#------------------------------------------------------------------------------
#$Date: 2020-09-11 05:17:09 +0300 (Fri, 11 Sep 2020) $
#$Revision: 256337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241215.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_7241215
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            'C39 H42 N6 Ni O11.5'
_chemical_formula_weight         837.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 110.736(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.829(3)
_cell_length_b                   9.6745(10)
_cell_length_c                   25.802(3)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.45
_cell_volume                     7430.5(14)
_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 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  0.0486
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22561
_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         26.000
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0524
_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)+(0.0618P)²+19.8758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5426
_reflns_number_total             7302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01170c2.cif
_cod_data_source_block           2
_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_cell_volume        7430.6(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39 H42 N6 Ni O11.50'
_cod_database_code               7241215
_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   0.890
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.62219(2) 0.66199(4) 0.87084(2) 0.01983(13) Uani 1 1 d . . . . .
O1 O 0.46343(9) 0.8345(3) 0.82283(15) 0.0547(9) Uani 1 1 d . . . . .
O2 O 0.28633(9) 0.9961(3) 0.90796(14) 0.0531(8) Uani 1 1 d . . . . .
O3 O 0.60371(8) -0.0112(3) 0.96951(11) 0.0352(6) Uani 1 1 d . . . . .
O4 O 0.64142(7) 0.6231(3) 0.80481(9) 0.0283(5) Uani 1 1 d . . . . .
O5 O 0.59092(10) 0.4699(3) 0.75559(12) 0.0557(9) Uani 1 1 d . . . . .
O6 O 0.56825(9) 0.5105(4) 0.54621(12) 0.0673(11) Uani 1 1 d . . . . .
O7 O 0.63007(8) 0.4357(3) 0.53569(9) 0.0341(6) Uani 1 1 d . . . . .
O8 O 0.56010(8) 0.5672(3) 0.83006(10) 0.0304(6) Uani 1 1 d . . . . .
H8C H 0.5619 0.5192 0.8033 0.037 Uiso 1 1 d R U . . .
H8D H 0.5404 0.6293 0.8166 0.037 Uiso 1 1 d R U . . .
O9 O 0.60442(9) 0.7046(3) 0.94074(11) 0.0285(6) Uani 1 1 d . . . . .
H9C H 0.6097(15) 0.649(5) 0.970(2) 0.053(14) Uiso 1 1 d . . . . .
H9D H 0.6001(16) 0.776(6) 0.950(2) 0.058(16) Uiso 1 1 d . . . . .
O10 O 0.5000 0.7150(5) 0.7500 0.0514(11) Uani 1 2 d S T P . .
H10C H 0.4880 0.7696 0.7666 0.062 Uiso 1 1 d R U . . .
O11 O 0.48580(11) 0.4571(5) 0.56086(15) 0.0842(13) Uani 1 1 d . . . . .
H11B H 0.4696 0.4739 0.5274 0.101 Uiso 1 1 d R U . . .
H11C H 0.5081 0.4077 0.5616 0.101 Uiso 1 1 d R U . . .
O12 O 0.51756(10) 0.3440(3) 0.67461(14) 0.0575(8) Uani 1 1 d . . . . .
H12C H 0.5390 0.3899 0.6971 0.069 Uiso 1 1 d R U . . .
H12D H 0.5043 0.3946 0.6467 0.069 Uiso 1 1 d R U . . .
N1 N 0.59304(9) 0.8568(3) 0.84037(11) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.49276(9) 1.0491(3) 0.83872(12) 0.0293(7) Uani 1 1 d . . . . .
H2A H 0.4880 1.1336 0.8454 0.035 Uiso 1 1 calc R U . . .
N3 N 0.30335(9) 1.2232(3) 0.91401(12) 0.0262(6) Uani 1 1 d . . . . .
H3A H 0.3230 1.2834 0.9132 0.031 Uiso 1 1 calc R U . . .
N4 N 0.18628(8) 1.2579(3) 0.90765(11) 0.0218(6) Uani 1 1 d . . . . .
N5 N 0.64051(9) 0.4627(3) 0.90708(11) 0.0233(6) Uani 1 1 d . . . . .
N6 N 0.58353(10) 0.2136(3) 0.96545(13) 0.0326(7) Uani 1 1 d . . . . .
H6A H 0.5640 0.2699 0.9694 0.039 Uiso 1 1 calc R U . . .
C1 C 0.61128(12) 0.9481(4) 0.81587(15) 0.0329(7) Uani 1 1 d . U . . .
H1A H 0.6373 0.9239 0.8096 0.040 Uiso 1 1 calc R U . . .
