#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:18:53 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242562.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_7242562
loop_
_publ_author_name
'Adak, Sarmistha'
'Sun, Yu-Chen'
'Jana, Narayan Ch.'
'Brandão, Paula'
'Wang, Xin-Yi'
'Panja, Anangamohan'
_publ_section_title
;
 Tuneable structures and magnetic properties of pseudohalo-bridged
 dinuclear Ni(ii) complexes derived from {N4} and {N3O} donor ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3371
_journal_page_last               3382
_journal_paper_doi               10.1039/D1CE00202C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C74 H115 N17 Ni4 O12'
_chemical_formula_weight         1669.66
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.273(3)
_cell_angle_beta                 106.932(3)
_cell_angle_gamma                91.228(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0212(11)
_cell_length_b                   15.3518(12)
_cell_length_c                   18.7416(14)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.90
_cell_volume                     3943.8(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            196862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.984
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         18959
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+3.3868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15699
_reflns_number_total             18959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00202c2.cif
_cod_data_source_block           f1_CCDC4
_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 

 Adding full bibliography for 7242557--7242562.cif.
;
_cod_database_code               7242562
_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   0.855
_shelx_estimated_absorpt_t_max   0.906
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
NiA Ni 1.09879(2) 0.95550(2) 0.49971(2) 0.01463(5) Uani 1 1 d . . . . .
O1A O 1.03875(9) 0.85454(8) 0.52478(7) 0.0196(2) Uani 1 1 d . . . . .
O2A` O 0.94015(10) 0.74410(9) 0.57586(8) 0.0290(3) Uani 1 1 d . . . . .
O3A O 1.09019(11) 1.10831(11) 0.72053(8) 0.0409(4) Uani 1 1 d . . . . .
N1A N 1.12595(10) 0.86255(10) 0.40733(9) 0.0197(3) Uani 1 1 d . . . . .
N2A N 1.14348(10) 1.07297(10) 0.47651(9) 0.0196(3) Uani 1 1 d . . . . .
N3A N 1.23612(11) 0.95923(11) 0.58702(10) 0.0283(4) Uani 1 1 d . . . . .
N4A N 1.04361(10) 1.04081(10) 0.58256(8) 0.0173(3) Uani 1 1 d . . . . .
C1A C 1.02833(12) 0.76759(12) 0.49094(10) 0.0188(3) Uani 1 1 d . . . . .
C2A C 0.98080(13) 0.70790(12) 0.51799(11) 0.0224(4) Uani 1 1 d . . . . .
C3A C 0.96716(13) 0.61499(13) 0.48399(12) 0.0257(4) Uani 1 1 d . . . . .
H3A H 0.936050 0.577502 0.504034 0.031 Uiso 1 1 calc R U . . .
C4A C 0.99851(14) 0.57474(13) 0.42014(12) 0.0273(4) Uani 1 1 d . . . . .
H4A H 0.988526 0.510439 0.396626 0.033 Uiso 1 1 calc R U . . .
C5A C 1.04395(13) 0.62969(12) 0.39200(11) 0.0239(4) Uani 1 1 d . . . . .
H5A H 1.065206 0.602662 0.348638 0.029 Uiso 1 1 calc R U . . .
C6A C 1.05974(12) 0.72541(12) 0.42610(10) 0.0196(3) Uani 1 1 d . . . . .
C7A C 1.00289(17) 0.79006(16) 0.65229(13) 0.0362(5) Uani 1 1 d . . . . .
H7A1 H 0.966302 0.820838 0.686391 0.043 Uiso 1 1 calc R U . . .
H7A2 H 1.045549 0.837522 0.648618 0.043 Uiso 1 1 calc R U . . .
C8A C 1.0596(2) 0.7255(2) 0.68830(16) 0.0671(9) Uani 1 1 d . . . . .
H8A1 H 1.017712 0.675028 0.687207 0.080 Uiso 1 1 calc R U . . .
H8A2 H 1.095853 0.757950 0.742561 0.080 Uiso 1 1 calc R U . . .
H8A3 H 1.102394 0.701389 0.658730 0.080 Uiso 1 1 calc R U . . .
C9A C 1.10289(12) 0.77587(12) 0.38775(10) 0.0201(4) Uani 1 1 d . . . . .
H9A H 1.115855 0.740405 0.342251 0.024 Uiso 1 1 calc R U . . .
C10A C 1.16927(14) 0.89206(13) 0.35540(12) 0.0263(4) Uani 1 1 d . . . . .
H10A H 1.151892 0.843911 0.304343 0.032 Uiso 1 1 calc R U . . .
H10B H 1.238204 0.897839 0.378315 0.032 Uiso 1 1 calc R U . . .
C11A C 1.14145(14) 0.98204(13) 0.34147(11) 0.0250(4) Uani 1 1 d . . . . .
H11A H 1.161075 0.988896 0.297096 0.030 Uiso 1 1 calc R U . . .
H11B H 1.072351 0.979653 0.326221 0.030 Uiso 1 1 calc R U . . .
C12A C 1.18331(13) 1.06536(13) 0.41142(11) 0.0250(4) Uani 1 1 d . . . . .
H12A H 1.251730 1.063403 0.431129 0.030 Uiso 1 1 calc R U . . .
H12B H 1.173201 1.120747 0.394247 0.030 Uiso 1 1 calc R U . . .
C13A C 1.19985(13) 1.14723(13) 0.54605(12) 0.0261(4) Uani 1 1 d . . . . .
H13A H 1.162169 1.167174 0.581925 0.031 Uiso 1 1 calc R U . . .
H13B H 1.214304 1.200044 0.529191 0.031 Uiso 1 1 calc R U . . .
C14A C 1.29072(14) 1.11906(15) 0.58991(13) 0.0341(5) Uani 1 1 d . . . . .
H14A H 1.331064 1.174710 0.627017 0.041 Uiso 1 1 calc R U . . .
H14B H 1.323480 1.090295 0.551962 0.041 Uiso 1 1 calc R U . . .
C15A C 1.28008(13) 1.05347(15) 0.63500(12) 0.0316(5) Uani 1 1 d . . . . .
H15A H 1.342914 1.049199 0.669221 0.038 Uiso 1 1 calc R U . . .
H15B H 1.242105 1.079864 0.669297 0.038 Uiso 1 1 calc R U . . .
C16A C 1.30306(15) 0.91228(18) 0.54906(15) 0.0468(6) Uani 1 1 d . . . . .
