#------------------------------------------------------------------------------
#$Date: 2019-11-05 02:02:35 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234951.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_7234951
loop_
_publ_author_name
'Liang, Jinxia'
'Zhang, Jie'
'Liang, Jinfang'
'Zhai, Lijun'
'Wu, Haonan'
'Niu, Xiaoyan'
'Hu, Tuoping'
_publ_section_title
;
 Five new coordination polymers with a Y-shaped N-heterocyclic carboxylic
 acid: structural diversity, bifunctional luminescence sensing and
 magnetic properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5767
_journal_paper_doi               10.1039/C9CE00988D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C264 H200 N40 Ni8 O40), 4(H2 O)'
_chemical_formula_sum            'C132 H108 N20 Ni4 O24'
_chemical_formula_weight         2593.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.7899(14)
_cell_length_b                   9.0952(5)
_cell_length_c                   25.9960(13)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      2.818
_cell_volume                     6334.2(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0814 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.8302. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+53.9734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             5788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00988d2.cif
_cod_data_source_block           mo_0929_12_0ma
_cod_database_code               7234951
_shelx_shelxl_version_number     2018/3
_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_max   0.937
_shelx_estimated_absorpt_t_min   0.879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C23, C24, C24A, C25, C25A, C26, C32, C32A, C33, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
4.a Free rotating group:
 O6(H6A,H6B)
4.b Rotating group:
 O5(H5A,H5B)
4.c Ternary CH refined with riding coordinates:
 C6(H6)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
 C24A(H24A), C25(H25), C25A(H25A), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C32A(H32A), C33(H33), C33A(H33A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36605(3) 0.91906(11) 0.84644(3) 0.0350(2) Uani 1 1 d . . . . .
O1 O 0.40156(16) 0.7986(6) 0.78981(15) 0.0378(11) Uani 1 1 d . . . . .
O2 O 0.34587(17) 0.6170(6) 0.78231(19) 0.0511(14) Uani 1 1 d . . . . .
O3 O 0.40662(15) 0.2092(6) 0.39866(16) 0.0377(11) Uani 1 1 d . . . . .
O4 O 0.34491(17) 0.3421(7) 0.43262(19) 0.0531(15) Uani 1 1 d . . . . .
O5 O 0.30399(16) 0.7825(7) 0.85109(17) 0.0510(14) Uani 1 1 d . . . . .
H5A H 0.303593 0.729994 0.880808 0.077 Uiso 1 1 d GR . . . .
H5B H 0.304913 0.710773 0.826849 0.077 Uiso 1 1 d GR . . . .
N1 N 0.52586(18) 0.2445(6) 0.63191(19) 0.0288(11) Uani 1 1 d . . . . .
N2 N 0.49449(19) 0.1253(6) 0.6353(2) 0.0378(13) Uani 1 1 d . . . . .
N3 N 0.57330(18) 0.0613(6) 0.65408(19) 0.0335(12) Uani 1 1 d . . . . .
N4 N 0.3304(2) 1.0293(8) 0.78517(19) 0.0460(16) Uani 1 1 d . . . . .
N5 N 0.16322(19) 1.4683(7) 0.41191(19) 0.0413(15) Uani 1 1 d . . . . .
C1 C 0.3864(2) 0.6794(8) 0.7711(2) 0.0349(15) Uani 1 1 d . . . . .
C2 C 0.4190(2) 0.6064(8) 0.7321(2) 0.0326(15) Uani 1 1 d . . . . .
C3 C 0.4563(2) 0.6777(8) 0.7063(3) 0.0380(16) Uani 1 1 d . . . . .
H3 H 0.462032 0.778677 0.713527 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4860(2) 0.6093(7) 0.6701(2) 0.0356(15) Uani 1 1 d . . . . .
H4 H 0.511330 0.662701 0.652621 0.043 Uiso 1 1 calc R . . . .
C5 C 0.4785(2) 0.4640(7) 0.6597(2) 0.0331(14) Uani 1 1 d . . . . .
C6 C 0.5075(2) 0.3892(7) 0.6167(2) 0.0317(14) Uani 1 1 d . . . . .
H6 H 0.537218 0.451834 0.609005 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5249(2) 0.0184(8) 0.6483(3) 0.0389(16) Uani 1 1 d . . . . .
