#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200456.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_7200456
loop_
_publ_author_name
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Hu, Jiang-Liang'
'Wang, Yao-Yu'
'Batten, Stuart R.'
'Wang, Jian-Ge'
_publ_section_title
;
 Dicarboxylate anion-dependent assembly of Ni(II) coordination polymers
 with 4,4′-dipyridyl sulfide
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              777
_journal_paper_doi               10.1039/b815916e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C44 H42 N4 Ni2 O9 S2'
_chemical_formula_weight         952.36
_chemical_name_systematic
;

?

;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.8620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3099(10)
_cell_length_b                   27.9468(18)
_cell_length_c                   15.7112(10)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.55
_cell_volume                     6099.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22314
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1061P)²+2.3998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                10042
_reflns_number_total             10908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815916e.txt
_cod_data_source_block           e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C44 H42N4 Ni2O9 S2'
_cod_database_code               7200456
loop_
_symmetry_equiv_pos_as_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'
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
C10 C 0.5395(16) 0.0090(8) 0.2055(14) 0.129(5) Uani 0.562(11) 1 d PDU A 1
H10A H 0.6053 -0.0009 0.2259 0.193 Uiso 0.562(11) 1 calc PR A 1
H10B H 0.5362 0.0433 0.2050 0.193 Uiso 0.562(11) 1 calc PR A 1
H10C H 0.5020 -0.0030 0.1435 0.193 Uiso 0.562(11) 1 calc PR A 1
C11 C 0.545(2) 0.0179(8) 0.3637(12) 0.179(6) Uani 0.562(11) 1 d PDU A 1
H11A H 0.6095 0.0065 0.4000 0.268 Uiso 0.562(11) 1 calc PR A 1
H11B H 0.5076 0.0140 0.3989 0.268 Uiso 0.562(11) 1 calc PR A 1
H11C H 0.5475 0.0511 0.3494 0.268 Uiso 0.562(11) 1 calc PR A 1
C12 C 0.535(2) -0.0620(5) 0.2953(17) 0.148(5) Uani 0.562(11) 1 d PDU A 1
H12A H 0.6036 -0.0623 0.3288 0.223 Uiso 0.562(11) 1 calc PR A 1
H12B H 0.5163 -0.0799 0.2382 0.223 Uiso 0.562(11) 1 calc PR A 1
H12C H 0.5065 -0.0763 0.3334 0.223 Uiso 0.562(11) 1 calc PR A 1
C10' C 0.544(2) 0.0376(7) 0.2697(19) 0.129(5) Uani 0.438(11) 1 d PDU A 2
H10D H 0.6070 0.0397 0.3210 0.193 Uiso 0.438(11) 1 calc PR A 2
H10E H 0.5041 0.0627 0.2748 0.193 Uiso 0.438(11) 1 calc PR A 2
H10F H 0.5504 0.0408 0.2115 0.193 Uiso 0.438(11) 1 calc PR A 2
C11' C 0.548(3) -0.0336(10) 0.3687(13) 0.179(6) Uani 0.438(11) 1 d PDU A 2
H11D H 0.5618 -0.0665 0.3622 0.268 Uiso 0.438(11) 1 calc PR A 2
H11E H 0.5051 -0.0318 0.3994 0.268 Uiso 0.438(11) 1 calc PR A 2
H11F H 0.6063 -0.0169 0.4055 0.268 Uiso 0.438(11) 1 calc PR A 2
C12' C 0.500(3) -0.0439(9) 0.1958(17) 0.148(5) Uani 0.438(11) 1 d PDU A 2
H12D H 0.5613 -0.0595 0.2168 0.223 Uiso 0.438(11) 1 calc PR A 2
H12E H 0.4885 -0.0256 0.1404 0.223 Uiso 0.438(11) 1 calc PR A 2
H12F H 0.4502 -0.0674 0.1819 0.223 Uiso 0.438(11) 1 calc PR A 2
