#------------------------------------------------------------------------------
#$Date: 2020-07-22 04:05:26 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558652.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_1558652
loop_
_publ_author_name
'Chakarawet, Khetpakorn'
'Harris, T. David'
'Long, Jeffrey R.'
_publ_section_title
;
 Semiquinone radical-bridged M2 (M = Fe, Co, Ni) complexes with strong
 magnetic exchange giving rise to slow magnetic relaxation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03078C
_journal_year                    2020
_chemical_formula_moiety         '2(C15 H32 N4 Ni O), 3(B C24 F20), C4 H10 O'
_chemical_formula_sum            'C106 H74 B3 F60 N8 Ni2 O3'
_chemical_formula_weight         2797.58
_chemical_name_systematic        '[(NiMe6tren)2(C6H4O2)][B(C6F5)4]3'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.424(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.694(10)
_cell_length_b                   22.411(8)
_cell_length_c                   19.450(7)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    100
_cell_measurement_theta_max      13.969
_cell_measurement_theta_min      2.317
_cell_volume                     10904(7)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        20.718
_diffrn_reflns_theta_max         20.718
_diffrn_reflns_theta_min         1.251
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.7268.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5604
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-DFB/Et2O'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1712
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0487
_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)+(0.0399P)²+34.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8303
_reflns_number_total             10441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03078c2.cif
_cod_data_source_block           kjc181sa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        10905(7)
_cod_database_code               1558652
_shelx_shelxl_version_number     2014/7
_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   0.992
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C27 \\sim N5-C27A
 with sigma of 0.02
 N8-C30A \\sim N8-C30 \\sim N8-C29A \\sim N8-C29 \\sim N8-C28A \\sim N8-C28
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, N7, N8, C24, C25, C26, C27, C28, C29, C30, C24A, C25A, C26A, C27A, C28A,
 C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C23(H23C,H23D),
 C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B), C24A(H24C,H24D), C27A(H27C,
 H27D), C28A(H28C,H28D), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
5.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.61380(3) 0.50627(3) 0.88710(4) 0.0415(2) Uani 1 1 d . . . . .
O1 O 0.54875(18) 0.48248(19) 0.9015(2) 0.0584(12) Uani 1 1 d . . . . .
N1 N 0.6761(2) 0.5286(2) 0.8518(3) 0.0463(13) Uani 1 1 d . . . . .
N2 N 0.6369(2) 0.5798(2) 0.9562(3) 0.0435(13) Uani 1 1 d . . . . .
N3 N 0.6599(2) 0.4282(2) 0.9306(3) 0.0434(13) Uani 1 1 d . . . . .
N4 N 0.5658(2) 0.5271(2) 0.7749(3) 0.0494(14) Uani 1 1 d . . . . .
C1 C 0.5269(3) 0.4910(3) 0.9507(4) 0.0469(17) Uani 1 1 d . . . . .
C2 C 0.5453(3) 0.4640(3) 1.0191(4) 0.0551(18) Uani 1 1 d . . . . .
H2 H 0.5760 0.4390 1.0320 0.066 Uiso 1 1 calc R . . . .
C3 C 0.4803(3) 0.5270(3) 0.9314(4) 0.0529(18) Uani 1 1 d . . . . .
H3 H 0.4667 0.5448 0.8842 0.064 Uiso 1 1 calc R . . . .
C4 C 0.6940(3) 0.5895(3) 0.8813(3) 0.0482(17) Uani 1 1 d . . . . .
H4A H 0.6712 0.6199 0.8481 0.058 Uiso 1 1 calc R . . . .
H4B H 0.7314 0.5960 0.8839 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6906(3) 0.5959(3) 0.9567(4) 0.0500(17) Uani 1 1 d . . . . .
H5A H 0.7176 0.5697 0.9915 0.060 Uiso 1 1 calc R . . . .
H5B H 0.6987 0.6376 0.9736 0.060 Uiso 1 1 calc R . . . .
C6 C 0.5987(3) 0.6280(3) 0.9241(4) 0.0549(18) Uani 1 1 d . . . . .
H6A H 0.5991 0.6376 0.8752 0.082 Uiso 1 1 calc GR . . . .
H6B H 0.6088 0.6634 0.9555 0.082 Uiso 1 1 calc GR . . . .
H6C H 0.5627 0.6152 0.9203 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.6398(3) 0.5720(3) 1.0333(3) 0.0526(18) Uani 1 1 d . . . . .
H7A H 0.6042 0.5623 1.0342 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.6525 0.6091 1.0606 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.6646 0.5395 1.0561 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.7195(3) 0.4838(3) 0.8825(4) 0.0490(17) Uani 1 1 d . . . . .
H8A H 0.7413 0.4810 0.8507 0.059 Uiso 1 1 calc R . . . .
H8B H 0.7431 0.4966 0.9319 0.059 Uiso 1 1 calc R . . . .
C9 C 0.6961(3) 0.4242(3) 0.8875(3) 0.0476(17) Uani 1 1 d . . . . .
H9A H 0.6759 0.4093 0.8376 0.057 Uiso 1 1 calc R . . . .
H9B H 0.7252 0.3955 0.9113 0.057 Uiso 1 1 calc R . . . .
C10 C 0.6915(3) 0.4282(3) 1.0097(3) 0.0535(18) Uani 1 1 d . . . . .
H10A H 0.7159 0.4624 1.0213 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.7122 0.3912 1.0225 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.6674 0.4310 1.0377 0.080 Uiso 1 1 calc GR . . . .
C11 C 0.6250(3) 0.3748(3) 0.9153(4) 0.0559(18) Uani 1 1 d . . . . .
H11A H 0.6000 0.3779 0.9418 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.6471 0.3390 0.9313 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.6050 0.3723 0.8625 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.6563(3) 0.5278(3) 0.7710(3) 0.0532(18) Uani 1 1 d . . . . .
H12A H 0.6547 0.4862 0.7532 0.064 Uiso 1 1 calc R . . . .
H12B H 0.6810 0.5506 0.7528 0.064 Uiso 1 1 calc R . . . .
C13 C 0.6015(3) 0.5552(3) 0.7421(4) 0.0572(19) Uani 1 1 d . . . . .
H13A H 0.6041 0.5984 0.7532 0.069 Uiso 1 1 calc R . . . .
H13B H 0.5865 0.5505 0.6881 0.069 Uiso 1 1 calc R . . . .
C14 C 0.5487(3) 0.4669(3) 0.7431(4) 0.0589(19) Uani 1 1 d . . . . .
H14A H 0.5802 0.4418 0.7506 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.5285 0.4706 0.6905 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.5259 0.4485 0.7674 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.5163(3) 0.5627(3) 0.7582(4) 0.0607(19) Uani 1 1 d . . . . .
H15A H 0.4928 0.5440 0.7810 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.4980 0.5646 0.7050 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.5254 0.6032 0.7776 0.091 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.06965(3) 0.49307(3) 0.32560(4) 0.0392(2) Uani 1 1 d . . . . .
O2 O 0.02528(18) 0.46827(19) 0.3819(2) 0.0562(12) Uani 1 1 d . . . . .
N5 N 0.1122(2) 0.5159(3) 0.2590(3) 0.0603(16) Uani 1 1 d D U . . .
N6 N 0.0965(2) 0.5761(2) 0.3780(3) 0.0570(15) Uani 1 1 d . . . . .
N7 N 0.0043(2) 0.4864(2) 0.2252(3) 0.0449(12) Uani 1 1 d . U . . .
N8 N 0.1203(2) 0.4194(3) 0.3538(3) 0.0657(16) Uani 1 1 d D U . . .
C16 C 0.0138(3) 0.4842(3) 0.4383(4) 0.0461(17) Uani 1 1 d . . . . .
C17 C 0.0464(3) 0.4676(3) 0.5104(4) 0.0542(18) Uani 1 1 d . . . . .
H17 H 0.0779 0.4449 0.5175 0.065 Uiso 1 1 calc R . . . .
