#------------------------------------------------------------------------------
#$Date: 2020-09-11 05:17:09 +0300 (Fri, 11 Sep 2020) $
#$Revision: 256337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241212.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_7241212
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            'C30 H32 N4 Ni O9'
_chemical_formula_weight         651.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.7397(15)
_cell_angle_beta                 90.0977(14)
_cell_angle_gamma                104.6997(13)
_cell_formula_units_Z            2
_cell_length_a                   10.0292(4)
_cell_length_b                   11.1247(5)
_cell_length_c                   15.8806(7)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.24
_cell_volume                     1711.70(13)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.895
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       sheet
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      19.870
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0856P)²+4.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5689
_reflns_number_total             6719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01170c2.cif
_cod_data_source_block           5
_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_database_code               7241212
_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_min   0.890
_shelx_estimated_absorpt_t_max   0.982
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.08767(4) 0.36187(4) 1.38907(3) 0.02100(16) Uani 1 1 d . . . . .
O1 O 0.8479(4) 0.6146(3) 1.0226(2) 0.0565(9) Uani 1 1 d . . . . .
O2 O 1.141(2) 1.191(2) 0.8154(12) 0.057(4) Uani 0.5 1 d . . P A 1
O2' O 1.093(3) 1.188(3) 0.8276(15) 0.082(8) Uani 0.5 1 d . . P A 2
O3 O 0.9189(3) 0.2010(2) 1.35413(17) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.8849(3) 0.3680(2) 1.42067(16) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.2453(3) 0.2973(2) 1.34600(17) 0.0290(6) Uani 1 1 d . . . . .
O6 O 0.4239(3) 0.4553(3) 1.3855(3) 0.0616(11) Uani 1 1 d . . . . .
O7 O 1.2051(3) 0.5324(2) 1.43467(18) 0.0306(6) Uani 1 1 d . . . . .
N1 N 1.0700(3) 0.4447(3) 1.2746(2) 0.0286(7) Uani 1 1 d . . . . .
N2 N 1.0739(4) 0.6550(4) 1.0616(2) 0.0444(9) Uani 1 1 d . . . . .
H2A H 1.155281 0.692681 1.046084 0.053 Uiso 1 1 calc R U . . .
N3 N 1.0800(4) 1.0505(3) 0.7095(2) 0.0355(8) Uani 1 1 d . . . . .
H3A H 1.064701 0.972404 0.695830 0.043 Uiso 1 1 calc R U . . .
N4 N 1.1036(3) 1.2745(3) 0.5024(2) 0.0271(7) Uani 1 1 d . . . . .
C1 C 1.1863(4) 0.5028(4) 1.2370(3) 0.0359(9) Uani 1 1 d . . . . .
H1A H 1.269850 0.498245 1.260409 0.043 Uiso 1 1 calc R U . . .
C2 C 1.1893(5) 0.5687(4) 1.1657(3) 0.0387(10) Uani 1 1 d . . . . .
H2B H 1.273129 0.606514 1.141722 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0665(5) 0.5785(4) 1.1295(3) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.9456(5) 0.5165(4) 1.1661(3) 0.0418(11) Uani 1 1 d . . . . .
H4B H 0.860673 0.518532 1.143354 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9529(4) 0.4511(4) 1.2372(3) 0.0370(10) Uani 1 1 d . . . . .
H5A H 0.870438 0.408709 1.260667 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9661(6) 0.6766(4) 1.0169(3) 0.0453(11) Uani 1 1 d . . . . .
C7 C 1.0047(6) 0.7823(4) 0.9592(3) 0.0445(11) Uani 1 1 d . . . . .
C8 C 1.1128(6) 0.8868(5) 0.9772(3) 0.0562(14) Uani 1 1 d . . . . .
H8A H 1.167539 0.891391 1.025202 0.067 Uiso 1 1 calc R U . . .
C9 C 1.1386(7) 0.9846(5) 0.9230(3) 0.0574(14) Uani 1 1 d . . . . .
H9A H 1.208545 1.055943 0.935696 0.069 Uiso 1 1 calc R U . . .
C10 C 1.0600(6) 0.9754(4) 0.8500(3) 0.0440(11) Uani 1 1 d . . . . .
C11 C 0.9545(6) 0.8706(4) 0.8320(3) 0.0479(12) Uani 1 1 d . . . . .
