#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180001 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/95/7029551.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_7029551
loop_
_publ_author_name
'Fan, Liming'
'Zhang, Xiutang'
'Zhang, Wei'
'Ding, Yuanshuai'
'Fan, Weiliu'
'Sun, Liming'
'Pang, Yue'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, crystal structures and UV-visible absorption properties of
 five metal-organic frameworks constructed from
 terphenyl-2,5,2',5'-tetracarboxylic acid and bis(imidazole) bridging
 ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6701
_journal_page_last               6710
_journal_paper_doi               10.1039/c3dt53379d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C41 H36 N6 Ni O6'
_chemical_formula_weight         767.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.636(4)
_cell_angle_beta                 114.001(4)
_cell_angle_gamma                115.893(4)
_cell_formula_units_Z            2
_cell_length_a                   12.785(3)
_cell_length_b                   13.443(4)
_cell_length_c                   14.029(4)
_cell_measurement_reflns_used    2557
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.80
_cell_volume                     1851.2(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9682
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0529
_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)+(0.0740P)²+1.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                4883
_reflns_number_total             6660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53379d2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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        1851.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3284(5) 0.5770(4) 0.6074(4) 0.0481(11) Uani 1 1 d . . .
H1 H 0.3176 0.6109 0.6615 0.058 Uiso 1 1 calc R . .
C2 C 0.3977(5) 0.5537(4) 0.4969(4) 0.0537(12) Uani 1 1 d . . .
H2 H 0.4463 0.5700 0.4602 0.064 Uiso 1 1 calc R . .
C3 C 0.3005(5) 0.4450(4) 0.4784(4) 0.0530(12) Uani 1 1 d . . .
H3 H 0.2692 0.3738 0.4272 0.064 Uiso 1 1 calc R . .
C4 C 0.1535(6) 0.3614(4) 0.5595(5) 0.0738(17) Uani 1 1 d . . .
H4A H 0.1895 0.3153 0.5914 0.089 Uiso 1 1 calc R . .
H4B H 0.0750 0.3098 0.4858 0.089 Uiso 1 1 calc R . .
C5 C 0.1113(6) 0.4054(4) 0.6312(5) 0.0588(14) Uani 1 1 d . . .
C6 C -0.0032(6) 0.4110(5) 0.5856(5) 0.0708(17) Uani 1 1 d . . .
H6 H -0.0603 0.3798 0.5085 0.085 Uiso 1 1 calc R . .
C7 C -0.0352(6) 0.4620(5) 0.6521(5) 0.0724(17) Uani 1 1 d . . .
H7 H -0.1138 0.4635 0.6192 0.087 Uiso 1 1 calc R . .
C8 C 0.0486(5) 0.5109(4) 0.7673(4) 0.0576(13) Uani 1 1 d . A .
C9 C 0.1605(5) 0.5004(5) 0.8136(4) 0.0605(14) Uani 1 1 d . . .
H9 H 0.2160 0.5290 0.8908 0.073 Uiso 1 1 calc R . .
C10 C 0.1904(6) 0.4482(5) 0.7468(5) 0.0644(14) Uani 1 1 d . . .
H10 H 0.2652 0.4414 0.7798 0.077 Uiso 1 1 calc R . .
C11 C 0.0206(5) 0.5736(4) 0.8373(4) 0.0668(15) Uani 1 1 d DU . .
C12 C -0.0394(7) 0.6341(7) 0.8170(8) 0.060(2) Uani 0.509(4) 1 d PDU A 1
H12 H -0.0668 0.6399 0.7466 0.072 Uiso 0.509(4) 1 calc PR A 1
C13 C -0.0674(8) 0.6882(8) 0.8802(7) 0.059(2) Uani 0.509(4) 1 d PDU A 1
H13 H -0.1199 0.7195 0.8496 0.071 Uiso 0.509(4) 1 calc PR A 1
C14 C -0.0231(5) 0.6972(4) 0.9816(5) 0.085(2) Uani 0.509(4) 1 d PDU A 1
C15 C 0.0298(9) 0.6220(7) 1.0247(7) 0.064(2) Uani 0.509(4) 1 d PD A 1
H15 H 0.0455 0.6142 1.0935 0.076 Uiso 0.509(4) 1 calc PR A 1
C16 C 0.0543(9) 0.5635(7) 0.9526(7) 0.065(2) Uani 0.509(4) 1 d PD A 1
H16 H 0.0912 0.5184 0.9757 0.078 Uiso 0.509(4) 1 calc PR A 1
C12' C -0.0959(9) 0.5655(8) 0.8060(8) 0.060(2) Uani 0.491(4) 1 d PD A 2
H12' H -0.1675 0.5129 0.7347 0.072 Uiso 0.491(4) 1 calc PR A 2
C13' C -0.1208(9) 0.6267(8) 0.8683(7) 0.059(2) Uani 0.491(4) 1 d PD A 2
H13' H -0.2030 0.6222 0.8362 0.071 Uiso 0.491(4) 1 calc PR A 2
C14' C -0.0231(5) 0.6972(4) 0.9816(5) 0.085(2) Uani 0.491(4) 1 d PD A 2
C15' C 0.1087(9) 0.7226(8) 1.0096(8) 0.064(2) Uani 0.491(4) 1 d PD A 2
H15' H 0.1829 0.7839 1.0758 0.076 Uiso 0.491(4) 1 calc PR A 2
C16' C 0.1315(9) 0.6594(7) 0.9419(7) 0.065(2) Uani 0.491(4) 1 d PD A 2
H16' H 0.2177 0.6738 0.9655 0.078 Uiso 0.491(4) 1 calc PR A 2
C17 C -0.0452(6) 0.7605(6) 1.0623(6) 0.097(2) Uani 1 1 d . . .
