#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:06:48 +0300 (Fri, 05 May 2023) $
#$Revision: 283420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062300.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_7062300
loop_
_publ_author_name
'Kundu, Subhankar'
'Saha, Subhajit'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
'Biswas, Bhaskar'
_publ_section_title
;
 Tailor-made isostructural copper(ii) and nickel(ii) complexes with a
 newly designed (N,N)-donor scaffold as functional mimics of alkaline
 phosphatase
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5894
_journal_page_last               5902
_journal_paper_doi               10.1039/D2NJ06127A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '2(C13 H14 N4 Ni O), C H4 O'
_chemical_formula_sum            'C27 H32 N8 Ni2 O3'
_chemical_formula_weight         634.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.616(3)
_cell_angle_beta                 108.689(3)
_cell_angle_gamma                104.652(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6002(3)
_cell_length_b                   11.8988(4)
_cell_length_c                   13.1563(4)
_cell_measurement_reflns_used    11205
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1080
_cell_measurement_theta_min      3.4890
_cell_volume                     1355.75(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8021
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  41.00   0.50    3.00    --    3.51-101.00 168.00  112
  2  ω    -15.00  33.00   0.50    3.00    --   -4.14-101.00 168.00   96
  3  ω      0.00  70.00   0.50    3.00    --    3.51  37.00 -60.00  140
  4  ω    -42.00  27.00   0.50    3.00    --    3.51 -77.00 120.00  138
  5  ω    -36.00  -5.00   0.50    3.00    --    3.51 -77.00 -30.00   62
  6  ω     -7.00  58.00   0.50    3.00    --    3.51  57.00 -90.00  130
  7  ω    -26.00  12.00   0.50    3.00    --   -4.14 -77.00  90.00   76
  8  ω    -10.00  19.00   0.50    3.00    --   -4.14 -99.00 -90.00   58
  9  ω    -14.00  13.00   0.50    3.00    --   -4.14  77.00  60.00   54
 10  ω    -40.00  19.00   0.50    3.00    --   -4.14 -77.00 -30.00  118
 11  ω     -6.00  50.00   0.50    3.00    --   -4.14  37.00 -90.00  112
 12  ω    -22.00   4.00   0.50    3.00    --   -4.14  77.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114752000
_diffrn_orient_matrix_UB_12      -0.0334583000
_diffrn_orient_matrix_UB_13      -0.0420928000
_diffrn_orient_matrix_UB_21      -0.0749574000
_diffrn_orient_matrix_UB_22      -0.0039704000
_diffrn_orient_matrix_UB_23      -0.0356710000
_diffrn_orient_matrix_UB_31      0.0302327000
_diffrn_orient_matrix_UB_32      0.0527533000
_diffrn_orient_matrix_UB_33      -0.0172888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24462
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.480
_diffrn_reflns_theta_min         3.321
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plank
_exptl_crystal_F_000             660
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0398
_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)+(0.0402P)²+0.2715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             6616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06127a2.cif
_cod_data_source_block           csp-ni-sk-02
_cod_depositor_comments
'Adding full bibliography for 7062300--7062301.cif.'
_cod_database_code               7062300
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C54 H66 N16 Ni4 O6 '
_chemical_oxdiff_usercomment     'DARK PINK CUBOID'
_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   0.847
_shelx_estimated_absorpt_t_min   0.698
_diffrn_oxdiff_digest_frames
;
01b8b549f67ba7851dbe397dacfc18e7e401148149e
;
_diffrn_oxdiff_digest_hkl
;
01549ae8b597d021b2ca5bfd36049be12bc0ba
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C30(H30A,H30B), C10(H10A,H10B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C25(H25), C26(H26), C32(H32), C38(H38), C36(H36), C20(H20),
 C24(H24), C19(H19), C37(H37), C5(H5), C23(H23), C7(H7), C18(H18), C6(H6)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
2.e Idealised tetrahedral OH refined as rotating group:
 O15(H15), O33(H33), O39(H39)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.657
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.16142(3) 0.59457(3) 0.10036(2) 0.01476(9) Uani 1 1 d . . . . .
