#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/29/4312991.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_4312991
loop_
_publ_author_name
'Robin Polt'
'Brian D. Kelly'
'Brian D. Dangel'
'Udaya Bhaskar Tadikonda'
'Regina E. Ross'
'Arnold M. Raitsimring'
'Andrei V. Astashkin'
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       polt@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. Robin Polt'
_publ_contact_author_phone       520-621-6322
_publ_section_title
;
 Optically Active 4- and 5-Coordinate Transition Metal Complexes of
 Bifurcated Dipeptide Schiff Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              566
_journal_page_last               574
_journal_paper_doi               10.1021/ic025996o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C54 H48 N4 Ni O6'
_chemical_formula_structural     'C54 H48 N4 Ni O6'
_chemical_formula_sum            'C54 H48 N4 Ni O6'
_chemical_formula_weight         907.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4041(8)
_cell_length_b                   13.5171(9)
_cell_length_c                   26.1586(17)
_cell_measurement_reflns_used    5824
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.411
_cell_measurement_theta_min      2.166
_cell_volume                     4385.9(5)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39718
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_count 3636
_diffrn_standards_number         436
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            burgandy
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                7410
_reflns_number_total             10513
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic025996o_s2_5.cif
_cod_data_source_block           para-Methoxy-Phe-Phe-Ni(II)complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4312991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Ni1 Ni 0.31475(2) 0.586370(18) 0.150295(10) 0.03802(7) Uani 1 1 d . . .
O2 O 0.23735(14) 0.83953(11) 0.21589(6) 0.0549(4) Uani 1 1 d . . .
O3 O 0.16771(14) 0.33355(11) 0.17855(7) 0.0674(5) Uani 1 1 d . . .
N4 N 0.41345(14) 0.69640(12) 0.13901(6) 0.0388(4) Uani 1 1 d . . .
N5 N 0.23417(14) 0.67870(12) 0.18551(6) 0.0406(4) Uani 1 1 d . . .
N6 N 0.21153(14) 0.49865(12) 0.17321(7) 0.0432(5) Uani 1 1 d . . .
N7 N 0.36934(13) 0.47171(12) 0.11461(7) 0.0390(4) Uani 1 1 d . . .
C8 C 0.51692(18) 0.70175(15) 0.13293(8) 0.0407(5) Uani 1 1 d . . .
C9 C 0.35365(16) 0.79101(14) 0.14685(9) 0.0405(5) Uani 1 1 d . . .
H9A H 0.4033 0.8435 0.1575 0.049 Uiso 1 1 calc R . .
C10 C 0.27004(17) 0.77246(15) 0.18802(8) 0.0410(5) Uani 1 1 d . . .
C11 C 0.22820(18) 0.40129(17) 0.16628(8) 0.0457(5) Uani 1 1 d . . .
C12 C 0.33917(16) 0.38124(14) 0.14424(9) 0.0409(5) Uani 1 1 d . . .
H12A H 0.3356 0.3243 0.1211 0.049 Uiso 1 1 calc R . .
C13 C 0.40473(17) 0.46141(15) 0.06820(8) 0.0404(5) Uani 1 1 d . . .
C14 C 0.58717(17) 0.61354(15) 0.13087(8) 0.0408(5) Uani 1 1 d . . .
C15 C 0.65395(19) 0.59997(17) 0.08911(9) 0.0528(6) Uani 1 1 d . . .
H15A H 0.6487 0.6429 0.0614 0.063 Uiso 1 1 calc R . .
C16 C 0.7275(2) 0.52480(19) 0.08765(10) 0.0607(7) Uani 1 1 d . . .
H16A H 0.7686 0.5149 0.0584 0.073 Uiso 1 1 calc R . .
C17 C 0.74097(17) 0.46356(17) 0.12932(9) 0.0473(6) Uani 1 1 d . . .
C18 C 0.67936(18) 0.47786(15) 0.17245(8) 0.0457(5) Uani 1 1 d . . .
