#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316276.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_4316276
loop_
_publ_author_name
'Lei Chu'
'Kenneth I. Hardcastle'
'Cora E. MacBeth'
_publ_contact_author_address
;
Department of Chemistry 
Emory University             
1515 Dickey Drive 
Atlanta, GA 30306
;
_publ_contact_author_email       cmacbet@emory.edu
_publ_contact_author_name        'Cora E. MacBeth'
_publ_contact_author_phone       404-727-7033
_publ_section_title
;
 Transition Metal Complexes Supported by a Neutral Tetraamine Ligand
 Containing N,N-dimethylaniline Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7521
_journal_page_last               7529
_journal_paper_doi               10.1021/ic1008347
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C50 H53 B Cl N5 Ni'
_chemical_formula_weight         828.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.055(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5069(17)
_cell_length_b                   18.029(2)
_cell_length_c                   19.301(3)
_cell_measurement_reflns_used    1419
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16.94
_cell_measurement_theta_min      2.26
_cell_volume                     4327.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.2141
_diffrn_reflns_av_sigmaI/netI    0.1621
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60714
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0670
_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)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                4313
_reflns_number_total             9157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008347_si_007.cif
_cod_data_source_block           lc2_090s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2788(4) 0.1471(3) 0.3703(2) 0.0257(12) Uani 1 1 d . . .
C1 C 0.7384(3) 0.2066(2) 0.4750(2) 0.0268(10) Uani 1 1 d . . .
C2 C 0.6755(3) 0.1603(2) 0.4302(2) 0.0332(11) Uani 1 1 d . . .
H2 H 0.6303 0.1810 0.3925 0.040 Uiso 1 1 calc R . .
C3 C 0.6778(3) 0.0848(2) 0.4399(2) 0.0349(11) Uani 1 1 d . . .
H3 H 0.6355 0.0534 0.4083 0.042 Uiso 1 1 calc R . .
C4 C 0.7410(3) 0.0547(2) 0.4951(2) 0.0381(12) Uani 1 1 d . . .
H4 H 0.7408 0.0026 0.5024 0.046 Uiso 1 1 calc R . .
C5 C 0.8049(3) 0.0996(2) 0.5401(2) 0.0338(11) Uani 1 1 d . . .
H5 H 0.8483 0.0785 0.5784 0.041 Uiso 1 1 calc R . .
C6 C 0.8057(3) 0.1753(2) 0.5293(2) 0.0273(10) Uani 1 1 d . . .
C7 C 0.9855(4) 0.1896(3) 0.5900(3) 0.0501(14) Uani 1 1 d . . .
H7A H 0.9779 0.1464 0.6200 0.075 Uiso 1 1 calc R . .
H7B H 1.0347 0.2254 0.6146 0.075 Uiso 1 1 calc R . .
H7C H 1.0144 0.1737 0.5472 0.075 Uiso 1 1 calc R . .
C8 C 0.8336(4) 0.2414(3) 0.6392(2) 0.0518(15) Uani 1 1 d . . .
H8A H 0.7597 0.2597 0.6295 0.078 Uiso 1 1 calc R . .
H8B H 0.8779 0.2794 0.6648 0.078 Uiso 1 1 calc R . .
H8C H 0.8339 0.1962 0.6673 0.078 Uiso 1 1 calc R . .
C9 C 0.6601(3) 0.3245(2) 0.5096(2) 0.0264(10) Uani 1 1 d . . .
C10 C 0.5581(4) 0.2969(3) 0.5144(2) 0.0382(12) Uani 1 1 d . . .
H18 H 0.5375 0.2504 0.4940 0.046 Uiso 1 1 calc R . .
C11 C 0.4862(4) 0.3369(3) 0.5490(3) 0.0534(15) Uani 1 1 d . . .
H19 H 0.4154 0.3187 0.5514 0.064 Uiso 1 1 calc R . .
C12 C 0.5172(4) 0.4033(3) 0.5800(3) 0.0693(19) Uani 1 1 d . . .