C22 C -0.3487(8) 0.2690(4) -0.0686(5) 0.106(3) Uani 0.923(10) 1 d PDU B 1
H22A H -0.3263 0.3002 -0.0757 0.158 Uiso 0.923(10) 1 calc PR B 1
H22B H -0.2946 0.2482 -0.0378 0.158 Uiso 0.923(10) 1 calc PR B 1
H22C H -0.3850 0.2714 -0.0317 0.158 Uiso 0.923(10) 1 calc PR B 1
C23 C -0.4415(7) 0.1958(3) -0.1542(7) 0.109(3) Uani 0.923(10) 1 d PDU B 1
H23A H -0.4714 0.1955 -0.1114 0.163 Uiso 0.923(10) 1 calc PR B 1
H23B H -0.3846 0.1764 -0.1297 0.163 Uiso 0.923(10) 1 calc PR B 1
H23C H -0.4856 0.1834 -0.2138 0.163 Uiso 0.923(10) 1 calc PR B 1
C24 C -0.5044(6) 0.2787(4) -0.2146(7) 0.108(3) Uani 0.923(10) 1 d PDU B 1
H24A H -0.5394 0.2793 -0.1762 0.161 Uiso 0.923(10) 1 calc PR B 1
H24B H -0.5442 0.2652 -0.2746 0.161 Uiso 0.923(10) 1 calc PR B 1
H24C H -0.4866 0.3107 -0.2228 0.161 Uiso 0.923(10) 1 calc PR B 1
C22' C -0.3620(12) 0.2179(4) -0.0774(6) 0.106(3) Uani 0.077(10) 1 d PDU B 2
H22D H -0.2937 0.2199 -0.0576 0.158 Uiso 0.077(10) 1 calc PR B 2
H22E H -0.3822 0.1851 -0.0905 0.158 Uiso 0.077(10) 1 calc PR B 2
H22F H -0.3781 0.2297 -0.0284 0.158 Uiso 0.077(10) 1 calc PR B 2
C23' C -0.5145(6) 0.2272(4) -0.2190(13) 0.109(3) Uani 0.077(10) 1 d PDU B 2
H23D H -0.5560 0.2506 -0.2616 0.163 Uiso 0.077(10) 1 calc PR B 2
H23E H -0.5396 0.2183 -0.1746 0.163 Uiso 0.077(10) 1 calc PR B 2
H23F H -0.5112 0.1995 -0.2536 0.163 Uiso 0.077(10) 1 calc PR B 2
C24' C -0.4232(10) 0.2988(5) -0.1360(9) 0.108(3) Uani 0.077(10) 1 d PDU B 2
H24D H -0.4640 0.2985 -0.1033 0.161 Uiso 0.077(10) 1 calc PR B 2
H24E H -0.4510 0.3192 -0.1900 0.161 Uiso 0.077(10) 1 calc PR B 2
H24F H -0.3607 0.3107 -0.0950 0.161 Uiso 0.077(10) 1 calc PR B 2
Ni1 Ni -0.00008(4) 0.118199(18) -0.05227(4) 0.02424(14) Uani 1 1 d . . .
Ni2 Ni 0.21592(3) 0.140853(18) -0.07066(3) 0.02415(14) Uani 1 1 d . . .
S1 S 0.68448(9) 0.18504(5) 0.13051(10) 0.0451(3) Uani 1 1 d U . .
S2 S -0.23921(14) 0.07197(8) 0.20661(15) 0.0788(7) Uani 1 1 d U . .
O1 O 0.0988(2) 0.07122(13) 0.0347(2) 0.0382(8) Uani 1 1 d . . .
O2 O 0.2368(3) 0.08753(13) 0.0237(3) 0.0428(8) Uani 1 1 d . . .
O3 O 0.1035(3) -0.05758(16) 0.2638(3) 0.0581(12) Uani 1 1 d . . .
O4 O 0.2454(2) -0.09261(12) 0.3452(2) 0.0372(8) Uani 1 1 d . . .
O5 O -0.1114(2) 0.16299(13) -0.1362(2) 0.0392(8) Uani 1 1 d . . .
O6 O -0.0684(3) 0.18801(16) -0.2478(3) 0.0532(10) Uani 1 1 d . . .
O7 O -0.2944(2) 0.30844(12) -0.4817(2) 0.0356(7) Uani 1 1 d . . .
O8 O -0.4303(3) 0.32599(14) -0.4688(3) 0.0444(9) Uani 1 1 d . . .
O9 O 0.0677(2) 0.12709(11) -0.1431(2) 0.0277(6) Uani 1 1 d . . .
H9A H 0.0375 0.1534 -0.1856 0.042 Uiso 1 1 d R . .
H9B H 0.0586 0.0983 -0.1804 0.042 Uiso 1 1 d R . .
N1 N -0.0752(3) 0.10911(14) 0.0326(3) 0.0309(8) Uani 1 1 d . . .
N2 N -0.0758(3) -0.05875(14) 0.3682(3) 0.0344(9) Uani 1 1 d . . .
N3 N 0.3637(3) 0.15414(14) -0.0067(2) 0.0290(8) Uani 1 1 d . . .
N4 N 0.7020(3) 0.30503(14) 0.3326(3) 0.0334(8) Uani 1 1 d . . .
C1 C 0.1873(3) 0.06593(16) 0.0576(3) 0.0309(10) Uani 1 1 d . . .
C2 C 0.2381(4) 0.02982(18) 0.1334(4) 0.0393(11) Uani 1 1 d . . .
C3 C 0.1911(3) 0.00233(17) 0.1730(3) 0.0327(10) Uani 1 1 d . . .
H3 H 0.1251 0.0060 0.1535 0.039 Uiso 1 1 calc R . .