H18A H 0.6896 0.4384 0.2012 0.055 Uiso 1 1 calc R . .
C19 C 0.60193(18) 0.55185(16) 0.17260(9) 0.0453(5) Uani 1 1 d . . .
H19A H 0.5589 0.5603 0.2014 0.054 Uiso 1 1 calc R . .
C20 C 0.58023(18) 0.79538(15) 0.12847(8) 0.0435(5) Uani 1 1 d . . .
C21 C 0.5654(2) 0.86376(16) 0.08954(9) 0.0530(6) Uani 1 1 d . . .
H21A H 0.5099 0.8543 0.0661 0.064 Uiso 1 1 calc R . .
C22 C 0.6311(2) 0.94532(17) 0.08485(10) 0.0574(6) Uani 1 1 d . . .
H22A H 0.6193 0.9905 0.0586 0.069 Uiso 1 1 calc R . .
C23 C 0.71342(19) 0.96000(17) 0.11854(10) 0.0520(6) Uani 1 1 d . . .
C24 C 0.73010(19) 0.89381(17) 0.15806(10) 0.0582(6) Uani 1 1 d . . .
H24A H 0.7849 0.9046 0.1816 0.070 Uiso 1 1 calc R . .
C25 C 0.66474(19) 0.81174(16) 0.16218(9) 0.0531(6) Uani 1 1 d . . .
H25A H 0.6776 0.7663 0.1882 0.064 Uiso 1 1 calc R . .
C26 C 0.29430(19) 0.82123(15) 0.09720(8) 0.0453(5) Uani 1 1 d . . .
H26A H 0.3406 0.8051 0.0685 0.054 Uiso 1 1 calc R . .
H26B H 0.2301 0.7807 0.0942 0.054 Uiso 1 1 calc R . .
C27 C 0.26091(17) 0.92826(17) 0.09210(8) 0.0450(5) Uani 1 1 d . . .
C28 C 0.3071(2) 0.98647(19) 0.05500(10) 0.0697(7) Uani 1 1 d . . .
H28A H 0.3598 0.9594 0.0340 0.084 Uiso 1 1 calc R . .
C29 C 0.2774(3) 1.0838(2) 0.04804(13) 0.0892(10) Uani 1 1 d . . .
H29A H 0.3097 1.1213 0.0225 0.107 Uiso 1 1 calc R . .
C30 C 0.2008(3) 1.1251(2) 0.07857(13) 0.0788(9) Uani 1 1 d . . .
H30A H 0.1814 1.1910 0.0744 0.095 Uiso 1 1 calc R . .
C31 C 0.1534(2) 1.0693(2) 0.11503(11) 0.0704(8) Uani 1 1 d . . .
H31A H 0.1007 1.0971 0.1359 0.085 Uiso 1 1 calc R . .
C32 C 0.1822(2) 0.97140(18) 0.12171(9) 0.0556(6) Uani 1 1 d . . .
H32A H 0.1478 0.9340 0.1467 0.067 Uiso 1 1 calc R . .
C33 C 0.13931(17) 0.64271(16) 0.20882(8) 0.0410(5) Uani 1 1 d . . .
C34 C 0.12574(18) 0.54079(17) 0.20101(8) 0.0443(5) Uani 1 1 d . . .
C35 C 0.0343(2) 0.4939(2) 0.21973(10) 0.0593(7) Uani 1 1 d . . .
H35A H 0.0252 0.4261 0.2153 0.071 Uiso 1 1 calc R . .
C36 C -0.0433(2) 0.5493(2) 0.24514(11) 0.0669(8) Uani 1 1 d . . .
H36A H -0.1044 0.5179 0.2578 0.080 Uiso 1 1 calc R . .
C37 C -0.0315(2) 0.6486(2) 0.25184(10) 0.0612(7) Uani 1 1 d . . .
H37A H -0.0852 0.6846 0.2682 0.073 Uiso 1 1 calc R . .