H7 H 0.514164 -0.080152 0.653116 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5724(2) 0.2046(8) 0.6430(2) 0.0331(15) Uani 1 1 d . . . . .
H8 H 0.600542 0.268047 0.642996 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4776(2) 0.3740(7) 0.5666(2) 0.0304(14) Uani 1 1 d . . . . .
C10 C 0.4966(2) 0.2932(8) 0.5263(2) 0.0371(15) Uani 1 1 d . . . . .
H10 H 0.529182 0.252525 0.528871 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4688(2) 0.2707(8) 0.4823(2) 0.0355(15) Uani 1 1 d . . . . .
H11 H 0.482581 0.215284 0.454757 0.043 Uiso 1 1 calc R . . . .
C12 C 0.4213(2) 0.3273(8) 0.4776(2) 0.0338(15) Uani 1 1 d . . . . .
C13 C 0.3885(2) 0.2900(8) 0.4327(2) 0.0389(16) Uani 1 1 d . . . . .
C14 C 0.4034(3) 0.4166(9) 0.5168(3) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.371955 0.463418 0.513060 0.060 Uiso 1 1 calc R . . . .
C15 C 0.4309(3) 0.4383(9) 0.5613(3) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.417751 0.497401 0.588199 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4417(3) 0.3858(9) 0.6865(3) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.436919 0.283714 0.680478 0.072 Uiso 1 1 calc R . . . .
C17 C 0.4123(3) 0.4602(9) 0.7221(3) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.386824 0.408099 0.739922 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3585(3) 1.0715(9) 0.7450(3) 0.0480(19) Uani 1 1 d . . . . .
H18 H 0.393752 1.068395 0.748513 0.058 Uiso 1 1 calc R . . . .
C19 C 0.3388(3) 1.1188(9) 0.6994(3) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.360496 1.145073 0.671981 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2878(3) 1.1290(9) 0.6925(2) 0.0424(17) Uani 1 1 d . . . . .
C21 C 0.2590(3) 1.0757(13) 0.7325(3) 0.074(3) Uani 1 1 d . . . . .
H21 H 0.223728 1.070657 0.728973 0.088 Uiso 1 1 calc R . . . .
C22 C 0.2816(3) 1.0297(15) 0.7776(3) 0.086(4) Uani 1 1 d . . . . .
H22 H 0.260737 0.996470 0.804833 0.104 Uiso 1 1 calc R . . . .
C23 C 0.2653(2) 1.1827(9) 0.6437(2) 0.0414(17) Uani 1 1 d . U . . .
C24 C 0.2169(5) 1.238(3) 0.6430(5) 0.067(6) Uani 0.68(2) 1 d . U P A 1
H24 H 0.197900 1.240010 0.673868 0.081 Uiso 0.68(2) 1 calc R . P A 1
C24A C 0.2173(10) 1.156(3) 0.6303(11) 0.034(6) Uani 0.32(2) 1 d . U P A 2
H24A H 0.197045 1.104272 0.654241 0.041 Uiso 0.32(2) 1 calc R . P A 2
C25 C 0.1964(5) 1.289(3) 0.5979(5) 0.059(5) Uani 0.68(2) 1 d . U P A 1
H25 H 0.163151 1.325520 0.598032 0.071 Uiso 0.68(2) 1 calc R . P A 1
C25A C 0.1959(10) 1.197(4) 0.5845(10) 0.040(7) Uani 0.32(2) 1 d . U P A 2
H25A H 0.163458 1.163858 0.575236 0.048 Uiso 0.32(2) 1 calc R . P A 2
C26 C 0.2231(2) 1.2890(9) 0.5521(2) 0.0393(16) Uani 1 1 d . U . . .
C27 C 0.2019(2) 1.3472(9) 0.5035(2) 0.0421(18) Uani 1 1 d . . . . .
C28 C 0.1515(2) 1.3784(9) 0.4971(2) 0.0424(18) Uani 1 1 d . . . . .
H28 H 0.128643 1.357670 0.524093 0.051 Uiso 1 1 calc R . . . .
C29 C 0.1341(2) 1.4397(9) 0.4514(2) 0.0455(19) Uani 1 1 d . . . . .
