#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:12:16 +0300 (Sun, 05 May 2024) $
#$Revision: 291546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132928.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_7132928
loop_
_publ_author_name
'Patra, Suman'
'Atta, Sayan'
'Ghosh, Soumili'
'Majumdar, Amit'
'Dey, Abhishek'
_publ_section_title
;
 Kinetic isotope effect offers selectivity in CO₂ reduction.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4826
_journal_page_last               4829
_journal_paper_doi               10.1039/d3cc06336d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C42 H40 N6 Ni2 O4, 2(C24 H20 B)'
_chemical_formula_sum            'C90 H80 B2 N6 Ni2 O4'
_chemical_formula_weight         1448.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-22 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.2990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.431(2)
_cell_length_b                   24.9205(17)
_cell_length_c                   24.931(3)
_cell_measurement_reflns_used    25990
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.40
_cell_volume                     16841(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      144.99
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79376
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         2.220
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.8227.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         14855
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+12.9768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11992
_reflns_number_total             14855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06336d2.cif
_cod_data_source_block           mo_am260821_0ma
_cod_depositor_comments
'Adding full bibliography for 7132928--7132929.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132928
_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   0.907
_shelx_estimated_absorpt_t_min   0.890
_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
 C5-C4 \\sim C25B-C24 \\sim C25A-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25B) = Uanis(C25A)
4. Others
 Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C15(H15A,H15B), C21(H21A,H21B), C30(H30A,H30B), C36(H36A,H36B),
 C42(H42A,H42B)
5.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C29(H29), C32(H32), C33(H33),
  C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89),
  C90(H90)
5.d Idealised Me refined as rotating group:
 C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Ni1 Ni 0.71215(2) 0.93726(2) 0.29252(2) 0.02236(7) Uani 1 1 d . . . . .
Ni2 Ni 0.76727(2) 0.82723(2) 0.33207(2) 0.02260(7) Uani 1 1 d . . . . .
O1 O 0.74842(4) 0.89085(5) 0.37040(5) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.77551(5) 0.98443(5) 0.33122(6) 0.0279(3) Uani 1 1 d . . . . .
O3 O 0.73748(5) 0.87914(5) 0.25856(6) 0.0249(3) Uani 1 1 d . . . . .
O4 O 0.78236(5) 0.77471(5) 0.28139(6) 0.0314(3) Uani 1 1 d . . . . .
N1 N 0.67440(6) 0.97391(6) 0.20388(7) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.68427(6) 0.99856(6) 0.31864(7) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.64351(5) 0.90316(6) 0.25750(7) 0.0240(3) Uani 1 1 d . . . . .
N4 N 0.79557(5) 0.78522(6) 0.41885(7) 0.0241(3) Uani 1 1 d . . . . .
N5 N 0.83931(6) 0.85378(6) 0.37775(7) 0.0265(4) Uani 1 1 d . . . . .
N6 N 0.70737(5) 0.77739(6) 0.30414(7) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.78596(6) 0.90598(7) 0.42798(8) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.80397(7) 0.86870(7) 0.47849(9) 0.0245(4) Uani 1 1 d . . . . .
C3 C 0.84191(7) 0.88307(8) 0.53991(9) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.853117 0.857600 0.573516 0.035 Uiso 1 1 calc R . . . .
C4 C 0.86437(7) 0.93354(8) 0.55443(9) 0.0300(5) Uani 1 1 d D . . . .
C5 C 0.90514(8) 0.94775(10) 0.62245(9) 0.0416(6) Uani 1 1 d D . . . .
H5A H 0.910427 0.917799 0.651042 0.062 Uiso 1 1 calc R . . . .
H5B H 0.935623 0.954826 0.624312 0.062 Uiso 1 1 calc R . . . .
H5C H 0.895774 0.979844 0.636078 0.062 Uiso 1 1 calc R . . . .
C6 C 0.84922(7) 0.96854(8) 0.50413(9) 0.0294(5) Uani 1 1 d . . . . .
H6 H 0.865108 1.002390 0.512542 0.035 Uiso 1 1 calc R . . . .
C7 C 0.81085(7) 0.95586(7) 0.44037(9) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.80475(7) 0.99049(8) 0.39006(9) 0.0294(4) Uani 1 1 d . . . . .
H8 H 0.825335 1.021307 0.403373 0.035 Uiso 1 1 calc R . . . .
C9 C 0.66465(8) 1.02983(7) 0.21580(9) 0.0314(5) Uani 1 1 d . . . . .
H9A H 0.635222 1.044083 0.176081 0.038 Uiso 1 1 calc R . . . .
H9B H 0.693096 1.052892 0.226678 0.038 Uiso 1 1 calc R . . . .
C10 C 0.65627(7) 1.03227(7) 0.26941(9) 0.0287(4) Uani 1 1 d . . . . .
C11 C 0.62452(8) 1.06816(8) 0.27113(11) 0.0384(5) Uani 1 1 d . . . . .
H11 H 0.604322 1.091042 0.235575 0.046 Uiso 1 1 calc R . . . .
C12 C 0.62236(9) 1.07052(9) 0.32484(12) 0.0436(6) Uani 1 1 d . . . . .
H12 H 0.600937 1.095279 0.326786 0.052 Uiso 1 1 calc R . . . .
C13 C 0.65165(8) 1.03652(9) 0.37571(10) 0.0378(5) Uani 1 1 d . . . . .
H13 H 0.650918 1.037438 0.413274 0.045 Uiso 1 1 calc R . . . .
C14 C 0.68200(7) 1.00121(8) 0.37050(9) 0.0301(4) Uani 1 1 d . . . . .
H14 H 0.702206 0.977690 0.405349 0.036 Uiso 1 1 calc R . . . .
C15 C 0.62775(7) 0.94435(8) 0.16024(9) 0.0292(5) Uani 1 1 d . . . . .
H15A H 0.633449 0.917211 0.135980 0.035 Uiso 1 1 calc R . . . .
H15B H 0.602466 0.969782 0.128956 0.035 Uiso 1 1 calc R . . . .
C16 C 0.60879(7) 0.91679(7) 0.19657(9) 0.0256(4) Uani 1 1 d . . . . .
C17 C 0.55947(7) 0.90455(9) 0.16938(10) 0.0374(5) Uani 1 1 d . . . . .
H17 H 0.535470 0.914231 0.126209 0.045 Uiso 1 1 calc R . . . .
