#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:06:22 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/81/7038138.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_7038138
loop_
_publ_author_name
'Zhou, Wen'
'Rath, Nigam P.'
'Mirica, Liviu M.'
_publ_section_title
;
 Oxidatively-induced aromatic cyanation mediated by Ni(iii).
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8693
_journal_page_last               8695
_journal_paper_doi               10.1039/c6dt00064a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C33 H50 N5 Ni, F6 Sb'
_chemical_formula_sum            'C33 H50 F6 N5 Ni Sb'
_chemical_formula_weight         811.24
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.048(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.184(3)
_cell_length_b                   15.0342(15)
_cell_length_c                   20.694(2)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.69
_cell_volume                     7380.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32533
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.232
_diffrn_reflns_theta_min         1.086
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00070(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1036P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4382
_reflns_number_total             6748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00064a2.cif
_cod_data_source_block           l16114
_cod_depositor_comments          'Adding full bibliography for 7038138.cif.'
_cod_original_cell_volume        7380.1(15)
_cod_database_code               7038138
_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_min   0.845
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2014/6
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
Sb1 Sb 0.7500 0.7500 0.5000 0.0292(5) Uani 1 2 d S U P . .
F1 F 0.7078(4) 0.7135(8) 0.5491(5) 0.061(3) Uani 1 1 d . U . . .
F2 F 0.6845(5) 0.7748(8) 0.4201(5) 0.072(3) Uani 1 1 d . U . . .
F3 F 0.7507(4) 0.8681(7) 0.5326(5) 0.057(3) Uani 1 1 d . U . . .
Sb2 Sb 0.5000 0.26625(10) 0.2500 0.0375(5) Uani 1 2 d S TU P . .
F4 F 0.4503(5) 0.1781(7) 0.2047(5) 0.067(3) Uani 1 1 d . U . . .
F5 F 0.4784(5) 0.2618(8) 0.3259(6) 0.071(3) Uani 1 1 d . U . . .
F6 F 0.5545(5) 0.3529(8) 0.2948(8) 0.101(5) Uani 1 1 d . U . . .
Ni1 Ni 0.64104(7) 0.25853(12) 0.63538(8) 0.0230(5) Uani 1 1 d . U . . .
N1 N 0.6586(5) 0.3593(8) 0.5896(6) 0.029(2) Uani 1 1 d . U . . .
N2 N 0.6638(5) 0.3772(8) 0.7296(6) 0.027(2) Uani 1 1 d . U . . .
N3 N 0.6714(6) 0.1876(9) 0.5445(6) 0.038(3) Uani 1 1 d . U . . .
N4 N 0.5170(5) 0.2781(10) 0.5493(6) 0.041(3) Uani 1 1 d . U . . .
N5 N 0.6207(5) 0.1022(8) 0.7097(6) 0.032(3) Uani 1 1 d . U . . .
C1 C 0.7212(6) 0.2477(9) 0.6897(7) 0.027(3) Uani 1 1 d . U . . .
C2 C 0.7553(6) 0.2160(11) 0.6598(7) 0.033(3) Uani 1 1 d . U . . .
C3 C 0.8132(7) 0.2065(11) 0.6991(8) 0.037(4) Uani 1 1 d . U . . .
H3 H 0.8369 0.1852 0.6780 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8355(7) 0.2307(11) 0.7736(8) 0.039(4) Uani 1 1 d . U . . .
H4 H 0.8742 0.2209 0.8036 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8017(6) 0.2671(10) 0.8012(7) 0.029(3) Uani 1 1 d . U . . .
H5 H 0.8176 0.2852 0.8498 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7452(6) 0.2784(10) 0.7608(7) 0.029(3) Uani 1 1 d . U . . .
C7 C 0.7073(6) 0.3246(9) 0.7870(7) 0.028(3) Uani 1 1 d . U . . .
H7A H 0.6888 0.2801 0.8052 0.034 Uiso 1 1 calc R U . . .
H7B H 0.7299 0.3646 0.8270 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6916(6) 0.4450(11) 0.7049(7) 0.033(3) Uani 1 1 d . U . . .
H8A H 0.7330 0.4378 0.7307 0.040 Uiso 1 1 calc R U . . .
H8B H 0.6818 0.5047 0.7165 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6745(7) 0.4393(10) 0.6244(7) 0.034(3) Uani 1 1 d . U . . .
C10 C 0.6854(8) 0.5134(12) 0.5904(8) 0.045(4) Uani 1 1 d . U . . .