C2 C 0.59287(12) 1.0776(4) 0.79949(16) 0.0379(8) Uani 1 1 d . U . . .
H2B H 0.6070 1.1401 0.7837 0.046 Uiso 1 1 calc R U . . .
C3 C 0.55343(12) 1.1129(4) 0.80681(16) 0.0352(7) Uani 1 1 d . U . . .
H3B H 0.5407 1.1997 0.7964 0.042 Uiso 1 1 calc R U . . .
C4 C 0.53313(11) 1.0170(4) 0.82982(15) 0.0289(7) Uani 1 1 d . U . . .
C5 C 0.55477(11) 0.8919(4) 0.84726(14) 0.0276(7) Uani 1 1 d . U . . .
H5A H 0.5420 0.8291 0.8647 0.033 Uiso 1 1 calc R U . . .
C6 C 0.46130(12) 0.9537(4) 0.83725(17) 0.0362(7) Uani 1 1 d . U . . .
C7 C 0.42313(12) 0.9977(4) 0.85477(16) 0.0345(7) Uani 1 1 d . U . . .
C8 C 0.41421(14) 1.1315(4) 0.8641(2) 0.0480(8) Uani 1 1 d . U . . .
H8B H 0.4324 1.2023 0.8597 0.058 Uiso 1 1 calc R U . . .
C9 C 0.37777(14) 1.1619(4) 0.88013(19) 0.0469(8) Uani 1 1 d . U . . .
H9B H 0.3711 1.2538 0.8843 0.056 Uiso 1 1 calc R U . . .
C10 C 0.35171(12) 1.0608(4) 0.88984(16) 0.0324(7) Uani 1 1 d . U . . .
C11 C 0.36150(13) 0.9273(4) 0.88193(19) 0.0446(8) Uani 1 1 d . U . . .
H11A H 0.3445 0.8563 0.8888 0.054 Uiso 1 1 calc R U . . .
C12 C 0.39630(13) 0.8958(4) 0.86385(19) 0.0462(8) Uani 1 1 d . U . . .
H12A H 0.4018 0.8040 0.8577 0.055 Uiso 1 1 calc R U . . .
C13 C 0.31127(12) 1.0887(4) 0.90522(16) 0.0320(7) Uani 1 1 d . U . . .
C14 C 0.26519(10) 1.2709(3) 0.92435(13) 0.0227(6) Uani 1 1 d . U . . .
C15 C 0.26971(11) 1.3794(3) 0.96103(14) 0.0249(6) Uani 1 1 d . U . . .
H15A H 0.2976 1.4200 0.9790 0.030 Uiso 1 1 calc R U . . .
C16 C 0.23213(11) 1.4255(3) 0.97026(14) 0.0252(6) Uani 1 1 d . U . . .
H16A H 0.2342 1.4991 0.9942 0.030 Uiso 1 1 calc R U . . .
C17 C 0.19147(11) 1.3619(3) 0.94373(14) 0.0245(6) Uani 1 1 d . U . . .
H17A H 0.1665 1.3925 0.9512 0.029 Uiso 1 1 calc R U . . .
C18 C 0.22285(10) 1.2153(3) 0.89771(13) 0.0223(6) Uani 1 1 d . U . . .
H18A H 0.2197 1.1455 0.8718 0.027 Uiso 1 1 calc R U . . .
C19 C 0.68020(11) 0.4008(4) 0.91717(15) 0.0285(7) Uani 1 1 d . U . . .
H19A H 0.7012 0.4421 0.9046 0.034 Uiso 1 1 calc R U . . .
C20 C 0.69098(12) 0.2779(4) 0.94556(16) 0.0343(7) Uani 1 1 d . U . . .
H20A H 0.7191 0.2388 0.9524 0.041 Uiso 1 1 calc R U . . .
C21 C 0.66066(12) 0.2122(4) 0.96404(16) 0.0334(7) Uani 1 1 d . U . . .
H21A H 0.6682 0.1310 0.9845 0.040 Uiso 1 1 calc R U . . .
C22 C 0.61846(11) 0.2712(4) 0.95106(14) 0.0270(6) Uani 1 1 d . U . . .
C23 C 0.61016(11) 0.3971(4) 0.92322(14) 0.0261(6) Uani 1 1 d . U . . .
H23A H 0.5821 0.4378 0.9154 0.031 Uiso 1 1 calc R U . . .
C24 C 0.57788(11) 0.0780(4) 0.97368(15) 0.0275(6) Uani 1 1 d . U . . .