H16A H 1.362028 0.912411 0.589143 0.056 Uiso 1 1 calc R U . . .
H16B H 1.314879 0.944238 0.513644 0.056 Uiso 1 1 calc R U . . .
H16C H 1.276522 0.849140 0.519308 0.056 Uiso 1 1 calc R U . . .
C17A C 1.22407(16) 0.91062(16) 0.64206(14) 0.0404(5) Uani 1 1 d . . . . .
H17A H 1.284735 0.912780 0.680902 0.049 Uiso 1 1 calc R U . . .
H17B H 1.199187 0.846862 0.613165 0.049 Uiso 1 1 calc R U . . .
H17C H 1.180285 0.940025 0.668564 0.049 Uiso 1 1 calc R U . . .
C18A C 1.06713(12) 1.07409(12) 0.65095(11) 0.0210(4) Uani 1 1 d . . . . .
H2A H 1.0887(16) 1.0908(14) 0.4649(12) 0.025 Uiso 1 1 d . U . . .
NiB Ni 0.47717(2) 0.10431(2) 0.00241(2) 0.01591(5) Uani 1 1 d . . . . .
O1B O 0.34475(8) 0.05971(8) -0.00873(7) 0.0213(3) Uani 1 1 d . . . . .
O2B O 0.17594(10) -0.03889(10) -0.04018(9) 0.0348(3) Uani 1 1 d . . . . .
O3B O 0.45219(11) -0.07821(11) -0.21999(8) 0.0372(4) Uani 1 1 d . . . . .
N1B N 0.47999(10) 0.20925(10) 0.09996(9) 0.0201(3) Uani 1 1 d . . . . .
N2B N 0.62041(10) 0.13243(10) 0.01177(9) 0.0193(3) Uani 1 1 d . . . . .
N3B N 0.42915(10) 0.17885(10) -0.08437(9) 0.0208(3) Uani 1 1 d . . . . .
N4B N 0.47331(10) -0.01913(10) -0.08340(9) 0.0192(3) Uani 1 1 d . . . . .
C1B C 0.29842(12) 0.08477(12) 0.04052(11) 0.0222(4) Uani 1 1 d . . . . .
C2B C 0.20869(13) 0.03656(13) 0.02488(12) 0.0272(4) Uani 1 1 d . . . . .
C3B C 0.15753(15) 0.05856(15) 0.07618(15) 0.0362(5) Uani 1 1 d . . . . .
H3B H 0.097912 0.025692 0.063470 0.043 Uiso 1 1 calc R U . . .
C4B C 0.19183(17) 0.12845(15) 0.14665(15) 0.0401(6) Uani 1 1 d . . . . .
H4B H 0.156765 0.142187 0.182418 0.048 Uiso 1 1 calc R U . . .
C5B C 0.27678(15) 0.17697(14) 0.16349(13) 0.0329(5) Uani 1 1 d . . . . .
H5B H 0.300255 0.224711 0.211360 0.039 Uiso 1 1 calc R U . . .
C6B C 0.33028(13) 0.15767(12) 0.11139(11) 0.0236(4) Uani 1 1 d . . . . .
C7B C 0.15514(17) -0.02201(18) -0.11532(15) 0.0447(6) Uani 1 1 d . . . . .
H7B1 H 0.180113 0.041283 -0.107627 0.054 Uiso 1 1 calc R U . . .
H7B2 H 0.186475 -0.064107 -0.148312 0.054 Uiso 1 1 calc R U . . .
C8B C 0.05529(19) -0.0349(2) -0.15486(17) 0.0631(8) Uani 1 1 d . . . . .
H8B1 H 0.030668 -0.097899 -0.163424 0.076 Uiso 1 1 calc R U . . .
H8B2 H 0.043323 -0.022941 -0.205325 0.076 Uiso 1 1 calc R U . . .
H8B3 H 0.024271 0.007334 -0.122616 0.076 Uiso 1 1 calc R U . . .
C9B C 0.41831(13) 0.21415(12) 0.13567(11) 0.0231(4) Uani 1 1 d . . . . .
H9B H 0.432334 0.260845 0.184224 0.028 Uiso 1 1 calc R U . . .
C10B C 0.56326(13) 0.27659(13) 0.14091(11) 0.0268(4) Uani 1 1 d . . . . .
H10C H 0.560353 0.309739 0.193588 0.032 Uiso 1 1 calc R U . . .
H10D H 0.562214 0.321700 0.111966 0.032 Uiso 1 1 calc R U . . .
C11B C 0.65517(13) 0.23436(13) 0.14936(11) 0.0261(4) Uani 1 1 d . . . . .
H11C H 0.705679 0.278009 0.191434 0.031 Uiso 1 1 calc R U . . .
H11D H 0.649773 0.178643 0.165219 0.031 Uiso 1 1 calc R U . . .
C12B C 0.68198(13) 0.20965(13) 0.07489(11) 0.0259(4) Uani 1 1 d . . . . .
H12C H 0.680278 0.263793 0.055881 0.031 Uiso 1 1 calc R U . . .
H12D H 0.747156 0.193870 0.086902 0.031 Uiso 1 1 calc R U . . .
C13B C 0.63973(13) 0.12697(13) -0.06250(11) 0.0229(4) Uani 1 1 d . . . . .
H13C H 0.619564 0.064151 -0.098450 0.028 Uiso 1 1 calc R U . . .
H13D H 0.708071 0.139436 -0.051671 0.028 Uiso 1 1 calc R U . . .
C14B C 0.58995(13) 0.19413(14) -0.10254(12) 0.0273(4) Uani 1 1 d . . . . .
H14C H 0.602096 0.255297 -0.063514 0.033 Uiso 1 1 calc R U . . .
H14D H 0.617711 0.198159 -0.143536 0.033 Uiso 1 1 calc R U . . .
C15B C 0.48480(13) 0.17019(13) -0.13968(11) 0.0252(4) Uani 1 1 d . . . . .
H15C H 0.461726 0.210096 -0.172894 0.030 Uiso 1 1 calc R U . . .
H15D H 0.472632 0.106475 -0.174410 0.030 Uiso 1 1 calc R U . . .
C16B C 0.33153(13) 0.14156(14) -0.13234(12) 0.0272(4) Uani 1 1 d . . . . .
H16D H 0.290742 0.153398 -0.099087 0.033 Uiso 1 1 calc R U . . .