C18 C 0.54566(8) 0.87816(9) 0.20572(10) 0.0406(5) Uani 1 1 d . . . . .
H18 H 0.512093 0.868867 0.187575 0.049 Uiso 1 1 calc R . . . .
C19 C 0.58106(7) 0.86533(8) 0.26881(10) 0.0334(5) Uani 1 1 d . . . . .
H19 H 0.572248 0.847822 0.294985 0.040 Uiso 1 1 calc R . . . .
C20 C 0.62940(7) 0.87854(7) 0.29276(9) 0.0279(4) Uani 1 1 d . . . . .
H20 H 0.653814 0.869858 0.336115 0.033 Uiso 1 1 calc R . . . .
C21 C 0.70681(7) 0.97528(7) 0.17844(9) 0.0285(4) Uani 1 1 d . . . . .
H21A H 0.738301 0.992808 0.210821 0.034 Uiso 1 1 calc R . . . .
H21B H 0.690734 0.998018 0.139488 0.034 Uiso 1 1 calc R . . . .
C22 C 0.71844(7) 0.92140(8) 0.16174(9) 0.0290(4) Uani 1 1 d . . . . .
C23 C 0.71615(9) 0.91752(9) 0.10503(11) 0.0428(6) Uani 1 1 d . . . . .
H23 H 0.704836 0.947817 0.077366 0.051 Uiso 1 1 calc R . . . .
C24 C 0.72951(10) 0.87158(10) 0.08583(12) 0.0553(7) Uani 1 1 d D . . . .
C25A C 0.7384(13) 0.8763(15) 0.0314(12) 0.071(3) Uani 0.34(4) 1 d D . P A 1
H25A H 0.707456 0.885838 -0.008631 0.107 Uiso 0.34(4) 1 calc GR . P A 1
H25B H 0.750381 0.841931 0.026039 0.107 Uiso 0.34(4) 1 calc GR . P A 1
H25C H 0.763093 0.904243 0.042182 0.107 Uiso 0.34(4) 1 calc GR . P A 1
C25B C 0.7190(9) 0.8680(7) 0.0180(6) 0.071(3) Uani 0.66(4) 1 d D . P A 2
H25D H 0.683329 0.866627 -0.013480 0.107 Uiso 0.66(4) 1 calc GR . P A 2
H25E H 0.734365 0.835515 0.014349 0.107 Uiso 0.66(4) 1 calc GR . P A 2
H25F H 0.732749 0.899616 0.009738 0.107 Uiso 0.66(4) 1 calc GR . P A 2
C26 C 0.74657(9) 0.82867(10) 0.12724(11) 0.0464(6) Uani 1 1 d . . . . .
H26 H 0.755967 0.796889 0.115562 0.056 Uiso 1 1 calc R . . . .
C27 C 0.75060(8) 0.83021(8) 0.18659(9) 0.0319(5) Uani 1 1 d . . . . .
C28 C 0.73551(7) 0.87691(7) 0.20443(9) 0.0258(4) Uani 1 1 d . . . . .
C29 C 0.77201(8) 0.78299(8) 0.22625(10) 0.0340(5) Uani 1 1 d . . . . .
H29 H 0.779125 0.754306 0.207456 0.041 Uiso 1 1 calc R . . . .
C30 C 0.77116(7) 0.73203(7) 0.40065(9) 0.0288(4) Uani 1 1 d . . . . .
H30A H 0.772510 0.716060 0.437942 0.035 Uiso 1 1 calc R . . . .
H30B H 0.789131 0.707922 0.388700 0.035 Uiso 1 1 calc R . . . .
C31 C 0.71805(7) 0.73642(7) 0.34506(9) 0.0236(4) Uani 1 1 d . . . . .
C32 C 0.68329(7) 0.69767(8) 0.33330(9) 0.0286(4) Uani 1 1 d . . . . .
H32 H 0.690992 0.670176 0.363831 0.034 Uiso 1 1 calc R . . . .
C33 C 0.63718(7) 0.69962(8) 0.27641(10) 0.0333(5) Uani 1 1 d . . . . .
H33 H 0.612958 0.673276 0.267172 0.040 Uiso 1 1 calc R . . . .
C34 C 0.62703(7) 0.74032(8) 0.23353(10) 0.0343(5) Uani 1 1 d . . . . .
H34 H 0.595959 0.742039 0.193799 0.041 Uiso 1 1 calc R . . . .
C35 C 0.66262(7) 0.77851(8) 0.24909(9) 0.0298(5) Uani 1 1 d . . . . .
H35 H 0.655199 0.806862 0.219622 0.036 Uiso 1 1 calc R . . . .
C36 C 0.84993(7) 0.78183(8) 0.45033(9) 0.0289(4) Uani 1 1 d . . . . .
H36A H 0.858017 0.748597 0.436202 0.035 Uiso 1 1 calc R . . . .
H36B H 0.866003 0.779711 0.497403 0.035 Uiso 1 1 calc R . . . .
C37 C 0.87018(7) 0.82960(7) 0.43459(9) 0.0265(4) Uani 1 1 d . . . . .
C38 C 0.91855(7) 0.84595(9) 0.47483(10) 0.0374(5) Uani 1 1 d . . . . .
H38 H 0.939463 0.828884 0.515147 0.045 Uiso 1 1 calc R . . . .
C39 C 0.93638(8) 0.88738(9) 0.45606(11) 0.0428(6) Uani 1 1 d . . . . .
H39 H 0.969619 0.898990 0.483184 0.051 Uiso 1 1 calc R . . . .
C40 C 0.90501(8) 0.91164(9) 0.39714(11) 0.0396(5) Uani 1 1 d . . . . .
H40 H 0.916423 0.939865 0.382890 0.048 Uiso 1 1 calc R . . . .
C41 C 0.85674(7) 0.89397(8) 0.35943(10) 0.0318(5) Uani 1 1 d . . . . .
H41 H 0.835090 0.910777 0.319154 0.038 Uiso 1 1 calc R . . . .
C42 C 0.78277(7) 0.81301(7) 0.46145(9) 0.0259(4) Uani 1 1 d . . . . .
H42A H 0.746450 0.814985 0.439195 0.031 Uiso 1 1 calc R . . . .
H42B H 0.795758 0.791862 0.501233 0.031 Uiso 1 1 calc R . . . .
