#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012689.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_7012689
loop_
_publ_author_name
'Akkus, Nilgun'
'Campbell, John C.'
'Davidson, James'
'Henderson, David K.'
'Miller, Hamish A.'
'Parkin, Andrew'
'Parsons, Simon'
'Plieger, Paul G.'
'Swart, Ronald M.'
'Tasker, Peter A.'
'West, Lee C.'
_publ_section_title
;
 Exploiting supramolecular chemistry in metal recovery: novel
 zwitterionic extractants for nickel(ii) saltsBased on the presentation
 given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout,
 The Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1932
_journal_paper_doi               10.1039/b300176h
_journal_year                    2003
_chemical_formula_moiety         '4([C56 H84 N6 O3 Ni] 2[Cl] 2.5[C H2 Cl2])'
_chemical_formula_sum            'C58.5 H89 Cl7 N6 Ni O3'
_chemical_formula_weight         1231.22
_chemical_name_common            '[Ni(9)Cl]Cl'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.448(2)
_cell_angle_beta                 105.731(2)
_cell_angle_gamma                108.900(2)
_cell_formula_units_Z            4
_cell_length_a                   15.5235(13)
_cell_length_b                   16.4482(15)
_cell_length_c                   28.230(3)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.25
_cell_volume                     6403.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       'refined to zero and removed'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         21930
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                11688
_reflns_number_total             21930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300176h.txt
_cod_data_source_block           dkhhm3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6403.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58.50 H89 Cl7 N6 Ni O3'
_cod_database_code               7012689
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2A Ni 0.08822(4) 0.04537(4) 0.20046(2) 0.03176(16) Uani 1 1 d . . .
C232 C -0.1278(3) -0.0717(3) 0.15372(19) 0.0424(12) Uani 1 1 d . . .
C242 C -0.2366(3) -0.1298(4) 0.1298(2) 0.0584(15) Uani 1 1 d . . .
H24A H -0.2737 -0.0921 0.1215 0.088 Uiso 1 1 calc R . .
H24B H -0.2581 -0.1631 0.1539 0.088 Uiso 1 1 calc R . .
H24C H -0.2467 -0.1709 0.0991 0.088 Uiso 1 1 calc R . .
O1A O -0.18492(19) -0.35397(18) 0.26028(10) 0.0278(7) Uani 1 1 d . . .
C1A C -0.1924(3) -0.2805(3) 0.27588(16) 0.0269(10) Uani 1 1 d . . .
C2A C -0.1289(3) -0.2171(3) 0.32043(16) 0.0286(10) Uani 1 1 d . . .
C3A C -0.1515(3) -0.1454(3) 0.33602(17) 0.0280(10) Uani 1 1 d . . .
H3A H -0.1089 -0.1048 0.3665 0.034 Uiso 1 1 calc R . .
C4A C -0.2311(3) -0.1295(3) 0.31035(17) 0.0290(10) Uani 1 1 d . . .
C5A C -0.2854(3) -0.1858(3) 0.26349(17) 0.0300(10) Uani 1 1 d . . .
H5A H -0.3365 -0.1731 0.2425 0.036 Uiso 1 1 calc R . .
C6A C -0.2687(3) -0.2592(3) 0.24592(16) 0.0263(10) Uani 1 1 d . . .
N21A N -0.0055(2) -0.2816(2) 0.34159(13) 0.0313(9) Uani 1 1 d . . .
C22A C 0.0992(3) -0.2618(3) 0.36309(18) 0.0388(12) Uani 1 1 d . . .
H22A H 0.1114 -0.2901 0.3921 0.047 Uiso 1 1 calc R . .
H22B H 0.1337 -0.1974 0.3756 0.047 Uiso 1 1 calc R . .
C21A C -0.0344(3) -0.2171(3) 0.34675(16) 0.0322(11) Uani 1 1 d . . .
H21A H 0.0104 -0.1644 0.3701 0.039 Uiso 1 1 calc R . .
C41A C -0.2595(3) -0.0539(3) 0.32959(18) 0.0374(12) Uani 1 1 d . . .
C42A C -0.3578(4) -0.0930(4) 0.3364(2) 0.0512(14) Uani 1 1 d . . .
H42A H -0.3761 -0.0453 0.3490 0.077 Uiso 1 1 calc R . .
H42B H -0.3545 -0.1310 0.3606 0.077 Uiso 1 1 calc R . .
H42C H -0.4059 -0.1277 0.3039 0.077 Uiso 1 1 calc R . .
C43A C -0.2643(4) 0.0075(3) 0.29301(19) 0.0417(12) Uani 1 1 d . . .
H43A H -0.2818 0.0550 0.3067 0.063 Uiso 1 1 calc R . .
H43B H -0.3130 -0.0258 0.2604 0.063 Uiso 1 1 calc R . .
H43C H -0.2013 0.0326 0.2885 0.063 Uiso 1 1 calc R . .
C44A C -0.1877(4) 0.0014(4) 0.38136(19) 0.0561(16) Uani 1 1 d . . .
H44A H -0.2076 0.0488 0.3925 0.084 Uiso 1 1 calc R . .
H44B H -0.1232 0.0267 0.3786 0.084 Uiso 1 1 calc R . .
H44C H -0.1864 -0.0363 0.4059 0.084 Uiso 1 1 calc R . .
C61A C -0.3237(3) -0.3150(3) 0.19379(17) 0.0309(11) Uani 1 1 d . . .
H61A H -0.2776 -0.3270 0.1784 0.037 Uiso 1 1 calc R . .
H61B H -0.3553 -0.2814 0.1732 0.037 Uiso 1 1 calc R . .
N62A N -0.3996(2) -0.4019(2) 0.19180(13) 0.0286(8) Uani 1 1 d . . .
H62A H -0.3709 -0.4301 0.2143 0.034 Uiso 1 1 calc R . .
C63A C -0.4793(3) -0.3873(3) 0.20754(19) 0.0397(12) Uani 1 1 d . . .
H63A H -0.5081 -0.3541 0.1852 0.048 Uiso 1 1 calc R . .
H63B H -0.4523 -0.3514 0.2424 0.048 Uiso 1 1 calc R . .
C64A C -0.5571(3) -0.4736(3) 0.20510(19) 0.0427(13) Uani 1 1 d . . .
H64A H -0.6099 -0.4617 0.2141 0.051 Uiso 1 1 calc R . .
H64B H -0.5300 -0.5046 0.2297 0.051 Uiso 1 1 calc R . .
C65A C -0.5968(3) -0.5320(3) 0.1517(2) 0.0499(14) Uani 1 1 d . . .
H65A H -0.6449 -0.5894 0.1509 0.060 Uiso 1 1 calc R . .
H65B H -0.6294 -0.5034 0.1276 0.060 Uiso 1 1 calc R . .
C66A C -0.5155(3) -0.5465(3) 0.13614(19) 0.0413(12) Uani 1 1 d . . .
H66A H -0.4874 -0.5804 0.1583 0.050 Uiso 1 1 calc R . .
H66B H -0.5417 -0.5814 0.1010 0.050 Uiso 1 1 calc R . .
C67A C -0.4373(3) -0.4594(3) 0.13975(17) 0.0350(11) Uani 1 1 d . . .
H67A H -0.3838 -0.4708 0.1314 0.042 Uiso 1 1 calc R . .
H67B H -0.4638 -0.4284 0.1149 0.042 Uiso 1 1 calc R . .
O1B O -0.1543(2) -0.50964(18) 0.23369(11) 0.0293(7) Uani 1 1 d . . .
C1B C -0.1809(3) -0.5038(3) 0.18544(17) 0.0296(10) Uani 1 1 d . . .
C2B C -0.1314(3) -0.4316(3) 0.16782(16) 0.0296(10) Uani 1 1 d . . .
C3B C -0.1657(3) -0.4303(3) 0.11600(18) 0.0383(12) Uani 1 1 d . . .
H3B H -0.1334 -0.3808 0.1045 0.046 Uiso 1 1 calc R . .
C4B C -0.2438(3) -0.4977(3) 0.08186(17) 0.0377(12) Uani 1 1 d . . .
C5B C -0.2872(3) -0.5710(3) 0.09959(18) 0.0391(12) Uani 1 1 d . . .
H5B H -0.3390 -0.6199 0.0762 0.047 Uiso 1 1 calc R . .
C6B C -0.2580(3) -0.5751(3) 0.14964(17) 0.0318(11) Uani 1 1 d . . .
C21B C -0.0411(3) -0.3628(3) 0.19854(19) 0.0339(11) Uani 1 1 d . . .
H21B H -0.0049 -0.3267 0.1813 0.041 Uiso 1 1 calc R . .
N21B N -0.0053(2) -0.3458(2) 0.24643(14) 0.0301(9) Uani 1 1 d . . .
C22B C 0.0914(3) -0.2786(3) 0.27135(18) 0.0389(12) Uani 1 1 d . . .
H22C H 0.0873 -0.2196 0.2761 0.047 Uiso 1 1 calc R . .
H22D H 0.1320 -0.2798 0.2498 0.047 Uiso 1 1 calc R . .
C41B C -0.2825(4) -0.4958(4) 0.02553(18) 0.0486(14) Uani 1 1 d . . .
C42B C -0.3859(4) -0.5027(5) 0.0134(2) 0.084(2) Uani 1 1 d . . .
H42D H -0.3891 -0.4542 0.0356 0.127 Uiso 1 1 calc R . .
H42E H -0.4248 -0.5590 0.0185 0.127 Uiso 1 1 calc R . .
H42F H -0.4109 -0.4992 -0.0219 0.127 Uiso 1 1 calc R . .