H29 H 0.099609 1.462045 0.448668 0.055 Uiso 1 1 calc R . . . .
C30 C 0.2117(3) 1.4457(13) 0.4185(3) 0.078(4) Uani 1 1 d . . . . .
H30 H 0.233747 1.472306 0.391500 0.093 Uiso 1 1 calc R . . . .
C31 C 0.2318(3) 1.3856(14) 0.4628(3) 0.086(4) Uani 1 1 d . . . . .
H31 H 0.266778 1.370566 0.464996 0.104 Uiso 1 1 calc R . . . .
C32 C 0.2705(5) 1.235(2) 0.5528(4) 0.050(4) Uani 0.68(2) 1 d . U P A 1
H32 H 0.289861 1.236089 0.522194 0.060 Uiso 0.68(2) 1 calc R . P A 1
C32A C 0.2732(11) 1.324(5) 0.5652(15) 0.068(12) Uani 0.32(2) 1 d . U P A 2
H32A H 0.292226 1.381033 0.541536 0.081 Uiso 0.32(2) 1 calc R . P A 2
C33 C 0.2907(4) 1.178(2) 0.5975(4) 0.053(5) Uani 0.68(2) 1 d . U P A 1
H33 H 0.322879 1.134242 0.596419 0.064 Uiso 0.68(2) 1 calc R . P A 1
C33A C 0.2949(9) 1.282(4) 0.6090(10) 0.047(7) Uani 0.32(2) 1 d . U P A 2
H33A H 0.327643 1.312961 0.617890 0.056 Uiso 0.32(2) 1 calc R . P A 2
O6 O 0.3342(4) 0.4062(11) 0.8597(4) 0.138(4) Uani 1 1 d . . . . .
H6A H 0.326391 0.496295 0.851819 0.207 Uiso 1 1 d G . . . .
H6B H 0.336674 0.406597 0.893088 0.207 Uiso 1 1 d G . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O3 85.84(17) . 7_566
O1 Ni1 O5 95.32(19) . .
O1 Ni1 N3 88.03(19) . 3_666
O1 Ni1 N4 85.6(2) . .
O1 Ni1 N5 172.2(2) . 2_575
O3 Ni1 N4 171.4(2) 7_566 .
O3 Ni1 N5 86.6(2) 7_566 2_575
O5 Ni1 O3 92.56(19) . 7_566
O5 Ni1 N4 88.0(2) . .
O5 Ni1 N5 86.9(2) . 2_575
N3 Ni1 O3 86.87(19) 3_666 7_566
N3 Ni1 O5 176.6(2) 3_666 .
N3 Ni1 N4 93.0(2) 3_666 .
N3 Ni1 N5 89.6(2) 3_666 2_575
N4 Ni1 N5 102.0(2) . 2_575
C1 O1 Ni1 125.7(4) . .
C13 O3 Ni1 125.9(4) . 7_565
Ni1 O5 H5A 111.9 . .
Ni1 O5 H5B 111.6 . .
H5A O5 H5B 102.3 . .
N2 N1 C6 121.5(5) . .
C8 N1 N2 110.1(5) . .
C8 N1 C6 128.4(5) . .
C7 N2 N1 102.8(5) . .
C7 N3 Ni1 124.4(5) . 3_646
C8 N3 Ni1 128.4(4) . 3_646
C8 N3 C7 103.8(5) . .
C18 N4 Ni1 118.0(5) . .
C22 N4 Ni1 124.1(6) . .
C22 N4 C18 116.0(6) . .
C29 N5 Ni1 120.0(4) . 2_574
C29 N5 C30 116.6(6) . .
C30 N5 Ni1 122.5(5) . 2_574
O1 C1 O2 125.4(6) . .
O1 C1 C2 117.1(6) . .
O2 C1 C2 117.5(6) . .
C3 C2 C1 123.4(6) . .
C17 C2 C1 118.9(6) . .
C17 C2 C3 117.7(6) . .
C2 C3 H3 118.6 . .
C2 C3 C4 122.8(6) . .
C4 C3 H3 118.6 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(6) . .
C5 C4 H4 120.4 . .
C4 C5 C6 120.2(6) . .
C4 C5 C16 119.8(6) . .