C43 C 0.58957(7) 0.70707(8) 0.06393(9) 0.0308(5) Uani 1 1 d . . . . .
C44 C 0.54064(8) 0.72485(9) 0.02273(10) 0.0408(5) Uani 1 1 d . . . . .
H44 H 0.515240 0.698717 0.001957 0.049 Uiso 1 1 calc R . . . .
C45 C 0.52758(8) 0.77883(10) 0.01089(11) 0.0459(6) Uani 1 1 d . . . . .
H45 H 0.493869 0.788736 -0.016424 0.055 Uiso 1 1 calc R . . . .
C46 C 0.56361(9) 0.81800(9) 0.03883(11) 0.0434(6) Uani 1 1 d . . . . .
H46 H 0.555061 0.854925 0.031018 0.052 Uiso 1 1 calc R . . . .
C47 C 0.61237(8) 0.80236(9) 0.07838(10) 0.0389(5) Uani 1 1 d . . . . .
H47 H 0.637656 0.828733 0.097314 0.047 Uiso 1 1 calc R . . . .
C48 C 0.62464(7) 0.74821(8) 0.09065(9) 0.0315(5) Uani 1 1 d . . . . .
H48 H 0.658425 0.738761 0.118478 0.038 Uiso 1 1 calc R . . . .
C49 C 0.58603(8) 0.62027(8) 0.12734(9) 0.0354(5) Uani 1 1 d . . . . .
C50 C 0.54614(8) 0.64151(10) 0.12748(10) 0.0413(6) Uani 1 1 d . . . . .
H50 H 0.529900 0.672255 0.101899 0.050 Uiso 1 1 calc R . . . .
C51 C 0.52922(9) 0.61991(11) 0.16305(11) 0.0523(7) Uani 1 1 d . . . . .
H51 H 0.501791 0.635765 0.161107 0.063 Uiso 1 1 calc R . . . .
C52 C 0.55163(10) 0.57591(12) 0.20101(11) 0.0567(8) Uani 1 1 d . . . . .
H52 H 0.539995 0.561050 0.225433 0.068 Uiso 1 1 calc R . . . .
C53 C 0.59180(10) 0.55327(10) 0.20323(11) 0.0538(7) Uani 1 1 d . . . . .
H53 H 0.607901 0.522814 0.229525 0.065 Uiso 1 1 calc R . . . .
C54 C 0.60850(9) 0.57529(9) 0.16682(10) 0.0454(6) Uani 1 1 d . . . . .
H54 H 0.635921 0.559271 0.168894 0.054 Uiso 1 1 calc R . . . .
C55 C 0.57308(8) 0.60756(8) 0.01260(10) 0.0357(5) Uani 1 1 d . . . . .
C56 C 0.56198(11) 0.62869(10) -0.04582(11) 0.0601(8) Uani 1 1 d . . . . .
H56 H 0.572488 0.664169 -0.046318 0.072 Uiso 1 1 calc R . . . .
C57 C 0.53634(12) 0.60038(11) -0.10323(12) 0.0679(8) Uani 1 1 d . . . . .
H57 H 0.530251 0.616469 -0.141491 0.081 Uiso 1 1 calc R . . . .
C58 C 0.51970(9) 0.54911(10) -0.10502(12) 0.0513(6) Uani 1 1 d . . . . .
H58 H 0.501342 0.529903 -0.144305 0.062 Uiso 1 1 calc R . . . .
C59 C 0.53034(8) 0.52654(9) -0.04858(11) 0.0425(6) Uani 1 1 d . . . . .
H59 H 0.519677 0.491029 -0.048617 0.051 Uiso 1 1 calc R . . . .
C60 C 0.55655(7) 0.55506(8) 0.00868(10) 0.0345(5) Uani 1 1 d . . . . .
H60 H 0.563550 0.538046 0.046915 0.041 Uiso 1 1 calc R . . . .
C61 C 0.66326(8) 0.63665(7) 0.11439(10) 0.0323(5) Uani 1 1 d . . . . .
C62 C 0.68529(9) 0.62769(8) 0.08013(11) 0.0418(5) Uani 1 1 d . . . . .
H62 H 0.664826 0.619512 0.035681 0.050 Uiso 1 1 calc R . . . .
C63 C 0.73641(10) 0.63036(9) 0.10905(14) 0.0513(7) Uani 1 1 d . . . . .
H63 H 0.749885 0.624524 0.083984 0.062 Uiso 1 1 calc R . . . .
C64 C 0.76728(9) 0.64136(9) 0.17351(13) 0.0510(7) Uani 1 1 d . . . . .
H64 H 0.801934 0.643574 0.193002 0.061 Uiso 1 1 calc R . . . .
C65 C 0.74718(8) 0.64915(9) 0.20950(11) 0.0425(6) Uani 1 1 d . . . . .
H65 H 0.768060 0.656158 0.254202 0.051 Uiso 1 1 calc R . . . .
C66 C 0.69634(8) 0.64672(8) 0.18016(10) 0.0351(5) Uani 1 1 d . . . . .
H66 H 0.683359 0.652130 0.205862 0.042 Uiso 1 1 calc R . . . .
B1 B 0.60338(9) 0.64248(10) 0.07999(11) 0.0337(5) Uani 1 1 d . . . . .
C67 C 0.81831(7) 0.58292(8) 0.44983(9) 0.0261(4) Uani 1 1 d . . . . .
C68 C 0.78697(7) 0.59210(8) 0.38370(9) 0.0298(5) Uani 1 1 d . . . . .
H68 H 0.800281 0.608372 0.361937 0.036 Uiso 1 1 calc R . . . .
C69 C 0.73719(8) 0.57842(8) 0.34852(10) 0.0371(5) Uani 1 1 d . . . . .
H69 H 0.717470 0.584994 0.303628 0.045 Uiso 1 1 calc R . . . .
C70 C 0.71640(8) 0.55537(9) 0.37854(11) 0.0404(6) Uani 1 1 d . . . . .
H70 H 0.682459 0.545872 0.354554 0.049 Uiso 1 1 calc R . . . .
C71 C 0.74540(8) 0.54623(9) 0.44379(11) 0.0393(5) Uani 1 1 d . . . . .
H71 H 0.731444 0.530853 0.465220 0.047 Uiso 1 1 calc R . . . .