C25 C 0.53726(11) 0.0413(4) 0.98757(14) 0.0271(7) Uani 1 1 d . U . . .
C26 C 0.51356(13) 0.1357(4) 1.00601(18) 0.0395(8) Uani 1 1 d . U . . .
H26A H 0.5226 0.2277 1.0106 0.047 Uiso 1 1 calc R U . . .
C27 C 0.47623(13) 0.0951(4) 1.01788(17) 0.0393(8) Uani 1 1 d . U . . .
H27A H 0.4601 0.1604 1.0296 0.059 Uiso 1 1 calc R U . . .
C28 C 0.62357(12) 0.5495(4) 0.76281(14) 0.0311(7) Uani 1 1 d . U . . .
C29 C 0.64335(12) 0.5573(4) 0.71758(14) 0.0284(6) Uani 1 1 d . U . . .
C30 C 0.61760(12) 0.5245(4) 0.66337(14) 0.0287(6) Uani 1 1 d . U . . .
H30A H 0.5876 0.4999 0.6544 0.034 Uiso 1 1 calc R U . . .
C31 C 0.63652(11) 0.5282(4) 0.62247(14) 0.0272(6) Uani 1 1 d . U . . .
C32 C 0.68143(11) 0.5641(4) 0.63682(14) 0.0281(6) Uani 1 1 d . U . . .
H32A H 0.6941 0.5642 0.6094 0.034 Uiso 1 1 calc R U . . .
C33 C 0.70815(11) 0.6001(4) 0.69063(14) 0.0293(6) Uani 1 1 d . U . . .
C34 C 0.68781(12) 0.5968(4) 0.73043(15) 0.0321(7) Uani 1 1 d . U . . .
H34A H 0.7046 0.6218 0.7667 0.039 Uiso 1 1 calc R U . . .
C35 C 0.60920(11) 0.4895(4) 0.56353(14) 0.0287(7) Uani 1 1 d . U . . .
C36 C 0.75766(12) 0.6401(4) 0.70529(15) 0.0348(7) Uani 1 1 d . U . . .
C37 C 0.7596(3) 0.7719(10) 0.6724(4) 0.0495(16) Uani 0.514(5) 1 d . U P A 1
H37A H 0.7434 0.8449 0.6822 0.074 Uiso 0.514(5) 1 calc R U P A 1
H37B H 0.7903 0.7992 0.6811 0.074 Uiso 0.514(5) 1 calc R U P A 1
H37C H 0.7462 0.7534 0.6334 0.074 Uiso 0.514(5) 1 calc R U P A 1
C38 C 0.7821(3) 0.5296(10) 0.6905(4) 0.0515(16) Uani 0.514(5) 1 d . U P A 1
H38A H 0.7674 0.5062 0.6521 0.077 Uiso 0.514(5) 1 calc R U P A 1
H38B H 0.8123 0.5595 0.6965 0.077 Uiso 0.514(5) 1 calc R U P A 1
H38C H 0.7829 0.4499 0.7130 0.077 Uiso 0.514(5) 1 calc R U P A 1
C39 C 0.7800(3) 0.6809(10) 0.7663(3) 0.0430(15) Uani 0.514(5) 1 d . U P A 1
H39A H 0.7632 0.7540 0.7750 0.065 Uiso 0.514(5) 1 calc R U P A 1
H39B H 0.7808 0.6024 0.7894 0.065 Uiso 0.514(5) 1 calc R U P A 1
H39C H 0.8101 0.7120 0.7729 0.065 Uiso 0.514(5) 1 calc R U P A 1
C37' C 0.7703(3) 0.6669(11) 0.6540(4) 0.0462(16) Uani 0.486(5) 1 d . U P A 2
H37D H 0.7625 0.5878 0.6300 0.069 Uiso 0.486(5) 1 calc R U P A 2
H37E H 0.7544 0.7465 0.6345 0.069 Uiso 0.486(5) 1 calc R U P A 2
H37F H 0.8021 0.6833 0.6654 0.069 Uiso 0.486(5) 1 calc R U P A 2
C38' C 0.7884(3) 0.5123(10) 0.7349(4) 0.0494(16) Uani 0.486(5) 1 d . U P A 2
H38D H 0.7803 0.4328 0.7112 0.074 Uiso 0.486(5) 1 calc R U P A 2
H38E H 0.8194 0.5347 0.7424 0.074 Uiso 0.486(5) 1 calc R U P A 2
H38F H 0.7841 0.4924 0.7692 0.074 Uiso 0.486(5) 1 calc R U P A 2
C39' C 0.7699(3) 0.7619(11) 0.7414(4) 0.0518(17) Uani 0.486(5) 1 d . U P A 2
H39D H 0.8010 0.7833 0.7495 0.078 Uiso 0.486(5) 1 calc R U P A 2
H39E H 0.7517 0.8390 0.7230 0.078 Uiso 0.486(5) 1 calc R U P A 2
H39F H 0.7649 0.7430 0.7752 0.078 Uiso 0.486(5) 1 calc R U P A 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
O4 Ni O8 90.49(9) . . ?