C43B C -0.2718(4) -0.5703(4) -0.00646(19) 0.0650(17) Uani 1 1 d . . .
H43D H -0.3067 -0.6266 0.0004 0.097 Uiso 1 1 calc R . .
H43E H -0.2034 -0.5615 0.0019 0.097 Uiso 1 1 calc R . .
H43F H -0.2984 -0.5709 -0.0423 0.097 Uiso 1 1 calc R . .
C44B C -0.2281(5) -0.4085(4) 0.0140(2) 0.0733(19) Uani 1 1 d . . .
H44D H -0.2337 -0.3598 0.0348 0.110 Uiso 1 1 calc R . .
H44E H -0.2557 -0.4095 -0.0217 0.110 Uiso 1 1 calc R . .
H44F H -0.1600 -0.4004 0.0217 0.110 Uiso 1 1 calc R . .
C61B C -0.3077(3) -0.6549(3) 0.16698(17) 0.0351(11) Uani 1 1 d . . .
H61C H -0.3436 -0.7053 0.1376 0.042 Uiso 1 1 calc R . .
H61D H -0.3546 -0.6434 0.1818 0.042 Uiso 1 1 calc R . .
N62B N -0.2368(2) -0.6782(2) 0.20543(13) 0.0293(9) Uani 1 1 d . . .
H62B H -0.1975 -0.6263 0.2293 0.035 Uiso 1 1 calc R . .
C63B C -0.2842(3) -0.7419(3) 0.23353(18) 0.0371(12) Uani 1 1 d . . .
H63C H -0.3250 -0.7996 0.2101 0.045 Uiso 1 1 calc R . .
H63D H -0.3259 -0.7193 0.2477 0.045 Uiso 1 1 calc R . .
C64B C -0.2069(3) -0.7529(3) 0.27586(18) 0.0393(12) Uani 1 1 d . . .
H64C H -0.2380 -0.7978 0.2928 0.047 Uiso 1 1 calc R . .
H64D H -0.1715 -0.6965 0.3011 0.047 Uiso 1 1 calc R . .
C65B C -0.1358(4) -0.7807(4) 0.2567(2) 0.0497(14) Uani 1 1 d . . .
H65C H -0.0837 -0.7823 0.2855 0.060 Uiso 1 1 calc R . .
H65D H -0.1692 -0.8406 0.2347 0.060 Uiso 1 1 calc R . .
C66B C -0.0930(4) -0.7164(4) 0.2271(2) 0.0496(14) Uani 1 1 d . . .
H66C H -0.0543 -0.6578 0.2499 0.059 Uiso 1 1 calc R . .
H66D H -0.0498 -0.7368 0.2131 0.059 Uiso 1 1 calc R . .
C67B C -0.1722(4) -0.7092(3) 0.1847(2) 0.0470(14) Uani 1 1 d . . .
H67C H -0.1435 -0.6674 0.1655 0.056 Uiso 1 1 calc R . .
H67D H -0.2097 -0.7674 0.1613 0.056 Uiso 1 1 calc R . .
O1C O -0.16334(19) -0.46730(19) 0.33131(10) 0.0281(7) Uani 1 1 d . . .
C1C C -0.1439(3) -0.5211(3) 0.36024(15) 0.0276(10) Uani 1 1 d . . .
C2C C -0.0552(3) -0.5359(3) 0.37271(16) 0.0281(10) Uani 1 1 d . . .
C3C C -0.1931(3) -0.6185(3) 0.41576(16) 0.0306(10) Uani 1 1 d . . .
H3C H -0.2399 -0.6451 0.4308 0.037 Uiso 1 1 calc R . .
C4C C -0.1074(3) -0.6347(3) 0.42773(16) 0.0309(11) Uani 1 1 d . . .
C5C C -0.0416(3) -0.5922(3) 0.40598(16) 0.0309(11) Uani 1 1 d . . .
H5C H 0.0176 -0.6014 0.4139 0.037 Uiso 1 1 calc R . .
C6C C -0.2127(3) -0.5651(3) 0.38284(16) 0.0276(10) Uani 1 1 d . . .
C21C C 0.0245(3) -0.4912(3) 0.35685(16) 0.0291(10) Uani 1 1 d . . .
H21C H 0.0828 -0.4999 0.3714 0.035 Uiso 1 1 calc R . .
N21C N 0.0261(2) -0.4409(2) 0.32529(13) 0.0271(8) Uani 1 1 d . . .
C22C C 0.1196(3) -0.3943(3) 0.31928(18) 0.0337(11) Uani 1 1 d . . .
H22E H 0.1203 -0.4203 0.2861 0.040 Uiso 1 1 calc R . .
H22F H 0.1717 -0.4014 0.3458 0.040 Uiso 1 1 calc R . .
C41C C -0.0849(3) -0.6892(3) 0.46640(17) 0.0352(11) Uani 1 1 d . . .
C42C C -0.1763(4) -0.7606(4) 0.4661(2) 0.076(2) Uani 1 1 d . . .
H42G H -0.1599 -0.7943 0.4913 0.113 Uiso 1 1 calc R . .
H42H H -0.2081 -0.8001 0.4326 0.113 Uiso 1 1 calc R . .
H42I H -0.2197 -0.7335 0.4742 0.113 Uiso 1 1 calc R . .
C43C C -0.0168(5) -0.7318(4) 0.4574(2) 0.074(2) Uani 1 1 d . . .
H43G H -0.0039 -0.7653 0.4832 0.110 Uiso 1 1 calc R . .
H43H H 0.0438 -0.6862 0.4590 0.110 Uiso 1 1 calc R . .
H43I H -0.0458 -0.7716 0.4240 0.110 Uiso 1 1 calc R . .
C44C C -0.0361(4) -0.6279(4) 0.51895(19) 0.0566(15) Uani 1 1 d . . .
H44G H -0.0208 -0.6620 0.5441 0.085 Uiso 1 1 calc R . .
H44H H -0.0797 -0.6007 0.5267 0.085 Uiso 1 1 calc R . .
H44I H 0.0234 -0.5819 0.5196 0.085 Uiso 1 1 calc R . .
C61C C -0.3081(3) -0.5535(3) 0.37076(17) 0.0311(11) Uani 1 1 d . . .
H61E H -0.3495 -0.5878 0.3363 0.037 Uiso 1 1 calc R . .
H61F H -0.3409 -0.5767 0.3947 0.037 Uiso 1 1 calc R . .
N62C N -0.2951(2) -0.4589(2) 0.37402(13) 0.0310(9) Uani 1 1 d . . .
H62C H -0.2606 -0.4383 0.3528 0.037 Uiso 1 1 calc R . .
C63C C -0.3918(3) -0.4488(3) 0.35479(18) 0.0384(12) Uani 1 1 d . . .
H63E H -0.4291 -0.4870 0.3208 0.046 Uiso 1 1 calc R . .
H63F H -0.4295 -0.4667 0.3776 0.046 Uiso 1 1 calc R . .
C64C C -0.3736(4) -0.3529(3) 0.35270(19) 0.0462(13) Uani 1 1 d . . .
H64E H -0.4360 -0.3449 0.3416 0.055 Uiso 1 1 calc R . .
H64F H -0.3407 -0.3371 0.3276 0.055 Uiso 1 1 calc R . .
C65C C -0.3114(4) -0.2913(4) 0.4045(2) 0.0535(15) Uani 1 1 d . . .
H65E H -0.2956 -0.2293 0.4012 0.064 Uiso 1 1 calc R . .
H65F H -0.3481 -0.3012 0.4283 0.064 Uiso 1 1 calc R . .
C67C C -0.2383(3) -0.4033(3) 0.42574(17) 0.0387(12) Uani 1 1 d . . .
H67E H -0.1764 -0.4120 0.4378 0.046 Uiso 1 1 calc R . .
H67F H -0.2745 -0.4211 0.4492 0.046 Uiso 1 1 calc R . .
C66C C -0.2189(4) -0.3074(3) 0.4251(2) 0.0479(13) Uani 1 1 d . . .
H66E H -0.1776 -0.2885 0.4040 0.057 Uiso 1 1 calc R . .
H66F H -0.1836 -0.2714 0.4598 0.057 Uiso 1 1 calc R . .
O1D O 0.1824(2) 0.0311(2) 0.26142(12) 0.0362(8) Uani 1 1 d . . .
C1D C 0.1741(3) 0.0271(3) 0.30569(18) 0.0339(11) Uani 1 1 d . . .
C2D C 0.0926(3) 0.0310(3) 0.31961(18) 0.0361(11) Uani 1 1 d . . .
C3D C 0.0964(3) 0.0337(3) 0.37013(19) 0.0428(13) Uani 1 1 d . . .
H3D H 0.0431 0.0384 0.3790 0.051 Uiso 1 1 calc R . .
C4D C 0.1727(3) 0.0299(3) 0.40774(18) 0.0422(12) Uani 1 1 d . A .
C5D C 0.2455(3) 0.0163(3) 0.39189(17) 0.0392(12) Uani 1 1 d . . .
H5D H 0.2966 0.0082 0.4158 0.047 Uiso 1 1 calc R . .
C6D C 0.2470(3) 0.0141(3) 0.34323(18) 0.0345(11) Uani 1 1 d . . .
C21D C 0.0018(3) 0.0195(3) 0.28251(19) 0.0389(12) Uani 1 1 d . . .
H21D H -0.0522 0.0087 0.2940 0.047 Uiso 1 1 calc R . .
N21D N -0.0137(3) 0.0224(3) 0.23553(15) 0.0379(10) Uani 1 1 d . . .
C22D C -0.1137(3) -0.0090(3) 0.20208(19) 0.0449(13) Uani 1 1 d . . .
