3(2) . . . . ?
B02G O00A B02A O00N -2.0(3) . . . . ?
B02G O00F B02C O00B -176.1(2) . . . . ?
B02G O00F B02C O00S 2.3(3) . . . . ?
B02G O00G B02S O00N 2.7(3) . . . . ?
B02G O00G B02S O016 -178.6(2) . . . . ?
B02H O003 B021 O00T -1.4(4) . . . . ?
B02H O003 B021 O013 177.4(2) . . . . ?
B02H O005 B02R O00T -7.2(3) . . . . ?
B02H O005 B02R O00X 172.5(2) . . . . ?
B02H O00H B02N O00J -6.7(3) . . . . ?
B02H O00H B02N O019 175.3(2) . . . . ?
B02H O00L B02D O00J 3.4(3) . . . . ?
B02H O00L B02D O00O -178.9(2) . . . . ?
B02I O00C B02K O006 -101.0(2) . . . . ?
B02I O00C B02K O007 19.3(3) . . . . ?
B02I O00C B02K O00D 137.4(2) . . . . ?
B02I O00E B02M O007 14.9(3) . . . . ?
B02I O00E B02M O012 -163.5(2) . . . . ?
C02J N01K C01P N01D 178.3(2) . . . . ?
C02J N01K C02B C029 -178.2(3) . . . . ?
B02K O006 B02P O00K -3.1(3) . . . . ?
B02K O006 B02P O018 175.6(2) . . . . ?
B02K O007 B02M O00E 0.1(3) . . . . ?
B02K O007 B02M O012 178.3(2) . . . . ?
B02K O00C B02I O00E -6.4(3) . . . . ?
B02K O00C B02I O00P 176.7(2) . . . . ?
B02K O00D B02F O00I -177.8(2) . . . . ?
B02K O00D B02F O00K -0.2(3) . . . . ?
B02L O00Q B02T O00R 11.4(3) . . . . ?
B02L O00Q B02T O014 -165.2(2) . . . . ?
B02L O00U B02E O004 140.1(2) . . . . ?
B02L O00U B02E O009 -98.0(2) . . . . ?
B02L O00U B02E O00R 21.1(3) . . . . ?
B02M O007 B02K O006 103.8(2) . . . . ?
B02M O007 B02K O00C -16.0(3) . . . . ?
B02M O007 B02K O00D -134.5(2) . . . . ?
B02M O00E B02I O00C -11.8(3) . . . . ?
B02M O00E B02I O00P 165.3(2) . . . . ?
B02N O00H B02H O003 141.9(2) . . . . ?
B02N O00H B02H O005 -96.6(2) . . . . ?
B02N O00H B02H O00L 22.8(3) . . . . ?
B02N O00J B02D O00L 15.3(3) . . . . ?
B02N O00J B02D O00O -162.6(2) . . . . ?
B02O O009 B02E O004 5.7(3) . . . . ?
B02O O009 B02E O00R 125.7(2) . . . . ?
B02O O009 B02E O00U -114.3(2) . . . . ?
B02O O00W B025 O004 7.8(3) . . . . ?
B02O O00W B025 O00V -170.4(2) . . . . ?
B02P O006 B02K O007 113.7(2) . . . . ?
B02P O006 B02K O00C -125.3(2) . . . . ?
B02P O006 B02K O00D -5.7(3) . . . . ?
B02P O00K B02F O00D -9.3(3) . . . . ?
B02P O00K B02F O00I 168.2(2) . . . . ?
C02Q N01M C023 C02V -0.1(3) . . . . ?
C02Q N01O C02V C023 1.0(3) . . . . ?
B02R O005 B02H O003 8.1(3) . . . . ?
B02R O005 B02H O00H -111.8(2) . . . . ?
B02R O005 B02H O00L 128.1(2) . . . . ?
B02R O00T B021 O003 3.0(3) . . . . ?
B02R O00T B021 O013 -175.8(2) . . . . ?
B02S O00G B02G O008 105.0(2) . . . . ?
B02S O00G B02G O00A -15.2(3) . . . . ?
B02S O00G B02G O00F -133.9(2) . . . . ?
B02S O00N B02A O00A -12.2(3) . . . . ?
B02S O00N B02A O00M 165.2(2) . . . . ?
B02T O00Q B02L O00U -14.7(3) . . . . ?
B02T O00Q B02L O00Y 163.6(2) . . . . ?
B02T O00R B02E O004 -143.5(2) . . . . ?
B02T O00R B02E O009 94.7(2) . . . . ?
B02T O00R B02E O00U -24.5(3) . . . . ?
B02U O008 B02G O00A -125.6(2) . . . . ?
B02U O008 B02G O00F -6.1(3) . . . . ?
B02U O008 B02G O00G 113.5(2) . . . . ?
B02U O00S B02C O00B 175.7(2) . . . . ?
B02U O00S B02C O00F -2.6(3) . . . . ?
C02V N01O C02Q N01M -1.1(3) . . . . ?
C02W N01O C02Q N01M 179.9(3) . . . . ?
C02W N01O C02V C023 180.0(3) . . . . ?
