#------------------------------------------------------------------------------
#$Date: 2023-01-17 11:44:09 +0200 (Tue, 17 Jan 2023) $
#$Revision: 280370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/64/8106475.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_8106475
loop_
_publ_author_name
'Li, Guo qiang'
'Fan, Run lan'
'He, Die er'
'Xu, Qiang'
_publ_section_title
;
 Crystal structure of
 1,1′-((1E,1′E)-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(azanylylidene))bis(methanylylidene))bis(naphthalen-2-olato)nickel(II),
 C72H52N4O8Ni2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1515/ncrs-2016-0182
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C72 H52 N4 Ni2 O8'
_chemical_formula_weight         1218.60
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.053(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   43.017(19)
_cell_length_b                   17.091(8)
_cell_length_c                   11.301(5)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.16
_cell_volume                     8094(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20052
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0575
_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)+(0.0371P)²+1.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4083
_reflns_number_total             7137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0182_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               8106475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.674963(12) 0.75368(3) 0.28589(5) 0.03324(17) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.63775(5) 0.2500 0.0419(2) Uani 1 2 d S . .
C1 C 0.68264(10) 0.6058(3) 0.4244(4) 0.0341(11) Uani 1 1 d . . .
C2 C 0.66780(10) 0.5423(3) 0.4746(4) 0.0402(11) Uani 1 1 d . . .
H2 H 0.6456 0.5400 0.4588 0.048 Uiso 1 1 calc R . .
C3 C 0.68490(11) 0.4864(3) 0.5436(4) 0.0400(12) Uani 1 1 d . . .
H3 H 0.6742 0.4463 0.5734 0.048 Uiso 1 1 calc R . .
C4 C 0.71855(10) 0.4868(2) 0.5723(3) 0.0308(10) Uani 1 1 d . . .
C5 C 0.73483(10) 0.5478(2) 0.5269(3) 0.0298(10) Uani 1 1 d . . .
C6 C 0.71650(9) 0.6081(2) 0.4500(3) 0.0275(10) Uani 1 1 d . . .
C7 C 0.76839(10) 0.5474(2) 0.5654(3) 0.0330(10) Uani 1 1 d . . .
H7 H 0.7799 0.5882 0.5415 0.040 Uiso 1 1 calc R . .
C8 C 0.78470(11) 0.4894(3) 0.6366(4) 0.0402(11) Uani 1 1 d . . .
H8 H 0.8069 0.4910 0.6585 0.048 Uiso 1 1 calc R . .
C9 C 0.76852(11) 0.4282(3) 0.6764(4) 0.0472(13) Uani 1 1 d . . .
H9 H 0.7796 0.3882 0.7239 0.057 Uiso 1 1 calc R . .
C10 C 0.73596(11) 0.4280(3) 0.6441(4) 0.0427(12) Uani 1 1 d . . .
H10 H 0.7250 0.3872 0.6709 0.051 Uiso 1 1 calc R . .
C11 C 0.73342(10) 0.6672(2) 0.4019(3) 0.0302(10) Uani 1 1 d . . .
H11 H 0.7555 0.6624 0.4200 0.036 Uiso 1 1 calc R . .
C12 C 0.74348(9) 0.7778(2) 0.2927(3) 0.0269(10) Uani 1 1 d . . .
C13 C 0.77655(10) 0.7746(2) 0.3257(4) 0.0327(10) Uani 1 1 d . . .
H13 H 0.7865 0.7365 0.3799 0.039 Uiso 1 1 calc R . .
C14 C 0.79497(10) 0.8275(3) 0.2788(4) 0.0395(11) Uani 1 1 d . . .
H14 H 0.8171 0.8244 0.3013 0.047 Uiso 1 1 calc R . .
C15 C 0.78072(11) 0.8848(3) 0.1989(4) 0.0424(12) Uani 1 1 d . . .
H15 H 0.7933 0.9202 0.1682 0.051 Uiso 1 1 calc R . .
C16 C 0.74808(10) 0.8897(3) 0.1644(4) 0.0399(11) Uani 1 1 d . . .
H16 H 0.7385 0.9284 0.1107 0.048 Uiso 1 1 calc R . .
C17 C 0.72959(10) 0.8363(2) 0.2104(4) 0.0322(10) Uani 1 1 d . . .
C18 C 0.68228(10) 0.8341(3) 0.0522(4) 0.0436(12) Uani 1 1 d . . .
H18A H 0.6940 0.8660 0.0060 0.052 Uiso 1 1 calc R . .
H18B H 0.6603 0.8515 0.0342 0.052 Uiso 1 1 calc R . .
C19 C 0.68387(11) 0.7504(3) 0.0178(4) 0.0466(12) Uani 1 1 d . . .
H19A H 0.6743 0.7439 -0.0680 0.056 Uiso 1 1 calc R . .