C18 C -0.0335(3) 0.5165(3) 0.4307(3) 0.0476(17) Uani 1 1 d . . . . .
H18 H -0.0567 0.5272 0.3830 0.057 Uiso 1 1 calc R . . . .
C19 C 0.1264(4) 0.5846(4) 0.2787(4) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.1583 0.5951 0.2664 0.101 Uiso 1 1 calc R . . . .
H19B H 0.0964 0.6095 0.2477 0.101 Uiso 1 1 calc R . . . .
C20 C 0.1363(3) 0.5984(3) 0.3514(5) 0.078(2) Uani 1 1 d . . . . .
H20A H 0.1383 0.6423 0.3573 0.094 Uiso 1 1 calc R . . . .
H20B H 0.1715 0.5817 0.3815 0.094 Uiso 1 1 calc R . . . .
C21 C 0.0511(3) 0.6172(3) 0.3584(4) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.0347 0.6196 0.3049 0.095 Uiso 1 1 calc GR . . . .
H21B H 0.0635 0.6568 0.3783 0.095 Uiso 1 1 calc GR . . . .
H21C H 0.0247 0.6026 0.3789 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.1173(4) 0.5781(4) 0.4610(4) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.0902 0.5621 0.4793 0.152 Uiso 1 1 calc GR . . . .
H22B H 0.1253 0.6195 0.4774 0.152 Uiso 1 1 calc GR . . . .
H22C H 0.1500 0.5541 0.4800 0.152 Uiso 1 1 calc GR . . . .
C23 C 0.0776(2) 0.5105(3) 0.1814(3) 0.0444(16) Uani 1 1 d . . . . .
H23A H 0.0826 0.4707 0.1627 0.053 Uiso 0.694(11) 1 calc R . P A 1
H23B H 0.0877 0.5411 0.1520 0.053 Uiso 0.694(11) 1 calc R . P A 1
H23C H 0.0722 0.5513 0.1607 0.053 Uiso 0.306(11) 1 calc R . P A 2
H23D H 0.0982 0.4883 0.1561 0.053 Uiso 0.306(11) 1 calc R . P A 2
C24 C 0.0196(4) 0.5185(5) 0.1732(5) 0.042(3) Uani 0.694(11) 1 d . U P A 1
H24A H 0.0128 0.5615 0.1778 0.051 Uiso 0.694(11) 1 calc R . P A 1
H24B H -0.0030 0.5057 0.1234 0.051 Uiso 0.694(11) 1 calc R . P A 1
C25 C -0.0021(4) 0.4197(4) 0.2071(5) 0.047(3) Uani 0.694(11) 1 d . U P A 1
H25A H -0.0128 0.3989 0.2441 0.070 Uiso 0.694(11) 1 calc R . P A 1
H25B H -0.0297 0.4140 0.1586 0.070 Uiso 0.694(11) 1 calc R . P A 1
H25C H 0.0319 0.4035 0.2069 0.070 Uiso 0.694(11) 1 calc R . P A 1
C26 C -0.0471(4) 0.5053(5) 0.2288(5) 0.057(3) Uani 0.694(11) 1 d . U P A 1
H26A H -0.0555 0.4815 0.2656 0.085 Uiso 0.694(11) 1 calc R . P A 1
H26B H -0.0453 0.5476 0.2424 0.085 Uiso 0.694(11) 1 calc R . P A 1
H26C H -0.0751 0.4996 0.1808 0.085 Uiso 0.694(11) 1 calc R . P A 1
C27 C 0.1635(3) 0.4867(4) 0.2845(5) 0.041(2) Uani 0.699(12) 1 d D U P B 1
H27A H 0.1879 0.5055 0.3299 0.050 Uiso 0.699(12) 1 calc R . P B 1
H27B H 0.1804 0.4873 0.2466 0.050 Uiso 0.699(12) 1 calc R . P B 1
C28 C 0.1487(5) 0.4229(6) 0.2990(8) 0.046(3) Uani 0.699(12) 1 d D U P B 1
H28A H 0.1255 0.4052 0.2521 0.056 Uiso 0.699(12) 1 calc R . P B 1
H28B H 0.1818 0.3988 0.3172 0.056 Uiso 0.699(12) 1 calc R . P B 1
C29 C 0.1621(4) 0.4365(5) 0.4294(5) 0.054(3) Uani 0.699(12) 1 d D U P B 1
H29A H 0.1770 0.4759 0.4260 0.081 Uiso 0.699(12) 1 calc R . P B 1
H29B H 0.1448 0.4376 0.4663 0.081 Uiso 0.699(12) 1 calc R . P B 1
H29C H 0.1909 0.4068 0.4436 0.081 Uiso 0.699(12) 1 calc R . P B 1
C30 C 0.0993(5) 0.3621(4) 0.3602(7) 0.065(3) Uani 0.699(12) 1 d D U P B 1
H30A H 0.0817 0.3638 0.3967 0.097 Uiso 0.699(12) 1 calc R . P B 1
H30B H 0.0733 0.3503 0.3127 0.097 Uiso 0.699(12) 1 calc R . P B 1
H30C H 0.1285 0.3330 0.3757 0.097 Uiso 0.699(12) 1 calc R . P B 1
C24A C 0.0258(10) 0.4831(13) 0.1603(13) 0.051(6) Uani 0.306(11) 1 d . U P A 2
H24C H 0.0282 0.4409 0.1468 0.061 Uiso 0.306(11) 1 calc R . P A 2
H24D H 0.0008 0.5040 0.1170 0.061 Uiso 0.306(11) 1 calc R . P A 2
C25A C -0.0381(10) 0.4455(11) 0.2151(13) 0.062(7) Uani 0.306(11) 1 d . U P A 2
H25D H -0.0508 0.4484 0.2565 0.093 Uiso 0.306(11) 1 calc R . P A 2
H25E H -0.0674 0.4549 0.1695 0.093 Uiso 0.306(11) 1 calc R . P A 2
H25F H -0.0253 0.4049 0.2124 0.093 Uiso 0.306(11) 1 calc R . P A 2
C26A C -0.0243(9) 0.5502(10) 0.2108(12) 0.058(6) Uani 0.306(11) 1 d . U P A 2
H26D H 0.0026 0.5814 0.2168 0.086 Uiso 0.306(11) 1 calc R . P A 2
H26E H -0.0504 0.5516 0.1608 0.086 Uiso 0.306(11) 1 calc R . P A 2
H26F H -0.0425 0.5567 0.2460 0.086 Uiso 0.306(11) 1 calc R . P A 2
C27A C 0.1402(12) 0.4560(11) 0.2536(13) 0.074(7) Uani 0.301(12) 1 d D U P B 2
H27C H 0.1150 0.4337 0.2119 0.089 Uiso 0.301(12) 1 calc R . P B 2
H27D H 0.1713 0.4664 0.2393 0.089 Uiso 0.301(12) 1 calc R . P B 2
C28A C 0.1606(13) 0.4116(17) 0.3176(18) 0.051(6) Uani 0.301(12) 1 d D U P B 2
H28C H 0.1607 0.3702 0.2998 0.061 Uiso 0.301(12) 1 calc R . P B 2
H28D H 0.1970 0.4221 0.3511 0.061 Uiso 0.301(12) 1 calc R . P B 2
C29A C 0.1344(12) 0.3900(15) 0.4273(12) 0.087(8) Uani 0.301(12) 1 d D U P B 2
H29D H 0.1059 0.3973 0.4472 0.131 Uiso 0.301(12) 1 calc R . P B 2
H29E H 0.1384 0.3470 0.4220 0.131 Uiso 0.301(12) 1 calc R . P B 2
H29F H 0.1681 0.4066 0.4607 0.131 Uiso 0.301(12) 1 calc R . P B 2
C30A C 0.0827(11) 0.3674(11) 0.3161(16) 0.080(7) Uani 0.301(12) 1 d D U P B 2
H30D H 0.0527 0.3659 0.3341 0.120 Uiso 0.301(12) 1 calc R . P B 2
H30E H 0.0690 0.3738 0.2629 0.120 Uiso 0.301(12) 1 calc R . P B 2
H30F H 0.1025 0.3297 0.3273 0.120 Uiso 0.301(12) 1 calc R . P B 2
F102 F 0.06439(13) 0.12769(14) 0.60081(18) 0.0466(9) Uani 1 1 d . . . . .