O4 Ni O9 178.11(10) . . ?
O8 Ni O9 91.39(10) . . ?
O4 Ni N1 94.34(10) . . ?
O8 Ni N1 89.53(10) . . ?
O9 Ni N1 85.92(11) . . ?
O4 Ni N5 94.77(10) . . ?
O8 Ni N5 83.52(10) . . ?
O9 Ni N5 85.20(11) . . ?
N1 Ni N5 168.59(10) . . ?
O4 Ni N4 85.97(9) . 3_545 ?
O8 Ni N4 176.40(9) . 3_545 ?
O9 Ni N4 92.16(10) . 3_545 ?
N1 Ni N4 90.14(11) . 3_545 ?
N5 Ni N4 97.35(10) . 3_545 ?
C28 O4 Ni 130.5(2) . . ?
Ni O8 H8C 109.0 . . ?
Ni O8 H8D 109.0 . . ?
H8C O8 H8D 107.8 . . ?
Ni O9 H9C 125(3) . . ?
Ni O9 H9D 125(4) . . ?
H9C O9 H9D 107(4) . . ?
H11B O11 H11C 109.3 . . ?
H12C O12 H12D 108.5 . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Ni 123.8(2) . . ?
C5 N1 Ni 118.4(2) . . ?
C6 N2 C4 123.4(3) . . ?
C6 N2 H2A 118.3 . . ?
C4 N2 H2A 118.3 . . ?
C13 N3 C14 124.6(3) . . ?
C13 N3 H3A 117.7 . . ?
C14 N3 H3A 117.7 . . ?
C17 N4 C18 117.4(3) . . ?
C17 N4 Ni 119.9(2) . 3_455 ?
C18 N4 Ni 122.6(2) . 3_455 ?
C19 N5 C23 117.6(3) . . ?
C19 N5 Ni 125.7(2) . . ?
C23 N5 Ni 116.7(2) . . ?
C24 N6 C22 126.0(3) . . ?
C24 N6 H6A 117.0 . . ?
C22 N6 H6A 117.0 . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3B 120.6 . . ?
C4 C3 H3B 120.6 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 N2 120.8(3) . . ?
C5 C4 N2 120.9(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O1 C6 N2 122.2(3) . . ?
O1 C6 C7 119.9(3) . . ?
N2 C6 C7 117.9(3) . . ?
C8 C7 C12 117.9(3) . . ?
C8 C7 C6 124.3(4) . . ?
C12 C7 C6 117.7(3) . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8B 120.0 . . ?
C9 C8 H8B 120.0 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9B 119.1 . . ?
C8 C9 H9B 119.1 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C13 118.3(3) . . ?
C9 C10 C13 123.8(3) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 121.3(4) . . ?
C7 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
O2 C13 N3 122.2(3) . . ?
O2 C13 C10 121.5(3) . . ?
N3 C13 C10 116.3(3) . . ?
C18 C14 C15 118.7(3) . . ?
C18 C14 N3 122.0(3) . . ?
C15 C14 N3 119.3(3) . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
N4 C17 C16 123.0(3) . . ?
N4 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N4 C18 C14 122.9(3) . . ?
N4 C18 H18A 118.6 . . ?
C14 C18 H18A 118.6 . . ?
N5 C19 C20 122.1(3) . . ?
N5 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 H21A 121.2 . . ?
C22 C21 H21A 121.2 . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 N6 124.2(3) . . ?
C23 C22 N6 117.4(3) . . ?
N5 C23 C22 123.3(3) . . ?
N5 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
O3 C24 N6 122.7(3) . . ?
O3 C24 C25 121.1(3) . . ?
N6 C24 C25 116.2(3) . . ?
C26 C25 C27 118.8(3) . 5_657 ?
C26 C25 C24 123.4(3) . . ?
C27 C25 C24 117.8(3) 5_657 . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C25 C27 C26 120.6(3) 5_657 . ?
C25 C27 H27A 119.7 5_657 . ?
C26 C27 H27A 119.7 . . ?
O4 C28 O5 125.2(3) . . ?
