#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/24/8102481.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_8102481
loop_
_publ_author_name
'Feng-Mei Nie'
'Jing Chen'
'Fei Lu'
_publ_section_title
;
 Crystal structure of
 [tris(2-benzimidazolylmethyl)amine-N,N',N'',N''']-(methanol-O)-(3,5-dinitrobenzoato-O)nickel(II)
 nitrate --- methanol (1:3), [Ni(C24H21N7)(C7H3O6N2)(CH3OH)]2(NO3)2
 · 3CH3OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C33.5 H34 N10 Ni O11.5'
_chemical_formula_weight         819.42
_chemical_name_systematic
; 
[tris(2-benzimidazolylmethyl)amine-N, N^'^, N^''^, N^'''^]
(methanol-O)(3,5-dinitrobenzoate-O)Nickel(II) nitrate-methanol, 
[Ni(C₂₄H₂₁N₇)(C₇H₃O₆N₂)(CH₃OH)]₂(NO₃)₂?(CH₃OH)₃
;
_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                 104.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.157(4)
_cell_length_b                   16.337(3)
_cell_length_c                   23.218(5)
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      22.824
_cell_measurement_theta_min      1.541
_cell_volume                     7395(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40712
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         12922
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0966P)²+64.5249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                10828
_reflns_number_total             12922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2670.cff
_cod_data_source_block           r80427i
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C33.50 H34 N10 Ni O11.50'
_cod_database_code               8102481
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35082(4) 0.17950(5) 0.27964(4) 0.0224(2) Uani 1 4 e d . . .
Ni2 Ni 0.84421(4) 0.91488(5) 0.26019(4) 0.0220(2) Uani 1 4 e d . . .
O1 O 0.4013(2) 0.2783(3) 0.3347(2) 0.0268(10) Uani 1 4 e d D . .
H1 H 0.3737 0.3200 0.3432 0.032 Uiso 1 4 e calc R . .
O2 O 0.3651(2) 0.2367(3) 0.2051(2) 0.0251(10) Uani 1 4 e d . . .
O3 O 0.3646(2) 0.3658(3) 0.2379(2) 0.0268(10) Uani 1 4 e d . . .
O4 O 0.3121(3) 0.1929(4) -0.0099(2) 0.0485(15) Uani 1 4 e d . . .
O5 O 0.3346(4) 0.2895(5) -0.0667(3) 0.065(2) Uani 1 4 e d . . .
O6 O 0.3598(4) 0.5638(4) 0.0072(2) 0.0568(18) Uani 1 4 e d . . .
O7 O 0.3462(3) 0.5895(4) 0.0953(3) 0.0404(13) Uani 1 4 e d . . .
O8 O 0.9014(2) 0.8136(3) 0.3050(2) 0.0278(11) Uani 1 4 e d D . .
H8 H 0.8772 0.7697 0.3151 0.033 Uiso 1 4 e calc R . .
O9 O 0.8499(2) 0.8659(3) 0.1805(2) 0.0264(10) Uani 1 4 e d . . .
O10 O 0.8451(3) 0.7336(3) 0.2053(2) 0.0285(11) Uani 1 4 e d . . .
O11 O 0.8084(4) 0.5294(4) 0.0469(3) 0.0601(18) Uani 1 4 e d . . .
O12 O 0.8056(3) 0.5652(4) -0.0433(3) 0.0546(18) Uani 1 4 e d . . .
O13 O 0.8753(4) 0.8396(5) -0.0814(3) 0.0637(19) Uani 1 4 e d . . .
O14 O 0.9142(4) 0.9208(4) -0.0066(3) 0.0606(18) Uani 1 4 e d . . .
O15 O 0.0253(3) 0.1798(3) 0.4349(2) 0.0405(13) Uani 1 4 e d . . .
O16 O -0.0110(4) 0.1067(5) 0.4979(3) 0.0640(19) Uani 1 4 e d . . .
O17 O 0.0505(3) 0.2150(4) 0.5276(3) 0.0496(16) Uani 1 4 e d . . .
O18 O 0.4967(4) 0.1962(4) 0.5039(3) 0.0562(17) Uani 1 4 e d . . .
O19 O 0.4508(3) 0.1048(4) 0.5504(3) 0.0540(16) Uani 1 4 e d . . .
O20 O 0.5471(3) 0.0792(4) 0.5293(3) 0.0472(14) Uani 1 4 e d . . .
N1 N 0.2989(3) 0.0817(4) 0.2360(3) 0.0279(13) Uani 1 4 e d . . .
N2 N 0.2293(3) -0.0216(4) 0.2390(3) 0.0296(13) Uani 1 4 e d . . .
H2A H 0.2059 -0.0567 0.2532 0.036 Uiso 1 4 e calc R . .
N3 N 0.3292(3) 0.1206(4) 0.3574(2) 0.0263(12) Uani 1 4 e d . . .
N4 N 0.2611(3) 0.2369(3) 0.2843(2) 0.0223(12) Uani 1 4 e d . . .
N5 N 0.1911(3) 0.2703(3) 0.3407(3) 0.0255(12) Uani 1 4 e d . . .
H5 H 0.1749 0.2731 0.3715 0.031 Uiso 1 4 e calc R . .
N6 N 0.4371(3) 0.1110(3) 0.3056(3) 0.0254(12) Uani 1 4 e d . . .
N7 N 0.5029(3) 0.0319(4) 0.3749(3) 0.0340(14) Uani 1 4 e d . . .
H7 H 0.5179 0.0068 0.4082 0.041 Uiso 1 4 e calc R . .
N8 N 0.3303(4) 0.2622(5) -0.0183(3) 0.0433(17) Uani 1 4 e d . . .
N9 N 0.3528(3) 0.5424(4) 0.0559(3) 0.0344(15) Uani 1 4 e d . . .
N10 N 0.7595(3) 0.8557(4) 0.2770(2) 0.0266(13) Uani 1 4 e d . . .
N11 N 0.7008(3) 0.8284(4) 0.3443(3) 0.0321(14) Uani 1 4 e d . . .
H11 H 0.6908 0.8258 0.3781 0.039 Uiso 1 4 e calc R . .
N12 N 0.8396(3) 0.9710(3) 0.3457(2) 0.0238(12) Uani 1 4 e d . . .
N13 N 0.9324(3) 0.9845(4) 0.2766(3) 0.0268(13) Uani 1 4 e d . . .
N14 N 1.0029(3) 1.0673(4) 0.3392(3) 0.0305(14) Uani 1 4 e d . . .
H14A H 1.0215 1.0932 0.3715 0.037 Uiso 1 4 e calc R . .
N15 N 0.7845(3) 1.0116(3) 0.2263(2) 0.0248(12) Uani 1 4 e d . . .
N16 N 0.7292(3) 1.1230(4) 0.2429(3) 0.0269(13) Uani 1 4 e d . . .
H16 H 0.7150 1.1616 0.2620 0.032 Uiso 1 4 e calc R . .
N17 N 0.8149(4) 0.5804(5) 0.0099(3) 0.0450(18) Uani 1 4 e d . . .
N18 N 0.8860(4) 0.8570(5) -0.0288(3) 0.0453(17) Uani 1 4 e d . . .
N19 N 0.0213(3) 0.1666(4) 0.4874(3) 0.0347(15) Uani 1 4 e d . . .
N20 N 0.4990(4) 0.1276(4) 0.5282(3) 0.0378(16) Uani 1 4 e d . . .
C1 C 0.2765(4) 0.0507(4) 0.1787(3) 0.0285(15) Uani 1 4 e d . . .
