#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:22:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/02/1560294.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_1560294
loop_
_publ_author_name
'Liu, Guan-Lin'
'Wu, Hsin-Wei'
'Lin, Zheng-Ian'
'Liao, Min-Gan'
'Su, Yu-Chia'
'Chen, Chih-Kuang'
'Ko, Bao-Tsan'
_publ_section_title
;
 Synthesis of functional CO2-based polycarbonates via dinuclear nickel
 nitrophenolate-based catalysis for degradable surfactant and drug-loaded
 nanoparticle applications
;
_journal_issue                   9
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1244
_journal_page_last               1259
_journal_paper_doi               10.1039/D0PY01755H
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C67 H88 N12 Ni2 O16'
_chemical_formula_weight         1434.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-17 deposited with the CCDC.	2021-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.232(5)
_cell_angle_beta                 106.501(5)
_cell_angle_gamma                104.907(5)
_cell_formula_units_Z            2
_cell_length_a                   14.843(2)
_cell_length_b                   16.799(3)
_cell_length_c                   17.052(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      3.13
_cell_volume                     3477.9(10)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58657
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.7439
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         14224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+58.7304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.3111
_reflns_number_gt                9785
_reflns_number_total             14224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py01755h2.cif
_cod_data_source_block           wn9_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 1560292--1560294.cif.
;
_cod_original_cell_volume        3478.1(10)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               1560294
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36866(7) 1.10493(6) 0.36928(6) 0.0178(2) Uani 1 1 d . . .
Ni2 Ni 0.56211(7) 1.26159(6) 0.53858(6) 0.0170(2) Uani 1 1 d . . .
O1 O 0.4149(4) 1.1833(3) 0.5100(3) 0.0173(10) Uani 1 1 d . . .
O2 O 0.5190(4) 1.1757(3) 0.4046(3) 0.0173(10) Uani 1 1 d . . .
O3 O 0.3513(4) 1.2136(4) 0.3405(4) 0.0235(11) Uani 1 1 d . . .
O4 O 0.2631(5) 1.3299(4) 0.4176(4) 0.0382(14) Uani 1 1 d . . .
O5 O 0.1020(5) 1.2422(5) 0.3578(5) 0.0402(15) Uani 1 1 d . . .
O6 O -0.0554(7) 1.1276(8) 0.0252(6) 0.092(4) Uani 1 1 d . . .
O7 O 0.0220(8) 1.0713(7) -0.0551(5) 0.081(3) Uani 1 1 d . . .
O8 O 0.5845(4) 1.0059(4) 0.4359(4) 0.0257(12) Uani 1 1 d . . .
O9 O 0.4441(4) 0.8526(4) 0.2762(4) 0.0301(12) Uani 1 1 d . . .
O10 O 0.4958(4) 0.8300(4) 0.1667(4) 0.0322(13) Uani 1 1 d . . .
O11 O 0.8390(5) 0.8468(5) 0.2355(5) 0.0465(17) Uani 1 1 d . . .
O12 O 0.9578(5) 0.9415(5) 0.3733(5) 0.0443(16) Uani 1 1 d . . .
O13 O 0.3964(4) 1.0028(3) 0.4025(3) 0.0222(11) Uani 1 1 d . . .
H13A H 0.4562 1.0139 0.4386 0.027 Uiso 1 1 d R . .
H13B H 0.3475 0.9502 0.3801 0.027 Uiso 1 1 d R . .
O14 O 0.5044(4) 1.3504(3) 0.5056(3) 0.0222(11) Uani 1 1 d . . .
H14A H 0.4465 1.3485 0.5055 0.027 Uiso 1 1 d R . .
H14B H 0.5249 1.3723 0.4731 0.027 Uiso 1 1 d R . .
O15 O 0.6242(4) 1.1742(3) 0.5715(3) 0.0220(11) Uani 1 1 d . . .
H15B H 0.6431 1.1808 0.6263 0.026 Uiso 1 1 d R . .
H15C H 0.6309 1.1319 0.5303 0.026 Uiso 1 1 d R . .
N1 N 0.5849(4) 1.3218(4) 0.6761(4) 0.0186(12) Uani 1 1 d . . .
N2 N 0.5072(5) 1.3238(4) 0.7008(4) 0.0211(13) Uani 1 1 d . . .
N3 N 0.5290(5) 1.3487(5) 0.7897(4) 0.0260(14) Uani 1 1 d . . .
N4 N 0.6963(4) 1.3366(4) 0.5381(4) 0.0194(12) Uani 1 1 d . . .
N5 N 0.7243(4) 1.3091(4) 0.4673(4) 0.0200(12) Uani 1 1 d . . .
N6 N 0.8039(5) 1.3729(4) 0.4728(4) 0.0238(13) Uani 1 1 d . . .
N7 N 0.2210(4) 1.0597(4) 0.3522(4) 0.0207(13) Uani 1 1 d . . .
N8 N 0.3488(5) 1.0144(4) 0.2421(4) 0.0217(13) Uani 1 1 d . . .
N9 N 0.1853(5) 1.2658(5) 0.3535(5) 0.0294(15) Uani 1 1 d . . .
N10 N 0.0206(8) 1.1123(7) 0.0187(6) 0.056(2) Uani 1 1 d . . .
N11 N 0.5135(5) 0.8604(4) 0.2493(4) 0.0243(13) Uani 1 1 d . . .
N12 N 0.8685(6) 0.9029(5) 0.3175(5) 0.0340(16) Uani 1 1 d . . .
C1 C 0.3600(5) 1.2212(5) 0.5476(5) 0.0172(14) Uani 1 1 d . . .
C2 C 0.4044(5) 1.2959(5) 0.6384(5) 0.0200(14) Uani 1 1 d . . .
C3 C 0.3480(6) 1.3419(5) 0.6750(5) 0.0222(15) Uani 1 1 d . . .
H3B H 0.3822 1.3940 0.7352 0.027 Uiso 1 1 calc R . .
C4 C 0.2440(6) 1.3133(5) 0.6256(5) 0.0234(15) Uani 1 1 d . . .
C5 C 0.1968(6) 1.2323(5) 0.5405(5) 0.0228(15) Uani 1 1 d . . .
H5A H 0.1243 1.2067 0.5078 0.027 Uiso 1 1 calc R . .
C6 C 0.2524(5) 1.1876(5) 0.5014(5) 0.0201(15) Uani 1 1 d . . .
C7 C 0.1898(5) 1.1046(5) 0.4111(5) 0.0226(15) Uani 1 1 d . . .
H7A H 0.1178 1.0807 0.3934 0.027 Uiso 1 1 calc R . .
C8 C 0.1413(6) 0.9816(5) 0.2642(5) 0.0259(16) Uani 1 1 d . . .
H8A H 0.1176 1.0054 0.2204 0.031 Uiso 1 1 calc R . .
H8B H 0.0819 0.9521 0.2745 0.031 Uiso 1 1 calc R . .