F103 F 0.14975(14) 0.06736(16) 0.5988(2) 0.0671(11) Uani 1 1 d . . . . .
F104 F 0.19130(17) 0.0893(2) 0.4924(3) 0.1010(17) Uani 1 1 d . . . . .
F105 F 0.15086(16) 0.1807(3) 0.3963(2) 0.1011(17) Uani 1 1 d . . . . .
F106 F 0.06623(15) 0.24047(19) 0.39726(19) 0.0637(11) Uani 1 1 d . . . . .
F112 F -0.03178(13) 0.17050(14) 0.35394(16) 0.0460(9) Uani 1 1 d . . . . .
F113 F -0.08449(14) 0.22534(15) 0.22812(18) 0.0538(9) Uani 1 1 d . . . . .
F114 F -0.11215(14) 0.34242(15) 0.22708(18) 0.0526(9) Uani 1 1 d . . . . .
F115 F -0.08740(14) 0.40198(14) 0.35632(18) 0.0523(9) Uani 1 1 d . . . . .
F116 F -0.03231(13) 0.35013(13) 0.48172(17) 0.0450(8) Uani 1 1 d . . . . .
F122 F -0.08605(13) 0.25726(14) 0.53466(17) 0.0448(8) Uani 1 1 d . . . . .
F123 F -0.16482(14) 0.19235(17) 0.5504(2) 0.0596(10) Uani 1 1 d . . . . .
F124 F -0.16803(14) 0.07214(17) 0.5270(2) 0.0643(11) Uani 1 1 d . . . . .
F125 F -0.08802(15) 0.01939(15) 0.49218(19) 0.0568(10) Uani 1 1 d . . . . .
F126 F -0.01060(13) 0.08257(14) 0.47563(17) 0.0468(9) Uani 1 1 d . . . . .
F92B F -0.00378(13) 0.21261(15) 0.65511(17) 0.0486(9) Uani 1 1 d . . . . .
F93B F 0.04305(15) 0.28526(19) 0.76398(18) 0.0680(11) Uani 1 1 d . . . . .
F94B F 0.11186(14) 0.37068(16) 0.75240(19) 0.0616(10) Uani 1 1 d . . . . .
F95B F 0.12980(14) 0.38272(15) 0.62480(19) 0.0569(10) Uani 1 1 d . . . . .
F96B F 0.07744(14) 0.31554(15) 0.51002(18) 0.0517(9) Uani 1 1 d . . . . .
C101 C 0.0571(2) 0.1835(3) 0.4951(3) 0.0392(15) Uani 1 1 d . . . . .
C102 C 0.0828(2) 0.1404(3) 0.5462(4) 0.0423(16) Uani 1 1 d . . . . .
C103 C 0.1269(3) 0.1085(3) 0.5465(4) 0.0534(18) Uani 1 1 d . . . . .
C104 C 0.1481(3) 0.1202(4) 0.4942(5) 0.067(2) Uani 1 1 d . . . . .
C105 C 0.1282(3) 0.1650(4) 0.4457(4) 0.067(2) Uani 1 1 d . . . . .
C106 C 0.0833(3) 0.1952(3) 0.4468(4) 0.0524(18) Uani 1 1 d . . . . .
C111 C -0.0271(2) 0.2574(3) 0.4258(3) 0.0350(15) Uani 1 1 d . . . . .
C112 C -0.0437(2) 0.2294(3) 0.3576(3) 0.0397(16) Uani 1 1 d . . . . .
C113 C -0.0711(3) 0.2558(3) 0.2916(3) 0.0426(16) Uani 1 1 d . . . . .
C114 C -0.0850(2) 0.3147(3) 0.2912(3) 0.0422(16) Uani 1 1 d . . . . .
C115 C -0.0722(3) 0.3442(3) 0.3563(4) 0.0421(16) Uani 1 1 d . . . . .
C116 C -0.0437(2) 0.3161(3) 0.4206(3) 0.0395(16) Uani 1 1 d . . . . .
C121 C -0.0422(2) 0.1744(3) 0.5080(3) 0.0340(14) Uani 1 1 d . . . . .
C122 C -0.0848(2) 0.1980(3) 0.5245(3) 0.0363(15) Uani 1 1 d . . . . .
C123 C -0.1258(3) 0.1659(3) 0.5318(3) 0.0438(16) Uani 1 1 d . . . . .
C124 C -0.1277(3) 0.1057(3) 0.5213(3) 0.0477(17) Uani 1 1 d . . . . .
C125 C -0.0884(3) 0.0791(3) 0.5023(3) 0.0441(16) Uani 1 1 d . . . . .
C126 C -0.0474(2) 0.1132(3) 0.4958(3) 0.0393(15) Uani 1 1 d . . . . .
C91B C 0.0321(2) 0.2610(2) 0.5741(3) 0.0322(14) Uani 1 1 d . . . . .
C92B C 0.0274(2) 0.2556(3) 0.6418(3) 0.0393(15) Uani 1 1 d . . . . .
C93B C 0.0530(3) 0.2917(3) 0.7012(3) 0.0416(16) Uani 1 1 d . . . . .
C94B C 0.0866(3) 0.3343(3) 0.6951(3) 0.0431(16) Uani 1 1 d . . . . .
C95B C 0.0952(3) 0.3414(3) 0.6306(4) 0.0437(16) Uani 1 1 d . . . . .
C96B C 0.0677(3) 0.3055(3) 0.5726(3) 0.0400(16) Uani 1 1 d . . . . .
B3 B 0.0048(3) 0.2189(3) 0.4999(4) 0.0358(17) Uani 1 1 d . . . . .
F12B F 0.76250(13) 0.29124(15) 0.57130(17) 0.0468(9) Uani 1 1 d . . . . .
F13B F 0.76218(14) 0.26455(17) 0.43822(18) 0.0587(10) Uani 1 1 d . . . . .
F14B F 0.67194(14) 0.27196(16) 0.31918(18) 0.0553(10) Uani 1 1 d . . . . .
F15B F 0.57974(14) 0.30975(15) 0.33617(17) 0.0506(9) Uani 1 1 d . . . . .
F16B F 0.57827(13) 0.33420(14) 0.46909(16) 0.0420(8) Uani 1 1 d . . . . .
F22B F 0.60467(12) 0.21469(13) 0.53797(16) 0.0397(8) Uani 1 1 d . . . . .
F23B F 0.53125(13) 0.16105(14) 0.57751(17) 0.0464(9) Uani 1 1 d . . . . .
F24B F 0.50226(13) 0.20314(14) 0.68838(17) 0.0450(8) Uani 1 1 d . . . . .
F25B F 0.54936(13) 0.30521(14) 0.75935(17) 0.0445(8) Uani 1 1 d . . . . .
F26B F 0.62411(12) 0.36013(13) 0.72154(16) 0.0388(8) Uani 1 1 d . . . . .
F32B F 0.72898(12) 0.41177(14) 0.73588(16) 0.0430(8) Uani 1 1 d . . . . .
F33B F 0.80641(13) 0.37629(16) 0.85386(17) 0.0511(9) Uani 1 1 d . . . . .
F34B F 0.83888(13) 0.25985(17) 0.87055(18) 0.0549(9) Uani 1 1 d . . . . .
F35B F 0.79009(14) 0.18008(16) 0.76258(18) 0.0552(9) Uani 1 1 d . . . . .
F36B F 0.71233(13) 0.21496(14) 0.64134(17) 0.0455(9) Uani 1 1 d . . . . .