Ni2 Ni 0.54161(3) 0.86842(3) 0.55683(2) 0.01448(9) Uani 1 1 d . . . . .
O15 O 0.6011(2) 0.69302(15) 0.35797(14) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.513560 0.644675 0.325343 0.035 Uiso 1 1 calc R U . . .
O33 O 0.3778(2) 0.48530(16) 0.31386(15) 0.0289(4) Uani 1 1 d . . . . .
H33 H 0.354842 0.464491 0.367367 0.043 Uiso 1 1 calc R U . . .
N9 N 0.4090(2) 0.83259(17) 0.40822(15) 0.0174(4) Uani 1 1 d . . . . .
N21 N 0.2514(2) 0.71347(17) 0.03344(15) 0.0161(4) Uani 1 1 d . . . . .
N34 N 0.0135(2) 0.66099(17) 0.12491(15) 0.0173(4) Uani 1 1 d . . . . .
N13 N 0.7237(2) 0.89606(17) 0.52189(15) 0.0162(4) Uani 1 1 d . . . . .
N27 N 0.3272(2) 0.53439(17) 0.09740(15) 0.0179(4) Uani 1 1 d . . . . .
O39 O 0.2636(2) 0.40817(18) 0.46710(16) 0.0358(5) Uani 1 1 d . . . . .
H39 H 0.302621 0.368221 0.511775 0.054 Uiso 1 1 calc R U . . .
N31 N 0.0779(2) 0.47287(17) 0.16764(16) 0.0191(4) Uani 1 1 d . . . . .
N16 N 0.6803(2) 0.90369(17) 0.70287(15) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.3556(2) 0.82846(18) 0.58496(17) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.8286(3) 0.9138(2) 0.70841(19) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.2277(3) 0.8005(2) 0.4908(2) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.2638(3) 0.8035(2) 0.3947(2) 0.0204(5) Uani 1 1 d . . . . .
H8 H 0.186202 0.785148 0.324361 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8475(3) 0.9105(2) 0.60616(19) 0.0186(5) Uani 1 1 d . . . . .
H14 H 0.944881 0.918442 0.599326 0.022 Uiso 1 1 calc R U . . .
C25 C 0.2323(3) 0.8116(2) -0.00659(19) 0.0205(5) Uani 1 1 d . . . . .
H25 H 0.147397 0.840934 -0.011749 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3888(3) 0.7032(2) 0.02735(19) 0.0190(5) Uani 1 1 d . . . . .
C12 C 0.7372(3) 0.8969(2) 0.41444(19) 0.0190(5) Uani 1 1 d . . . . .
H12A H 0.833804 0.879941 0.416482 0.023 Uiso 1 1 calc R U . . .
H12B H 0.742250 0.976217 0.395287 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4259(3) 0.6034(2) 0.06480(19) 0.0194(5) Uani 1 1 d . . . . .
H26 H 0.518446 0.587376 0.066158 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6018(3) 0.8059(2) 0.32817(19) 0.0195(5) Uani 1 1 d . . . . .
H11 H 0.620926 0.806249 0.257813 0.023 Uiso 1 1 calc R U . . .
C32 C -0.0320(3) 0.4891(2) 0.19843(19) 0.0209(5) Uani 1 1 d . . . . .
H32 H -0.082508 0.434040 0.233149 0.025 Uiso 1 1 calc R U . . .
C35 C -0.0725(3) 0.5935(2) 0.17742(19) 0.0209(5) Uani 1 1 d . . . . .
C38 C -0.0256(3) 0.7626(2) 0.1217(2) 0.0234(5) Uani 1 1 d . . . . .
H38 H 0.016274 0.826509 0.090886 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1263(3) 0.3674(2) 0.1871(2) 0.0233(5) Uani 1 1 d . . . . .
H30A H 0.076640 0.307539 0.119532 0.028 Uiso 1 1 calc R U . . .
H30B H 0.091277 0.334105 0.244340 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4525(3) 0.8353(2) 0.31138(19) 0.0230(5) Uani 1 1 d . . . . .
H10A H 0.463067 0.914847 0.291839 0.028 Uiso 1 1 calc R U . . .