C9 C 0.1803(6) 0.9078(5) 0.2209(5) 0.0264(16) Uani 1 1 d . . .
H9A H 0.2194 0.8956 0.2697 0.032 Uiso 1 1 calc R . .
H9B H 0.1206 0.8488 0.1737 0.032 Uiso 1 1 calc R . .
C10 C 0.2481(6) 0.9368(6) 0.1761(5) 0.0282(17) Uani 1 1 d . . .
H10A H 0.2595 0.8822 0.1399 0.034 Uiso 1 1 calc R . .
H10B H 0.2114 0.9554 0.1322 0.034 Uiso 1 1 calc R . .
C11 C 0.4240(6) 1.0107(5) 0.2219(5) 0.0218(15) Uani 1 1 d . . .
H11A H 0.4083 0.9564 0.1674 0.026 Uiso 1 1 calc R . .
C12 C 0.5312(5) 1.0772(5) 0.2699(5) 0.0182(14) Uani 1 1 d . . .
C13 C 0.5722(5) 1.1578(5) 0.3567(4) 0.0157(13) Uani 1 1 d . . .
C14 C 0.6761(5) 1.2170(5) 0.3873(5) 0.0195(14) Uani 1 1 d . . .
C15 C 0.7347(5) 1.1944(5) 0.3392(5) 0.0221(15) Uani 1 1 d . . .
H15A H 0.8049 1.2349 0.3647 0.026 Uiso 1 1 calc R . .
C16 C 0.6943(6) 1.1154(5) 0.2560(5) 0.0223(15) Uani 1 1 d . . .
C17 C 0.5923(6) 1.0577(5) 0.2220(5) 0.0225(15) Uani 1 1 d . . .
H17A H 0.5624 1.0028 0.1641 0.027 Uiso 1 1 calc R . .
C18 C 0.6646(6) 1.3453(5) 0.7554(5) 0.0227(15) Uani 1 1 d . . .
C19 C 0.7637(6) 1.3505(6) 0.7723(6) 0.0283(17) Uani 1 1 d . . .
H19A H 0.7873 1.3385 0.7247 0.034 Uiso 1 1 calc R . .
C20 C 0.8250(7) 1.3734(6) 0.8598(6) 0.0345(19) Uani 1 1 d . . .
H20A H 0.8932 1.3776 0.8736 0.041 Uiso 1 1 calc R . .
C21 C 0.7901(7) 1.3916(7) 0.9326(6) 0.041(2) Uani 1 1 d . . .
H21A H 0.8357 1.4068 0.9928 0.050 Uiso 1 1 calc R . .
C22 C 0.6937(7) 1.3874(7) 0.9171(6) 0.036(2) Uani 1 1 d . . .
H22A H 0.6705 1.3992 0.9650 0.043 Uiso 1 1 calc R . .
C23 C 0.6292(6) 1.3647(5) 0.8261(5) 0.0252(16) Uani 1 1 d . . .
C24 C 0.1814(6) 1.3672(5) 0.6606(6) 0.0265(16) Uani 1 1 d . . .
C25 C 0.2521(7) 1.4590(6) 0.7495(7) 0.042(2) Uani 1 1 d . . .
H25A H 0.3077 1.4942 0.7396 0.063 Uiso 1 1 calc R . .
H25B H 0.2813 1.4454 0.8000 0.063 Uiso 1 1 calc R . .
H25C H 0.2126 1.4959 0.7658 0.063 Uiso 1 1 calc R . .
C26 C 0.1303(7) 1.3903(7) 0.5859(7) 0.038(2) Uani 1 1 d . . .
H26A H 0.1824 1.4227 0.5707 0.057 Uiso 1 1 calc R . .
H26B H 0.0963 1.4307 0.6085 0.057 Uiso 1 1 calc R . .
H26C H 0.0794 1.3326 0.5304 0.057 Uiso 1 1 calc R . .
C27 C 0.1059(6) 1.3024(5) 0.6804(6) 0.0237(16) Uani 1 1 d . . .
H27A H 0.1473 1.3043 0.7384 0.028 Uiso 1 1 calc R . .
H27B H 0.0819 1.2383 0.6304 0.028 Uiso 1 1 calc R . .
C28 C 0.0086(6) 1.3145(6) 0.6902(6) 0.0281(17) Uani 1 1 d . . .
C29 C -0.0768(6) 1.2810(7) 0.5950(7) 0.039(2) Uani 1 1 d . . .
H29A H -0.1410 1.2785 0.6012 0.058 Uiso 1 1 calc R . .
H29B H -0.0864 1.2187 0.5520 0.058 Uiso 1 1 calc R . .
H29C H -0.0574 1.3245 0.5709 0.058 Uiso 1 1 calc R . .
C30 C -0.0317(7) 1.2497(7) 0.7275(7) 0.038(2) Uani 1 1 d . . .
H30A H -0.0988 1.2477 0.7258 0.058 Uiso 1 1 calc R . .
H30B H 0.0166 1.2729 0.7915 0.058 Uiso 1 1 calc R . .
H30C H -0.0387 1.1867 0.6892 0.058 Uiso 1 1 calc R . .
C31 C 0.0283(7) 1.4142(6) 0.7559(7) 0.038(2) Uani 1 1 d . . .
H31A H -0.0353 1.4157 0.7613 0.058 Uiso 1 1 calc R . .
H31B H 0.0517 1.4560 0.7313 0.058 Uiso 1 1 calc R . .
H31C H 0.0812 1.4346 0.8171 0.058 Uiso 1 1 calc R . .
C32 C 0.7617(6) 1.0964(6) 0.2030(6) 0.0285(17) Uani 1 1 d . . .
C33 C 0.7086(8) 0.9978(6) 0.1194(7) 0.045(2) Uani 1 1 d . . .
H33A H 0.6870 0.9516 0.1399 0.068 Uiso 1 1 calc R . .
H33B H 0.7567 0.9855 0.0923 0.068 Uiso 1 1 calc R . .
H33C H 0.6484 0.9937 0.0729 0.068 Uiso 1 1 calc R . .
C34 C 0.8608(7) 1.1006(7) 0.2685(7) 0.040(2) Uani 1 1 d . . .
H34A H 0.8433 1.0527 0.2880 0.060 Uiso 1 1 calc R . .
H34B H 0.8973 1.1623 0.3231 0.060 Uiso 1 1 calc R . .
H34C H 0.9048 1.0894 0.2361 0.060 Uiso 1 1 calc R . .
C35 C 0.7967(6) 1.1740(6) 0.1760(6) 0.0316(18) Uani 1 1 d . . .
H35A H 0.8357 1.1551 0.1394 0.038 Uiso 1 1 calc R . .
H35B H 0.8468 1.2307 0.2344 0.038 Uiso 1 1 calc R . .
C36 C 0.7222(7) 1.2050(7) 0.1221(6) 0.037(2) Uani 1 1 d . . .
C37 C 0.6791(8) 1.2632(7) 0.1815(7) 0.045(2) Uani 1 1 d . . .