H22G H -0.1303 0.0419 0.1933 0.054 Uiso 1 1 calc R . .
H22H H -0.1572 -0.0400 0.2197 0.054 Uiso 1 1 calc R . .
C41D C 0.1769(3) 0.0369(3) 0.46262(18) 0.0506(14) Uani 1 1 d D . .
C42D C 0.2746(4) 0.1112(4) 0.4950(2) 0.060(2) Uani 0.847(8) 1 d PD A 1
H42J H 0.2778 0.1667 0.4846 0.090 Uiso 0.847(8) 1 calc PR A 1
H42K H 0.3278 0.0956 0.4902 0.090 Uiso 0.847(8) 1 calc PR A 1
H42L H 0.2795 0.1182 0.5307 0.090 Uiso 0.847(8) 1 calc PR A 1
C43D C 0.0972(5) 0.0674(5) 0.4722(2) 0.067(2) Uani 0.847(8) 1 d PD A 1
H43J H 0.1037 0.1238 0.4623 0.100 Uiso 0.847(8) 1 calc PR A 1
H43K H 0.1038 0.0746 0.5081 0.100 Uiso 0.847(8) 1 calc PR A 1
H43L H 0.0337 0.0232 0.4522 0.100 Uiso 0.847(8) 1 calc PR A 1
C44D C 0.1684(7) -0.0488(4) 0.4775(3) 0.090(4) Uani 0.847(8) 1 d PD A 1
H44J H 0.1713 -0.0430 0.5129 0.135 Uiso 0.847(8) 1 calc PR A 1
H44K H 0.2214 -0.0655 0.4732 0.135 Uiso 0.847(8) 1 calc PR A 1
H44L H 0.1068 -0.0943 0.4561 0.135 Uiso 0.847(8) 1 calc PR A 1
C42G C 0.187(3) 0.119(2) 0.4988(17) 0.16(3) Uiso 0.153(8) 1 d PD A 2
H42M H 0.1884 0.1054 0.5319 0.237 Uiso 0.153(8) 1 calc PR A 2
H42N H 0.1321 0.1363 0.4854 0.237 Uiso 0.153(8) 1 calc PR A 2
H42O H 0.2470 0.1671 0.5023 0.237 Uiso 0.153(8) 1 calc PR A 2
C43G C 0.2615(17) 0.010(2) 0.4931(11) 0.050(10) Uiso 0.153(8) 1 d PD A 2
H43M H 0.2637 0.0147 0.5284 0.076 Uiso 0.153(8) 1 calc PR A 2
H43N H 0.3229 0.0492 0.4915 0.076 Uiso 0.153(8) 1 calc PR A 2
H43O H 0.2500 -0.0510 0.4783 0.076 Uiso 0.153(8) 1 calc PR A 2
C44G C 0.0879(14) -0.0415(13) 0.4654(11) 0.031(8) Uiso 0.153(8) 1 d PD A 2
H44M H 0.0895 -0.0379 0.5005 0.046 Uiso 0.153(8) 1 calc PR A 2
H44N H 0.0910 -0.0978 0.4523 0.046 Uiso 0.153(8) 1 calc PR A 2
H44O H 0.0279 -0.0373 0.4451 0.046 Uiso 0.153(8) 1 calc PR A 2
C61D C 0.3224(3) -0.0074(3) 0.32624(18) 0.0370(11) Uani 1 1 d . . .
H61G H 0.2903 -0.0502 0.2934 0.044 Uiso 1 1 calc R . .
H61H H 0.3532 -0.0364 0.3508 0.044 Uiso 1 1 calc R . .
N62D N 0.4000(2) 0.0709(2) 0.32074(14) 0.0338(9) Uani 1 1 d . . .
H62D H 0.3700 0.1018 0.3009 0.041 Uiso 1 1 calc R . .
C63D C 0.4612(3) 0.1319(3) 0.37111(18) 0.0414(12) Uani 1 1 d . . .
H63G H 0.4907 0.0994 0.3938 0.050 Uiso 1 1 calc R . .
H63H H 0.4203 0.1532 0.3866 0.050 Uiso 1 1 calc R . .
C64D C 0.5406(3) 0.2105(3) 0.36549(19) 0.0428(12) Uani 1 1 d . . .
H64G H 0.5823 0.2476 0.3993 0.051 Uiso 1 1 calc R . .
H64H H 0.5112 0.2467 0.3460 0.051 Uiso 1 1 calc R . .
C65D C 0.6024(3) 0.1798(3) 0.33835(19) 0.0456(13) Uani 1 1 d . . .
H65G H 0.6504 0.2315 0.3330 0.055 Uiso 1 1 calc R . .
H65H H 0.6376 0.1490 0.3595 0.055 Uiso 1 1 calc R . .
C66D C 0.5370(3) 0.1174(3) 0.28738(18) 0.0375(12) Uani 1 1 d . . .
H66G H 0.5072 0.1502 0.2651 0.045 Uiso 1 1 calc R . .
H66H H 0.5762 0.0949 0.2710 0.045 Uiso 1 1 calc R . .
C67D C 0.4587(3) 0.0405(3) 0.29417(17) 0.0354(11) Uani 1 1 d . . .
H67G H 0.4161 0.0027 0.2607 0.042 Uiso 1 1 calc R . .
H67H H 0.4885 0.0047 0.3138 0.042 Uiso 1 1 calc R . .
O1E O 0.1522(2) 0.18028(19) 0.22468(11) 0.0321(7) Uani 1 1 d . . .
C1E C 0.1338(3) 0.2401(3) 0.19965(17) 0.0327(11) Uani 1 1 d . . .
C2E C 0.0566(3) 0.2193(3) 0.15399(17) 0.0328(11) Uani 1 1 d . . .
C3E C 0.0404(3) 0.2888(3) 0.13181(18) 0.0353(11) Uani 1 1 d . . .
H3E H -0.0116 0.2739 0.1013 0.042 Uiso 1 1 calc R . .
C4E C 0.0962(3) 0.3764(3) 0.15233(18) 0.0354(11) Uani 1 1 d . . .
C5E C 0.1709(3) 0.3952(3) 0.19763(18) 0.0353(11) Uani 1 1 d . . .
H5E H 0.2097 0.4551 0.2133 0.042 Uiso 1 1 calc R . .
C6E C 0.1914(3) 0.3300(3) 0.22102(18) 0.0326(11) Uani 1 1 d . . .
C21E C -0.0143(3) 0.1313(3) 0.12952(17) 0.0346(11) Uani 1 1 d . . .
H21E H -0.0683 0.1269 0.1021 0.041 Uiso 1 1 calc R . .
N21E N -0.0107(3) 0.0595(3) 0.14128(14) 0.0349(9) Uani 1 1 d . . .
C22E C -0.0948(3) -0.0208(3) 0.11532(18) 0.0392(12) Uani 1 1 d . . .
H22I H -0.0785 -0.0584 0.0920 0.047 Uiso 1 1 calc R . .
H22J H -0.1479 -0.0055 0.0951 0.047 Uiso 1 1 calc R . .
C41E C 0.0786(3) 0.4498(3) 0.12656(18) 0.0391(12) Uani 1 1 d D . .
C42E C -0.0256(4) 0.4226(4) 0.0930(3) 0.080(2) Uani 1 1 d D . .
H421 H -0.0682 0.4089 0.1134 0.120 Uiso 1 1 calc R . .
H422 H -0.0422 0.3704 0.0668 0.120 Uiso 1 1 calc R . .
H423 H -0.0334 0.4709 0.0771 0.120 Uiso 1 1 calc R . .
C43E C 0.1430(5) 0.4713(5) 0.0950(3) 0.101(3) Uani 1 1 d D . .
H431 H 0.2102 0.4894 0.1165 0.152 Uiso 1 1 calc R . .
H432 H 0.1343 0.5194 0.0792 0.152 Uiso 1 1 calc R . .
H433 H 0.1265 0.4192 0.0689 0.152 Uiso 1 1 calc R . .
C44E C 0.0985(6) 0.5314(4) 0.1657(2) 0.117(3) Uani 1 1 d D . .
H441 H 0.0559 0.5160 0.1861 0.175 Uiso 1 1 calc R . .
H442 H 0.0865 0.5772 0.1486 0.175 Uiso 1 1 calc R . .
H443 H 0.1658 0.5534 0.1877 0.175 Uiso 1 1 calc R . .
C61E C 0.2744(3) 0.3565(3) 0.26922(18) 0.0374(12) Uani 1 1 d . . .
H61I H 0.3275 0.3415 0.2626 0.045 Uiso 1 1 calc R . .
H61J H 0.2986 0.4211 0.2818 0.045 Uiso 1 1 calc R . .
N62E N 0.2453(3) 0.3112(2) 0.30878(14) 0.0357(9) Uani 1 1 d . . .
H62E H 0.2188 0.2509 0.2950 0.043 Uiso 1 1 calc R . .
C63E C 0.3300(4) 0.3276(4) 0.35492(19) 0.0480(14) Uani 1 1 d . . .
H63I H 0.3795 0.3107 0.3451 0.058 Uiso 1 1 calc R . .
H63J H 0.3590 0.3910 0.3713 0.058 Uiso 1 1 calc R . .
C64E C 0.2980(4) 0.2747(4) 0.3913(2) 0.0556(15) Uani 1 1 d . . .
H64I H 0.3541 0.2864 0.4217 0.067 Uiso 1 1 calc R . .
H64J H 0.2725 0.2112 0.3754 0.067 Uiso 1 1 calc R . .
C65E C 0.2210(5) 0.2974(4) 0.4068(2) 0.0660(17) Uani 1 1 d . . .