F42B F 0.55860(13) 0.40121(14) 0.58314(17) 0.0431(8) Uani 1 1 d . . . . .
F43B F 0.54536(15) 0.51575(15) 0.55644(19) 0.0555(10) Uani 1 1 d . . . . .
F44B F 0.62610(16) 0.58535(15) 0.5484(2) 0.0695(11) Uani 1 1 d . . . . .
F45B F 0.72328(15) 0.53495(16) 0.5696(2) 0.0634(11) Uani 1 1 d . . . . .
F46B F 0.73835(14) 0.41878(15) 0.59671(17) 0.0479(9) Uani 1 1 d . . . . .
C11B C 0.6695(2) 0.3107(2) 0.5283(3) 0.0358(15) Uani 1 1 d . . . . .
C12B C 0.7147(2) 0.2941(3) 0.5151(3) 0.0374(15) Uani 1 1 d . . . . .
C13B C 0.7164(3) 0.2800(3) 0.4464(3) 0.0395(15) Uani 1 1 d . . . . .
C14B C 0.6709(3) 0.2848(3) 0.3869(3) 0.0434(16) Uani 1 1 d . . . . .
C15B C 0.6246(3) 0.3031(3) 0.3947(3) 0.0390(15) Uani 1 1 d . . . . .
C16B C 0.6252(2) 0.3153(2) 0.4646(3) 0.0368(15) Uani 1 1 d . . . . .
C21B C 0.6162(2) 0.2935(2) 0.6250(3) 0.0315(14) Uani 1 1 d . . . . .
C22B C 0.5917(2) 0.2409(2) 0.5926(3) 0.0340(15) Uani 1 1 d . . . . .
C23B C 0.5540(2) 0.2117(2) 0.6131(3) 0.0353(15) Uani 1 1 d . . . . .
C24B C 0.5388(2) 0.2328(2) 0.6685(3) 0.0336(14) Uani 1 1 d . . . . .
C25B C 0.5627(2) 0.2833(3) 0.7036(3) 0.0353(15) Uani 1 1 d . . . . .
C26B C 0.6009(2) 0.3108(2) 0.6823(3) 0.0316(14) Uani 1 1 d . . . . .
C31B C 0.7164(2) 0.3160(3) 0.6795(3) 0.0373(15) Uani 1 1 d . . . . .
C32B C 0.7426(2) 0.3528(3) 0.7375(3) 0.0378(15) Uani 1 1 d . . . . .
C33B C 0.7834(2) 0.3357(3) 0.8009(3) 0.0418(16) Uani 1 1 d . . . . .
C34B C 0.7994(2) 0.2776(3) 0.8090(3) 0.0422(16) Uani 1 1 d . . . . .
C35B C 0.7751(3) 0.2376(3) 0.7543(4) 0.0435(16) Uani 1 1 d . . . . .
C36B C 0.7348(2) 0.2574(3) 0.6924(3) 0.0384(15) Uani 1 1 d . . . . .
C41B C 0.6503(2) 0.4031(3) 0.5943(3) 0.0366(15) Uani 1 1 d . . . . .
C42B C 0.6021(3) 0.4316(3) 0.5818(3) 0.0397(16) Uani 1 1 d . . . . .
C43B C 0.5931(3) 0.4918(3) 0.5669(3) 0.0441(16) Uani 1 1 d . . . . .
C44B C 0.6343(3) 0.5265(3) 0.5629(3) 0.0504(18) Uani 1 1 d . . . . .
C45B C 0.6822(3) 0.5013(3) 0.5729(3) 0.0473(17) Uani 1 1 d . . . . .
C46B C 0.6890(3) 0.4406(3) 0.5876(3) 0.0420(16) Uani 1 1 d . . . . .
B1 B 0.6633(3) 0.3307(3) 0.6059(4) 0.0368(17) Uani 1 1 d . . . . .
F52B F 0.43201(14) 0.29545(16) 0.62808(18) 0.0510(9) Uani 1 1 d . . . . .
F53B F 0.43398(16) 0.26704(16) 0.49782(19) 0.0610(10) Uani 1 1 d . . . . .
F54B F 0.34331(16) 0.26845(17) 0.37762(19) 0.0690(11) Uani 1 1 d . . . . .
F55B F 0.24914(16) 0.29984(17) 0.39336(19) 0.0656(11) Uani 1 1 d . . . . .
F56B F 0.24564(14) 0.32611(15) 0.52396(17) 0.0497(9) Uani 1 1 d . . . . .
F62B F 0.26698(14) 0.22110(14) 0.60519(18) 0.0533(9) Uani 1 1 d . . . . .
F63B F 0.19779(15) 0.17571(17) 0.6598(2) 0.0696(11) Uani 1 1 d . . . . .
F64B F 0.17275(14) 0.23239(17) 0.7659(2) 0.0659(11) Uani 1 1 d . . . . .
F65B F 0.22699(15) 0.33452(17) 0.8262(2) 0.0619(10) Uani 1 1 d . . . . .
F66B F 0.29793(13) 0.38011(14) 0.77477(17) 0.0449(9) Uani 1 1 d . . . . .
F72B F 0.40217(13) 0.41685(14) 0.78776(17) 0.0473(9) Uani 1 1 d . . . . .
F73B F 0.47742(15) 0.37945(15) 0.90797(19) 0.0603(10) Uani 1 1 d . . . . .
F74B F 0.50838(14) 0.26387(15) 0.92484(18) 0.0530(9) Uani 1 1 d . . . . .
F75B F 0.45639(13) 0.18336(14) 0.81886(17) 0.0485(9) Uani 1 1 d . . . . .
F76B F 0.37796(13) 0.21837(13) 0.69939(17) 0.0442(8) Uani 1 1 d . . . . .
F82B F 0.23064(13) 0.40844(14) 0.62502(18) 0.0468(9) Uani 1 1 d . . . . .
F83B F 0.21862(16) 0.52035(15) 0.58334(19) 0.0598(10) Uani 1 1 d . . . . .
F84B F 0.30161(17) 0.58419(15) 0.5738(2) 0.0688(11) Uani 1 1 d . . . . .
F85B F 0.39989(16) 0.53243(17) 0.6086(2) 0.0691(11) Uani 1 1 d . . . . .
F86B F 0.41332(14) 0.41851(15) 0.65035(19) 0.0541(9) Uani 1 1 d . . . . .
C51B C 0.3383(3) 0.3101(2) 0.5847(3) 0.0387(15) Uani 1 1 d . . . . .
C52B C 0.3848(3) 0.2960(3) 0.5724(4) 0.0427(16) Uani 1 1 d . . . . .
C53B C 0.3871(3) 0.2811(3) 0.5042(4) 0.0462(17) Uani 1 1 d . . . . .
C54B C 0.3413(3) 0.2816(3) 0.4449(4) 0.0526(19) Uani 1 1 d . . . . .
C55B C 0.2943(3) 0.2970(3) 0.4523(3) 0.0478(17) Uani 1 1 d . . . . .
C56B C 0.2939(3) 0.3104(3) 0.5215(4) 0.0428(16) Uani 1 1 d . . . . .
C61B C 0.2855(2) 0.3052(2) 0.6857(3) 0.0331(14) Uani 1 1 d . . . . .
C62B C 0.2581(3) 0.2525(3) 0.6597(3) 0.0448(16) Uani 1 1 d . . . . .
C63B C 0.2216(3) 0.2279(3) 0.6862(4) 0.0470(17) Uani 1 1 d . . . . .
C64B C 0.2096(2) 0.2556(3) 0.7407(4) 0.0511(18) Uani 1 1 d . . . . .
C65B C 0.2362(3) 0.3072(3) 0.7709(4) 0.0454(16) Uani 1 1 d . . . . .
C66B C 0.2727(2) 0.3293(3) 0.7425(3) 0.0375(15) Uani 1 1 d . . . . .
C71B C 0.3864(2) 0.3200(2) 0.7346(3) 0.0339(15) Uani 1 1 d . . . . .
