#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217495.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_7217495
loop_
_publ_author_name
'Fan, Liming'
'Gao, Yan'
'Liu, Guangzeng'
'Fan, Weiliu'
'Song, Weikuo'
'Sun, Liming'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of six coordination
 polymers based on 4,5-di(4′-carboxylphenyl)phthalic acid and
 different bis(imidazole) bridging linkers
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7649
_journal_paper_doi               10.1039/C4CE00760C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C50 H42 N8 Ni O9'
_chemical_formula_sum            'C50 H42 N8 Ni O9'
_chemical_formula_weight         957.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.607(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.649(2)
_cell_length_b                   13.470(2)
_cell_length_c                   24.399(4)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.42
_cell_volume                     4613.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0409
_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)+(0.0460P)²+2.6749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                6173
_reflns_number_total             8128
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216343
_cod_data_source_file            c4ce00760c2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4613.9(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7217495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3975(2) 0.2920(3) 0.60994(13) 0.0506(8) Uani 1 1 d .
C2 C 0.29925(19) 0.2610(2) 0.57657(11) 0.0412(7) Uani 1 1 d .
C3 C 0.2609(2) 0.1706(2) 0.58467(12) 0.0480(8) Uani 1 1 d .
H3 H 0.2970 0.1262 0.6114 0.058 Uiso 1 1 calc R
C4 C 0.1695(2) 0.1450(2) 0.55343(12) 0.0458(7) Uani 1 1 d .
H4 H 0.1441 0.0845 0.5603 0.055 Uiso 1 1 calc R
C5 C 0.11522(17) 0.2080(2) 0.51221(10) 0.0335(6) Uani 1 1 d .
C6 C 0.15414(19) 0.2978(2) 0.50303(11) 0.0409(7) Uani 1 1 d .
H6 H 0.1190 0.3408 0.4751 0.049 Uiso 1 1 calc R
C7 C 0.2452(2) 0.3240(2) 0.53510(12) 0.0439(7) Uani 1 1 d .
H7 H 0.2703 0.3849 0.5287 0.053 Uiso 1 1 calc R
C8 C 0.16497(17) 0.2172(2) 0.24785(10) 0.0307(6) Uani 1 1 d .
C9 C 0.11423(16) 0.2130(2) 0.29331(10) 0.0294(6) Uani 1 1 d .
C10 C 0.15213(18) 0.1564(2) 0.34174(11) 0.0375(7) Uani 1 1 d .
H10 H 0.2085 0.1218 0.3455 0.045 Uiso 1 1 calc R
C11 C 0.10824(18) 0.1501(2) 0.38438(11) 0.0380(7) Uani 1 1 d .
H11 H 0.1348 0.1108 0.4163 0.046 Uiso 1 1 calc R
C12 C 0.02469(17) 0.2018(2) 0.38021(10) 0.0313(6) Uani 1 1 d .
C13 C -0.01250(18) 0.2596(2) 0.33203(11) 0.0364(6) Uani 1 1 d .
H13 H -0.0679 0.2957 0.3288 0.044 Uiso 1 1 calc R
C14 C 0.03078(17) 0.2650(2) 0.28877(11) 0.0351(6) Uani 1 1 d .
H14 H 0.0039 0.3034 0.2565 0.042 Uiso 1 1 calc R
C15 C -0.02866(17) 0.1863(2) 0.42288(10) 0.0326(6) Uani 1 1 d .
C16 C -0.12550(18) 0.1671(2) 0.40227(11) 0.0346(6) Uani 1 1 d .
H16 H -0.1530 0.1699 0.3629 0.041 Uiso 1 1 calc R
C17 C -0.18429(17) 0.1440(2) 0.43616(11) 0.0334(6) Uani 1 1 d .
C18 C -0.14247(18) 0.1399(2) 0.49586(11) 0.0341(6) Uani 1 1 d .
C19 C -0.04512(18) 0.1591(2) 0.51665(11) 0.0358(6) Uani 1 1 d .
