#------------------------------------------------------------------------------
#$Date: 2020-09-11 05:17:09 +0300 (Fri, 11 Sep 2020) $
#$Revision: 256337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241214.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_7241214
loop_
_publ_author_name
'Chen, Chia-Jou'
'Lee, Wei-Te'
'Hu, Ji-Hong'
'Mahat Chhetri, Pradhumna'
'Chen, Jhy-Der'
_publ_section_title
;
 Structural Diversity and Modification in Ni(II) Coordination Polymers:
 Peculiar Phenomenon of Reversible Structural Transformation between 1D
 Ladder and 2D Layer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01170C
_journal_year                    2020
_chemical_formula_sum            'C33 H38 N4 Ni O9'
_chemical_formula_weight         693.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5085(5)
_cell_length_b                   16.3024(5)
_cell_length_c                   15.6590(5)
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.47
_cell_volume                     3394.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.619
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0694
_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)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3665
_reflns_number_total             6661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01170c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241214
_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   0.834
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_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_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
Ni Ni 0.74714(4) 0.79083(3) 0.85005(4) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.4385(4) 0.4869(3) 0.8824(5) 0.135(2) Uani 1 1 d . . . . .
O2 O 0.5950(4) 0.1084(3) 1.0806(3) 0.1071(19) Uani 1 1 d . . . . .
O3 O 0.8496(2) 0.72192(19) 0.9586(2) 0.0445(8) Uani 1 1 d . . . . .
O4 O 0.8404(2) 0.7023(2) 0.8178(2) 0.0443(8) Uani 1 1 d . . . . .
O5 O 1.1691(2) 0.65367(19) 1.2254(2) 0.0422(8) Uani 1 1 d . . . . .
O6 O 1.2726(2) 0.5621(2) 1.2064(2) 0.0539(10) Uani 1 1 d . . . . .
O7 O 0.8584(3) 0.8775(2) 0.8710(2) 0.0586(10) Uani 1 1 d D . . . .
H7C H 0.8461 0.9194 0.8177 0.070 Uiso 1 1 d R U . A .
N1 N 0.6255(3) 0.7105(2) 0.8144(3) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.5648(3) 0.4954(2) 0.8350(3) 0.0547(12) Uani 1 1 d . . . . .
H2A H 0.6117 0.4690 0.8263 0.066 Uiso 1 1 calc R U . . .
N3 N 0.6351(3) 0.0686(2) 0.9625(3) 0.0520(12) Uani 1 1 d . . . . .
H3A H 0.6429 0.0859 0.9139 0.062 Uiso 1 1 calc R U . . .
N4 N 0.6974(3) -0.1433(2) 0.9347(2) 0.0408(10) Uani 1 1 d . . . . .
C1 C 0.5325(4) 0.7410(3) 0.7706(4) 0.0515(14) Uani 1 1 d . . . . .
H1A H 0.5256 0.7971 0.7595 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4480(4) 0.6945(3) 0.7417(5) 0.0661(18) Uani 1 1 d . . . . .
H2B H 0.3855 0.7184 0.7089 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4554(4) 0.6115(4) 0.7613(5) 0.0748(19) Uani 1 1 d . . . . .
H3B H 0.3983 0.5787 0.7429 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5498(4) 0.5788(3) 0.8089(4) 0.0462(13) Uani 1 1 d . . . . .
C5 C 0.6320(4) 0.6295(3) 0.8337(3) 0.0400(12) Uani 1 1 d . . . . .
H5A H 0.6954 0.6069 0.8655 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5092(5) 0.4553(4) 0.8728(5) 0.081(2) Uani 1 1 d . . . . .
C7 C 0.5390(4) 0.3688(3) 0.9043(5) 0.0642(17) Uani 1 1 d . . . . .
C8 C 0.5791(5) 0.3155(3) 0.8623(5) 0.076(2) Uani 1 1 d . . . . .
H8A H 0.5918 0.3330 0.8115 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6018(5) 0.2348(3) 0.8935(5) 0.078(2) Uani 1 1 d . . . . .
H9A H 0.6276 0.1986 0.8628 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5856(4) 0.2094(3) 0.9700(4) 0.0561(15) Uani 1 1 d . . . . .
C11 C 0.5493(5) 0.2647(4) 1.0147(5) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.5419 0.2491 1.0687 0.101 Uiso 1 1 calc R U . . .