H19B H 0.7060 0.7340 0.0318 0.056 Uiso 1 1 calc R . .
C20 C 0.63418(10) 0.6982(2) 0.0406(4) 0.0359(11) Uani 1 1 d . . .
C21 C 0.62230(11) 0.6562(3) -0.0640(4) 0.0445(12) Uani 1 1 d . . .
H21 H 0.6362 0.6327 -0.1056 0.053 Uiso 1 1 calc R . .
C22 C 0.59005(12) 0.6493(3) -0.1062(4) 0.0524(13) Uani 1 1 d . . .
H22 H 0.5820 0.6212 -0.1769 0.063 Uiso 1 1 calc R . .
C23 C 0.56969(12) 0.6834(3) -0.0454(5) 0.0551(14) Uani 1 1 d . . .
H23 H 0.5478 0.6786 -0.0751 0.066 Uiso 1 1 calc R . .
C24 C 0.58123(11) 0.7248(3) 0.0597(4) 0.0452(12) Uani 1 1 d . . .
H24 H 0.5670 0.7462 0.1017 0.054 Uiso 1 1 calc R . .
C25 C 0.61384(10) 0.7349(2) 0.1041(4) 0.0348(11) Uani 1 1 d . . .
C26 C 0.61077(10) 0.8236(2) 0.2600(4) 0.0367(11) Uani 1 1 d . . .
H26 H 0.5894 0.8257 0.2201 0.044 Uiso 1 1 calc R . .
C27 C 0.61979(10) 0.8715(2) 0.3648(4) 0.0336(10) Uani 1 1 d . . .
C28 C 0.65162(10) 0.8733(3) 0.4342(4) 0.0372(11) Uani 1 1 d . . .
C29 C 0.65953(11) 0.9307(3) 0.5314(4) 0.0498(13) Uani 1 1 d . . .
H29 H 0.6806 0.9359 0.5743 0.060 Uiso 1 1 calc R . .
C30 C 0.63678(12) 0.9766(3) 0.5604(4) 0.0513(13) Uani 1 1 d . . .
H30 H 0.6427 1.0131 0.6223 0.062 Uiso 1 1 calc R . .
C31 C 0.60445(12) 0.9710(3) 0.5001(4) 0.0451(12) Uani 1 1 d . . .
C32 C 0.59555(10) 0.9186(3) 0.4004(4) 0.0393(11) Uani 1 1 d . . .
C33 C 0.56287(11) 0.9139(3) 0.3472(4) 0.0545(14) Uani 1 1 d . . .
H33 H 0.5559 0.8795 0.2829 0.065 Uiso 1 1 calc R . .
C34 C 0.54073(12) 0.9589(4) 0.3876(5) 0.0713(17) Uani 1 1 d . . .
H34 H 0.5192 0.9543 0.3500 0.086 Uiso 1 1 calc R . .
C35 C 0.54995(15) 1.0109(3) 0.4832(5) 0.0712(17) Uani 1 1 d . . .
H35 H 0.5349 1.0414 0.5093 0.085 Uiso 1 1 calc R . .
C36 C 0.58116(14) 1.0165(3) 0.5375(5) 0.0631(15) Uani 1 1 d . . .
H36 H 0.5875 1.0514 0.6015 0.076 Uiso 1 1 calc R . .
C37 C 0.51839(12) 0.7401(3) 0.4637(5) 0.0530(13) Uani 1 1 d . . .
C38 C 0.50833(13) 0.7916(3) 0.5478(5) 0.0669(16) Uani 1 1 d . . .
H38 H 0.4867 0.8005 0.5407 0.080 Uiso 1 1 calc R . .
C39 C 0.52947(13) 0.8273(3) 0.6363(5) 0.0677(17) Uani 1 1 d . . .
H39 H 0.5219 0.8611 0.6879 0.081 Uiso 1 1 calc R . .
C40 C 0.56291(12) 0.8159(3) 0.6551(4) 0.0512(13) Uani 1 1 d . . .
C41 C 0.57445(11) 0.7654(2) 0.5746(4) 0.0395(11) Uani 1 1 d . . .
C42 C 0.55178(10) 0.7263(2) 0.4766(4) 0.0388(11) Uani 1 1 d . . .
C43 C 0.56354(10) 0.6751(2) 0.3977(4) 0.0377(11) Uani 1 1 d . . .
H43 H 0.5856 0.6723 0.4092 0.045 Uiso 1 1 calc R . .
C44 C 0.60774(11) 0.7567(3) 0.5961(4) 0.0453(12) Uani 1 1 d . . .
H44 H 0.6163 0.7233 0.5469 0.054 Uiso 1 1 calc R . .
C45 C 0.62800(12) 0.7967(3) 0.6887(5) 0.0575(14) Uani 1 1 d . . .
