#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508594.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_4508594
loop_
_publ_author_name
'Goswami, Arijit'
'Bala, Sukhen'
'Pachfule, Pradip'
'Mondal, Raju'
_publ_section_title
;
 Comprehensive Study on Mutual Interplay of Multiple V-Shaped Ligands on
 the Helical Nature of a Series of Coordination Polymers and Their
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5487
_journal_paper_doi               10.1021/cg401469f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C31 H37 F6 N5 Ni O8'
_chemical_formula_weight         780.37
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.4420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6393(3)
_cell_length_b                   12.9385(3)
_cell_length_c                   20.2697(5)
_cell_measurement_reflns_used    3796
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.36
_cell_volume                     3573.79(14)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48705
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.819111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0662 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0722
_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)+(0.1156P)²+1.2427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                5303
_reflns_number_total             9066
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg401469f_si_001.cif
_cod_data_source_block           11ag060_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 1.01853(4) 0.80317(4) 0.55165(2) 0.02550(17) Uani 1 1 d . . .
N1 N 0.9728(2) 0.6931(2) 0.61405(16) 0.0293(7) Uani 1 1 d . . .
O1 O 0.9258(2) 0.7348(2) 0.47179(13) 0.0326(6) Uani 1 1 d . . .
O2 O 0.88340(19) 0.8689(2) 0.53037(13) 0.0315(6) Uani 1 1 d . . .
F5 F 0.39446(19) 0.7876(3) 0.24118(15) 0.0594(8) Uani 1 1 d . . .
F4 F 0.4846(2) 0.6829(2) 0.29858(15) 0.0537(8) Uani 1 1 d . . .
F6 F 0.5475(2) 0.7771(3) 0.22352(14) 0.0587(8) Uani 1 1 d . . .
C12 C 0.8662(3) 0.8065(3) 0.48342(19) 0.0299(8) Uani 1 1 d . . .
N2 N 0.9989(3) 0.5935(3) 0.60638(18) 0.0421(9) Uani 1 1 d . . .
H2A H 1.0411 0.5728 0.5790 0.051 Uiso 1 1 calc R . .
F1 F 0.59884(19) 0.9727(2) 0.25829(15) 0.0590(8) Uani 1 1 d . . .
F2 F 0.50897(19) 1.0450(2) 0.32894(14) 0.0501(7) Uani 1 1 d . . .
F3 F 0.44328(19) 0.9808(2) 0.24046(14) 0.0542(7) Uani 1 1 d . . .
C1 C 0.9062(3) 0.6918(3) 0.66087(19) 0.0301(9) Uani 1 1 d . . .
C13 C 0.7742(3) 0.8188(3) 0.4415(2) 0.0304(9) Uani 1 1 d . . .
C22 C 0.4161(3) 0.8596(3) 0.3687(2) 0.0338(9) Uani 1 1 d . . .
C2 C 0.8913(3) 0.5911(3) 0.68319(19) 0.0324(9) Uani 1 1 d . . .
C18 C 0.7538(3) 0.7555(3) 0.3877(2) 0.0348(9) Uani 1 1 d . . .
H18A H 0.7980 0.7038 0.3775 0.042 Uiso 1 1 calc R . .
C17 C 0.6692(3) 0.7676(3) 0.3491(2) 0.0350(9) Uani 1 1 d . . .
H17A H 0.6575 0.7248 0.3128 0.042 Uiso 1 1 calc R . .
C16 C 0.6008(3) 0.8433(3) 0.3637(2) 0.0327(9) Uani 1 1 d . . .
C7 C 0.8276(3) 0.5538(3) 0.7368(2) 0.0358(9) Uani 1 1 d . . .
H7A H 0.7846 0.4999 0.7189 0.043 Uiso 1 1 calc R . .
H7B H 0.7865 0.6105 0.7504 0.043 Uiso 1 1 calc R . .
C19 C 0.5037(3) 0.8610(3) 0.3234(2) 0.0348(9) Uani 1 1 d . . .