C38 C 0.06058(19) 0.69638(18) 0.23426(8) 0.0483(6) Uani 1 1 d . . .
H38A H 0.0693 0.7640 0.2395 0.058 Uiso 1 1 calc R . .
C39 C 0.41602(19) 0.35747(16) 0.18914(9) 0.0483(6) Uani 1 1 d . . .
H39A H 0.4819 0.3952 0.1846 0.058 Uiso 1 1 calc R . .
H39B H 0.3826 0.3797 0.2206 0.058 Uiso 1 1 calc R . .
C40 C 0.44514(18) 0.24981(16) 0.19481(8) 0.0450(5) Uani 1 1 d . . .
C41 C 0.5510(2) 0.2230(2) 0.20717(10) 0.0614(7) Uani 1 1 d . . .
H41A H 0.6020 0.2719 0.2134 0.074 Uiso 1 1 calc R . .
C42 C 0.5804(2) 0.1245(2) 0.21019(10) 0.0688(8) Uani 1 1 d . . .
H42A H 0.6512 0.1077 0.2181 0.083 Uiso 1 1 calc R . .
C43 C 0.5066(2) 0.0521(2) 0.20159(10) 0.0630(7) Uani 1 1 d . . .
H43A H 0.5271 -0.0141 0.2025 0.076 Uiso 1 1 calc R . .
C44 C 0.4020(2) 0.07716(19) 0.19160(10) 0.0635(7) Uani 1 1 d . . .
H44A H 0.3508 0.0277 0.1870 0.076 Uiso 1 1 calc R . .
C45 C 0.3717(2) 0.17524(17) 0.18828(9) 0.0555(6) Uani 1 1 d . . .
H45A H 0.3001 0.1909 0.1815 0.067 Uiso 1 1 calc R . .
C46 C 0.44741(17) 0.36699(15) 0.04703(8) 0.0414(5) Uani 1 1 d . . .
C47 C 0.52948(19) 0.31488(17) 0.07176(9) 0.0495(6) Uani 1 1 d . . .
H47A H 0.5539 0.3365 0.1035 0.059 Uiso 1 1 calc R . .
C48 C 0.5747(2) 0.23240(17) 0.05014(10) 0.0556(6) Uani 1 1 d . . .
H48A H 0.6298 0.1992 0.0671 0.067 Uiso 1 1 calc R . .
C49 C 0.53884(19) 0.19839(16) 0.00341(9) 0.0479(6) Uani 1 1 d . . .
C50 C 0.45676(19) 0.24777(16) -0.02151(9) 0.0478(6) Uani 1 1 d . . .
H50A H 0.4310 0.2244 -0.0526 0.057 Uiso 1 1 calc R . .
C51 C 0.4129(2) 0.33226(16) 0.00010(8) 0.0469(6) Uani 1 1 d . . .
H51A H 0.3591 0.3663 -0.0173 0.056 Uiso 1 1 calc R . .
C52 C 0.40105(17) 0.54467(15) 0.03204(8) 0.0406(5) Uani 1 1 d . . .
C53 C 0.31249(19) 0.60637(15) 0.02920(8) 0.0463(5) Uani 1 1 d . . .
H53A H 0.2556 0.5969 0.0518 0.056 Uiso 1 1 calc R . .
C54 C 0.3062(2) 0.68139(16) -0.00618(8) 0.0507(6) Uani 1 1 d . . .
H54A H 0.2447 0.7207 -0.0079 0.061 Uiso 1 1 calc R . .
C55 C 0.3911(2) 0.69840(17) -0.03911(9) 0.0534(6) Uani 1 1 d . . .
C56 C 0.4787(2) 0.63711(18) -0.03806(10) 0.0586(7) Uani 1 1 d . . .
H56A H 0.5356 0.6477 -0.0605 0.070 Uiso 1 1 calc R . .
C57 C 0.4831(2) 0.55954(17) -0.00376(9) 0.0524(6) Uani 1 1 d . . .