C4 C 0.2413(4) -0.03128(19) 0.2425(4) 0.0416(12) Uani 1 1 d . . .
C5 C 0.3408(5) -0.0352(3) 0.2695(6) 0.082(3) Uani 1 1 d . . .
H5 H 0.3747 -0.0576 0.3154 0.098 Uiso 1 1 calc R . .
C6 C 0.3898(5) -0.0089(4) 0.2335(7) 0.097(3) Uani 1 1 d U A .
C7 C 0.3376(4) 0.0251(3) 0.1651(6) 0.084(3) Uani 1 1 d . . .
H7 H 0.3700 0.0448 0.1404 0.101 Uiso 1 1 calc R . .
C8 C 0.1926(4) -0.06304(18) 0.2874(3) 0.0368(11) Uani 1 1 d . . .
C9 C 0.4998(7) -0.0107(4) 0.2724(8) 0.118(3) Uani 1 1 d DU . .
C13 C -0.1228(3) 0.18763(17) -0.2068(3) 0.0338(10) Uani 1 1 d . . .
C14 C -0.2131(4) 0.21826(19) -0.2445(4) 0.0406(11) Uani 1 1 d . . .
C15 C -0.2383(3) 0.24633(18) -0.3256(3) 0.0339(10) Uani 1 1 d . . .
H15 H -0.1991 0.2467 -0.3576 0.041 Uiso 1 1 calc R . .
C16 C -0.3209(4) 0.27307(19) -0.3573(4) 0.0380(11) Uani 1 1 d . . .
C17 C -0.3792(5) 0.2731(3) -0.3086(5) 0.0615(18) Uani 1 1 d . . .
H17 H -0.4352 0.2913 -0.3306 0.074 Uiso 1 1 calc R . .
C18 C -0.3543(5) 0.2471(3) -0.2303(5) 0.074(2) Uani 1 1 d D B .
C19 C -0.2708(5) 0.2199(3) -0.1967(5) 0.0647(19) Uani 1 1 d . . .
H19 H -0.2534 0.2026 -0.1415 0.078 Uiso 1 1 calc R . .
C20 C -0.3512(3) 0.30472(16) -0.4434(3) 0.0284(9) Uani 1 1 d . . .
C21 C -0.4138(5) 0.2483(2) -0.1669(5) 0.093(3) Uani 1 1 d D . .
C25 C -0.1713(4) 0.10771(19) -0.0065(4) 0.0400(11) Uani 1 1 d . . .
H25 H -0.2042 0.1156 -0.0696 0.048 Uiso 1 1 calc R . .
C26 C -0.2238(4) 0.09493(19) 0.0435(4) 0.0395(11) Uani 1 1 d . . .
H26 H -0.2906 0.0931 0.0143 0.047 Uiso 1 1 calc R . .
C27 C -0.1740(4) 0.0850(2) 0.1382(4) 0.0458(13) Uani 1 1 d . . .
C28 C -0.0765(5) 0.0885(3) 0.1782(4) 0.0571(16) Uani 1 1 d . . .
H28 H -0.0418 0.0828 0.2420 0.069 Uiso 1 1 calc R . .
C29 C -0.0295(4) 0.1004(2) 0.1234(3) 0.0423(11) Uani 1 1 d . . .
H29 H 0.0373 0.1025 0.1515 0.051 Uiso 1 1 calc R . .
C30 C -0.1744(4) 0.0204(2) 0.2682(4) 0.0506(14) Uani 1 1 d . . .
C31 C -0.1676(5) -0.0206(3) 0.2242(4) 0.0615(17) Uani 1 1 d . . .
H31 H -0.1964 -0.0223 0.1591 0.074 Uiso 1 1 calc R . .
C32 C -0.1187(4) -0.0590(2) 0.2753(4) 0.0485(13) Uani 1 1 d . . .
H32 H -0.1152 -0.0866 0.2438 0.058 Uiso 1 1 calc R . .
C33 C -0.0825(4) -0.01857(18) 0.4121(4) 0.0484(13) Uani 1 1 d . . .
H33 H -0.0528 -0.0179 0.4773 0.058 Uiso 1 1 calc R . .
C34 C -0.1314(5) 0.0217(2) 0.3652(5) 0.0617(17) Uani 1 1 d . . .
H34 H -0.1353 0.0489 0.3977 0.074 Uiso 1 1 calc R . .
C35 C 0.3958(3) 0.19829(17) 0.0165(3) 0.0357(10) Uani 1 1 d . . .
H35 H 0.3509 0.2228 0.0030 0.043 Uiso 1 1 calc R . .
C36 C 0.4920(4) 0.20996(19) 0.0595(4) 0.0383(11) Uani 1 1 d . . .
H36 H 0.5113 0.2416 0.0742 0.046 Uiso 1 1 calc R . .