C2 C 0.2922(5) 0.0724(5) 0.1262(4) 0.0397(19) Uani 1 4 e d . . .
H2 H 0.3227 0.1147 0.1251 0.048 Uiso 1 4 e calc R . .
C3 C 0.2612(5) 0.0292(5) 0.0758(4) 0.042(2) Uani 1 4 e d . . .
H3 H 0.2703 0.0433 0.0398 0.051 Uiso 1 4 e calc R . .
C4 C 0.2168(5) -0.0345(5) 0.0774(3) 0.045(2) Uani 1 4 e d . . .
H4 H 0.1971 -0.0624 0.0423 0.053 Uiso 1 4 e calc R . .
C5 C 0.2007(4) -0.0584(5) 0.1291(4) 0.0380(18) Uani 1 4 e d . . .
H5A H 0.1705 -0.1012 0.1298 0.046 Uiso 1 4 e calc R . .
C6 C 0.2318(4) -0.0150(4) 0.1803(3) 0.0287(15) Uani 1 4 e d . . .
C7 C 0.2705(3) 0.0375(4) 0.2701(3) 0.0242(14) Uani 1 4 e d . . .
C8 C 0.2818(4) 0.0504(4) 0.3355(3) 0.0278(15) Uani 1 4 e d . . .
H8A H 0.3009 0.0009 0.3564 0.033 Uiso 1 4 e calc R . .
H8B H 0.2380 0.0608 0.3443 0.033 Uiso 1 4 e calc R . .
C9 C 0.2965(3) 0.1841(4) 0.3863(3) 0.0249(14) Uani 1 4 e d . . .
H9A H 0.3309 0.2201 0.4102 0.030 Uiso 1 4 e calc R . .
H9B H 0.2711 0.1589 0.4120 0.030 Uiso 1 4 e calc R . .
C10 C 0.2487(3) 0.2316(4) 0.3372(3) 0.0245(14) Uani 1 4 e d . . .
C11 C 0.2066(3) 0.2829(4) 0.2497(3) 0.0222(14) Uani 1 4 e d . . .
C12 C 0.1907(4) 0.3042(4) 0.1900(3) 0.0279(15) Uani 1 4 e d . . .
H12 H 0.2194 0.2900 0.1659 0.033 Uiso 1 4 e calc R . .
C13 C 0.1311(4) 0.3469(5) 0.1679(3) 0.0358(17) Uani 1 4 e d . . .
H13 H 0.1190 0.3616 0.1279 0.043 Uiso 1 4 e calc R . .
C14 C 0.0876(4) 0.3692(5) 0.2045(4) 0.0409(19) Uani 1 4 e d . . .
H14 H 0.0481 0.3992 0.1883 0.049 Uiso 1 4 e calc R . .
C15 C 0.1026(4) 0.3474(5) 0.2638(4) 0.0354(17) Uani 1 4 e d . . .
H15 H 0.0736 0.3607 0.2878 0.042 Uiso 1 4 e calc R . .
C16 C 0.1628(4) 0.3047(4) 0.2856(3) 0.0262(15) Uani 1 4 e d . . .
C17 C 0.3973(4) 0.0939(5) 0.3965(3) 0.0345(17) Uani 1 4 e d . . .
H17A H 0.4155 0.1361 0.4256 0.041 Uiso 1 4 e calc R . .
H17B H 0.3916 0.0442 0.4177 0.041 Uiso 1 4 e calc R . .
C18 C 0.4451(4) 0.0789(4) 0.3591(3) 0.0270(15) Uani 1 4 e d . . .
C19 C 0.4907(4) 0.0818(4) 0.2834(4) 0.0317(16) Uani 1 4 e d . . .
C20 C 0.5037(4) 0.0911(5) 0.2280(4) 0.0353(17) Uani 1 4 e d . . .
H20 H 0.4760 0.1242 0.1991 0.042 Uiso 1 4 e calc R . .
C21 C 0.5583(4) 0.0501(5) 0.2169(4) 0.042(2) Uani 1 4 e d . . .
H21A H 0.5676 0.0549 0.1798 0.051 Uiso 1 4 e calc R . .
C22 C 0.6004(4) 0.0008(5) 0.2610(5) 0.048(2) Uani 1 4 e d . . .
H22A H 0.6376 -0.0258 0.2524 0.057 Uiso 1 4 e calc R . .
C23 C 0.5885(4) -0.0096(5) 0.3173(4) 0.0395(19) Uani 1 4 e d . . .
H23A H 0.6164 -0.0427 0.3461 0.047 Uiso 1 4 e calc R . .
C24 C 0.5326(4) 0.0321(4) 0.3278(4) 0.0331(17) Uani 1 4 e d . . .
C25 C 0.3626(3) 0.3130(4) 0.1981(3) 0.0255(15) Uani 1 4 e d . . .
C26 C 0.3565(3) 0.3458(4) 0.1358(3) 0.0256(15) Uani 1 4 e d . . .
C27 C 0.3482(4) 0.2888(5) 0.0885(3) 0.0316(16) Uani 1 4 e d . . .
H27 H 0.3463 0.2328 0.0952 0.038 Uiso 1 4 e calc R . .
C28 C 0.3428(4) 0.3200(5) 0.0319(3) 0.0345(17) Uani 1 4 e d . . .
C29 C 0.3463(4) 0.4025(5) 0.0200(3) 0.0359(18) Uani 1 4 e d . . .
H29 H 0.3437 0.4216 -0.0182 0.043 Uiso 1 4 e calc R . .
C30 C 0.3536(4) 0.4550(5) 0.0675(3) 0.0324(17) Uani 1 4 e d . . .
C31 C 0.3589(3) 0.4266(5) 0.1258(3) 0.0279(15) Uani 1 4 e d . . .
H31 H 0.3639 0.4635 0.1571 0.034 Uiso 1 4 e calc R . .
C32 C 0.6987(3) 0.8166(4) 0.2482(3) 0.0280(15) Uani 1 4 e d . . .
C33 C 0.6720(4) 0.7986(5) 0.1886(4) 0.0345(17) Uani 1 4 e d . . .
H33 H 0.6964 0.8089 0.1604 0.041 Uiso 1 4 e calc R . .
C34 C 0.6065(4) 0.7642(6) 0.1730(4) 0.047(2) Uani 1 4 e d . . .
H34 H 0.5861 0.7528 0.1332 0.057 Uiso 1 4 e calc R . .
C35 C 0.5706(4) 0.7464(6) 0.2164(4) 0.051(2) Uani 1 4 e d . . .
H35 H 0.5277 0.7219 0.2046 0.061 Uiso 1 4 e calc R . .
C36 C 0.5970(4) 0.7638(5) 0.2748(4) 0.0410(19) Uani 1 4 e d . . .
H36 H 0.5725 0.7530 0.3030 0.049 Uiso 1 4 e calc R . .
C37 C 0.6619(4) 0.7985(4) 0.2910(3) 0.0308(16) Uani 1 4 e d . . .
C38 C 0.7577(4) 0.8627(4) 0.3336(3) 0.0282(15) Uani 1 4 e d . . .
C39 C 0.8122(4) 0.9071(5) 0.3777(3) 0.0280(15) Uani 1 4 e d . . .
H39A H 0.7934 0.9315 0.4082 0.034 Uiso 1 4 e calc R . .
H39B H 0.8485 0.8696 0.3968 0.034 Uiso 1 4 e calc R . .
C40 C 0.9106(3) 0.9951(5) 0.3764(3) 0.0303(16) Uani 1 4 e d . . .
H40A H 0.9339 0.9500 0.4005 0.036 Uiso 1 4 e calc R . .