H10B H 0.369383 0.778051 0.249676 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3574(3) 0.4259(2) 0.1315(2) 0.0247(6) Uani 1 1 d . . . . .
H28A H 0.469580 0.436720 0.156067 0.030 Uiso 1 1 calc R U . . .
H28B H 0.306551 0.360417 0.068236 0.030 Uiso 1 1 calc R U . . .
C36 C -0.1654(3) 0.6527(2) 0.2057(2) 0.0254(6) Uani 1 1 d . . . . .
H36 H -0.235118 0.625500 0.242049 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6837(3) 0.9141(2) 0.80727(19) 0.0236(5) Uani 1 1 d . . . . .
H20 H 0.597203 0.911430 0.828283 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3544(3) 0.8641(2) -0.0394(2) 0.0250(6) Uani 1 1 d . . . . .
H24 H 0.366155 0.933116 -0.071368 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8322(3) 0.9291(2) 0.8790(2) 0.0270(6) Uani 1 1 d . . . . .
H19 H 0.864329 0.938040 0.956212 0.032 Uiso 1 1 calc R U . . .
C37 C -0.1356(3) 0.7603(2) 0.1698(2) 0.0269(6) Uani 1 1 d . . . . .
H37 H -0.181899 0.820861 0.176860 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0936(3) 0.7655(2) 0.5145(2) 0.0284(6) Uani 1 1 d . . . . .
H5 H -0.009203 0.741737 0.464175 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4556(3) 0.7963(2) -0.0163(2) 0.0259(6) Uani 1 1 d . . . . .
H23 H 0.550828 0.810445 -0.027956 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3013(3) 0.8098(3) 0.6679(2) 0.0294(6) Uani 1 1 d . . . . .
H7 H 0.363460 0.820731 0.742601 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9247(3) 0.9287(2) 0.8168(2) 0.0245(6) Uani 1 1 d . . . . .
H18 H 1.031833 0.936901 0.842681 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3000(3) 0.3932(2) 0.2225(2) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.326590 0.320172 0.243288 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1411(3) 0.7723(2) 0.6267(3) 0.0314(7) Uani 1 1 d . . . . .
H6 H 0.075856 0.754575 0.668099 0.038 Uiso 1 1 calc R U . . .
C40 C 0.2358(4) 0.5029(3) 0.5238(3) 0.0446(8) Uani 1 1 d . . . . .
H40A H 0.209906 0.558243 0.474762 0.067 Uiso 1 1 calc R U . . .
H40B H 0.328441 0.543998 0.586863 0.067 Uiso 1 1 calc R U . . .
H40C H 0.150099 0.471324 0.548580 0.067 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'
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
N21 Ni1 N27 83.74(8) . . ?
N21 Ni1 N31 177.70(9) . . ?
N34 Ni1 N21 98.47(8) . . ?
N34 Ni1 N27 171.80(8) . . ?
N34 Ni1 N31 83.79(9) . . ?
N31 Ni1 N27 93.97(9) . . ?
N9 Ni2 N13 93.62(8) . . ?
N16 Ni2 N9 177.67(9) . . ?
N16 Ni2 N13 84.10(9) . . ?
N3 Ni2 N9 83.98(9) . . ?
N3 Ni2 N13 175.35(9) . . ?
N3 Ni2 N16 98.26(9) . . ?
C11 O15 H15 109.5 . . ?
C29 O33 H33 109.5 . . ?
C8 N9 Ni2 113.95(17) . . ?
C8 N9 C10 118.3(2) . . ?
C10 N9 Ni2 127.77(16) . . ?
C25 N21 Ni1 141.64(17) . . ?
C25 N21 C22 106.11(19) . . ?
C22 N21 Ni1 112.12(16) . . ?
C35 N34 Ni1 112.79(16) . . ?
C38 N34 Ni1 140.58(17) . . ?
C38 N34 C35 105.8(2) . . ?
C14 N13 Ni2 113.31(16) . . ?
C14 N13 C12 118.6(2) . . ?
C12 N13 Ni2 128.03(16) . . ?
C26 N27 Ni1 113.44(17) . . ?
C26 N27 C28 118.2(2) . . ?