C37 C 0.5594(4) 0.17367(18) 0.0805(3) 0.0340(10) Uani 1 1 d . . .
C38 C 0.5269(4) 0.12704(17) 0.0558(3) 0.0360(10) Uani 1 1 d . . .
H38 H 0.5701 0.1018 0.0680 0.043 Uiso 1 1 calc R . .
C39 C 0.4277(4) 0.11907(17) 0.0123(4) 0.0356(10) Uani 1 1 d . . .
H39 H 0.4056 0.0879 -0.0040 0.043 Uiso 1 1 calc R . .
C40 C 0.6904(3) 0.23220(18) 0.2093(3) 0.0367(11) Uani 1 1 d . . .
C41 C 0.7439(4) 0.2710(2) 0.2145(4) 0.0484(13) Uani 1 1 d . . .
H41 H 0.7779 0.2735 0.1776 0.058 Uiso 1 1 calc R . .
C42 C 0.7478(4) 0.3076(2) 0.2760(4) 0.0432(12) Uani 1 1 d . . .
H42 H 0.7834 0.3349 0.2781 0.052 Uiso 1 1 calc R . .
C43 C 0.6504(4) 0.26552(19) 0.3270(4) 0.0428(12) Uani 1 1 d . . .
H43 H 0.6175 0.2634 0.3650 0.051 Uiso 1 1 calc R . .
C44 C 0.6436(4) 0.2278(2) 0.2678(4) 0.0464(13) Uani 1 1 d . . .
H44 H 0.6088 0.2004 0.2671 0.056 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'
S S 0.1246 0.1234 '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
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21 C23' H23D 109.5 . . ?
C21 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21 C24' H24D 109.5 . . ?
C21 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C21 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O8 Ni1 O1 91.21(16) 4 . ?
O8 Ni1 O5 90.90(16) 4 . ?
O1 Ni1 O5 173.90(14) . . ?
O8 Ni1 O9 94.09(13) 4 . ?
O1 Ni1 O9 95.25(13) . . ?
O5 Ni1 O9 90.31(13) . . ?
O8 Ni1 N2 176.05(16) 4 2_554 ?
O1 Ni1 N2 87.58(16) . 2_554 ?
O5 Ni1 N2 89.94(15) . 2_554 ?
O9 Ni1 N2 89.77(14) . 2_554 ?
O8 Ni1 N1 87.90(15) 4 . ?
O1 Ni1 N1 86.99(14) . . ?
O5 Ni1 N1 87.37(14) . . ?
O9 Ni1 N1 176.96(15) . . ?
N2 Ni1 N1 88.28(16) 2_554 . ?
O2 Ni2 O7 92.48(16) . 4 ?
O2 Ni2 O4 88.76(15) . 2_554 ?
O7 Ni2 O4 172.25(13) 4 2_554 ?
O2 Ni2 N3 88.46(14) . . ?
O7 Ni2 N3 85.85(14) 4 . ?
O4 Ni2 N3 86.54(14) 2_554 . ?
O2 Ni2 N4 176.82(16) . 4_454 ?
O7 Ni2 N4 88.98(14) 4 4_454 ?
O4 Ni2 N4 89.41(16) 2_554 4_454 ?
N3 Ni2 N4 88.83(15) . 4_454 ?
O2 Ni2 O9 93.65(13) . . ?
O7 Ni2 O9 96.94(13) 4 . ?
O4 Ni2 O9 90.62(13) 2_554 . ?
N3 Ni2 O9 176.42(13) . . ?
N4 Ni2 O9 88.98(14) 4_454 . ?
C37 S1 C40 99.8(2) . . ?
C27 S2 C30 99.6(2) . . ?
C1 O1 Ni1 132.6(3) . . ?
C1 O2 Ni2 136.8(3) . . ?
C8 O4 Ni2 130.6(3) . 2 ?
C13 O5 Ni1 131.6(3) . . ?
C20 O7 Ni2 131.0(3) . 4_454 ?
C20 O8 Ni1 138.2(3) . 4_454 ?
Ni1 O9 Ni2 112.50(14) . . ?
Ni1 O9 H9A 109.1 . . ?
Ni2 O9 H9A 109.2 . . ?
Ni1 O9 H9B 109.0 . . ?
Ni2 O9 H9B 109.1 . . ?
H9A O9 H9B 107.9 . . ?
C29 N1 C25 118.2(4) . . ?
C29 N1 Ni1 121.5(3) . . ?
C25 N1 Ni1 120.0(3) . . ?
C32 N2 C33 117.4(5) . . ?
C32 N2 Ni1 122.9(4) . 2 ?
C33 N2 Ni1 119.7(3) . 2 ?
C35 N3 C39 118.3(4) . . ?
C35 N3 Ni2 120.1(3) . . ?
C39 N3 Ni2 121.7(3) . . ?
C43 N4 C42 117.2(4) . . ?