H19 H -0.0173 0.1554 0.5560 0.043 Uiso 1 1 calc R
C20 C 0.01280(17) 0.1833(2) 0.48272(10) 0.0324(6) Uani 1 1 d .
C21 C -0.1907(2) 0.1188(2) 0.54203(13) 0.0441(7) Uani 1 1 d .
C22 C -0.2876(2) 0.1254(2) 0.40218(13) 0.0470(8) Uani 1 1 d .
C23 C 0.3380(2) -0.0357(2) 0.35446(11) 0.0444(7) Uani 1 1 d .
H23 H 0.3006 -0.0746 0.3711 0.053 Uiso 1 1 calc R
C24 C 0.3205(2) -0.0126(2) 0.29869(11) 0.0474(8) Uani 1 1 d .
H24 H 0.2677 -0.0339 0.2699 0.057 Uiso 1 1 calc R
C25 C 0.45059(18) 0.0595(2) 0.34173(10) 0.0384(7) Uani 1 1 d .
H25 H 0.5054 0.0982 0.3494 0.046 Uiso 1 1 calc R
C26 C 0.46396(18) 0.0078(2) 0.44241(10) 0.0329(6) Uani 1 1 d .
C27 C 0.5122(2) -0.0766(2) 0.46587(11) 0.0416(7) Uani 1 1 d .
H27 H 0.5193 -0.1281 0.4420 0.050 Uiso 1 1 calc R
C28 C 0.4494(2) 0.0861(2) 0.47524(11) 0.0406(7) Uani 1 1 d .
C29 C 0.3931(3) 0.1761(3) 0.45058(15) 0.0827(13) Uani 1 1 d .
H29A H 0.4093 0.1963 0.4168 0.124 Uiso 1 1 calc R
H29B H 0.4076 0.2289 0.4782 0.124 Uiso 1 1 calc R
H29C H 0.3264 0.1611 0.4409 0.124 Uiso 1 1 calc R
C30 C 0.29926(19) -0.0389(2) 0.15311(12) 0.0420(7) Uani 1 1 d .
H30 H 0.3559 -0.0712 0.1713 0.050 Uiso 1 1 calc R
C31 C 0.2335(2) -0.0732(2) 0.10641(12) 0.0468(7) Uani 1 1 d .
H31 H 0.2359 -0.1317 0.0867 0.056 Uiso 1 1 calc R
C32 C 0.18762(18) 0.0680(2) 0.13366(10) 0.0387(7) Uani 1 1 d .
H32 H 0.1506 0.1235 0.1351 0.046 Uiso 1 1 calc R
C33 C 0.07952(19) -0.0010(2) 0.04500(11) 0.0420(7) Uani 1 1 d .
C34 C 0.0718(2) 0.0731(3) 0.00508(12) 0.0508(8) Uani 1 1 d .
C35 C 0.1463(3) 0.1512(3) 0.00862(16) 0.0966(16) Uani 1 1 d .
H35A H 0.1436 0.1991 0.0372 0.145 Uiso 1 1 calc R
H35B H 0.1348 0.1836 -0.0278 0.145 Uiso 1 1 calc R
H35C H 0.2081 0.1208 0.0187 0.145 Uiso 1 1 calc R
C36 C 0.0111(2) -0.0719(2) 0.04069(11) 0.0500(8) Uani 1 1 d .
H36 H 0.0200 -0.1203 0.0689 0.060 Uiso 1 1 calc R
C37 C 0.53515(17) 0.0598(2) 0.20479(11) 0.0341(6) Uani 1 1 d .
H37 H 0.5438 0.0163 0.2354 0.041 Uiso 1 1 calc R
C38 C 0.5578(2) 0.1382(3) 0.13252(15) 0.0643(11) Uani 1 1 d .
H38 H 0.5834 0.1601 0.1039 0.077 Uiso 1 1 calc R
C39 C 0.4789(2) 0.1721(3) 0.14327(13) 0.0564(10) Uani 1 1 d .