H57A H 0.5416 0.5165 -0.0045 0.063 Uiso 1 1 calc R . .
O58 O 0.37937(17) 0.77767(13) -0.07087(7) 0.0775(6) Uani 1 1 d . . .
C59 C 0.4566(3) 0.7932(2) -0.11006(12) 0.1021(12) Uani 1 1 d . . .
H59A H 0.4347 0.8482 -0.1309 0.153 Uiso 1 1 calc R . .
H59B H 0.4618 0.7349 -0.1309 0.153 Uiso 1 1 calc R . .
H59C H 0.5255 0.8071 -0.0950 0.153 Uiso 1 1 calc R . .
O60 O 0.77466(15) 1.04257(13) 0.11004(8) 0.0732(5) Uani 1 1 d . . .
C61 C 0.8688(2) 1.0538(2) 0.13984(13) 0.0884(10) Uani 1 1 d . . .
H61A H 0.9079 1.1110 0.1284 0.133 Uiso 1 1 calc R . .
H61B H 0.9133 0.9961 0.1363 0.133 Uiso 1 1 calc R . .
H61C H 0.8492 1.0620 0.1751 0.133 Uiso 1 1 calc R . .
O62 O 0.81822(15) 0.39227(12) 0.12370(7) 0.0689(5) Uani 1 1 d . . .
C63 C 0.8345(2) 0.3244(2) 0.16313(10) 0.0735(8) Uani 1 1 d . . .
H63A H 0.8990 0.2873 0.1567 0.110 Uiso 1 1 calc R . .
H63B H 0.7741 0.2801 0.1649 0.110 Uiso 1 1 calc R . .
H63C H 0.8414 0.3591 0.1950 0.110 Uiso 1 1 calc R . .
O64 O 0.58905(15) 0.11661(12) -0.01521(7) 0.0689(5) Uani 1 1 d . . .
C65 C 0.5523(2) 0.0755(2) -0.06152(11) 0.0813(9) Uani 1 1 d . . .
H65A H 0.5945 0.0180 -0.0696 0.122 Uiso 1 1 calc R . .
H65B H 0.5595 0.1234 -0.0884 0.122 Uiso 1 1 calc R . .
H65C H 0.4780 0.0569 -0.0581 0.122 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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
N6 Ni1 N5 84.07(7) . . ?
N6 Ni1 N7 83.38(7) . . ?
N5 Ni1 N7 166.83(7) . . ?
N6 Ni1 N4 167.30(7) . . ?
N5 Ni1 N4 84.25(7) . . ?
N7 Ni1 N4 108.59(7) . . ?
C8 N4 C9 117.49(17) . . ?
C8 N4 Ni1 133.13(15) . . ?
C9 N4 Ni1 108.71(12) . . ?
C10 N5 C33 125.41(19) . . ?
C10 N5 Ni1 118.86(15) . . ?
C33 N5 Ni1 115.72(14) . . ?
C11 N6 C34 125.55(18) . . ?
C11 N6 Ni1 118.59(15) . . ?
C34 N6 Ni1 115.59(14) . . ?
C13 N7 C12 118.79(17) . . ?
C13 N7 Ni1 131.03(14) . . ?
C12 N7 Ni1 108.53(12) . . ?
N4 C8 C14 122.94(18) . . ?
N4 C8 C20 125.29(19) . . ?
C14 C8 C20 111.76(18) . . ?
N4 C9 C10 107.22(15) . . ?
N4 C9 C26 110.32(17) . . ?
C10 C9 C26 108.32(17) . . ?
N4 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
C26 C9 H9A 110.3 . . ?
O2 C10 N5 127.8(2) . . ?
O2 C10 C9 121.59(19) . . ?
N5 C10 C9 110.33(18) . . ?
O3 C11 N6 127.0(2) . . ?
O3 C11 C12 121.4(2) . . ?