H37A H 0.6398 1.2874 0.1465 0.067 Uiso 1 1 calc R . .
H37B H 0.7359 1.3154 0.2384 0.067 Uiso 1 1 calc R . .
H37C H 0.6341 1.2239 0.1974 0.067 Uiso 1 1 calc R . .
C38 C 0.7869(11) 1.2690(10) 0.0948(10) 0.068(4) Uani 1 1 d . . .
H38A H 0.7440 1.2923 0.0618 0.101 Uiso 1 1 calc R . .
H38B H 0.8134 1.2335 0.0544 0.101 Uiso 1 1 calc R . .
H38C H 0.8445 1.3217 0.1507 0.101 Uiso 1 1 calc R . .
C39 C 0.6312(9) 1.1221(9) 0.0342(7) 0.062(3) Uani 1 1 d . . .
H39A H 0.5939 1.1457 -0.0030 0.093 Uiso 1 1 calc R . .
H39B H 0.5849 1.0865 0.0519 0.093 Uiso 1 1 calc R . .
H39C H 0.6571 1.0816 -0.0022 0.093 Uiso 1 1 calc R . .
C40 C 0.7649(5) 1.4266(5) 0.5944(5) 0.0198(14) Uani 1 1 d . . .
C41 C 0.7754(6) 1.4930(5) 0.6794(5) 0.0265(16) Uani 1 1 d . . .
H41A H 0.7286 1.4800 0.7058 0.032 Uiso 1 1 calc R . .
C42 C 0.8568(7) 1.5770(6) 0.7219(6) 0.0310(18) Uani 1 1 d . . .
H42A H 0.8671 1.6234 0.7798 0.037 Uiso 1 1 calc R . .
C43 C 0.9269(7) 1.5981(6) 0.6831(6) 0.0333(19) Uani 1 1 d . . .
H43A H 0.9831 1.6573 0.7164 0.040 Uiso 1 1 calc R . .
C44 C 0.9156(6) 1.5357(5) 0.5992(6) 0.0301(18) Uani 1 1 d . . .
H44A H 0.9613 1.5503 0.5724 0.036 Uiso 1 1 calc R . .
C45 C 0.8317(5) 1.4478(5) 0.5542(5) 0.0223(15) Uani 1 1 d . . .
C46 C 0.2778(6) 1.1958(5) 0.2674(6) 0.0262(16) Uani 1 1 d . . .
C47 C 0.1896(6) 1.2143(5) 0.2658(5) 0.0260(16) Uani 1 1 d . . .
C48 C 0.1049(6) 1.1853(6) 0.1862(6) 0.0304(18) Uani 1 1 d . . .
H48A H 0.0456 1.1955 0.1893 0.036 Uiso 1 1 calc R . .
C49 C 0.1078(7) 1.1417(7) 0.1026(6) 0.038(2) Uani 1 1 d . . .
C50 C 0.1959(7) 1.1263(6) 0.0973(6) 0.037(2) Uani 1 1 d . . .
H50A H 0.1982 1.0980 0.0389 0.044 Uiso 1 1 calc R . .
C51 C 0.2776(7) 1.1527(6) 0.1772(6) 0.0323(18) Uani 1 1 d . . .
H51A H 0.3364 1.1423 0.1732 0.039 Uiso 1 1 calc R . .
C52 C 0.6473(6) 0.9776(5) 0.4076(5) 0.0237(15) Uani 1 1 d . . .
C53 C 0.6199(6) 0.9064(5) 0.3172(5) 0.0234(15) Uani 1 1 d . . .
C54 C 0.6902(6) 0.8809(5) 0.2874(6) 0.0253(16) Uani 1 1 d . . .
H54A H 0.6690 0.8341 0.2260 0.030 Uiso 1 1 calc R . .
C55 C 0.7919(6) 0.9253(5) 0.3491(5) 0.0244(16) Uani 1 1 d . . .
C56 C 0.8246(6) 0.9946(6) 0.4389(6) 0.0275(17) Uani 1 1 d . . .
H56A H 0.8954 1.0247 0.4800 0.033 Uiso 1 1 calc R . .
C57 C 0.7549(6) 1.0189(6) 0.4675(5) 0.0255(16) Uani 1 1 d . . .
H57A H 0.7780 1.0650 0.5296 0.031 Uiso 1 1 calc R . .
O1S O 0.4973(6) 0.4930(5) 0.3780(6) 0.065(2) Uani 1 1 d . . .
C1S C 0.5883(7) 0.4769(7) 0.4073(6) 0.037(2) Uani 1 1 d . . .
H1SA H 0.6042 0.4787 0.4685 0.044 Uiso 1 1 calc R . .
H1SB H 0.6476 0.5247 0.4118 0.044 Uiso 1 1 calc R . .
C2S C 0.5653(7) 0.3811(7) 0.3340(6) 0.036(2) Uani 1 1 d . . .
H2SA H 0.5353 0.3320 0.3493 0.043 Uiso 1 1 calc R . .
H2SB H 0.6279 0.3772 0.3263 0.043 Uiso 1 1 calc R . .
C3S C 0.4882(7) 0.3727(7) 0.2478(7) 0.040(2) Uani 1 1 d . . .
H3SA H 0.4428 0.3067 0.2026 0.048 Uiso 1 1 calc R . .
H3SB H 0.5229 0.4023 0.2176 0.048 Uiso 1 1 calc R . .
C4S C 0.4290(7) 0.4253(7) 0.2875(7) 0.048(2) Uani 1 1 d . . .
H4SA H 0.4041 0.4549 0.2502 0.057 Uiso 1 1 calc R . .
H4SB H 0.3692 0.3822 0.2873 0.057 Uiso 1 1 calc R . .
C5S C 0.0533(12) 0.3526(13) 0.0193(10) 0.094(5) Uani 1 1 d . . .
H5SA H 0.0270 0.3531 0.0660 0.140 Uiso 1 1 calc R . .
H5SB H 0.0126 0.2928 -0.0373 0.140 Uiso 1 1 calc R . .
H5SC H 0.0483 0.4035 0.0056 0.140 Uiso 1 1 calc R . .
C6S C 0.1618(13) 0.3652(13) 0.0551(12) 0.093(5) Uani 1 1 d . . .
H6SA H 0.2038 0.4306 0.1039 0.111 Uiso 1 1 calc R . .
H6SB H 0.1683 0.3247 0.0847 0.111 Uiso 1 1 calc R . .
C7S C 0.2048(15) 0.3447(14) -0.0129(12) 0.104(6) Uani 1 1 d . . .
H7SA H 0.1981 0.3851 -0.0425 0.125 Uiso 1 1 calc R . .
H7SB H 0.1625 0.2792 -0.0617 0.125 Uiso 1 1 calc R . .
C8S C 0.3175(16) 0.3573(17) 0.0233(13) 0.116(7) Uani 1 1 d . . .
H8SA H 0.3580 0.4204 0.0770 0.139 Uiso 1 1 calc R . .
H8SB H 0.3221 0.3119 0.0468 0.139 Uiso 1 1 calc R . .