C72B C 0.4138(2) 0.3579(2) 0.7912(3) 0.0382(15) Uani 1 1 d . . . . .
C73B C 0.4539(2) 0.3397(3) 0.8543(3) 0.0410(16) Uani 1 1 d . . . . .
C74B C 0.4691(2) 0.2814(3) 0.8647(3) 0.0391(15) Uani 1 1 d . . . . .
C75B C 0.4429(2) 0.2414(3) 0.8110(3) 0.0381(15) Uani 1 1 d . . . . .
C76B C 0.4030(2) 0.2615(3) 0.7493(3) 0.0366(15) Uani 1 1 d . . . . .
C81B C 0.3234(2) 0.4070(3) 0.6433(3) 0.0359(15) Uani 1 1 d . . . . .
C82B C 0.2751(3) 0.4366(3) 0.6233(3) 0.0388(15) Uani 1 1 d . . . . .
C83B C 0.2675(3) 0.4951(3) 0.6006(3) 0.0450(17) Uani 1 1 d . . . . .
C84B C 0.3092(3) 0.5270(3) 0.5957(3) 0.0502(18) Uani 1 1 d . . . . .
C85B C 0.3581(3) 0.5011(3) 0.6138(3) 0.0481(17) Uani 1 1 d . . . . .
C86B C 0.3635(3) 0.4419(3) 0.6357(3) 0.0440(16) Uani 1 1 d . . . . .
B2 B 0.3335(3) 0.3356(3) 0.6623(4) 0.0364(17) Uani 1 1 d . . . . .
O1S O 0.7155(2) 0.4717(2) 1.1736(3) 0.0778(15) Uani 1 1 d . . . . .
C1S C 0.6616(4) 0.4069(4) 1.2188(6) 0.113(3) Uani 1 1 d . . . . .
H1SA H 0.6319 0.4073 1.2374 0.170 Uiso 1 1 calc R . . . .
H1SB H 0.6519 0.3822 1.1744 0.170 Uiso 1 1 calc R . . . .
H1SC H 0.6934 0.3902 1.2562 0.170 Uiso 1 1 calc R . . . .
C2S C 0.6723(4) 0.4654(4) 1.2019(5) 0.107(3) Uani 1 1 d . . . . .
H2SA H 0.6808 0.4900 1.2469 0.129 Uiso 1 1 calc R . . . .
H2SB H 0.6394 0.4820 1.1653 0.129 Uiso 1 1 calc R . . . .
C3S C 0.7657(4) 0.4799(4) 1.2250(5) 0.086(3) Uani 1 1 d . . . . .
H3SA H 0.7766 0.4440 1.2562 0.103 Uiso 1 1 calc R . . . .
H3SB H 0.7653 0.5143 1.2568 0.103 Uiso 1 1 calc R . . . .
C4S C 0.8037(4) 0.4912(6) 1.1871(6) 0.137(5) Uani 1 1 d . . . . .
H4SA H 0.8396 0.4971 1.2235 0.205 Uiso 1 1 calc R . . . .
H4SB H 0.8042 0.4569 1.1560 0.205 Uiso 1 1 calc R . . . .
H4SC H 0.7929 0.5270 1.1567 0.205 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Ni Ni 0.3378 1.1683
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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 N1 169.6(2) . . ?
O1 Ni1 N2 101.75(18) . . ?
O1 Ni1 N3 97.98(19) . . ?
O1 Ni1 N4 87.7(2) . . ?
N1 Ni1 N2 86.11(19) . . ?
N1 Ni1 N3 84.92(19) . . ?
N1 Ni1 N4 82.8(2) . . ?
N2 Ni1 N3 113.16(19) . . ?
N2 Ni1 N4 114.78(19) . . ?
N3 Ni1 N4 129.30(18) . . ?
C1 O1 Ni1 136.6(4) . . ?
C4 N1 Ni1 106.3(4) . . ?
C8 N1 Ni1 107.8(4) . . ?
C8 N1 C4 111.2(5) . . ?
C12 N1 Ni1 108.7(4) . . ?
C12 N1 C4 111.6(5) . . ?
C12 N1 C8 111.1(5) . . ?
C5 N2 Ni1 105.4(3) . . ?
C5 N2 C7 108.2(5) . . ?
C6 N2 Ni1 107.7(4) . . ?
C6 N2 C5 110.6(5) . . ?
C6 N2 C7 107.5(5) . . ?
C7 N2 Ni1 117.3(4) . . ?
C9 N3 Ni1 103.0(3) . . ?
C10 N3 Ni1 117.1(4) . . ?
C10 N3 C9 109.8(5) . . ?
C10 N3 C11 107.5(5) . . ?
C11 N3 Ni1 110.4(4) . . ?
C11 N3 C9 108.9(5) . . ?
C13 N4 Ni1 106.7(4) . . ?
C13 N4 C14 111.3(5) . . ?
C13 N4 C15 109.8(5) . . ?
C14 N4 Ni1 102.2(4) . . ?
C15 N4 Ni1 120.5(4) . . ?
C15 N4 C14 106.1(5) . . ?
O1 C1 C2 122.9(6) . . ?
O1 C1 C3 117.9(6) . . ?
C2 C1 C3 119.1(6) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(6) 3_667 . ?
C3 C2 H2 119.6 3_667 . ?
C1 C3 H3 119.9 . . ?
C2 C3 C1 120.2(6) 3_667 . ?
C2 C3 H3 119.9 3_667 . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C5 109.9(5) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 111.0(5) . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 N1 110.2(5) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C8 110.6(5) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
N1 C12 C13 109.6(5) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N4 C13 C12 111.0(5) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Ni2 N5 175.5(2) . . ?
O2 Ni2 N6 98.6(2) . . ?
O2 Ni2 N7 91.80(19) . . ?
O2 Ni2 N8 95.3(2) . . ?
N5 Ni2 N6 85.2(2) . . ?
N5 Ni2 N7 84.0(2) . . ?
N5 Ni2 N8 85.0(2) . . ?
N7 Ni2 N6 122.4(2) . . ?
N8 Ni2 N6 119.3(2) . . ?
N8 Ni2 N7 115.9(2) . . ?
C16 O2 Ni2 140.4(4) . . ?
C19 N5 Ni2 103.0(4) . . ?
C23 N5 Ni2 109.6(4) . . ?
C23 N5 C19 109.6(5) . . ?
C23 N5 C27A 90.3(11) . . ?
C27 N5 Ni2 109.7(4) . . ?
C27 N5 C19 103.7(6) . . ?
C27 N5 C23 119.7(6) . . ?
C27A N5 Ni2 102.2(10) . . ?
C27A N5 C19 140.0(14) . . ?
C20 N6 Ni2 107.7(5) . . ?
C20 N6 C21 109.9(5) . . ?
C20 N6 C22 109.5(6) . . ?
C21 N6 Ni2 108.4(4) . . ?
C21 N6 C22 102.7(6) . . ?
C22 N6 Ni2 118.4(4) . . ?
C24 N7 Ni2 105.8(5) . . ?
C24 N7 C25 111.7(7) . . ?
C24 N7 C26 113.4(7) . . ?
C25 N7 Ni2 105.7(4) . . ?
C26 N7 Ni2 114.8(5) . . ?
C26 N7 C25 105.3(6) . . ?
C24A N7 Ni2 109.4(10) . . ?
C24A N7 C26A 100.8(14) . . ?
C25A N7 Ni2 122.3(10) . . ?
C25A N7 C24A 111.0(14) . . ?
C25A N7 C26A 104.3(14) . . ?
C26A N7 Ni2 106.7(8) . . ?
C28 N8 Ni2 102.2(5) . . ?
C28 N8 C29 106.5(8) . . ?
C29 N8 Ni2 103.9(5) . . ?
C30 N8 Ni2 119.9(6) . . ?
C30 N8 C28 114.8(8) . . ?