N6 C11 C12 111.45(18) . . ?
N7 C12 C11 106.14(16) . . ?
N7 C12 C39 114.17(16) . . ?
C11 C12 C39 107.93(18) . . ?
N7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C39 C12 H12A 109.5 . . ?
N7 C13 C52 120.58(18) . . ?
N7 C13 C46 124.06(19) . . ?
C52 C13 C46 115.33(18) . . ?
C15 C14 C19 117.6(2) . . ?
C15 C14 C8 119.26(19) . . ?
C19 C14 C8 122.33(19) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
O62 C17 C18 125.2(2) . . ?
O62 C17 C16 115.1(2) . . ?
C18 C17 C16 119.8(2) . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C14 C19 C18 121.6(2) . . ?
C14 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C25 C20 C21 117.4(2) . . ?
C25 C20 C8 118.85(19) . . ?
C21 C20 C8 123.5(2) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 O60 115.4(2) . . ?
C22 C23 C24 120.1(2) . . ?
O60 C23 C24 124.5(2) . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C20 121.5(2) . . ?
C24 C25 H25A 119.2 . . ?
C20 C25 H25A 119.2 . . ?
C27 C26 C9 117.21(17) . . ?
C27 C26 H26A 108.0 . . ?
C9 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
C9 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C28 C27 C32 116.8(2) . . ?
C28 C27 C26 119.8(2) . . ?
C32 C27 C26 123.4(2) . . ?
C27 C28 C29 121.9(3) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 121.2(2) . . ?
C27 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C38 C33 C34 119.9(2) . . ?
C38 C33 N5 127.9(2) . . ?
C34 C33 N5 112.1(2) . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 N6 127.9(2) . . ?
C33 C34 N6 112.4(2) . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C33 C38 C37 119.6(2) . . ?
C33 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C12 115.04(18) . . ?
C40 C39 H39A 108.5 . . ?
C12 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C12 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C45 C40 C41 117.5(2) . . ?
C45 C40 C39 122.6(2) . . ?
C41 C40 C39 119.8(2) . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C40 C45 C44 121.2(2) . . ?
C40 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C51 C46 C47 117.8(2) . . ?
C51 C46 C13 120.8(2) . . ?
C47 C46 C13 121.3(2) . . ?
C48 C47 C46 121.2(2) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
O64 C49 C48 116.2(2) . . ?
O64 C49 C50 124.2(2) . . ?
C48 C49 C50 119.7(2) . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C46 C51 C50 121.4(2) . . ?
C46 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C53 C52 C57 117.1(2) . . ?
C53 C52 C13 121.42(19) . . ?
C57 C52 C13 121.2(2) . . ?
C54 C53 C52 121.8(2) . . ?
C54 C53 H53A 119.1 . . ?
C52 C53 H53A 119.1 . . ?
C53 C54 C55 120.0(2) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
O58 C55 C56 125.0(2) . . ?
O58 C55 C54 115.5(2) . . ?
C56 C55 C54 119.5(2) . . ?
C55 C56 C57 120.3(2) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C56 C57 C52 121.0(2) . . ?
C56 C57 H57A 119.5 . . ?
C52 C57 H57A 119.5 . . ?
C55 O58 C59 119.0(2) . . ?
O58 C59 H59A 109.5 . . ?
O58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C23 O60 C61 117.2(2) . . ?
O60 C61 H61A 109.5 . . ?
O60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C17 O62 C63 119.03(19) . . ?
O62 C63 H63A 109.5 . . ?
O62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C49 O64 C65 118.8(2) . . ?
O64 C65 H65A 109.5 . . ?
O64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N6 1.8451(16) . ?
Ni1 N5 1.8452(17) . ?
Ni1 N7 1.9319(17) . ?
Ni1 N4 1.9490(17) . ?
O2 C10 1.232(2) . ?
O3 C11 1.226(2) . ?
N4 C8 1.295(3) . ?
N4 C9 1.492(2) . ?