H11A H 0.903453 0.863257 0.782171 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9246(6) 0.7762(5) 0.8883(3) 0.0488(12) Uani 1 1 d . . . . .
H12A H 0.849542 0.708196 0.877915 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0894(6) 1.0833(4) 0.7935(3) 0.0480(12) Uani 1 1 d . . . . .
C14 C 1.0929(4) 1.1312(3) 0.6433(2) 0.0291(8) Uani 1 1 d . . . . .
C15 C 1.1250(5) 1.0889(4) 0.5643(3) 0.0343(9) Uani 1 1 d . . . . .
H15A H 1.143677 1.011343 0.556882 0.041 Uiso 1 1 calc R U . . .
C16 C 1.1290(5) 1.1625(4) 0.4973(3) 0.0340(9) Uani 1 1 d . . . . .
H16A H 1.150703 1.132481 0.444817 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0759(5) 1.3158(4) 0.5789(3) 0.0345(9) Uani 1 1 d . . . . .
H17A H 1.059314 1.394341 0.584533 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0703(5) 1.2486(4) 0.6505(3) 0.0381(10) Uani 1 1 d . . . . .
H18A H 1.051559 1.281903 0.702591 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8370(4) 0.2624(3) 1.3832(2) 0.0231(7) Uani 1 1 d . . . . .
C20 C 0.6850(4) 0.2143(3) 1.3702(2) 0.0266(8) Uani 1 1 d . . . . .
C21 C 0.6272(4) 0.0901(4) 1.3491(3) 0.0383(10) Uani 1 1 d . . . . .
H21A H 0.684582 0.036422 1.344182 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4844(4) 0.0415(3) 1.3347(4) 0.0482(12) Uani 1 1 d D . . . .
C23 C 0.4064(4) 0.1296(4) 1.3391(3) 0.0387(10) Uani 1 1 d . . . . .
H23A H 0.312270 0.102770 1.327746 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4625(4) 0.2550(4) 1.3596(3) 0.0296(8) Uani 1 1 d . . . . .
C25 C 0.6028(4) 0.2973(4) 1.3765(3) 0.0289(8) Uani 1 1 d . . . . .
H25A H 0.641398 0.380671 1.391814 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3716(4) 0.3436(4) 1.3649(3) 0.0325(9) Uani 1 1 d . . . . .
C27 C 0.4317(10) -0.0966(4) 1.3188(6) 0.105(3) Uiso 0.5 1 d D . P B 1
C28 C 0.2776(10) -0.1358(16) 1.3247(10) 0.105(3) Uiso 0.5 1 d D . P B 1
H28A H 0.246170 -0.224235 1.314366 0.158 Uiso 0.5 1 calc R U P B 1
H28B H 0.250587 -0.113530 1.380098 0.158 Uiso 0.5 1 calc R U P B 1
H28C H 0.237328 -0.094663 1.283534 0.158 Uiso 0.5 1 calc R U P B 1
C29 C 0.4976(13) -0.1341(15) 1.2404(6) 0.105(3) Uiso 0.5 1 d D . P B 1
H29A H 0.595872 -0.102926 1.245277 0.158 Uiso 0.5 1 calc R U P B 1
H29B H 0.474460 -0.223224 1.233335 0.158 Uiso 0.5 1 calc R U P B 1
H29C H 0.464558 -0.100209 1.192465 0.158 Uiso 0.5 1 calc R U P B 1
C30 C 0.4543(18) -0.1551(15) 1.3997(6) 0.105(3) Uiso 0.5 1 d D . P B 1
H30A H 0.551378 -0.141643 1.410219 0.158 Uiso 0.5 1 calc R U P B 1
H30B H 0.413876 -0.118085 1.445572 0.158 Uiso 0.5 1 calc R U P B 1
H30C H 0.411926 -0.242876 1.394770 0.158 Uiso 0.5 1 calc R U P B 1
C27' C 0.4151(8) -0.0938(4) 1.3171(5) 0.0798(19) Uiso 0.5 1 d D . P B 2
C28' C 0.2989(11) -0.1062(12) 1.2550(7) 0.0798(19) Uiso 0.5 1 d D . P B 2