H39 H 0.4398 0.2219 0.1227 0.068 Uiso 1 1 calc R
C40 C 0.7496(2) 0.0170(2) 0.23009(13) 0.0507(8) Uani 1 1 d .
H40 H 0.7371 0.0527 0.2598 0.061 Uiso 1 1 calc R
C41 C 0.68104(18) 0.0113(2) 0.17805(12) 0.0388(7) Uani 1 1 d .
C42 C 0.69354(18) -0.0425(2) 0.13241(12) 0.0384(7) Uani 1 1 d .
C43 C 0.78154(19) -0.0881(2) 0.14115(12) 0.0416(7) Uani 1 1 d .
H43 H 0.7936 -0.1245 0.1116 0.050 Uiso 1 1 calc R
C44 C 0.85123(18) -0.0808(2) 0.19248(12) 0.0393(7) Uani 1 1 d .
C45 C 0.8372(2) -0.0300(2) 0.23882(13) 0.0499(8) Uani 1 1 d .
C46 C 0.9125(2) -0.0241(3) 0.29574(16) 0.0871(14) Uani 1 1 d .
H46A H 0.9280 -0.0899 0.3107 0.131 Uiso 1 1 calc R
H46B H 0.8889 0.0142 0.3219 0.131 Uiso 1 1 calc R
H46C H 0.9686 0.0070 0.2908 0.131 Uiso 1 1 calc R
C47 C 0.6176(2) -0.0553(3) 0.07591(13) 0.0542(8) Uani 1 1 d .
H47A H 0.5563 -0.0608 0.0826 0.081 Uiso 1 1 calc R
H47B H 0.6302 -0.1143 0.0573 0.081 Uiso 1 1 calc R
H47C H 0.6180 0.0012 0.0520 0.081 Uiso 1 1 calc R
C48 C 0.96934(18) -0.2162(2) 0.22111(13) 0.0427(7) Uani 1 1 d .
H48 H 0.9293 -0.2601 0.2325 0.051 Uiso 1 1 calc R
C49 C 1.0191(2) -0.0852(3) 0.18734(14) 0.0529(8) Uani 1 1 d .
H49 H 1.0223 -0.0230 0.1715 0.063 Uiso 1 1 calc R
C50 C 1.09030(19) -0.1523(2) 0.20411(13) 0.0469(8) Uani 1 1 d .
H50 H 1.1518 -0.1436 0.2013 0.056 Uiso 1 1 calc R
N1 N 1.05894(14) -0.23453(17) 0.22567(9) 0.0341(5) Uani 1 1 d .
N2 N 0.94199(15) -0.12719(17) 0.19832(10) 0.0381(6) Uani 1 1 d .
N3 N 0.59377(15) 0.06539(18) 0.17167(10) 0.0414(6) Uani 1 1 d .
N4 N 0.46429(14) 0.12272(17) 0.18907(9) 0.0323(5) Uani 1 1 d .
N5 N 0.39178(14) 0.04695(17) 0.29037(8) 0.0328(5) Uani 1 1 d .
N6 N 0.42240(15) 0.01022(17) 0.38168(8) 0.0344(5) Uani 1 1 d .
N7 N 0.27109(14) 0.04970(17) 0.16999(8) 0.0328(5) Uani 1 1 d .
N8 N 0.16259(15) -0.00394(19) 0.09409(9) 0.0415(6) Uani 1 1 d .
Ni1 Ni 0.35576(2) 0.15309(2) 0.226045(12) 0.02465(10) Uani 1 1 d .
O1 O 0.25046(11) 0.19106(15) 0.26344(7) 0.0374(5) Uani 1 1 d .
O2 O 0.12154(12) 0.24469(16) 0.19823(7) 0.0434(5) Uani 1 1 d .
O3 O 0.43071(19) 0.3707(2) 0.60464(13) 0.0963(10) Uani 1 1 d .