C9S C 0.3667(19) 0.347(3) -0.0379(17) 0.23(2) Uani 1 1 d . . .
H9SA H 0.3648 0.3943 -0.0599 0.272 Uiso 1 1 calc R . .
H9SB H 0.3258 0.2850 -0.0926 0.272 Uiso 1 1 calc R . .
C10S C 0.472(2) 0.358(3) -0.0011(17) 0.204(16) Uani 1 1 d . . .
H10C H 0.4955 0.3436 -0.0507 0.306 Uiso 1 1 calc R . .
H10D H 0.4761 0.3142 0.0245 0.306 Uiso 1 1 calc R . .
H10E H 0.5154 0.4217 0.0480 0.306 Uiso 1 1 calc R . .
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
N7 Ni1 O2 168.3(2) . . ?
N7 Ni1 N8 98.6(2) . . ?
O2 Ni1 N8 91.6(2) . . ?
N7 Ni1 O1 89.7(2) . . ?
O2 Ni1 O1 81.53(19) . . ?
N8 Ni1 O1 165.4(2) . . ?
N7 Ni1 O13 93.9(2) . . ?
O2 Ni1 O13 93.0(2) . . ?
N8 Ni1 O13 82.5(2) . . ?
O1 Ni1 O13 85.01(19) . . ?
N7 Ni1 O3 89.6(2) . . ?
O2 Ni1 O3 83.3(2) . . ?
N8 Ni1 O3 98.5(2) . . ?
O1 Ni1 O3 93.5(2) . . ?
O13 Ni1 O3 176.2(2) . . ?
O2 Ni2 O1 82.53(19) . . ?
O2 Ni2 O14 91.5(2) . . ?
O1 Ni2 O14 86.4(2) . . ?
O2 Ni2 N4 87.2(2) . . ?
O1 Ni2 N4 167.3(2) . . ?
O14 Ni2 N4 86.4(2) . . ?
O2 Ni2 N1 166.2(2) . . ?
O1 Ni2 N1 86.4(2) . . ?
O14 Ni2 N1 95.9(2) . . ?
N4 Ni2 N1 104.8(2) . . ?
O2 Ni2 O15 88.3(2) . . ?
O1 Ni2 O15 95.2(2) . . ?
O14 Ni2 O15 178.3(2) . . ?
N4 Ni2 O15 91.9(2) . . ?
N1 Ni2 O15 84.6(2) . . ?
C1 O1 Ni2 121.5(4) . . ?
C1 O1 Ni1 124.7(4) . . ?
Ni2 O1 Ni1 96.38(19) . . ?
C13 O2 Ni2 131.4(4) . . ?
C13 O2 Ni1 128.6(4) . . ?
Ni2 O2 Ni1 99.0(2) . . ?
C46 O3 Ni1 120.6(5) . . ?
Ni1 O13 H13A 120.3 . . ?
Ni1 O13 H13B 119.7 . . ?
H13A O13 H13B 120.0 . . ?
Ni2 O14 H14A 119.7 . . ?
Ni2 O14 H14B 119.0 . . ?
H14A O14 H14B 117.1 . . ?
Ni2 O15 H15B 120.0 . . ?
Ni2 O15 H15C 120.0 . . ?
H15B O15 H15C 120.0 . . ?
N2 N1 C18 104.3(6) . . ?
N2 N1 Ni2 122.1(4) . . ?
C18 N1 Ni2 131.9(5) . . ?
N3 N2 N1 115.8(6) . . ?
N3 N2 C2 119.3(6) . . ?
N1 N2 C2 124.8(6) . . ?
N2 N3 C23 103.3(6) . . ?
N5 N4 C40 103.2(6) . . ?
N5 N4 Ni2 124.7(5) . . ?
C40 N4 Ni2 131.1(5) . . ?
N6 N5 N4 116.0(6) . . ?
N6 N5 C14 117.9(6) . . ?
N4 N5 C14 126.1(6) . . ?
N5 N6 C45 103.2(6) . . ?
C7 N7 C8 116.5(6) . . ?
C7 N7 Ni1 122.9(5) . . ?
C8 N7 Ni1 119.8(5) . . ?
C11 N8 C10 116.2(6) . . ?
C11 N8 Ni1 122.0(5) . . ?
C10 N8 Ni1 120.5(5) . . ?
O4 N9 O5 123.5(7) . . ?
O4 N9 C47 118.9(7) . . ?
O5 N9 C47 117.6(7) . . ?
O7 N10 O6 122.2(9) . . ?
O7 N10 C49 119.4(10) . . ?
O6 N10 C49 118.4(9) . . ?
O10 N11 O9 122.2(6) . . ?
O10 N11 C53 118.5(6) . . ?
O9 N11 C53 119.2(6) . . ?
O12 N12 O11 123.6(7) . . ?
O12 N12 C55 118.2(7) . . ?
O11 N12 C55 118.2(7) . . ?
O1 C1 C6 122.5(6) . . ?
O1 C1 C2 122.4(6) . . ?
C6 C1 C2 115.1(6) . . ?
C3 C2 C1 122.3(7) . . ?
C3 C2 N2 115.9(6) . . ?
C1 C2 N2 121.6(6) . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3B 119.2 . . ?
C2 C3 H3B 119.2 . . ?
C3 C4 C5 116.4(6) . . ?
C3 C4 C24 122.9(7) . . ?
C5 C4 C24 120.7(7) . . ?
C4 C5 C6 122.5(7) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 C7 114.7(6) . . ?
C1 C6 C7 124.0(6) . . ?
N7 C7 C6 127.7(6) . . ?
N7 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
N7 C8 C9 112.0(6) . . ?
N7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.1(7) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N8 C10 C9 114.3(6) . . ?
N8 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
N8 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N8 C11 C12 129.6(7) . . ?
N8 C11 H11A 115.2 . . ?
C12 C11 H11A 115.2 . . ?
C17 C12 C13 121.1(6) . . ?
C17 C12 C11 115.0(6) . . ?
C13 C12 C11 123.9(6) . . ?
O2 C13 C12 122.6(6) . . ?
O2 C13 C14 122.8(6) . . ?
C12 C13 C14 114.6(6) . . ?
C15 C14 C13 122.6(7) . . ?
C15 C14 N5 116.0(6) . . ?
C13 C14 N5 121.2(6) . . ?
C16 C15 C14 122.0(7) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 117.2(7) . . ?
C15 C16 C32 119.7(7) . . ?
C17 C16 C32 123.1(7) . . ?
C16 C17 C12 122.4(7) . . ?
C16 C17 H17A 118.8 . . ?
C12 C17 H17A 118.8 . . ?
N1 C18 C19 131.1(7) . . ?
N1 C18 C23 106.9(7) . . ?
C19 C18 C23 122.1(7) . . ?
C20 C19 C18 116.8(7) . . ?
C20 C19 H19A 121.6 . . ?
C18 C19 H19A 121.6 . . ?
