#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:21:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229835.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_7229835
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Cai, Yan'
'Liang, Xiao-Xiao'
'Wu, Jiang'
'Shi, Zi-Fa'
'Kirillov, Alexander M.'
_publ_section_title
;
 Bringing 5-(3,4-dicarboxylphenyl)picolinic acid to crystal engineering
 research: hydrothermal assembly, structural features, and photocatalytic
 activity of Mn, Ni, Cu, and Zn coordination polymers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              906
_journal_paper_doi               10.1039/C7CE02009K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C60 H56 N6 Ni3 O22'
_chemical_formula_weight         1389.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-14 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.658(7)
_cell_angle_beta                 98.024(6)
_cell_angle_gamma                99.705(6)
_cell_formula_units_Z            1
_cell_length_a                   7.7854(5)
_cell_length_b                   13.5993(11)
_cell_length_c                   14.8167(10)
_cell_measurement_reflns_used    8535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.050
_cell_measurement_theta_min      3.376
_cell_volume                     1412.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8535
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.376
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.763
_exptl_transmission_factor_min   0.746
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+1.6031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3888
_reflns_number_total             5001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02009k2.cif
_cod_data_source_block           297-15Ni
_cod_depositor_comments
'Adding full bibliography for 7229833--7229839.cif.'
_cod_original_cell_volume        1412.78(19)
_cod_database_code               7229835
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.774
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.15242(7) 0.57472(4) 0.38112(3) 0.01811(16) Uani 1 1 d . . .
Ni2 Ni 1.0000 1.0000 1.5000 0.01752(18) Uani 1 2 d S . P
O1 O 0.1368(4) 0.2592(2) 0.3319(2) 0.0332(7) Uani 1 1 d . . .
O2 O 0.1490(4) 0.4349(2) 0.40778(19) 0.0255(6) Uani 1 1 d . . .
O3 O -0.2984(5) 0.1533(2) -0.3194(2) 0.0431(9) Uani 1 1 d . . .
O4 O -0.1594(4) 0.2879(2) -0.3531(2) 0.0275(7) Uani 1 1 d . . .
O5 O -0.4090(4) 0.4176(2) -0.35563(19) 0.0247(6) Uani 1 1 d . . .
O6 O -0.6264(4) 0.4343(3) -0.2733(2) 0.0364(8) Uani 1 1 d . . .
O7 O -0.0900(4) 0.5907(2) 0.4176(2) 0.0285(7) Uani 1 1 d . . .
H1W H -0.1717 0.5658 0.3648 0.034 Uiso 1 1 d R U .
H2W H -0.1078 0.5833 0.4704 0.034 Uiso 1 1 d R U .
O8 O 0.9558(4) 0.8366(2) 1.4495(2) 0.0331(7) Uani 1 1 d . . .
H3W H 0.9137 0.8136 1.4910 0.040 Uiso 1 1 d R U .
H4W H 1.0543 0.8172 1.4320 0.040 Uiso 1 1 d R U .
O9 O 1.2561(4) 1.0115(2) 1.4730(2) 0.0262(6) Uani 1 1 d . . .
H6W H 1.2901 1.0681 1.4590 0.031 Uiso 1 1 d R U .
H5W H 1.2600 0.9543 1.4230 0.031 Uiso 1 1 d R U .
O10 O 0.6697(4) 0.7702(2) 0.5144(2) 0.0321(7) Uani 1 1 d . . .
H8W H 0.7296 0.7612 0.5722 0.038 Uiso 1 1 d R U .
H7W H 0.5937 0.7120 0.4775 0.038 Uiso 1 1 d R U .
O11 O 0.812(3) 0.6982(15) 0.1900(18) 0.543(18) Uani 1 1 d . . .
H9W H 0.7535 0.6584 0.2141 0.652 Uiso 1 1 d R U .
H10W H 0.9023 0.7027 0.2318 0.652 Uiso 1 1 d R U .