H65I H 0.2477 0.3597 0.4251 0.079 Uiso 1 1 calc R . .
H65J H 0.1994 0.2599 0.4296 0.079 Uiso 1 1 calc R . .
C66E C 0.1362(4) 0.2826(4) 0.3603(2) 0.0578(16) Uani 1 1 d . . .
H66I H 0.0874 0.3003 0.3704 0.069 Uiso 1 1 calc R . .
H66J H 0.1060 0.2192 0.3438 0.069 Uiso 1 1 calc R . .
C67E C 0.1689(3) 0.3360(3) 0.32333(19) 0.0434(13) Uani 1 1 d . . .
H67I H 0.1132 0.3244 0.2928 0.052 Uiso 1 1 calc R . .
H67J H 0.1952 0.3996 0.3391 0.052 Uiso 1 1 calc R . .
O1F O 0.1872(2) 0.04939(19) 0.16390(11) 0.0346(7) Uani 1 1 d . . .
C1F C 0.2269(3) -0.0103(3) 0.16470(17) 0.0352(11) Uani 1 1 d . . .
C2F C 0.1810(4) -0.0980(3) 0.16844(18) 0.0393(12) Uani 1 1 d . . .
C3F C 0.2298(4) -0.1561(3) 0.17127(19) 0.0471(14) Uani 1 1 d . . .
H3F H 0.1981 -0.2139 0.1749 0.056 Uiso 1 1 calc R . .
C4F C 0.3220(4) -0.1334(3) 0.16899(19) 0.0505(15) Uani 1 1 d . . .
C5F C 0.3646(4) -0.0480(3) 0.15956(18) 0.0434(13) Uani 1 1 d . . .
H5F H 0.4255 -0.0318 0.1546 0.052 Uiso 1 1 calc R . .
C6F C 0.3184(3) 0.0111(3) 0.15756(17) 0.0367(12) Uani 1 1 d . . .
C21F C 0.0803(4) -0.1334(3) 0.16564(18) 0.0422(12) Uani 1 1 d . . .
H21F H 0.0489 -0.1957 0.1573 0.051 Uiso 1 1 calc R . .
N21F N 0.0310(3) -0.0886(3) 0.17338(15) 0.0404(10) Uani 1 1 d . . .
C22F C -0.0725(3) -0.1338(3) 0.1662(2) 0.0485(13) Uani 1 1 d . . .
H22K H -0.0797 -0.1532 0.1974 0.058 Uiso 1 1 calc R . .
H22L H -0.1002 -0.1868 0.1384 0.058 Uiso 1 1 calc R . .
C41F C 0.3741(4) -0.1981(4) 0.1741(2) 0.0621(17) Uani 1 1 d . . .
C42F C 0.3268(4) -0.2734(4) 0.1288(2) 0.076(2) Uani 1 1 d . . .
H42P H 0.3599 -0.3150 0.1327 0.113 Uiso 1 1 calc R . .
H42Q H 0.3305 -0.2509 0.0984 0.113 Uiso 1 1 calc R . .
H42R H 0.2591 -0.3033 0.1257 0.113 Uiso 1 1 calc R . .
C43F C 0.4824(4) -0.1519(4) 0.1832(3) 0.098(3) Uani 1 1 d . . .
H43P H 0.5105 -0.1039 0.2133 0.146 Uiso 1 1 calc R . .
H43Q H 0.4917 -0.1281 0.1539 0.146 Uiso 1 1 calc R . .
H43R H 0.5142 -0.1945 0.1883 0.146 Uiso 1 1 calc R . .
C44F C 0.3647(6) -0.2388(5) 0.2207(3) 0.115(3) Uani 1 1 d . . .
H44P H 0.3927 -0.1916 0.2512 0.172 Uiso 1 1 calc R . .
H44Q H 0.3990 -0.2795 0.2244 0.172 Uiso 1 1 calc R . .
H44R H 0.2965 -0.2708 0.2158 0.172 Uiso 1 1 calc R . .
C61F C 0.3648(3) 0.1007(3) 0.14761(18) 0.0400(12) Uani 1 1 d . . .
H61K H 0.3946 0.1454 0.1797 0.048 Uiso 1 1 calc R . .
H61L H 0.4162 0.1000 0.1333 0.048 Uiso 1 1 calc R . .
N62F N 0.2913(3) 0.1245(2) 0.11160(14) 0.0361(9) Uani 1 1 d . . .
H62F H 0.2410 0.1171 0.1247 0.043 Uiso 1 1 calc R . .
C63F C 0.3273(4) 0.2182(3) 0.1084(2) 0.0467(13) Uani 1 1 d . . .
H63K H 0.3806 0.2295 0.0942 0.056 Uiso 1 1 calc R . .
H63L H 0.3527 0.2563 0.1427 0.056 Uiso 1 1 calc R . .
C64F C 0.2469(4) 0.2409(4) 0.0753(2) 0.0524(14) Uani 1 1 d . . .
H64K H 0.2734 0.3024 0.0718 0.063 Uiso 1 1 calc R . .
H64L H 0.1972 0.2363 0.0918 0.063 Uiso 1 1 calc R . .
C65F C 0.2007(5) 0.1795(4) 0.0232(2) 0.0691(18) Uani 1 1 d . . .
H65K H 0.1456 0.1926 0.0035 0.083 Uiso 1 1 calc R . .
H65L H 0.2482 0.1889 0.0050 0.083 Uiso 1 1 calc R . .
C66F C 0.1663(5) 0.0844(4) 0.0283(2) 0.0726(19) Uani 1 1 d . . .
H66K H 0.1151 0.0739 0.0440 0.087 Uiso 1 1 calc R . .
H66L H 0.1387 0.0447 -0.0056 0.087 Uiso 1 1 calc R . .
C67F C 0.2483(4) 0.0641(4) 0.06001(18) 0.0543(15) Uani 1 1 d . . .
H67K H 0.2983 0.0720 0.0435 0.065 Uiso 1 1 calc R . .
H67L H 0.2248 0.0021 0.0632 0.065 Uiso 1 1 calc R . .
Ni1A Ni -0.08178(4) -0.40075(3) 0.29151(2) 0.02515(15) Uani 1 1 d . . .
C231 C 0.1381(3) -0.2955(3) 0.32304(18) 0.0359(11) Uani 1 1 d . . .
C241 C 0.2473(3) -0.2445(3) 0.3404(2) 0.0503(14) Uani 1 1 d . . .
H24D H 0.2603 -0.1814 0.3430 0.075 Uiso 1 1 calc R . .
H24E H 0.2740 -0.2648 0.3158 0.075 Uiso 1 1 calc R . .
H24F H 0.2773 -0.2545 0.3733 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.49889(8) 0.32006(8) 0.24275(5) 0.0404(3) Uani 1 1 d . . .
Cl2 Cl 0.3417(2) 0.1826(2) 0.26824(12) 0.1637(11) Uani 1 1 d . . .
Cl3 Cl -0.3446(2) -0.5050(2) 0.25324(12) 0.1592(11) Uani 1 1 d . . .
Cl4 Cl -0.4287(2) -0.5812(2) 0.46234(9) 0.1525(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
O1D Ni2A N21E 177.16(13) . . ?
O1D Ni2A N21D 90.21(13) . . ?
N21E Ni2A N21D 86.99(15) . . ?
O1D Ni2A N21F 89.97(14) . . ?
N21E Ni2A N21F 90.21(15) . . ?
N21D Ni2A N21F 84.97(16) . . ?
O1D Ni2A O1F 87.37(12) . . ?
N21E Ni2A O1F 95.47(13) . . ?
N21D Ni2A O1F 171.71(14) . . ?
N21F Ni2A O1F 87.10(14) . . ?
O1D Ni2A O1E 90.18(12) . . ?
N21E Ni2A O1E 89.85(13) . . ?
N21D Ni2A O1E 99.10(14) . . ?
N21F Ni2A O1E 175.92(14) . . ?
O1F Ni2A O1E 88.84(11) . . ?
C22D C232 C22E 111.4(4) . . ?
C22D C232 C22F 110.3(4) . . ?
C22E C232 C22F 110.1(4) . . ?
C22D C232 C242 108.5(4) . . ?
C22E C232 C242 108.9(4) . . ?
C22F C232 C242 107.6(4) . . ?
C232 C242 H24A 109.5 . . ?
C232 C242 H24B 109.5 . . ?
H24A C242 H24B 109.5 . . ?
C232 C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C1A O1A Ni1A 128.4(3) . . ?
O1A C1A C2A 125.1(4) . . ?
O1A C1A C6A 118.5(4) . . ?
C2A C1A C6A 116.4(4) . . ?
C3A C2A C1A 119.2(4) . . ?
C3A C2A C21A 118.0(4) . . ?
C1A C2A C21A 122.3(4) . . ?
C4A C3A C2A 124.6(4) . . ?
C4A C3A H3A 117.7 . . ?
C2A C3A H3A 117.7 . . ?
C3A C4A C5A 115.2(4) . . ?
C3A C4A C41A 124.3(4) . . ?
C5A C4A C41A 120.5(4) . . ?
C6A C5A C4A 123.2(4) . . ?
C6A C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?
C5A C6A C1A 120.5(4) . . ?
C5A C6A C61A 122.0(4) . . ?
C1A C6A C61A 117.3(4) . . ?
C21A N21A C22A 117.3(4) . . ?
C21A N21A Ni1A 126.1(3) . . ?
C22A N21A Ni1A 114.5(3) . . ?
N21A C22A C231 111.0(4) . . ?
N21A C22A H22A 109.4 . . ?
C231 C22A H22A 109.4 . . ?