C28 N27 Ni1 128.29(16) . . ?
C40 O39 H39 109.5 . . ?
C32 N31 Ni1 114.38(17) . . ?
C32 N31 C30 119.3(2) . . ?
C30 N31 Ni1 126.36(16) . . ?
C17 N16 Ni2 111.76(15) . . ?
C20 N16 Ni2 141.64(19) . . ?
C20 N16 C17 106.3(2) . . ?
C4 N3 Ni2 112.37(16) . . ?
C7 N3 Ni2 141.32(19) . . ?
C7 N3 C4 106.1(2) . . ?
N16 C17 C14 113.9(2) . . ?
N16 C17 C18 110.1(2) . . ?
C18 C17 C14 136.0(2) . . ?
N3 C4 C8 113.5(2) . . ?
N3 C4 C5 110.5(2) . . ?
C5 C4 C8 135.6(3) . . ?
N9 C8 C4 116.1(2) . . ?
N9 C8 H8 121.9 . . ?
C4 C8 H8 121.9 . . ?
N13 C14 C17 116.2(2) . . ?
N13 C14 H14 121.9 . . ?
C17 C14 H14 121.9 . . ?
N21 C25 H25 124.7 . . ?
N21 C25 C24 110.7(2) . . ?
C24 C25 H25 124.7 . . ?
N21 C22 C26 113.7(2) . . ?
N21 C22 C23 110.3(2) . . ?
C23 C22 C26 136.0(2) . . ?
N13 C12 H12A 109.4 . . ?
N13 C12 H12B 109.4 . . ?
N13 C12 C11 111.18(19) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
N27 C26 C22 116.5(2) . . ?
N27 C26 H26 121.8 . . ?
C22 C26 H26 121.8 . . ?
O15 C11 C12 107.38(19) . . ?
O15 C11 H11 107.6 . . ?
O15 C11 C10 114.3(2) . . ?
C12 C11 H11 107.6 . . ?
C10 C11 C12 112.0(2) . . ?
C10 C11 H11 107.6 . . ?
N31 C32 H32 121.9 . . ?
N31 C32 C35 116.2(2) . . ?
C35 C32 H32 121.9 . . ?
N34 C35 C32 112.8(2) . . ?
C36 C35 N34 110.6(2) . . ?
C36 C35 C32 136.2(2) . . ?
N34 C38 H38 124.8 . . ?
N34 C38 C37 110.4(2) . . ?
C37 C38 H38 124.8 . . ?
N31 C30 H30A 109.2 . . ?
N31 C30 H30B 109.2 . . ?
N31 C30 C29 112.2(2) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
N9 C10 C11 112.6(2) . . ?
N9 C10 H10A 109.1 . . ?
N9 C10 H10B 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N27 C28 H28A 109.2 . . ?
N27 C28 H28B 109.2 . . ?
N27 C28 C29 112.1(2) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C35 C36 H36 127.0 . . ?
C35 C36 C37 105.9(2) . . ?
C37 C36 H36 127.0 . . ?
N16 C20 H20 124.9 . . ?
N16 C20 C19 110.2(2) . . ?
C19 C20 H20 124.9 . . ?
C25 C24 H24 126.5 . . ?
C23 C24 C25 107.0(2) . . ?
C23 C24 H24 126.5 . . ?
C20 C19 H19 126.4 . . ?
C18 C19 C20 107.2(2) . . ?
C18 C19 H19 126.4 . . ?
C38 C37 C36 107.3(2) . . ?
C38 C37 H37 126.4 . . ?
C36 C37 H37 126.4 . . ?
C4 C5 H5 127.1 . . ?
C6 C5 C4 105.8(2) . . ?
C6 C5 H5 127.1 . . ?
C22 C23 H23 127.0 . . ?
C24 C23 C22 105.9(2) . . ?
C24 C23 H23 127.0 . . ?
N3 C7 H7 125.1 . . ?
N3 C7 C6 109.7(3) . . ?
C6 C7 H7 125.1 . . ?
C17 C18 H18 126.9 . . ?
C19 C18 C17 106.2(2) . . ?
C19 C18 H18 126.9 . . ?