N1 N 0.0289(4) 0.4535(2) 0.2392(2) 0.0196(7) Uani 1 1 d . . .
N2 N 0.2777(4) 0.6625(3) 0.5304(2) 0.0215(7) Uani 1 1 d . . .
N3 N 0.8924(5) 0.9794(3) 1.3518(2) 0.0271(8) Uani 1 1 d . . .
C1 C 0.1177(5) 0.3477(3) 0.3322(3) 0.0209(8) Uani 1 1 d . . .
C2 C 0.0491(5) 0.3552(3) 0.2351(3) 0.0208(8) Uani 1 1 d . . .
C3 C -0.0458(5) 0.4612(3) 0.1565(3) 0.0197(8) Uani 1 1 d . . .
H13 H -0.0636 0.5283 0.1599 0.024 Uiso 1 1 calc R U .
C4 C -0.0992(5) 0.3752(3) 0.0648(3) 0.0217(9) Uani 1 1 d . . .
C5 C -0.0701(7) 0.2765(3) 0.0618(3) 0.0338(11) Uani 1 1 d . . .
H5 H -0.1007 0.2170 0.0022 0.041 Uiso 1 1 calc R U .
C6 C 0.0037(7) 0.2666(3) 0.1469(3) 0.0354(11) Uani 1 1 d . . .
H6 H 0.0232 0.2004 0.1451 0.043 Uiso 1 1 calc R U .
C7 C -0.1875(5) 0.3888(3) -0.0245(3) 0.0195(8) Uani 1 1 d . . .
C8 C -0.2778(6) 0.4702(3) -0.0172(3) 0.0244(9) Uani 1 1 d . . .
H8 H -0.2775 0.5203 0.0448 0.029 Uiso 1 1 calc R U .
C9 C -0.3678(5) 0.4778(3) -0.1005(3) 0.0231(9) Uani 1 1 d . . .
H9 H -0.4323 0.5307 -0.0935 0.028 Uiso 1 1 calc R U .
C10 C -0.3644(5) 0.4083(3) -0.1948(3) 0.0176(8) Uani 1 1 d . . .
C11 C -0.4740(5) 0.4205(3) -0.2812(3) 0.0211(8) Uani 1 1 d . . .
C12 C -0.2677(5) 0.3286(3) -0.2037(3) 0.0164(8) Uani 1 1 d . . .
C13 C -0.2444(5) 0.2501(3) -0.3010(3) 0.0206(8) Uani 1 1 d . . .
C14 C -0.1847(5) 0.3183(3) -0.1192(3) 0.0199(8) Uani 1 1 d . . .
H14 H -0.1254 0.2631 -0.1259 0.024 Uiso 1 1 calc R U .
C15 C 0.2644(6) 0.7606(3) 0.5873(3) 0.0339(11) Uani 1 1 d . . .
H15 H 0.1965 0.7966 0.5589 0.041 Uiso 1 1 calc R U .
C16 C 0.3467(7) 0.8117(4) 0.6866(3) 0.0365(11) Uani 1 1 d . . .
H16 H 0.3368 0.8812 0.7227 0.044 Uiso 1 1 calc R U .
C17 C 0.4436(6) 0.7588(3) 0.7316(3) 0.0251(9) Uani 1 1 d . . .
C18 C 0.4586(6) 0.6571(3) 0.6725(3) 0.0248(9) Uani 1 1 d . . .
H18 H 0.5239 0.6189 0.6993 0.030 Uiso 1 1 calc R U .
C19 C 0.3769(5) 0.6133(3) 0.5744(3) 0.0230(9) Uani 1 1 d . . .
H19 H 0.3907 0.5455 0.5360 0.028 Uiso 1 1 calc R U .
C20 C 0.5259(6) 0.8040(3) 0.8383(3) 0.0254(9) Uani 1 1 d . . .
C21 C 0.6208(7) 0.9106(4) 0.8900(3) 0.0354(11) Uani 1 1 d . . .