H40B H 0.9099 1.0414 0.4024 0.036 Uiso 1 4 e calc R . .
C41 C 0.9478(3) 1.0177(4) 0.3300(3) 0.0280(15) Uani 1 4 e d . . .
C42 C 0.9780(4) 1.0161(4) 0.2472(3) 0.0270(15) Uani 1 4 e d . . .
C43 C 0.9852(4) 1.0036(5) 0.1896(3) 0.0329(16) Uani 1 4 e d . . .
H43 H 0.9559 0.9687 0.1633 0.040 Uiso 1 4 e calc R . .
C44 C 1.0369(4) 1.0447(5) 0.1731(4) 0.0367(18) Uani 1 4 e d . . .
H44 H 1.0422 1.0373 0.1348 0.044 Uiso 1 4 e calc R . .
C45 C 1.0814(4) 1.0970(5) 0.2116(4) 0.0417(19) Uani 1 4 e d . . .
H45 H 1.1161 1.1230 0.1987 0.050 Uiso 1 4 e calc R . .
C46 C 1.0756(4) 1.1113(5) 0.2686(4) 0.0352(17) Uani 1 4 e d . . .
H46 H 1.1044 1.1476 0.2940 0.042 Uiso 1 4 e calc R . .
C47 C 1.0242(4) 1.0687(5) 0.2862(3) 0.0298(16) Uani 1 4 e d . . .
C48 C 0.7938(4) 1.0441(5) 0.3319(3) 0.0323(16) Uani 1 4 e d . . .
H48A H 0.7544 1.0358 0.3480 0.039 Uiso 1 4 e calc R . .
H48B H 0.8185 1.0918 0.3513 0.039 Uiso 1 4 e calc R . .
C49 C 0.7697(3) 1.0601(4) 0.2667(3) 0.0258(15) Uani 1 4 e d . . .
C50 C 0.7493(4) 1.0442(5) 0.1713(3) 0.0343(17) Uani 1 4 e d . . .
C51 C 0.7434(5) 1.0155(6) 0.1143(4) 0.057(3) Uani 1 4 e d . . .
H51 H 0.7660 0.9685 0.1070 0.068 Uiso 1 4 e calc R . .
C52 C 0.7020(7) 1.0605(8) 0.0684(4) 0.083(4) Uani 1 4 e d . . .
H52 H 0.6969 1.0435 0.0292 0.100 Uiso 1 4 e calc R . .
C53 C 0.6679(7) 1.1306(8) 0.0795(4) 0.082(4) Uani 1 4 e d . . .
H53 H 0.6405 1.1588 0.0474 0.099 Uiso 1 4 e calc R . .
C54 C 0.6729(5) 1.1601(6) 0.1361(4) 0.050(2) Uani 1 4 e d . . .
H54 H 0.6502 1.2071 0.1432 0.060 Uiso 1 4 e calc R . .
C55 C 0.7147(4) 1.1139(5) 0.1820(3) 0.0327(17) Uani 1 4 e d . . .
C56 C 0.8472(3) 0.7906(4) 0.1691(3) 0.0241(14) Uani 1 4 e d . . .
C57 C 0.8476(3) 0.7663(4) 0.1062(3) 0.0267(15) Uani 1 4 e d . . .
C58 C 0.8344(4) 0.6838(5) 0.0884(3) 0.0320(16) Uani 1 4 e d . . .
H58 H 0.8263 0.6445 0.1147 0.038 Uiso 1 4 e calc R . .
C59 C 0.8339(4) 0.6637(5) 0.0305(3) 0.0351(18) Uani 1 4 e d . . .
C60 C 0.8482(4) 0.7193(5) -0.0098(3) 0.0341(17) Uani 1 4 e d . . .
H60 H 0.8470 0.7044 -0.0487 0.041 Uiso 1 4 e calc R . .
C61 C 0.8643(4) 0.7981(5) 0.0108(3) 0.0323(16) Uani 1 4 e d . . .
C62 C 0.8629(3) 0.8227(5) 0.0674(3) 0.0270(15) Uani 1 4 e d . . .
H62 H 0.8723 0.8768 0.0792 0.032 Uiso 1 4 e calc R . .
C63 C 0.4736(3) 0.2855(5) 0.3595(4) 0.0397(19) Uani 1 4 e d D . .
H63A H 0.4882 0.2457 0.3905 0.059 Uiso 1 4 e calc R . .
H63B H 0.4841 0.3395 0.3756 0.059 Uiso 1 4 e calc R . .
H63C H 0.4971 0.2762 0.3289 0.059 Uiso 1 4 e calc R . .
C64 C 0.9743(3) 0.8087(5) 0.3203(4) 0.0396(19) Uani 1 4 e d D . .
H64A H 0.9911 0.8268 0.2873 0.059 Uiso 1 4 e calc R . .
H64B H 0.9882 0.7531 0.3298 0.059 Uiso 1 4 e calc R . .
H64C H 0.9928 0.8430 0.3542 0.059 Uiso 1 4 e calc R . .
O21 O 0.1139(4) 0.3014(4) 0.4210(3) 0.0617(19) Uani 1 4 e d D . .
H21 H 0.1493 0.3042 0.4478 0.093 Uiso 1 4 e calc R . .
C65 C 0.0785(5) 0.3787(5) 0.4155(5) 0.056(2) Uani 1 4 e d D . .
H65A H 0.0814 0.4007 0.4544 0.084 Uiso 1 4 e calc R . .
H65B H 0.0312 0.3708 0.3949 0.084 Uiso 1 4 e calc R . .
H65C H 0.0993 0.4162 0.3935 0.084 Uiso 1 4 e calc R . .
O22 O 0.3961(6) 0.2969(7) 0.5093(5) 0.044(3) Uani 0.50 4 e d PD . .
H22 H 0.3630 0.2729 0.5159 0.066 Uiso 0.50 4 e calc PR . .
C66 C 0.4205(10) 0.3548(10) 0.5540(7) 0.053(5) Uani 0.50 4 e d PDU . .
H66A H 0.4595 0.3328 0.5827 0.080 Uiso 0.50 4 e calc PR . .
H66B H 0.3851 0.3678 0.5734 0.080 Uiso 0.50 4 e calc PR . .
H66C H 0.4339 0.4035 0.5367 0.080 Uiso 0.50 4 e calc PR . .
O23 O 0.9646(5) 0.3274(4) 0.5710(4) 0.077(2) Uani 1 4 e d D . .
H23 H 0.9813 0.2923 0.5536 0.116 Uiso 1 4 e calc R . .
C67 C 0.9623(6) 0.4022(6) 0.5412(6) 0.074(3) Uani 1 4 e d D . .
H67A H 0.9318 0.4388 0.5541 0.111 Uiso 1 4 e calc R . .
H67B H 0.9462 0.3934 0.4991 0.111 Uiso 1 4 e calc R . .
H67C H 1.0075 0.4257 0.5500 0.111 Uiso 1 4 e calc R . .
O24 O 0.6846(6) 0.8096(6) 0.4572(4) 0.034(2) Uani 0.50 4 e d PDU . .
H24 H 0.6952 0.8581 0.4613 0.050 Uiso 0.50 4 e calc PR . .
C68 C 0.7441(9) 0.7600(14) 0.4795(11) 0.078(7) Uani 0.50 4 e d PDU . .
H68A H 0.7793 0.7756 0.4605 0.118 Uiso 0.50 4 e calc PR . .
H68B H 0.7325 0.7035 0.4713 0.118 Uiso 0.50 4 e calc PR . .
H68C H 0.7604 0.7678 0.5217 0.118 Uiso 0.50 4 e calc PR . .