C19 C20 C21 122.2(8) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 121.5(8) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 116.9(8) . . ?
C21 C22 H22A 121.6 . . ?
C23 C22 H22A 121.6 . . ?
N3 C23 C18 109.6(7) . . ?
N3 C23 C22 129.5(7) . . ?
C18 C23 C22 120.5(7) . . ?
C26 C24 C25 108.3(7) . . ?
C26 C24 C4 107.1(7) . . ?
C25 C24 C4 110.7(7) . . ?
C26 C24 C27 114.7(7) . . ?
C25 C24 C27 110.0(7) . . ?
C4 C24 C27 106.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 C28 123.8(6) . . ?
C24 C27 H27A 106.4 . . ?
C28 C27 H27A 106.4 . . ?
C24 C27 H27B 106.4 . . ?
C28 C27 H27B 106.4 . . ?
H27A C27 H27B 106.5 . . ?
C30 C28 C31 108.8(7) . . ?
C30 C28 C29 106.4(7) . . ?
C31 C28 C29 109.7(7) . . ?
C30 C28 C27 106.8(6) . . ?
C31 C28 C27 114.1(7) . . ?
C29 C28 C27 110.8(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 106.5(8) . . ?
C34 C32 C16 108.5(7) . . ?
C33 C32 C16 111.8(7) . . ?
C34 C32 C35 105.8(7) . . ?
C33 C32 C35 112.7(7) . . ?
C16 C32 C35 111.2(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 C36 123.8(7) . . ?
C32 C35 H35A 106.4 . . ?
C36 C35 H35A 106.4 . . ?
C32 C35 H35B 106.4 . . ?
C36 C35 H35B 106.4 . . ?
H35A C35 H35B 106.4 . . ?
C37 C36 C39 108.4(9) . . ?
C37 C36 C38 106.9(9) . . ?
C39 C36 C38 109.5(9) . . ?
C37 C36 C35 113.2(7) . . ?
C39 C36 C35 112.8(8) . . ?
C38 C36 C35 105.8(8) . . ?
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 . . ?
N4 C40 C45 108.1(6) . . ?
N4 C40 C41 130.5(7) . . ?
C45 C40 C41 121.4(7) . . ?
C42 C41 C40 116.1(8) . . ?
C42 C41 H41A 121.9 . . ?
C40 C41 H41A 121.9 . . ?
C41 C42 C43 122.8(8) . . ?
C41 C42 H42A 118.6 . . ?
C43 C42 H42A 118.6 . . ?
C44 C43 C42 121.8(8) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 116.2(8) . . ?
C43 C44 H44A 121.9 . . ?
C45 C44 H44A 121.9 . . ?
N6 C45 C40 109.5(6) . . ?
N6 C45 C44 128.9(7) . . ?
C40 C45 C44 121.6(7) . . ?
O3 C46 C47 124.4(7) . . ?
O3 C46 C51 121.6(7) . . ?
C47 C46 C51 113.9(7) . . ?
C48 C47 C46 124.3(8) . . ?
C48 C47 N9 116.6(7) . . ?
C46 C47 N9 119.1(7) . . ?
C49 C48 C47 118.6(8) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C48 C49 C50 121.1(8) . . ?
C48 C49 N10 119.4(9) . . ?
C50 C49 N10 119.6(9) . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50A 120.4 . . ?
C49 C50 H50A 120.4 . . ?
C50 C51 C46 122.5(8) . . ?
C50 C51 H51A 118.7 . . ?
C46 C51 H51A 118.7 . . ?
O8 C52 C53 125.0(7) . . ?
O8 C52 C57 120.7(7) . . ?
C53 C52 C57 114.3(7) . . ?
C54 C53 C52 123.5(7) . . ?
C54 C53 N11 116.7(7) . . ?
C52 C53 N11 119.7(7) . . ?
C55 C54 C53 118.1(7) . . ?
C55 C54 H54A 120.9 . . ?
C53 C54 H54A 120.9 . . ?
C54 C55 C56 121.8(7) . . ?
C54 C55 N12 119.1(7) . . ?
C56 C55 N12 119.1(7) . . ?
C57 C56 C55 119.6(7) . . ?
C57 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C56 C57 C52 122.7(7) . . ?
C56 C57 H57A 118.7 . . ?
C52 C57 H57A 118.7 . . ?
C4S O1S C1S 111.0(7) . . ?
O1S C1S C2S 105.6(7) . . ?
O1S C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S C3S 102.7(7) . . ?
C1S C2S H2SA 111.2 . . ?
C3S C2S H2SA 111.2 . . ?
C1S C2S H2SB 111.2 . . ?
C3S C2S H2SB 111.2 . . ?
H2SA C2S H2SB 109.1 . . ?
C2S C3S C4S 101.8(8) . . ?
C2S C3S H3SA 111.4 . . ?
C4S C3S H3SA 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.3 . . ?
O1S C4S C3S 106.5(8) . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C7S C6S C5S 116.0(16) . . ?
C7S C6S H6SA 108.3 . . ?
C5S C6S H6SA 108.3 . . ?
C7S C6S H6SB 108.3 . . ?
C5S C6S H6SB 108.3 . . ?
H6SA C6S H6SB 107.4 . . ?
C6S C7S C8S 116.6(16) . . ?
C6S C7S H7SA 108.1 . . ?
C8S C7S H7SA 108.1 . . ?
C6S C7S H7SB 108.1 . . ?
C8S C7S H7SB 108.1 . . ?
H7SA C7S H7SB 107.3 . . ?
C9S C8S C7S 119.1(18) . . ?
C9S C8S H8SA 107.6 . . ?
C7S C8S H8SA 107.6 . . ?
C9S C8S H8SB 107.6 . . ?
C7S C8S H8SB 107.6 . . ?
H8SA C8S H8SB 107.0 . . ?
C8S C9S C10S 117(2) . . ?
C8S C9S H9SA 108.1 . . ?
C10S C9S H9SA 108.1 . . ?
C8S C9S H9SB 108.1 . . ?
C10S C9S H9SB 108.1 . . ?
H9SA C9S H9SB 107.3 . . ?
C9S C10S H10C 109.5 . . ?
C9S C10S H10D 109.5 . . ?
H10C C10S H10D 109.5 . . ?
C9S C10S H10E 109.5 . . ?
H10C C10S H10E 109.5 . . ?
H10D C10S H10E 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 N7 2.021(6) . ?
Ni1 O2 2.027(5) . ?
Ni1 N8 2.029(6) . ?
Ni1 O1 2.067(5) . ?
Ni1 O13 2.090(5) . ?
Ni1 O3 2.111(5) . ?
Ni2 O2 2.005(5) . ?
Ni2 O1 2.048(5) . ?
Ni2 O14 2.065(5) . ?
Ni2 N4 2.069(6) . ?
Ni2 N1 2.071(6) . ?
Ni2 O15 2.079(5) . ?
O1 C1 1.322(8) . ?
O2 C13 1.300(8) . ?
O3 C46 1.274(9) . ?