C72 C 0.79514(7) 0.55966(8) 0.47799(10) 0.0328(5) Uani 1 1 d . . . . .
H72 H 0.814516 0.552726 0.522810 0.039 Uiso 1 1 calc R . . . .
C73 C 0.90445(7) 0.54347(8) 0.54316(9) 0.0299(4) Uani 1 1 d . . . . .
C74 C 0.89760(8) 0.49123(9) 0.51786(11) 0.0378(5) Uani 1 1 d . . . . .
H74 H 0.876349 0.486672 0.472730 0.045 Uiso 1 1 calc R . . . .
C75 C 0.92021(9) 0.44627(10) 0.55536(12) 0.0471(6) Uani 1 1 d . . . . .
H75 H 0.913906 0.411833 0.536013 0.056 Uiso 1 1 calc R . . . .
C76 C 0.95195(9) 0.45163(11) 0.62094(13) 0.0522(7) Uani 1 1 d . . . . .
H76 H 0.968360 0.421193 0.647093 0.063 Uiso 1 1 calc R . . . .
C77 C 0.95943(9) 0.50171(11) 0.64781(11) 0.0518(7) Uani 1 1 d . . . . .
H77 H 0.981119 0.505824 0.692942 0.062 Uiso 1 1 calc R . . . .
C78 C 0.93562(7) 0.54657(9) 0.60972(10) 0.0386(5) Uani 1 1 d . . . . .
H78 H 0.940843 0.580487 0.629892 0.046 Uiso 1 1 calc R . . . .
C79 C 0.88954(7) 0.65013(8) 0.53813(8) 0.0270(4) Uani 1 1 d . . . . .
C80 C 0.85803(7) 0.67070(8) 0.55537(9) 0.0283(4) Uani 1 1 d . . . . .
H80 H 0.827085 0.653688 0.538833 0.034 Uiso 1 1 calc R . . . .
C81 C 0.87007(8) 0.71491(8) 0.59559(9) 0.0347(5) Uani 1 1 d . . . . .
H81 H 0.847615 0.727273 0.606075 0.042 Uiso 1 1 calc R . . . .
C82 C 0.91473(8) 0.74077(8) 0.62026(9) 0.0381(5) Uani 1 1 d . . . . .
H82 H 0.923190 0.770796 0.647908 0.046 Uiso 1 1 calc R . . . .
C83 C 0.94694(8) 0.72254(8) 0.60431(9) 0.0374(5) Uani 1 1 d . . . . .
H83 H 0.977681 0.740061 0.620968 0.045 Uiso 1 1 calc R . . . .
C84 C 0.93422(7) 0.67831(8) 0.56367(9) 0.0332(5) Uani 1 1 d . . . . .
H84 H 0.956660 0.666747 0.552800 0.040 Uiso 1 1 calc R . . . .
C85 C 0.90283(7) 0.60316(9) 0.45279(9) 0.0330(5) Uani 1 1 d . . . . .
C86 C 0.88839(8) 0.64534(9) 0.40869(10) 0.0383(5) Uani 1 1 d . . . . .
H86 H 0.861992 0.667804 0.400975 0.046 Uiso 1 1 calc R . . . .
C87 C 0.91096(9) 0.65587(10) 0.37563(11) 0.0480(6) Uani 1 1 d . . . . .
H87 H 0.899840 0.684978 0.346268 0.058 Uiso 1 1 calc R . . . .
C88 C 0.94954(9) 0.62399(11) 0.38551(12) 0.0523(7) Uani 1 1 d . . . . .
H88 H 0.965345 0.631117 0.363546 0.063 Uiso 1 1 calc R . . . .
C89 C 0.96445(9) 0.58181(11) 0.42779(12) 0.0513(7) Uani 1 1 d . . . . .
H89 H 0.990550 0.559294 0.434604 0.062 Uiso 1 1 calc R . . . .
C90 C 0.94189(8) 0.57160(10) 0.46074(10) 0.0405(5) Uani 1 1 d . . . . .
H90 H 0.953245 0.542206 0.489735 0.049 Uiso 1 1 calc R . . . .
B2 B 0.87824(8) 0.59517(9) 0.49497(10) 0.0288(5) Uani 1 1 d . . . . .
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
O1 Ni1 O2 88.39(5) . . ?
O1 Ni1 O3 80.65(5) . . ?
O1 Ni1 N1 170.40(6) . . ?
O1 Ni1 N2 104.44(6) . . ?
O1 Ni1 N3 95.45(5) . . ?
O3 Ni1 O2 94.16(5) . . ?
O3 Ni1 N3 96.70(6) . . ?
N1 Ni1 O2 95.77(6) . . ?
N1 Ni1 O3 90.40(6) . . ?
N1 Ni1 N3 82.06(6) . . ?
N2 Ni1 O2 85.85(6) . . ?
N2 Ni1 O3 174.90(5) . . ?
N2 Ni1 N1 84.52(6) . . ?
N2 Ni1 N3 83.15(6) . . ?
N3 Ni1 O2 168.94(6) . . ?
O3 Ni2 O1 79.34(5) . . ?
O3 Ni2 O4 90.39(5) . . ?
O3 Ni2 N4 168.15(6) . . ?
O3 Ni2 N5 97.40(6) . . ?
O3 Ni2 N6 100.75(5) . . ?
O4 Ni2 O1 169.60(5) . . ?
O4 Ni2 N4 101.44(6) . . ?
O4 Ni2 N5 87.93(6) . . ?
O4 Ni2 N6 84.70(6) . . ?
N4 Ni2 O1 88.82(5) . . ?
N5 Ni2 O1 91.78(5) . . ?
N5 Ni2 N4 82.53(6) . . ?
N5 Ni2 N6 160.43(6) . . ?
N6 Ni2 O1 98.69(5) . . ?
N6 Ni2 N4 81.21(6) . . ?
Ni1 O1 Ni2 99.06(5) . . ?
C1 O1 Ni1 125.97(11) . . ?
C1 O1 Ni2 112.42(11) . . ?
C8 O2 Ni1 122.22(12) . . ?
Ni2 O3 Ni1 100.28(5) . . ?
C28 O3 Ni1 130.12(11) . . ?
C28 O3 Ni2 129.59(12) . . ?
C29 O4 Ni2 124.35(13) . . ?
C9 N1 Ni1 105.43(11) . . ?
C9 N1 C21 109.73(15) . . ?