H17A H -0.0853 0.8028 1.0272 0.117 Uiso 1 1 calc R A 1
H17B H -0.1086 0.7021 1.0775 0.117 Uiso 1 1 calc R A 1
C18 C 0.1383(6) 0.8246(5) 1.2638(6) 0.0707(16) Uani 1 1 d . . .
H18 H 0.1011 0.7556 1.2783 0.085 Uiso 1 1 calc R A .
C19 C 0.2587(6) 0.9240(4) 1.3323(5) 0.0579(13) Uani 1 1 d . A .
H19 H 0.3199 0.9360 1.4042 0.070 Uiso 1 1 calc R . .
C20 C 0.1698(5) 0.9547(4) 1.1824(4) 0.0526(12) Uani 1 1 d . . .
H20 H 0.1554 0.9899 1.1289 0.063 Uiso 1 1 calc R A .
C21 C 0.4229(4) 0.8640(3) 0.6985(4) 0.0341(9) Uani 1 1 d . . .
C22 C 0.3310(4) 0.8865(4) 0.7249(3) 0.0342(9) Uani 1 1 d . . .
C23 C 0.3265(5) 0.8803(4) 0.8207(4) 0.0467(11) Uani 1 1 d . . .
H23 H 0.3844 0.8644 0.8731 0.056 Uiso 1 1 calc R . .
C24 C 0.2369(5) 0.8976(4) 0.8394(4) 0.0468(11) Uani 1 1 d . . .
H24 H 0.2375 0.8959 0.9057 0.056 Uiso 1 1 calc R . .
C25 C 0.1451(4) 0.9176(4) 0.7609(3) 0.0338(9) Uani 1 1 d . . .
C26 C 0.1518(4) 0.9291(3) 0.6644(3) 0.0301(8) Uani 1 1 d . . .
C27 C 0.2452(4) 0.9126(3) 0.6490(3) 0.0329(9) Uani 1 1 d . . .
H27 H 0.2502 0.9194 0.5855 0.039 Uiso 1 1 calc R . .
C28 C 0.0357(4) 0.9158(4) 0.7808(4) 0.0379(10) Uani 1 1 d . . .
C29 C 0.0689(4) 0.9624(3) 0.5800(3) 0.0292(8) Uani 1 1 d . . .
C30 C 0.0398(4) 1.0450(3) 0.6110(3) 0.0308(9) Uani 1 1 d . . .
H30 H 0.0661 1.0763 0.6853 0.037 Uiso 1 1 calc R . .
C31 C -0.0282(4) 1.0811(3) 0.5322(3) 0.0326(9) Uani 1 1 d . . .
H31 H -0.0470 1.1359 0.5548 0.039 Uiso 1 1 calc R . .
C32 C 0.4741(5) 0.7901(4) 0.4074(4) 0.0459(11) Uani 1 1 d . . .
H32 H 0.3904 0.7757 0.3939 0.055 Uiso 1 1 calc R . .
C33 C 0.6389(4) 0.8169(4) 0.3822(4) 0.0466(11) Uani 1 1 d . . .
H33 H 0.6912 0.8245 0.3497 0.056 Uiso 1 1 calc R . .
C34 C 0.6760(4) 0.8267(4) 0.4889(4) 0.0409(10) Uani 1 1 d . . .
H34 H 0.7594 0.8428 0.5434 0.049 Uiso 1 1 calc R . .
C35 C 0.4286(6) 0.7731(6) 0.2124(4) 0.0663(15) Uani 1 1 d . . .
