#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343028.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_4343028
loop_
_publ_author_name
'Han, Yongzhen'
'Wu, Yizhen'
'Lai, Wenzhen'
'Cao, Rui'
_publ_section_title
;
 Electrocatalytic Water Oxidation by a Water-Soluble Nickel Porphyrin
 Complex at Neutral pH with Low Overpotential.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5604
_journal_page_last               5613
_journal_paper_doi               10.1021/acs.inorgchem.5b00924
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C48 H36 F12 N8 Ni O16 S4'
_chemical_formula_weight         1395.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.989(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.1801(16)
_cell_length_b                   6.4192(4)
_cell_length_c                   31.7478(17)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.96
_cell_volume                     5617.7(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            59633
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+17.1426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                5376
_reflns_number_total             5726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00924_si_002.cif
_cod_data_source_block           nitmpypotfs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343027--4343028.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4343028
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'
'-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
C1 C 1.08534(7) 0.8851(3) 0.07012(6) 0.0188(4) Uani 1 1 d . . .
C2 C 1.09937(8) 0.7454(4) 0.10591(7) 0.0241(5) Uani 1 1 d . . .
H2 H 1.1297 0.7432 0.1257 0.029 Uiso 1 1 calc R . .
C3 C 1.06149(8) 0.6184(4) 0.10598(7) 0.0234(4) Uani 1 1 d . . .
H3 H 1.0597 0.5109 0.1262 0.028 Uiso 1 1 calc R . .
C4 C 1.02405(7) 0.6762(3) 0.06964(6) 0.0186(4) Uani 1 1 d . . .
C5 C 0.97909(7) 0.5803(3) 0.05961(6) 0.0191(4) Uani 1 1 d . . .
C6 C 0.94338(7) 0.6378(3) 0.02464(7) 0.0198(4) Uani 1 1 d . . .
C7 C 0.89810(8) 0.5292(4) 0.01197(7) 0.0258(5) Uani 1 1 d . . .
H7 H 0.8883 0.4081 0.0251 0.031 Uiso 1 1 calc R . .
C8 C 0.87226(8) 0.6318(4) -0.02211(7) 0.0253(5) Uani 1 1 d . . .
H8 H 0.8407 0.5971 -0.0376 0.030 Uiso 1 1 calc R . .
C9 C 0.90140(7) 0.8034(3) -0.03058(7) 0.0195(4) Uani 1 1 d . . .
C10 C 0.88607(7) 0.9513(3) -0.06196(6) 0.0193(4) Uani 1 1 d . . .
C11 C 0.96814(7) 0.4164(3) 0.08947(6) 0.0197(4) Uani 1 1 d . . .
C12 C 0.99578(8) 0.2360(3) 0.09762(7) 0.0221(4) Uani 1 1 d . . .
H12 H 1.0207 0.2096 0.0822 0.026 Uiso 1 1 calc R . .
C13 C 0.98720(8) 0.0961(3) 0.12780(7) 0.0238(4) Uani 1 1 d . . .
H13 H 1.0063 -0.0267 0.1333 0.029 Uiso 1 1 calc R . .
C14 C 0.92376(8) 0.3012(4) 0.14167(7) 0.0251(5) Uani 1 1 d . . .
H14 H 0.8986 0.3219 0.1570 0.030 Uiso 1 1 calc R . .
C15 C 0.93084(8) 0.4456(4) 0.11164(7) 0.0235(4) Uani 1 1 d . . .
H15 H 0.9105 0.5645 0.1060 0.028 Uiso 1 1 calc R . .
C16 C 0.94409(10) -0.0200(4) 0.18273(8) 0.0341(6) Uani 1 1 d . . .
H16A H 0.9681 0.0040 0.2094 0.051 Uiso 1 1 calc R . .
H16B H 0.9477 -0.1619 0.1725 0.051 Uiso 1 1 calc R . .
H16C H 0.9114 -0.0020 0.1882 0.051 Uiso 1 1 calc R . .
C17 C 0.83648(7) 0.9351(4) -0.09006(7) 0.0204(4) Uani 1 1 d . . .
C18 C 0.82599(9) 0.7838(5) -0.12170(8) 0.0388(6) Uani 1 1 d . . .
H18 H 0.8494 0.6802 -0.1241 0.047 Uiso 1 1 calc R . .
C19 C 0.78155(10) 0.7843(5) -0.14963(9) 0.0470(8) Uani 1 1 d . . .
H19 H 0.7744 0.6809 -0.1714 0.056 Uiso 1 1 calc R . .