H21 H 0.6335 0.9575 0.8572 0.043 Uiso 1 1 calc R U .
C22 C 0.6970(7) 0.9479(4) 0.9898(3) 0.0369(11) Uani 1 1 d . . .
H22 H 0.7611 1.0193 1.0228 0.044 Uiso 1 1 calc R U .
C23 C 0.6793(6) 0.8805(3) 1.0416(3) 0.0284(10) Uani 1 1 d . . .
C24 C 0.5853(7) 0.7735(4) 0.9893(3) 0.0353(11) Uani 1 1 d . . .
H24 H 0.5726 0.7265 1.0222 0.042 Uiso 1 1 calc R U .
C25 C 0.5112(6) 0.7362(4) 0.8906(3) 0.0346(11) Uani 1 1 d . . .
H25 H 0.4499 0.6642 0.8576 0.042 Uiso 1 1 calc R U .
C26 C 0.7544(6) 0.9178(3) 1.1491(3) 0.0298(10) Uani 1 1 d . . .
C27 C 0.9226(6) 0.9854(3) 1.1951(3) 0.0312(10) Uani 1 1 d . . .
H27 H 0.9930 1.0114 1.1589 0.037 Uiso 1 1 calc R U .
C28 C 0.9846(6) 1.0136(3) 1.2943(3) 0.0288(10) Uani 1 1 d . . .
H28 H 1.0974 1.0594 1.3234 0.035 Uiso 1 1 calc R U .
C29 C 0.7282(7) 0.9170(4) 1.3075(3) 0.0431(13) Uani 1 1 d . . .
H29 H 0.6592 0.8932 1.3456 0.052 Uiso 1 1 calc R U .
C30 C 0.6564(7) 0.8863(4) 1.2091(3) 0.0445(13) Uani 1 1 d . . .
H30 H 0.5407 0.8439 1.1825 0.053 Uiso 1 1 calc R U .
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
O4 Ni1 O7 86.80(11) 2_565 .
O4 Ni1 O2 178.88(10) 2_565 .
O7 Ni1 O2 94.25(11) . .
O4 Ni1 O5 87.13(11) 2_565 2_565
O7 Ni1 O5 171.77(11) . 2_565
O2 Ni1 O5 91.87(11) . 2_565
O4 Ni1 N2 92.64(12) 2_565 .
O7 Ni1 N2 89.09(12) . .
O2 Ni1 N2 87.77(12) . .
O5 Ni1 N2 85.65(12) 2_565 .
O4 Ni1 N1 101.09(12) 2_565 .
O7 Ni1 N1 92.28(12) . .
O2 Ni1 N1 78.50(11) . .
O5 Ni1 N1 94.33(11) 2_565 .
N2 Ni1 N1 166.26(12) . .
O8 Ni2 O8 180.0 . 2_778
O8 Ni2 O9 90.82(11) . .
O8 Ni2 O9 89.18(11) 2_778 .
O8 Ni2 O9 89.18(11) . 2_778
O8 Ni2 O9 90.82(11) 2_778 2_778
O9 Ni2 O9 180.0 . 2_778
O8 Ni2 N3 86.86(13) . .
O8 Ni2 N3 93.14(13) 2_778 .
O9 Ni2 N3 90.95(12) . .
O9 Ni2 N3 89.05(12) 2_778 .
O8 Ni2 N3 93.14(13) . 2_778
O8 Ni2 N3 86.86(13) 2_778 2_778
O9 Ni2 N3 89.05(12) . 2_778
O9 Ni2 N3 90.95(12) 2_778 2_778
N3 Ni2 N3 180.00(19) . 2_778
C1 O2 Ni1 116.2(2) . .
C13 O4 Ni1 131.9(2) . 2_565
C11 O5 Ni1 133.1(3) . 2_565
Ni1 O7 H1W 109.5 . .
Ni1 O7 H2W 117.5 . .
H1W O7 H2W 122.3 . .