C20 C 0.5126(3) 0.9662(4) 0.2874(2) 0.0425(11) Uani 1 1 d . . .
C27 C 0.3345(3) 0.9215(3) 0.3597(2) 0.0395(10) Uani 1 1 d . . .
H27A H 0.3335 0.9715 0.3267 0.047 Uiso 1 1 calc R . .
C8 C 0.8597(4) 0.7904(4) 0.6821(2) 0.0527(14) Uani 1 1 d . . .
H8A H 0.9096 0.8365 0.6995 0.079 Uiso 1 1 calc R . .
H8B H 0.8139 0.7759 0.7155 0.079 Uiso 1 1 calc R . .
H8C H 0.8259 0.8221 0.6448 0.079 Uiso 1 1 calc R . .
C21 C 0.4831(3) 0.7770(4) 0.2711(2) 0.0465(12) Uani 1 1 d . . .
C14 C 0.7076(3) 0.8955(3) 0.4558(2) 0.0398(10) Uani 1 1 d . . .
H14A H 0.7208 0.9402 0.4910 0.048 Uiso 1 1 calc R . .
C15 C 0.6216(3) 0.9058(3) 0.4181(2) 0.0402(10) Uani 1 1 d . . .
H15A H 0.5764 0.9559 0.4293 0.048 Uiso 1 1 calc R . .
C3 C 0.9510(4) 0.5305(3) 0.6465(2) 0.0423(11) Uani 1 1 d . . .
C23 C 0.4154(3) 0.7867(4) 0.4197(3) 0.0486(12) Uani 1 1 d . . .
H23A H 0.4699 0.7445 0.4274 0.058 Uiso 1 1 calc R . .
C9 C 0.9628(6) 0.4165(4) 0.6468(3) 0.081(2) Uani 1 1 d . . .
H9A H 1.0310 0.3995 0.6435 0.122 Uiso 1 1 calc R . .
H9B H 0.9259 0.3874 0.6099 0.122 Uiso 1 1 calc R . .
H9C H 0.9393 0.3888 0.6871 0.122 Uiso 1 1 calc R . .
C26 C 0.2536(3) 0.9112(3) 0.3987(2) 0.0357(9) Uani 1 1 d . . .
H26A H 0.1996 0.9544 0.3918 0.043 Uiso 1 1 calc R . .
C25 C 0.2528(3) 0.8365(3) 0.4482(2) 0.0315(9) Uani 1 1 d . . .
C24 C 0.3352(3) 0.7759(4) 0.4590(3) 0.0508(13) Uani 1 1 d . . .
H24A H 0.3370 0.7275 0.4929 0.061 Uiso 1 1 calc R . .
C28 C 0.1651(3) 0.8232(3) 0.4882(2) 0.0302(9) Uani 1 1 d . . .
O4A O 0.09285(19) 0.8844(2) 0.47929(13) 0.0315(6) Uani 1 1 d . . .
O3A O 0.1605(2) 0.7511(2) 0.52961(14) 0.0351(7) Uani 1 1 d . . .
C5 C 0.8838(3) 0.5122(3) 0.79653(19) 0.0287(8) Uani 1 1 d . . .
C4 C 0.8753(3) 0.4160(3) 0.82708(19) 0.0312(9) Uani 1 1 d . . .
C6 C 0.9561(3) 0.5646(3) 0.83292(18) 0.0281(8) Uani 1 1 d . . .
N3 N 0.9385(2) 0.4095(2) 0.87982(15) 0.0271(7) Uani 1 1 d . . .
C10 C 0.8093(4) 0.3270(4) 0.8090(2) 0.0455(12) Uani 1 1 d . . .
H10A H 0.8379 0.2641 0.8259 0.068 Uiso 1 1 calc R . .
H10B H 0.8012 0.3225 0.7618 0.068 Uiso 1 1 calc R . .
H10C H 0.7465 0.3373 0.8276 0.068 Uiso 1 1 calc R . .