C15 N1 Ni1 109.40(11) . . ?
C15 N1 C9 111.49(15) . . ?
C15 N1 C21 111.75(15) . . ?
C21 N1 Ni1 108.82(11) . . ?
C10 N2 Ni1 111.65(13) . . ?
C14 N2 Ni1 127.65(13) . . ?
C14 N2 C10 118.90(17) . . ?
C16 N3 Ni1 114.26(12) . . ?
C20 N3 Ni1 125.78(12) . . ?
C20 N3 C16 118.67(16) . . ?
C30 N4 Ni2 105.76(11) . . ?
C30 N4 C36 112.95(14) . . ?
C30 N4 C42 108.66(15) . . ?
C36 N4 Ni2 106.98(11) . . ?
C36 N4 C42 111.11(14) . . ?
C42 N4 Ni2 111.27(11) . . ?
C37 N5 Ni2 113.49(12) . . ?
C41 N5 Ni2 127.51(13) . . ?
C41 N5 C37 118.78(17) . . ?
C31 N6 Ni2 113.26(11) . . ?
C35 N6 Ni2 128.10(13) . . ?
C35 N6 C31 118.29(16) . . ?
O1 C1 C2 117.58(16) . . ?
O1 C1 C7 123.88(16) . . ?
C2 C1 C7 118.40(16) . . ?
C1 C2 C42 117.11(16) . . ?
C3 C2 C1 119.92(18) . . ?
C3 C2 C42 122.83(17) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.63(18) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 120.77(19) . . ?
C6 C4 C3 117.33(17) . . ?
C6 C4 C5 121.85(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 118.8 . . ?
C4 C6 C7 122.36(18) . . ?
C7 C6 H6 118.8 . . ?
C1 C7 C8 122.92(17) . . ?
C6 C7 C1 118.93(17) . . ?
C6 C7 C8 117.33(17) . . ?
O2 C8 C7 127.18(18) . . ?
O2 C8 H8 116.4 . . ?
C7 C8 H8 116.4 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.07(15) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N2 C10 C9 115.09(17) . . ?
N2 C10 C11 121.10(19) . . ?
C11 C10 C9 123.71(18) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 H13 120.9 . . ?
N2 C14 C13 122.96(19) . . ?
N2 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
N1 C15 C16 111.86(15) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
N3 C16 C15 115.32(16) . . ?
N3 C16 C17 121.47(18) . . ?
C17 C16 C15 123.18(17) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.20(18) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.45(19) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.34(19) . . ?
C20 C19 H19 120.8 . . ?
N3 C20 C19 122.83(18) . . ?
N3 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N1 C21 H21A 108.3 . . ?
N1 C21 H21B 108.3 . . ?
N1 C21 C22 115.81(15) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C23 C22 C21 117.60(18) . . ?
C23 C22 C28 119.53(19) . . ?
C28 C22 C21 122.63(17) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(2) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C25A 118.8(13) . . ?
C23 C24 C25B 120.2(6) . . ?
C26 C24 C23 116.9(2) . . ?
C26 C24 C25A 121.9(13) . . ?
C26 C24 C25B 122.5(6) . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
C24 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24 C26 H26 118.9 . . ?
C24 C26 C27 122.2(2) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 119.93(18) . . ?
C26 C27 C29 115.33(19) . . ?
C28 C27 C29 124.71(18) . . ?
O3 C28 C22 120.94(17) . . ?
O3 C28 C27 121.51(17) . . ?
C22 C28 C27 117.55(17) . . ?
O4 C29 C27 129.01(19) . . ?
O4 C29 H29 115.5 . . ?
C27 C29 H29 115.5 . . ?
N4 C30 H30A 109.3 . . ?
N4 C30 H30B 109.3 . . ?
N4 C30 C31 111.41(15) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
N6 C31 C30 116.07(16) . . ?
N6 C31 C32 121.73(17) . . ?
C32 C31 C30 121.92(17) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.12(18) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.97(19) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.98(18) . . ?
C35 C34 H34 120.5 . . ?
N6 C35 C34 122.80(19) . . ?
N6 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
N4 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
N4 C36 C37 112.10(15) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
N5 C37 C36 116.58(16) . . ?
N5 C37 C38 121.61(18) . . ?
C38 C37 C36 121.73(17) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(2) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(2) . . ?
C41 C40 H40 120.6 . . ?
N5 C41 C40 122.36(19) . . ?
N5 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
N4 C42 H42A 109.4 . . ?
N4 C42 H42B 109.4 . . ?
C2 C42 N4 111.33(15) . . ?
C2 C42 H42A 109.4 . . ?
C2 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 B1 121.89(18) . . ?
C48 C43 C44 114.41(19) . . ?
C48 C43 B1 123.68(18) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 C43 123.3(2) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(2) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(2) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 118.5 . . ?
C47 C48 C43 123.08(19) . . ?
C47 C48 H48 118.5 . . ?
C50 C49 C54 115.1(2) . . ?
C50 C49 B1 123.46(19) . . ?
C54 C49 B1 121.2(2) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 C49 123.2(2) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(2) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 118.9 . . ?
C53 C54 C49 122.1(3) . . ?
C53 C54 H54 118.9 . . ?
C56 C55 B1 122.02(19) . . ?
C60 C55 C56 114.2(2) . . ?
C60 C55 B1 123.74(19) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 C55 123.3(2) . . ?
C57 C56 H56 118.4 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(2) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.3(2) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.7(2) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 118.5 . . ?
C59 C60 C55 123.1(2) . . ?
C59 C60 H60 118.5 . . ?
C62 C61 C66 115.0(2) . . ?
C62 C61 B1 123.26(19) . . ?
C66 C61 B1 121.35(19) . . ?
C61 C62 H62 118.8 . . ?
C61 C62 C63 122.3(2) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.5(2) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 119.1(2) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.9(2) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 118.4 . . ?
C65 C66 C61 123.2(2) . . ?
C65 C66 H66 118.4 . . ?
C49 B1 C43 110.10(18) . . ?
C55 B1 C43 109.53(17) . . ?
C55 B1 C49 107.66(17) . . ?
C61 B1 C43 107.27(16) . . ?
C61 B1 C49 111.40(17) . . ?
C61 B1 C55 110.89(18) . . ?
C68 C67 C72 114.46(18) . . ?
C68 C67 B2 126.35(18) . . ?