C16 C5 C6 119.8(6) . .
N1 C6 C5 112.0(5) . .
N1 C6 H6 107.3 . .
N1 C6 C9 109.0(5) . .
C5 C6 H6 107.3 . .
C5 C6 C9 113.5(5) . .
C9 C6 H6 107.3 . .
N2 C7 N3 114.0(6) . .
N2 C7 H7 123.0 . .
N3 C7 H7 123.0 . .
N1 C8 N3 109.3(6) . .
N1 C8 H8 125.3 . .
N3 C8 H8 125.3 . .
C10 C9 C6 120.0(6) . .
C10 C9 C15 118.8(6) . .
C15 C9 C6 121.1(6) . .
C9 C10 H10 119.7 . .
C9 C10 C11 120.6(6) . .
C11 C10 H10 119.7 . .
C10 C11 H11 119.5 . .
C12 C11 C10 121.1(6) . .
C12 C11 H11 119.5 . .
C11 C12 C13 121.6(6) . .
C11 C12 C14 118.1(6) . .
C14 C12 C13 120.2(6) . .
O3 C13 O4 125.5(6) . .
O3 C13 C12 117.3(6) . .
O4 C13 C12 117.2(6) . .
C12 C14 H14 119.5 . .
C15 C14 C12 120.9(6) . .
C15 C14 H14 119.5 . .
C9 C15 H15 119.9 . .
C14 C15 C9 120.1(6) . .
C14 C15 H15 119.9 . .
C5 C16 H16 120.6 . .
C17 C16 C5 118.9(7) . .
C17 C16 H16 120.6 . .
C2 C17 C16 121.6(7) . .
C2 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
N4 C18 H18 118.4 . .
N4 C18 C19 123.3(6) . .
C19 C18 H18 118.4 . .
C18 C19 H19 119.5 . .
C18 C19 C20 121.0(7) . .
C20 C19 H19 119.5 . .
C19 C20 C21 115.6(6) . .
C19 C20 C23 122.3(6) . .
C21 C20 C23 122.0(6) . .
C20 C21 H21 120.0 . .
C20 C21 C22 119.9(7) . .
C22 C21 H21 120.0 . .
N4 C22 C21 123.9(7) . .
N4 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
C20 C23 C33A 119.7(10) . .
C24 C23 C20 120.5(8) . .
C24A C23 C20 123.1(12) . .
C24A C23 C33A 117.1(14) . .
C33 C23 C20 122.1(7) . .
C33 C23 C24 117.3(8) . .
C23 C24 H24 119.8 . .
C25 C24 C23 120.4(11) . .
C25 C24 H24 119.8 . .
C23 C24A H24A 117.6 . .
C23 C24A C25A 125(2) . .
C25A C24A H24A 117.6 . .
C24 C25 H25 119.2 . .
C24 C25 C26 121.6(11) . .
C26 C25 H25 119.2 . .
C24A C25A H25A 121.1 . .
C24A C25A C26 118(2) . .
C26 C25A H25A 121.1 . .
C25 C26 C27 122.1(8) . .
C25A C26 C27 121.8(11) . .
C25A C26 C32A 119.1(16) . .
C32 C26 C25 118.0(9) . .
C32 C26 C27 119.9(7) . .
C32A C26 C27 119.0(13) . .
C28 C27 C26 123.3(6) . .
C31 C27 C26 121.6(6) . .
C31 C27 C28 114.9(6) . .
C27 C28 H28 119.7 . .
C29 C28 C27 120.6(6) . .
C29 C28 H28 119.7 . .
N5 C29 C28 123.2(6) . .
N5 C29 H29 118.4 . .
C28 C29 H29 118.4 . .
N5 C30 H30 118.3 . .
N5 C30 C31 123.4(7) . .
C31 C30 H30 118.3 . .
C27 C31 C30 121.1(7) . .
C27 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C26 C32 H32 119.6 . .
C26 C32 C33 120.8(10) . .
C33 C32 H32 119.6 . .
C26 C32A H32A 118.4 . .
C33A C32A C26 123(2) . .
C33A C32A H32A 118.4 . .
C23 C33 C32 121.8(10) . .
C23 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C23 C33A H33A 121.4 . .
C32A C33A C23 117(2) . .