N4 N 0.9866(2) 0.5010(2) 0.88238(16) 0.0275(7) Uani 1 1 d . . .
H4A H 1.0312 0.5166 0.9119 0.033 Uiso 1 1 calc R . .
C11 C 0.9999(3) 0.6686(3) 0.8253(2) 0.0383(10) Uani 1 1 d . . .
H11A H 1.0315 0.6896 0.8663 0.058 Uiso 1 1 calc R . .
H11B H 0.9492 0.7173 0.8129 0.058 Uiso 1 1 calc R . .
H11C H 1.0472 0.6664 0.7916 0.058 Uiso 1 1 calc R . .
O1W O 1.1241(4) 1.0165(3) 0.0246(3) 0.0896(14) Uani 1 1 d . . .
O2W O 1.2651(6) 0.9144(7) 0.0954(4) 0.183(3) Uiso 1 1 d . . .
O3W O 1.1944(15) 1.0095(14) 0.2079(11) 0.395(10) Uiso 1 1 d . . .
N1S N 1.6155(10) 0.9419(10) 0.0705(6) 0.179(4) Uiso 1 1 d . . .
C2S C 1.6839(10) 1.0213(11) 0.0874(7) 0.194(6) Uiso 1 1 d . . .
H2SA H 1.6502 1.0784 0.1065 0.290 Uiso 1 1 calc R . .
H2SB H 1.7152 1.0440 0.0484 0.290 Uiso 1 1 calc R . .
H2SC H 1.7325 0.9951 0.1187 0.290 Uiso 1 1 calc R . .
C1S C 1.6583(12) 0.8571(13) 0.0422(8) 0.228(7) Uiso 1 1 d . . .
H1SA H 1.6094 0.8049 0.0335 0.341 Uiso 1 1 calc R . .
H1SB H 1.7088 0.8302 0.0718 0.341 Uiso 1 1 calc R . .
H1SC H 1.6864 0.8772 0.0015 0.341 Uiso 1 1 calc R . .
C3S' C 1.393(4) 1.022(4) 0.055(3) 0.167(19) Uiso 0.25 1 d P A 1
O1S' O 1.301(3) 1.045(3) 0.012(2) 0.206(15) Uiso 0.25 1 d P . 1
O1S O 1.4540(8) 0.8939(9) 0.0659(5) 0.164(4) Uiso 0.75 1 d P B 2
C3S C 1.5179(12) 0.9603(13) 0.0792(8) 0.145(5) Uiso 0.75 1 d P B 2
H3SA H 1.4989 1.0242 0.0954 0.174 Uiso 1 1 calc R B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
N1 Ni1 N3 97.91(13) . 2_756
N1 Ni1 O2 97.18(12) . .
N3 Ni1 O2 95.35(11) 2_756 .
N1 Ni1 O4A 163.89(12) . 1_655
N3 Ni1 O4A 90.29(12) 2_756 1_655
O2 Ni1 O4A 95.83(11) . 1_655
N1 Ni1 O3A 102.55(12) . 1_655
N3 Ni1 O3A 96.92(12) 2_756 1_655
O2 Ni1 O3A 155.03(11) . 1_655
O4A Ni1 O3A 62.50(10) 1_655 1_655
N1 Ni1 O1 89.66(12) . .
N3 Ni1 O1 156.92(11) 2_756 .
O2 Ni1 O1 61.95(10) . .
O4A Ni1 O1 88.09(11) 1_655 .
O3A Ni1 O1 102.69(11) 1_655 .
N1 Ni1 C28 133.42(13) . 1_655
N3 Ni1 C28 94.03(13) 2_756 1_655
O2 Ni1 C28 126.34(12) . 1_655
O4A Ni1 C28 31.42(11) 1_655 1_655
O3A Ni1 C28 31.09(11) 1_655 1_655
O1 Ni1 C28 96.50(12) . 1_655
N1 Ni1 C12 95.11(13) . .
N3 Ni1 C12 126.15(13) 2_756 .
O2 Ni1 C12 31.04(11) . .