C72 C67 B2 119.17(17) . . ?
C67 C68 H68 118.6 . . ?
C69 C68 C67 122.9(2) . . ?
C69 C68 H68 118.6 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.26(19) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.3(2) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.6(2) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 H72 118.2 . . ?
C71 C72 C67 123.52(19) . . ?
C71 C72 H72 118.2 . . ?
C74 C73 B2 120.35(17) . . ?
C78 C73 C74 114.66(19) . . ?
C78 C73 B2 124.95(18) . . ?
C73 C74 H74 118.3 . . ?
C75 C74 C73 123.4(2) . . ?
C75 C74 H74 118.3 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.7(2) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.9(2) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.9(2) . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C77 122.4(2) . . ?
C73 C78 H78 118.8 . . ?
C77 C78 H78 118.8 . . ?
C80 C79 C84 114.85(18) . . ?
C80 C79 B2 124.23(17) . . ?
C84 C79 B2 120.82(17) . . ?
C79 C80 H80 118.5 . . ?
C81 C80 C79 123.0(2) . . ?
C81 C80 H80 118.5 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0(2) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.40(19) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 119.9(2) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 118.6 . . ?
C83 C84 C79 122.8(2) . . ?
C83 C84 H84 118.6 . . ?
C86 C85 C90 114.6(2) . . ?
C86 C85 B2 121.44(19) . . ?
C90 C85 B2 123.8(2) . . ?
C85 C86 H86 118.4 . . ?
C87 C86 C85 123.1(2) . . ?
C87 C86 H86 118.4 . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(2) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.7 . . ?
C89 C88 C87 118.5(2) . . ?
C89 C88 H88 120.7 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.0(2) . . ?
C90 C89 H89 119.5 . . ?
C85 C90 H90 118.7 . . ?
C89 C90 C85 122.6(2) . . ?
C89 C90 H90 118.7 . . ?
C73 B2 C67 107.19(16) . . ?
C73 B2 C79 109.42(15) . . ?
C79 B2 C67 110.70(16) . . ?
C85 B2 C67 112.87(16) . . ?
C85 B2 C73 108.94(16) . . ?
C85 B2 C79 107.69(17) . . ?
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
Ni1 O1 1.9960(12) . ?
Ni1 O2 2.0875(13) . ?
Ni1 O3 2.0622(13) . ?
Ni1 N1 2.0606(15) . ?
Ni1 N2 2.0547(16) . ?
Ni1 N3 2.0751(15) . ?
Ni2 O1 2.1076(12) . ?
Ni2 O3 2.0055(12) . ?
Ni2 O4 2.0563(14) . ?
Ni2 N4 2.1068(15) . ?
Ni2 N5 2.0669(16) . ?
Ni2 N6 2.0774(15) . ?
O1 C1 1.329(2) . ?
O2 C8 1.243(2) . ?
O3 C28 1.317(2) . ?
O4 C29 1.240(2) . ?
N1 C9 1.494(2) . ?
N1 C15 1.486(2) . ?
N1 C21 1.497(2) . ?
N2 C10 1.346(2) . ?
N2 C14 1.337(2) . ?
N3 C16 1.346(2) . ?
N3 C20 1.342(2) . ?
N4 C30 1.482(2) . ?
N4 C36 1.487(2) . ?
N4 C42 1.505(2) . ?
N5 C37 1.347(2) . ?
N5 C41 1.347(2) . ?
N6 C31 1.347(2) . ?
N6 C35 1.343(2) . ?
C1 C2 1.408(3) . ?
C1 C7 1.421(3) . ?
C2 C3 1.385(3) . ?
C2 C42 1.503(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.512(3) . ?
C4 C6 1.378(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.415(3) . ?
C7 C8 1.444(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.504(3) . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(3) . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(3) . ?
C22 C23 1.378(3) . ?
C22 C28 1.422(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C24 C25A 1.539(13) . ?
C24 C25B 1.534(7) . ?
C24 C26 1.374(3) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.413(3) . ?
C27 C28 1.425(3) . ?
C27 C29 1.446(3) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.509(2) . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.512(3) . ?
C37 C38 1.380(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.407(3) . ?
C43 C48 1.399(3) . ?
C43 B1 1.660(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(3) . ?
C49 C54 1.403(3) . ?
C49 B1 1.657(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(3) . ?
C55 C60 1.397(3) . ?
C55 B1 1.653(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.400(3) . ?
C61 C66 1.404(3) . ?
C61 B1 1.643(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.400(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.401(3) . ?
C67 C72 1.404(3) . ?
C67 B2 1.654(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.410(3) . ?
C73 C78 1.393(3) . ?
C73 B2 1.645(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.374(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.405(3) . ?
C79 C84 1.409(3) . ?
C79 B2 1.654(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.394(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.383(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.397(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.403(3) . ?
C85 C90 1.409(3) . ?
C85 B2 1.644(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.395(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.385(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.375(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.391(3) . ?
C90 H90 0.9500 . ?
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
Ni1 O1 C1 C2 174.51(12) . . . . ?
Ni1 O1 C1 C7 -9.9(3) . . . . ?
Ni1 O2 C8 C7 21.7(3) . . . . ?
Ni1 O3 C28 C22 7.2(3) . . . . ?
Ni1 O3 C28 C27 -173.20(13) . . . . ?
Ni1 N1 C9 C10 -33.61(18) . . . . ?
Ni1 N1 C15 C16 28.33(18) . . . . ?
Ni1 N1 C21 C22 67.24(17) . . . . ?
Ni1 N2 C10 C9 -19.4(2) . . . . ?
Ni1 N2 C10 C11 164.07(16) . . . . ?
Ni1 N2 C14 C13 -162.43(16) . . . . ?
Ni1 N3 C16 C15 12.2(2) . . . . ?
Ni1 N3 C16 C17 -169.66(15) . . . . ?
Ni1 N3 C20 C19 167.97(15) . . . . ?
Ni2 O1 C1 C2 -64.82(18) . . . . ?
Ni2 O1 C1 C7 110.80(17) . . . . ?
Ni2 O3 C28 C22 -171.51(13) . . . . ?
Ni2 O3 C28 C27 8.1(3) . . . . ?
Ni2 O4 C29 C27 4.0(3) . . . . ?
Ni2 N4 C30 C31 -37.36(18) . . . . ?