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 N1 90.5(2) . . ?
N6 Ni1 O2 102.0(2) . . ?
N1 Ni1 O2 95.9(2) . . ?
N6 Ni1 N4 158.8(2) . . ?
N1 Ni1 N4 92.1(2) . . ?
O2 Ni1 N4 98.6(2) . . ?
N6 Ni1 O1 89.8(2) . . ?
N1 Ni1 O1 173.2(2) . . ?
O2 Ni1 O1 90.76(18) . . ?
N4 Ni1 O1 85.2(2) . . ?
N6 Ni1 N3 81.3(2) . . ?
N1 Ni1 N3 83.2(2) . . ?
O2 Ni1 N3 176.6(2) . . ?
N4 Ni1 N3 78.2(2) . . ?
O1 Ni1 N3 90.1(2) . . ?
N15 Ni2 O9 96.8(2) . . ?
N15 Ni2 N13 92.4(2) . . ?
O9 Ni2 N13 98.0(2) . . ?
N15 Ni2 N10 90.0(2) . . ?
O9 Ni2 N10 103.0(2) . . ?
N13 Ni2 N10 158.4(2) . . ?
N15 Ni2 O8 172.9(2) . . ?
O9 Ni2 O8 89.41(19) . . ?
N13 Ni2 O8 90.2(2) . . ?
N10 Ni2 O8 85.2(2) . . ?
N15 Ni2 N12 82.4(2) . . ?
O9 Ni2 N12 178.3(2) . . ?
N13 Ni2 N12 80.6(2) . . ?
N10 Ni2 N12 78.5(2) . . ?
O8 Ni2 N12 91.5(2) . . ?
C63 O1 Ni1 125.5(5) . . ?
C63 O1 H1 117.2 . . ?
Ni1 O1 H1 117.2 . . ?
C25 O2 Ni1 123.5(4) . . ?
C64 O8 Ni2 124.2(5) . . ?
C64 O8 H8 117.9 . . ?
Ni2 O8 H8 117.9 . . ?
C56 O9 Ni2 124.3(4) . . ?
C7 N1 C1 107.1(6) . . ?
C7 N1 Ni1 112.4(4) . . ?
C1 N1 Ni1 140.0(5) . . ?
C7 N2 C6 107.3(6) . . ?
C7 N2 H2A 126.3 . . ?
C6 N2 H2A 126.3 . . ?
C9 N3 C8 111.8(5) . . ?
C9 N3 C17 112.0(5) . . ?
C8 N3 C17 112.9(6) . . ?
C9 N3 Ni1 105.7(4) . . ?
C8 N3 Ni1 107.5(4) . . ?
C17 N3 Ni1 106.4(4) . . ?
C10 N4 C11 105.3(5) . . ?
C10 N4 Ni1 113.3(4) . . ?
C11 N4 Ni1 141.5(4) . . ?
C10 N5 C16 107.2(6) . . ?
C10 N5 H5 126.4 . . ?
C16 N5 H5 126.4 . . ?
C18 N6 C19 106.8(6) . . ?
C18 N6 Ni1 112.9(5) . . ?
C19 N6 Ni1 140.1(5) . . ?
C18 N7 C24 107.4(6) . . ?
C18 N7 H7 126.3 . . ?
C24 N7 H7 126.3 . . ?
O4 N8 O5 125.2(7) . . ?
O4 N8 C28 117.8(7) . . ?
O5 N8 C28 116.9(7) . . ?
O6 N9 O7 124.6(7) . . ?
O6 N9 C30 116.9(7) . . ?
O7 N9 C30 118.5(6) . . ?
C38 N10 C32 105.8(6) . . ?
C38 N10 Ni2 112.0(5) . . ?
C32 N10 Ni2 141.8(5) . . ?
C38 N11 C37 107.4(6) . . ?
C38 N11 H11 126.3 . . ?
C37 N11 H11 126.3 . . ?
C39 N12 C40 112.7(5) . . ?
C39 N12 C48 112.7(6) . . ?
C40 N12 C48 111.1(6) . . ?
C39 N12 Ni2 105.5(4) . . ?
C40 N12 Ni2 106.7(4) . . ?
C48 N12 Ni2 107.8(4) . . ?
C41 N13 C42 106.6(6) . . ?
C41 N13 Ni2 112.8(5) . . ?
C42 N13 Ni2 140.1(5) . . ?
C41 N14 C47 107.1(6) . . ?
C41 N14 H14A 126.4 . . ?
C47 N14 H14A 126.4 . . ?
C49 N15 C50 105.5(6) . . ?
C49 N15 Ni2 114.3(5) . . ?
C50 N15 Ni2 140.1(5) . . ?
C49 N16 C55 106.7(6) . . ?
C49 N16 H16 126.6 . . ?
C55 N16 H16 126.6 . . ?
O12 N17 O11 123.5(7) . . ?
O12 N17 C59 118.6(8) . . ?
O11 N17 C59 117.9(7) . . ?
O13 N18 O14 124.2(8) . . ?
O13 N18 C61 117.9(7) . . ?
O14 N18 C61 117.9(7) . . ?
O16 N19 O17 121.8(7) . . ?
O16 N19 O15 119.5(7) . . ?
O17 N19 O15 118.7(7) . . ?
O20 N20 O18 121.1(7) . . ?
O20 N20 O19 118.6(7) . . ?
O18 N20 O19 120.2(7) . . ?
C2 C1 N1 131.3(7) . . ?
C2 C1 C6 120.7(7) . . ?
N1 C1 C6 107.9(6) . . ?
C3 C2 C1 117.6(8) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.5(8) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 122.3(8) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 116.4(8) . . ?
C4 C5 H5A 121.8 . . ?
C6 C5 H5A 121.8 . . ?
N2 C6 C5 133.0(7) . . ?
N2 C6 C1 105.7(6) . . ?
C5 C6 C1 121.3(7) . . ?
N1 C7 N2 112.0(6) . . ?
N1 C7 C8 124.3(6) . . ?
N2 C7 C8 123.7(6) . . ?
C7 C8 N3 111.9(5) . . ?
C7 C8 H8A 109.2 . . ?
N3 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
N3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C10 107.0(5) . . ?
N3 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
N3 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
N4 C10 N5 113.4(6) . . ?
N4 C10 C9 120.2(6) . . ?
N5 C10 C9 126.4(6) . . ?
C12 C11 N4 131.0(6) . . ?
C12 C11 C16 120.7(6) . . ?
N4 C11 C16 108.3(6) . . ?
C13 C12 C11 117.4(7) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.4(7) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 116.4(7) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
C15 C16 N5 131.5(7) . . ?
C15 C16 C11 122.5(6) . . ?
N5 C16 C11 105.8(6) . . ?
C18 C17 N3 109.0(6) . . ?
C18 C17 H17A 109.9 . . ?
N3 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
N3 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N6 C18 N7 111.6(6) . . ?
N6 C18 C17 123.2(6) . . ?
N7 C18 C17 125.2(6) . . ?
C20 C19 N6 130.7(7) . . ?
C20 C19 C24 121.4(7) . . ?
N6 C19 C24 107.8(7) . . ?
C21 C20 C19 118.2(8) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C22 120.6(8) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 122.4(7) . . ?
C23 C22 H22A 118.8 . . ?
C21 C22 H22A 118.8 . . ?
C24 C23 C22 116.3(7) . . ?
C24 C23 H23A 121.8 . . ?
C22 C23 H23A 121.8 . . ?
N7 C24 C23 132.5(7) . . ?
N7 C24 C19 106.3(6) . . ?
C23 C24 C19 121.1(8) . . ?
O2 C25 O3 126.2(6) . . ?