O4 C28 C29 117.0(3) . . ?
O5 C28 C29 117.8(3) . . ?
C30 C29 C34 119.6(3) . . ?
C30 C29 C28 120.6(3) . . ?
C34 C29 C28 119.8(3) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C35 120.2(3) . . ?
C30 C31 C35 120.7(3) . . ?
C31 C32 C33 122.5(3) . . ?
C31 C32 H32A 118.8 . . ?
C33 C32 H32A 118.8 . . ?
C32 C33 C34 116.7(3) . . ?
C32 C33 C36 121.4(3) . . ?
C34 C33 C36 121.9(3) . . ?
C29 C34 C33 122.0(3) . . ?
C29 C34 H34A 119.0 . . ?
C33 C34 H34A 119.0 . . ?
O6 C35 O7 124.6(3) . . ?
O6 C35 C31 118.8(3) . . ?
O7 C35 C31 116.7(3) . . ?
C38 C36 C39 111.3(6) . . ?
C38 C36 C33 110.4(4) . . ?
C39' C36 C33 112.2(5) . . ?
C39 C36 C33 112.4(4) . . ?
C39' C36 C37' 108.6(6) . . ?
C33 C36 C37' 113.0(4) . . ?
C38 C36 C37 109.5(6) . . ?
C39 C36 C37 104.9(5) . . ?
C33 C36 C37 108.0(4) . . ?
C39' C36 C38' 109.8(6) . . ?
C33 C36 C38' 109.0(4) . . ?
C37' C36 C38' 103.9(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37' H37D 109.5 . . ?
C36 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C36 C38' H38D 109.5 . . ?
C36 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C36 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C36 C39' H39D 109.5 . . ?
C36 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C36 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 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 O4 2.039(2) . ?
Ni O8 2.093(2) . ?
Ni O9 2.113(2) . ?
Ni N1 2.125(3) . ?
Ni N5 2.132(3) . ?
Ni N4 2.133(3) 3_545 ?
O1 C6 1.221(4) . ?
O2 C13 1.215(4) . ?
O3 C24 1.223(4) . ?
O4 C28 1.252(4) . ?
O5 C28 1.253(4) . ?
O6 C35 1.236(4) . ?
O7 C35 1.251(4) . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8499 . ?
O9 H9C 0.89(5) . ?
O9 H9D 0.76(5) . ?
O10 H10C 0.8501 . ?
O11 H11B 0.8502 . ?
O11 H11C 0.8501 . ?
O12 H12C 0.8493 . ?
O12 H12D 0.8489 . ?
N1 C1 1.333(4) . ?
N1 C5 1.335(4) . ?
N2 C6 1.353(5) . ?
N2 C4 1.417(4) . ?
N2 H2A 0.8600 . ?
N3 C13 1.360(5) . ?
N3 C14 1.411(4) . ?
N3 H3A 0.8600 . ?
N4 C17 1.341(4) . ?
N4 C18 1.342(4) . ?
N4 Ni 2.133(3) 3_455 ?
N5 C19 1.338(4) . ?
N5 C23 1.339(4) . ?
N6 C24 1.351(4) . ?
N6 C22 1.406(4) . ?
N6 H6A 0.8600 . ?
C1 C2 1.384(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.387(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.500(5) . ?
C7 C8 1.365(5) . ?
C7 C12 1.377(5) . ?
C8 C9 1.394(5) . ?
C8 H8B 0.9300 . ?
C9 C10 1.361(5) . ?
C9 H9B 0.9300 . ?
C10 C11 1.361(5) . ?
C10 C13 1.500(4) . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.386(4) . ?
C14 C15 1.386(5) . ?
C15 C16 1.374(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.501(4) . ?
C25 C26 1.373(5) . ?
C25 C27 1.379(5) 5_657 ?
C26 C27 1.385(5) . ?
C26 H26A 0.9300 . ?
C27 C25 1.379(5) 5_657 ?
C27 H27A 0.9300 . ?
C28 C29 1.511(4) . ?
C29 C30 1.384(5) . ?
C29 C34 1.388(5) . ?
C30 C31 1.388(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.388(5) . ?
C31 C35 1.508(5) . ?
C32 C33 1.391(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.395(5) . ?
C33 C36 1.534(5) . ?
C34 H34A 0.9300 . ?
C36 C38 1.452(9) . ?
C36 C39' 1.466(10) . ?
C36 C39 1.533(8) . ?
C36 C37' 1.537(9) . ?
C36 C37 1.545(9) . ?
C36 C38' 1.595(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