C30 N8 C29 108.4(7) . . ?
C28A N8 Ni2 118.6(10) . . ?
C28A N8 C29A 114.7(15) . . ?
C28A N8 C30A 98(2) . . ?
C29A N8 Ni2 121.6(12) . . ?
C29A N8 C30A 91.6(17) . . ?
C30A N8 Ni2 102.5(12) . . ?
O2 C16 C17 121.5(6) . . ?
O2 C16 C18 121.4(6) . . ?
C18 C16 C17 117.1(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(6) 3_566 . ?
C18 C17 H17 119.5 3_566 . ?
C16 C18 H18 119.1 . . ?
C17 C18 C16 121.8(6) 3_566 . ?
C17 C18 H18 119.1 3_566 . ?
N5 C19 H19A 108.8 . . ?
N5 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 N5 113.9(6) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N6 C20 H20A 108.9 . . ?
N6 C20 H20B 108.9 . . ?
C19 C20 N6 113.2(7) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 106.9 . . ?
N5 C23 H23D 106.9 . . ?
N5 C23 C24 110.6(6) . . ?
H23A C23 H23B 108.1 . . ?
H23C C23 H23D 106.7 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24A C23 N5 121.7(10) . . ?
C24A C23 H23C 106.9 . . ?
C24A C23 H23D 106.9 . . ?
N7 C24 C23 113.9(7) . . ?
N7 C24 H24A 108.8 . . ?
N7 C24 H24B 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 111.3 . . ?
N5 C27 H27B 111.3 . . ?
N5 C27 C28 102.3(7) . . ?
H27A C27 H27B 109.2 . . ?
C28 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
N8 C28 C27 113.8(9) . . ?
N8 C28 H28A 108.8 . . ?
N8 C28 H28B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C24A H24C 109.7 . . ?
N7 C24A H24D 109.7 . . ?
C23 C24A N7 109.8(16) . . ?
C23 C24A H24C 109.7 . . ?
C23 C24A H24D 109.7 . . ?
H24C C24A H24D 108.2 . . ?
N7 C25A H25D 109.5 . . ?
N7 C25A H25E 109.5 . . ?
N7 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N7 C26A H26D 109.5 . . ?
N7 C26A H26E 109.5 . . ?
N7 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N5 C27A H27C 106.6 . . ?
N5 C27A H27D 106.6 . . ?
H27C C27A H27D 106.5 . . ?
C28A C27A N5 123(2) . . ?
C28A C27A H27C 106.6 . . ?
C28A C27A H27D 106.6 . . ?
N8 C28A C27A 101.4(17) . . ?
N8 C28A H28C 111.5 . . ?
N8 C28A H28D 111.5 . . ?
C27A C28A H28C 111.5 . . ?
C27A C28A H28D 111.5 . . ?
H28C C28A H28D 109.3 . . ?
N8 C29A H29D 109.5 . . ?
N8 C29A H29E 109.5 . . ?
N8 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N8 C30A H30D 109.5 . . ?
N8 C30A H30E 109.5 . . ?
N8 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C102 C101 B3 121.1(5) . . ?
C106 C101 C102 112.4(6) . . ?
C106 C101 B3 126.4(6) . . ?
F102 C102 C101 119.3(5) . . ?
F102 C102 C103 115.6(6) . . ?
C103 C102 C101 125.1(6) . . ?
F103 C103 C102 121.3(7) . . ?
C104 C103 F103 120.1(7) . . ?
C104 C103 C102 118.6(7) . . ?
C103 C104 F104 120.2(8) . . ?
C103 C104 C105 120.3(7) . . ?
C105 C104 F104 119.4(8) . . ?
F105 C105 C104 121.7(8) . . ?
F105 C105 C106 119.4(8) . . ?
C104 C105 C106 118.9(7) . . ?
F106 C106 C101 120.0(6) . . ?
F106 C106 C105 115.5(6) . . ?
C101 C106 C105 124.5(7) . . ?
C112 C111 B3 119.6(5) . . ?
C116 C111 C112 111.9(5) . . ?
C116 C111 B3 128.3(5) . . ?
F112 C112 C111 119.0(5) . . ?
F112 C112 C113 115.2(5) . . ?
C113 C112 C111 125.8(6) . . ?
F113 C113 C112 121.7(5) . . ?
F113 C113 C114 119.8(5) . . ?
C114 C113 C112 118.5(6) . . ?
F114 C114 C113 120.3(6) . . ?
F114 C114 C115 120.8(6) . . ?
C115 C114 C113 118.9(6) . . ?
F115 C115 C114 119.1(6) . . ?
F115 C115 C116 120.6(5) . . ?
C114 C115 C116 120.3(6) . . ?
F116 C116 C111 120.3(5) . . ?
F116 C116 C115 115.1(5) . . ?
C115 C116 C111 124.5(5) . . ?
C122 C121 C126 112.0(5) . . ?
C122 C121 B3 120.1(5) . . ?
C126 C121 B3 127.7(5) . . ?
F122 C122 C121 118.3(5) . . ?
F122 C122 C123 116.5(5) . . ?
C123 C122 C121 125.2(6) . . ?
F123 C123 C122 121.2(6) . . ?
F123 C123 C124 118.8(6) . . ?
C122 C123 C124 120.0(6) . . ?
F124 C124 C123 122.0(6) . . ?
F124 C124 C125 119.3(6) . . ?
C123 C124 C125 118.7(6) . . ?
F125 C125 C124 121.1(6) . . ?
F125 C125 C126 119.2(6) . . ?
C124 C125 C126 119.6(6) . . ?
F126 C126 C121 120.5(5) . . ?
F126 C126 C125 115.0(5) . . ?
C125 C126 C121 124.5(6) . . ?
C92B C91B C96B 112.2(5) . . ?
C92B C91B B3 128.6(5) . . ?
C96B C91B B3 119.0(5) . . ?
F92B C92B C91B 120.9(5) . . ?
F92B C92B C93B 114.5(5) . . ?
C91B C92B C93B 124.6(6) . . ?
F93B C93B C92B 120.0(6) . . ?
C94B C93B F93B 120.4(6) . . ?
C94B C93B C92B 119.6(5) . . ?
F94B C94B C95B 119.5(6) . . ?
C93B C94B F94B 120.7(6) . . ?
C93B C94B C95B 119.8(6) . . ?
F95B C95B C94B 120.0(6) . . ?
F95B C95B C96B 121.5(6) . . ?
C94B C95B C96B 118.5(6) . . ?
F96B C96B C91B 119.3(5) . . ?
F96B C96B C95B 115.3(5) . . ?
C95B C96B C91B 125.3(5) . . ?
C101 B3 C111 113.3(5) . . ?
C101 B3 C121 113.9(5) . . ?
C101 B3 C91B 101.5(5) . . ?
C111 B3 C121 102.9(5) . . ?
C111 B3 C91B 113.5(5) . . ?
C121 B3 C91B 112.1(5) . . ?
C12B C11B C16B 112.6(5) . . ?
C12B C11B B1 128.8(5) . . ?
C16B C11B B1 118.3(5) . . ?
F12B C12B C11B 120.1(5) . . ?
F12B C12B C13B 115.2(5) . . ?
C11B C12B C13B 124.6(6) . . ?
F13B C13B C12B 120.8(6) . . ?
F13B C13B C14B 120.3(5) . . ?
C14B C13B C12B 118.8(6) . . ?
C13B C14B F14B 119.5(6) . . ?
C15B C14B F14B 119.9(6) . . ?
C15B C14B C13B 120.5(6) . . ?
F15B C15B C14B 121.1(5) . . ?
F15B C15B C16B 120.8(6) . . ?
C14B C15B C16B 118.1(6) . . ?
F16B C16B C11B 119.0(5) . . ?
F16B C16B C15B 115.6(6) . . ?
C15B C16B C11B 125.3(6) . . ?
C22B C21B B1 126.9(5) . . ?
C26B C21B C22B 112.5(5) . . ?