O4 O 0.44344(14) 0.22239(19) 0.64527(9) 0.0617(6) Uani 1 1 d .
H4A H 0.4973 0.2419 0.6619 0.093 Uiso 1 1 calc R
O5 O -0.14274(15) 0.12366(17) 0.59240(8) 0.0552(6) Uani 1 1 d .
O6 O -0.27788(17) 0.0986(3) 0.52813(10) 0.1032(12) Uani 1 1 d .
O7 O -0.34903(16) 0.1121(3) 0.42769(11) 0.1155(13) Uani 1 1 d .
H7A H -0.3233 0.1100 0.4623 0.173 Uiso 1 1 calc R
O8 O -0.30887(15) 0.1225(2) 0.35032(10) 0.0767(8) Uani 1 1 d .
O9 O 0.29161(13) 0.26130(16) 0.16403(9) 0.0480(5) Uani 1 1 d D
H1W H 0.2428(12) 0.277(2) 0.1720(13) 0.080 Uiso 1 1 d D
H2W H 0.3145(19) 0.3052(16) 0.1487(14) 0.080 Uiso 1 1 d 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
O3 C1 O4 123.8(3) . .
O3 C1 C2 123.3(3) . .
O4 C1 C2 112.9(3) . .
C3 C2 C7 118.4(3) . .
C3 C2 C1 122.4(3) . .
C7 C2 C1 119.2(3) . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 120.9(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 118.5(2) . .
C4 C5 C20 120.0(2) . .
C6 C5 C20 121.2(2) . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C2 C7 C6 120.9(3) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
O1 C8 O2 124.4(2) . .
O1 C8 C9 115.4(2) . .
O2 C8 C9 120.2(2) . .
C10 C9 C14 118.5(2) . .
C10 C9 C8 119.3(2) . .
C14 C9 C8 122.3(2) . .
C11 C10 C9 121.4(2) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 118.0(2) . .
C13 C12 C15 121.1(2) . .
C11 C12 C15 120.6(2) . .
C14 C13 C12 121.5(2) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C9 120.0(2) . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
C16 C15 C20 117.5(2) . .
C16 C15 C12 117.4(2) . .
C20 C15 C12 124.9(2) . .
C15 C16 C17 124.7(2) . .
C15 C16 H16 117.6 . .
C17 C16 H16 117.6 . .
C16 C17 C18 117.6(2) . .
C16 C17 C22 113.6(2) . .
C18 C17 C22 128.8(2) . .
C19 C18 C17 117.8(2) . .
C19 C18 C21 114.1(2) . .
C17 C18 C21 128.1(2) . .
C20 C19 C18 124.4(2) . .
C20 C19 H19 117.8 . .
C18 C19 H19 117.8 . .
C19 C20 C15 118.0(2) . .
C19 C20 C5 117.7(2) . .
C15 C20 C5 124.3(2) . .
O5 C21 O6 121.8(3) . .
O5 C21 C18 118.6(2) . .
O6 C21 C18 119.6(3) . .
O8 C22 O7 120.6(3) . .
O8 C22 C17 119.5(2) . .
O7 C22 C17 119.9(3) . .
C24 C23 N6 105.7(2) . .
C24 C23 H23 127.2 . .
N6 C23 H23 127.2 . .
C23 C24 N5 110.5(2) . .
C23 C24 H24 124.8 . .
N5 C24 H24 124.8 . .
N5 C25 N6 112.1(2) . .
N5 C25 H25 124.0 . .
N6 C25 H25 124.0 . .
C27 C26 C28 122.6(2) . .
C27 C26 N6 117.7(2) . .
C28 C26 N6 119.6(2) . .
C26 C27 C28 120.9(3) . 3_656
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 3_656 .
C26 C28 C27 116.5(2) . 3_656
C26 C28 C29 123.2(3) . .
C27 C28 C29 120.3(3) 3_656 .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 N7 110.5(2) . .
C31 C30 H30 124.7 . .