C12 C 0.5237(6) 0.3430(4) 0.9808(6) 0.095(2) Uani 1 1 d . . . . .
H12A H 0.4957 0.3788 1.0102 0.114 Uiso 1 1 calc R U . . .
C13 C 0.6061(5) 0.1247(3) 1.0097(4) 0.0610(16) Uani 1 1 d . . . . .
C14 C 0.6542(4) -0.0149(3) 0.9836(3) 0.0430(12) Uani 1 1 d . . . . .
C15 C 0.6507(5) -0.0529(3) 1.0629(4) 0.0628(16) Uani 1 1 d . . . . .
H15A H 0.6350 -0.0234 1.1061 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6716(5) -0.1365(3) 1.0739(4) 0.0631(17) Uani 1 1 d . . . . .
H16A H 0.6701 -0.1636 1.1255 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6940(4) -0.1785(3) 1.0113(4) 0.0530(14) Uani 1 1 d . . . . .
H17A H 0.7077 -0.2342 1.0211 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6784(3) -0.0628(3) 0.9227(3) 0.0395(12) Uani 1 1 d . . . . .
H18A H 0.6818 -0.0377 0.8706 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8844(3) 0.6905(3) 0.9044(3) 0.0359(11) Uani 1 1 d . . . . .
C20 C 0.9799(3) 0.6418(3) 0.9431(3) 0.0361(11) Uani 1 1 d . . . . .
C21 C 1.0384(3) 0.6442(3) 1.0382(3) 0.0341(11) Uani 1 1 d . . . . .
H21A H 1.0173 0.6745 1.0774 0.041 Uiso 1 1 calc R U . . .
C22 C 1.1280(3) 0.6013(3) 1.0744(3) 0.0313(10) Uani 1 1 d . . . . .
C23 C 1.1573(3) 0.5560(3) 1.0141(3) 0.0390(12) Uani 1 1 d . . . . .
H23A H 1.2170 0.5264 1.0387 0.047 Uiso 1 1 calc R U . . .
C24 C 1.1013(3) 0.5534(3) 0.9193(3) 0.0360(11) Uani 1 1 d . . . . .
C25 C 1.0121(3) 0.5979(3) 0.8854(3) 0.0394(12) Uani 1 1 d . . . . .
H25A H 0.9731 0.5980 0.8216 0.047 Uiso 1 1 calc R U . . .
C26 C 1.1942(3) 0.6050(3) 1.1756(3) 0.0363(11) Uani 1 1 d . . . . .
C27 C 1.1392(4) 0.5078(3) 0.8538(3) 0.0468(13) Uani 1 1 d . . . . .
C28 C 1.0522(4) 0.4747(4) 0.7681(4) 0.081(2) Uani 1 1 d . . . . .
H28A H 1.0125 0.4379 0.7874 0.121 Uiso 1 1 calc R U . . .
H28B H 1.0109 0.5195 0.7339 0.121 Uiso 1 1 calc R U . . .
H28C H 1.0783 0.4460 0.7291 0.121 Uiso 1 1 calc R U . . .
C29 C 1.2054(6) 0.4344(4) 0.9025(4) 0.091(2) Uani 1 1 d . . . . .
H29A H 1.1671 0.3965 0.9222 0.137 Uiso 1 1 calc R U . . .
H29B H 1.2283 0.4075 0.8600 0.137 Uiso 1 1 calc R U . . .
H29C H 1.2624 0.4531 0.9558 0.137 Uiso 1 1 calc R U . . .
C30 C 1.2017(5) 0.5655(4) 0.8242(5) 0.0789(19) Uani 1 1 d . . . . .
H30A H 1.2563 0.5861 0.8783 0.118 Uiso 1 1 calc R U . . .
H30B H 1.2280 0.5368 0.7853 0.118 Uiso 1 1 calc R U . . .
H30C H 1.1606 0.6104 0.7901 0.118 Uiso 1 1 calc R U . . .