C26B C21B B1 120.4(5) . . ?
F22B C22B C21B 120.9(5) . . ?
F22B C22B C23B 115.7(5) . . ?
C23B C22B C21B 123.5(5) . . ?
F23B C23B C22B 119.6(5) . . ?
F23B C23B C24B 119.4(5) . . ?
C24B C23B C22B 121.0(5) . . ?
F24B C24B C23B 120.1(5) . . ?
F24B C24B C25B 121.7(5) . . ?
C25B C24B C23B 118.1(5) . . ?
F25B C25B C24B 120.0(5) . . ?
F25B C25B C26B 120.7(5) . . ?
C24B C25B C26B 119.3(5) . . ?
F26B C26B C21B 118.6(5) . . ?
F26B C26B C25B 115.9(5) . . ?
C21B C26B C25B 125.5(5) . . ?
C32B C31B C36B 111.9(5) . . ?
C32B C31B B1 128.7(5) . . ?
C36B C31B B1 118.9(5) . . ?
F32B C32B C31B 120.4(5) . . ?
F32B C32B C33B 114.2(5) . . ?
C31B C32B C33B 125.5(6) . . ?
F33B C33B C32B 119.9(6) . . ?
F33B C33B C34B 121.0(6) . . ?
C34B C33B C32B 119.1(6) . . ?
F34B C34B C33B 120.0(6) . . ?
F34B C34B C35B 120.6(6) . . ?
C33B C34B C35B 119.3(6) . . ?
F35B C35B C34B 119.6(6) . . ?
F35B C35B C36B 121.5(6) . . ?
C34B C35B C36B 118.9(6) . . ?
F36B C36B C31B 119.5(5) . . ?
F36B C36B C35B 115.3(5) . . ?
C35B C36B C31B 125.3(6) . . ?
C42B C41B B1 127.9(5) . . ?
C46B C41B C42B 112.7(6) . . ?
C46B C41B B1 119.0(6) . . ?
F42B C42B C41B 121.1(5) . . ?
F42B C42B C43B 114.1(6) . . ?
C41B C42B C43B 124.8(6) . . ?
F43B C43B C42B 120.7(6) . . ?
F43B C43B C44B 120.5(6) . . ?
C44B C43B C42B 118.8(6) . . ?
F44B C44B C43B 119.5(7) . . ?
C45B C44B F44B 121.0(6) . . ?
C45B C44B C43B 119.5(6) . . ?
F45B C45B C46B 120.4(6) . . ?
C44B C45B F45B 120.3(6) . . ?
C44B C45B C46B 119.4(6) . . ?
F46B C46B C41B 119.6(6) . . ?
F46B C46B C45B 115.6(6) . . ?
C41B C46B C45B 124.8(6) . . ?
C11B B1 C21B 113.5(5) . . ?
C11B B1 C31B 114.2(5) . . ?
C11B B1 C41B 103.1(5) . . ?
C21B B1 C31B 101.2(4) . . ?
C21B B1 C41B 112.6(5) . . ?
C41B B1 C31B 112.7(5) . . ?
C52B C51B B2 126.6(6) . . ?
C56B C51B C52B 113.1(6) . . ?
C56B C51B B2 119.5(5) . . ?
F52B C52B C51B 120.6(5) . . ?
F52B C52B C53B 115.2(6) . . ?
C51B C52B C53B 124.3(6) . . ?
F53B C53B C52B 120.0(6) . . ?
F53B C53B C54B 121.2(6) . . ?
C54B C53B C52B 118.8(6) . . ?
C53B C54B F54B 119.3(7) . . ?
C55B C54B F54B 120.3(7) . . ?
C55B C54B C53B 120.3(6) . . ?
F55B C55B C54B 120.7(6) . . ?
F55B C55B C56B 120.7(6) . . ?
C54B C55B C56B 118.7(6) . . ?
F56B C56B C51B 120.3(5) . . ?
F56B C56B C55B 114.9(6) . . ?
C51B C56B C55B 124.8(6) . . ?
C62B C61B B2 127.8(5) . . ?
C66B C61B C62B 112.3(5) . . ?
C66B C61B B2 119.6(5) . . ?
F62B C62B C61B 120.8(6) . . ?
F62B C62B C63B 115.1(6) . . ?
C63B C62B C61B 124.1(6) . . ?
F63B C63B C62B 120.8(6) . . ?
F63B C63B C64B 119.0(6) . . ?
C64B C63B C62B 120.2(6) . . ?
F64B C64B C63B 120.6(7) . . ?
F64B C64B C65B 120.1(7) . . ?
C63B C64B C65B 119.3(6) . . ?
F65B C65B C64B 121.2(6) . . ?
F65B C65B C66B 121.1(6) . . ?
C66B C65B C64B 117.7(6) . . ?
F66B C66B C61B 118.5(5) . . ?
F66B C66B C65B 115.1(5) . . ?
C65B C66B C61B 126.4(6) . . ?
C72B C71B B2 127.4(5) . . ?
C76B C71B C72B 112.1(5) . . ?
C76B C71B B2 119.8(5) . . ?
F72B C72B C71B 120.9(5) . . ?
F72B C72B C73B 115.3(5) . . ?
C73B C72B C71B 123.9(5) . . ?
F73B C73B C72B 120.0(6) . . ?
F73B C73B C74B 118.9(5) . . ?
C74B C73B C72B 121.1(6) . . ?
F74B C74B C73B 121.2(6) . . ?
F74B C74B C75B 120.9(5) . . ?
C73B C74B C75B 117.9(6) . . ?
F75B C75B C74B 120.1(5) . . ?
F75B C75B C76B 120.8(5) . . ?
C74B C75B C76B 119.0(6) . . ?
F76B C76B C71B 118.7(5) . . ?
F76B C76B C75B 115.2(5) . . ?
C75B C76B C71B 126.1(5) . . ?
C82B C81B B2 126.5(5) . . ?
C86B C81B C82B 112.5(5) . . ?
C86B C81B B2 120.4(6) . . ?
F82B C82B C81B 120.7(5) . . ?
F82B C82B C83B 114.7(6) . . ?
C83B C82B C81B 124.6(6) . . ?
F83B C83B C82B 120.1(6) . . ?
F83B C83B C84B 120.5(6) . . ?
C84B C83B C82B 119.4(6) . . ?
F84B C84B C83B 119.3(7) . . ?
F84B C84B C85B 120.9(7) . . ?
C83B C84B C85B 119.8(6) . . ?
F85B C85B C84B 120.2(6) . . ?
F85B C85B C86B 121.4(6) . . ?
C84B C85B C86B 118.4(6) . . ?
F86B C86B C81B 119.8(5) . . ?
F86B C86B C85B 114.9(6) . . ?
C81B C86B C85B 125.3(6) . . ?
C61B B2 C51B 115.0(5) . . ?
C71B B2 C51B 112.8(5) . . ?
C71B B2 C61B 101.1(4) . . ?
C81B B2 C51B 101.0(5) . . ?
C81B B2 C61B 112.5(5) . . ?
C81B B2 C71B 115.1(5) . . ?
C3S O1S C2S 116.1(7) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S H2SA 108.4 . . ?
O1S C2S H2SB 108.4 . . ?
C1S C2S O1S 115.7(8) . . ?
C1S C2S H2SA 108.4 . . ?
C1S C2S H2SB 108.4 . . ?
H2SA C2S H2SB 107.4 . . ?
O1S C3S H3SA 109.9 . . ?
O1S C3S H3SB 109.9 . . ?
O1S C3S C4S 109.1(7) . . ?
H3SA C3S H3SB 108.3 . . ?
C4S C3S H3SA 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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 O1 1.928(4) . ?
Ni1 N1 2.070(5) . ?
Ni1 N2 2.078(5) . ?
Ni1 N3 2.135(5) . ?
Ni1 N4 2.161(5) . ?
O1 C1 1.296(7) . ?
N1 C4 1.493(8) . ?