H35A H 0.4587 0.8476 0.1998 0.080 Uiso 1 1 calc R . .
H35B H 0.3343 0.7377 0.1912 0.080 Uiso 1 1 calc R . .
C36 C 0.4434(5) 0.6912(5) 0.1431(4) 0.0594(14) Uani 1 1 d . . .
C37 C 0.3976(6) 0.5780(6) 0.1409(5) 0.0739(17) Uani 1 1 d . . .
H37 H 0.3503 0.5502 0.1773 0.089 Uiso 1 1 calc R . .
C38 C 0.4193(6) 0.5026(5) 0.0859(5) 0.0710(16) Uani 1 1 d . . .
H38 H 0.3875 0.4262 0.0871 0.085 Uiso 1 1 calc R . .
C39 C 0.4875(5) 0.5398(5) 0.0295(4) 0.0544(13) Uani 1 1 d . . .
C40 C 0.5316(7) 0.6536(6) 0.0309(5) 0.0789(18) Uani 1 1 d . . .
H40 H 0.5769 0.6814 -0.0069 0.095 Uiso 1 1 calc R . .
C41 C 0.5108(7) 0.7281(6) 0.0869(5) 0.0766(17) Uani 1 1 d . . .
H41 H 0.5432 0.8048 0.0864 0.092 Uiso 1 1 calc R . .
N1 N 0.4147(3) 0.6370(3) 0.5777(3) 0.0400(8) Uani 1 1 d . . .
N2 N 0.2573(4) 0.4599(3) 0.5495(3) 0.0481(10) Uani 1 1 d . . .
N3 N 0.0808(4) 0.8444(4) 1.1683(4) 0.0645(13) Uani 1 1 d . A .
N4 N 0.2790(4) 1.0061(3) 1.2809(3) 0.0414(9) Uani 1 1 d . . .
N5 N 0.5712(3) 0.8092(3) 0.5042(3) 0.0390(8) Uani 1 1 d . . .
N6 N 0.5109(4) 0.7938(3) 0.3309(3) 0.0468(9) Uani 1 1 d . . .
Ni1 Ni 0.56351(5) 0.81747(5) 0.64694(4) 0.03286(18) Uani 1 1 d . . .
O1 O 0.5025(3) 0.8407(3) 0.7673(2) 0.0395(7) Uani 1 1 d . . .
O2 O 0.4184(3) 0.8658(3) 0.6073(2) 0.0431(7) Uani 1 1 d . . .
O3 O -0.0835(3) 0.8414(3) 0.7059(2) 0.0440(7) Uani 1 1 d . . .
O4 O 0.0717(4) 0.9827(4) 0.8723(3) 0.0689(11) Uani 1 1 d . . .
O1W O 0.7030(3) 0.7714(3) 0.7307(2) 0.0420(7) Uani 1 1 d D . .
O2W O 0.7146(4) 0.8338(3) 0.9362(3) 0.0603(9) Uani 1 1 d D . .
H2W H 0.771(2) 0.796(4) 0.725(3) 0.080 Uiso 1 1 d D . .
H1W H 0.718(4) 0.795(4) 0.7942(14) 0.080 Uiso 1 1 d D . .
H3W H 0.649(3) 0.840(4) 0.904(4) 0.080 Uiso 1 1 d D . .
H4W H 0.778(3) 0.889(3) 0.994(3) 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
N1 C1 N2 111.5(4) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N1 110.0(4) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.3(4) . .
C2 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
N2 C4 C5 111.8(4) . .
N2 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C6 C5 C10 117.4(6) . .
C6 C5 C4 121.7(5) . .
C10 C5 C4 120.9(6) . .
C5 C6 C7 121.5(5) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C8 120.7(6) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C9 117.8(5) . .
C7 C8 C11 120.7(5) . .
C9 C8 C11 121.5(5) . .
C10 C9 C8 120.9(5) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C5 121.5(5) . .
C9 C10 H10 119.2 . .
C5 C10 H10 119.2 . .
C12' C11 C12 36.7(4) . .
C12' C11 C16' 117.0(7) . .
C12 C11 C16' 95.0(5) . .
C12' C11 C8 125.6(6) . .
C12 C11 C8 131.5(6) . .
C16' C11 C8 117.0(5) . .
C12' C11 C16 99.5(5) . .
C12 C11 C16 110.2(6) . .
C16' C11 C16 52.6(4) . .
C8 C11 C16 118.1(5) . .
C11 C12 C13 131.1(8) . .
C11 C12 H12 114.5 . .
C13 C12 H12 114.5 . .