N5 C10 1.345(3) . ?
N5 C33 1.412(3) . ?
N6 C11 1.345(3) . ?
N6 C34 1.409(3) . ?
N7 C13 1.298(3) . ?
N7 C12 1.496(2) . ?
C8 C14 1.478(3) . ?
C8 C20 1.494(3) . ?
C9 C10 1.516(3) . ?
C9 C26 1.548(3) . ?
C9 H9A 0.9800 . ?
C11 C12 1.517(3) . ?
C12 C39 1.546(3) . ?
C12 H12A 0.9800 . ?
C13 C52 1.471(3) . ?
C13 C46 1.489(3) . ?
C14 C15 1.383(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.366(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(3) . ?
C16 H16A 0.9300 . ?
C17 O62 1.367(3) . ?
C17 C18 1.377(3) . ?
C18 C19 1.387(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.388(3) . ?
C20 C21 1.388(3) . ?
C21 C22 1.376(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.364(3) . ?
C22 H22A 0.9300 . ?
C23 O60 1.368(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.378(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.511(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.374(3) . ?
C27 C32 1.376(3) . ?
C28 C29 1.378(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.360(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.351(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.382(3) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C38 1.387(3) . ?
C33 C34 1.403(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.389(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.362(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.391(3) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.507(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.369(3) . ?
C40 C41 1.400(3) . ?
C41 C42 1.383(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.359(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.366(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.381(3) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C51 1.382(3) . ?
C46 C47 1.397(3) . ?
C47 C48 1.370(3) . ?
C47 H47A 0.9300 . ?
C48 C49 1.379(3) . ?
C48 H48A 0.9300 . ?
C49 O64 1.359(3) . ?
C49 C50 1.381(3) . ?
C50 C51 1.386(3) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.381(3) . ?
C52 C57 1.397(3) . ?
C53 C54 1.375(3) . ?
C53 H53A 0.9300 . ?
C54 C55 1.380(3) . ?
C54 H54A 0.9300 . ?
C55 O58 1.364(3) . ?
C55 C56 1.367(3) . ?
C56 C57 1.381(3) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
O58 C59 1.419(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
O60 C61 1.412(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O62 C63 1.395(3) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O64 C65 1.409(3) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
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
N6 Ni1 N4 C8 126.9(3) . . . . ?
N5 Ni1 N4 C8 150.0(2) . . . . ?
N7 Ni1 N4 C8 -33.0(2) . . . . ?
N6 Ni1 N4 C9 -43.2(4) . . . . ?
N5 Ni1 N4 C9 -20.07(13) . . . . ?
N7 Ni1 N4 C9 156.89(13) . . . . ?
N6 Ni1 N5 C10 176.17(17) . . . . ?
N7 Ni1 N5 C10 -166.1(3) . . . . ?
N4 Ni1 N5 C10 1.14(16) . . . . ?
N6 Ni1 N5 C33 -2.47(14) . . . . ?
N7 Ni1 N5 C33 15.2(4) . . . . ?
N4 Ni1 N5 C33 -177.50(15) . . . . ?
N5 Ni1 N6 C11 -170.80(17) . . . . ?
N7 Ni1 N6 C11 13.19(16) . . . . ?
N4 Ni1 N6 C11 -147.7(3) . . . . ?
N5 Ni1 N6 C34 3.54(15) . . . . ?
N7 Ni1 N6 C34 -172.47(16) . . . . ?
N4 Ni1 N6 C34 26.6(4) . . . . ?
N6 Ni1 N7 C13 136.7(2) . . . . ?
N5 Ni1 N7 C13 119.0(3) . . . . ?
N4 Ni1 N7 C13 -47.7(2) . . . . ?
N6 Ni1 N7 C12 -28.09(13) . . . . ?
N5 Ni1 N7 C12 -45.8(4) . . . . ?
N4 Ni1 N7 C12 147.56(12) . . . . ?