H28D H 0.254500 -0.192681 1.243716 0.120 Uiso 0.5 1 calc R U P B 2
H28E H 0.233305 -0.064407 1.277969 0.120 Uiso 0.5 1 calc R U P B 2
H28F H 0.334458 -0.069459 1.203500 0.120 Uiso 0.5 1 calc R U P B 2
C29' C 0.5190(9) -0.1677(11) 1.2996(7) 0.0798(19) Uiso 0.5 1 d D . P B 2
H29D H 0.472122 -0.253663 1.288590 0.120 Uiso 0.5 1 calc R U P B 2
H29E H 0.572006 -0.136813 1.251355 0.120 Uiso 0.5 1 calc R U P B 2
H29F H 0.579325 -0.159926 1.347666 0.120 Uiso 0.5 1 calc R U P B 2
C30' C 0.3172(12) -0.1310(12) 1.3890(7) 0.0798(19) Uiso 0.5 1 d D . P B 2
H30D H 0.269562 -0.217307 1.380997 0.120 Uiso 0.5 1 calc R U P B 2
H30E H 0.368180 -0.117871 1.441243 0.120 Uiso 0.5 1 calc R U P B 2
H30F H 0.251470 -0.081430 1.390310 0.120 Uiso 0.5 1 calc R U P B 2
O8 O 1.3703(8) 1.7498(9) 0.0135(5) 0.072(3) Uani 0.5 1 d . . P C 1
O8' O 1.400(3) 1.713(2) -0.1525(17) 0.244(11) Uiso 0.5 1 d . . P D 2
O9' O 0.6164(13) 0.5524(13) 1.2458(9) 0.127(5) Uani 0.5 1 d . . P E 1
O9 O 0.5766(14) 0.6320(18) 1.0725(13) 0.178(8) Uani 0.5 1 d . . P F 2
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 Ni1 O7 96.33(11) 1_655 . ?
O5 Ni1 N1 91.74(12) 1_655 . ?
O7 Ni1 N1 87.77(12) . . ?
O5 Ni1 N4 87.78(12) 1_655 1_546 ?
O7 Ni1 N4 93.58(12) . 1_546 ?
N1 Ni1 N4 178.61(13) . 1_546 ?
O5 Ni1 O4 160.46(11) 1_655 . ?
O7 Ni1 O4 103.16(10) . . ?
N1 Ni1 O4 90.42(11) . . ?
N4 Ni1 O4 89.60(11) 1_546 . ?
O5 Ni1 O3 98.98(10) 1_655 . ?
O7 Ni1 O3 164.69(10) . . ?
N1 Ni1 O3 92.00(12) . . ?
N4 Ni1 O3 86.78(11) 1_546 . ?
O4 Ni1 O3 61.53(9) . . ?
O5 Ni1 C19 129.74(12) 1_655 . ?
O7 Ni1 C19 133.91(11) . . ?
N1 Ni1 C19 89.60(12) . . ?
N4 Ni1 C19 89.70(12) 1_546 . ?
O4 Ni1 C19 30.84(11) . . ?
O3 Ni1 C19 30.79(11) . . ?
C19 O3 Ni1 87.7(2) . . ?
C19 O4 Ni1 90.6(2) . . ?
C26 O5 Ni1 125.5(3) . 1_455 ?
C5 N1 C1 115.8(3) . . ?
C5 N1 Ni1 126.2(3) . . ?
C1 N1 Ni1 117.8(3) . . ?
C6 N2 C3 127.3(4) . . ?
C6 N2 H2A 116.4 . . ?
C3 N2 H2A 116.4 . . ?
C13 N3 C14 126.5(4) . . ?
C13 N3 H3A 116.7 . . ?
C14 N3 H3A 116.7 . . ?
C16 N4 C17 116.3(3) . . ?
C16 N4 Ni1 118.0(3) . 1_564 ?
C17 N4 Ni1 125.3(3) . 1_564 ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 N2 124.5(4) . . ?
C2 C3 N2 118.0(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4B 120.6 . . ?
C5 C4 H4B 120.6 . . ?
N1 C5 C4 124.6(4) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
O1 C6 N2 123.0(4) . . ?
O1 C6 C7 122.1(4) . . ?
N2 C6 C7 114.9(5) . . ?
C12 C7 C8 119.9(4) . . ?
C12 C7 C6 117.5(5) . . ?
C8 C7 C6 122.6(4) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 C13 121.4(4) . . ?
C9 C10 C13 118.5(5) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
O2 C13 N3 118.5(10) . . ?
O2' C13 N3 127.3(13) . . ?
O2 C13 C10 125.8(11) . . ?