Ni2 N4 C36 C37 30.78(18) . . . . ?
Ni2 N4 C42 C2 -60.55(16) . . . . ?
Ni2 N5 C37 C36 9.8(2) . . . . ?
Ni2 N5 C37 C38 -173.37(16) . . . . ?
Ni2 N5 C41 C40 173.61(15) . . . . ?
Ni2 N6 C31 C30 -3.5(2) . . . . ?
Ni2 N6 C31 C32 -177.50(14) . . . . ?
Ni2 N6 C35 C34 174.23(15) . . . . ?
O1 C1 C2 C3 -177.76(17) . . . . ?
O1 C1 C2 C42 6.4(3) . . . . ?
O1 C1 C7 C6 177.69(17) . . . . ?
O1 C1 C7 C8 -13.0(3) . . . . ?
N1 C9 C10 N2 37.0(2) . . . . ?
N1 C9 C10 C11 -146.60(19) . . . . ?
N1 C15 C16 N3 -27.4(2) . . . . ?
N1 C15 C16 C17 154.53(19) . . . . ?
N1 C21 C22 C23 136.29(19) . . . . ?
N1 C21 C22 C28 -49.3(3) . . . . ?
N2 C10 C11 C12 1.7(3) . . . . ?
N3 C16 C17 C18 0.5(3) . . . . ?
N4 C30 C31 N6 28.6(2) . . . . ?
N4 C30 C31 C32 -157.41(17) . . . . ?
N4 C36 C37 N5 -28.3(2) . . . . ?
N4 C36 C37 C38 154.92(18) . . . . ?
N5 C37 C38 C39 -1.5(3) . . . . ?
N6 C31 C32 C33 3.4(3) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C42 N4 64.7(2) . . . . ?
C1 C7 C8 O2 5.8(3) . . . . ?
C2 C1 C7 C6 -6.7(3) . . . . ?
C2 C1 C7 C8 162.60(18) . . . . ?
C2 C3 C4 C5 179.00(19) . . . . ?
C2 C3 C4 C6 -3.5(3) . . . . ?
C3 C2 C42 N4 -111.0(2) . . . . ?
C3 C4 C6 C7 3.1(3) . . . . ?
C4 C6 C7 C1 2.0(3) . . . . ?
C4 C6 C7 C8 -167.90(18) . . . . ?
C5 C4 C6 C7 -179.47(19) . . . . ?
C6 C7 C8 O2 175.23(19) . . . . ?
C7 C1 C2 C3 6.4(3) . . . . ?
C7 C1 C2 C42 -169.50(17) . . . . ?
C9 N1 C15 C16 -87.88(18) . . . . ?
C9 N1 C21 C22 -177.88(15) . . . . ?
C9 C10 C11 C12 -174.5(2) . . . . ?
C10 N2 C14 C13 0.9(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 N2 0.1(3) . . . . ?
C14 N2 C10 C9 174.69(17) . . . . ?
C14 N2 C10 C11 -1.8(3) . . . . ?
C15 N1 C9 C10 85.01(19) . . . . ?
C15 N1 C21 C22 -53.7(2) . . . . ?
C15 C16 C17 C18 178.4(2) . . . . ?
C16 N3 C20 C19 1.8(3) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 N3 -0.1(3) . . . . ?
C20 N3 C16 C15 179.97(16) . . . . ?
C20 N3 C16 C17 -1.9(3) . . . . ?
C21 N1 C9 C10 -150.64(16) . . . . ?
C21 N1 C15 C16 148.91(15) . . . . ?
C21 C22 C23 C24 175.0(2) . . . . ?
C21 C22 C28 O3 6.6(3) . . . . ?
C21 C22 C28 C27 -172.98(18) . . . . ?
C22 C23 C24 C25A -164.2(16) . . . . ?
C22 C23 C24 C25B 171.5(11) . . . . ?
C22 C23 C24 C26 -1.1(4) . . . . ?
C23 C22 C28 O3 -179.07(19) . . . . ?
C23 C22 C28 C27 1.3(3) . . . . ?
C23 C24 C26 C27 0.1(4) . . . . ?
C24 C26 C27 C28 1.7(4) . . . . ?
C24 C26 C27 C29 -176.4(2) . . . . ?
C25A C24 C26 C27 162.6(17) . . . . ?
C25B C24 C26 C27 -172.3(11) . . . . ?
C26 C27 C28 O3 178.08(19) . . . . ?
C26 C27 C28 C22 -2.3(3) . . . . ?
C26 C27 C29 O4 175.6(2) . . . . ?
C28 C22 C23 C24 0.4(4) . . . . ?
C28 C27 C29 O4 -2.4(4) . . . . ?
C29 C27 C28 O3 -4.1(3) . . . . ?
C29 C27 C28 C22 175.53(19) . . . . ?
C30 N4 C36 C37 146.74(16) . . . . ?
C30 N4 C42 C2 -176.60(14) . . . . ?
C30 C31 C32 C33 -170.32(18) . . . . ?
C31 N6 C35 C34 1.5(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C33 C34 C35 N6 1.1(3) . . . . ?
C35 N6 C31 C30 170.33(17) . . . . ?
C35 N6 C31 C32 -3.7(3) . . . . ?
C36 N4 C30 C31 -154.04(16) . . . . ?
C36 N4 C42 C2 58.54(18) . . . . ?
C36 C37 C38 C39 175.2(2) . . . . ?
C37 N5 C41 C40 -0.7(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C39 C40 C41 N5 -0.5(3) . . . . ?
C41 N5 C37 C36 -175.11(17) . . . . ?
C41 N5 C37 C38 1.7(3) . . . . ?
C42 N4 C30 C31 82.19(18) . . . . ?
C42 N4 C36 C37 -90.85(18) . . . . ?
C42 C2 C3 C4 174.38(18) . . . . ?
C43 C44 C45 C46 1.8(4) . . . . ?
C44 C43 C48 C47 0.8(3) . . . . ?
C44 C43 B1 C49 -72.2(2) . . . . ?
C44 C43 B1 C55 46.0(3) . . . . ?
C44 C43 B1 C61 166.46(19) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C46 C47 C48 -1.2(3) . . . . ?
C46 C47 C48 C43 0.8(3) . . . . ?
C48 C43 C44 C45 -2.1(3) . . . . ?
C48 C43 B1 C49 106.4(2) . . . . ?