H10 H 0.6988 0.5680 0.6149 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6755(6) 0.5027(11) 0.5180(7) 0.037(3) Uani 1 1 d . U . . .
H11 H 0.6784 0.5517 0.4909 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6615(7) 0.4204(11) 0.4883(8) 0.039(4) Uani 1 1 d . U . . .
H12 H 0.6561 0.4138 0.4401 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6549(6) 0.3475(11) 0.5218(7) 0.029(3) Uani 1 1 d . U . . .
C14 C 0.6425(7) 0.2563(10) 0.4898(8) 0.040(3) Uani 1 1 d . U . . .
H14A H 0.6013 0.2457 0.4687 0.048 Uiso 1 1 calc R U . . .
H14B H 0.6552 0.2520 0.4512 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7322(6) 0.2019(11) 0.5781(7) 0.031(3) Uani 1 1 d . U . . .
H15A H 0.7414 0.2547 0.5564 0.037 Uiso 1 1 calc R U . . .
H15B H 0.7511 0.1498 0.5686 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6194(6) 0.4124(11) 0.7511(7) 0.031(3) Uani 1 1 d . U . . .
C17 C 0.5783(6) 0.4660(11) 0.6875(7) 0.041(4) Uani 1 1 d . U . . .
H17A H 0.5975 0.5187 0.6807 0.062 Uiso 1 1 calc R U . . .
H17B H 0.5461 0.4846 0.6967 0.062 Uiso 1 1 calc R U . . .
H17C H 0.5650 0.4291 0.6445 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6425(6) 0.4703(11) 0.8158(7) 0.036(4) Uani 1 1 d . U . . .
H18A H 0.6696 0.4363 0.8562 0.054 Uiso 1 1 calc R U . . .
H18B H 0.6116 0.4907 0.8270 0.054 Uiso 1 1 calc R U . . .
H18C H 0.6614 0.5218 0.8067 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5854(6) 0.3366(11) 0.7601(8) 0.039(4) Uani 1 1 d . U . . .
H19A H 0.5709 0.3000 0.7169 0.058 Uiso 1 1 calc R U . . .
H19B H 0.5538 0.3603 0.7684 0.058 Uiso 1 1 calc R U . . .
H19C H 0.6094 0.3001 0.8010 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6538(7) 0.0926(11) 0.5174(8) 0.038(3) Uani 1 1 d . U . . .
C21 C 0.5913(7) 0.0808(12) 0.4930(9) 0.049(4) Uani 1 1 d . U . . .
H21A H 0.5826 0.0778 0.5347 0.073 Uiso 1 1 calc R U . . .
H21B H 0.5791 0.0256 0.4655 0.073 Uiso 1 1 calc R U . . .
H21C H 0.5713 0.1313 0.4630 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6846(7) 0.0306(11) 0.5799(7) 0.036(4) Uani 1 1 d . U . . .
H22A H 0.7248 0.0295 0.5905 0.054 Uiso 1 1 calc R U . . .
H22B H 0.6689 -0.0295 0.5677 0.054 Uiso 1 1 calc R U . . .
H22C H 0.6799 0.0519 0.6218 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6704(8) 0.0694(13) 0.4563(8) 0.050(4) Uani 1 1 d . U . . .
H23A H 0.6482 0.1056 0.4144 0.075 Uiso 1 1 calc R U . . .
H23B H 0.6630 0.0063 0.4443 0.075 Uiso 1 1 calc R U . . .
H23C H 0.7106 0.0817 0.4714 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5663(6) 0.2729(11) 0.5812(7) 0.029(3) Uani 1 1 d . U . . .
C25 C 0.4563(7) 0.2811(10) 0.5152(8) 0.067(4) Uani 1 1 d D U . . .
C26 C 0.4413(8) 0.3539(14) 0.4574(8) 0.067(5) Uani 1 1 d D U . . .
H26A H 0.4536 0.4119 0.4802 0.101 Uiso 1 1 calc R U . . .
H26B H 0.4004 0.3547 0.4286 0.101 Uiso 1 1 calc R U . . .