H20 H 0.4676 0.4313 0.6033 0.083 Uiso 1 1 calc R . .
C13 C 0.6202(4) 0.4291(3) 0.5773(3) 0.0577(16) Uani 1 1 d . . .
H21 H 0.6412 0.4748 0.5991 0.069 Uiso 1 1 calc R . .
C14 C 0.6936(4) 0.3895(2) 0.5433(2) 0.0327(11) Uani 1 1 d . . .
C15 C 0.8496(4) 0.4423(3) 0.6126(2) 0.0483(14) Uani 1 1 d . . .
H23A H 0.8169 0.4903 0.6213 0.073 Uiso 1 1 calc R . .
H23B H 0.9277 0.4482 0.6138 0.073 Uiso 1 1 calc R . .
H23C H 0.8335 0.4069 0.6486 0.073 Uiso 1 1 calc R . .
C16 C 0.8095(4) 0.4755(2) 0.4916(2) 0.0462(13) Uani 1 1 d . . .
H24A H 0.7794 0.4587 0.4454 0.069 Uiso 1 1 calc R . .
H24B H 0.8845 0.4907 0.4900 0.069 Uiso 1 1 calc R . .
H24C H 0.7678 0.5177 0.5060 0.069 Uiso 1 1 calc R . .
C17 C 0.7244(3) 0.3127(2) 0.3955(2) 0.0240(10) Uani 1 1 d . . .
C18 C 0.6236(3) 0.3199(2) 0.3573(2) 0.0321(11) Uani 1 1 d . . .
H10 H 0.5605 0.3099 0.3790 0.039 Uiso 1 1 calc R . .
C19 C 0.6149(4) 0.3414(2) 0.2883(2) 0.0405(13) Uani 1 1 d . . .
H11 H 0.5462 0.3463 0.2626 0.049 Uiso 1 1 calc R . .
C20 C 0.7069(4) 0.3558(2) 0.2568(2) 0.0419(13) Uani 1 1 d . . .
H12 H 0.7015 0.3688 0.2089 0.050 Uiso 1 1 calc R . .
C21 C 0.8062(4) 0.3513(2) 0.2945(2) 0.0406(12) Uani 1 1 d . . .
H13 H 0.8688 0.3627 0.2727 0.049 Uiso 1 1 calc R . .
C22 C 0.8158(3) 0.3304(2) 0.3640(2) 0.0270(10) Uani 1 1 d . . .
C23 C 0.9931(4) 0.3870(3) 0.3871(2) 0.0521(14) Uani 1 1 d . . .
H16A H 1.0177 0.3761 0.3416 0.078 Uiso 1 1 calc R . .
H16B H 1.0553 0.3899 0.4224 0.078 Uiso 1 1 calc R . .
H16C H 0.9549 0.4346 0.3848 0.078 Uiso 1 1 calc R . .
C24 C 0.9707(4) 0.2533(3) 0.3954(2) 0.0450(13) Uani 1 1 d . . .
H15A H 0.9222 0.2135 0.4069 0.068 Uiso 1 1 calc R . .
H15B H 1.0385 0.2496 0.4258 0.068 Uiso 1 1 calc R . .
H15C H 0.9851 0.2485 0.3467 0.068 Uiso 1 1 calc R . .
C25 C 0.3743(3) 0.1117(2) 0.3281(2) 0.0250(10) Uani 1 1 d . . .
C26 C 0.3941(3) 0.0347(2) 0.3258(2) 0.0260(10) Uani 1 1 d . . .
H26 H 0.3494 0.0020 0.3485 0.031 Uiso 1 1 calc R . .
C27 C 0.4762(3) 0.0049(2) 0.2916(2) 0.0328(11) Uani 1 1 d . . .
H27 H 0.4865 -0.0473 0.2916 0.039 Uiso 1 1 calc R . .
C28 C 0.5431(3) 0.0497(3) 0.2576(2) 0.0347(12) Uani 1 1 d . . .