C48 C43 B1 C55 -135.4(2) . . . . ?
C48 C43 B1 C61 -15.0(3) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C49 C54 C53 0.4(3) . . . . ?
C50 C49 B1 C43 29.3(3) . . . . ?
C50 C49 B1 C55 -90.0(2) . . . . ?
C50 C49 B1 C61 148.22(19) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
C54 C49 C50 C51 -0.7(3) . . . . ?
C54 C49 B1 C43 -155.93(18) . . . . ?
C54 C49 B1 C55 84.7(2) . . . . ?
C54 C49 B1 C61 -37.1(3) . . . . ?
C55 C56 C57 C58 1.0(5) . . . . ?
C56 C55 C60 C59 -1.4(3) . . . . ?
C56 C55 B1 C43 32.4(3) . . . . ?
C56 C55 B1 C49 152.1(2) . . . . ?
C56 C55 B1 C61 -85.8(3) . . . . ?
C56 C57 C58 C59 -1.8(4) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C58 C59 C60 C55 0.6(3) . . . . ?
C60 C55 C56 C57 0.5(4) . . . . ?
C60 C55 B1 C43 -147.8(2) . . . . ?
C60 C55 B1 C49 -28.1(3) . . . . ?
C60 C55 B1 C61 94.0(2) . . . . ?
C61 C62 C63 C64 0.9(3) . . . . ?
C62 C61 C66 C65 1.6(3) . . . . ?
C62 C61 B1 C43 -90.4(2) . . . . ?
C62 C61 B1 C49 149.07(19) . . . . ?
C62 C61 B1 C55 29.2(3) . . . . ?
C62 C63 C64 C65 0.7(3) . . . . ?
C63 C64 C65 C66 -1.1(3) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C66 C61 C62 C63 -2.0(3) . . . . ?
C66 C61 B1 C43 82.0(2) . . . . ?
C66 C61 B1 C49 -38.6(3) . . . . ?
C66 C61 B1 C55 -158.47(18) . . . . ?
B1 C43 C44 C45 176.6(2) . . . . ?
B1 C43 C48 C47 -177.8(2) . . . . ?
B1 C49 C50 C51 174.30(19) . . . . ?
B1 C49 C54 C53 -174.74(19) . . . . ?
B1 C55 C56 C57 -179.6(3) . . . . ?
B1 C55 C60 C59 178.8(2) . . . . ?
B1 C61 C62 C63 170.78(19) . . . . ?
B1 C61 C66 C65 -171.31(19) . . . . ?
C67 C68 C69 C70 0.8(3) . . . . ?
C68 C67 C72 C71 0.4(3) . . . . ?
C68 C67 B2 C73 -136.96(19) . . . . ?
C68 C67 B2 C79 103.8(2) . . . . ?
C68 C67 B2 C85 -17.0(3) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C69 C70 C71 C72 -0.9(3) . . . . ?
C70 C71 C72 C67 0.6(3) . . . . ?
C72 C67 C68 C69 -1.1(3) . . . . ?
C72 C67 B2 C73 41.1(2) . . . . ?
C72 C67 B2 C79 -78.2(2) . . . . ?
C72 C67 B2 C85 161.03(18) . . . . ?
C73 C74 C75 C76 -1.1(3) . . . . ?
C74 C73 C78 C77 2.2(3) . . . . ?
C74 C73 B2 C67 55.9(2) . . . . ?
C74 C73 B2 C79 176.02(18) . . . . ?
C74 C73 B2 C85 -66.5(2) . . . . ?
C74 C75 C76 C77 1.6(4) . . . . ?
C75 C76 C77 C78 -0.2(4) . . . . ?
C76 C77 C78 C73 -1.8(4) . . . . ?
C78 C73 C74 C75 -0.8(3) . . . . ?
C78 C73 B2 C67 -126.4(2) . . . . ?
C78 C73 B2 C79 -6.3(3) . . . . ?
C78 C73 B2 C85 111.2(2) . . . . ?
C79 C80 C81 C82 0.3(3) . . . . ?
C80 C79 C84 C83 1.5(3) . . . . ?
C80 C79 B2 C67 24.5(3) . . . . ?
C80 C79 B2 C73 -93.4(2) . . . . ?
C80 C79 B2 C85 148.31(18) . . . . ?
C80 C81 C82 C83 0.4(3) . . . . ?
C81 C82 C83 C84 -0.1(3) . . . . ?
C82 C83 C84 C79 -0.9(3) . . . . ?
C84 C79 C80 C81 -1.2(3) . . . . ?
C84 C79 B2 C67 -159.24(17) . . . . ?
C84 C79 B2 C73 82.8(2) . . . . ?
C84 C79 B2 C85 -35.4(2) . . . . ?
C85 C86 C87 C88 0.1(3) . . . . ?
C86 C85 C90 C89 0.5(3) . . . . ?
C86 C85 B2 C67 62.8(2) . . . . ?
C86 C85 B2 C73 -178.30(17) . . . . ?
C86 C85 B2 C79 -59.7(2) . . . . ?
C86 C87 C88 C89 0.7(3) . . . . ?
C87 C88 C89 C90 -0.9(3) . . . . ?
C88 C89 C90 C85 0.3(3) . . . . ?
C90 C85 C86 C87 -0.6(3) . . . . ?
C90 C85 B2 C67 -122.0(2) . . . . ?
C90 C85 B2 C73 -3.1(3) . . . . ?
C90 C85 B2 C79 115.5(2) . . . . ?
B2 C67 C68 C69 176.99(18) . . . . ?
B2 C67 C72 C71 -177.83(19) . . . . ?
B2 C73 C74 C75 177.1(2) . . . . ?
B2 C73 C78 C77 -175.6(2) . . . . ?
B2 C79 C80 C81 175.27(18) . . . . ?
B2 C79 C84 C83 -175.09(18) . . . . ?
B2 C85 C86 C87 174.99(19) . . . . ?
B2 C85 C90 C89 -175.1(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.851 -0.250 -0.601 1537.6 331.4 DMF
2 -0.894 0.250 -0.144 1537.6 331.4 DMF
3 0.000 0.217 0.250 53.1 0.0 ?
4 0.000 0.783 0.750 53.1 0.0 ?
5 0.500 0.283 0.750 53.1 0.0 ?
6 0.500 0.717 0.250 53.1 0.0 ?