N1 C8 1.492(8) . ?
N1 C12 1.473(8) . ?
N2 C5 1.476(7) . ?
N2 C6 1.466(8) . ?
N2 C7 1.485(8) . ?
N3 C9 1.488(7) . ?
N3 C10 1.473(8) . ?
N3 C11 1.480(8) . ?
N4 C13 1.462(8) . ?
N4 C14 1.489(8) . ?
N4 C15 1.480(8) . ?
C1 C2 1.387(9) . ?
C1 C3 1.419(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(9) 3_667 ?
C3 C2 1.375(9) 3_667 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.508(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.491(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.502(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Ni2 O2 1.954(4) . ?
Ni2 N5 2.063(5) . ?
Ni2 N6 2.122(5) . ?
Ni2 N7 2.122(5) . ?
Ni2 N8 2.084(5) . ?
O2 C16 1.288(7) . ?
N5 C19 1.600(10) . ?
N5 C23 1.474(8) . ?
N5 C27 1.440(9) . ?
N5 C27A 1.558(18) . ?
N6 C20 1.425(9) . ?
N6 C21 1.463(8) . ?
N6 C22 1.514(9) . ?
N7 C24 1.414(10) . ?
N7 C25 1.532(10) . ?
N7 C26 1.461(10) . ?
N7 C24A 1.56(2) . ?
N7 C25A 1.41(2) . ?
N7 C26A 1.60(2) . ?
N8 C28 1.511(10) . ?
N8 C29 1.551(9) . ?
N8 C30 1.423(10) . ?
N8 C28A 1.487(15) . ?
N8 C29A 1.496(14) . ?
N8 C30A 1.546(15) . ?
C16 C17 1.418(9) . ?
C16 C18 1.417(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.356(9) 3_566 ?
C18 C17 1.356(9) 3_566 ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.379(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.509(12) . ?
C23 C24A 1.44(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.54(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F102 C102 1.348(7) . ?
F103 C103 1.351(8) . ?
F104 C104 1.358(8) . ?
F105 C105 1.348(8) . ?
F106 C106 1.363(8) . ?
F112 C112 1.365(6) . ?
F113 C113 1.346(6) . ?
F114 C114 1.355(7) . ?
F115 C115 1.356(6) . ?
F116 C116 1.355(6) . ?
F122 C122 1.344(6) . ?
F123 C123 1.352(7) . ?
F124 C124 1.349(7) . ?
F125 C125 1.353(7) . ?
F126 C126 1.363(6) . ?
F92B C92B 1.356(7) . ?
F93B C93B 1.345(6) . ?
F94B C94B 1.355(7) . ?
F95B C95B 1.341(7) . ?
F96B C96B 1.349(6) . ?
C101 C102 1.383(8) . ?
C101 C106 1.377(9) . ?
C101 B3 1.637(9) . ?
C102 C103 1.375(9) . ?
C103 C104 1.351(10) . ?
C104 C105 1.353(11) . ?
C105 C106 1.383(10) . ?
C111 C112 1.392(8) . ?
C111 C116 1.379(8) . ?
C111 B3 1.641(9) . ?
C112 C113 1.371(8) . ?
C113 C114 1.370(8) . ?
C114 C115 1.363(8) . ?
C115 C116 1.371(8) . ?
C121 C122 1.389(8) . ?
C121 C126 1.391(8) . ?
C121 B3 1.654(9) . ?
C122 C123 1.359(8) . ?
C123 C124 1.362(9) . ?
C124 C125 1.366(9) . ?
C125 C126 1.377(8) . ?
C91B C92B 1.372(8) . ?
C91B C96B 1.384(8) . ?
C91B B3 1.665(9) . ?
C92B C93B 1.379(8) . ?
C93B C94B 1.344(8) . ?
C94B C95B 1.361(8) . ?
C95B C96B 1.372(8) . ?
F12B C12B 1.361(6) . ?
F13B C13B 1.332(7) . ?
F14B C14B 1.359(7) . ?
F15B C15B 1.342(7) . ?
F16B C16B 1.354(6) . ?
F22B C22B 1.361(6) . ?
F23B C23B 1.357(6) . ?
F24B C24B 1.344(6) . ?
F25B C25B 1.345(6) . ?
F26B C26B 1.363(6) . ?
F32B C32B 1.368(7) . ?
F33B C33B 1.351(7) . ?
F34B C34B 1.349(7) . ?
F35B C35B 1.343(7) . ?
F36B C36B 1.354(6) . ?
F42B C42B 1.354(6) . ?
F43B C43B 1.332(7) . ?
F44B C44B 1.351(7) . ?
F45B C45B 1.351(7) . ?
F46B C46B 1.357(7) . ?
C11B C12B 1.370(8) . ?
C11B C16B 1.387(8) . ?
C11B B1 1.637(9) . ?
C12B C13B 1.390(8) . ?
C13B C14B 1.358(8) . ?
C14B C15B 1.357(8) . ?
C15B C16B 1.382(8) . ?
C21B C22B 1.388(8) . ?
C21B C26B 1.371(8) . ?
C21B B1 1.655(9) . ?
C22B C23B 1.372(8) . ?
C23B C24B 1.361(8) . ?
C24B C25B 1.360(8) . ?
C25B C26B 1.375(8) . ?
C31B C32B 1.374(8) . ?
C31B C36B 1.395(8) . ?
C31B B1 1.660(9) . ?
C32B C33B 1.385(8) . ?
C33B C34B 1.362(9) . ?
C34B C35B 1.369(9) . ?
C35B C36B 1.377(8) . ?
C41B C42B 1.381(8) . ?
C41B C46B 1.373(8) . ?
C41B B1 1.658(9) . ?
C42B C43B 1.383(8) . ?
C43B C44B 1.370(9) . ?
C44B C45B 1.349(9) . ?
C45B C46B 1.388(9) . ?
F52B C52B 1.345(7) . ?
F53B C53B 1.338(7) . ?
F54B C54B 1.361(7) . ?
F55B C55B 1.345(7) . ?
F56B C56B 1.353(7) . ?
F62B C62B 1.360(7) . ?
F63B C63B 1.345(7) . ?
F64B C64B 1.347(7) . ?
F65B C65B 1.332(7) . ?
F66B C66B 1.360(6) . ?
F72B C72B 1.352(6) . ?
F73B C73B 1.349(7) . ?
F74B C74B 1.329(7) . ?
F75B C75B 1.344(6) . ?
F76B C76B 1.369(6) . ?
F82B C82B 1.355(7) . ?
F83B C83B 1.352(7) . ?
F84B C84B 1.344(7) . ?
F85B C85B 1.351(7) . ?
F86B C86B 1.364(7) . ?
C51B C52B 1.379(8) . ?
C51B C56B 1.378(8) . ?
C51B B2 1.660(9) . ?
C52B C53B 1.390(8) . ?
C53B C54B 1.356(9) . ?
C54B C55B 1.355(9) . ?
C55B C56B 1.384(9) . ?
C61B C62B 1.388(8) . ?
C61B C66B 1.376(8) . ?
C61B B2 1.649(9) . ?
C62B C63B 1.367(9) . ?
C63B C64B 1.360(9) . ?
C64B C65B 1.377(9) . ?
C65B C66B 1.370(8) . ?
C71B C72B 1.382(8) . ?
C71B C76B 1.381(8) . ?
C71B B2 1.645(9) . ?
C72B C73B 1.380(8) . ?
C73B C74B 1.361(8) . ?
C74B C75B 1.370(8) . ?
C75B C76B 1.373(8) . ?
C81B C82B 1.379(8) . ?
C81B C86B 1.374(8) . ?
C81B B2 1.642(9) . ?
C82B C83B 1.376(8) . ?
C83B C84B 1.354(9) . ?
C84B C85B 1.359(9) . ?
C85B C86B 1.385(9) . ?
O1S C2S 1.447(9) . ?
O1S C3S 1.376(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.406(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.470(12) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