H16E H 0.328612 0.075578 -0.156121 0.033 Uiso 1 1 calc R U . . .
H16F H 0.310638 0.171042 -0.173541 0.033 Uiso 1 1 calc R U . . .
C17B C 0.42766(15) 0.27672(13) -0.04573(12) 0.0284(4) Uani 1 1 d . . . . .
H17D H 0.399505 0.306798 -0.085328 0.034 Uiso 1 1 calc R U . . .
H17E H 0.491824 0.305259 -0.016591 0.034 Uiso 1 1 calc R U . . .
H17F H 0.390652 0.283016 -0.009642 0.034 Uiso 1 1 calc R U . . .
C18B C 0.46286(13) -0.04783(12) -0.15127(11) 0.0215(4) Uani 1 1 d . . . . .
H2B H 0.6368(15) 0.0848(15) 0.0214(13) 0.026 Uiso 1 1 d . U . . .
NiC Ni 1.01644(2) 0.60234(2) -0.00878(2) 0.01406(5) Uani 1 1 d . . . . .
O1C O 1.14951(8) 0.57773(9) 0.00683(7) 0.0197(3) Uani 1 1 d . . . . .
O2C O 1.31881(9) 0.53799(12) 0.05599(9) 0.0379(4) Uani 1 1 d . . . . .
O3C O 1.07442(13) 0.59352(11) 0.22072(8) 0.0432(4) Uani 1 1 d . . . . .
N1C N 1.01064(10) 0.63038(10) -0.11123(8) 0.0191(3) Uani 1 1 d . . . . .
N2C N 0.87326(10) 0.61435(10) -0.01928(8) 0.0177(3) Uani 1 1 d . . . . .
N3C N 1.06162(11) 0.74242(10) 0.07252(9) 0.0221(3) Uani 1 1 d . . . . .
N4C N 1.02504(10) 0.54397(10) 0.08172(8) 0.0163(3) Uani 1 1 d . . . . .
C1C C 1.19606(12) 0.56628(12) -0.04224(10) 0.0191(3) Uani 1 1 d . . . . .
C2C C 1.28939(13) 0.54130(13) -0.01956(12) 0.0244(4) Uani 1 1 d . . . . .
C3C C 1.34123(14) 0.52319(13) -0.07064(13) 0.0286(4) Uani 1 1 d . . . . .
H3C H 1.402344 0.505535 -0.054546 0.034 Uiso 1 1 calc R U . . .
C4C C 1.30428(14) 0.53067(13) -0.14646(12) 0.0296(4) Uani 1 1 d . . . . .
H4C H 1.339969 0.517132 -0.181759 0.035 Uiso 1 1 calc R U . . .
C5C C 1.21721(14) 0.55737(13) -0.16928(11) 0.0262(4) Uani 1 1 d . . . . .
H5C H 1.193242 0.563427 -0.220272 0.031 Uiso 1 1 calc R U . . .
C6C C 1.16158(13) 0.57632(12) -0.11815(10) 0.0205(4) Uani 1 1 d . . . . .
C7C C 1.41542(15) 0.53113(17) 0.09005(15) 0.0408(5) Uani 1 1 d . . . . .
H7C1 H 1.454712 0.576625 0.080605 0.049 Uiso 1 1 calc R U . . .
H7C2 H 1.430884 0.469469 0.066469 0.049 Uiso 1 1 calc R U . . .
C8C C 1.43364(17) 0.5484(2) 0.17552(16) 0.0560(7) Uani 1 1 d . . . . .
H8C1 H 1.420025 0.610232 0.198587 0.067 Uiso 1 1 calc R U . . .
H8C2 H 1.499477 0.542359 0.200016 0.067 Uiso 1 1 calc R U . . .
H8C3 H 1.393435 0.503876 0.184235 0.067 Uiso 1 1 calc R U . . .
C9C C 1.07214(13) 0.60751(12) -0.14655(10) 0.0213(4) Uani 1 1 d . . . . .
H9C H 1.056424 0.611776 -0.198266 0.026 Uiso 1 1 calc R U . . .
C10C C 0.92607(13) 0.66191(13) -0.15561(11) 0.0255(4) Uani 1 1 d . . . . .
H10E H 0.927849 0.652553 -0.209609 0.031 Uiso 1 1 calc R U . . .
H10F H 0.927179 0.728281 -0.131388 0.031 Uiso 1 1 calc R U . . .
C11C C 0.83495(13) 0.61363(13) -0.15910(10) 0.0237(4) Uani 1 1 d . . . . .
H11E H 0.839287 0.547063 -0.172719 0.028 Uiso 1 1 calc R U . . .
H11F H 0.783477 0.624780 -0.201395 0.028 Uiso 1 1 calc R U . . .
C12C C 0.81059(13) 0.64390(14) -0.08331(11) 0.0255(4) Uani 1 1 d . . . . .
H12E H 0.813709 0.711342 -0.066272 0.031 Uiso 1 1 calc R U . . .
H12F H 0.745348 0.618926 -0.093203 0.031 Uiso 1 1 calc R U . . .
C13C C 0.85483(13) 0.66100(13) 0.05493(11) 0.0228(4) Uani 1 1 d . . . . .
H13E H 0.878404 0.626446 0.092697 0.027 Uiso 1 1 calc R U . . .
H13F H 0.786338 0.660435 0.044932 0.027 Uiso 1 1 calc R U . . .
C14C C 0.90037(14) 0.75924(13) 0.09125(11) 0.0276(4) Uani 1 1 d . . . . .
H14E H 0.885215 0.790543 0.050341 0.033 Uiso 1 1 calc R U . . .
H14F H 0.872281 0.790453 0.131926 0.033 Uiso 1 1 calc R U . . .
C15C C 1.00608(14) 0.77028(13) 0.12784(11) 0.0253(4) Uani 1 1 d . . . . .
H15E H 1.026642 0.835217 0.158288 0.030 Uiso 1 1 calc R U . . .
H15F H 1.021322 0.734089 0.165156 0.030 Uiso 1 1 calc R U . . .
C16C C 1.05744(17) 0.80929(13) 0.02857(13) 0.0339(5) Uani 1 1 d . . . . .
H16G H 1.084385 0.869743 0.065102 0.041 Uiso 1 1 calc R U . . .
H16H H 0.992052 0.811709 -0.000134 0.041 Uiso 1 1 calc R U . . .