N21A C22A H22B 109.4 . . ?
C231 C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
N21A C21A C2A 126.4(4) . . ?
N21A C21A H21A 116.8 . . ?
C2A C21A H21A 116.8 . . ?
C42A C41A C43A 109.2(4) . . ?
C42A C41A C4A 108.9(4) . . ?
C43A C41A C4A 111.8(4) . . ?
C42A C41A C44A 107.1(4) . . ?
C43A C41A C44A 108.2(4) . . ?
C4A C41A C44A 111.4(4) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C6A C61A N62A 114.2(3) . . ?
C6A C61A H61A 108.7 . . ?
N62A C61A H61A 108.7 . . ?
C6A C61A H61B 108.7 . . ?
N62A C61A H61B 108.7 . . ?
H61A C61A H61B 107.6 . . ?
C63A N62A C67A 111.4(3) . . ?
C63A N62A C61A 110.7(3) . . ?
C67A N62A C61A 109.9(3) . . ?
C63A N62A H62A 108.2 . . ?
C67A N62A H62A 108.2 . . ?
C61A N62A H62A 108.2 . . ?
N62A C63A C64A 111.7(4) . . ?
N62A C63A H63A 109.3 . . ?
C64A C63A H63A 109.3 . . ?
N62A C63A H63B 109.3 . . ?
C64A C63A H63B 109.3 . . ?
H63A C63A H63B 107.9 . . ?
C63A C64A C65A 110.1(4) . . ?
C63A C64A H64A 109.6 . . ?
C65A C64A H64A 109.6 . . ?
C63A C64A H64B 109.6 . . ?
C65A C64A H64B 109.6 . . ?
H64A C64A H64B 108.2 . . ?
C66A C65A C64A 110.3(4) . . ?
C66A C65A H65A 109.6 . . ?
C64A C65A H65A 109.6 . . ?
C66A C65A H65B 109.6 . . ?
C64A C65A H65B 109.6 . . ?
H65A C65A H65B 108.1 . . ?
C67A C66A C65A 111.2(4) . . ?
C67A C66A H66A 109.4 . . ?
C65A C66A H66A 109.4 . . ?
C67A C66A H66B 109.4 . . ?
C65A C66A H66B 109.4 . . ?
H66A C66A H66B 108.0 . . ?
N62A C67A C66A 111.2(4) . . ?
N62A C67A H67A 109.4 . . ?
C66A C67A H67A 109.4 . . ?
N62A C67A H67B 109.4 . . ?
C66A C67A H67B 109.4 . . ?
H67A C67A H67B 108.0 . . ?
C1B O1B Ni1A 122.2(3) . . ?
O1B C1B C2B 122.8(4) . . ?
O1B C1B C6B 119.0(4) . . ?
C2B C1B C6B 118.0(4) . . ?
C1B C2B C3B 119.0(4) . . ?
C1B C2B C21B 123.4(4) . . ?
C3B C2B C21B 117.2(4) . . ?
C4B C3B C2B 122.5(5) . . ?
C4B C3B H3B 118.7 . . ?
C2B C3B H3B 118.7 . . ?
C3B C4B C5B 117.2(4) . . ?
C3B C4B C41B 122.7(5) . . ?
C5B C4B C41B 120.1(5) . . ?
C6B C5B C4B 122.6(5) . . ?
C6B C5B H5B 118.7 . . ?
C4B C5B H5B 118.7 . . ?
C5B C6B C1B 120.3(4) . . ?
C5B C6B C61B 120.6(4) . . ?
C1B C6B C61B 119.0(4) . . ?
N21B C21B C2B 126.4(4) . . ?
N21B C21B H21B 116.8 . . ?
C2B C21B H21B 116.8 . . ?
C21B N21B C22B 119.3(4) . . ?
C21B N21B Ni1A 122.8(3) . . ?
C22B N21B Ni1A 117.7(3) . . ?
N21B C22B C231 110.5(4) . . ?
N21B C22B H22C 109.6 . . ?
C231 C22B H22C 109.6 . . ?
N21B C22B H22D 109.6 . . ?
C231 C22B H22D 109.6 . . ?
H22C C22B H22D 108.1 . . ?
C42B C41B C43B 112.7(5) . . ?
C42B C41B C44B 106.1(5) . . ?
C43B C41B C44B 108.7(5) . . ?
C42B C41B C4B 108.3(4) . . ?
C43B C41B C4B 109.0(4) . . ?
C44B C41B C4B 112.1(5) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C6B C61B N62B 111.3(3) . . ?
C6B C61B H61C 109.4 . . ?
N62B C61B H61C 109.4 . . ?
C6B C61B H61D 109.4 . . ?
N62B C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C67B N62B C61B 113.5(3) . . ?
C67B N62B C63B 111.2(3) . . ?
C61B N62B C63B 112.8(3) . . ?
C67B N62B H62B 106.3 . . ?
C61B N62B H62B 106.3 . . ?
C63B N62B H62B 106.3 . . ?
N62B C63B C64B 109.2(4) . . ?
N62B C63B H63C 109.8 . . ?
C64B C63B H63C 109.8 . . ?
N62B C63B H63D 109.8 . . ?
C64B C63B H63D 109.8 . . ?
H63C C63B H63D 108.3 . . ?
C63B C64B C65B 112.1(4) . . ?
C63B C64B H64C 109.2 . . ?
C65B C64B H64C 109.2 . . ?
C63B C64B H64D 109.2 . . ?
C65B C64B H64D 109.2 . . ?
H64C C64B H64D 107.9 . . ?
C66B C65B C64B 110.1(4) . . ?
C66B C65B H65C 109.6 . . ?
C64B C65B H65C 109.6 . . ?
C66B C65B H65D 109.6 . . ?
C64B C65B H65D 109.6 . . ?
H65C C65B H65D 108.2 . . ?
C67B C66B C65B 110.3(4) . . ?
C67B C66B H66C 109.6 . . ?
C65B C66B H66C 109.6 . . ?
C67B C66B H66D 109.6 . . ?
C65B C66B H66D 109.6 . . ?
H66C C66B H66D 108.1 . . ?
N62B C67B C66B 109.9(4) . . ?
N62B C67B H67C 109.7 . . ?
C66B C67B H67C 109.7 . . ?
N62B C67B H67D 109.7 . . ?
C66B C67B H67D 109.7 . . ?
H67C C67B H67D 108.2 . . ?
C1C O1C Ni1A 127.5(3) . . ?
O1C C1C C6C 119.0(4) . . ?
O1C C1C C2C 124.1(4) . . ?
C6C C1C C2C 116.8(4) . . ?
C5C C2C C1C 118.6(4) . . ?
C5C C2C C21C 117.3(4) . . ?
C1C C2C C21C 123.9(4) . . ?
C6C C3C C4C 122.9(4) . . ?
C6C C3C H3C 118.6 . . ?
C4C C3C H3C 118.6 . . ?
C5C C4C C3C 115.7(4) . . ?
C5C C4C C41C 122.1(4) . . ?
C3C C4C C41C 121.9(4) . . ?
C4C C5C C2C 124.9(4) . . ?
C4C C5C H5C 117.5 . . ?
C2C C5C H5C 117.5 . . ?
C3C C6C C1C 121.0(4) . . ?
C3C C6C C61C 119.4(4) . . ?
C1C C6C C61C 119.6(4) . . ?
N21C C21C C2C 127.3(4) . . ?
N21C C21C H21C 116.3 . . ?
C2C C21C H21C 116.3 . . ?
C21C N21C C22C 117.4(3) . . ?
C21C N21C Ni1A 126.6(3) . . ?
C22C N21C Ni1A 115.0(3) . . ?
N21C C22C C231 110.7(3) . . ?
N21C C22C H22E 109.5 . . ?
C231 C22C H22E 109.5 . . ?
N21C C22C H22F 109.5 . . ?
C231 C22C H22F 109.5 . . ?
H22E C22C H22F 108.1 . . ?
C43C C41C C42C 108.5(5) . . ?
C43C C41C C4C 112.4(4) . . ?
C42C C41C C4C 111.1(4) . . ?
C43C C41C C44C 107.3(4) . . ?
C42C C41C C44C 108.8(5) . . ?
C4C C41C C44C 108.6(4) . . ?
C41C C42C H42G 109.5 . . ?
C41C C42C H42H 109.5 . . ?
H42G C42C H42H 109.5 . . ?
C41C C42C H42I 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
C41C C43C H43G 109.5 . . ?
C41C C43C H43H 109.5 . . ?
H43G C43C H43H 109.5 . . ?
C41C C43C H43I 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C41C C44C H44G 109.5 . . ?
C41C C44C H44H 109.5 . . ?
H44G C44C H44H 109.5 . . ?
C41C C44C H44I 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
N62C C61C C6C 111.2(3) . . ?
N62C C61C H61E 109.4 . . ?
C6C C61C H61E 109.4 . . ?
N62C C61C H61F 109.4 . . ?
C6C C61C H61F 109.4 . . ?
H61E C61C H61F 108.0 . . ?
C61C N62C C67C 112.9(3) . . ?
C61C N62C C63C 111.0(3) . . ?
C67C N62C C63C 111.0(3) . . ?
C61C N62C H62C 107.2 . . ?
C67C N62C H62C 107.2 . . ?
C63C N62C H62C 107.2 . . ?
C64C C63C N62C 108.6(4) . . ?
C64C C63C H63E 110.0 . . ?
N62C C63C H63E 110.0 . . ?
C64C C63C H63F 110.0 . . ?
N62C C63C H63F 110.0 . . ?
H63E C63C H63F 108.4 . . ?
C63C C64C C65C 111.3(4) . . ?