C43 N4 Ni2 121.4(3) . 4 ?
C42 N4 Ni2 121.3(3) . 4 ?
O2 C1 O1 126.5(4) . . ?
O2 C1 C2 117.2(4) . . ?
O1 C1 C2 116.2(4) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 122.8(4) . . ?
C7 C2 C1 118.0(5) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 C8 119.9(5) . . ?
C3 C4 C8 122.8(4) . . ?
C6 C5 C4 124.2(6) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C5 C6 C7 117.1(6) . . ?
C5 C6 C9 122.2(6) . . ?
C7 C6 C9 120.3(6) . . ?
C2 C7 C6 121.5(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
O4 C8 O3 125.8(4) . . ?
O4 C8 C4 115.8(4) . . ?
O3 C8 C4 118.4(4) . . ?
C11' C9 C10 132.5(19) . . ?
C11' C9 C6 113.7(17) . . ?
C10 C9 C6 113.8(11) . . ?
C11' C9 C10' 111.5(10) . . ?
C10 C9 C10' 49.0(11) . . ?
C6 C9 C10' 113.0(13) . . ?
C11' C9 C12 52.6(12) . . ?
C10 C9 C12 107.6(9) . . ?
C6 C9 C12 110.1(13) . . ?
C10' C9 C12 136.5(16) . . ?
C11' C9 C12' 111.9(10) . . ?
C10 C9 C12' 62.6(11) . . ?
C6 C9 C12' 94.1(15) . . ?
C10' C9 C12' 111.6(10) . . ?
C12 C9 C12' 59.6(11) . . ?
C11' C9 C11 56.4(11) . . ?
C10 C9 C11 107.5(9) . . ?
C6 C9 C11 110.4(15) . . ?
C10' C9 C11 61.9(11) . . ?
C12 C9 C11 107.2(9) . . ?
C12' C9 C11 155.4(19) . . ?
O6 C13 O5 125.9(4) . . ?
O6 C13 C14 119.3(4) . . ?
O5 C13 C14 114.8(4) . . ?
C19 C14 C15 118.8(5) . . ?
C19 C14 C13 119.5(4) . . ?
C15 C14 C13 121.7(4) . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 C20 122.1(4) . . ?
C17 C16 C20 117.4(4) . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 C21 122.7(5) . . ?
C19 C18 C21 116.7(5) . . ?
C14 C19 C18 120.7(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O7 C20 O8 125.5(4) . . ?
O7 C20 C16 117.6(4) . . ?
O8 C20 C16 116.9(4) . . ?
C24' C21 C23' 108.7(8) . . ?
C24' C21 C24 56.8(3) . . ?
C23' C21 C24 56.5(3) . . ?
C24' C21 C22' 107.5(8) . . ?
C23' C21 C22' 106.9(7) . . ?
C24 C21 C22' 139.8(9) . . ?
C24' C21 C22 56.3(3) . . ?
C23' C21 C22 139.2(9) . . ?
C24 C21 C22 110.6(5) . . ?
C22' C21 C22 55.4(3) . . ?
C24' C21 C23 139.8(10) . . ?
C23' C21 C23 55.9(3) . . ?
C24 C21 C23 110.2(5) . . ?
C22' C21 C23 55.3(3) . . ?
C22 C21 C23 108.5(5) . . ?
C24' C21 C18 111.9(8) . . ?
C23' C21 C18 111.5(8) . . ?
C24 C21 C18 110.0(5) . . ?
C22' C21 C18 110.1(7) . . ?
C22 C21 C18 109.2(5) . . ?
C23 C21 C18 108.2(5) . . ?
N1 C25 C26 122.4(5) . . ?
N1 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 118.1(5) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 S2 121.4(4) . . ?
C26 C27 S2 119.5(4) . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N1 C29 C28 122.8(5) . . ?
N1 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C31 C30 C34 118.6(5) . . ?
C31 C30 S2 123.1(5) . . ?
C34 C30 S2 118.3(5) . . ?
C30 C31 C32 120.2(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N2 C32 C31 122.8(6) . . ?
N2 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N2 C33 C34 123.2(5) . . ?
N2 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C30 117.8(6) . . ?
C33 C34 H34 121.1 . . ?
C30 C34 H34 121.1 . . ?
N3 C35 C36 123.6(4) . . ?
N3 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C37 118.7(5) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C36 C37 C38 118.4(5) . . ?
C36 C37 S1 122.3(4) . . ?
C38 C37 S1 119.1(4) . . ?
C37 C38 C39 118.3(5) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
N3 C39 C38 122.7(4) . . ?
N3 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 C44 120.2(5) . . ?
C41 C40 S1 119.5(4) . . ?
C44 C40 S1 120.3(4) . . ?
C40 C41 C42 119.0(5) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N4 C42 C41 122.5(5) . . ?