H16I H 1.093091 0.790760 -0.008412 0.041 Uiso 1 1 calc R U . . .
C17C C 1.16014(14) 0.74829(14) 0.12048(12) 0.0310(4) Uani 1 1 d . . . . .
H17G H 1.200029 0.736264 0.086475 0.037 Uiso 1 1 calc R U . . .
H17H H 1.166248 0.702939 0.148954 0.037 Uiso 1 1 calc R U . . .
H17I H 1.179543 0.809569 0.157840 0.037 Uiso 1 1 calc R U . . .
C18C C 1.04973(13) 0.56888(12) 0.15044(10) 0.0205(4) Uani 1 1 d . . . . .
H2C H 0.8583(15) 0.5577(15) -0.0285(12) 0.025 Uiso 1 1 d . U . . .
NiD Ni 0.60272(2) 0.46733(2) 0.49790(2) 0.01409(5) Uani 1 1 d . . . . .
O1D O 0.54894(8) 0.34484(8) 0.49440(7) 0.0198(3) Uani 1 1 d . . . . .
O2D O 0.43717(10) 0.18977(10) 0.47430(9) 0.0337(3) Uani 1 1 d . . . . .
O3D O 0.39963(10) 0.40337(11) 0.27947(8) 0.0359(4) Uani 1 1 d . . . . .
N1D N 0.71532(10) 0.46857(10) 0.59216(8) 0.0179(3) Uani 1 1 d . . . . .
N2D N 0.63911(10) 0.60078(10) 0.49706(8) 0.0170(3) Uani 1 1 d . . . . .
N3D N 0.66854(10) 0.40530(10) 0.40609(8) 0.0195(3) Uani 1 1 d . . . . .
N4D N 0.47196(10) 0.46809(10) 0.41670(8) 0.0164(3) Uani 1 1 d . . . . .
C1D C 0.57404(12) 0.30214(12) 0.54627(11) 0.0210(4) Uani 1 1 d . . . . .
C2D C 0.51859(13) 0.22008(13) 0.53674(13) 0.0284(4) Uani 1 1 d . . . . .
C3D C 0.53977(15) 0.17431(15) 0.59167(15) 0.0370(5) Uani 1 1 d . . . . .
H3D H 0.501338 0.120317 0.583704 0.044 Uiso 1 1 calc R U . . .
C4D C 0.61677(15) 0.20555(17) 0.65912(15) 0.0406(6) Uani 1 1 d . . . . .
H4D H 0.630315 0.173693 0.697114 0.049 Uiso 1 1 calc R U . . .
C5D C 0.67249(14) 0.28286(15) 0.66966(13) 0.0328(5) Uani 1 1 d . . . . .
H5D H 0.725110 0.304113 0.715345 0.039 Uiso 1 1 calc R U . . .
C6D C 0.65361(13) 0.33179(13) 0.61421(11) 0.0227(4) Uani 1 1 d . . . . .
C7D C 0.44638(19) 0.16563(19) 0.39646(16) 0.0540(7) Uani 1 1 d . . . . .
H7D1 H 0.434000 0.219134 0.376854 0.065 Uiso 1 1 calc R U . A 1
H7D2 H 0.512497 0.155623 0.401292 0.065 Uiso 1 1 calc R U . A 1
C8D C 0.3900(5) 0.0895(4) 0.3392(4) 0.074(2) Uani 0.641(11) 1 d . U P B 1
H8D1 H 0.396842 0.036361 0.358849 0.112 Uiso 0.641(11) 1 calc R U P B 1
H8D2 H 0.409266 0.076919 0.291991 0.112 Uiso 0.641(11) 1 calc R U P B 1
H8D3 H 0.324382 0.101822 0.326739 0.112 Uiso 0.641(11) 1 calc R U P B 1
C8E C 0.4347(7) 0.0600(6) 0.3715(6) 0.061(3) Uani 0.359(11) 1 d . U P B 2
H8E1 H 0.475401 0.039040 0.413282 0.091 Uiso 0.359(11) 1 calc R U P B 2
H8E2 H 0.452032 0.036310 0.323688 0.091 Uiso 0.359(11) 1 calc R U P B 2
H8E3 H 0.369367 0.037724 0.361786 0.091 Uiso 0.359(11) 1 calc R U P B 2
C9D C 0.71792(12) 0.41197(12) 0.63203(10) 0.0208(4) Uani 1 1 d . . . . .
H9D H 0.768575 0.424575 0.679137 0.025 Uiso 1 1 calc R U . . .
C10D C 0.79225(12) 0.54335(12) 0.62589(10) 0.0220(4) Uani 1 1 d . . . . .
H10G H 0.835457 0.532251 0.594044 0.026 Uiso 1 1 calc R U . . .
H10H H 0.827739 0.542662 0.679255 0.026 Uiso 1 1 calc R U . . .
C11D C 0.75995(13) 0.63765(12) 0.63025(11) 0.0230(4) Uani 1 1 d . . . . .
H11G H 0.708100 0.644081 0.653371 0.028 Uiso 1 1 calc R U . . .
H11H H 0.812318 0.684376 0.665809 0.028 Uiso 1 1 calc R U . . .
C12D C 0.72707(12) 0.65677(12) 0.55205(11) 0.0221(4) Uani 1 1 d . . . . .
H12G H 0.717494 0.722117 0.561421 0.027 Uiso 1 1 calc R U . . .
H12H H 0.777110 0.645637 0.527027 0.027 Uiso 1 1 calc R U . . .
C13D C 0.62488(13) 0.61203(12) 0.41844(10) 0.0213(4) Uani 1 1 d . . . . .
H13G H 0.640639 0.677163 0.424423 0.026 Uiso 1 1 calc R U . . .
H13H H 0.557899 0.594998 0.387589 0.026 Uiso 1 1 calc R U . . .
C14D C 0.68364(14) 0.55467(13) 0.37360(11) 0.0255(4) Uani 1 1 d . . . . .
H14G H 0.749537 0.565902 0.407679 0.031 Uiso 1 1 calc R U . . .
H14H H 0.681436 0.575736 0.327849 0.031 Uiso 1 1 calc R U . . .
C15D C 0.65382(13) 0.45237(13) 0.34498(10) 0.0226(4) Uani 1 1 d . . . . .
H15G H 0.586403 0.441825 0.314740 0.027 Uiso 1 1 calc R U . . .
H15H H 0.688410 0.423375 0.308567 0.027 Uiso 1 1 calc R U . . .