H28 H 0.5987 0.0289 0.2338 0.042 Uiso 1 1 calc R . .
C29 C 0.5276(3) 0.1248(3) 0.2589(2) 0.0354(12) Uani 1 1 d . . .
H29 H 0.5734 0.1567 0.2362 0.043 Uiso 1 1 calc R . .
C30 C 0.4450(3) 0.1551(2) 0.2933(2) 0.0295(11) Uani 1 1 d . . .
H30 H 0.4363 0.2074 0.2932 0.035 Uiso 1 1 calc R . .
C31 C 0.1695(3) 0.0947(2) 0.3576(2) 0.0273(11) Uani 1 1 d . . .
C32 C 0.1393(4) 0.0597(2) 0.2932(2) 0.0385(12) Uani 1 1 d . . .
H32 H 0.1854 0.0643 0.2573 0.046 Uiso 1 1 calc R . .
C33 C 0.0459(4) 0.0192(3) 0.2798(3) 0.0441(13) Uani 1 1 d . . .
H33 H 0.0294 -0.0039 0.2357 0.053 Uiso 1 1 calc R . .
C34 C -0.0239(4) 0.0122(2) 0.3306(3) 0.0416(13) Uani 1 1 d . . .
H34 H -0.0894 -0.0144 0.3214 0.050 Uiso 1 1 calc R . .
C35 C 0.0031(3) 0.0443(2) 0.3946(3) 0.0390(12) Uani 1 1 d . . .
H35 H -0.0430 0.0388 0.4304 0.047 Uiso 1 1 calc R . .
C36 C 0.0980(3) 0.0849(2) 0.4071(2) 0.0325(11) Uani 1 1 d . . .
H36 H 0.1145 0.1068 0.4517 0.039 Uiso 1 1 calc R . .
C37 C 0.2523(3) 0.2302(2) 0.3393(2) 0.0259(10) Uani 1 1 d . . .
C38 C 0.1787(3) 0.2450(3) 0.2808(2) 0.0340(11) Uani 1 1 d . . .
H38 H 0.1360 0.2054 0.2604 0.041 Uiso 1 1 calc R . .
C39 C 0.1660(4) 0.3159(3) 0.2513(2) 0.0434(13) Uani 1 1 d . . .
H39 H 0.1144 0.3238 0.2123 0.052 Uiso 1 1 calc R . .
C40 C 0.2280(4) 0.3739(3) 0.2786(3) 0.0467(14) Uani 1 1 d . . .
H40 H 0.2208 0.4219 0.2582 0.056 Uiso 1 1 calc R . .
C41 C 0.3003(4) 0.3615(3) 0.3358(3) 0.0470(14) Uani 1 1 d . . .
H41 H 0.3433 0.4012 0.3553 0.056 Uiso 1 1 calc R . .
C42 C 0.3114(3) 0.2917(2) 0.3654(2) 0.0358(12) Uani 1 1 d . . .
H42 H 0.3617 0.2853 0.4054 0.043 Uiso 1 1 calc R . .
C43 C 0.3194(3) 0.1508(2) 0.4536(2) 0.0249(10) Uani 1 1 d . . .
C44 C 0.2656(3) 0.1942(2) 0.4995(2) 0.0335(11) Uani 1 1 d . . .
H44 H 0.2070 0.2239 0.4806 0.040 Uiso 1 1 calc R . .
C45 C 0.2935(3) 0.1959(3) 0.5708(2) 0.0392(12) Uani 1 1 d . . .
H45 H 0.2536 0.2254 0.5998 0.047 Uiso 1 1 calc R . .
C46 C 0.3799(4) 0.1541(3) 0.5996(2) 0.0427(13) Uani 1 1 d . . .
H46 H 0.3998 0.1546 0.6485 0.051 Uiso 1 1 calc R . .
C47 C 0.4371(4) 0.1118(3) 0.5564(2) 0.0371(12) Uani 1 1 d . . .
H47 H 0.4972 0.0834 0.5755 0.045 Uiso 1 1 calc R . .