O2' C13 C10 116.6(12) . . ?
N3 C13 C10 114.5(4) . . ?
C18 C14 C15 117.5(4) . . ?
C18 C14 N3 124.4(4) . . ?
C15 C14 N3 118.0(3) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
N4 C16 C15 124.2(4) . . ?
N4 C16 H16A 117.9 . . ?
C15 C16 H16A 117.9 . . ?
N4 C17 C18 123.7(4) . . ?
N4 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 . . ?
C14 C18 C17 119.0(4) . . ?
C14 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
O3 C19 O4 119.7(3) . . ?
O3 C19 C20 120.6(3) . . ?
O4 C19 C20 119.6(3) . . ?
O3 C19 Ni1 61.47(18) . . ?
O4 C19 Ni1 58.54(18) . . ?
C20 C19 Ni1 172.1(3) . . ?
C21 C20 C25 120.2(4) . . ?
C21 C20 C19 120.9(3) . . ?
C25 C20 C19 118.9(3) . . ?
C20 C21 C22 122.6(4) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 115.0(3) . . ?
C23 C22 C27 127.1(5) . . ?
C21 C22 C27 117.9(5) . . ?
C23 C22 C27' 120.3(5) . . ?
C21 C22 C27' 124.8(5) . . ?
C24 C23 C22 123.4(4) . . ?
C24 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 C26 120.4(4) . . ?
C23 C24 C26 120.3(3) . . ?
C20 C25 C24 119.4(4) . . ?
C20 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
O6 C26 O5 125.0(4) . . ?
O6 C26 C24 119.0(3) . . ?
O5 C26 C24 115.9(3) . . ?
C28 C27 C22 110.9(9) . . ?
C28 C27 C29 118.50(12) . . ?
C22 C27 C29 108.4(9) . . ?
C28 C27 C30 93.6(10) . . ?
C22 C27 C30 106.5(9) . . ?
C29 C27 C30 117.85(12) . . ?
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 . . ?
C22 C27' C28' 109.4(7) . . ?
C22 C27' C29' 111.1(7) . . ?
C28' C27' C29' 118.43(12) . . ?
C22 C27' C30' 105.8(7) . . ?
C28' C27' C30' 92.3(8) . . ?
C29' C27' C30' 117.85(12) . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27' C30' H30D 109.5 . . ?
C27' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 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
Ni1 O5 2.004(3) 1_655 ?
Ni1 O7 2.060(3) . ?
Ni1 N1 2.105(3) . ?
Ni1 N4 2.111(3) 1_546 ?
Ni1 O4 2.112(3) . ?
Ni1 O3 2.177(3) . ?
Ni1 C19 2.476(4) . ?
O1 C6 1.217(6) . ?
O2 C13 1.22(3) . ?
O2' C13 1.25(3) . ?
O3 C19 1.269(4) . ?
O4 C19 1.269(4) . ?
O5 C26 1.270(5) . ?
O6 C26 1.247(5) . ?
N1 C5 1.334(5) . ?
N1 C1 1.339(5) . ?
N2 C6 1.370(6) . ?
N2 C3 1.395(5) . ?
N2 H2A 0.8600 . ?
N3 C13 1.362(6) . ?
N3 C14 1.401(5) . ?
N3 H3A 0.8600 . ?
N4 C16 1.332(5) . ?
N4 C17 1.333(5) . ?
C1 C2 1.375(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.390(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(6) . ?
C4 C5 1.385(6) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.499(6) . ?
C7 C12 1.371(7) . ?
C7 C8 1.392(8) . ?
C8 C9 1.392(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(7) . ?
C10 C13 1.502(6) . ?
C11 C12 1.387(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.380(5) . ?
C14 C15 1.386(6) . ?
C15 C16 1.368(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.492(5) . ?
C20 C21 1.381(6) . ?
C20 C25 1.386(5) . ?
C21 C22 1.410(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.401(6) . ?
C22 C27 1.5007(10) . ?
C22 C27' 1.5010(10) . ?
C23 C24 1.388(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(5) . ?
C24 C26 1.503(5) . ?
C25 H25A 0.9300 . ?
C27 C28 1.5005(11) . ?
C27 C29 1.5011(10) . ?
C27 C30 1.5101(10) . ?
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 . ?
C27' C28' 1.5010(10) . ?
C27' C29' 1.5013(10) . ?
C27' C30' 1.5102(10) . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