C16D C 0.62742(14) 0.30923(13) 0.36614(11) 0.0264(4) Uani 1 1 d . . . . .
H16J H 0.655031 0.282422 0.324695 0.040 Uiso 1 1 calc R U . . .
H16K H 0.559549 0.307073 0.343241 0.040 Uiso 1 1 calc R U . . .
H16L H 0.640449 0.274575 0.404011 0.040 Uiso 1 1 calc R U . . .
C17D C 0.76981(13) 0.40414(15) 0.44095(12) 0.0304(4) Uani 1 1 d . . . . .
H17J H 0.780089 0.371204 0.480012 0.046 Uiso 1 1 calc R U . . .
H17K H 0.800062 0.466965 0.466085 0.046 Uiso 1 1 calc R U . . .
H17L H 0.796654 0.373493 0.399953 0.046 Uiso 1 1 calc R U . . .
C18D C 0.43646(12) 0.43595(12) 0.34852(10) 0.0189(3) Uani 1 1 d . . . . .
H2D H 0.5926(15) 0.6243(14) 0.5105(12) 0.023 Uiso 1 1 d . U . . .
C27 C 1.24991(18) 1.31331(14) 0.74759(13) 0.0370(5) Uani 1 1 d . . . . .
N28 N 1.32740(17) 1.30594(15) 0.75647(14) 0.0517(6) Uani 1 1 d . . . . .
C26 C 1.15201(19) 1.32328(18) 0.73581(17) 0.0527(7) Uani 1 1 d . . . . .
H26A H 1.145202 1.375987 0.776995 0.079 Uiso 1 1 calc R U . . .
H26B H 1.120183 1.267967 0.737722 0.079 Uiso 1 1 calc R U . . .
H26C H 1.124014 1.332663 0.684703 0.079 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
O1A NiA N1A 90.81(5) . . ?
O1A NiA N2A 170.73(5) . . ?
N1A NiA N2A 95.95(6) . . ?
O1A NiA N4A 83.66(5) . . ?
N1A NiA N4A 168.92(6) . . ?
N2A NiA N4A 88.59(6) . . ?
O1A NiA N3A 93.35(6) . . ?
N1A NiA N3A 96.06(6) . . ?
N2A NiA N3A 92.24(6) . . ?
N4A NiA N3A 93.85(6) . . ?
O1A NiA N4A 86.74(5) . 2_776 ?
N1A NiA N4A 87.96(6) . 2_776 ?
N2A NiA N4A 87.16(6) . 2_776 ?
N4A NiA N4A 82.16(6) . 2_776 ?
N3A NiA N4A 175.97(6) . 2_776 ?
C1A O1A NiA 129.13(11) . . ?
C2A O2A` C7A 116.54(16) . . ?
C9A N1A C10A 114.70(15) . . ?
C9A N1A NiA 123.63(12) . . ?
C10A N1A NiA 121.58(11) . . ?
C13A N2A C12A 109.15(14) . . ?
C13A N2A NiA 115.39(12) . . ?
C12A N2A NiA 121.04(11) . . ?
C13A N2A H2A 104.4(14) . . ?
C12A N2A H2A 109.8(14) . . ?
NiA N2A H2A 94.6(14) . . ?
C17A N3A C16A 107.10(18) . . ?
C17A N3A C15A 106.77(17) . . ?
C16A N3A C15A 108.37(17) . . ?
C17A N3A NiA 109.55(12) . . ?
C16A N3A NiA 111.23(13) . . ?
C15A N3A NiA 113.53(12) . . ?
C18A N4A NiA 136.98(13) . . ?
C18A N4A NiA 124.92(13) . 2_776 ?
NiA N4A NiA 97.84(6) . 2_776 ?
O1A C1A C6A 124.27(16) . . ?
O1A C1A C2A 119.42(16) . . ?
C6A C1A C2A 116.30(16) . . ?
C3A C2A O2A` 117.91(17) . . ?
C3A C2A C1A 122.00(17) . . ?
O2A` C2A C1A 119.88(16) . . ?
C2A C3A C4A 120.86(18) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 119.00(17) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 121.50(18) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A C1A 120.34(17) . . ?
C5A C6A C9A 115.93(16) . . ?
C1A C6A C9A 123.59(16) . . ?
O2A` C7A C8A 111.9(2) . . ?
O2A` C7A H7A1 109.2 . . ?
C8A C7A H7A1 109.2 . . ?
O2A` C7A H7A2 109.2 . . ?
C8A C7A H7A2 109.2 . . ?
H7A1 C7A H7A2 107.9 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1A C9A C6A 128.41(16) . . ?
N1A C9A H9A 115.8 . . ?
C6A C9A H9A 115.8 . . ?
N1A C10A C11A 114.57(15) . . ?
N1A C10A H10A 108.6 . . ?
C11A C10A H10A 108.6 . . ?
N1A C10A H10B 108.6 . . ?
C11A C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
C12A C11A C10A 114.29(17) . . ?
C12A C11A H11A 108.7 . . ?
C10A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C10A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
N2A C12A C11A 113.90(15) . . ?
N2A C12A H12A 108.8 . . ?
C11A C12A H12A 108.8 . . ?
N2A C12A H12B 108.8 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
N2A C13A C14A 113.14(16) . . ?
N2A C13A H13A 109.0 . . ?
C14A C13A H13A 109.0 . . ?
N2A C13A H13B 109.0 . . ?
C14A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
C13A C14A C15A 115.13(16) . . ?
C13A C14A H14A 108.5 . . ?
C15A C14A H14A 108.5 . . ?
C13A C14A H14B 108.5 . . ?
C15A C14A H14B 108.5 . . ?
H14A C14A H14B 107.5 . . ?
N3A C15A C14A 116.03(17) . . ?
N3A C15A H15A 108.3 . . ?
C14A C15A H15A 108.3 . . ?
N3A C15A H15B 108.3 . . ?
C14A C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C17A H17A 109.5 . . ?
N3A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N3A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N4A C18A O3A 179.3(2) . . ?
O1B NiB N1B 89.91(6) . . ?
O1B NiB N4B 85.78(5) . . ?
N1B NiB N4B 168.81(6) . . ?
O1B NiB N2B 172.20(5) . . ?
N1B NiB N2B 95.43(6) . . ?
N4B NiB N2B 87.93(6) . . ?
O1B NiB N3B 92.60(5) . . ?