N7 C30 H30 124.7 . .
C30 C31 N8 105.5(3) . .
C30 C31 H31 127.2 . .
N8 C31 H31 127.2 . .
N7 C32 N8 111.1(2) . .
N7 C32 H32 124.4 . .
N8 C32 H32 124.4 . .
C36 C33 C34 122.8(2) . .
C36 C33 N8 118.1(3) . .
C34 C33 N8 119.1(3) . .
C33 C34 C36 115.8(3) . 3
C33 C34 C35 123.8(3) . .
C36 C34 C35 120.4(3) 3 .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 C34 121.4(3) . 3
C33 C36 H36 119.3 . .
C34 C36 H36 119.3 3 .
N4 C37 N3 112.2(2) . .
N4 C37 H37 123.9 . .
N3 C37 H37 123.9 . .
C39 C38 N3 106.9(3) . .
C39 C38 H38 126.6 . .
N3 C38 H38 126.6 . .
C38 C39 N4 109.9(3) . .
C38 C39 H39 125.1 . .
N4 C39 H39 125.1 . .
C41 C40 C45 120.9(3) . .
C41 C40 H40 119.6 . .
C45 C40 H40 119.6 . .
C40 C41 C42 122.8(2) . .
C40 C41 N3 117.5(2) . .
C42 C41 N3 119.7(2) . .
C41 C42 C43 116.0(3) . .
C41 C42 C47 124.1(2) . .
C43 C42 C47 119.9(3) . .
C44 C43 C42 121.6(3) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C43 C44 C45 122.3(2) . .
C43 C44 N2 118.9(2) . .
C45 C44 N2 118.8(2) . .
C44 C45 C40 116.4(3) . .
C44 C45 C46 122.5(3) . .
C40 C45 C46 121.1(3) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N1 C48 N2 112.3(3) . .
N1 C48 H48 123.8 . .
N2 C48 H48 123.8 . .
C50 C49 N2 106.0(3) . .
C50 C49 H49 127.0 . .
N2 C49 H49 127.0 . .
C49 C50 N1 110.2(2) . .
C49 C50 H50 124.9 . .
N1 C50 H50 124.9 . .
C48 N1 C50 104.7(2) . .
C48 N1 Ni1 127.3(2) . 2_645
C50 N1 Ni1 126.27(17) . 2_645
C48 N2 C49 106.8(2) . .
C48 N2 C44 126.2(2) . .
C49 N2 C44 126.7(2) . .
C37 N3 C38 106.1(2) . .
C37 N3 C41 127.5(2) . .
C38 N3 C41 126.3(2) . .
C37 N4 C39 104.9(2) . .
C37 N4 Ni1 129.80(17) . .
C39 N4 Ni1 125.13(17) . .
C25 N5 C24 104.6(2) . .
C25 N5 Ni1 126.01(19) . .
C24 N5 Ni1 118.22(17) . .
C25 N6 C23 107.1(2) . .
C25 N6 C26 129.5(2) . .
C23 N6 C26 123.3(2) . .
C32 N7 C30 105.3(2) . .
C32 N7 Ni1 125.48(19) . .
C30 N7 Ni1 127.28(17) . .
C32 N8 C31 107.5(2) . .
C32 N8 C33 124.7(2) . .
C31 N8 C33 127.6(2) . .
O1 Ni1 N5 84.10(8) . .
O1 Ni1 N4 176.93(8) . .
N5 Ni1 N4 97.57(8) . .
O1 Ni1 N7 94.33(8) . .
N5 Ni1 N7 90.62(8) . .
N4 Ni1 N7 88.24(8) . .
O1 Ni1 N1 88.48(8) . 2_655
N5 Ni1 N1 95.19(8) . 2_655
N4 Ni1 N1 88.80(8) . 2_655
N7 Ni1 N1 173.78(8) . 2_655
O1 Ni1 O9 84.86(7) . .
N5 Ni1 O9 168.22(8) . .