H26C H 0.4603 0.3412 0.4266 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4389(12) 0.3087(16) 0.5750(12) 0.091(8) Uani 0.7 1 d D U P A 1
H27A H 0.3977 0.3122 0.5556 0.136 Uiso 0.7 1 calc R U P A 1
H27B H 0.4527 0.2645 0.6134 0.136 Uiso 0.7 1 calc R U P A 1
H27C H 0.4552 0.3669 0.5939 0.136 Uiso 0.7 1 calc R U P A 1
C27' C 0.439(2) 0.3089(18) 0.5748(18) 0.078(10) Uani 0.3 1 d D U P A 2
H27D H 0.3975 0.3124 0.5553 0.118 Uiso 0.3 1 calc R U P A 2
H27E H 0.4525 0.2649 0.6133 0.118 Uiso 0.3 1 calc R U P A 2
H27F H 0.4549 0.3672 0.5936 0.118 Uiso 0.3 1 calc R U P A 2
C28 C 0.4342(9) 0.1871(13) 0.4867(11) 0.086(6) Uani 1 1 d D U . . .
H28A H 0.4558 0.1629 0.4620 0.129 Uiso 1 1 calc R U . A 2
H28B H 0.3942 0.1907 0.4534 0.129 Uiso 1 1 calc R U . A 2
H28C H 0.4384 0.1482 0.5267 0.129 Uiso 1 1 calc R U . A 2
C29 C 0.6305(6) 0.1626(10) 0.6814(7) 0.032(3) Uani 1 1 d . U . . .
C30 C 0.6036(7) 0.0238(10) 0.7359(8) 0.036(3) Uani 1 1 d . U . . .
C31 C 0.5841(7) 0.0613(12) 0.7924(8) 0.046(4) Uani 1 1 d . U . . .
H31A H 0.6142 0.0979 0.8271 0.069 Uiso 1 1 calc R U . . .
H31B H 0.5757 0.0118 0.8172 0.069 Uiso 1 1 calc R U . . .
H31C H 0.5502 0.0977 0.7684 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5562(7) -0.0169(13) 0.6757(8) 0.058(5) Uani 1 1 d . U . . .
H32A H 0.5431 -0.0694 0.6924 0.087 Uiso 1 1 calc R U . . .
H32B H 0.5685 -0.0347 0.6390 0.087 Uiso 1 1 calc R U . . .
H32C H 0.5253 0.0261 0.6556 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6522(7) -0.0343(12) 0.7731(9) 0.049(4) Uani 1 1 d . U . . .
H33A H 0.6653 -0.0586 0.7389 0.073 Uiso 1 1 calc R U . . .
H33B H 0.6412 -0.0832 0.7959 0.073 Uiso 1 1 calc R U . . .
H33C H 0.6826 -0.0001 0.8096 0.073 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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
F2 Sb1 F2 180.0(6) 7_666 .
F2 Sb1 F1 89.6(5) 7_666 .
F2 Sb1 F1 90.4(5) . .
F2 Sb1 F1 90.4(5) 7_666 7_666
F2 Sb1 F1 89.6(5) . 7_666
F1 Sb1 F1 180.0 . 7_666
F2 Sb1 F3 89.7(5) 7_666 7_666
F2 Sb1 F3 90.3(5) . 7_666
F1 Sb1 F3 90.0(5) . 7_666
F1 Sb1 F3 90.0(5) 7_666 7_666
F2 Sb1 F3 90.3(5) 7_666 .
F2 Sb1 F3 89.7(5) . .
F1 Sb1 F3 90.0(5) . .
F1 Sb1 F3 90.0(5) 7_666 .
F3 Sb1 F3 180.0 7_666 .
F4 Sb2 F4 86.2(8) 2_655 .
F4 Sb2 F6 91.4(6) 2_655 .
F4 Sb2 F6 176.1(6) . .
F4 Sb2 F6 176.1(6) 2_655 2_655
F4 Sb2 F6 91.4(6) . 2_655
F6 Sb2 F6 91.3(9) . 2_655
F4 Sb2 F5 86.9(5) 2_655 .
F4 Sb2 F5 90.2(5) . .
F6 Sb2 F5 92.7(6) . .
F6 Sb2 F5 90.1(6) 2_655 .
F4 Sb2 F5 90.2(5) 2_655 2_655
F4 Sb2 F5 86.9(5) . 2_655
F6 Sb2 F5 90.1(6) . 2_655
F6 Sb2 F5 92.7(6) 2_655 2_655
F5 Sb2 F5 176.0(7) . 2_655
C24 Ni1 C29 93.1(7) . .
C24 Ni1 C1 176.9(6) . .
C29 Ni1 C1 89.9(6) . .
C24 Ni1 N1 91.3(6) . .
C29 Ni1 N1 175.5(6) . .
C1 Ni1 N1 85.7(6) . .
C9 N1 C13 121.6(13) . .