H45 H 0.6499 0.7898 0.7002 0.069 Uiso 1 1 calc R . .
C46 C 0.61641(14) 0.8467(3) 0.7642(5) 0.0652(15) Uani 1 1 d . . .
H46 H 0.6303 0.8739 0.8253 0.078 Uiso 1 1 calc R . .
C47 C 0.58438(14) 0.8557(3) 0.7482(4) 0.0633(15) Uani 1 1 d . . .
H47 H 0.5765 0.8888 0.7997 0.076 Uiso 1 1 calc R . .
C48 C 0.56346(10) 0.5812(2) 0.2440(4) 0.0338(10) Uani 1 1 d . . .
C49 C 0.54465(10) 0.5298(3) 0.1619(4) 0.0352(11) Uani 1 1 d . . .
C50 C 0.55796(11) 0.4781(3) 0.0943(4) 0.0468(13) Uani 1 1 d . . .
H50 H 0.5449 0.4448 0.0395 0.056 Uiso 1 1 calc R . .
C51 C 0.59061(11) 0.4755(3) 0.1075(4) 0.0487(13) Uani 1 1 d . . .
H51 H 0.5997 0.4395 0.0637 0.058 Uiso 1 1 calc R . .
C52 C 0.60946(11) 0.5265(3) 0.1859(4) 0.0491(13) Uani 1 1 d . . .
H52 H 0.6315 0.5256 0.1942 0.059 Uiso 1 1 calc R . .
C53 C 0.59617(10) 0.5791(3) 0.2522(4) 0.0399(11) Uani 1 1 d . . .
H53 H 0.6093 0.6139 0.3037 0.048 Uiso 1 1 calc R . .
C54 C 0.49745(11) 0.4633(3) 0.1815(4) 0.0510(13) Uani 1 1 d . . .
H54A H 0.5076 0.4177 0.1552 0.061 Uiso 1 1 calc R . .
H54B H 0.4748 0.4612 0.1444 0.061 Uiso 1 1 calc R . .
N1 N 0.72163(8) 0.72722(19) 0.3354(3) 0.0291(8) Uani 1 1 d . . .
N2 N 0.62871(8) 0.77669(19) 0.2122(3) 0.0327(9) Uani 1 1 d . . .
N3 N 0.54697(8) 0.6314(2) 0.3105(3) 0.0354(9) Uani 1 1 d . . .
O1 O 0.66385(6) 0.65647(17) 0.3588(3) 0.0451(8) Uani 1 1 d . . .
O2 O 0.69616(6) 0.84219(15) 0.1815(2) 0.0365(7) Uani 1 1 d . . .
O3 O 0.66723(7) 0.70252(16) 0.0886(2) 0.0384(7) Uani 1 1 d . . .
O4 O 0.67480(7) 0.82853(17) 0.4188(2) 0.0400(8) Uani 1 1 d . . .
O5 O 0.49594(7) 0.7091(2) 0.3811(3) 0.0647(10) Uani 1 1 d . . .
O6 O 0.51123(6) 0.53409(17) 0.1447(2) 0.0398(8) 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'
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
O1 Ni1 O4 100.75(13) . .
O1 Ni1 N1 90.88(12) . .
O4 Ni1 N1 96.27(12) . .
O1 Ni1 N2 91.56(13) . .
O4 Ni1 N2 90.85(12) . .
N1 Ni1 N2 171.91(13) . .
O1 Ni1 O2 164.20(11) . .
O4 Ni1 O2 92.00(11) . .
N1 Ni1 O2 78.36(12) . .
N2 Ni1 O2 97.60(12) . .
O1 Ni1 O3 95.02(12) . .
O4 Ni1 O3 160.02(11) . .
N1 Ni1 O3 95.67(11) . .
N2 Ni1 O3 76.43(11) . .
O2 Ni1 O3 74.82(10) . .
O5 Ni2 O5 102.9(2) . 2_655
O5 Ni2 N3 92.11(13) . 2_655
O5 Ni2 N3 91.79(14) 2_655 2_655
O5 Ni2 N3 91.79(14) . .
O5 Ni2 N3 92.11(13) 2_655 .
N3 Ni2 N3 173.7(2) 2_655 .
O5 Ni2 O6 163.54(13) . .
O5 Ni2 O6 91.36(13) 2_655 .
N3 Ni2 O6 95.65(12) 2_655 .
N3 Ni2 O6 79.37(12) . .
O5 Ni2 O6 91.36(13) . 2_655
O5 Ni2 O6 163.54(13) 2_655 2_655
N3 Ni2 O6 79.37(12) 2_655 2_655
N3 Ni2 O6 95.65(12) . 2_655
O6 Ni2 O6 75.90(15) . 2_655
O1 C1 C6 125.1(4) . .