C31 C 0.9613(5) 0.8837(10) 0.9265(13) 0.123(9) Uani 0.65(3) 1 d D . P A 1
H31A H 0.9860 0.9355 0.9153 0.184 Uiso 0.65(3) 1 calc R U P A 1
H31B H 0.9722 0.8798 0.9910 0.184 Uiso 0.65(3) 1 calc R U P A 1
H31C H 0.9965 0.8400 0.9113 0.184 Uiso 0.65(3) 1 calc R U P A 1
C31' C 0.918(2) 0.9144(19) 0.9560(10) 0.132(13) Uiso 0.35(3) 1 d D . P A 2
H31D H 0.9636 0.9524 0.9467 0.198 Uiso 0.35(3) 1 calc R U P A 2
H31E H 0.8755 0.9432 0.9799 0.198 Uiso 0.35(3) 1 calc R U P A 2
H31F H 0.9553 0.8731 0.9997 0.198 Uiso 0.35(3) 1 calc R U P A 2
O8 O 0.7754(3) 0.5977(3) 0.6722(3) 0.0771(12) Uani 1 1 d . . . . .
H8C H 0.7988 0.6242 0.7232 0.093 Uiso 1 1 d R U . . .
C32 C 0.6772(6) 0.6207(7) 0.6182(6) 0.150(4) Uani 1 1 d . . . . .
H32A H 0.6671 0.6767 0.6315 0.225 Uiso 1 1 calc R U . . .
H32B H 0.6317 0.5859 0.6321 0.225 Uiso 1 1 calc R U . . .
H32C H 0.6649 0.6156 0.5534 0.225 Uiso 1 1 calc R U . . .
O9 O 0.2164(12) 0.7973(10) 0.7659(12) 0.388(9) Uiso 1 1 d D . . . .
H9C H 0.2760 0.8162 0.7894 0.466 Uiso 1 1 d R U . . .
C33 C 0.1695(19) 0.809(2) 0.8275(15) 0.55(2) Uiso 1 1 d D . . . .
H33A H 0.2173 0.8312 0.8852 0.828 Uiso 1 1 calc R U . . .
H33B H 0.1441 0.7581 0.8389 0.828 Uiso 1 1 calc R U . . .
H33C H 0.1149 0.8475 0.8007 0.828 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
_geom_angle_publ_flag
O5 Ni N4 100.52(14) 4_575 1_565 ?
O5 Ni O7 87.01(13) 4_575 . ?
N4 Ni O7 89.63(15) 1_565 . ?
O5 Ni O3 164.55(13) 4_575 . ?
N4 Ni O3 94.36(13) 1_565 . ?
O7 Ni O3 88.98(13) . . ?
O5 Ni N1 86.31(13) 4_575 . ?
N4 Ni N1 91.33(15) 1_565 . ?
O7 Ni N1 173.32(14) . . ?
O3 Ni N1 97.54(14) . . ?
O5 Ni O4 103.41(12) 4_575 . ?
N4 Ni O4 155.85(13) 1_565 . ?
O7 Ni O4 88.38(14) . . ?
O3 Ni O4 61.54(12) . . ?
N1 Ni O4 93.42(14) . . ?
O5 Ni C19 133.83(14) 4_575 . ?
N4 Ni C19 124.95(15) 1_565 . ?
O7 Ni C19 85.80(15) . . ?
O3 Ni C19 30.84(13) . . ?
N1 Ni C19 99.04(15) . . ?
O4 Ni C19 30.91(13) . . ?
C19 O3 Ni 91.0(3) . . ?
C19 O4 Ni 86.9(3) . . ?
C26 O5 Ni 133.1(3) . 4_676 ?
C31 O7 Ni 135.9(5) . . ?
C31' O7 Ni 126.1(13) . . ?
C31 O7 H7C 104.4 . . ?
C31' O7 H7C 108.9 . . ?
Ni O7 H7C 116.8 . . ?
C1 N1 C5 116.2(4) . . ?
C1 N1 Ni 118.4(3) . . ?
C5 N1 Ni 125.4(3) . . ?
C6 N2 C4 123.0(4) . . ?
C6 N2 H2A 118.5 . . ?
C4 N2 H2A 118.5 . . ?
C13 N3 C14 127.3(4) . . ?
C13 N3 H3A 116.4 . . ?
C14 N3 H3A 116.4 . . ?
C18 N4 C17 117.5(4) . . ?
C18 N4 Ni 122.0(3) . 1_545 ?
C17 N4 Ni 120.1(3) . 1_545 ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C4 C3 C2 118.1(5) . . ?
C4 C3 H3B 121.0 . . ?
C2 C3 H3B 121.0 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 N2 118.8(4) . . ?
C3 C4 N2 122.3(5) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O1 C6 N2 122.4(5) . . ?
O1 C6 C7 120.4(5) . . ?