C63C C64C H64E 109.4 . . ?
C65C C64C H64E 109.4 . . ?
C63C C64C H64F 109.4 . . ?
C65C C64C H64F 109.4 . . ?
H64E C64C H64F 108.0 . . ?
C66C C65C C64C 111.1(4) . . ?
C66C C65C H65E 109.4 . . ?
C64C C65C H65E 109.4 . . ?
C66C C65C H65F 109.4 . . ?
C64C C65C H65F 109.4 . . ?
H65E C65C H65F 108.0 . . ?
N62C C67C C66C 110.0(4) . . ?
N62C C67C H67E 109.7 . . ?
C66C C67C H67E 109.7 . . ?
N62C C67C H67F 109.7 . . ?
C66C C67C H67F 109.7 . . ?
H67E C67C H67F 108.2 . . ?
C67C C66C C65C 111.8(4) . . ?
C67C C66C H66E 109.3 . . ?
C65C C66C H66E 109.3 . . ?
C67C C66C H66F 109.3 . . ?
C65C C66C H66F 109.3 . . ?
H66E C66C H66F 107.9 . . ?
C1D O1D Ni2A 127.8(3) . . ?
O1D C1D C6D 119.3(4) . . ?
O1D C1D C2D 124.6(4) . . ?
C6D C1D C2D 116.0(4) . . ?
C3D C2D C1D 118.8(4) . . ?
C3D C2D C21D 118.3(4) . . ?
C1D C2D C21D 122.4(4) . . ?
C4D C3D C2D 124.3(5) . . ?
C4D C3D H3D 117.9 . . ?
C2D C3D H3D 117.9 . . ?
C3D C4D C5D 115.4(4) . . ?
C3D C4D C41D 123.2(5) . . ?
C5D C4D C41D 121.3(4) . . ?
C6D C5D C4D 123.2(4) . . ?
C6D C5D H5D 118.4 . . ?
C4D C5D H5D 118.4 . . ?
C5D C6D C1D 121.6(4) . . ?
C5D C6D C61D 122.0(4) . . ?
C1D C6D C61D 116.3(4) . . ?
N21D C21D C2D 127.1(4) . . ?
N21D C21D H21D 116.5 . . ?
C2D C21D H21D 116.5 . . ?
C21D N21D C22D 118.2(4) . . ?
C21D N21D Ni2A 125.2(3) . . ?
C22D N21D Ni2A 115.5(3) . . ?
N21D C22D C232 110.5(4) . . ?
N21D C22D H22G 109.5 . . ?
C232 C22D H22G 109.5 . . ?
N21D C22D H22H 109.5 . . ?
C232 C22D H22H 109.5 . . ?
H22G C22D H22H 108.1 . . ?
C44D C41D C4D 110.7(5) . . ?
C44D C41D C42G 123(2) . . ?
C4D C41D C42G 126(2) . . ?
C44D C41D C43D 110.3(5) . . ?
C4D C41D C43D 111.2(4) . . ?
C42G C41D C43D 50.7(16) . . ?
C44D C41D C42D 111.4(5) . . ?
C4D C41D C42D 107.1(4) . . ?
C42G C41D C42D 55.3(16) . . ?
C43D C41D C42D 105.9(5) . . ?
C44D C41D C44G 48.0(9) . . ?
C4D C41D C44G 108.5(11) . . ?
C42G C41D C44G 106.5(17) . . ?
C43D C41D C44G 67.1(10) . . ?
C42D C41D C44G 143.7(11) . . ?
C44D C41D C43G 52.7(11) . . ?
C4D C41D C43G 110.1(13) . . ?
C42G C41D C43G 102.9(17) . . ?
C43D C41D C43G 138.7(13) . . ?
C42D C41D C43G 61.4(12) . . ?
C44G C41D C43G 99.2(13) . . ?
C41D C42D H42J 109.5 . . ?
C41D C42D H42K 109.5 . . ?
H42J C42D H42K 109.5 . . ?
C41D C42D H42L 109.5 . . ?
H42J C42D H42L 109.5 . . ?
H42K C42D H42L 109.5 . . ?
C41D C43D H43J 109.5 . . ?
C41D C43D H43K 109.5 . . ?
H43J C43D H43K 109.5 . . ?
C41D C43D H43L 109.5 . . ?
H43J C43D H43L 109.5 . . ?
H43K C43D H43L 109.5 . . ?
C41D C44D H44J 109.5 . . ?
C41D C44D H44K 109.5 . . ?
H44J C44D H44K 109.5 . . ?
C41D C44D H44L 109.5 . . ?
H44J C44D H44L 109.5 . . ?
H44K C44D H44L 109.5 . . ?
C41D C42G H42M 109.5 . . ?
C41D C42G H42N 109.5 . . ?
H42M C42G H42N 109.5 . . ?
C41D C42G H42O 109.5 . . ?
H42M C42G H42O 109.5 . . ?
H42N C42G H42O 109.5 . . ?
C41D C43G H43M 109.5 . . ?
C41D C43G H43N 109.5 . . ?
H43M C43G H43N 109.5 . . ?
C41D C43G H43O 109.5 . . ?
H43M C43G H43O 109.5 . . ?
H43N C43G H43O 109.5 . . ?
C41D C44G H44M 109.5 . . ?
C41D C44G H44N 109.5 . . ?
H44M C44G H44N 109.5 . . ?
C41D C44G H44O 109.5 . . ?
H44M C44G H44O 109.5 . . ?
H44N C44G H44O 109.5 . . ?
C6D C61D N62D 114.7(4) . . ?
C6D C61D H61G 108.6 . . ?
N62D C61D H61G 108.6 . . ?
C6D C61D H61H 108.6 . . ?
N62D C61D H61H 108.6 . . ?
H61G C61D H61H 107.6 . . ?
C67D N62D C63D 111.9(3) . . ?
C67D N62D C61D 110.0(3) . . ?
C63D N62D C61D 111.1(4) . . ?
C67D N62D H62D 107.9 . . ?
C63D N62D H62D 107.9 . . ?
C61D N62D H62D 107.9 . . ?
N62D C63D C64D 111.0(4) . . ?
N62D C63D H63G 109.4 . . ?
C64D C63D H63G 109.4 . . ?
N62D C63D H63H 109.4 . . ?
C64D C63D H63H 109.4 . . ?
H63G C63D H63H 108.0 . . ?
C63D C64D C65D 111.1(4) . . ?
C63D C64D H64G 109.4 . . ?
C65D C64D H64G 109.4 . . ?
C63D C64D H64H 109.4 . . ?
C65D C64D H64H 109.4 . . ?
H64G C64D H64H 108.0 . . ?
C66D C65D C64D 109.5(4) . . ?
C66D C65D H65G 109.8 . . ?
C64D C65D H65G 109.8 . . ?
C66D C65D H65H 109.8 . . ?
C64D C65D H65H 109.8 . . ?
H65G C65D H65H 108.2 . . ?
C67D C66D C65D 111.0(4) . . ?
C67D C66D H66G 109.4 . . ?
C65D C66D H66G 109.4 . . ?
C67D C66D H66H 109.4 . . ?
C65D C66D H66H 109.4 . . ?
H66G C66D H66H 108.0 . . ?
N62D C67D C66D 111.7(4) . . ?
N62D C67D H67G 109.3 . . ?
C66D C67D H67G 109.3 . . ?
N62D C67D H67H 109.3 . . ?
C66D C67D H67H 109.3 . . ?
H67G C67D H67H 107.9 . . ?
C1E O1E Ni2A 126.9(3) . . ?
O1E C1E C6E 118.3(4) . . ?
O1E C1E C2E 123.8(4) . . ?
C6E C1E C2E 117.8(4) . . ?
C1E C2E C3E 119.2(4) . . ?
C1E C2E C21E 124.7(4) . . ?
C3E C2E C21E 115.9(4) . . ?
C4E C3E C2E 123.4(4) . . ?
C4E C3E H3E 118.3 . . ?
C2E C3E H3E 118.3 . . ?
C3E C4E C5E 116.4(4) . . ?
C3E C4E C41E 122.1(4) . . ?
C5E C4E C41E 121.5(4) . . ?
C4E C5E C6E 123.1(4) . . ?
C4E C5E H5E 118.5 . . ?
C6E C5E H5E 118.5 . . ?
C5E C6E C1E 120.2(4) . . ?
C5E C6E C61E 119.3(4) . . ?
C1E C6E C61E 120.6(4) . . ?
N21E C21E C2E 126.2(4) . . ?
N21E C21E H21E 116.9 . . ?
C2E C21E H21E 116.9 . . ?
C21E N21E C22E 117.1(4) . . ?
C21E N21E Ni2A 127.3(3) . . ?
C22E N21E Ni2A 114.6(3) . . ?
N21E C22E C232 110.3(4) . . ?
N21E C22E H22I 109.6 . . ?
C232 C22E H22I 109.6 . . ?
N21E C22E H22J 109.6 . . ?
C232 C22E H22J 109.6 . . ?
H22I C22E H22J 108.1 . . ?
C43E C41E C42E 109.0(5) . . ?
C43E C41E C44E 110.7(6) . . ?
C42E C41E C44E 106.0(5) . . ?
C43E C41E C4E 108.2(4) . . ?
C42E C41E C4E 112.2(4) . . ?
C44E C41E C4E 110.8(4) . . ?
C41E C42E H421 109.5 . . ?
C41E C42E H422 109.5 . . ?
H421 C42E H422 109.5 . . ?
C41E C42E H423 109.5 . . ?
H421 C42E H423 109.5 . . ?
H422 C42E H423 109.5 . . ?
C41E C43E H431 109.5 . . ?