O33 C29 C30 111.7(2) . . ?
O33 C29 C28 108.7(2) . . ?
O33 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
C28 C29 C30 111.7(2) . . ?
C28 C29 H29 108.2 . . ?
C5 C6 C7 107.8(2) . . ?
C5 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
O39 C40 H40A 109.5 . . ?
O39 C40 H40B 109.5 . . ?
O39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Ni1 N21 1.8952(18) . ?
Ni1 N34 1.888(2) . ?
Ni1 N27 1.913(2) . ?
Ni1 N31 1.8967(19) . ?
Ni2 N9 1.9030(19) . ?
Ni2 N13 1.904(2) . ?
Ni2 N16 1.8944(19) . ?
Ni2 N3 1.891(2) . ?
O15 H15 0.8400 . ?
O15 C11 1.428(3) . ?
O33 H33 0.8400 . ?
O33 C29 1.416(3) . ?
N9 C8 1.297(3) . ?
N9 C10 1.463(3) . ?
N21 C25 1.349(3) . ?
N21 C22 1.382(3) . ?
N34 C35 1.387(3) . ?
N34 C38 1.354(3) . ?
N13 C14 1.300(3) . ?
N13 C12 1.461(3) . ?
N27 C26 1.296(3) . ?
N27 C28 1.467(3) . ?
O39 H39 0.8400 . ?
O39 C40 1.429(4) . ?
N31 C32 1.296(3) . ?
N31 C30 1.458(3) . ?
N16 C17 1.376(3) . ?
N16 C20 1.358(3) . ?
N3 C4 1.380(3) . ?
N3 C7 1.363(3) . ?
C17 C14 1.412(3) . ?
C17 C18 1.396(3) . ?
C4 C8 1.415(4) . ?
C4 C5 1.391(4) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.396(3) . ?
C22 C26 1.406(3) . ?
C22 C23 1.396(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.515(3) . ?
C26 H26 0.9500 . ?
C11 H11 1.0000 . ?
C11 C10 1.513(4) . ?
C32 H32 0.9500 . ?
C32 C35 1.415(4) . ?
C35 C36 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.521(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.509(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(4) . ?
C37 H37 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C23 H23 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.393(4) . ?
C18 H18 0.9500 . ?
C29 H29 1.0000 . ?
C6 H6 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
Ni1 N21 C25 C24 175.8(2) . . . . ?
Ni1 N21 C22 C26 4.1(3) . . . . ?
Ni1 N21 C22 C23 -176.44(17) . . . . ?
Ni1 N34 C35 C32 -1.3(3) . . . . ?
Ni1 N34 C35 C36 172.53(17) . . . . ?
Ni1 N34 C38 C37 -169.0(2) . . . . ?
Ni1 N27 C26 C22 -6.0(3) . . . . ?
Ni1 N27 C28 C29 -30.3(3) . . . . ?
Ni1 N31 C32 C35 0.1(3) . . . . ?
Ni1 N31 C30 C29 39.3(3) . . . . ?
Ni2 N9 C8 C4 -1.3(3) . . . . ?
Ni2 N9 C10 C11 30.9(3) . . . . ?
Ni2 N13 C14 C17 -5.3(3) . . . . ?
Ni2 N13 C12 C11 -35.3(3) . . . . ?
Ni2 N16 C17 C14 7.4(2) . . . . ?
Ni2 N16 C17 C18 -174.44(16) . . . . ?
Ni2 N16 C20 C19 172.3(2) . . . . ?
Ni2 N3 C4 C8 2.3(3) . . . . ?
Ni2 N3 C4 C5 176.73(17) . . . . ?
Ni2 N3 C7 C6 -175.3(2) . . . . ?
O15 C11 C10 N9 58.2(3) . . . . ?
N9 Ni2 N3 C4 -2.37(17) . . . . ?
N9 Ni2 N3 C7 171.8(3) . . . . ?
N21 Ni1 N34 C35 -178.55(15) . . . . ?
N21 Ni1 N34 C38 -10.7(3) . . . . ?
N21 C25 C24 C23 -1.3(3) . . . . ?