C20 C 0.75671(8) 1.0716(4) -0.11574(8) 0.0320(5) Uani 1 1 d . . .
H20 H 0.7323 1.1707 -0.1136 0.038 Uiso 1 1 calc R . .
C21 C 0.80064(8) 1.0779(4) -0.08690(8) 0.0291(5) Uani 1 1 d . . .
H21 H 0.8063 1.1805 -0.0648 0.035 Uiso 1 1 calc R . .
C22 C 0.70182(10) 0.9309(6) -0.17854(9) 0.0499(8) Uani 1 1 d . . .
H22A H 0.6830 1.0538 -0.1738 0.075 Uiso 1 1 calc R . .
H22B H 0.6833 0.8046 -0.1754 0.075 Uiso 1 1 calc R . .
H22C H 0.7085 0.9358 -0.2076 0.075 Uiso 1 1 calc R . .
N1 N 1.03863(6) 0.8425(3) 0.04780(5) 0.0168(3) Uani 1 1 d . . .
N2 N 0.94611(6) 0.8046(3) -0.00215(5) 0.0174(3) Uani 1 1 d . . .
N3 N 0.95195(7) 0.1314(3) 0.14964(6) 0.0227(4) Uani 1 1 d . . .
N4 N 0.74827(7) 0.9283(4) -0.14646(6) 0.0314(5) Uani 1 1 d . . .
Ni1 Ni 1.0000 1.0000 0.0000 0.01438(11) Uani 1 2 d S . .
S1 S 0.09764(2) 0.33334(11) 0.223168(19) 0.03295(16) Uani 1 1 d . . .
C24 C 0.07406(10) 0.5805(5) 0.23885(9) 0.0436(7) Uani 1 1 d . . .
O1 O 0.05471(9) 0.2176(5) 0.20606(9) 0.0745(8) Uani 1 1 d . . .
O2 O 0.12577(8) 0.3996(4) 0.19307(7) 0.0559(6) Uani 1 1 d . . .
O3 O 0.12567(6) 0.2566(3) 0.26332(6) 0.0373(4) Uani 1 1 d . . .
F1 F 0.04318(7) 0.6646(4) 0.20598(6) 0.0632(6) Uani 1 1 d . . .
F2 F 0.11023(7) 0.7150(3) 0.25261(8) 0.0671(6) Uani 1 1 d . . .
F3 F 0.05093(7) 0.5536(4) 0.27048(6) 0.0656(6) Uani 1 1 d . . .
O1S O 0.20335(8) 0.6953(5) 0.19933(8) 0.0624(7) Uani 1 1 d . . .
O2S O 0.21035(9) 0.0155(4) 0.25792(12) 0.0818(10) Uani 1 1 d . . .
S2 S 0.66279(4) 0.56728(18) 0.91245(3) 0.0388(4) Uani 0.687(3) 1 d P A 1
C23 C 0.7088(2) 0.4851(8) 0.95813(14) 0.0440(11) Uani 0.687(3) 1 d P A 1
O4 O 0.6712(5) 0.426(3) 0.8772(4) 0.047(3) Uani 0.687(3) 1 d P A 1
O5 O 0.6720(3) 0.7807(11) 0.9068(3) 0.084(4) Uani 0.687(3) 1 d P A 1
O6 O 0.61826(11) 0.5354(7) 0.92442(14) 0.0556(10) Uani 0.687(3) 1 d P A 1
F4 F 0.75285(9) 0.5058(5) 0.94985(11) 0.0617(10) Uani 0.687(3) 1 d P A 1
F5 F 0.69959(17) 0.2757(9) 0.96615(18) 0.0620(12) Uani 0.687(3) 1 d P A 1
F6 F 0.7036(5) 0.579(2) 0.9922(3) 0.065(2) Uani 0.687(3) 1 d P A 1
S2A S 0.69388(9) 0.5717(3) 0.90652(7) 0.0341(8) Uani 0.313(3) 1 d P A 2
C23A C 0.6784(4) 0.4676(17) 0.9544(4) 0.047(2) Uani 0.313(3) 1 d P A 2
O4A O 0.6747(5) 0.787(2) 0.9076(5) 0.047(5) Uani 0.313(3) 1 d P A 2
O5A O 0.7457(2) 0.5693(10) 0.9168(3) 0.0427(16) Uani 0.313(3) 1 d P A 2
O6A O 0.6748(11) 0.463(7) 0.8756(8) 0.042(6) Uani 0.313(3) 1 d P A 2
F4A F 0.7088(11) 0.612(5) 0.9909(8) 0.089(9) Uani 0.313(3) 1 d P A 2
F5A F 0.7008(9) 0.290(3) 0.9569(7) 0.185(11) Uani 0.313(3) 1 d P A 2
F6A F 0.6297(3) 0.4643(10) 0.9508(3) 0.0544(18) Uani 0.313(3) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C10 C1 N1 125.69(19) 5_775 .