C14 C13 C12 120.5(8) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.4(7) . .
C13 C14 C17 124.8(7) . .
C15 C14 C17 113.5(6) . .
C16 C15 C14 115.0(7) . .
C16 C15 H15 122.5 . .
C14 C15 H15 122.5 . .
C15 C16 C11 121.0(7) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
C11 C12' C13' 125.9(9) . .
C11 C12' H12' 117.1 . .
C13' C12' H12' 117.1 . .
C12' C13' H13' 119.7 . .
C16' C15' H15' 118.5 . .
C15' C16' C11 118.4(8) . .
C15' C16' H16' 120.8 . .
C11 C16' H16' 120.8 . .
N3 C17 C14 112.6(4) . .
N3 C17 H17A 109.1 . .
C14 C17 H17A 109.1 . .
N3 C17 H17B 109.1 . .
C14 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C19 C18 N3 106.2(5) . .
C19 C18 H18 126.9 . .
N3 C18 H18 126.9 . .
C18 C19 N4 110.0(5) . .
C18 C19 H19 125.0 . .
N4 C19 H19 125.0 . .
N4 C20 N3 111.1(5) . .
N4 C20 H20 124.4 . .
N3 C20 H20 124.4 . .
O2 C21 O1 120.6(4) . .
O2 C21 C22 119.8(3) . .
O1 C21 C22 119.6(4) . .
O2 C21 Ni1 59.0(2) . .
O1 C21 Ni1 61.6(2) . .
C22 C21 Ni1 177.0(3) . .
C23 C22 C27 118.7(4) . .
C23 C22 C21 122.6(4) . .
C27 C22 C21 118.8(4) . .
C24 C23 C22 120.4(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 121.5(4) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C24 C25 C26 118.9(4) . .
C24 C25 C28 117.2(4) . .
C26 C25 C28 123.7(3) . .
C27 C26 C25 117.9(3) . .
C27 C26 C29 118.0(3) . .
C25 C26 C29 124.1(3) . .
C22 C27 C26 122.5(4) . .
C22 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
O3 C28 O4 125.3(4) . .
O3 C28 C25 116.3(4) . .
O4 C28 C25 118.2(4) . .
C31 C29 C30 117.5(3) 2_576 .
C31 C29 C26 120.5(3) 2_576 .
C30 C29 C26 121.8(3) . .
C31 C30 C29 120.7(4) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C29 121.9(4) . 2_576
C30 C31 H31 119.1 . .
C29 C31 H31 119.1 2_576 .
N5 C32 N6 111.3(4) . .
N5 C32 H32 124.3 . .
N6 C32 H32 124.3 . .
C34 C33 N6 107.1(4) . .
C34 C33 H33 126.4 . .
N6 C33 H33 126.4 . .
C33 C34 N5 108.8(4) . .
C33 C34 H34 125.6 . .
N5 C34 H34 125.6 . .
N6 C35 C36 108.6(4) . .
N6 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
N6 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
C37 C36 C41 117.0(6) . .
C37 C36 C35 120.2(5) . .
C41 C36 C35 122.5(6) . .
C36 C37 C38 122.2(5) . .
C36 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C39 C38 C37 120.8(6) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C40 C39 C38 116.5(5) . .
C40 C39 C39 121.9(6) . 2_665
C38 C39 C39 121.6(6) . 2_665
C39 C40 C41 122.1(5) . .
C39 C40 H40 118.9 . .
C41 C40 H40 118.9 . .
C36 C41 C40 121.3(6) . .
C36 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C1 N1 C2 105.2(4) . .
C1 N1 Ni1 129.1(3) . .
C2 N1 Ni1 125.4(3) . .
C1 N2 C3 107.1(4) . .
C1 N2 C4 128.9(4) . .
C3 N2 C4 124.0(4) . .
C20 N3 C18 107.2(5) . .
C20 N3 C17 123.8(6) . .
C18 N3 C17 128.6(6) . .
C20 N4 C19 105.5(4) . .
C20 N4 Ni1 126.9(3) . 2_677
C19 N4 Ni1 127.1(3) . 2_677
C32 N5 C34 105.9(4) . .
C32 N5 Ni1 125.3(3) . .
C34 N5 Ni1 128.7(3) . .
C32 N6 C33 106.8(4) . .
C32 N6 C35 127.3(4) . .
C33 N6 C35 125.8(4) . .
N5 Ni1 N4 89.14(14) . 2_677
N5 Ni1 O1W 99.72(13) . .
N4 Ni1 O1W 89.19(13) 2_677 .
N5 Ni1 N1 90.61(14) . .