N1B NiB N3B 97.40(6) . . ?
N4B NiB N3B 93.12(6) . . ?
N2B NiB N3B 92.35(6) . . ?
O1B NiB N4B 87.57(5) . 2_655 ?
N1B NiB N4B 86.97(6) . 2_655 ?
N4B NiB N4B 82.54(6) . 2_655 ?
N2B NiB N4B 87.04(6) . 2_655 ?
N3B NiB N4B 175.63(5) . 2_655 ?
C1B O1B NiB 128.48(12) . . ?
C2B O2B C7B 116.24(16) . . ?
C9B N1B C10B 114.93(15) . . ?
C9B N1B NiB 124.09(12) . . ?
C10B N1B NiB 120.25(12) . . ?
C12B N2B C13B 109.10(14) . . ?
C12B N2B NiB 121.66(12) . . ?
C13B N2B NiB 115.78(11) . . ?
C12B N2B H2B 107.5(15) . . ?
C13B N2B H2B 104.6(15) . . ?
NiB N2B H2B 95.4(15) . . ?
C17B N3B C16B 106.81(15) . . ?
C17B N3B C15B 108.96(14) . . ?
C16B N3B C15B 106.72(15) . . ?
C17B N3B NiB 111.13(11) . . ?
C16B N3B NiB 108.48(11) . . ?
C15B N3B NiB 114.38(11) . . ?
C18B N4B NiB 140.26(13) . . ?
C18B N4B NiB 121.74(13) . 2_655 ?
NiB N4B NiB 97.45(6) . 2_655 ?
O1B C1B C6B 124.64(17) . . ?
O1B C1B C2B 119.36(17) . . ?
C6B C1B C2B 116.01(17) . . ?
C3B C2B O2B 118.63(18) . . ?
C3B C2B C1B 121.9(2) . . ?
O2B C2B C1B 119.29(17) . . ?
C2B C3B C4B 121.0(2) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C5B C4B C3B 119.0(2) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C6B 121.5(2) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C5B C6B C1B 120.51(18) . . ?
C5B C6B C9B 116.17(18) . . ?
C1B C6B C9B 123.29(17) . . ?
C8B C7B O2B 111.3(2) . . ?
C8B C7B H7B1 109.4 . . ?
O2B C7B H7B1 109.4 . . ?
C8B C7B H7B2 109.4 . . ?
O2B C7B H7B2 109.4 . . ?
H7B1 C7B H7B2 108.0 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N1B C9B C6B 128.22(17) . . ?
N1B C9B H9B 115.9 . . ?
C6B C9B H9B 115.9 . . ?
N1B C10B C11B 113.47(15) . . ?
N1B C10B H10C 108.9 . . ?
C11B C10B H10C 108.9 . . ?
N1B C10B H10D 108.9 . . ?
C11B C10B H10D 108.9 . . ?
H10C C10B H10D 107.7 . . ?
C12B C11B C10B 113.08(16) . . ?
C12B C11B H11C 109.0 . . ?
C10B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C10B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
N2B C12B C11B 113.81(15) . . ?
N2B C12B H12C 108.8 . . ?
C11B C12B H12C 108.8 . . ?
N2B C12B H12D 108.8 . . ?
C11B C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
N2B C13B C14B 112.85(15) . . ?
N2B C13B H13C 109.0 . . ?
C14B C13B H13C 109.0 . . ?
N2B C13B H13D 109.0 . . ?
C14B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
C15B C14B C13B 115.05(16) . . ?
C15B C14B H14C 108.5 . . ?
C13B C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C13B C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
N3B C15B C14B 115.87(16) . . ?
N3B C15B H15C 108.3 . . ?
C14B C15B H15C 108.3 . . ?
N3B C15B H15D 108.3 . . ?
C14B C15B H15D 108.3 . . ?
H15C C15B H15D 107.4 . . ?
N3B C16B H16D 109.5 . . ?
N3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N3B C17B H17D 109.5 . . ?
N3B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N3B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N4B C18B O3B 179.0(2) . . ?
O1C NiC N1C 90.43(5) . . ?
O1C NiC N4C 84.71(5) . . ?
N1C NiC N4C 167.22(6) . . ?
O1C NiC N2C 172.53(5) . . ?
N1C NiC N2C 95.52(6) . . ?
N4C NiC N2C 88.53(6) . . ?
O1C NiC N3C 90.73(5) . . ?
N1C NiC N3C 98.44(6) . . ?
N4C NiC N3C 93.44(6) . . ?
N2C NiC N3C 92.85(6) . . ?
O1C NiC N4C 87.66(5) . 2_765 ?
N1C NiC N4C 86.44(5) . 2_765 ?
N4C NiC N4C 81.57(6) . 2_765 ?
N2C NiC N4C 88.21(5) . 2_765 ?
N3C NiC N4C 174.88(5) . 2_765 ?
C1C O1C NiC 128.62(11) . . ?
C2C O2C C7C 118.22(16) . . ?
C9C N1C C10C 115.78(15) . . ?
C9C N1C NiC 122.41(12) . . ?
C10C N1C NiC 120.83(11) . . ?
C12C N2C C13C 109.06(14) . . ?
C12C N2C NiC 121.70(11) . . ?
C13C N2C NiC 114.66(11) . . ?
C12C N2C H2C 107.9(15) . . ?
C13C N2C H2C 106.2(14) . . ?
NiC N2C H2C 95.1(14) . . ?
C17C N3C C16C 107.05(16) . . ?
C17C N3C C15C 106.85(15) . . ?
C16C N3C C15C 109.19(15) . . ?
C17C N3C NiC 109.36(11) . . ?
C16C N3C NiC 110.51(12) . . ?
C15C N3C NiC 113.62(11) . . ?
C18C N4C NiC 136.89(13) . . ?
C18C N4C NiC 124.41(13) . 2_765 ?
NiC N4C NiC 98.43(6) . 2_765 ?
O1C C1C C6C 124.56(16) . . ?
O1C C1C C2C 118.43(16) . . ?
C6C C1C C2C 117.01(16) . . ?
O2C C2C C3C 125.47(18) . . ?
O2C C2C C1C 113.08(16) . . ?
C3C C2C C1C 121.45(18) . . ?
C2C C3C C4C 120.40(18) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C5C C4C C3C 119.92(18) . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 121.20(19) . . ?
C4C C5C H5C 119.4 . . ?