C48 C 0.4067(3) 0.1110(2) 0.4858(2) 0.0284(11) Uani 1 1 d . . .
H48 H 0.4475 0.0816 0.4572 0.034 Uiso 1 1 calc R . .
C1S C 0.8045(5) 0.0891(4) 0.1950(3) 0.0710(18) Uiso 1 1 d . . .
C2S C 0.8313(5) 0.1559(4) 0.2361(4) 0.107(2) Uiso 1 1 d . . .
H2S1 H 0.7970 0.1537 0.2794 0.161 Uiso 1 1 calc R . .
H2S2 H 0.8055 0.1997 0.2093 0.161 Uiso 1 1 calc R . .
H2S3 H 0.9095 0.1591 0.2471 0.161 Uiso 1 1 calc R . .
Cl2 Cl 1.05944(9) 0.35602(7) 0.55652(7) 0.0480(4) Uani 1 1 d . . .
N1 N 0.7374(3) 0.28788(17) 0.46845(16) 0.0243(8) Uani 1 1 d . . .
N2 N 0.8782(3) 0.22487(18) 0.57230(17) 0.0308(9) Uani 1 1 d . . .
N3 N 0.8050(3) 0.41401(19) 0.54253(18) 0.0312(9) Uani 1 1 d . . .
N4 N 0.9193(3) 0.3270(2) 0.40601(17) 0.0323(9) Uani 1 1 d . . .
N1S N 0.7875(4) 0.0349(3) 0.1653(3) 0.0884(17) Uiso 1 1 d . . .
Ni1 Ni 0.89116(4) 0.32312(3) 0.51201(3) 0.02807(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C37 B1 C43 110.6(4) . . ?
C37 B1 C25 107.7(3) . . ?
C43 B1 C25 109.7(3) . . ?
C37 B1 C31 109.6(3) . . ?
C43 B1 C31 109.5(3) . . ?
C25 B1 C31 109.7(3) . . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 N1 123.2(4) . . ?
C6 C1 N1 117.8(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 N2 122.0(4) . . ?
C1 C6 N2 118.0(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.6(4) . . ?
C10 C9 N1 122.6(4) . . ?
C14 C9 N1 116.7(4) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H18 120.1 . . ?
C9 C10 H18 120.1 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H19 120.1 . . ?
C10 C11 H19 120.1 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H20 120.0 . . ?
C13 C12 H20 120.0 . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H21 119.5 . . ?
C14 C13 H21 119.5 . . ?
C13 C14 C9 118.5(4) . . ?
C13 C14 N3 122.0(4) . . ?
C9 C14 N3 119.5(4) . . ?
N3 C15 H23A 109.5 . . ?
N3 C15 H23B 109.5 . . ?
H23A C15 H23B 109.5 . . ?
N3 C15 H23C 109.5 . . ?
H23A C15 H23C 109.5 . . ?
H23B C15 H23C 109.5 . . ?
N3 C16 H24A 109.5 . . ?
N3 C16 H24B 109.5 . . ?
H24A C16 H24B 109.5 . . ?
N3 C16 H24C 109.5 . . ?
H24A C16 H24C 109.5 . . ?
H24B C16 H24C 109.5 . . ?
C22 C17 C18 119.1(4) . . ?
C22 C17 N1 118.5(4) . . ?
C18 C17 N1 122.4(4) . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H10 119.7 . . ?
C17 C18 H10 119.7 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H11 120.3 . . ?
C20 C19 H11 120.3 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H12 119.8 . . ?
C19 C20 H12 119.8 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H13 119.7 . . ?
C22 C21 H13 119.7 . . ?
C21 C22 C17 119.7(4) . . ?
C21 C22 N4 122.1(4) . . ?
C17 C22 N4 118.2(4) . . ?
N4 C23 H16A 109.5 . . ?
N4 C23 H16B 109.5 . . ?
H16A C23 H16B 109.5 . . ?
N4 C23 H16C 109.5 . . ?