O2 C25 C26 117.7(6) . . ?
O3 C25 C26 116.0(6) . . ?
C31 C26 C27 121.0(7) . . ?
C31 C26 C25 120.9(6) . . ?
C27 C26 C25 118.1(6) . . ?
C28 C27 C26 117.2(7) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C29 C28 C27 123.5(7) . . ?
C29 C28 N8 118.4(7) . . ?
C27 C28 N8 118.1(7) . . ?
C30 C29 C28 116.7(7) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
C29 C30 C31 122.1(7) . . ?
C29 C30 N9 118.2(6) . . ?
C31 C30 N9 119.7(7) . . ?
C26 C31 C30 119.5(7) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 N10 130.5(6) . . ?
C33 C32 C37 121.2(6) . . ?
N10 C32 C37 108.3(6) . . ?
C32 C33 C34 116.6(7) . . ?
C32 C33 H33 121.7 . . ?
C34 C33 H33 121.7 . . ?
C33 C34 C35 121.4(8) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 121.9(7) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 117.4(8) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 H36 121.3 . . ?
N11 C37 C36 132.2(7) . . ?
N11 C37 C32 106.1(6) . . ?
C36 C37 C32 121.4(7) . . ?
N10 C38 N11 112.5(6) . . ?
N10 C38 C39 121.4(6) . . ?
N11 C38 C39 126.0(6) . . ?
N12 C39 C38 107.7(5) . . ?
N12 C39 H39A 110.2 . . ?
C38 C39 H39A 110.2 . . ?
N12 C39 H39B 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
N12 C40 C41 108.4(5) . . ?
N12 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
N12 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
N13 C41 N14 112.6(6) . . ?
N13 C41 C40 122.1(6) . . ?
N14 C41 C40 125.0(6) . . ?
N13 C42 C43 131.7(7) . . ?
N13 C42 C47 108.8(6) . . ?
C43 C42 C47 119.5(7) . . ?
C44 C43 C42 117.8(7) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C44 C45 122.2(8) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C46 C45 C44 121.6(7) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 116.7(7) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
C46 C47 N14 133.0(7) . . ?
C46 C47 C42 122.2(7) . . ?
N14 C47 C42 104.7(6) . . ?
C49 C48 N12 112.4(6) . . ?
C49 C48 H48A 109.1 . . ?
N12 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
N12 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
N15 C49 N16 113.0(6) . . ?
N15 C49 C48 123.0(6) . . ?
N16 C49 C48 124.0(6) . . ?
C51 C50 C55 121.5(7) . . ?
C51 C50 N15 130.3(7) . . ?
C55 C50 N15 108.1(6) . . ?
C50 C51 C52 116.5(8) . . ?
C50 C51 H51 121.7 . . ?
C52 C51 H51 121.7 . . ?
C51 C52 C53 121.4(8) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C54 C53 C52 123.0(9) . . ?
C54 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C53 C54 C55 114.9(8) . . ?
C53 C54 H54 122.6 . . ?
C55 C54 H54 122.6 . . ?
N16 C55 C50 106.6(6) . . ?
N16 C55 C54 130.7(7) . . ?
C50 C55 C54 122.6(7) . . ?
O9 C56 O10 126.1(6) . . ?
O9 C56 C57 116.7(6) . . ?
O10 C56 C57 117.2(6) . . ?
C62 C57 C58 120.2(7) . . ?
C62 C57 C56 120.8(6) . . ?
C58 C57 C56 119.0(6) . . ?
C59 C58 C57 117.8(7) . . ?
C59 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
C58 C59 C60 123.3(7) . . ?
C58 C59 N17 118.5(8) . . ?
C60 C59 N17 118.1(7) . . ?
C61 C60 C59 116.6(7) . . ?
C61 C60 H60 121.7 . . ?
C59 C60 H60 121.7 . . ?
C62 C61 C60 122.7(7) . . ?
C62 C61 N18 119.0(7) . . ?
C60 C61 N18 118.3(7) . . ?
C57 C62 C61 119.3(7) . . ?
C57 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
O1 C63 H63A 109.5 . . ?
O1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 O21 H21 109.5 . . ?
O21 C65 H65A 109.5 . . ?
O21 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O21 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 O22 H22 109.5 . . ?
O22 C66 H66A 109.5 . . ?
O22 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O22 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O23 H23 109.5 . . ?
O23 C67 H67A 109.5 . . ?
O23 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O23 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O24 H24 109.5 . . ?
O24 C68 H68A 109.5 . . ?
O24 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O24 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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 2.026(6) . ?
Ni1 N1 2.034(6) . ?
Ni1 O2 2.050(5) . ?
Ni1 N4 2.064(5) . ?
Ni1 O1 2.149(5) . ?
Ni1 N3 2.186(6) . ?
Ni2 N15 2.021(6) . ?
Ni2 O9 2.046(4) . ?
Ni2 N13 2.063(6) . ?
Ni2 N10 2.084(6) . ?
Ni2 O8 2.131(5) . ?
Ni2 N12 2.210(5) . ?
O1 C63 1.430(7) . ?
O1 H1 0.9300 . ?
O2 C25 1.257(8) . ?
O3 C25 1.257(8) . ?
O4 N8 1.220(9) . ?
O5 N8 1.232(9) . ?
O6 N9 1.227(8) . ?
O7 N9 1.228(9) . ?
O8 C64 1.424(7) . ?
O8 H8 0.9300 . ?
O9 C56 1.256(8) . ?
O10 C56 1.262(8) . ?
O11 N17 1.228(10) . ?
O12 N17 1.226(9) . ?
O13 N18 1.218(9) . ?
O14 N18 1.234(10) . ?
O15 N19 1.261(8) . ?
O16 N19 1.234(9) . ?
O17 N19 1.250(8) . ?
O18 N20 1.251(8) . ?
O19 N20 1.265(9) . ?
O20 N20 1.246(9) . ?
N1 C7 1.306(9) . ?
N1 C1 1.387(9) . ?
N2 C7 1.357(9) . ?
N2 C6 1.382(9) . ?
N2 H2A 0.8600 . ?
N3 C9 1.478(9) . ?
N3 C8 1.497(9) . ?
N3 C17 1.505(9) . ?
N4 C10 1.318(9) . ?
N4 C11 1.404(8) . ?
N5 C10 1.342(9) . ?
N5 C16 1.382(9) . ?
N5 H5 0.8600 . ?
N6 C18 1.320(9) . ?
N6 C19 1.393(9) . ?
N7 C18 1.366(9) . ?
N7 C24 1.375(10) . ?
N7 H7 0.8600 . ?
N8 C28 1.472(10) . ?
N9 C30 1.452(10) . ?
N10 C38 1.329(9) . ?
N10 C32 1.393(9) . ?
N11 C38 1.355(9) . ?
N11 C37 1.375(10) . ?
N11 H11 0.8600 . ?
N12 C39 1.469(9) . ?
N12 C40 1.482(8) . ?
N12 C48 1.493(9) . ?
N13 C41 1.315(9) . ?
N13 C42 1.378(9) . ?
N14 C41 1.347(9) . ?
N14 C47 1.402(9) . ?
N14 H14A 0.8600 . ?
N15 C49 1.319(8) . ?
N15 C50 1.398(9) . ?
N16 C49 1.343(9) . ?
N16 C55 1.379(9) . ?
N16 H16 0.8600 . ?
N17 C59 1.461(10) . ?
N18 C61 1.473(10) . ?
C1 C2 1.380(11) . ?
C1 C6 1.407(10) . ?
C2 C3 1.375(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(10) . ?
C5 H5A 0.9300 . ?