C32A C33A H33A 121.4 . .
H6A O6 H6B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.067(4) .
Ni1 O3 2.094(5) 7_566
Ni1 O5 2.079(5) .
Ni1 N3 2.077(5) 3_666
Ni1 N4 2.110(6) .
Ni1 N5 2.136(5) 2_575
O1 C1 1.256(8) .
O2 C1 1.258(8) .
O3 C13 1.248(8) .
O4 C13 1.261(8) .
O5 H5A 0.9085 .
O5 H5B 0.9076 .
N1 N2 1.374(7) .
N1 C6 1.460(8) .
N1 C8 1.330(8) .
N2 C7 1.313(8) .
N3 C7 1.362(8) .
N3 C8 1.334(9) .
N4 C18 1.342(9) .
N4 C22 1.323(9) .
N5 C29 1.315(8) .
N5 C30 1.325(9) .
C1 C2 1.496(9) .
C2 C3 1.368(9) .
C2 C17 1.367(10) .
C3 H3 0.9500 .
C3 C4 1.380(9) .
C4 H4 0.9500 .
C4 C5 1.363(9) .
C5 C6 1.521(9) .
C5 C16 1.402(9) .
C6 H6 1.0000 .
C6 C9 1.534(8) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.377(9) .
C9 C15 1.388(9) .
C10 H10 0.9500 .
C10 C11 1.383(9) .
C11 H11 0.9500 .
C11 C12 1.378(9) .
C12 C13 1.499(9) .
C12 C14 1.388(9) .
C14 H14 0.9500 .
C14 C15 1.385(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.392(10) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C18 C19 1.369(9) .
C19 H19 0.9500 .
C19 C20 1.379(9) .
C20 C21 1.383(10) .
C20 C23 1.486(9) .
C21 H21 0.9500 .
C21 C22 1.386(10) .
C22 H22 0.9500 .
C23 C24 1.390(15) .
C23 C24A 1.35(3) .
C23 C33 1.381(12) .
C23 C33A 1.50(2) .
C24 H24 0.9500 .
C24 C25 1.379(17) .
C24A H24A 0.9500 .
C24A C25A 1.37(3) .
C25 H25 0.9500 .
C25 C26 1.389(13) .
C25A H25A 0.9500 .
C25A C26 1.39(2) .
C26 C27 1.483(9) .
C26 C32 1.360(14) .
C26 C32A 1.42(3) .
C27 C28 1.391(9) .
C27 C31 1.372(10) .
C28 H28 0.9500 .
C28 C29 1.391(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C30 C31 1.382(10) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.383(16) .
C32A H32A 0.9500 .
C32A C33A 1.34(4) .
C33 H33 0.9500 .
C33A H33A 0.9500 .
O6 H6A 0.8703 .
O6 H6B 0.8697 .
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 O1 C1 O2 3.2(9) .
Ni1 O1 C1 C2 -177.2(4) .
Ni1 O3 C13 O4 -21.8(11) 7_565
Ni1 O3 C13 C12 157.6(5) 7_565
Ni1 N3 C7 N2 -161.7(5) 3_646
Ni1 N3 C8 N1 160.3(4) 3_646
Ni1 N4 C18 C19 167.6(7) .
Ni1 N4 C22 C21 -166.4(9) .
Ni1 N5 C29 C28 -174.2(6) 2_574
Ni1 N5 C30 C31 173.7(9) 2_574
O1 C1 C2 C3 -17.9(9) .
O1 C1 C2 C17 160.8(7) .
O2 C1 C2 C3 161.7(6) .
O2 C1 C2 C17 -19.6(10) .
N1 N2 C7 N3 0.9(7) .
N1 C6 C9 C10 -46.6(8) .
N1 C6 C9 C15 132.2(7) .
N2 N1 C6 C5 75.2(7) .
N2 N1 C6 C9 -51.2(7) .
N2 N1 C8 N3 -0.3(7) .
N4 C18 C19 C20 1.5(14) .
N5 C30 C31 C27 -1(2) .
C1 C2 C3 C4 -179.6(6) .
C1 C2 C17 C16 -179.5(7) .
C2 C3 C4 C5 -0.7(10) .
C3 C2 C17 C16 -0.7(12) .