H16A C23 H16C 109.5 . . ?
H16B C23 H16C 109.5 . . ?
N4 C24 H15A 109.5 . . ?
N4 C24 H15B 109.5 . . ?
H15A C24 H15B 109.5 . . ?
N4 C24 H15C 109.5 . . ?
H15A C24 H15C 109.5 . . ?
H15B C24 H15C 109.5 . . ?
C30 C25 C26 114.3(4) . . ?
C30 C25 B1 123.3(4) . . ?
C26 C25 B1 122.4(4) . . ?
C27 C26 C25 122.5(4) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 123.1(4) . . ?
C29 C30 H30 118.5 . . ?
C25 C30 H30 118.5 . . ?
C36 C31 C32 114.8(4) . . ?
C36 C31 B1 123.5(4) . . ?
C32 C31 B1 121.6(4) . . ?
C33 C32 C31 123.0(4) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 123.1(4) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C42 C37 C38 114.5(4) . . ?
C42 C37 B1 121.1(4) . . ?
C38 C37 B1 124.0(4) . . ?
C39 C38 C37 122.4(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 118.8(4) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 123.2(4) . . ?
C41 C42 H42 118.4 . . ?
C37 C42 H42 118.4 . . ?
C48 C43 C44 114.2(4) . . ?
C48 C43 B1 124.2(4) . . ?
C44 C43 B1 121.6(4) . . ?
C45 C44 C43 123.5(4) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C43 123.7(4) . . ?
C47 C48 H48 118.1 . . ?
C43 C48 H48 118.1 . . ?
N1S C1S C2S 176.3(7) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C17 N1 C9 111.6(3) . . ?
C17 N1 C1 112.6(3) . . ?
C9 N1 C1 113.6(3) . . ?
C17 N1 Ni1 107.1(2) . . ?
C9 N1 Ni1 105.8(2) . . ?
C1 N1 Ni1 105.5(2) . . ?
C6 N2 C8 110.3(3) . . ?
C6 N2 C7 111.0(3) . . ?
C8 N2 C7 107.2(3) . . ?
C6 N2 Ni1 106.0(2) . . ?
C8 N2 Ni1 111.3(3) . . ?
C7 N2 Ni1 111.1(3) . . ?
C14 N3 C16 109.6(3) . . ?
C14 N3 C15 111.0(3) . . ?
C16 N3 C15 107.8(3) . . ?
C14 N3 Ni1 106.7(3) . . ?
C16 N3 Ni1 110.1(3) . . ?
C15 N3 Ni1 111.7(3) . . ?
C22 N4 C23 111.7(3) . . ?
C22 N4 C24 109.3(3) . . ?
C23 N4 C24 109.0(3) . . ?
C22 N4 Ni1 108.1(2) . . ?
C23 N4 Ni1 115.6(3) . . ?
C24 N4 Ni1 102.7(3) . . ?
N3 Ni1 N1 82.69(13) . . ?
N3 Ni1 N4 113.09(14) . . ?
N1 Ni1 N4 82.10(13) . . ?
N3 Ni1 N2 115.33(14) . . ?
N1 Ni1 N2 81.32(13) . . ?
N4 Ni1 N2 125.81(14) . . ?
N3 Ni1 Cl2 100.05(10) . . ?
N1 Ni1 Cl2 177.26(10) . . ?
N4 Ni1 Cl2 96.62(10) . . ?
N2 Ni1 Cl2 97.56(10) . . ?
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
B1 C37 1.634(6) . ?
B1 C43 1.636(6) . ?
B1 C25 1.644(6) . ?
B1 C31 1.659(6) . ?
C1 C2 1.384(5) . ?
C1 C6 1.393(5) . ?
C1 N1 1.471(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.466(5) . ?
C7 N2 1.492(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.490(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.382(5) . ?
C9 C14 1.384(5) . ?
C9 N1 1.471(5) . ?
C10 C11 1.379(6) . ?
C10 H18 0.9500 . ?