C6C C5C H5C 119.4 . . ?
C1C C6C C5C 119.94(17) . . ?
C1C C6C C9C 123.04(16) . . ?
C5C C6C C9C 117.01(17) . . ?
O2C C7C C8C 108.04(19) . . ?
O2C C7C H7C1 110.1 . . ?
C8C C7C H7C1 110.1 . . ?
O2C C7C H7C2 110.1 . . ?
C8C C7C H7C2 110.1 . . ?
H7C1 C7C H7C2 108.4 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
N1C C9C C6C 128.64(17) . . ?
N1C C9C H9C 115.7 . . ?
C6C C9C H9C 115.7 . . ?
N1C C10C C11C 113.94(15) . . ?
N1C C10C H10E 108.8 . . ?
C11C C10C H10E 108.8 . . ?
N1C C10C H10F 108.8 . . ?
C11C C10C H10F 108.8 . . ?
H10E C10C H10F 107.7 . . ?
C10C C11C C12C 113.89(16) . . ?
C10C C11C H11E 108.8 . . ?
C12C C11C H11E 108.8 . . ?
C10C C11C H11F 108.8 . . ?
C12C C11C H11F 108.8 . . ?
H11E C11C H11F 107.7 . . ?
N2C C12C C11C 113.54(14) . . ?
N2C C12C H12E 108.9 . . ?
C11C C12C H12E 108.9 . . ?
N2C C12C H12F 108.9 . . ?
C11C C12C H12F 108.9 . . ?
H12E C12C H12F 107.7 . . ?
N2C C13C C14C 113.21(15) . . ?
N2C C13C H13E 108.9 . . ?
C14C C13C H13E 108.9 . . ?
N2C C13C H13F 108.9 . . ?
C14C C13C H13F 108.9 . . ?
H13E C13C H13F 107.7 . . ?
C15C C14C C13C 115.11(15) . . ?
C15C C14C H14E 108.5 . . ?
C13C C14C H14E 108.5 . . ?
C15C C14C H14F 108.5 . . ?
C13C C14C H14F 108.5 . . ?
H14E C14C H14F 107.5 . . ?
N3C C15C C14C 116.09(15) . . ?
N3C C15C H15E 108.3 . . ?
C14C C15C H15E 108.3 . . ?
N3C C15C H15F 108.3 . . ?
C14C C15C H15F 108.3 . . ?
H15E C15C H15F 107.4 . . ?
N3C C16C H16G 109.5 . . ?
N3C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N3C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
N3C C17C H17G 109.5 . . ?
N3C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
N3C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
N4C C18C O3C 179.3(2) . . ?
O1D NiD N1D 90.98(5) . . ?
O1D NiD N4D 84.73(5) . . ?
N1D NiD N4D 168.72(6) . . ?
O1D NiD N2D 171.70(5) . . ?
N1D NiD N2D 95.63(6) . . ?
N4D NiD N2D 87.84(6) . . ?
O1D NiD N3D 92.33(5) . . ?
N1D NiD N3D 96.68(5) . . ?
N4D NiD N3D 93.93(5) . . ?
N2D NiD N3D 91.87(6) . . ?
O1D NiD N4D 88.40(5) . 2_666 ?
N1D NiD N4D 87.47(5) . 2_666 ?
N4D NiD N4D 81.99(6) . 2_666 ?
N2D NiD N4D 86.90(5) . 2_666 ?
N3D NiD N4D 175.77(5) . 2_666 ?
C1D O1D NiD 128.19(12) . . ?
C2D O2D C7D 117.20(17) . . ?
C9D N1D C10D 115.09(15) . . ?
C9D N1D NiD 122.89(12) . . ?
C10D N1D NiD 121.38(11) . . ?
C13D N2D C12D 108.96(13) . . ?
C13D N2D NiD 115.41(11) . . ?
C12D N2D NiD 121.74(11) . . ?
C13D N2D H2D 103.7(14) . . ?
C12D N2D H2D 108.3(14) . . ?
NiD N2D H2D 96.1(14) . . ?
C17D N3D C16D 107.05(15) . . ?
C17D N3D C15D 108.93(15) . . ?
C16D N3D C15D 107.06(14) . . ?
C17D N3D NiD 110.86(11) . . ?
C16D N3D NiD 109.43(11) . . ?
C15D N3D NiD 113.26(10) . . ?
C18D N4D NiD 135.94(13) . . ?
C18D N4D NiD 125.30(12) . 2_666 ?
NiD N4D NiD 98.01(6) . 2_666 ?
O1D C1D C6D 124.26(16) . . ?
O1D C1D C2D 119.14(17) . . ?
C6D C1D C2D 116.59(17) . . ?
C3D C2D O2D 118.40(18) . . ?
C3D C2D C1D 121.5(2) . . ?
O2D C2D C1D 119.87(17) . . ?
C2D C3D C4D 121.3(2) . . ?
C2D C3D H3D 119.4 . . ?
C4D C3D H3D 119.4 . . ?
C5D C4D C3D 119.0(2) . . ?
C5D C4D H4D 120.5 . . ?
C3D C4D H4D 120.5 . . ?
C4D C5D C6D 121.6(2) . . ?
C4D C5D H5D 119.2 . . ?
C6D C5D H5D 119.2 . . ?
C5D C6D C1D 120.00(18) . . ?
C5D C6D C9D 116.23(18) . . ?
C1D C6D C9D 123.76(16) . . ?
C8D C7D O2D 118.6(3) . . ?
O2D C7D C8E 102.7(4) . . ?
C8D C7D H7D1 107.7 . . ?
O2D C7D H7D1 107.7 . . ?
C8D C7D H7D2 107.7 . . ?
O2D C7D H7D2 107.7 . . ?
H7D1 C7D H7D2 107.1 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7D C8E H8E1 109.5 . . ?
C7D C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7D C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
N1D C9D C6D 128.31(17) . . ?
N1D C9D H9D 115.8 . . ?
C6D C9D H9D 115.8 . . ?
N1D C10D C11D 113.89(14) . . ?
N1D C10D H10G 108.8 . . ?
C11D C10D H10G 108.8 . . ?
N1D C10D H10H 108.8 . . ?
C11D C10D H10H 108.8 . . ?
H10G C10D H10H 107.7 . . ?
C12D C11D C10D 114.40(15) . . ?
C12D C11D H11G 108.7 . . ?
C10D C11D H11G 108.7 . . ?