C3 C4 C5 C6 174.4(6) .
C3 C4 C5 C16 -1.3(10) .
C4 C5 C6 N1 136.6(6) .
C4 C5 C6 C9 -99.5(7) .
C4 C5 C16 C17 2.2(12) .
C5 C6 C9 C10 -172.2(6) .
C5 C6 C9 C15 6.6(9) .
C5 C16 C17 C2 -1.1(14) .
C6 N1 N2 C7 178.2(6) .
C6 N1 C8 N3 -178.7(5) .
C6 C5 C16 C17 -173.5(7) .
C6 C9 C10 C11 175.8(6) .
C6 C9 C15 C14 -176.5(7) .
C7 N3 C8 N1 0.8(7) .
C8 N1 N2 C7 -0.4(7) .
C8 N1 C6 C5 -106.5(7) .
C8 N1 C6 C9 127.0(6) .
C8 N3 C7 N2 -1.1(8) .
C9 C10 C11 C12 -0.5(11) .
C10 C9 C15 C14 2.3(12) .
C10 C11 C12 C13 -173.1(6) .
C10 C11 C12 C14 4.5(11) .
C11 C12 C13 O3 -2.3(10) .
C11 C12 C13 O4 177.2(7) .
C11 C12 C14 C15 -5.2(12) .
C12 C14 C15 C9 1.9(13) .
C13 C12 C14 C15 172.4(7) .
C14 C12 C13 O3 -179.9(7) .
C14 C12 C13 O4 -0.4(11) .
C15 C9 C10 C11 -3.0(10) .
C16 C5 C6 N1 -47.7(8) .
C16 C5 C6 C9 76.2(8) .
C17 C2 C3 C4 1.7(11) .
C18 N4 C22 C21 -2.6(17) .
C18 C19 C20 C21 -5.8(13) .
C18 C19 C20 C23 178.8(8) .
C19 C20 C21 C22 5.9(15) .
C19 C20 C23 C24 -158.4(15) .
C19 C20 C23 C24A 160.7(18) .
C19 C20 C23 C33 22.8(16) .
C19 C20 C23 C33A -24(2) .
C20 C21 C22 N4 -1.9(19) .
C20 C23 C24 C25 179.2(13) .
C20 C23 C24A C25A -177(2) .
C20 C23 C33 C32 -176.7(12) .
C20 C23 C33A C32A 179(2) .
C21 C20 C23 C24 26.5(18) .
C21 C20 C23 C24A -14(2) .
C21 C20 C23 C33 -152.3(13) .
C21 C20 C23 C33A 160.5(18) .
C22 N4 C18 C19 2.8(14) .
C23 C20 C21 C22 -178.6(10) .
C23 C24 C25 C26 -1(3) .
C23 C24A C25A C26 -8(4) .
C24 C23 C33 C32 4(2) .
C24 C25 C26 C27 -178.5(13) .
C24 C25 C26 C32 1(2) .
C24A C23 C33A C32A -6(3) .
C24A C25A C26 C27 -176.0(17) .
C24A C25A C26 C32A 6(3) .
C25 C26 C27 C28 -13.3(17) .
C25 C26 C27 C31 161.2(15) .
C25 C26 C32 C33 2(2) .
C25A C26 C27 C28 32(2) .
C25A C26 C27 C31 -154(2) .
C25A C26 C32A C33A -5(5) .
C26 C27 C28 C29 176.8(8) .
C26 C27 C31 C30 -177.1(10) .
C26 C32 C33 C23 -5(2) .
C26 C32A C33A C23 5(5) .
C27 C26 C32 C33 -178.9(12) .
C27 C26 C32A C33A 177(3) .
C27 C28 C29 N5 1.7(13) .
C28 C27 C31 C30 -2.2(16) .
C29 N5 C30 C31 4.6(16) .
C30 N5 C29 C28 -4.8(13) .
C31 C27 C28 C29 1.9(13) .
C32 C26 C27 C28 167.4(12) .
C32 C26 C27 C31 -18.0(16) .
C32A C26 C27 C28 -150(3) .
C32A C26 C27 C31 24(3) .
C33 C23 C24 C25 -2(2) .
C33A C23 C24A C25A 8(3) .