C9 N4 C8 C14 172.65(18) . . . . ?
Ni1 N4 C8 C14 3.3(3) . . . . ?
C9 N4 C8 C20 -5.8(3) . . . . ?
Ni1 N4 C8 C20 -175.15(15) . . . . ?
C8 N4 C9 C10 -138.82(18) . . . . ?
Ni1 N4 C9 C10 33.03(18) . . . . ?
C8 N4 C9 C26 103.4(2) . . . . ?
Ni1 N4 C9 C26 -84.72(17) . . . . ?
C33 N5 C10 O2 11.0(3) . . . . ?
Ni1 N5 C10 O2 -167.51(18) . . . . ?
C33 N5 C10 C9 -163.48(18) . . . . ?
Ni1 N5 C10 C9 18.0(2) . . . . ?
N4 C9 C10 O2 152.3(2) . . . . ?
C26 C9 C10 O2 -88.7(2) . . . . ?
N4 C9 C10 N5 -32.8(2) . . . . ?
C26 C9 C10 N5 86.2(2) . . . . ?
C34 N6 C11 O3 7.2(4) . . . . ?
Ni1 N6 C11 O3 -179.07(19) . . . . ?
C34 N6 C11 C12 -168.15(19) . . . . ?
Ni1 N6 C11 C12 5.6(2) . . . . ?
C13 N7 C12 C11 -130.56(19) . . . . ?
Ni1 N7 C12 C11 36.36(18) . . . . ?
C13 N7 C12 C39 110.7(2) . . . . ?
Ni1 N7 C12 C39 -82.40(18) . . . . ?
O3 C11 C12 N7 156.9(2) . . . . ?
N6 C11 C12 N7 -27.4(2) . . . . ?
O3 C11 C12 C39 -80.3(2) . . . . ?
N6 C11 C12 C39 95.4(2) . . . . ?
C12 N7 C13 C52 159.41(18) . . . . ?
Ni1 N7 C13 C52 -4.1(3) . . . . ?
C12 N7 C13 C46 -18.4(3) . . . . ?
Ni1 N7 C13 C46 178.12(15) . . . . ?
N4 C8 C14 C15 124.7(2) . . . . ?
C20 C8 C14 C15 -56.7(3) . . . . ?
N4 C8 C14 C19 -65.8(3) . . . . ?
C20 C8 C14 C19 112.8(2) . . . . ?
C19 C14 C15 C16 3.9(3) . . . . ?
C8 C14 C15 C16 173.8(2) . . . . ?
C14 C15 C16 C17 -3.6(4) . . . . ?
C15 C16 C17 O62 -178.8(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
O62 C17 C18 C19 -178.6(2) . . . . ?
C16 C17 C18 C19 2.2(3) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C8 C14 C19 C18 -170.7(2) . . . . ?
C17 C18 C19 C14 -1.8(3) . . . . ?
N4 C8 C20 C25 124.1(2) . . . . ?
C14 C8 C20 C25 -54.5(3) . . . . ?
N4 C8 C20 C21 -61.7(3) . . . . ?
C14 C8 C20 C21 119.8(2) . . . . ?
C25 C20 C21 C22 -0.7(3) . . . . ?
C8 C20 C21 C22 -175.1(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 O60 179.2(2) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
O60 C23 C24 C25 -178.5(2) . . . . ?
C23 C24 C25 C20 -2.0(4) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C8 C20 C25 C24 176.1(2) . . . . ?
N4 C9 C26 C27 -160.43(18) . . . . ?
C10 C9 C26 C27 82.5(2) . . . . ?
C9 C26 C27 C28 114.4(2) . . . . ?
C9 C26 C27 C32 -68.3(3) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
C26 C27 C28 C29 178.4(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C28 C27 C32 C31 -1.5(4) . . . . ?
C26 C27 C32 C31 -179.0(2) . . . . ?
C30 C31 C32 C27 1.0(4) . . . . ?
C10 N5 C33 C38 6.5(3) . . . . ?