N4 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
N4 C43 C44 123.3(5) . . ?
N4 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C43 C44 C40 117.7(5) . . ?
C43 C44 H44 121.1 . . ?
C40 C44 H44 121.1 . . ?
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
C10 C9 1.521(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C9 1.530(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C9 1.520(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10' C9 1.522(10) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C9 1.517(10) . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' C9 1.519(10) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C22 C21 1.555(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C21 1.563(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C21 1.527(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22' C21 1.547(9) . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' C21 1.527(9) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' C21 1.519(9) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
Ni1 O8 2.029(3) 4 ?
Ni1 O1 2.035(3) . ?
Ni1 O5 2.078(3) . ?
Ni1 O9 2.103(3) . ?
Ni1 N2 2.109(4) 2_554 ?
Ni1 N1 2.110(4) . ?
Ni2 O2 2.030(3) . ?
Ni2 O7 2.043(3) 4 ?
Ni2 O4 2.066(3) 2_554 ?
Ni2 N3 2.087(4) . ?
Ni2 N4 2.091(4) 4_454 ?
Ni2 O9 2.102(3) . ?
S1 C37 1.766(5) . ?
S1 C40 1.784(5) . ?
S2 C27 1.785(5) . ?
S2 C30 1.787(5) . ?
O1 C1 1.256(6) . ?
O2 C1 1.250(6) . ?
O3 C8 1.264(6) . ?
O4 C8 1.243(6) . ?
O4 Ni2 2.066(3) 2 ?
O5 C13 1.254(6) . ?
O6 C13 1.249(6) . ?
O7 C20 1.251(5) . ?
O7 Ni2 2.043(3) 4_454 ?
O8 C20 1.254(6) . ?
O8 Ni1 2.029(3) 4_454 ?
O9 H9A 0.9700 . ?
O9 H9B 0.9700 . ?
N1 C29 1.321(6) . ?
N1 C25 1.336(7) . ?
N2 C32 1.324(7) . ?
N2 C33 1.345(7) . ?
N2 Ni1 2.109(4) 2 ?
N3 C35 1.321(6) . ?
N3 C39 1.328(6) . ?
N4 C43 1.340(7) . ?
N4 C42 1.346(7) . ?
N4 Ni2 2.091(4) 4 ?
C1 C2 1.503(6) . ?
C2 C3 1.368(7) . ?
C2 C7 1.396(8) . ?
C3 C4 1.400(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(8) . ?
C4 C8 1.511(7) . ?
C5 C6 1.335(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(9) . ?
C6 C9 1.532(11) . ?
C7 H7 0.9300 . ?
C13 C14 1.519(7) . ?
C14 C19 1.379(8) . ?
C14 C15 1.406(6) . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(7) . ?
C16 C20 1.517(6) . ?
C17 C18 1.341(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(9) . ?
C18 C21 1.608(9) . ?
C19 H19 0.9300 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(9) . ?
C28 C29 1.374(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.364(10) . ?
C30 C34 1.383(9) . ?
C31 C32 1.360(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.377(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.384(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(7) . ?
C38 C39 1.396(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.341(7) . ?
C40 C44 1.389(8) . ?
C41 C42 1.389(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.380(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O6 0.97 1.78 2.658(5) 148.1 .
O9 H9B O3 0.97 1.74 2.624(5) 149.1 2_554
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
O8 Ni1 O1 C1 -64.1(5) 4 . . . ?
O5 Ni1 O1 C1 -174.3(13) . . . . ?
O9 Ni1 O1 C1 30.1(5) . . . . ?
N2 Ni1 O1 C1 119.6(5) 2_554 . . . ?
N1 Ni1 O1 C1 -152.0(5) . . . . ?
O7 Ni2 O2 C1 70.9(5) 4 . . . ?
O4 Ni2 O2 C1 -116.7(5) 2_554 . . . ?
N3 Ni2 O2 C1 156.7(5) . . . . ?
N4 Ni2 O2 C1 -172(3) 4_454 . . . ?
O9 Ni2 O2 C1 -26.2(5) . . . . ?
O8 Ni1 O5 C13 88.4(5) 4 . . . ?
O1 Ni1 O5 C13 -161.4(13) . . . . ?
O9 Ni1 O5 C13 -5.7(5) . . . . ?
N2 Ni1 O5 C13 -95.5(5) 2_554 . . . ?
N1 Ni1 O5 C13 176.2(5) . . . . ?
O8 Ni1 O9 Ni2 43.06(18) 4 . . . ?
O1 Ni1 O9 Ni2 -48.54(17) . . . . ?
O5 Ni1 O9 Ni2 133.98(17) . . . . ?
N2 Ni1 O9 Ni2 -136.09(17) 2_554 . . . ?
N1 Ni1 O9 Ni2 174(26) . . . . ?
O2 Ni2 O9 Ni1 46.43(18) . . . . ?