C11 C12 1.375(6) . ?
C11 H19 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H20 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H21 0.9500 . ?
C14 N3 1.463(5) . ?
C15 N3 1.497(5) . ?
C15 H23A 0.9800 . ?
C15 H23B 0.9800 . ?
C15 H23C 0.9800 . ?
C16 N3 1.486(5) . ?
C16 H24A 0.9800 . ?
C16 H24B 0.9800 . ?
C16 H24C 0.9800 . ?
C17 C22 1.387(5) . ?
C17 C18 1.398(5) . ?
C17 N1 1.470(5) . ?
C18 C19 1.380(6) . ?
C18 H10 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H11 0.9500 . ?
C20 C21 1.373(6) . ?
C20 H12 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H13 0.9500 . ?
C22 N4 1.455(5) . ?
C23 N4 1.493(5) . ?
C23 H16A 0.9800 . ?
C23 H16B 0.9800 . ?
C23 H16C 0.9800 . ?
C24 N4 1.500(5) . ?
C24 H15A 0.9800 . ?
C24 H15B 0.9800 . ?
C24 H15C 0.9800 . ?
C25 C30 1.403(5) . ?
C25 C26 1.413(5) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.387(6) . ?
C31 C32 1.410(6) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.397(6) . ?
C37 C38 1.405(5) . ?
C38 C39 1.402(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.397(5) . ?
C43 C44 1.404(5) . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C1S N1S 1.141(7) . ?
C1S C2S 1.461(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
Cl2 Ni1 2.2667(13) . ?
N1 Ni1 2.114(3) . ?
N2 Ni1 2.135(3) . ?
N3 Ni1 2.080(3) . ?
N4 Ni1 2.114(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(7) . . . . ?
N1 C1 C2 C3 -178.4(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 2.9(7) . . . . ?
C4 C5 C6 N2 -175.2(4) . . . . ?
C2 C1 C6 C5 -3.3(6) . . . . ?
N1 C1 C6 C5 176.2(4) . . . . ?
C2 C1 C6 N2 174.9(4) . . . . ?
N1 C1 C6 N2 -5.6(6) . . . . ?
C14 C9 C10 C11 4.6(7) . . . . ?
N1 C9 C10 C11 -174.6(4) . . . . ?
C9 C10 C11 C12 -1.6(8) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C13 C14 C9 2.5(8) . . . . ?
C12 C13 C14 N3 -177.0(5) . . . . ?
C10 C9 C14 C13 -4.9(7) . . . . ?
N1 C9 C14 C13 174.2(4) . . . . ?
C10 C9 C14 N3 174.6(4) . . . . ?
N1 C9 C14 N3 -6.3(6) . . . . ?
C22 C17 C18 C19 2.6(6) . . . . ?
N1 C17 C18 C19 -178.2(4) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C21 -2.3(7) . . . . ?
C19 C20 C21 C22 1.8(7) . . . . ?
C20 C21 C22 C17 1.0(7) . . . . ?
C20 C21 C22 N4 -178.3(4) . . . . ?
C18 C17 C22 C21 -3.2(6) . . . . ?
N1 C17 C22 C21 177.7(4) . . . . ?
C18 C17 C22 N4 176.1(4) . . . . ?
N1 C17 C22 N4 -3.0(5) . . . . ?
C37 B1 C25 C30 21.9(5) . . . . ?
C43 B1 C25 C30 -98.5(4) . . . . ?
C31 B1 C25 C30 141.2(4) . . . . ?
C37 B1 C25 C26 -160.1(4) . . . . ?
C43 B1 C25 C26 79.4(5) . . . . ?
C31 B1 C25 C26 -40.9(5) . . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
B1 C25 C26 C27 -178.4(4) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C25 0.1(6) . . . . ?
C26 C25 C30 C29 0.4(6) . . . . ?
B1 C25 C30 C29 178.5(4) . . . . ?
C37 B1 C31 C36 -94.5(5) . . . . ?