O4 N9 1.216(9) . ?
O5 N9 1.229(9) . ?
O6 N10 1.245(13) . ?
O7 N10 1.206(12) . ?
O8 C52 1.282(9) . ?
O9 N11 1.237(8) . ?
O10 N11 1.230(8) . ?
O11 N12 1.233(10) . ?
O12 N12 1.215(10) . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8498 . ?
O15 H15B 0.8500 . ?
O15 H15C 0.8500 . ?
N1 N2 1.340(8) . ?
N1 C18 1.360(9) . ?
N2 N3 1.331(8) . ?
N2 C2 1.424(9) . ?
N3 C23 1.348(10) . ?
N4 N5 1.350(8) . ?
N4 C40 1.358(10) . ?
N5 N6 1.330(8) . ?
N5 C14 1.453(9) . ?
N6 C45 1.350(10) . ?
N7 C7 1.298(10) . ?
N7 C8 1.463(9) . ?
N8 C11 1.269(10) . ?
N8 C10 1.477(9) . ?
N9 C47 1.460(10) . ?
N10 C49 1.440(11) . ?
N11 C53 1.455(10) . ?
N12 C55 1.464(10) . ?
C1 C6 1.411(10) . ?
C1 C2 1.412(10) . ?
C2 C3 1.403(10) . ?
C3 C4 1.383(11) . ?
C3 H3B 0.9500 . ?
C4 C5 1.397(11) . ?
C4 C24 1.548(10) . ?
C5 C6 1.399(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.465(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.537(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.460(10) . ?
C11 H11A 0.9500 . ?
C12 C17 1.407(10) . ?
C12 C13 1.417(10) . ?
C13 C14 1.421(10) . ?
C14 C15 1.387(10) . ?
C15 C16 1.370(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(11) . ?
C16 C32 1.545(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(11) . ?
C18 C23 1.414(10) . ?
C19 C20 1.355(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.438(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.359(13) . ?
C21 H21A 0.9500 . ?
C22 C23 1.417(11) . ?
C22 H22A 0.9500 . ?
C24 C26 1.519(12) . ?
C24 C25 1.532(12) . ?
C24 C27 1.551(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.555(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.527(11) . ?
C28 C31 1.533(12) . ?
C28 C29 1.537(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.540(12) . ?
C32 C33 1.542(12) . ?
C32 C35 1.550(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.551(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.537(13) . ?
C36 C39 1.543(14) . ?
C36 C38 1.545(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.400(11) . ?
C40 C41 1.408(10) . ?
C41 C42 1.365(12) . ?
C41 H41A 0.9500 . ?
C42 C43 1.420(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.364(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.419(10) . ?
C44 H44A 0.9500 . ?
C46 C47 1.417(11) . ?
C46 C51 1.441(12) . ?
C47 C48 1.378(11) . ?
C48 C49 1.365(13) . ?
C48 H48A 0.9500 . ?
C49 C50 1.417(13) . ?
C50 C51 1.367(12) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.425(11) . ?
C52 C57 1.437(11) . ?
C53 C54 1.381(11) . ?
C54 C55 1.376(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(11) . ?
C56 C57 1.355(11) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
O1S C4S 1.397(12) . ?
O1S C1S 1.433(11) . ?
C1S C2S 1.511(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.516(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.522(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.48(2) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.45(2) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.54(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S C9S 1.42(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.45(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10C 0.9800 . ?
C10S H10D 0.9800 . ?
C10S H10E 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ni2 O1 C1 -143.1(5) . . . . ?
O14 Ni2 O1 C1 -51.1(5) . . . . ?
N4 Ni2 O1 C1 -106.8(10) . . . . ?
N1 Ni2 O1 C1 45.1(5) . . . . ?
O15 Ni2 O1 C1 129.3(5) . . . . ?
O2 Ni2 O1 Ni1 -5.38(19) . . . . ?
O14 Ni2 O1 Ni1 86.6(2) . . . . ?
N4 Ni2 O1 Ni1 30.9(10) . . . . ?
N1 Ni2 O1 Ni1 -177.2(2) . . . . ?
O15 Ni2 O1 Ni1 -93.0(2) . . . . ?
N7 Ni1 O1 C1 -31.1(5) . . . . ?
O2 Ni1 O1 C1 141.2(5) . . . . ?
N8 Ni1 O1 C1 -156.1(8) . . . . ?
O13 Ni1 O1 C1 -125.1(5) . . . . ?
O3 Ni1 O1 C1 58.5(5) . . . . ?
N7 Ni1 O1 Ni2 -167.0(2) . . . . ?
O2 Ni1 O1 Ni2 5.33(19) . . . . ?
N8 Ni1 O1 Ni2 68.1(9) . . . . ?
O13 Ni1 O1 Ni2 99.1(2) . . . . ?
O3 Ni1 O1 Ni2 -77.4(2) . . . . ?
O1 Ni2 O2 C13 -164.0(6) . . . . ?
O14 Ni2 O2 C13 109.8(6) . . . . ?
N4 Ni2 O2 C13 23.5(6) . . . . ?
N1 Ni2 O2 C13 -127.3(9) . . . . ?
O15 Ni2 O2 C13 -68.5(6) . . . . ?
O1 Ni2 O2 Ni1 5.5(2) . . . . ?
O14 Ni2 O2 Ni1 -80.7(2) . . . . ?
N4 Ni2 O2 Ni1 -167.0(2) . . . . ?
N1 Ni2 O2 Ni1 42.2(10) . . . . ?
O15 Ni2 O2 Ni1 101.0(2) . . . . ?
N7 Ni1 O2 C13 -154.0(10) . . . . ?
N8 Ni1 O2 C13 -2.6(6) . . . . ?
O1 Ni1 O2 C13 164.5(6) . . . . ?
O13 Ni1 O2 C13 80.0(6) . . . . ?
O3 Ni1 O2 C13 -101.0(6) . . . . ?
N7 Ni1 O2 Ni2 36.0(12) . . . . ?
N8 Ni1 O2 Ni2 -172.6(2) . . . . ?
O1 Ni1 O2 Ni2 -5.5(2) . . . . ?
O13 Ni1 O2 Ni2 -90.0(2) . . . . ?
O3 Ni1 O2 Ni2 89.1(2) . . . . ?
N7 Ni1 O3 C46 -52.6(6) . . . . ?
O2 Ni1 O3 C46 136.7(6) . . . . ?
N8 Ni1 O3 C46 46.0(6) . . . . ?
O1 Ni1 O3 C46 -142.2(6) . . . . ?
O13 Ni1 O3 C46 151(3) . . . . ?
O2 Ni2 N1 N2 -60.6(11) . . . . ?
O1 Ni2 N1 N2 -24.2(5) . . . . ?
O14 Ni2 N1 N2 61.8(5) . . . . ?
N4 Ni2 N1 N2 149.6(5) . . . . ?
O15 Ni2 N1 N2 -119.9(5) . . . . ?
O2 Ni2 N1 C18 101.8(10) . . . . ?