N4 Ni1 O9 93.64(8) . .
N7 Ni1 O9 86.10(9) . .
N1 Ni1 O9 88.63(9) 2_655 .
C8 O1 Ni1 138.02(16) . .
C1 O4 H4A 109.5 . .
C22 O7 H7A 109.5 . .
Ni1 O9 H1W 104(2) . .
Ni1 O9 H2W 132(2) . .
H1W O9 H2W 114.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.190(4) .
C1 O4 1.320(4) .
C1 C2 1.496(4) .
C2 C3 1.379(4) .
C2 C7 1.383(4) .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.382(4) .
C5 C20 1.504(3) .
C6 C7 1.385(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.251(3) .
C8 O2 1.252(3) .
C8 C9 1.502(3) .
C9 C10 1.383(4) .
C9 C14 1.385(3) .
C10 C11 1.373(3) .
C10 H10 0.9300 .
C11 C12 1.387(4) .
C11 H11 0.9300 .
C12 C13 1.386(4) .
C12 C15 1.484(3) .
C13 C14 1.380(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.387(3) .
C15 C20 1.413(3) .
C16 C17 1.389(3) .
C16 H16 0.9300 .
C17 C18 1.411(4) .
C17 C22 1.524(4) .
C18 C19 1.394(3) .
C18 C21 1.517(4) .
C19 C20 1.383(3) .
C19 H19 0.9300 .
C21 O5 1.231(3) .
C21 O6 1.255(3) .
C22 O8 1.214(3) .
C22 O7 1.245(3) .
C23 C24 1.347(4) .
C23 N6 1.372(3) .
C23 H23 0.9300 .
C24 N5 1.377(3) .
C24 H24 0.9300 .
C25 N5 1.313(3) .
C25 N6 1.339(3) .
C25 H25 0.9300 .
C26 C27 1.375(4) .
C26 C28 1.377(4) .
C26 N6 1.432(3) .
C27 C28 1.391(3) 3_656
C27 H27 0.9300 .
C28 C27 1.391(3) 3_656
C28 C29 1.493(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.346(4) .
C30 N7 1.365(3) .
C30 H30 0.9300 .
C31 N8 1.364(4) .
C31 H31 0.9300 .
C32 N7 1.312(3) .
C32 N8 1.343(3) .
C32 H32 0.9300 .
C33 C36 1.366(4) .
C33 C34 1.376(4) .
C33 N8 1.444(3) .
C34 C36 1.395(4) 3
C34 C35 1.500(5) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C34 1.395(4) 3
C36 H36 0.9300 .
C37 N4 1.309(3) .
C37 N3 1.339(3) .
C37 H37 0.9300 .
C38 C39 1.337(4) .
C38 N3 1.366(4) .
C38 H38 0.9300 .
C39 N4 1.369(3) .
C39 H39 0.9300 .
C40 C41 1.377(4) .
C40 C45 1.392(4) .
C40 H40 0.9300 .
C41 C42 1.384(4) .
C41 N3 1.441(3) .
C42 C43 1.388(4) .
C42 C47 1.514(4) .
C43 C44 1.375(4) .
C43 H43 0.9300 .
C44 C45 1.386(4) .
C44 N2 1.439(3) .
C45 C46 1.509(4) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N1 1.309(3) .
C48 N2 1.334(4) .
C48 H48 0.9300 .
C49 C50 1.352(4) .
C49 N2 1.357(3) .
C49 H49 0.9300 .
C50 N1 1.361(4) .
C50 H50 0.9300 .
N1 Ni1 2.098(2) 2_645
N4 Ni1 2.081(2) .
N5 Ni1 2.077(2) .
N7 Ni1 2.093(2) .
Ni1 O1 2.0684(17) .
Ni1 N1 2.098(2) 2_655
Ni1 O9 2.1178(19) .
O4 H4A 0.8200 .
O7 H7A 0.8200 .
O9 H1W 0.8199(11) .
O9 H2W 0.8200(10) .