O1 C1 C2 117.0(4) . .
C6 C1 C2 117.8(4) . .
C3 C2 C1 122.1(4) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 122.0(4) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 119.1(4) . .
C5 C4 C10 119.7(4) . .
C3 C4 C10 121.2(4) . .
C4 C5 C7 116.1(4) . .
C4 C5 C6 119.4(4) . .
C7 C5 C6 124.4(4) . .
C1 C6 C11 122.1(4) . .
C1 C6 C5 119.5(4) . .
C11 C6 C5 118.3(4) . .
C8 C7 C5 122.6(4) . .
C8 C7 H7 118.7 . .
C5 C7 H7 118.7 . .
C7 C8 C9 120.6(4) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 118.3(4) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C9 C10 C4 122.4(4) . .
C9 C10 H10 118.8 . .
C4 C10 H10 118.8 . .
N1 C11 C6 127.8(4) . .
N1 C11 H11 116.1 . .
C6 C11 H11 116.1 . .
C17 C12 C13 117.6(4) . .
C17 C12 N1 116.0(4) . .
C13 C12 N1 126.5(4) . .
C14 C13 C12 120.8(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C15 C14 C13 120.4(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.3(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.4(4) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
O2 C17 C12 117.7(4) . .
O2 C17 C16 120.6(4) . .
C12 C17 C16 121.5(4) . .
O2 C18 C19 108.8(3) . .
O2 C18 H18A 109.9 . .
C19 C18 H18A 109.9 . .
O2 C18 H18B 109.9 . .
C19 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
O3 C19 C18 110.0(3) . .
O3 C19 H19A 109.7 . .
C18 C19 H19A 109.7 . .
O3 C19 H19B 109.7 . .
C18 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C21 C20 O3 120.3(4) . .
C21 C20 C25 121.3(4) . .
O3 C20 C25 118.3(4) . .
C20 C21 C22 119.7(4) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 120.6(5) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 120.9(4) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C20 C25 C24 117.2(4) . .
C20 C25 N2 116.7(4) . .
C24 C25 N2 126.1(4) . .
N2 C26 C27 128.4(4) . .
N2 C26 H26 115.8 . .
C27 C26 H26 115.8 . .
C28 C27 C26 121.5(4) . .
C28 C27 C32 120.1(4) . .
C26 C27 C32 118.4(4) . .
O4 C28 C27 126.0(4) . .
O4 C28 C29 116.3(4) . .
C27 C28 C29 117.7(4) . .
C30 C29 C28 121.1(5) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 122.3(5) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
C30 C31 C32 119.1(4) . .
C30 C31 C36 120.7(5) . .
C32 C31 C36 120.2(5) . .
C33 C32 C31 116.1(4) . .
C33 C32 C27 124.5(4) . .
C31 C32 C27 119.3(4) . .
C34 C33 C32 121.8(5) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 121.2(5) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 118.7(5) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C35 C36 C31 121.9(5) . .
C35 C36 H36 119.1 . .
C31 C36 H36 119.1 . .
O5 C37 C42 125.0(4) . .
O5 C37 C38 116.2(4) . .
C42 C37 C38 118.7(4) . .
C39 C38 C37 121.3(5) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C38 C39 C40 123.0(5) . .
C38 C39 H39 118.5 . .
C40 C39 H39 118.5 . .
C39 C40 C47 121.2(5) . .
C39 C40 C41 118.4(4) . .
C47 C40 C41 120.4(5) . .
C44 C41 C40 116.3(4) . .
C44 C41 C42 124.2(4) . .
C40 C41 C42 119.5(4) . .
C37 C42 C43 121.9(4) . .
C37 C42 C41 119.0(4) . .
C43 C42 C41 119.1(4) . .
N3 C43 C42 127.7(4) . .
N3 C43 H43 116.2 . .
C42 C43 H43 116.2 . .
C41 C44 C45 121.5(5) . .
C41 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C46 C45 C44 121.4(5) . .
C46 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C47 C46 C45 119.1(5) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C46 C47 C40 121.3(5) . .
C46 C47 H47 119.4 . .
C40 C47 H47 119.4 . .
C49 C48 C53 117.0(4) . .
C49 C48 N3 116.4(4) . .
C53 C48 N3 126.6(4) . .
C50 C49 C48 121.5(4) . .
C50 C49 O6 119.8(4) . .
C48 C49 O6 118.6(4) . .
C49 C50 C51 120.2(4) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C52 119.2(4) . .
C50 C51 H51 120.4 . .
C52 C51 H51 120.4 . .
C53 C52 C51 120.7(4) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C52 C53 C48 121.4(4) . .
C52 C53 H53 119.3 . .
C48 C53 H53 119.3 . .
O6 C54 C54 108.6(3) . 2_655
O6 C54 H54A 110.0 . .