N21 C22 C26 N27 1.3(3) . . . . ?
N21 C22 C23 C24 -1.1(3) . . . . ?
N34 Ni1 N21 C25 -8.7(3) . . . . ?
N34 Ni1 N21 C22 166.34(16) . . . . ?
N34 Ni1 N31 C32 -0.63(17) . . . . ?
N34 Ni1 N31 C30 179.8(2) . . . . ?
N34 C35 C36 C37 -0.2(3) . . . . ?
N34 C38 C37 C36 0.6(3) . . . . ?
N13 Ni2 N16 C17 -8.12(16) . . . . ?
N13 Ni2 N16 C20 179.0(3) . . . . ?
N13 C12 C11 O15 -60.2(2) . . . . ?
N13 C12 C11 C10 66.0(3) . . . . ?
N27 Ni1 N21 C25 179.3(3) . . . . ?
N27 Ni1 N21 C22 -5.70(16) . . . . ?
N27 Ni1 N31 C32 171.45(17) . . . . ?
N27 Ni1 N31 C30 -8.2(2) . . . . ?
N27 C28 C29 O33 -61.1(3) . . . . ?
N27 C28 C29 C30 62.6(3) . . . . ?
N31 Ni1 N34 C35 1.06(16) . . . . ?
N31 Ni1 N34 C38 168.9(3) . . . . ?
N31 C32 C35 N34 0.8(3) . . . . ?
N31 C32 C35 C36 -170.8(3) . . . . ?
N31 C30 C29 O33 54.1(3) . . . . ?
N31 C30 C29 C28 -67.9(3) . . . . ?
N16 Ni2 N3 C4 178.28(16) . . . . ?
N16 Ni2 N3 C7 -7.6(3) . . . . ?
N16 C17 C14 N13 -1.4(3) . . . . ?
N16 C17 C18 C19 -0.8(3) . . . . ?
N16 C20 C19 C18 0.3(3) . . . . ?
N3 Ni2 N16 C17 167.84(16) . . . . ?
N3 Ni2 N16 C20 -5.0(3) . . . . ?
N3 C4 C8 N9 -0.7(3) . . . . ?
N3 C4 C5 C6 0.0(3) . . . . ?
N3 C7 C6 C5 1.0(3) . . . . ?
C17 N16 C20 C19 -0.8(3) . . . . ?
C4 N3 C7 C6 -0.9(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C8 N9 C10 C11 -149.5(2) . . . . ?
C8 C4 C5 C6 172.7(3) . . . . ?
C14 N13 C12 C11 141.4(2) . . . . ?
C14 C17 C18 C19 176.8(3) . . . . ?
C25 N21 C22 C26 -179.1(2) . . . . ?
C25 N21 C22 C23 0.3(3) . . . . ?
C25 C24 C23 C22 1.4(3) . . . . ?
C22 N21 C25 C24 0.6(3) . . . . ?
C12 N13 C14 C17 177.5(2) . . . . ?
C12 C11 C10 N9 -64.2(3) . . . . ?
C26 N27 C28 C29 146.5(2) . . . . ?
C26 C22 C23 C24 178.2(3) . . . . ?
C32 N31 C30 C29 -140.3(2) . . . . ?
C32 C35 C36 C37 171.6(3) . . . . ?
C35 N34 C38 C37 -0.7(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C38 N34 C35 C32 -173.3(2) . . . . ?
C38 N34 C35 C36 0.5(3) . . . . ?
C30 N31 C32 C35 179.7(2) . . . . ?
C10 N9 C8 C4 179.1(2) . . . . ?
C28 N27 C26 C22 176.7(2) . . . . ?
C20 N16 C17 C14 -177.2(2) . . . . ?
C20 N16 C17 C18 1.0(3) . . . . ?
C20 C19 C18 C17 0.3(3) . . . . ?
C5 C4 C8 N9 -173.2(3) . . . . ?
C23 C22 C26 N27 -178.0(3) . . . . ?
C7 N3 C4 C8 -173.9(2) . . . . ?
C7 N3 C4 C5 0.5(3) . . . . ?
C18 C17 C14 N13 -178.9(3) . . . . ?