C12D C11D H11H 108.7 . . ?
C10D C11D H11H 108.7 . . ?
H11G C11D H11H 107.6 . . ?
N2D C12D C11D 114.33(14) . . ?
N2D C12D H12G 108.7 . . ?
C11D C12D H12G 108.7 . . ?
N2D C12D H12H 108.7 . . ?
C11D C12D H12H 108.7 . . ?
H12G C12D H12H 107.6 . . ?
N2D C13D C14D 113.31(15) . . ?
N2D C13D H13G 108.9 . . ?
C14D C13D H13G 108.9 . . ?
N2D C13D H13H 108.9 . . ?
C14D C13D H13H 108.9 . . ?
H13G C13D H13H 107.7 . . ?
C13D C14D C15D 115.23(15) . . ?
C13D C14D H14G 108.5 . . ?
C15D C14D H14G 108.5 . . ?
C13D C14D H14H 108.5 . . ?
C15D C14D H14H 108.5 . . ?
H14G C14D H14H 107.5 . . ?
N3D C15D C14D 116.32(15) . . ?
N3D C15D H15G 108.2 . . ?
C14D C15D H15G 108.2 . . ?
N3D C15D H15H 108.2 . . ?
C14D C15D H15H 108.2 . . ?
H15G C15D H15H 107.4 . . ?
N3D C16D H16J 109.5 . . ?
N3D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
N3D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
N3D C17D H17J 109.5 . . ?
N3D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
N3D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
N4D C18D O3D 179.37(19) . . ?
N28 C27 C26 179.3(3) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
NiA O1A 2.0078(12) . ?
NiA N1A 2.0620(15) . ?
NiA N2A 2.1095(15) . ?
NiA N4A 2.1143(14) . ?
NiA N3A 2.2164(16) . ?
NiA N4A 2.2560(14) 2_776 ?
O1A C1A 1.291(2) . ?
O2A` C2A 1.386(2) . ?
O2A` C7A 1.434(3) . ?
O3A C18A 1.201(2) . ?
N1A C9A 1.288(2) . ?
N1A C10A 1.476(2) . ?
N2A C13A 1.483(2) . ?
N2A C12A 1.486(2) . ?
N2A H2A 0.86(2) . ?
N3A C17A 1.479(3) . ?
N3A C16A 1.482(3) . ?
N3A C15A 1.491(3) . ?
N4A C18A 1.179(2) . ?
C1A C6A 1.423(2) . ?
C1A C2A 1.432(2) . ?
C2A C3A 1.373(3) . ?
C3A C4A 1.401(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.375(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.412(2) . ?
C5A H5A 0.9500 . ?
C6A C9A 1.449(3) . ?
C7A C8A 1.496(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.521(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.515(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.516(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.517(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
NiB O1B 2.0220(12) . ?
NiB N1B 2.0594(15) . ?
NiB N4B 2.1010(15) . ?
NiB N2B 2.1319(15) . ?
NiB N3B 2.2067(15) . ?
NiB N4B 2.2504(15) 2_655 ?
O1B C1B 1.293(2) . ?
O2B C2B 1.380(3) . ?
O2B C7B 1.449(3) . ?
O3B C18B 1.201(2) . ?
N1B C9B 1.284(2) . ?
N1B C10B 1.471(2) . ?
N2B C12B 1.480(2) . ?
N2B C13B 1.483(2) . ?
N2B H2B 0.83(2) . ?
N3B C17B 1.478(2) . ?
N3B C16B 1.481(2) . ?
N3B C15B 1.491(2) . ?
N4B C18B 1.185(2) . ?
C1B C6B 1.421(3) . ?
C1B C2B 1.434(3) . ?
C2B C3B 1.374(3) . ?
C3B C4B 1.395(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.370(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.411(3) . ?
C5B H5B 0.9500 . ?
C6B C9B 1.445(3) . ?
C7B C8B 1.448(3) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.523(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.514(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.525(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.518(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
NiC O1C 1.9944(12) . ?
NiC N1C 2.0608(15) . ?
NiC N4C 2.1037(14) . ?
NiC N2C 2.1187(14) . ?
NiC N3C 2.2148(15) . ?
NiC N4C 2.2418(14) 2_765 ?
O1C C1C 1.286(2) . ?
O2C C2C 1.371(2) . ?
O2C C7C 1.424(2) . ?
O3C C18C 1.202(2) . ?
N1C C9C 1.286(2) . ?
N1C C10C 1.475(2) . ?
N2C C12C 1.482(2) . ?
N2C C13C 1.483(2) . ?
N2C H2C 0.85(2) . ?
N3C C17C 1.477(2) . ?
N3C C16C 1.477(2) . ?
N3C C15C 1.492(2) . ?
N4C C18C 1.176(2) . ?
C1C C6C 1.419(3) . ?
C1C C2C 1.435(2) . ?
C2C C3C 1.376(3) . ?
C3C C4C 1.405(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.363(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.422(2) . ?
C5C H5C 0.9500 . ?
C6C C9C 1.439(3) . ?
C7C C8C 1.488(4) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.518(3) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.519(3) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.522(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.520(3) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
NiD O1D 2.0069(12) . ?
NiD N1D 2.0546(14) . ?
NiD N4D 2.1082(14) . ?
NiD N2D 2.1145(15) . ?
NiD N3D 2.2266(14) . ?
NiD N4D 2.2377(14) 2_666 ?
O1D C1D 1.293(2) . ?
O2D C2D 1.385(3) . ?
O2D C7D 1.450(3) . ?
O3D C18D 1.200(2) . ?
N1D C9D 1.290(2) . ?
N1D C10D 1.471(2) . ?
N2D C13D 1.486(2) . ?
N2D C12D 1.486(2) . ?
N2D H2D 0.86(2) . ?
N3D C17D 1.473(2) . ?
N3D C16D 1.480(2) . ?
N3D C15D 1.485(2) . ?
N4D C18D 1.183(2) . ?
C1D C6D 1.422(3) . ?
C1D C2D 1.434(3) . ?
C2D C3D 1.371(3) . ?
C3D C4D 1.397(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.370(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.414(3) . ?
C5D H5D 0.9500 . ?
C6D C9D 1.446(3) . ?
C7D C8D 1.400(6) . ?
C7D C8E 1.547(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.525(3) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.518(3) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.520(3) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.521(3) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C27 N28 1.140(3) . ?
C27 C26 1.440(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