C7 C8 1.493(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.507(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.384(10) . ?
C11 C16 1.405(9) . ?
C12 C13 1.372(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(10) . ?
C15 H15 0.9300 . ?
C17 C18 1.473(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.386(11) . ?
C19 C24 1.411(11) . ?
C20 C21 1.367(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(13) . ?
C21 H21A 0.9300 . ?
C22 C23 1.397(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(11) . ?
C23 H23A 0.9300 . ?
C25 C26 1.517(9) . ?
C26 C31 1.343(10) . ?
C26 C27 1.416(10) . ?
C27 C28 1.389(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(12) . ?
C29 C30 1.373(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.410(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(10) . ?
C32 C37 1.415(10) . ?
C33 C34 1.394(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.412(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(11) . ?
C36 H36 0.9300 . ?
C38 C39 1.488(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.508(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C43 1.394(10) . ?
C42 C47 1.413(10) . ?
C43 C44 1.374(11) . ?
C43 H43 0.9300 . ?
C44 C45 1.388(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(10) . ?
C46 H46 0.9300 . ?
C48 C49 1.491(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 C51 1.382(10) . ?
C50 C55 1.390(10) . ?
C51 C52 1.385(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.394(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.399(11) . ?
C54 H54 0.9300 . ?
C56 C57 1.516(9) . ?
C57 C62 1.377(10) . ?
C57 C58 1.415(10) . ?
C58 C59 1.381(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.386(12) . ?
C60 C61 1.383(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.382(10) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
O21 C65 1.441(8) . ?
O21 H21 0.8200 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
O22 C66 1.399(9) . ?
O22 H22 0.8200 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
O23 C67 1.400(8) . ?
O23 H23 0.8200 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
O24 C68 1.431(10) . ?
O24 H24 0.8200 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 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 O1 C63 15.8(5) . . . . ?
N1 Ni1 O1 C63 108.4(18) . . . . ?
O2 Ni1 O1 C63 -86.2(5) . . . . ?
N4 Ni1 O1 C63 175.2(5) . . . . ?
N3 Ni1 O1 C63 97.0(5) . . . . ?
N6 Ni1 O2 C25 -125.6(5) . . . . ?
N1 Ni1 O2 C25 142.7(5) . . . . ?
N4 Ni1 O2 C25 49.7(5) . . . . ?
O1 Ni1 O2 C25 -35.6(5) . . . . ?
N3 Ni1 O2 C25 70(4) . . . . ?
N15 Ni2 O8 C64 -124.9(16) . . . . ?
O9 Ni2 O8 C64 84.4(5) . . . . ?
N13 Ni2 O8 C64 -13.6(6) . . . . ?
N10 Ni2 O8 C64 -172.5(6) . . . . ?
N12 Ni2 O8 C64 -94.2(5) . . . . ?
N15 Ni2 O9 C56 -139.9(5) . . . . ?
N13 Ni2 O9 C56 126.7(5) . . . . ?
N10 Ni2 O9 C56 -48.3(6) . . . . ?
O8 Ni2 O9 C56 36.6(5) . . . . ?
N12 Ni2 O9 C56 158(7) . . . . ?
N6 Ni1 N1 C7 89.2(5) . . . . ?
O2 Ni1 N1 C7 -168.7(5) . . . . ?
N4 Ni1 N1 C7 -69.8(5) . . . . ?
O1 Ni1 N1 C7 -3(2) . . . . ?
N3 Ni1 N1 C7 8.1(5) . . . . ?
N6 Ni1 N1 C1 -101.0(7) . . . . ?
O2 Ni1 N1 C1 1.1(8) . . . . ?
N4 Ni1 N1 C1 100.0(7) . . . . ?
O1 Ni1 N1 C1 166.3(14) . . . . ?
N3 Ni1 N1 C1 177.8(8) . . . . ?
N6 Ni1 N3 C9 141.3(4) . . . . ?
N1 Ni1 N3 C9 -127.2(4) . . . . ?
O2 Ni1 N3 C9 -54(4) . . . . ?
N4 Ni1 N3 C9 -33.6(4) . . . . ?
O1 Ni1 N3 C9 51.5(4) . . . . ?
N6 Ni1 N3 C8 -99.1(4) . . . . ?
N1 Ni1 N3 C8 -7.6(4) . . . . ?
O2 Ni1 N3 C8 66(4) . . . . ?
N4 Ni1 N3 C8 86.0(4) . . . . ?
O1 Ni1 N3 C8 171.1(4) . . . . ?
N6 Ni1 N3 C17 22.1(4) . . . . ?
N1 Ni1 N3 C17 113.6(5) . . . . ?
O2 Ni1 N3 C17 -173(3) . . . . ?
N4 Ni1 N3 C17 -152.8(5) . . . . ?
O1 Ni1 N3 C17 -67.8(4) . . . . ?
N6 Ni1 N4 C10 6.1(9) . . . . ?
N1 Ni1 N4 C10 102.8(5) . . . . ?
O2 Ni1 N4 C10 -161.0(4) . . . . ?
O1 Ni1 N4 C10 -70.9(5) . . . . ?
N3 Ni1 N4 C10 20.2(5) . . . . ?
N6 Ni1 N4 C11 -175.5(6) . . . . ?
N1 Ni1 N4 C11 -78.7(7) . . . . ?
O2 Ni1 N4 C11 17.5(7) . . . . ?
O1 Ni1 N4 C11 107.6(7) . . . . ?
N3 Ni1 N4 C11 -161.3(7) . . . . ?
N1 Ni1 N6 C18 -94.9(5) . . . . ?
O2 Ni1 N6 C18 169.0(5) . . . . ?
N4 Ni1 N6 C18 2.1(9) . . . . ?
O1 Ni1 N6 C18 78.3(5) . . . . ?
N3 Ni1 N6 C18 -11.9(5) . . . . ?
N1 Ni1 N6 C19 80.1(7) . . . . ?
O2 Ni1 N6 C19 -16.0(8) . . . . ?
N4 Ni1 N6 C19 177.1(6) . . . . ?
O1 Ni1 N6 C19 -106.8(7) . . . . ?
N3 Ni1 N6 C19 163.1(8) . . . . ?
N15 Ni2 N10 C38 -99.6(5) . . . . ?
O9 Ni2 N10 C38 163.5(5) . . . . ?
N13 Ni2 N10 C38 -3.1(10) . . . . ?
O8 Ni2 N10 C38 75.2(5) . . . . ?
N12 Ni2 N10 C38 -17.3(5) . . . . ?
N15 Ni2 N10 C32 71.8(8) . . . . ?
O9 Ni2 N10 C32 -25.2(8) . . . . ?
N13 Ni2 N10 C32 168.2(7) . . . . ?
O8 Ni2 N10 C32 -113.5(8) . . . . ?
N12 Ni2 N10 C32 154.1(8) . . . . ?
N15 Ni2 N12 C39 123.4(4) . . . . ?
O9 Ni2 N12 C39 -175(61) . . . . ?
N13 Ni2 N12 C39 -142.9(4) . . . . ?
N10 Ni2 N12 C39 31.8(4) . . . . ?
O8 Ni2 N12 C39 -53.0(4) . . . . ?
N15 Ni2 N12 C40 -116.6(5) . . . . ?
O9 Ni2 N12 C40 -55(7) . . . . ?
N13 Ni2 N12 C40 -22.9(5) . . . . ?
N10 Ni2 N12 C40 151.8(5) . . . . ?
O8 Ni2 N12 C40 67.0(5) . . . . ?
N15 Ni2 N12 C48 2.7(5) . . . . ?