C43 B1 C31 C36 26.9(5) . . . . ?
C25 B1 C31 C36 147.4(4) . . . . ?
C37 B1 C31 C32 81.8(5) . . . . ?
C43 B1 C31 C32 -156.7(4) . . . . ?
C25 B1 C31 C32 -36.3(5) . . . . ?
C36 C31 C32 C33 0.3(6) . . . . ?
B1 C31 C32 C33 -176.3(4) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 C35 -1.8(7) . . . . ?
C33 C34 C35 C36 1.7(7) . . . . ?
C32 C31 C36 C35 -0.5(6) . . . . ?
B1 C31 C36 C35 176.1(4) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C43 B1 C37 C42 33.8(5) . . . . ?
C25 B1 C37 C42 -86.1(5) . . . . ?
C31 B1 C37 C42 154.6(4) . . . . ?
C43 B1 C37 C38 -153.5(4) . . . . ?
C25 B1 C37 C38 86.6(5) . . . . ?
C31 B1 C37 C38 -32.7(5) . . . . ?
C42 C37 C38 C39 -0.1(6) . . . . ?
B1 C37 C38 C39 -173.2(4) . . . . ?
C37 C38 C39 C40 1.3(7) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 C41 C42 C37 0.8(7) . . . . ?
C38 C37 C42 C41 -0.9(6) . . . . ?
B1 C37 C42 C41 172.4(4) . . . . ?
C37 B1 C43 C48 -135.9(4) . . . . ?
C25 B1 C43 C48 -17.2(5) . . . . ?
C31 B1 C43 C48 103.2(4) . . . . ?
C37 B1 C43 C44 45.8(5) . . . . ?
C25 B1 C43 C44 164.5(4) . . . . ?
C31 B1 C43 C44 -75.1(5) . . . . ?
C48 C43 C44 C45 -2.1(6) . . . . ?
B1 C43 C44 C45 176.3(4) . . . . ?
C43 C44 C45 C46 1.2(7) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C48 -0.8(7) . . . . ?
C46 C47 C48 C43 -0.3(7) . . . . ?
C44 C43 C48 C47 1.6(6) . . . . ?
B1 C43 C48 C47 -176.8(4) . . . . ?
C22 C17 N1 C9 134.9(4) . . . . ?
C18 C17 N1 C9 -44.2(5) . . . . ?
C22 C17 N1 C1 -95.9(4) . . . . ?
C18 C17 N1 C1 84.9(5) . . . . ?
C22 C17 N1 Ni1 19.5(4) . . . . ?
C18 C17 N1 Ni1 -159.6(3) . . . . ?
C10 C9 N1 C17 87.5(5) . . . . ?
C14 C9 N1 C17 -91.7(4) . . . . ?
C10 C9 N1 C1 -41.1(5) . . . . ?
C14 C9 N1 C1 139.7(4) . . . . ?
C10 C9 N1 Ni1 -156.4(3) . . . . ?
C14 C9 N1 Ni1 24.5(4) . . . . ?
C2 C1 N1 C17 -36.3(5) . . . . ?
C6 C1 N1 C17 144.2(4) . . . . ?
C2 C1 N1 C9 91.9(5) . . . . ?
C6 C1 N1 C9 -87.7(4) . . . . ?
C2 C1 N1 Ni1 -152.7(4) . . . . ?
C6 C1 N1 Ni1 27.8(4) . . . . ?
C5 C6 N2 C8 -80.9(5) . . . . ?
C1 C6 N2 C8 101.0(4) . . . . ?
C5 C6 N2 C7 37.8(5) . . . . ?
C1 C6 N2 C7 -140.4(4) . . . . ?
C5 C6 N2 Ni1 158.6(3) . . . . ?
C1 C6 N2 Ni1 -19.6(4) . . . . ?
C13 C14 N3 C16 -77.3(5) . . . . ?
C9 C14 N3 C16 103.2(5) . . . . ?
C13 C14 N3 C15 41.7(6) . . . . ?