C54 C54 H54A 110.0 2_655 .
O6 C54 H54B 110.0 . .
C54 C54 H54B 110.0 2_655 .
H54A C54 H54B 108.3 . .
C11 N1 C12 117.9(3) . .
C11 N1 Ni1 124.8(3) . .
C12 N1 Ni1 117.3(3) . .
C26 N2 C25 117.7(4) . .
C26 N2 Ni1 124.6(3) . .
C25 N2 Ni1 117.6(3) . .
C43 N3 C48 119.1(4) . .
C43 N3 Ni2 124.5(3) . .
C48 N3 Ni2 116.0(3) . .
C1 O1 Ni1 128.8(3) . .
C17 O2 C18 113.1(3) . .
C17 O2 Ni1 110.3(2) . .
C18 O2 Ni1 110.0(2) . .
C20 O3 C19 113.6(3) . .
C20 O3 Ni1 107.5(2) . .
C19 O3 Ni1 109.5(2) . .
C28 O4 Ni1 128.2(3) . .
C37 O5 Ni2 128.4(3) . .
C49 O6 C54 112.8(3) . .
C49 O6 Ni2 107.6(2) . .
C54 O6 Ni2 110.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.961(3) .
Ni1 O4 1.974(3) .
Ni1 N1 2.010(3) .
Ni1 N2 2.015(3) .
Ni1 O2 2.235(3) .
Ni1 O3 2.347(3) .
Ni2 O5 1.956(3) .
Ni2 O5 1.956(3) 2_655
Ni2 N3 1.984(3) 2_655
Ni2 N3 1.984(3) .
Ni2 O6 2.247(3) .
Ni2 O6 2.247(3) 2_655
C1 O1 1.298(5) .
C1 C6 1.420(5) .
C1 C2 1.438(5) .
C2 C3 1.343(6) .
C2 H2 0.9300 .
C3 C4 1.410(6) .
C3 H3 0.9300 .
C4 C5 1.415(5) .
C4 C10 1.399(6) .
C5 C7 1.411(5) .
C5 C6 1.459(5) .
C6 C11 1.423(5) .
C7 C8 1.366(5) .
C7 H7 0.9300 .
C8 C9 1.387(6) .
C8 H8 0.9300 .
C9 C10 1.365(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N1 1.305(5) .
C11 H11 0.9300 .
C12 C17 1.404(5) .
C12 C13 1.388(5) .
C12 N1 1.438(5) .
C13 C14 1.384(5) .
C13 H13 0.9300 .
C14 C15 1.378(6) .
C14 H14 0.9300 .
C15 C16 1.372(6) .
C15 H15 0.9300 .
C16 C17 1.386(5) .
C16 H16 0.9300 .
C17 O2 1.405(4) .
C18 O2 1.455(4) .
C18 C19 1.487(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O3 1.443(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.379(5) .
C20 O3 1.404(5) .
C20 C25 1.399(5) .
C21 C22 1.366(6) .
C21 H21 0.9300 .
C22 C23 1.361(6) .
C22 H22 0.9300 .
C23 C24 1.375(6) .
C23 H23 0.9300 .
C24 C25 1.390(6) .
C24 H24 0.9300 .
C25 N2 1.435(5) .
C26 N2 1.310(5) .
C26 C27 1.420(6) .
C26 H26 0.9300 .
C27 C28 1.416(5) .
C27 C32 1.444(6) .
C28 O4 1.299(5) .
C28 C29 1.455(6) .
C29 C30 1.351(6) .
C29 H29 0.9300 .
C30 C31 1.407(6) .
C30 H30 0.9300 .
C31 C32 1.423(6) .
C31 C36 1.406(6) .
C32 C33 1.401(6) .
C33 C34 1.380(6) .
C33 H33 0.9300 .
C34 C35 1.385(7) .
C34 H34 0.9300 .
C35 C36 1.348(7) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O5 1.295(5) .
C37 C42 1.430(6) .
C37 C38 1.433(6) .
C38 C39 1.337(6) .
C38 H38 0.9300 .
C39 C40 1.419(7) .
C39 H39 0.9300 .
C40 C47 1.409(6) .
C40 C41 1.423(6) .
C41 C44 1.405(6) .
C41 C42 1.462(6) .
C42 C43 1.421(6) .
C43 N3 1.311(5) .
C43 H43 0.9300 .
C44 C45 1.381(6) .
C44 H44 0.9300 .
C45 C46 1.378(7) .
C45 H45 0.9300 .
C46 C47 1.357(7) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.396(6) .
C48 C53 1.390(5) .
C48 N3 1.430(5) .
C49 C50 1.374(5) .
C49 O6 1.409(5) .
C50 C51 1.379(6) .
C50 H50 0.9300 .
C51 C52 1.371(6) .
C51 H51 0.9300 .