N4 Ni1 N1 176.24(14) 2_677 .
O1W Ni1 N1 87.15(13) . .
N5 Ni1 O2 98.06(12) . .
N4 Ni1 O2 91.45(13) 2_677 .
O1W Ni1 O2 162.22(12) . .
N1 Ni1 O2 92.30(13) . .
N5 Ni1 O1 159.77(12) . .
N4 Ni1 O1 91.87(13) 2_677 .
O1W Ni1 O1 100.49(11) . .
N1 Ni1 O1 89.66(12) . .
O2 Ni1 O1 61.72(11) . .
N5 Ni1 C21 128.78(14) . .
N4 Ni1 C21 92.40(14) 2_677 .
O1W Ni1 C21 131.48(13) . .
N1 Ni1 C21 90.68(13) . .
O2 Ni1 C21 30.74(12) . .
O1 Ni1 C21 30.99(12) . .
C21 O1 Ni1 87.4(2) . .
C21 O2 Ni1 90.3(2) . .
Ni1 O1W H2W 118(4) . .
Ni1 O1W H1W 99(4) . .
H2W O1W H1W 114.6(3) . .
H3W O2W H4W 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 N1 1.309(5) .
C1 N2 1.349(5) .
C1 H1 0.9300 .
C2 C3 1.347(7) .
C2 N1 1.372(6) .
C2 H2 0.9300 .
C3 N2 1.356(6) .
C3 H3 0.9300 .
C4 N2 1.481(6) .
C4 C5 1.494(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.380(8) .
C5 C10 1.388(7) .
C6 C7 1.384(8) .
C6 H6 0.9300 .
C7 C8 1.387(7) .
C7 H7 0.9300 .
C8 C9 1.390(7) .
C8 C11 1.469(7) .
C9 C10 1.374(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12' 1.319(8) .
C11 C12 1.324(8) .
C11 C16' 1.408(8) .
C11 C16 1.535(8) .
C12 C13 1.334(9) .
C12 H12 0.9300 .
C13 C14 1.267(8) .
C13 H13 0.9300 .
C14 C15 1.500(8) .
C14 C17 1.529(8) .
C15 C16 1.425(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C12' C13' 1.353(9) .
C12' H12' 0.9300 .
C13' H13' 0.9300 .
C15' C16' 1.401(9) .
C15' H15' 0.9300 .
C16' H16' 0.9300 .
C17 N3 1.468(7) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.335(8) .
C18 N3 1.364(7) .
C18 H18 0.9300 .
C19 N4 1.375(6) .
C19 H19 0.9300 .
C20 N4 1.306(6) .
C20 N3 1.345(6) .
C20 H20 0.9300 .
C21 O2 1.260(5) .
C21 O1 1.271(5) .
C21 C22 1.500(5) .
C21 Ni1 2.466(4) .
C22 C23 1.379(6) .
C22 C27 1.390(5) .
C23 C24 1.377(6) .
C23 H23 0.9300 .
C24 C25 1.398(6) .
C24 H24 0.9300 .
C25 C26 1.412(5) .
C25 C28 1.523(5) .
C26 C27 1.397(5) .
C26 C29 1.497(5) .
C27 H27 0.9300 .
C28 O3 1.245(5) .
C28 O4 1.250(5) .
C29 C31 1.394(5) 2_576
C29 C30 1.395(5) .
C30 C31 1.387(5) .
C30 H30 0.9300 .
C31 C29 1.394(5) 2_576
C31 H31 0.9300 .
C32 N5 1.311(5) .
C32 N6 1.334(6) .
C32 H32 0.9300 .
C33 C34 1.343(6) .
C33 N6 1.356(6) .
C33 H33 0.9300 .
C34 N5 1.367(5) .
C34 H34 0.9300 .
C35 N6 1.471(6) .
C35 C36 1.509(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.361(8) .
C36 C41 1.371(7) .
C37 C38 1.393(8) .
C37 H37 0.9300 .
C38 C39 1.381(7) .
C38 H38 0.9300 .
C39 C40 1.375(8) .
C39 C39 1.495(10) 2_665
C40 C41 1.382(8) .
C40 H40 0.9300 .
C41 H41 0.9300 .
N1 Ni1 2.091(3) .
N4 Ni1 2.079(4) 2_677
N5 Ni1 2.037(3) .
Ni1 N4 2.079(4) 2_677
Ni1 O1W 2.091(3) .
Ni1 O2 2.113(3) .
Ni1 O1 2.172(3) .
O1W H2W 0.8201(14) .
O1W H1W 0.8200(12) .
O2W H3W 0.8201(12) .
O2W H4W 0.8201(13) .