O9 Ni2 N12 C48 65(7) . . . . ?
N13 Ni2 N12 C48 96.4(5) . . . . ?
N10 Ni2 N12 C48 -88.8(5) . . . . ?
O8 Ni2 N12 C48 -173.6(4) . . . . ?
N15 Ni2 N13 C41 90.2(5) . . . . ?
O9 Ni2 N13 C41 -172.6(5) . . . . ?
N10 Ni2 N13 C41 -5.9(10) . . . . ?
O8 Ni2 N13 C41 -83.2(5) . . . . ?
N12 Ni2 N13 C41 8.2(5) . . . . ?
N15 Ni2 N13 C42 -80.0(8) . . . . ?
O9 Ni2 N13 C42 17.2(8) . . . . ?
N10 Ni2 N13 C42 -176.0(7) . . . . ?
O8 Ni2 N13 C42 106.6(7) . . . . ?
N12 Ni2 N13 C42 -161.9(8) . . . . ?
O9 Ni2 N15 C49 -179.5(5) . . . . ?
N13 Ni2 N15 C49 -81.1(5) . . . . ?
N10 Ni2 N15 C49 77.4(5) . . . . ?
O8 Ni2 N15 C49 30.0(19) . . . . ?
N12 Ni2 N15 C49 -1.0(5) . . . . ?
O9 Ni2 N15 C50 4.3(8) . . . . ?
N13 Ni2 N15 C50 102.7(8) . . . . ?
N10 Ni2 N15 C50 -98.8(8) . . . . ?
O8 Ni2 N15 C50 -146.2(15) . . . . ?
N12 Ni2 N15 C50 -177.2(8) . . . . ?
C7 N1 C1 C2 -177.6(8) . . . . ?
Ni1 N1 C1 C2 12.3(13) . . . . ?
C7 N1 C1 C6 0.6(8) . . . . ?
Ni1 N1 C1 C6 -169.5(6) . . . . ?
N1 C1 C2 C3 179.8(8) . . . . ?
C6 C1 C2 C3 1.9(12) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C2 C3 C4 C5 0.4(14) . . . . ?
C3 C4 C5 C6 -0.4(13) . . . . ?
C7 N2 C6 C5 180.0(8) . . . . ?
C7 N2 C6 C1 0.0(8) . . . . ?
C4 C5 C6 N2 -178.9(8) . . . . ?
C4 C5 C6 C1 1.1(11) . . . . ?
C2 C1 C6 N2 178.0(7) . . . . ?
N1 C1 C6 N2 -0.4(8) . . . . ?
C2 C1 C6 C5 -2.0(11) . . . . ?
N1 C1 C6 C5 179.7(7) . . . . ?
C1 N1 C7 N2 -0.6(8) . . . . ?
Ni1 N1 C7 N2 172.5(4) . . . . ?
C1 N1 C7 C8 179.5(6) . . . . ?
Ni1 N1 C7 C8 -7.3(9) . . . . ?
C6 N2 C7 N1 0.4(8) . . . . ?
C6 N2 C7 C8 -179.8(6) . . . . ?
N1 C7 C8 N3 0.5(10) . . . . ?
N2 C7 C8 N3 -179.4(6) . . . . ?
C9 N3 C8 C7 121.6(6) . . . . ?
C17 N3 C8 C7 -111.0(6) . . . . ?
Ni1 N3 C8 C7 6.0(7) . . . . ?
C8 N3 C9 C10 -76.9(6) . . . . ?
C17 N3 C9 C10 155.3(6) . . . . ?
Ni1 N3 C9 C10 39.8(6) . . . . ?
C11 N4 C10 N5 -0.3(7) . . . . ?
Ni1 N4 C10 N5 178.7(4) . . . . ?
C11 N4 C10 C9 178.6(6) . . . . ?
Ni1 N4 C10 C9 -2.4(8) . . . . ?
C16 N5 C10 N4 -0.3(8) . . . . ?
C16 N5 C10 C9 -179.2(6) . . . . ?
N3 C9 C10 N4 -27.1(8) . . . . ?
N3 C9 C10 N5 151.6(6) . . . . ?
C10 N4 C11 C12 -176.2(7) . . . . ?
Ni1 N4 C11 C12 5.2(12) . . . . ?
C10 N4 C11 C16 0.8(7) . . . . ?
Ni1 N4 C11 C16 -177.7(5) . . . . ?
N4 C11 C12 C13 176.7(7) . . . . ?
C16 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 C14 0.6(11) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C13 C14 C15 C16 1.6(12) . . . . ?
C14 C15 C16 N5 -176.0(8) . . . . ?
C14 C15 C16 C11 -1.1(11) . . . . ?
C10 N5 C16 C15 176.4(8) . . . . ?
C10 N5 C16 C11 0.8(7) . . . . ?
C12 C11 C16 C15 0.3(11) . . . . ?
N4 C11 C16 C15 -177.1(7) . . . . ?
C12 C11 C16 N5 176.4(6) . . . . ?
N4 C11 C16 N5 -1.0(7) . . . . ?
C9 N3 C17 C18 -142.6(6) . . . . ?
C8 N3 C17 C18 90.2(7) . . . . ?
Ni1 N3 C17 C18 -27.5(7) . . . . ?
C19 N6 C18 N7 2.2(8) . . . . ?
Ni1 N6 C18 N7 178.8(4) . . . . ?
C19 N6 C18 C17 -178.5(7) . . . . ?
Ni1 N6 C18 C17 -1.9(9) . . . . ?
C24 N7 C18 N6 -1.8(8) . . . . ?
C24 N7 C18 C17 178.9(7) . . . . ?
N3 C17 C18 N6 21.6(10) . . . . ?
N3 C17 C18 N7 -159.2(6) . . . . ?
C18 N6 C19 C20 174.3(8) . . . . ?
Ni1 N6 C19 C20 -0.8(13) . . . . ?
C18 N6 C19 C24 -1.8(8) . . . . ?
Ni1 N6 C19 C24 -176.9(6) . . . . ?
N6 C19 C20 C21 -175.2(7) . . . . ?
C24 C19 C20 C21 0.5(11) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
C20 C21 C22 C23 0.8(13) . . . . ?
C21 C22 C23 C24 -0.5(12) . . . . ?
C18 N7 C24 C23 -174.4(8) . . . . ?
C18 N7 C24 C19 0.6(8) . . . . ?
C22 C23 C24 N7 174.5(8) . . . . ?
C22 C23 C24 C19 0.2(11) . . . . ?
C20 C19 C24 N7 -175.8(7) . . . . ?
N6 C19 C24 N7 0.7(8) . . . . ?
C20 C19 C24 C23 -0.2(11) . . . . ?
N6 C19 C24 C23 176.4(7) . . . . ?
Ni1 O2 C25 O3 14.7(9) . . . . ?
Ni1 O2 C25 C26 -165.2(4) . . . . ?
O2 C25 C26 C31 -174.9(6) . . . . ?
O3 C25 C26 C31 5.2(9) . . . . ?
O2 C25 C26 C27 5.3(9) . . . . ?
O3 C25 C26 C27 -174.6(6) . . . . ?
C31 C26 C27 C28 0.3(10) . . . . ?
C25 C26 C27 C28 -179.9(6) . . . . ?
C26 C27 C28 C29 1.0(11) . . . . ?
C26 C27 C28 N8 -176.7(6) . . . . ?
O4 N8 C28 C29 -164.0(7) . . . . ?
O5 N8 C28 C29 11.4(11) . . . . ?
O4 N8 C28 C27 13.9(11) . . . . ?
O5 N8 C28 C27 -170.7(7) . . . . ?