C9 N1 Ni1 120.5(9) . .
C13 N1 Ni1 117.9(10) . .
C8 N2 C7 109.0(11) . .
C8 N2 C16 114.7(12) . .
C7 N2 C16 112.2(10) . .
C15 N3 C14 111.3(13) . .
C15 N3 C20 114.2(12) . .
C14 N3 C20 113.1(11) . .
C24 N4 C25 175.2(15) . .
C29 N5 C30 172.8(14) . .
C2 C1 C6 119.8(13) . .
C2 C1 Ni1 121.7(10) . .
C6 C1 Ni1 118.4(11) . .
C1 C2 C3 122.0(13) . .
C1 C2 C15 120.8(13) . .
C3 C2 C15 116.7(14) . .
C2 C3 C4 116.4(16) . .
C2 C3 H3 121.8 . .
C4 C3 H3 121.8 . .
C5 C4 C3 120.7(15) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 121.5(13) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 119.1(14) . .
C5 C6 C7 123.4(12) . .
C1 C6 C7 117.5(12) . .
N2 C7 C6 111.1(11) . .
N2 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N2 C8 C9 112.3(12) . .
N2 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
N2 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N1 C9 C10 120.6(13) . .
N1 C9 C8 120.3(13) . .
C10 C9 C8 118.0(13) . .
C9 C10 C11 116.9(15) . .
C9 C10 H10 121.6 . .
C11 C10 H10 121.6 . .
C12 C11 C10 118.4(15) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C13 C12 C11 125.1(15) . .
C13 C12 H12 117.5 . .
C11 C12 H12 117.5 . .
C12 C13 N1 116.9(14) . .
C12 C13 C14 124.6(14) . .
N1 C13 C14 118.5(13) . .
N3 C14 C13 110.8(12) . .
N3 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
N3 C15 C2 112.6(12) . .
N3 C15 H15A 109.1 . .
C2 C15 H15A 109.1 . .
N3 C15 H15B 109.1 . .
C2 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C18 C16 C19 111.5(13) . .
C18 C16 N2 113.6(12) . .
C19 C16 N2 110.0(13) . .
C18 C16 C17 109.5(13) . .
C19 C16 C17 105.5(13) . .
N2 C16 C17 106.3(12) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C22 108.8(15) . .
C21 C20 N3 110.4(13) . .
C22 C20 N3 106.9(12) . .
C21 C20 C23 110.1(13) . .
C22 C20 C23 109.1(14) . .
N3 C20 C23 111.4(15) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 Ni1 175.1(14) . .
N4 C25 C26 105.5(13) . .
N4 C25 C27' 105(2) . .
C26 C25 C27' 111.2(14) . .
N4 C25 C28 108.4(14) . .
C26 C25 C28 114.9(15) . .
C27' C25 C28 111.2(15) . .
N4 C25 C27 104.8(15) . .
C26 C25 C27 111.4(13) . .
C28 C25 C27 111.2(13) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C27' C28 34.4(7) . .
C25 C27' H27D 109.5 . .
C28 C27' H27D 91.9 . .
C25 C27' H27E 109.5 . .
C28 C27' H27E 89.1 . .
H27D C27' H27E 109.5 . .
C25 C27' H27F 109.5 . .
C28 C27' H27F 143.8 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C25 C28 C27' 34.4(7) . .
C25 C28 H28A 109.5 . .
C27' C28 H28A 141.1 . .
C25 C28 H28B 109.5 . .
C27' C28 H28B 100.1 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
C27' C28 H28C 82.6 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 Ni1 176.4(15) . .
N5 C30 C33 110.2(14) . .
N5 C30 C32 107.9(12) . .
C33 C30 C32 115.6(16) . .
N5 C30 C31 103.7(13) . .
C33 C30 C31 107.9(13) . .
C32 C30 C31 110.9(14) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F2 1.847(10) 7_666
Sb1 F2 1.847(10) .
Sb1 F1 1.873(10) .
Sb1 F1 1.873(10) 7_666
Sb1 F3 1.897(10) 7_666
Sb1 F3 1.897(10) .
Sb2 F4 1.815(9) 2_655
Sb2 F4 1.815(9) .
Sb2 F6 1.863(11) .
Sb2 F6 1.863(11) 2_655
Sb2 F5 1.882(11) .
Sb2 F5 1.882(11) 2_655
Ni1 C24 1.810(14) .
Ni1 C29 1.812(15) .
Ni1 C1 1.923(14) .
Ni1 N1 1.943(12) .