N2 C6 C7 117.2(5) . . ?
C8 C7 C12 118.8(5) . . ?
C8 C7 C6 124.5(6) . . ?
C12 C7 C6 116.8(6) . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 C13 116.7(5) . . ?
C9 C10 C13 124.5(5) . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 120.5(6) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
O2 C13 N3 122.7(5) . . ?
O2 C13 C10 120.4(5) . . ?
N3 C13 C10 116.9(5) . . ?
C18 C14 N3 117.8(4) . . ?
C18 C14 C15 118.0(4) . . ?
N3 C14 C15 124.2(4) . . ?
C16 C15 C14 117.2(5) . . ?
C16 C15 H15A 121.4 . . ?
C14 C15 H15A 121.4 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 N4 122.7(5) . . ?
C16 C17 H17A 118.6 . . ?
N4 C17 H17A 118.6 . . ?
N4 C18 C14 123.5(4) . . ?
N4 C18 H18A 118.3 . . ?
C14 C18 H18A 118.3 . . ?
O3 C19 O4 119.7(4) . . ?
O3 C19 C20 119.9(4) . . ?
O4 C19 C20 120.3(4) . . ?
O3 C19 Ni 58.2(2) . . ?
O4 C19 Ni 62.2(2) . . ?
C20 C19 Ni 170.2(3) . . ?
C25 C20 C21 119.8(4) . . ?
C25 C20 C19 120.9(4) . . ?
C21 C20 C19 119.2(4) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 C26 121.0(4) . . ?
C23 C22 C26 120.2(4) . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
C23 C24 C25 116.9(4) . . ?
C23 C24 C27 121.4(4) . . ?
C25 C24 C27 121.7(4) . . ?
C20 C25 C24 122.1(4) . . ?
C20 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
O6 C26 O5 123.6(4) . . ?
O6 C26 C22 119.0(4) . . ?
O5 C26 C22 117.4(4) . . ?
C30 C27 C28 109.8(5) . . ?
C30 C27 C29 107.9(5) . . ?
C28 C27 C29 107.2(5) . . ?
C30 C27 C24 108.9(4) . . ?
C28 C27 C24 111.5(4) . . ?
C29 C27 C24 111.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C31' H31D 109.5 . . ?
O7 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
O7 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C32 O8 H8C 111.3 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O9 H9C 109.9 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Ni O5 2.035(3) 4_575 ?
Ni N4 2.047(4) 1_565 ?
Ni O7 2.070(3) . ?
Ni O3 2.083(3) . ?
Ni N1 2.086(4) . ?
Ni O4 2.171(3) . ?
Ni C19 2.451(5) . ?
O1 C6 1.211(7) . ?
O2 C13 1.212(6) . ?
O3 C19 1.257(5) . ?
O4 C19 1.261(5) . ?
O5 C26 1.263(5) . ?
O5 Ni 2.035(3) 4_676 ?
O6 C26 1.256(5) . ?
O7 C31 1.3996(11) . ?
O7 C31' 1.3999(11) . ?
O7 H7C 1.0377 . ?
N1 C1 1.341(6) . ?
N1 C5 1.349(5) . ?
N2 C6 1.346(7) . ?
N2 C4 1.412(6) . ?
N2 H2A 0.8600 . ?
N3 C13 1.346(6) . ?
N3 C14 1.402(5) . ?
N3 H3A 0.8600 . ?
N4 C18 1.340(5) . ?
N4 C17 1.349(6) . ?
N4 Ni 2.047(4) 1_545 ?
C1 C2 1.355(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.373(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.500(7) . ?
C7 C8 1.354(8) . ?
C7 C12 1.368(8) . ?
C8 C9 1.396(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(7) . ?
C10 C13 1.494(7) . ?
C11 C12 1.375(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.382(6) . ?
C14 C15 1.407(6) . ?
C15 C16 1.392(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.336(7) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.498(6) . ?
C20 C25 1.373(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.383(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.392(6) . ?
C22 C26 1.490(6) . ?
C23 C24 1.379(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.391(6) . ?
C24 C27 1.535(6) . ?
C25 H25A 0.9300 . ?
C27 C30 1.503(7) . ?
C27 C28 1.527(7) . ?
C27 C29 1.533(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O8 C32 1.386(8) . ?
O8 H8C 0.8501 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O9 C33 1.4004(10) . ?
O9 H9C 0.8501 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