Ni1 N5 C33 C38 -174.99(19) . . . . ?
C10 N5 C33 C34 -177.6(2) . . . . ?
Ni1 N5 C33 C34 0.9(2) . . . . ?
C38 C33 C34 C35 -1.3(4) . . . . ?
N5 C33 C34 C35 -177.56(19) . . . . ?
C38 C33 C34 N6 178.13(19) . . . . ?
N5 C33 C34 N6 1.8(3) . . . . ?
C11 N6 C34 C35 -10.7(4) . . . . ?
Ni1 N6 C34 C35 175.4(2) . . . . ?
C11 N6 C34 C33 170.0(2) . . . . ?
Ni1 N6 C34 C33 -3.9(2) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
N6 C34 C35 C36 -178.1(2) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -1.6(4) . . . . ?
C34 C33 C38 C37 0.0(3) . . . . ?
N5 C33 C38 C37 175.6(2) . . . . ?
C36 C37 C38 C33 1.4(4) . . . . ?
N7 C12 C39 C40 -137.31(19) . . . . ?
C11 C12 C39 C40 105.0(2) . . . . ?
C12 C39 C40 C45 -40.5(3) . . . . ?
C12 C39 C40 C41 139.4(2) . . . . ?
C45 C40 C41 C42 3.0(4) . . . . ?
C39 C40 C41 C42 -177.0(2) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 C44 -2.2(4) . . . . ?
C42 C43 C44 C45 2.4(4) . . . . ?
C41 C40 C45 C44 -2.7(4) . . . . ?
C39 C40 C45 C44 177.2(2) . . . . ?
C43 C44 C45 C40 0.1(4) . . . . ?
N7 C13 C46 C51 131.9(2) . . . . ?
C52 C13 C46 C51 -46.0(3) . . . . ?
N7 C13 C46 C47 -53.3(3) . . . . ?
C52 C13 C46 C47 128.8(2) . . . . ?
C51 C46 C47 C48 0.3(3) . . . . ?
C13 C46 C47 C48 -174.6(2) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C47 C48 C49 O64 179.5(2) . . . . ?
C47 C48 C49 C50 -0.2(4) . . . . ?
O64 C49 C50 C51 -178.2(2) . . . . ?
C48 C49 C50 C51 1.5(3) . . . . ?
C47 C46 C51 C50 1.0(3) . . . . ?
C13 C46 C51 C50 176.0(2) . . . . ?
C49 C50 C51 C46 -1.9(3) . . . . ?
N7 C13 C52 C53 -41.7(3) . . . . ?
C46 C13 C52 C53 136.3(2) . . . . ?
N7 C13 C52 C57 143.7(2) . . . . ?
C46 C13 C52 C57 -38.3(3) . . . . ?
C57 C52 C53 C54 -2.0(3) . . . . ?
C13 C52 C53 C54 -176.8(2) . . . . ?
C52 C53 C54 C55 -1.8(3) . . . . ?
C53 C54 C55 O58 -176.6(2) . . . . ?
C53 C54 C55 C56 3.4(3) . . . . ?
O58 C55 C56 C57 179.0(2) . . . . ?
C54 C55 C56 C57 -1.0(4) . . . . ?
C55 C56 C57 C52 -3.0(4) . . . . ?
C53 C52 C57 C56 4.4(3) . . . . ?
C13 C52 C57 C56 179.2(2) . . . . ?
C56 C55 O58 C59 7.6(4) . . . . ?
C54 C55 O58 C59 -172.4(3) . . . . ?
C22 C23 O60 C61 -172.0(2) . . . . ?
C24 C23 O60 C61 8.2(4) . . . . ?
C18 C17 O62 C63 3.3(3) . . . . ?
C16 C17 O62 C63 -177.4(2) . . . . ?
C48 C49 O64 C65 176.8(2) . . . . ?
C50 C49 O64 C65 -3.5(4) . . . . ?