C27 C28 C29 C30 -1.8(11) . . . . ?
N8 C28 C29 C30 176.0(7) . . . . ?
C28 C29 C30 C31 1.3(11) . . . . ?
C28 C29 C30 N9 -175.9(7) . . . . ?
O6 N9 C30 C29 -14.5(10) . . . . ?
O7 N9 C30 C29 166.3(7) . . . . ?
O6 N9 C30 C31 168.1(7) . . . . ?
O7 N9 C30 C31 -11.0(10) . . . . ?
C27 C26 C31 C30 -0.7(10) . . . . ?
C25 C26 C31 C30 179.5(6) . . . . ?
C29 C30 C31 C26 -0.1(11) . . . . ?
N9 C30 C31 C26 177.1(6) . . . . ?
C38 N10 C32 C33 175.4(8) . . . . ?
Ni2 N10 C32 C33 3.7(14) . . . . ?
C38 N10 C32 C37 -1.9(8) . . . . ?
Ni2 N10 C32 C37 -173.6(6) . . . . ?
N10 C32 C33 C34 -175.1(8) . . . . ?
C37 C32 C33 C34 1.9(11) . . . . ?
C32 C33 C34 C35 -2.1(13) . . . . ?
C33 C34 C35 C36 2.0(15) . . . . ?
C34 C35 C36 C37 -1.5(14) . . . . ?
C38 N11 C37 C36 -174.0(8) . . . . ?
C38 N11 C37 C32 0.1(8) . . . . ?
C35 C36 C37 N11 174.7(8) . . . . ?
C35 C36 C37 C32 1.4(12) . . . . ?
C33 C32 C37 N11 -176.5(7) . . . . ?
N10 C32 C37 N11 1.1(8) . . . . ?
C33 C32 C37 C36 -1.6(12) . . . . ?
N10 C32 C37 C36 176.0(7) . . . . ?
C32 N10 C38 N11 2.1(8) . . . . ?
Ni2 N10 C38 N11 176.5(5) . . . . ?
C32 N10 C38 C39 -175.6(6) . . . . ?
Ni2 N10 C38 C39 -1.1(8) . . . . ?
C37 N11 C38 N10 -1.4(8) . . . . ?
C37 N11 C38 C39 176.1(7) . . . . ?
C40 N12 C39 C38 -155.4(6) . . . . ?
C48 N12 C39 C38 78.0(7) . . . . ?
Ni2 N12 C39 C38 -39.4(6) . . . . ?
N10 C38 C39 N12 29.5(9) . . . . ?
N11 C38 C39 N12 -147.8(7) . . . . ?
C39 N12 C40 C41 147.0(6) . . . . ?
C48 N12 C40 C41 -85.5(7) . . . . ?
Ni2 N12 C40 C41 31.7(7) . . . . ?
C42 N13 C41 N14 -2.6(8) . . . . ?
Ni2 N13 C41 N14 -176.0(5) . . . . ?
C42 N13 C41 C40 -177.3(7) . . . . ?
Ni2 N13 C41 C40 9.2(9) . . . . ?
C47 N14 C41 N13 2.1(8) . . . . ?
C47 N14 C41 C40 176.6(7) . . . . ?
N12 C40 C41 N13 -29.6(10) . . . . ?
N12 C40 C41 N14 156.3(7) . . . . ?
C41 N13 C42 C43 -179.0(8) . . . . ?
Ni2 N13 C42 C43 -8.4(13) . . . . ?
C41 N13 C42 C47 2.0(8) . . . . ?
Ni2 N13 C42 C47 172.6(6) . . . . ?
N13 C42 C43 C44 -179.9(7) . . . . ?
C47 C42 C43 C44 -1.0(11) . . . . ?
C42 C43 C44 C45 0.2(12) . . . . ?
C43 C44 C45 C46 -0.8(13) . . . . ?
C44 C45 C46 C47 2.1(12) . . . . ?
C45 C46 C47 N14 -179.8(8) . . . . ?
C45 C46 C47 C42 -2.8(12) . . . . ?
C41 N14 C47 C46 176.7(8) . . . . ?
C41 N14 C47 C42 -0.7(8) . . . . ?
N13 C42 C47 C46 -178.5(7) . . . . ?
C43 C42 C47 C46 2.3(11) . . . . ?
N13 C42 C47 N14 -0.8(8) . . . . ?
C43 C42 C47 N14 -179.9(6) . . . . ?
C39 N12 C48 C49 -119.8(6) . . . . ?
C40 N12 C48 C49 112.7(6) . . . . ?
Ni2 N12 C48 C49 -3.8(7) . . . . ?
C50 N15 C49 N16 -1.6(8) . . . . ?
Ni2 N15 C49 N16 -179.0(4) . . . . ?
C50 N15 C49 C48 176.3(7) . . . . ?
Ni2 N15 C49 C48 -1.2(9) . . . . ?
C55 N16 C49 N15 1.7(8) . . . . ?
C55 N16 C49 C48 -176.2(7) . . . . ?
N12 C48 C49 N15 3.6(10) . . . . ?
N12 C48 C49 N16 -178.7(6) . . . . ?
C49 N15 C50 C51 -176.0(10) . . . . ?
Ni2 N15 C50 C51 0.4(15) . . . . ?
C49 N15 C50 C55 0.9(9) . . . . ?
Ni2 N15 C50 C55 177.3(6) . . . . ?
C55 C50 C51 C52 0.9(16) . . . . ?
N15 C50 C51 C52 177.4(11) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C49 N16 C55 C50 -1.0(8) . . . . ?
C49 N16 C55 C54 177.2(9) . . . . ?
C51 C50 C55 N16 177.3(9) . . . . ?
N15 C50 C55 N16 0.1(9) . . . . ?
C51 C50 C55 C54 -1.1(14) . . . . ?
N15 C50 C55 C54 -178.3(8) . . . . ?
C53 C54 C55 N16 -177.2(10) . . . . ?
C53 C54 C55 C50 0.8(15) . . . . ?
Ni2 O9 C56 O10 -4.8(10) . . . . ?
Ni2 O9 C56 C57 176.1(4) . . . . ?
O9 C56 C57 C62 11.7(10) . . . . ?
O10 C56 C57 C62 -167.5(6) . . . . ?
O9 C56 C57 C58 -170.7(6) . . . . ?
O10 C56 C57 C58 10.2(10) . . . . ?
C62 C57 C58 C59 -3.4(10) . . . . ?
C56 C57 C58 C59 178.9(6) . . . . ?
C57 C58 C59 C60 2.6(11) . . . . ?
C57 C58 C59 N17 -175.1(7) . . . . ?
O12 N17 C59 C58 170.5(7) . . . . ?
O11 N17 C59 C58 -8.7(11) . . . . ?
O12 N17 C59 C60 -7.3(11) . . . . ?
O11 N17 C59 C60 173.5(7) . . . . ?
C58 C59 C60 C61 0.7(11) . . . . ?
N17 C59 C60 C61 178.4(7) . . . . ?
C59 C60 C61 C62 -3.4(11) . . . . ?
C59 C60 C61 N18 174.5(7) . . . . ?
O13 N18 C61 C62 -167.1(8) . . . . ?
O14 N18 C61 C62 13.3(11) . . . . ?
O13 N18 C61 C60 14.9(11) . . . . ?
O14 N18 C61 C60 -164.6(8) . . . . ?
C58 C57 C62 C61 1.0(10) . . . . ?
C56 C57 C62 C61 178.6(6) . . . . ?
C60 C61 C62 C57 2.5(11) . . . . ?
N18 C61 C62 C57 -175.3(6) . . . . ?