Ni2 O8 H3W 110.1 . .
Ni2 O8 H4W 108.8 . .
H3W O8 H4W 117.2 . .
Ni2 O9 H6W 111.2 . .
Ni2 O9 H5W 110.5 . .
H6W O9 H5W 107.9 . .
H8W O10 H7W 109.4 . .
H9W O11 H10W 85.9 . .
C3 N1 C2 118.1(3) . .
C3 N1 Ni1 130.9(3) . .
C2 N1 Ni1 110.7(2) . .
C15 N2 C19 116.4(4) . .
C15 N2 Ni1 126.8(3) . .
C19 N2 Ni1 116.8(3) . .
C29 N3 C28 115.9(4) . .
C29 N3 Ni2 118.8(3) . .
C28 N3 Ni2 124.8(3) . .
O1 C1 O2 126.0(4) . .
O1 C1 C2 118.4(3) . .
O2 C1 C2 115.6(3) . .
N1 C2 C6 121.3(4) . .
N1 C2 C1 116.4(3) . .
C6 C2 C1 122.4(3) . .
N1 C3 C4 124.1(3) . .
N1 C3 H13 117.9 . .
C4 C3 H13 117.9 . .
C5 C4 C3 116.6(4) . .
C5 C4 C7 122.1(4) . .
C3 C4 C7 121.3(3) . .
C6 C5 C4 120.0(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C2 119.8(4) . .
C5 C6 H6 120.1 . .
C2 C6 H6 120.1 . .
C8 C7 C14 117.6(4) . .
C8 C7 C4 121.6(3) . .
C14 C7 C4 120.8(3) . .
C9 C8 C7 120.9(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.5 . .
C8 C9 C10 121.6(4) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C9 C10 C12 118.3(3) . .
C9 C10 C11 117.3(3) . .
C12 C10 C11 124.3(3) . .
O6 C11 O5 123.7(4) . .
O6 C11 C10 116.3(3) . .
O5 C11 C10 120.1(3) . .
C14 C12 C10 119.6(3) . .
C14 C12 C13 115.8(3) . .
C10 C12 C13 124.6(3) . .
O3 C13 O4 124.8(3) . .
O3 C13 C12 116.6(3) . .
O4 C13 C12 118.3(3) . .
C12 C14 C7 121.9(4) . .
C12 C14 H14 119.0 . .
C7 C14 H14 119.0 . .
N2 C15 C16 123.2(4) . .
N2 C15 H15 118.4 . .
C16 C15 H15 118.4 . .
C17 C16 C15 119.7(4) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 117.1(4) . .
C16 C17 C20 123.4(4) . .
C18 C17 C20 119.5(4) . .
C19 C18 C17 119.7(4) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
N2 C19 C18 123.8(4) . .
N2 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
C21 C20 C25 117.5(4) . .
C21 C20 C17 123.6(4) . .
C25 C20 C17 118.8(4) . .
C22 C21 C20 120.9(4) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 121.2(4) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C22 C23 C24 117.7(4) . .
C22 C23 C26 123.0(4) . .
C24 C23 C26 119.3(4) . .
C25 C24 C23 121.2(4) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C20 121.4(4) . .
C24 C25 H25 119.3 . .
C20 C25 H25 119.3 . .
C30 C26 C27 116.3(4) . .
C30 C26 C23 120.5(4) . .
C27 C26 C23 123.3(4) . .
C28 C27 C26 119.8(4) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
N3 C28 C27 124.0(4) . .
N3 C28 H28 118.0 . .
C27 C28 H28 118.0 . .
N3 C29 C30 123.4(4) . .
N3 C29 H29 118.3 . .
C30 C29 H29 118.3 . .
C29 C30 C26 120.6(4) . .
C29 C30 H30 119.7 . .
C26 C30 H30 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.046(3) 2_565
Ni1 O7 2.060(3) .
Ni1 O2 2.070(3) .