O7 Ni2 O9 Ni1 -46.52(17) 4 . . . ?
O4 Ni2 O9 Ni1 135.23(16) 2_554 . . . ?
N3 Ni2 O9 Ni1 173(2) . . . . ?
N4 Ni2 O9 Ni1 -135.37(17) 4_454 . . . ?
O8 Ni1 N1 C29 -59.4(4) 4 . . . ?
O1 Ni1 N1 C29 31.9(4) . . . . ?
O5 Ni1 N1 C29 -150.4(4) . . . . ?
O9 Ni1 N1 C29 170(3) . . . . ?
N2 Ni1 N1 C29 119.6(4) 2_554 . . . ?
O8 Ni1 N1 C25 126.7(4) 4 . . . ?
O1 Ni1 N1 C25 -141.9(4) . . . . ?
O5 Ni1 N1 C25 35.7(4) . . . . ?
O9 Ni1 N1 C25 -4(3) . . . . ?
N2 Ni1 N1 C25 -54.3(4) 2_554 . . . ?
O2 Ni2 N3 C35 -131.3(4) . . . . ?
O7 Ni2 N3 C35 -38.7(4) 4 . . . ?
O4 Ni2 N3 C35 139.8(4) 2_554 . . . ?
N4 Ni2 N3 C35 50.3(4) 4_454 . . . ?
O9 Ni2 N3 C35 102(2) . . . . ?
O2 Ni2 N3 C39 48.2(4) . . . . ?
O7 Ni2 N3 C39 140.8(4) 4 . . . ?
O4 Ni2 N3 C39 -40.6(4) 2_554 . . . ?
N4 Ni2 N3 C39 -130.1(4) 4_454 . . . ?
O9 Ni2 N3 C39 -78(2) . . . . ?
Ni2 O2 C1 O1 4.4(9) . . . . ?
Ni2 O2 C1 C2 -175.7(4) . . . . ?
Ni1 O1 C1 O2 -6.8(8) . . . . ?
Ni1 O1 C1 C2 173.4(3) . . . . ?
O2 C1 C2 C3 -176.9(5) . . . . ?
O1 C1 C2 C3 2.9(7) . . . . ?
O2 C1 C2 C7 4.1(8) . . . . ?
O1 C1 C2 C7 -176.0(6) . . . . ?
C7 C2 C3 C4 -1.9(9) . . . . ?
C1 C2 C3 C4 179.2(5) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C2 C3 C4 C8 -179.0(5) . . . . ?
C3 C4 C5 C6 0.4(14) . . . . ?
C8 C4 C5 C6 179.6(10) . . . . ?
C4 C5 C6 C7 0.8(18) . . . . ?
C4 C5 C6 C9 173.3(10) . . . . ?
C3 C2 C7 C6 3.1(13) . . . . ?
C1 C2 C7 C6 -177.9(9) . . . . ?
C5 C6 C7 C2 -2.5(17) . . . . ?
C9 C6 C7 C2 -175.2(10) . . . . ?
Ni2 O4 C8 O3 -3.6(8) 2 . . . ?
Ni2 O4 C8 C4 176.5(3) 2 . . . ?
C5 C4 C8 O4 -2.2(9) . . . . ?
C3 C4 C8 O4 177.0(5) . . . . ?
C5 C4 C8 O3 177.8(7) . . . . ?
C3 C4 C8 O3 -3.0(8) . . . . ?
C5 C6 C9 C11' -15.7(18) . . . . ?
C7 C6 C9 C11' 156.6(15) . . . . ?
C5 C6 C9 C10 162.1(13) . . . . ?
C7 C6 C9 C10 -25.6(16) . . . . ?
C5 C6 C9 C10' -144.2(15) . . . . ?
C7 C6 C9 C10' 28.2(17) . . . . ?
C5 C6 C9 C12 41.2(17) . . . . ?
C7 C6 C9 C12 -146.5(12) . . . . ?
C5 C6 C9 C12' 100.3(15) . . . . ?
C7 C6 C9 C12' -87.4(15) . . . . ?
C5 C6 C9 C11 -76.9(16) . . . . ?
C7 C6 C9 C11 95.4(13) . . . . ?
Ni1 O5 C13 O6 5.2(8) . . . . ?
Ni1 O5 C13 C14 -176.3(3) . . . . ?
O6 C13 C14 C19 -176.7(6) . . . . ?
O5 C13 C14 C19 4.7(8) . . . . ?
O6 C13 C14 C15 1.4(8) . . . . ?
O5 C13 C14 C15 -177.2(5) . . . . ?
C19 C14 C15 C16 -2.4(9) . . . . ?
C13 C14 C15 C16 179.5(5) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C14 C15 C16 C20 179.0(5) . . . . ?
C15 C16 C17 C18 0.2(11) . . . . ?