O1 Ni2 N1 C18 138.2(7) . . . . ?
O14 Ni2 N1 C18 -135.8(7) . . . . ?
N4 Ni2 N1 C18 -47.9(7) . . . . ?
O15 Ni2 N1 C18 42.6(7) . . . . ?
C18 N1 N2 N3 1.5(8) . . . . ?
Ni2 N1 N2 N3 168.1(5) . . . . ?
C18 N1 N2 C2 -174.2(7) . . . . ?
Ni2 N1 N2 C2 -7.6(9) . . . . ?
N1 N2 N3 C23 0.3(9) . . . . ?
C2 N2 N3 C23 176.3(6) . . . . ?
O2 Ni2 N4 N5 -8.3(5) . . . . ?
O1 Ni2 N4 N5 -44.3(13) . . . . ?
O14 Ni2 N4 N5 -100.0(5) . . . . ?
N1 Ni2 N4 N5 164.8(5) . . . . ?
O15 Ni2 N4 N5 79.9(5) . . . . ?
O2 Ni2 N4 C40 157.8(6) . . . . ?
O1 Ni2 N4 C40 121.8(10) . . . . ?
O14 Ni2 N4 C40 66.1(6) . . . . ?
N1 Ni2 N4 C40 -29.1(7) . . . . ?
O15 Ni2 N4 C40 -114.0(6) . . . . ?
C40 N4 N5 N6 -0.2(8) . . . . ?
Ni2 N4 N5 N6 169.0(5) . . . . ?
C40 N4 N5 C14 179.3(6) . . . . ?
Ni2 N4 N5 C14 -11.4(9) . . . . ?
N4 N5 N6 C45 1.1(8) . . . . ?
C14 N5 N6 C45 -178.5(6) . . . . ?
O2 Ni1 N7 C7 -18.7(15) . . . . ?
N8 Ni1 N7 C7 -169.7(6) . . . . ?
O1 Ni1 N7 C7 22.3(6) . . . . ?
O13 Ni1 N7 C7 107.3(6) . . . . ?
O3 Ni1 N7 C7 -71.2(6) . . . . ?
O2 Ni1 N7 C8 151.3(10) . . . . ?
N8 Ni1 N7 C8 0.2(6) . . . . ?
O1 Ni1 N7 C8 -167.7(6) . . . . ?
O13 Ni1 N7 C8 -82.8(6) . . . . ?
O3 Ni1 N7 C8 98.8(6) . . . . ?
N7 Ni1 N8 C11 -173.8(6) . . . . ?
O2 Ni1 N8 C11 11.8(6) . . . . ?
O1 Ni1 N8 C11 -49.8(12) . . . . ?
O13 Ni1 N8 C11 -81.0(6) . . . . ?
O3 Ni1 N8 C11 95.3(6) . . . . ?
N7 Ni1 N8 C10 -7.2(6) . . . . ?
O2 Ni1 N8 C10 178.5(6) . . . . ?
O1 Ni1 N8 C10 116.9(9) . . . . ?
O13 Ni1 N8 C10 85.7(6) . . . . ?
O3 Ni1 N8 C10 -98.0(6) . . . . ?
Ni2 O1 C1 C6 148.1(5) . . . . ?
Ni1 O1 C1 C6 22.4(9) . . . . ?
Ni2 O1 C1 C2 -34.4(8) . . . . ?
Ni1 O1 C1 C2 -160.1(5) . . . . ?
O1 C1 C2 C3 173.6(7) . . . . ?
C6 C1 C2 C3 -8.7(10) . . . . ?
O1 C1 C2 N2 -11.6(10) . . . . ?
C6 C1 C2 N2 166.1(6) . . . . ?
N3 N2 C2 C3 34.5(10) . . . . ?
N1 N2 C2 C3 -150.0(7) . . . . ?
N3 N2 C2 C1 -140.6(7) . . . . ?
N1 N2 C2 C1 34.9(10) . . . . ?
C1 C2 C3 C4 3.4(11) . . . . ?
N2 C2 C3 C4 -171.6(7) . . . . ?
C2 C3 C4 C5 4.5(11) . . . . ?
C2 C3 C4 C24 -174.9(7) . . . . ?
C3 C4 C5 C6 -7.0(11) . . . . ?
C24 C4 C5 C6 172.5(7) . . . . ?
C4 C5 C6 C1 1.6(11) . . . . ?
C4 C5 C6 C7 -179.0(7) . . . . ?
O1 C1 C6 C5 -176.1(6) . . . . ?
C2 C1 C6 C5 6.2(10) . . . . ?
O1 C1 C6 C7 4.5(11) . . . . ?
C2 C1 C6 C7 -173.2(7) . . . . ?
C8 N7 C7 C6 -176.5(7) . . . . ?
Ni1 N7 C7 C6 -6.2(11) . . . . ?
C5 C6 C7 N7 166.8(7) . . . . ?
C1 C6 C7 N7 -13.8(12) . . . . ?
C7 N7 C8 C9 -153.3(7) . . . . ?
Ni1 N7 C8 C9 36.1(8) . . . . ?
N7 C8 C9 C10 -76.4(8) . . . . ?
C11 N8 C10 C9 143.9(7) . . . . ?
Ni1 N8 C10 C9 -23.5(9) . . . . ?
C8 C9 C10 N8 68.9(9) . . . . ?
C10 N8 C11 C12 177.3(7) . . . . ?
Ni1 N8 C11 C12 -15.5(11) . . . . ?
N8 C11 C12 C17 -171.7(8) . . . . ?
N8 C11 C12 C13 6.2(12) . . . . ?
Ni2 O2 C13 C12 162.1(5) . . . . ?
Ni1 O2 C13 C12 -4.7(9) . . . . ?
Ni2 O2 C13 C14 -17.7(10) . . . . ?
Ni1 O2 C13 C14 175.6(5) . . . . ?
C17 C12 C13 O2 -176.9(6) . . . . ?
C11 C12 C13 O2 5.2(11) . . . . ?
C17 C12 C13 C14 2.8(10) . . . . ?
C11 C12 C13 C14 -175.0(7) . . . . ?
O2 C13 C14 C15 175.4(7) . . . . ?
C12 C13 C14 C15 -4.4(10) . . . . ?
O2 C13 C14 N5 -10.0(10) . . . . ?
C12 C13 C14 N5 170.3(6) . . . . ?
N6 N5 C14 C15 19.4(9) . . . . ?
N4 N5 C14 C15 -160.2(7) . . . . ?
N6 N5 C14 C13 -155.6(7) . . . . ?
N4 N5 C14 C13 24.9(10) . . . . ?
C13 C14 C15 C16 3.6(11) . . . . ?
N5 C14 C15 C16 -171.3(7) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C32 176.8(7) . . . . ?
C15 C16 C17 C12 -0.6(11) . . . . ?
C32 C16 C17 C12 -178.3(7) . . . . ?
C13 C12 C17 C16 -0.4(11) . . . . ?