Ni1 O5 2.077(3) 2_565
Ni1 N2 2.101(3) .
Ni1 N1 2.126(3) .
Ni2 O8 2.028(3) .
Ni2 O8 2.028(3) 2_778
Ni2 O9 2.079(3) .
Ni2 O9 2.079(3) 2_778
Ni2 N3 2.139(3) .
Ni2 N3 2.139(3) 2_778
O1 C1 1.236(5) .
O2 C1 1.268(5) .
O3 C13 1.229(5) .
O4 C13 1.268(4) .
O4 Ni1 2.046(3) 2_565
O5 C11 1.267(4) .
O5 Ni1 2.077(3) 2_565
O6 C11 1.247(5) .
O7 H1W 0.8555 .
O7 H2W 0.8500 .
O8 H3W 0.8615 .
O8 H4W 0.8947 .
O9 H6W 0.8740 .
O9 H5W 0.8730 .
O10 H8W 0.9736 .
O10 H7W 0.8501 .
O11 H9W 0.8499 .
O11 H10W 0.8500 .
N1 C3 1.328(5) .
N1 C2 1.354(5) .
N2 C15 1.334(5) .
N2 C19 1.346(5) .
N3 C29 1.339(6) .
N3 C28 1.341(5) .
C1 C2 1.506(5) .
C2 C6 1.378(6) .
C3 C4 1.395(5) .
C3 H13 0.9300 .
C4 C5 1.384(5) .
C4 C7 1.489(5) .
C5 C6 1.372(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.390(5) .
C7 C14 1.398(5) .
C8 C9 1.378(6) .
C8 H8 0.9300 .
C9 C10 1.390(5) .
C9 H9 0.9300 .
C10 C12 1.400(5) .
C10 C11 1.512(5) .
C12 C14 1.390(5) .
C12 C13 1.518(5) .
C14 H14 0.9300 .
C15 C16 1.387(6) .
C15 H15 0.9300 .
C16 C17 1.383(6) .
C16 H16 0.9300 .
C17 C18 1.386(6) .
C17 C20 1.478(6) .
C18 C19 1.368(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.390(6) .
C20 C25 1.400(6) .
C21 C22 1.386(6) .
C21 H21 0.9300 .
C22 C23 1.390(6) .
C22 H22 0.9300 .
C23 C24 1.393(6) .
C23 C26 1.484(6) .
C24 C25 1.368(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C30 1.380(6) .
C26 C27 1.388(6) .
C27 C28 1.371(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.370(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1W O6 0.86 1.93 2.734(4) 156.9 2_465
O7 H2W O2 0.85 1.97 2.818(4) 179.6 2_566
O8 H3W O10 0.86 2.01 2.690(4) 135.5 1_556
O8 H4W O4 0.89 1.89 2.692(4) 148.8 2_666
O9 H6W O10 0.87 2.05 2.861(4) 153.4 2_777
O9 H5W O3 0.87 1.81 2.677(4) 171.8 2_666
O10 H8W O1 0.97 1.77 2.740(4) 171.8 2_666
O10 H7W O5 0.85 2.15 2.976(4) 164.9 2_565
O11 H9W O6 0.85 1.99 2.83(2) 177.9 2_565
O11 H10W O4 0.85 2.45 3.30(3) 178.6 2_665
C3 H13 O11 0.93 2.58 3.48(2) 163.6 1_455
C15 H15 O8 0.93 2.56 3.459(6) 162.5 1_454
C19 H19 O2 0.93 2.33 2.868(5) 116.2 .