C52 C53 1.374(6) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 O6 1.449(5) .
C54 C54 1.513(9) 2_655
C54 H54A 0.9700 .
C54 H54B 0.9700 .
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
O1 C1 C2 C3 179.8(4) . . . .
C6 C1 C2 C3 0.0(6) . . . .
C1 C2 C3 C4 0.6(7) . . . .
C2 C3 C4 C5 -0.1(6) . . . .
C2 C3 C4 C10 -179.9(4) . . . .
C3 C4 C5 C7 176.0(4) . . . .
C10 C4 C5 C7 -4.2(5) . . . .
C3 C4 C5 C6 -1.0(5) . . . .
C10 C4 C5 C6 178.8(4) . . . .
O1 C1 C6 C11 -1.6(6) . . . .
C2 C1 C6 C11 178.2(3) . . . .
O1 C1 C6 C5 179.1(4) . . . .
C2 C1 C6 C5 -1.0(5) . . . .
C4 C5 C6 C1 1.6(5) . . . .
C7 C5 C6 C1 -175.2(4) . . . .
C4 C5 C6 C11 -177.8(3) . . . .
C7 C5 C6 C11 5.5(6) . . . .
C4 C5 C7 C8 3.8(6) . . . .
C6 C5 C7 C8 -179.4(4) . . . .
C5 C7 C8 C9 -1.3(6) . . . .
C7 C8 C9 C10 -0.9(6) . . . .
C8 C9 C10 C4 0.3(7) . . . .
C5 C4 C10 C9 2.3(6) . . . .
C3 C4 C10 C9 -177.9(4) . . . .
C1 C6 C11 N1 3.3(6) . . . .
C5 C6 C11 N1 -177.4(4) . . . .
C17 C12 C13 C14 0.1(6) . . . .
N1 C12 C13 C14 -179.3(3) . . . .
C12 C13 C14 C15 0.4(6) . . . .
C13 C14 C15 C16 -0.4(6) . . . .
C14 C15 C16 C17 -0.2(6) . . . .
C13 C12 C17 O2 -176.9(3) . . . .
N1 C12 C17 O2 2.6(5) . . . .
C13 C12 C17 C16 -0.7(6) . . . .
N1 C12 C17 C16 178.8(3) . . . .
C15 C16 C17 O2 176.8(4) . . . .
C15 C16 C17 C12 0.8(6) . . . .
O2 C18 C19 O3 58.1(4) . . . .
O3 C20 C21 C22 176.7(4) . . . .
C25 C20 C21 C22 -0.8(7) . . . .
C20 C21 C22 C23 -0.2(7) . . . .
C21 C22 C23 C24 -0.4(8) . . . .
C22 C23 C24 C25 2.1(7) . . . .
C21 C20 C25 C24 2.3(6) . . . .
O3 C20 C25 C24 -175.2(4) . . . .
C21 C20 C25 N2 179.6(4) . . . .
O3 C20 C25 N2 2.1(6) . . . .
C23 C24 C25 C20 -3.0(7) . . . .
C23 C24 C25 N2 -180.0(4) . . . .
N2 C26 C27 C28 -0.4(7) . . . .
N2 C26 C27 C32 -179.9(4) . . . .
C26 C27 C28 O4 -6.4(6) . . . .
C32 C27 C28 O4 173.0(4) . . . .
C26 C27 C28 C29 172.9(4) . . . .
C32 C27 C28 C29 -7.6(6) . . . .
O4 C28 C29 C30 -175.6(4) . . . .
C27 C28 C29 C30 5.0(6) . . . .
C28 C29 C30 C31 0.8(7) . . . .
C29 C30 C31 C32 -3.8(7) . . . .
C29 C30 C31 C36 176.2(5) . . . .
C30 C31 C32 C33 177.9(4) . . . .
C36 C31 C32 C33 -2.1(6) . . . .
C30 C31 C32 C27 1.0(6) . . . .
C36 C31 C32 C27 -179.0(4) . . . .
C28 C27 C32 C33 -171.8(4) . . . .
C26 C27 C32 C33 7.6(6) . . . .
C28 C27 C32 C31 4.8(6) . . . .
C26 C27 C32 C31 -175.7(4) . . . .
C31 C32 C33 C34 1.4(7) . . . .
C27 C32 C33 C34 178.1(4) . . . .
C32 C33 C34 C35 0.0(8) . . . .
C33 C34 C35 C36 -0.6(8) . . . .
C34 C35 C36 C31 -0.2(8) . . . .
C30 C31 C36 C35 -178.4(5) . . . .
C32 C31 C36 C35 1.6(7) . . . .
O5 C37 C38 C39 -179.5(5) . . . .
C42 C37 C38 C39 0.7(8) . . . .
C37 C38 C39 C40 -1.2(9) . . . .