N1 C9 1.374(18) .
N1 C13 1.374(17) .
N2 C8 1.464(19) .
N2 C7 1.479(17) .
N2 C16 1.507(19) .
N3 C15 1.458(19) .
N3 C14 1.481(19) .
N3 C20 1.53(2) .
N4 C24 1.177(18) .
N4 C25 1.44(2) .
N5 C29 1.167(18) .
N5 C30 1.446(19) .
C1 C2 1.37(2) .
C1 C6 1.411(19) .
C2 C3 1.39(2) .
C2 C15 1.549(19) .
C3 C4 1.45(2) .
C3 H3 0.9500 .
C4 C5 1.35(2) .
C4 H4 0.9500 .
C5 C6 1.368(19) .
C5 H5 0.9500 .
C6 C7 1.49(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.533(18) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.41(2) .
C10 C11 1.42(2) .
C10 H10 0.9500 .
C11 C12 1.36(2) .
C11 H11 0.9500 .
C12 C13 1.35(2) .
C12 H12 0.9500 .
C13 C14 1.50(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C18 1.493(19) .
C16 C19 1.51(2) .
C16 C17 1.530(18) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.51(2) .
C20 C22 1.52(2) .
C20 C23 1.54(2) .
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 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C25 C26 1.545(13) .
C25 C27' 1.545(14) .
C25 C28 1.546(14) .
C25 C27 1.545(14) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27' C28 2.55(3) .
C27' H27D 0.9800 .
C27' H27E 0.9800 .
C27' H27F 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 C33 1.46(2) .
C30 C32 1.47(2) .
C30 C31 1.57(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 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
C6 C1 C2 C3 5(2)
Ni1 C1 C2 C3 -178.8(12)
C6 C1 C2 C15 -166.1(14)
Ni1 C1 C2 C15 10(2)
C1 C2 C3 C4 1(2)
C15 C2 C3 C4 172.4(15)
C2 C3 C4 C5 -5(3)
C3 C4 C5 C6 3(3)
C4 C5 C6 C1 3(2)
C4 C5 C6 C7 -175.0(16)
C2 C1 C6 C5 -7(2)
Ni1 C1 C6 C5 176.7(11)
C2 C1 C6 C7 171.0(14)
Ni1 C1 C6 C7 -5.3(19)
C8 N2 C7 C6 -61.2(15)
C16 N2 C7 C6 170.7(12)
C5 C6 C7 N2 143.4(14)
C1 C6 C7 N2 -34.5(19)
C7 N2 C8 C9 124.2(13)
C16 N2 C8 C9 -109.2(14)
C13 N1 C9 C10 3(2)
Ni1 N1 C9 C10 -177.8(12)
C13 N1 C9 C8 -165.7(13)
Ni1 N1 C9 C8 14(2)
N2 C8 C9 N1 -28(2)
N2 C8 C9 C10 163.1(15)
N1 C9 C10 C11 4(3)
C8 C9 C10 C11 172.7(15)
C9 C10 C11 C12 -6(2)
C10 C11 C12 C13 2(3)
C11 C12 C13 N1 5(2)
C11 C12 C13 C14 -176.7(15)
C9 N1 C13 C12 -7(2)
Ni1 N1 C13 C12 173.3(11)
C9 N1 C13 C14 174.4(14)
Ni1 N1 C13 C14 -5.3(18)
C15 N3 C14 C13 -57.9(17)
C20 N3 C14 C13 171.9(13)
C12 C13 C14 N3 144.1(15)
N1 C13 C14 N3 -37(2)
C14 N3 C15 C2 120.4(14)
C20 N3 C15 C2 -109.9(15)
C1 C2 C15 N3 -25(2)
C3 C2 C15 N3 163.4(14)
C8 N2 C16 C18 -66.4(15)
C7 N2 C16 C18 58.6(16)
C8 N2 C16 C19 167.9(11)
C7 N2 C16 C19 -67.1(14)
C8 N2 C16 C17 54.1(15)
C7 N2 C16 C17 179.1(12)
C15 N3 C20 C21 172.1(12)
C14 N3 C20 C21 -59.1(18)
C15 N3 C20 C22 53.9(17)
C14 N3 C20 C22 -177.4(14)
C15 N3 C20 C23 -65.3(16)
C14 N3 C20 C23 63.5(18)
N4 C25 C27' C28 -117.0(17)
C26 C25 C27' C28 129(2)
N4 C25 C28 C27' 115(2)
C26 C25 C28 C27' -127(3)