C28 H28 O1 0.93 2.64 3.168(5) 116.8 1_666
C29 H29 O9 0.93 2.47 3.025(5) 118.4 2_778
O7 H1W O6 0.86 1.93 2.734(4) 156.9 2_465
O7 H2W O2 0.85 1.97 2.818(4) 179.6 2_566
O8 H3W O10 0.86 2.01 2.690(4) 135.5 1_556
O8 H4W O4 0.89 1.89 2.692(4) 148.8 2_666
O9 H6W O10 0.87 2.05 2.861(4) 153.4 2_777
O9 H5W O3 0.87 1.81 2.677(4) 171.8 2_666
O10 H8W O1 0.97 1.77 2.740(4) 171.8 2_666
O10 H7W O5 0.85 2.15 2.976(4) 164.9 2_565
O11 H9W O6 0.85 1.99 2.83(2) 177.9 2_565
O11 H10W O4 0.85 2.45 3.30(3) 178.6 2_665
C3 H13 O11 0.93 2.58 3.48(2) 163.6 1_455
C15 H15 O8 0.93 2.56 3.459(6) 162.5 1_454
C19 H19 O2 0.93 2.33 2.868(5) 116.2 .
C28 H28 O1 0.93 2.64 3.168(5) 116.8 1_666
C29 H29 O9 0.93 2.47 3.025(5) 118.4 2_778
O7 H1W O6 0.86 1.93 2.734(4) 156.9 2_465
O7 H2W O2 0.85 1.97 2.818(4) 179.6 2_566
O8 H3W O10 0.86 2.01 2.690(4) 135.5 1_556
O8 H4W O4 0.89 1.89 2.692(4) 148.8 2_666
O9 H6W O10 0.87 2.05 2.861(4) 153.4 2_777
O9 H5W O3 0.87 1.81 2.677(4) 171.8 2_666
O10 H8W O1 0.97 1.77 2.740(4) 171.8 2_666
O10 H7W O5 0.85 2.15 2.976(4) 164.9 2_565
O11 H9W O6 0.85 1.99 2.83(2) 177.9 2_565
O11 H10W O4 0.85 2.45 3.30(3) 178.6 2_665
C3 H13 O11 0.93 2.58 3.48(2) 163.6 1_455
C15 H15 O8 0.93 2.56 3.459(6) 162.5 1_454
C19 H19 O2 0.93 2.33 2.868(5) 116.2 .
C28 H28 O1 0.93 2.64 3.168(5) 116.8 1_666
C29 H29 O9 0.93 2.47 3.025(5) 118.4 2_778
O7 H1W O6 0.86 1.93 2.734(4) 156.9 2_465
O7 H2W O2 0.85 1.97 2.818(4) 179.6 2_566
O8 H3W O10 0.86 2.01 2.690(4) 135.5 1_556
O8 H4W O4 0.89 1.89 2.692(4) 148.8 2_666
O9 H6W O10 0.87 2.05 2.861(4) 153.4 2_777
O9 H5W O3 0.87 1.81 2.677(4) 171.8 2_666
O10 H8W O1 0.97 1.77 2.740(4) 171.8 2_666
O10 H7W O5 0.85 2.15 2.976(4) 164.9 2_565
O11 H9W O6 0.85 1.99 2.83(2) 177.9 2_565
O11 H10W O4 0.85 2.45 3.30(3) 178.6 2_665
C3 H13 O11 0.93 2.58 3.48(2) 163.6 1_455
C15 H15 O8 0.93 2.56 3.459(6) 162.5 1_454
C19 H19 O2 0.93 2.33 2.868(5) 116.2 .
C28 H28 O1 0.93 2.64 3.168(5) 116.8 1_666
C29 H29 O9 0.93 2.47 3.025(5) 118.4 2_778
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
Ni1 O2 C1 O1 168.1(3) .
Ni1 O2 C1 C2 -12.6(4) .
C3 N1 C2 C6 3.9(6) .
Ni1 N1 C2 C6 -170.3(3) .
C3 N1 C2 C1 -174.2(3) .
Ni1 N1 C2 C1 11.6(4) .
O1 C1 C2 N1 179.4(4) .
O2 C1 C2 N1 0.1(5) .
O1 C1 C2 C6 1.4(6) .
O2 C1 C2 C6 -177.9(4) .
C2 N1 C3 C4 -2.3(6) .