C38 C39 C40 C47 178.9(5) . . . .
C38 C39 C40 C41 1.2(8) . . . .
C39 C40 C41 C44 179.3(4) . . . .
C47 C40 C41 C44 1.6(6) . . . .
C39 C40 C41 C42 -0.7(6) . . . .
C47 C40 C41 C42 -178.4(4) . . . .
O5 C37 C42 C43 -0.5(7) . . . .
C38 C37 C42 C43 179.2(4) . . . .
O5 C37 C42 C41 -180.0(4) . . . .
C38 C37 C42 C41 -0.3(7) . . . .
C44 C41 C42 C37 -179.7(4) . . . .
C40 C41 C42 C37 0.3(6) . . . .
C44 C41 C42 C43 0.8(6) . . . .
C40 C41 C42 C43 -179.2(4) . . . .
C37 C42 C43 N3 -4.2(7) . . . .
C41 C42 C43 N3 175.3(4) . . . .
C40 C41 C44 C45 -1.5(6) . . . .
C42 C41 C44 C45 178.5(4) . . . .
C41 C44 C45 C46 0.2(7) . . . .
C44 C45 C46 C47 1.0(8) . . . .
C45 C46 C47 C40 -0.9(8) . . . .
C39 C40 C47 C46 -178.1(5) . . . .
C41 C40 C47 C46 -0.4(8) . . . .
C53 C48 C49 C50 1.5(6) . . . .
N3 C48 C49 C50 -179.1(4) . . . .
C53 C48 C49 O6 -175.5(3) . . . .
N3 C48 C49 O6 3.9(6) . . . .
C48 C49 C50 C51 0.7(7) . . . .
O6 C49 C50 C51 177.7(4) . . . .
C49 C50 C51 C52 -2.0(7) . . . .
C50 C51 C52 C53 1.0(7) . . . .
C51 C52 C53 C48 1.3(7) . . . .
C49 C48 C53 C52 -2.5(6) . . . .
N3 C48 C53 C52 178.2(4) . . . .
C6 C11 N1 C12 -177.5(3) . . . .
C6 C11 N1 Ni1 1.6(6) . . . .
C17 C12 N1 C11 173.0(3) . . . .
C13 C12 N1 C11 -7.6(5) . . . .
C17 C12 N1 Ni1 -6.2(4) . . . .
C13 C12 N1 Ni1 173.2(3) . . . .
O1 Ni1 N1 C11 -5.5(3) . . . .
O4 Ni1 N1 C11 95.4(3) . . . .
N2 Ni1 N1 C11 -113.1(9) . . . .
O2 Ni1 N1 C11 -173.8(3) . . . .
O3 Ni1 N1 C11 -100.6(3) . . . .
O1 Ni1 N1 C12 173.6(3) . . . .
O4 Ni1 N1 C12 -85.5(3) . . . .
N2 Ni1 N1 C12 66.0(10) . . . .
O2 Ni1 N1 C12 5.3(2) . . . .
O3 Ni1 N1 C12 78.5(3) . . . .
C27 C26 N2 C25 -179.2(4) . . . .
C27 C26 N2 Ni1 5.1(6) . . . .
C20 C25 N2 C26 167.2(4) . . . .
C24 C25 N2 C26 -15.8(6) . . . .
C20 C25 N2 Ni1 -16.8(5) . . . .
C24 C25 N2 Ni1 160.2(3) . . . .
O1 Ni1 N2 C26 97.5(3) . . . .
O4 Ni1 N2 C26 -3.3(3) . . . .
N1 Ni1 N2 C26 -155.0(9) . . . .
O2 Ni1 N2 C26 -95.4(3) . . . .
O3 Ni1 N2 C26 -167.7(3) . . . .
O1 Ni1 N2 C25 -78.3(3) . . . .
O4 Ni1 N2 C25 -179.0(3) . . . .
N1 Ni1 N2 C25 29.3(11) . . . .
O2 Ni1 N2 C25 88.8(3) . . . .
O3 Ni1 N2 C25 16.5(3) . . . .
C42 C43 N3 C48 -177.5(4) . . . .
C42 C43 N3 Ni2 9.6(6) . . . .
C49 C48 N3 C43 173.0(4) . . . .
C53 C48 N3 C43 -7.7(6) . . . .
C49 C48 N3 Ni2 -13.5(5) . . . .
C53 C48 N3 Ni2 165.8(3) . . . .
O5 Ni2 N3 C43 -8.4(3) . . . .
O5 Ni2 N3 C43 94.6(3) 2_655 . . .
N3 Ni2 N3 C43 -136.9(3) 2_655 . . .
O6 Ni2 N3 C43 -174.4(3) . . . .
O6 Ni2 N3 C43 -99.9(3) 2_655 . . .
O5 Ni2 N3 C48 178.5(3) . . . .