C20 C16 C17 C18 -177.9(7) . . . . ?
C16 C17 C18 C19 0.1(13) . . . . ?
C16 C17 C18 C21 175.6(6) . . . . ?
C15 C14 C19 C18 2.7(11) . . . . ?
C13 C14 C19 C18 -179.2(7) . . . . ?
C17 C18 C19 C14 -1.6(13) . . . . ?
C21 C18 C19 C14 -177.4(6) . . . . ?
Ni2 O7 C20 O8 18.1(7) 4_454 . . . ?
Ni2 O7 C20 C16 -159.9(3) 4_454 . . . ?
Ni1 O8 C20 O7 -15.1(8) 4_454 . . . ?
Ni1 O8 C20 C16 162.9(4) 4_454 . . . ?
C15 C16 C20 O7 -5.0(7) . . . . ?
C17 C16 C20 O7 173.1(5) . . . . ?
C15 C16 C20 O8 176.8(5) . . . . ?
C17 C16 C20 O8 -5.1(8) . . . . ?
C17 C18 C21 C24' -55.5(9) . . . . ?
C19 C18 C21 C24' 120.1(8) . . . . ?
C17 C18 C21 C23' 66.4(9) . . . . ?
C19 C18 C21 C23' -117.9(8) . . . . ?
C17 C18 C21 C24 5.6(10) . . . . ?
C19 C18 C21 C24 -178.7(7) . . . . ?
C17 C18 C21 C22' -175.1(8) . . . . ?
C19 C18 C21 C22' 0.6(9) . . . . ?
C17 C18 C21 C22 -116.0(8) . . . . ?
C19 C18 C21 C22 59.7(8) . . . . ?
C17 C18 C21 C23 126.1(8) . . . . ?
C19 C18 C21 C23 -58.2(8) . . . . ?
C29 N1 C25 C26 -3.7(8) . . . . ?
Ni1 N1 C25 C26 170.4(4) . . . . ?
N1 C25 C26 C27 2.3(8) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
C25 C26 C27 S2 176.2(4) . . . . ?
C30 S2 C27 C28 -50.9(6) . . . . ?
C30 S2 C27 C26 133.5(5) . . . . ?
C26 C27 C28 C29 -1.8(9) . . . . ?
S2 C27 C28 C29 -177.4(5) . . . . ?
C25 N1 C29 C28 2.3(8) . . . . ?
Ni1 N1 C29 C28 -171.7(5) . . . . ?
C27 C28 C29 N1 0.4(10) . . . . ?
C27 S2 C30 C31 -60.4(6) . . . . ?
C27 S2 C30 C34 121.3(5) . . . . ?
C34 C30 C31 C32 -0.4(10) . . . . ?
S2 C30 C31 C32 -178.7(5) . . . . ?
C33 N2 C32 C31 0.5(9) . . . . ?
Ni1 N2 C32 C31 179.9(5) 2 . . . ?
C30 C31 C32 N2 -0.3(10) . . . . ?
C32 N2 C33 C34 -0.1(9) . . . . ?
Ni1 N2 C33 C34 -179.4(5) 2 . . . ?
N2 C33 C34 C30 -0.6(10) . . . . ?
C31 C30 C34 C33 0.9(9) . . . . ?
S2 C30 C34 C33 179.2(5) . . . . ?
C39 N3 C35 C36 -0.1(7) . . . . ?
Ni2 N3 C35 C36 179.4(4) . . . . ?
N3 C35 C36 C37 -0.5(8) . . . . ?
C35 C36 C37 C38 1.0(7) . . . . ?
C35 C36 C37 S1 176.9(4) . . . . ?
C40 S1 C37 C36 38.5(5) . . . . ?
C40 S1 C37 C38 -145.6(4) . . . . ?
C36 C37 C38 C39 -1.0(7) . . . . ?
S1 C37 C38 C39 -177.0(4) . . . . ?
C35 N3 C39 C38 0.2(7) . . . . ?
Ni2 N3 C39 C38 -179.4(4) . . . . ?
C37 C38 C39 N3 0.4(8) . . . . ?
C37 S1 C40 C41 -135.2(5) . . . . ?
C37 S1 C40 C44 47.7(5) . . . . ?
C44 C40 C41 C42 -3.0(9) . . . . ?
S1 C40 C41 C42 179.9(5) . . . . ?
C43 N4 C42 C41 -0.8(8) . . . . ?
Ni2 N4 C42 C41 176.6(5) 4 . . . ?
C40 C41 C42 N4 1.9(9) . . . . ?
C42 N4 C43 C44 1.0(8) . . . . ?
Ni2 N4 C43 C44 -176.4(4) 4 . . . ?
N4 C43 C44 C40 -2.1(9) . . . . ?
C41 C40 C44 C43 3.1(8) . . . . ?
S1 C40 C44 C43 -179.8(4) . . . . ?