O4A Ni1 C12 91.14(12) 1_655 .
O3A Ni1 C12 130.48(12) 1_655 .
O1 Ni1 C12 30.95(11) . .
C28 Ni1 C12 113.30(13) 1_655 .
C1 N1 N2 105.0(3) . .
C1 N1 Ni1 133.4(3) . .
N2 N1 Ni1 120.8(2) . .
C12 O1 Ni1 85.5(2) . .
C12 O2 Ni1 91.7(2) . .
O2 C12 O1 120.7(4) . .
O2 C12 C13 119.1(3) . .
O1 C12 C13 120.3(4) . .
O2 C12 Ni1 57.2(2) . .
O1 C12 Ni1 63.5(2) . .
C13 C12 Ni1 174.9(3) . .
C3 N2 N1 112.0(3) . .
C3 N2 H2A 124.0 . .
N1 N2 H2A 124.0 . .
N1 C1 C2 110.7(3) . .
N1 C1 C8 120.1(4) . .
C2 C1 C8 129.3(4) . .
C18 C13 C14 118.5(4) . .
C18 C13 C12 121.5(4) . .
C14 C13 C12 120.0(4) . .
C27 C22 C23 117.3(4) . .
C27 C22 C19 123.9(4) . .
C23 C22 C19 118.6(4) . .
C3 C2 C1 105.1(4) . .
C3 C2 C7 125.7(4) . .
C1 C2 C7 129.2(4) . .
C17 C18 C13 121.2(4) . .
C17 C18 H18A 119.4 . .
C13 C18 H18A 119.4 . .
C18 C17 C16 120.8(4) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C15 C16 C17 117.6(4) . .
C15 C16 C19 118.4(4) . .
C17 C16 C19 124.0(4) . .
C2 C7 C5 114.0(3) . .
C2 C7 H7A 108.7 . .
C5 C7 H7A 108.7 . .
C2 C7 H7B 108.7 . .
C5 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C21 C19 C22 106.3(3) . .
C21 C19 C16 112.8(4) . .
C22 C19 C16 110.7(3) . .
C21 C19 C20 108.2(4) . .
C22 C19 C20 111.7(3) . .
C16 C19 C20 107.3(3) . .
F2 C20 F3 107.6(4) . .
F2 C20 F1 106.8(4) . .
F3 C20 F1 106.7(4) . .
F2 C20 C19 111.7(4) . .
F3 C20 C19 113.2(4) . .
F1 C20 C19 110.4(4) . .
C22 C27 C26 121.6(4) . .
C22 C27 H27A 119.2 . .
C26 C27 H27A 119.2 . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
F6 C21 F5 106.5(4) . .
F6 C21 F4 107.7(4) . .
F5 C21 F4 106.2(4) . .
F6 C21 C19 113.1(4) . .
F5 C21 C19 112.1(4) . .
F4 C21 C19 111.0(4) . .
C15 C14 C13 120.2(4) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C15 C16 121.7(4) . .
C14 C15 H15A 119.1 . .
C16 C15 H15A 119.1 . .
N2 C3 C2 107.2(4) . .
N2 C3 C9 123.4(4) . .
C2 C3 C9 129.3(4) . .
C24 C23 C22 121.4(4) . .
C24 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C25 C26 C27 120.4(4) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C24 C25 C26 118.6(4) . .
C24 C25 C28 121.2(4) . .
C26 C25 C28 120.3(4) . .
C25 C24 C23 120.6(4) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
O3A C28 O4A 119.7(4) . .
O3A C28 C25 121.0(3) . .
O4A C28 C25 119.3(3) . .
O3A C28 Ni1 60.2(2) . 1_455
O4A C28 Ni1 59.5(2) . 1_455
C25 C28 Ni1 178.6(3) . 1_455
C28 O4A Ni1 89.1(2) . 1_455
C28 O3A Ni1 88.7(2) . 1_455
C6 C5 C4 105.7(3) . .
C6 C5 C7 125.5(4) . .
C4 C5 C7 128.8(4) . .