C41E C43E H432 109.5 . . ?
H431 C43E H432 109.5 . . ?
C41E C43E H433 109.5 . . ?
H431 C43E H433 109.5 . . ?
H432 C43E H433 109.5 . . ?
C41E C44E H441 109.5 . . ?
C41E C44E H442 109.5 . . ?
H441 C44E H442 109.5 . . ?
C41E C44E H443 109.5 . . ?
H441 C44E H443 109.5 . . ?
H442 C44E H443 109.5 . . ?
N62E C61E C6E 111.4(4) . . ?
N62E C61E H61I 109.3 . . ?
C6E C61E H61I 109.3 . . ?
N62E C61E H61J 109.3 . . ?
C6E C61E H61J 109.3 . . ?
H61I C61E H61J 108.0 . . ?
C61E N62E C63E 112.2(4) . . ?
C61E N62E C67E 112.2(3) . . ?
C63E N62E C67E 110.2(4) . . ?
C61E N62E H62E 107.3 . . ?
C63E N62E H62E 107.3 . . ?
C67E N62E H62E 107.3 . . ?
C64E C63E N62E 109.9(4) . . ?
C64E C63E H63I 109.7 . . ?
N62E C63E H63I 109.7 . . ?
C64E C63E H63J 109.7 . . ?
N62E C63E H63J 109.7 . . ?
H63I C63E H63J 108.2 . . ?
C63E C64E C65E 111.5(4) . . ?
C63E C64E H64I 109.3 . . ?
C65E C64E H64I 109.3 . . ?
C63E C64E H64J 109.3 . . ?
C65E C64E H64J 109.3 . . ?
H64I C64E H64J 108.0 . . ?
C64E C65E C66E 109.7(4) . . ?
C64E C65E H65I 109.7 . . ?
C66E C65E H65I 109.7 . . ?
C64E C65E H65J 109.7 . . ?
C66E C65E H65J 109.7 . . ?
H65I C65E H65J 108.2 . . ?
C65E C66E C67E 110.6(5) . . ?
C65E C66E H66I 109.5 . . ?
C67E C66E H66I 109.5 . . ?
C65E C66E H66J 109.5 . . ?
C67E C66E H66J 109.5 . . ?
H66I C66E H66J 108.1 . . ?
N62E C67E C66E 110.0(4) . . ?
N62E C67E H67I 109.7 . . ?
C66E C67E H67I 109.7 . . ?
N62E C67E H67J 109.7 . . ?
C66E C67E H67J 109.7 . . ?
H67I C67E H67J 108.2 . . ?
C1F O1F Ni2A 120.7(3) . . ?
O1F C1F C2F 124.0(4) . . ?
O1F C1F C6F 118.9(4) . . ?
C2F C1F C6F 116.9(4) . . ?
C3F C2F C1F 120.3(5) . . ?
C3F C2F C21F 117.2(5) . . ?
C1F C2F C21F 122.3(4) . . ?
C4F C3F C2F 123.0(5) . . ?
C4F C3F H3F 118.5 . . ?
C2F C3F H3F 118.5 . . ?
C3F C4F C5F 116.7(4) . . ?
C3F C4F C41F 121.2(5) . . ?
C5F C4F C41F 122.0(5) . . ?
C6F C5F C4F 121.1(5) . . ?
C6F C5F H5F 119.4 . . ?
C4F C5F H5F 119.4 . . ?
C5F C6F C1F 121.3(5) . . ?
C5F C6F C61F 120.1(4) . . ?
C1F C6F C61F 118.6(4) . . ?
N21F C21F C2F 125.8(5) . . ?
N21F C21F H21F 117.1 . . ?
C2F C21F H21F 117.1 . . ?
C21F N21F C22F 119.6(4) . . ?
C21F N21F Ni2A 123.6(3) . . ?
C22F N21F Ni2A 116.7(3) . . ?
N21F C22F C232 110.7(4) . . ?
N21F C22F H22K 109.5 . . ?
C232 C22F H22K 109.5 . . ?
N21F C22F H22L 109.5 . . ?
C232 C22F H22L 109.5 . . ?
H22K C22F H22L 108.1 . . ?
C42F C41F C4F 110.1(4) . . ?
C42F C41F C43F 112.2(5) . . ?
C4F C41F C43F 111.6(5) . . ?
C42F C41F C44F 106.5(6) . . ?
C4F C41F C44F 109.4(5) . . ?
C43F C41F C44F 106.8(5) . . ?
C41F C42F H42P 109.5 . . ?
C41F C42F H42Q 109.5 . . ?
H42P C42F H42Q 109.5 . . ?
C41F C42F H42R 109.5 . . ?
H42P C42F H42R 109.5 . . ?
H42Q C42F H42R 109.5 . . ?
C41F C43F H43P 109.5 . . ?
C41F C43F H43Q 109.5 . . ?
H43P C43F H43Q 109.5 . . ?
C41F C43F H43R 109.5 . . ?
H43P C43F H43R 109.5 . . ?
H43Q C43F H43R 109.5 . . ?
C41F C44F H44P 109.5 . . ?
C41F C44F H44Q 109.5 . . ?
H44P C44F H44Q 109.5 . . ?
C41F C44F H44R 109.5 . . ?
H44P C44F H44R 109.5 . . ?
H44Q C44F H44R 109.5 . . ?
N62F C61F C6F 110.4(4) . . ?
N62F C61F H61K 109.6 . . ?
C6F C61F H61K 109.6 . . ?
N62F C61F H61L 109.6 . . ?
C6F C61F H61L 109.6 . . ?
H61K C61F H61L 108.1 . . ?
C63F N62F C61F 112.9(4) . . ?
C63F N62F C67F 111.3(4) . . ?
C61F N62F C67F 113.2(4) . . ?
C63F N62F H62F 106.3 . . ?
C61F N62F H62F 106.3 . . ?
C67F N62F H62F 106.3 . . ?
N62F C63F C64F 110.6(4) . . ?
N62F C63F H63K 109.5 . . ?
C64F C63F H63K 109.5 . . ?
N62F C63F H63L 109.5 . . ?
C64F C63F H63L 109.5 . . ?
H63K C63F H63L 108.1 . . ?
C63F C64F C65F 111.4(5) . . ?
C63F C64F H64K 109.3 . . ?
C65F C64F H64K 109.3 . . ?
C63F C64F H64L 109.3 . . ?
C65F C64F H64L 109.3 . . ?
H64K C64F H64L 108.0 . . ?
C66F C65F C64F 109.9(5) . . ?
C66F C65F H65K 109.7 . . ?
C64F C65F H65K 109.7 . . ?
C66F C65F H65L 109.7 . . ?
C64F C65F H65L 109.7 . . ?
H65K C65F H65L 108.2 . . ?
C67F C66F C65F 110.5(5) . . ?
C67F C66F H66K 109.6 . . ?
C65F C66F H66K 109.6 . . ?
C67F C66F H66L 109.6 . . ?
C65F C66F H66L 109.6 . . ?
H66K C66F H66L 108.1 . . ?
C66F C67F N62F 110.0(4) . . ?
C66F C67F H67K 109.7 . . ?
N62F C67F H67K 109.7 . . ?
C66F C67F H67L 109.7 . . ?
N62F C67F H67L 109.7 . . ?
H67K C67F H67L 108.2 . . ?
O1A Ni1A N21C 176.85(13) . . ?
O1A Ni1A O1B 87.24(11) . . ?
N21C Ni1A O1B 95.83(12) . . ?
O1A Ni1A N21A 89.23(12) . . ?
N21C Ni1A N21A 87.64(13) . . ?
O1B Ni1A N21A 171.67(13) . . ?
O1A Ni1A O1C 91.08(11) . . ?
N21C Ni1A O1C 89.78(12) . . ?
O1B Ni1A O1C 86.92(11) . . ?
N21A Ni1A O1C 100.69(13) . . ?
O1A Ni1A N21B 89.70(12) . . ?
N21C Ni1A N21B 89.74(13) . . ?
O1B Ni1A N21B 87.44(13) . . ?
N21A Ni1A N21B 85.00(15) . . ?
O1C Ni1A N21B 174.26(13) . . ?
C241 C231 C22C 108.4(4) . . ?
C241 C231 C22B 109.1(4) . . ?
C22C C231 C22B 110.7(4) . . ?
C241 C231 C22A 107.7(4) . . ?
C22C C231 C22A 110.4(4) . . ?
C22B C231 C22A 110.4(4) . . ?
C231 C241 H24D 109.5 . . ?
C231 C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?
C231 C241 H24F 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 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
Ni2A O1D 2.025(3) . ?
Ni2A N21E 2.033(4) . ?
Ni2A N21D 2.043(4) . ?
Ni2A N21F 2.053(4) . ?
Ni2A O1F 2.059(3) . ?
Ni2A O1E 2.059(3) . ?
C232 C22D 1.533(7) . ?
C232 C22E 1.538(6) . ?
C232 C22F 1.546(7) . ?
C232 C242 1.553(6) . ?
C242 H24A 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
O1A C1A 1.291(5) . ?
O1A Ni1A 2.029(3) . ?
C1A C2A 1.417(6) . ?
C1A C6A 1.427(5) . ?
C2A C3A 1.394(6) . ?
C2A C21A 1.453(6) . ?
C3A C4A 1.375(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.390(6) . ?
C4A C41A 1.537(6) . ?
C5A C6A 1.382(6) . ?
C5A H5A 0.9500 . ?
C6A C61A 1.498(6) . ?
N21A C21A 1.286(5) . ?
N21A C22A 1.481(5) . ?
N21A Ni1A 2.052(4) . ?