Ni1 N1 C3 C4 170.4(3) .
N1 C3 C4 C5 -0.3(6) .
N1 C3 C4 C7 178.0(3) .
C3 C4 C5 C6 1.6(6) .
C7 C4 C5 C6 -176.8(4) .
C4 C5 C6 C2 -0.1(7) .
N1 C2 C6 C5 -2.7(7) .
C1 C2 C6 C5 175.3(4) .
C5 C4 C7 C8 154.6(4) .
C3 C4 C7 C8 -23.6(6) .
C5 C4 C7 C14 -24.3(6) .
C3 C4 C7 C14 157.4(4) .
C14 C7 C8 C9 2.9(6) .
C4 C7 C8 C9 -176.1(4) .
C7 C8 C9 C10 -3.3(6) .
C8 C9 C10 C12 0.5(6) .
C8 C9 C10 C11 177.5(3) .
Ni1 O5 C11 O6 166.5(3) 2_565
Ni1 O5 C11 C10 -12.7(5) 2_565
C9 C10 C11 O6 -42.8(5) .
C12 C10 C11 O6 134.0(4) .
C9 C10 C11 O5 136.5(4) .
C12 C10 C11 O5 -46.7(5) .
C9 C10 C12 C14 2.6(5) .
C11 C10 C12 C14 -174.2(3) .
C9 C10 C12 C13 -177.1(3) .
C11 C10 C12 C13 6.1(6) .
Ni1 O4 C13 O3 147.8(4) 2_565
Ni1 O4 C13 C12 -38.1(5) 2_565
C14 C12 C13 O3 59.2(5) .
C10 C12 C13 O3 -121.0(4) .
C14 C12 C13 O4 -115.3(4) .
C10 C12 C13 O4 64.4(5) .
C10 C12 C14 C7 -3.0(6) .
C13 C12 C14 C7 176.8(3) .
C8 C7 C14 C12 0.3(6) .
C4 C7 C14 C12 179.3(3) .
C19 N2 C15 C16 0.1(6) .
Ni1 N2 C15 C16 177.6(3) .
N2 C15 C16 C17 -2.1(7) .
C15 C16 C17 C18 2.4(7) .
C15 C16 C17 C20 -175.9(4) .
C16 C17 C18 C19 -0.9(6) .
C20 C17 C18 C19 177.5(4) .
C15 N2 C19 C18 1.6(6) .
Ni1 N2 C19 C18 -176.2(3) .
C17 C18 C19 N2 -1.2(6) .
C16 C17 C20 C21 -44.7(7) .
C18 C17 C20 C21 136.9(5) .
C16 C17 C20 C25 136.5(5) .
C18 C17 C20 C25 -41.8(6) .
C25 C20 C21 C22 -0.4(7) .
C17 C20 C21 C22 -179.1(4) .
C20 C21 C22 C23 -0.7(7) .
C21 C22 C23 C24 1.2(7) .
C21 C22 C23 C26 -178.3(4) .
C22 C23 C24 C25 -0.6(7) .
C26 C23 C24 C25 178.9(4) .
C23 C24 C25 C20 -0.4(7) .
C21 C20 C25 C24 0.9(7) .
C17 C20 C25 C24 179.7(4) .
C22 C23 C26 C30 137.7(5) .
C24 C23 C26 C30 -41.8(7) .
C22 C23 C26 C27 -41.9(7) .
C24 C23 C26 C27 138.6(5) .
C30 C26 C27 C28 2.4(7) .
C23 C26 C27 C28 -178.1(4) .
C29 N3 C28 C27 -2.4(7) .
Ni2 N3 C28 C27 169.4(3) .
C26 C27 C28 N3 0.4(7) .
C28 N3 C29 C30 1.6(8) .
Ni2 N3 C29 C30 -170.7(4) .
N3 C29 C30 C26 1.1(9) .
C27 C26 C30 C29 -3.1(8) .
C23 C26 C30 C29 177.3(5) .