N3 C4 C5 110.2(3) . .
N3 C4 C10 120.3(4) . .
C5 C4 C10 129.5(4) . .
N4 C6 C5 106.7(3) . .
N4 C6 C11 121.2(3) . .
C5 C6 C11 132.1(4) . .
C4 N3 N4 105.6(3) . .
C4 N3 Ni1 138.0(3) . 2_746
N4 N3 Ni1 116.3(2) . 2_746
C4 C10 H10A 109.5 . .
C4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 N4 N3 111.8(3) . .
C6 N4 H4A 124.1 . .
N3 N4 H4A 124.1 . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C3S N1S C1S 128.5(15) . .
C3S N1S C2S 118.3(14) . .
C1S N1S C2S 113.0(14) . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C1S O1S' 80.9(16) . 3_875
N1S C1S H1SA 109.5 . .
O1S' C1S H1SA 128.0 3_875 .
N1S C1S H1SB 109.5 . .
O1S' C1S H1SB 114.4 3_875 .
H1SA C1S H1SB 109.5 . .
N1S C1S H1SC 109.5 . .
O1S' C1S H1SC 29.5 3_875 .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C3S' O1S' C1S 103(3) . 3_875
O1S C3S N1S 121.8(16) . .
O1S C3S H3SA 119.1 . .
N1S C3S H3SA 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.021(3) .
Ni1 N3 2.024(3) 2_756
Ni1 O2 2.059(3) .
Ni1 O4A 2.100(3) 1_655
Ni1 O3A 2.115(3) 1_655
Ni1 O1 2.197(3) .
Ni1 C28 2.436(4) 1_655
Ni1 C12 2.447(4) .
N1 C1 1.342(5) .
N1 N2 1.347(4) .
O1 C12 1.262(5) .
O2 C12 1.262(5) .
F5 C21 1.337(5) .
F4 C21 1.340(6) .
F6 C21 1.331(5) .
C12 C13 1.493(6) .
N2 C3 1.341(5) .
N2 H2A 0.8600 .
F1 C20 1.341(5) .
F2 C20 1.325(6) .
F3 C20 1.326(5) .
C1 C2 1.397(5) .
C1 C8 1.496(6) .
C13 C18 1.382(6) .
C13 C14 1.386(6) .
C22 C27 1.377(6) .
C22 C23 1.400(6) .
C22 C19 1.538(5) .
C2 C3 1.372(6) .
C2 C7 1.499(6) .
C18 C17 1.376(6) .
C18 H18A 0.9300 .
C17 C16 1.392(6) .
C17 H17A 0.9300 .
C16 C15 1.386(6) .
C16 C19 1.544(6) .
C7 C5 1.506(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C19 C21 1.535(6) .
C19 C20 1.551(6) .
C27 C26 1.393(6) .
C27 H27A 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C14 C15 1.379(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C3 C9 1.484(6) .
C23 C24 1.387(6) .
C23 H23A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C26 C25 1.392(6) .
C26 H26A 0.9300 .
C25 C24 1.380(6) .
C25 C28 1.484(6) .
C24 H24A 0.9300 .
C28 O3A 1.258(5) .
C28 O4A 1.270(5) .
C28 Ni1 2.436(4) 1_455
O4A Ni1 2.100(3) 1_455
O3A Ni1 2.115(3) 1_455
C5 C6 1.383(5) .
C5 C4 1.397(5) .
C4 N3 1.347(5) .
C4 C10 1.497(6) .
C6 N4 1.349(5) .
C6 C11 1.484(5) .
N3 N4 1.353(4) .
N3 Ni1 2.024(3) 2_746
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
N4 H4A 0.8600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
N1S C3S 1.371(17) .
N1S C1S 1.379(16) .
N1S C2S 1.420(15) .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C1S O1S' 1.78(4) 3_875
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C3S' O1S' 1.51(6) .
O1S' C1S 1.78(4) 3_875
O1S C3S 1.245(16) .
C3S H3SA 0.9300 .