C9 C14 N3 C15 -137.8(4) . . . . ?
C13 C14 N3 Ni1 163.5(4) . . . . ?
C9 C14 N3 Ni1 -15.9(5) . . . . ?
C21 C22 N4 C23 35.7(5) . . . . ?
C17 C22 N4 C23 -143.5(4) . . . . ?
C21 C22 N4 C24 -84.9(5) . . . . ?
C17 C22 N4 C24 95.8(4) . . . . ?
C21 C22 N4 Ni1 164.0(3) . . . . ?
C17 C22 N4 Ni1 -15.3(4) . . . . ?
C14 N3 Ni1 N1 22.5(3) . . . . ?
C16 N3 Ni1 N1 -96.3(3) . . . . ?
C15 N3 Ni1 N1 144.0(3) . . . . ?
C14 N3 Ni1 N4 100.7(3) . . . . ?
C16 N3 Ni1 N4 -18.1(3) . . . . ?
C15 N3 Ni1 N4 -137.9(3) . . . . ?
C14 N3 Ni1 N2 -54.2(3) . . . . ?
C16 N3 Ni1 N2 -173.0(3) . . . . ?
C15 N3 Ni1 N2 67.2(3) . . . . ?
C14 N3 Ni1 Cl2 -157.6(2) . . . . ?
C16 N3 Ni1 Cl2 83.6(3) . . . . ?
C15 N3 Ni1 Cl2 -36.2(3) . . . . ?
C17 N1 Ni1 N3 93.7(2) . . . . ?
C9 N1 Ni1 N3 -25.5(2) . . . . ?
C1 N1 Ni1 N3 -146.2(3) . . . . ?
C17 N1 Ni1 N4 -21.0(2) . . . . ?
C9 N1 Ni1 N4 -140.2(3) . . . . ?
C1 N1 Ni1 N4 99.1(3) . . . . ?
C17 N1 Ni1 N2 -149.2(3) . . . . ?
C9 N1 Ni1 N2 91.6(2) . . . . ?
C1 N1 Ni1 N2 -29.1(2) . . . . ?
C17 N1 Ni1 Cl2 -83(2) . . . . ?
C9 N1 Ni1 Cl2 157.7(19) . . . . ?
C1 N1 Ni1 Cl2 37(2) . . . . ?
C22 N4 Ni1 N3 -58.7(3) . . . . ?
C23 N4 Ni1 N3 67.4(3) . . . . ?
C24 N4 Ni1 N3 -174.1(2) . . . . ?
C22 N4 Ni1 N1 19.8(3) . . . . ?
C23 N4 Ni1 N1 145.9(3) . . . . ?
C24 N4 Ni1 N1 -95.6(3) . . . . ?
C22 N4 Ni1 N2 93.1(3) . . . . ?
C23 N4 Ni1 N2 -140.8(3) . . . . ?
C24 N4 Ni1 N2 -22.4(3) . . . . ?
C22 N4 Ni1 Cl2 -162.6(2) . . . . ?
C23 N4 Ni1 Cl2 -36.5(3) . . . . ?
C24 N4 Ni1 Cl2 81.9(2) . . . . ?
C6 N2 Ni1 N3 104.3(3) . . . . ?
C8 N2 Ni1 N3 -15.6(3) . . . . ?
C7 N2 Ni1 N3 -135.1(3) . . . . ?
C6 N2 Ni1 N1 26.7(3) . . . . ?
C8 N2 Ni1 N1 -93.2(3) . . . . ?
C7 N2 Ni1 N1 147.3(3) . . . . ?
C6 N2 Ni1 N4 -46.9(3) . . . . ?
C8 N2 Ni1 N4 -166.9(3) . . . . ?
C7 N2 Ni1 N4 73.7(3) . . . . ?
C6 N2 Ni1 Cl2 -150.8(2) . . . . ?
C8 N2 Ni1 Cl2 89.3(3) . . . . ?
C7 N2 Ni1 Cl2 -30.2(3) . . . . ?