O5 Ni2 N3 C48 -78.5(3) 2_655 . . .
N3 Ni2 N3 C48 50.0(3) 2_655 . . .
O6 Ni2 N3 C48 12.5(3) . . . .
O6 Ni2 N3 C48 87.0(3) 2_655 . . .
C6 C1 O1 Ni1 -5.0(6) . . . .
C2 C1 O1 Ni1 175.1(3) . . . .
O4 Ni1 O1 C1 -89.2(3) . . . .
N1 Ni1 O1 C1 7.3(3) . . . .
N2 Ni1 O1 C1 179.6(3) . . . .
O2 Ni1 O1 C1 54.0(6) . . . .
O3 Ni1 O1 C1 103.1(3) . . . .
C12 C17 O2 C18 -122.0(4) . . . .
C16 C17 O2 C18 61.8(5) . . . .
C12 C17 O2 Ni1 1.7(4) . . . .
C16 C17 O2 Ni1 -174.6(3) . . . .
C19 C18 O2 C17 74.0(4) . . . .
C19 C18 O2 Ni1 -49.8(4) . . . .
O1 Ni1 O2 C17 -51.7(5) . . . .
O4 Ni1 O2 C17 92.3(2) . . . .
N1 Ni1 O2 C17 -3.7(2) . . . .
N2 Ni1 O2 C17 -176.6(2) . . . .
O3 Ni1 O2 C17 -103.0(2) . . . .
O1 Ni1 O2 C18 73.8(5) . . . .
O4 Ni1 O2 C18 -142.3(3) . . . .
N1 Ni1 O2 C18 121.7(3) . . . .
N2 Ni1 O2 C18 -51.1(3) . . . .
O3 Ni1 O2 C18 22.5(2) . . . .
C21 C20 O3 C19 71.7(5) . . . .
C25 C20 O3 C19 -110.8(4) . . . .
C21 C20 O3 Ni1 -167.0(3) . . . .
C25 C20 O3 Ni1 10.6(4) . . . .
C18 C19 O3 C20 84.1(4) . . . .
C18 C19 O3 Ni1 -36.1(4) . . . .
O1 Ni1 O3 C20 76.0(2) . . . .
O4 Ni1 O3 C20 -66.1(4) . . . .
N1 Ni1 O3 C20 167.4(2) . . . .
N2 Ni1 O3 C20 -14.4(2) . . . .
O2 Ni1 O3 C20 -116.3(2) . . . .
O1 Ni1 O3 C19 -160.1(3) . . . .
O4 Ni1 O3 C19 57.7(4) . . . .
N1 Ni1 O3 C19 -68.7(3) . . . .
N2 Ni1 O3 C19 109.5(3) . . . .
O2 Ni1 O3 C19 7.6(2) . . . .
C27 C28 O4 Ni1 7.6(6) . . . .
C29 C28 O4 Ni1 -171.7(3) . . . .
O1 Ni1 O4 C28 -94.4(3) . . . .
N1 Ni1 O4 C28 173.5(3) . . . .
N2 Ni1 O4 C28 -2.7(3) . . . .
O2 Ni1 O4 C28 95.0(3) . . . .
O3 Ni1 O4 C28 47.1(5) . . . .
C42 C37 O5 Ni2 -1.3(7) . . . .
C38 C37 O5 Ni2 179.0(3) . . . .
O5 Ni2 O5 C37 -87.9(4) 2_655 . . .
N3 Ni2 O5 C37 179.7(4) 2_655 . . .
N3 Ni2 O5 C37 4.6(4) . . . .
O6 Ni2 O5 C37 61.6(6) . . . .
O6 Ni2 O5 C37 100.3(4) 2_655 . . .
C50 C49 O6 C54 66.3(5) . . . .
C48 C49 O6 C54 -116.6(4) . . . .
C50 C49 O6 Ni2 -171.1(3) . . . .
C48 C49 O6 Ni2 6.0(4) . . . .
C54 C54 O6 C49 78.6(5) 2_655 . . .
C54 C54 O6 Ni2 -42.2(5) 2_655 . . .
O5 Ni2 O6 C49 -68.4(5) . . . .
O5 Ni2 O6 C49 82.0(2) 2_655 . . .
N3 Ni2 O6 C49 173.9(2) 2_655 . . .
N3 Ni2 O6 C49 -9.9(2) . . . .
O6 Ni2 O6 C49 -108.6(3) 2_655 . . .
O5 Ni2 O6 C54 55.4(5) . . . .
O5 Ni2 O6 C54 -154.2(3) 2_655 . . .
N3 Ni2 O6 C54 -62.3(3) 2_655 . . .
N3 Ni2 O6 C54 113.9(3) . . . .
O6 Ni2 O6 C54 15.2(2) 2_655 . . .