C11 C12 C17 C16 177.6(7) . . . . ?
N2 N1 C18 C19 176.4(8) . . . . ?
Ni2 N1 C18 C19 11.7(12) . . . . ?
N2 N1 C18 C23 -2.6(8) . . . . ?
Ni2 N1 C18 C23 -167.3(5) . . . . ?
N1 C18 C19 C20 -177.7(8) . . . . ?
C23 C18 C19 C20 1.2(12) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
C19 C20 C21 C22 -0.6(16) . . . . ?
C20 C21 C22 C23 -0.2(15) . . . . ?
N2 N3 C23 C18 -2.0(8) . . . . ?
N2 N3 C23 C22 -175.4(9) . . . . ?
N1 C18 C23 N3 3.0(9) . . . . ?
C19 C18 C23 N3 -176.1(7) . . . . ?
N1 C18 C23 C22 177.1(8) . . . . ?
C19 C18 C23 C22 -2.0(12) . . . . ?
C21 C22 C23 N3 174.3(9) . . . . ?
C21 C22 C23 C18 1.5(13) . . . . ?
C3 C4 C24 C26 123.8(8) . . . . ?
C5 C4 C24 C26 -55.6(9) . . . . ?
C3 C4 C24 C25 6.0(11) . . . . ?
C5 C4 C24 C25 -173.4(7) . . . . ?
C3 C4 C24 C27 -113.3(8) . . . . ?
C5 C4 C24 C27 67.3(9) . . . . ?
C26 C24 C27 C28 -44.4(11) . . . . ?
C25 C24 C27 C28 78.0(10) . . . . ?
C4 C24 C27 C28 -162.3(7) . . . . ?
C24 C27 C28 C30 -169.2(8) . . . . ?
C24 C27 C28 C31 -49.0(11) . . . . ?
C24 C27 C28 C29 75.3(10) . . . . ?
C15 C16 C32 C34 54.0(9) . . . . ?
C17 C16 C32 C34 -128.4(8) . . . . ?
C15 C16 C32 C33 171.2(8) . . . . ?
C17 C16 C32 C33 -11.2(11) . . . . ?
C15 C16 C32 C35 -61.9(9) . . . . ?
C17 C16 C32 C35 115.7(8) . . . . ?
C34 C32 C35 C36 -170.9(8) . . . . ?
C33 C32 C35 C36 73.2(10) . . . . ?
C16 C32 C35 C36 -53.3(10) . . . . ?
C32 C35 C36 C37 73.7(11) . . . . ?
C32 C35 C36 C39 -49.8(11) . . . . ?
C32 C35 C36 C38 -169.6(9) . . . . ?
N5 N4 C40 C45 -0.7(7) . . . . ?
Ni2 N4 C40 C45 -169.0(5) . . . . ?
N5 N4 C40 C41 179.9(7) . . . . ?
Ni2 N4 C40 C41 11.6(11) . . . . ?
N4 C40 C41 C42 176.5(7) . . . . ?
C45 C40 C41 C42 -2.9(11) . . . . ?
C40 C41 C42 C43 0.8(12) . . . . ?
C41 C42 C43 C44 1.5(14) . . . . ?
C42 C43 C44 C45 -1.7(12) . . . . ?
N5 N6 C45 C40 -1.5(8) . . . . ?
N5 N6 C45 C44 176.6(8) . . . . ?
N4 C40 C45 N6 1.5(8) . . . . ?
C41 C40 C45 N6 -179.1(7) . . . . ?
N4 C40 C45 C44 -176.8(7) . . . . ?
C41 C40 C45 C44 2.7(11) . . . . ?
C43 C44 C45 N6 -178.2(8) . . . . ?
C43 C44 C45 C40 -0.3(11) . . . . ?
Ni1 O3 C46 C47 105.9(8) . . . . ?
Ni1 O3 C46 C51 -73.1(9) . . . . ?
O3 C46 C47 C48 -172.0(8) . . . . ?
C51 C46 C47 C48 7.0(11) . . . . ?
O3 C46 C47 N9 6.7(12) . . . . ?
C51 C46 C47 N9 -174.3(7) . . . . ?
O4 N9 C47 C48 -143.0(8) . . . . ?
O5 N9 C47 C48 36.2(10) . . . . ?
O4 N9 C47 C46 38.1(10) . . . . ?
O5 N9 C47 C46 -142.6(7) . . . . ?
C46 C47 C48 C49 -5.0(13) . . . . ?
N9 C47 C48 C49 176.2(8) . . . . ?
C47 C48 C49 C50 0.0(14) . . . . ?
C47 C48 C49 N10 -179.0(8) . . . . ?
O7 N10 C49 C48 -177.8(10) . . . . ?
O6 N10 C49 C48 0.0(16) . . . . ?
O7 N10 C49 C50 3.2(16) . . . . ?
O6 N10 C49 C50 -179.1(11) . . . . ?
C48 C49 C50 C51 2.3(14) . . . . ?
N10 C49 C50 C51 -178.7(9) . . . . ?
C49 C50 C51 C46 0.1(14) . . . . ?
O3 C46 C51 C50 174.6(8) . . . . ?
C47 C46 C51 C50 -4.5(12) . . . . ?
O8 C52 C53 C54 176.5(7) . . . . ?
C57 C52 C53 C54 -2.6(11) . . . . ?
O8 C52 C53 N11 0.3(11) . . . . ?
C57 C52 C53 N11 -178.7(6) . . . . ?
O10 N11 C53 C54 -25.8(10) . . . . ?
O9 N11 C53 C54 153.8(7) . . . . ?
O10 N11 C53 C52 150.6(7) . . . . ?
O9 N11 C53 C52 -29.8(10) . . . . ?
C52 C53 C54 C55 1.7(12) . . . . ?
N11 C53 C54 C55 177.9(7) . . . . ?
C53 C54 C55 C56 -0.6(11) . . . . ?
C53 C54 C55 N12 -176.9(7) . . . . ?
O12 N12 C55 C54 -178.8(8) . . . . ?
O11 N12 C55 C54 2.2(11) . . . . ?
O12 N12 C55 C56 4.9(11) . . . . ?
O11 N12 C55 C56 -174.2(8) . . . . ?
C54 C55 C56 C57 0.7(12) . . . . ?
N12 C55 C56 C57 177.0(7) . . . . ?
C55 C56 C57 C52 -1.8(12) . . . . ?
O8 C52 C57 C56 -176.5(7) . . . . ?
C53 C52 C57 C56 2.7(11) . . . . ?
C4S O1S C1S C2S -10.7(11) . . . . ?
O1S C1S C2S C3S 28.7(9) . . . . ?
C1S C2S C3S C4S -34.7(9) . . . . ?
C1S O1S C4S C3S -12.1(12) . . . . ?
C2S C3S C4S O1S 29.4(11) . . . . ?
C5S C6S C7S C8S -180.0(18) . . . . ?
C6S C7S C8S C9S -174(3) . . . . ?
C7S C8S C9S C10S -178(3) . . . . ?