C22A C231 1.549(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C21A H21A 0.9500 . ?
C41A C42A 1.526(6) . ?
C41A C43A 1.528(6) . ?
C41A C44A 1.538(7) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C61A N62A 1.513(5) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
N62A C63A 1.500(5) . ?
N62A C67A 1.503(5) . ?
N62A H62A 0.9300 . ?
C63A C64A 1.516(6) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.537(7) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A C66A 1.521(6) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.519(6) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
O1B C1B 1.336(5) . ?
O1B Ni1A 2.045(3) . ?
C1B C2B 1.413(6) . ?
C1B C6B 1.414(6) . ?
C2B C3B 1.420(6) . ?
C2B C21B 1.446(6) . ?
C3B C4B 1.373(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.396(7) . ?
C4B C41B 1.548(6) . ?
C5B C6B 1.379(6) . ?
C5B H5B 0.9500 . ?
C6B C61B 1.500(6) . ?
C21B N21B 1.274(5) . ?
C21B H21B 0.9500 . ?
N21B C22B 1.466(5) . ?
N21B Ni1A 2.056(4) . ?
C22B C231 1.543(6) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C41B C42B 1.510(7) . ?
C41B C43B 1.521(7) . ?
C41B C44B 1.533(8) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C61B N62B 1.501(5) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
N62B C67B 1.481(5) . ?
N62B C63B 1.508(5) . ?
N62B H62B 0.9300 . ?
C63B C64B 1.521(6) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.522(6) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B C66B 1.516(7) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B C67B 1.513(7) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
O1C C1C 1.321(5) . ?
O1C Ni1A 2.053(3) . ?
C1C C6C 1.430(6) . ?
C1C C2C 1.432(5) . ?
C2C C5C 1.415(6) . ?
C2C C21C 1.435(6) . ?
C3C C6C 1.389(6) . ?
C3C C4C 1.401(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.373(6) . ?
C4C C41C 1.527(6) . ?
C5C H5C 0.9500 . ?
C6C C61C 1.505(5) . ?
C21C N21C 1.281(5) . ?
C21C H21C 0.9500 . ?
N21C C22C 1.472(5) . ?
N21C Ni1A 2.035(3) . ?
C22C C231 1.541(6) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C41C C43C 1.503(6) . ?
C41C C42C 1.517(7) . ?
C41C C44C 1.533(7) . ?
C42C H42G 0.9800 . ?
C42C H42H 0.9800 . ?
C42C H42I 0.9800 . ?
C43C H43G 0.9800 . ?
C43C H43H 0.9800 . ?
C43C H43I 0.9800 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C61C N62C 1.492(5) . ?
C61C H61E 0.9900 . ?
C61C H61F 0.9900 . ?
N62C C67C 1.492(6) . ?
N62C C63C 1.522(5) . ?
N62C H62C 0.9300 . ?
C63C C64C 1.522(7) . ?
C63C H63E 0.9900 . ?
C63C H63F 0.9900 . ?
C64C C65C 1.537(7) . ?
C64C H64E 0.9900 . ?
C64C H64F 0.9900 . ?
C65C C66C 1.516(6) . ?
C65C H65E 0.9900 . ?
C65C H65F 0.9900 . ?
C67C C66C 1.510(6) . ?
C67C H67E 0.9900 . ?
C67C H67F 0.9900 . ?
C66C H66E 0.9900 . ?
C66C H66F 0.9900 . ?
O1D C1D 1.297(5) . ?
C1D C6D 1.417(6) . ?
C1D C2D 1.441(6) . ?
C2D C3D 1.406(6) . ?
C2D C21D 1.449(6) . ?
C3D C4D 1.383(7) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.394(6) . ?
C4D C41D 1.522(7) . ?
C5D C6D 1.376(6) . ?
C5D H5D 0.9500 . ?
C6D C61D 1.504(6) . ?
C21D N21D 1.291(5) . ?
C21D H21D 0.9500 . ?
N21D C22D 1.464(6) . ?
C22D H22G 0.9900 . ?
C22D H22H 0.9900 . ?
C41D C44D 1.491(7) . ?
C41D C42G 1.535(12) . ?
C41D C43D 1.554(7) . ?
C41D C42D 1.558(7) . ?
C41D C44G 1.583(12) . ?
C41D C43G 1.585(12) . ?
C42D H42J 0.9800 . ?
C42D H42K 0.9800 . ?
C42D H42L 0.9800 . ?
C43D H43J 0.9800 . ?
C43D H43K 0.9800 . ?
C43D H43L 0.9800 . ?
C44D H44J 0.9800 . ?
C44D H44K 0.9800 . ?
C44D H44L 0.9800 . ?
C42G H42M 0.9800 . ?
C42G H42N 0.9800 . ?
C42G H42O 0.9800 . ?
C43G H43M 0.9800 . ?
C43G H43N 0.9800 . ?
C43G H43O 0.9800 . ?
C44G H44M 0.9800 . ?
C44G H44N 0.9800 . ?
C44G H44O 0.9800 . ?
C61D N62D 1.507(5) . ?
C61D H61G 0.9900 . ?
C61D H61H 0.9900 . ?
N62D C67D 1.491(5) . ?
N62D C63D 1.504(6) . ?
N62D H62D 0.9300 . ?
C63D C64D 1.528(6) . ?
C63D H63G 0.9900 . ?
C63D H63H 0.9900 . ?
C64D C65D 1.546(6) . ?
C64D H64G 0.9900 . ?
C64D H64H 0.9900 . ?
C65D C66D 1.535(6) . ?
C65D H65G 0.9900 . ?
C65D H65H 0.9900 . ?
C66D C67D 1.516(6) . ?
C66D H66G 0.9900 . ?
C66D H66H 0.9900 . ?
C67D H67G 0.9900 . ?
C67D H67H 0.9900 . ?
O1E C1E 1.333(5) . ?
C1E C6E 1.414(6) . ?
C1E C2E 1.419(6) . ?
C2E C3E 1.422(6) . ?
C2E C21E 1.453(6) . ?
C3E C4E 1.376(6) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.397(6) . ?
C4E C41E 1.539(6) . ?
C5E C6E 1.399(6) . ?
C5E H5E 0.9500 . ?
C6E C61E 1.501(6) . ?
C21E N21E 1.276(5) . ?
C21E H21E 0.9500 . ?
N21E C22E 1.460(6) . ?
C22E H22I 0.9900 . ?
C22E H22J 0.9900 . ?
C41E C43E 1.497(6) . ?
C41E C42E 1.523(6) . ?
C41E C44E 1.527(6) . ?
C42E H421 0.9800 . ?
C42E H422 0.9800 . ?
C42E H423 0.9800 . ?
C43E H431 0.9800 . ?
C43E H432 0.9800 . ?
C43E H433 0.9800 . ?
C44E H441 0.9800 . ?
C44E H442 0.9800 . ?
C44E H443 0.9800 . ?
C61E N62E 1.500(6) . ?
C61E H61I 0.9900 . ?
C61E H61J 0.9900 . ?
N62E C63E 1.504(6) . ?
N62E C67E 1.510(5) . ?
N62E H62E 0.9300 . ?
C63E C64E 1.502(7) . ?
C63E H63I 0.9900 . ?
C63E H63J 0.9900 . ?
C64E C65E 1.515(7) . ?
C64E H64I 0.9900 . ?
C64E H64J 0.9900 . ?
C65E C66E 1.515(8) . ?
C65E H65I 0.9900 . ?
C65E H65J 0.9900 . ?
C66E C67E 1.525(7) . ?
C66E H66I 0.9900 . ?
C66E H66J 0.9900 . ?
C67E H67I 0.9900 . ?
C67E H67J 0.9900 . ?
O1F C1F 1.317(5) . ?
C1F C2F 1.417(6) . ?
C1F C6F 1.425(6) . ?
C2F C3F 1.395(6) . ?
C2F C21F 1.457(7) . ?
C3F C4F 1.379(7) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.436(7) . ?
C4F C41F 1.528(6) . ?
C5F C6F 1.379(6) . ?
C5F H5F 0.9500 . ?
C6F C61F 1.510(7) . ?
C21F N21F 1.264(6) . ?
C21F H21F 0.9500 . ?
N21F C22F 1.481(6) . ?
C22F H22K 0.9900 . ?
C22F H22L 0.9900 . ?
C41F C42F 1.500(7) . ?
C41F C43F 1.537(8) . ?
C41F C44F 1.564(9) . ?
C42F H42P 0.9800 . ?
C42F H42Q 0.9800 . ?
C42F H42R 0.9800 . ?
C43F H43P 0.9800 . ?
C43F H43Q 0.9800 . ?
C43F H43R 0.9800 . ?
C44F H44P 0.9800 . ?
C44F H44Q 0.9800 . ?
C44F H44R 0.9800 . ?
C61F N62F 1.496(5) . ?
C61F H61K 0.9900 . ?
C61F H61L 0.9900 . ?
N62F C63F 1.482(6) . ?
N62F C67F 1.507(6) . ?
N62F H62F 0.9300 . ?
C63F C64F 1.521(6) . ?
C63F H63K 0.9900 . ?
C63F H63L 0.9900 . ?
C64F C65F 1.525(7) . ?
C64F H64K 0.9900 . ?
C64F H64L 0.9900 . ?
C65F C66F 1.517(8) . ?
C65F H65K 0.9900 . ?
C65F H65L 0.9900 . ?
C66F C67F 1.503(7) . ?
C66F H66K 0.9900 . ?
C66F H66L 0.9900 . ?
C67F H67K 0.9900 . ?
C67F H67L 0.9900 . ?
C231 C241 1.534(6) . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