C10 C1 C2 123.21(19) 5_775 .
N1 C1 C2 110.92(18) . .
C3 C2 C1 106.96(18) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 106.99(19) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N1 C4 C5 125.58(18) . .
N1 C4 C3 110.88(18) . .
C5 C4 C3 123.50(19) . .
C6 C5 C4 122.9(2) . .
C6 C5 C11 119.09(19) . .
C4 C5 C11 117.91(18) . .
N2 C6 C5 125.24(19) . .
N2 C6 C7 111.37(18) . .
C5 C6 C7 123.4(2) . .
C8 C7 C6 106.8(2) . .
C8 C7 H7 126.6 . .
C6 C7 H7 126.6 . .
C7 C8 C9 106.99(19) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
C10 C9 N2 124.82(19) . .
C10 C9 C8 124.02(19) . .
N2 C9 C8 111.13(18) . .
C9 C10 C1 123.50(19) . 5_775
C9 C10 C17 119.75(19) . .
C1 C10 C17 116.73(19) 5_775 .
C12 C11 C15 118.1(2) . .
C12 C11 C5 121.64(19) . .
C15 C11 C5 120.23(19) . .
C13 C12 C11 120.2(2) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
N3 C13 C12 120.5(2) . .
N3 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
N3 C14 C15 120.9(2) . .
N3 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C11 119.6(2) . .
C14 C15 H15 120.2 . .
C11 C15 H15 120.2 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 C17 C18 117.9(2) . .
C21 C17 C10 121.1(2) . .
C18 C17 C10 120.87(19) . .
C19 C18 C17 119.6(2) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
N4 C19 C18 120.8(2) . .
N4 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
N4 C20 C21 120.5(2) . .
N4 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C20 C21 C17 120.1(2) . .
C20 C21 H21 120.0 . .
C17 C21 H21 120.0 . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C4 N1 C1 104.24(16) . .
C4 N1 Ni1 127.83(13) . .
C1 N1 Ni1 127.66(14) . .
C6 N2 C9 103.70(17) . .
C6 N2 Ni1 128.12(13) . .
C9 N2 Ni1 128.17(14) . .
C14 N3 C13 120.80(19) . .
C14 N3 C16 119.78(19) . .
C13 N3 C16 119.42(19) . .
C20 N4 C19 120.9(2) . .
C20 N4 C22 119.7(2) . .
C19 N4 C22 119.3(2) . .
N1 Ni1 N1 180.00(12) . 5_775
N1 Ni1 N2 89.92(7) . .
N1 Ni1 N2 90.08(7) 5_775 .
N1 Ni1 N2 90.08(7) . 5_775
N1 Ni1 N2 89.92(7) 5_775 5_775
N2 Ni1 N2 180.00(10) . 5_775
O1 S1 O2 116.43(17) . .
O1 S1 O3 115.12(16) . .
O2 S1 O3 114.57(12) . .
O1 S1 C24 103.18(15) . .
O2 S1 C24 101.97(15) . .
O3 S1 C24 102.67(12) . .
F3 C24 F1 107.8(2) . .
F3 C24 F2 107.4(2) . .
F1 C24 F2 108.9(3) . .
F3 C24 S1 111.1(2) . .
F1 C24 S1 110.8(2) . .
F2 C24 S1 110.71(18) . .
O6 S2 O5 112.0(4) . .
O6 S2 O4 113.8(7) . .
O5 S2 O4 115.7(9) . .
O6 S2 C23 105.8(3) . .
O5 S2 C23 105.3(4) . .
O4 S2 C23 102.8(5) . .
F6 C23 F4 113.4(7) . .
F6 C23 F5 103.9(7) . .
F4 C23 F5 110.3(4) . .
F6 C23 S2 110.7(6) . .
F4 C23 S2 110.8(4) . .
F5 C23 S2 107.2(4) . .
O6A S2A O5A 115.5(14) . .
O6A S2A O4A 116.2(17) . .
O5A S2A O4A 111.4(6) . .
O6A S2A C23A 109(2) . .
O5A S2A C23A 102.7(5) . .
O4A S2A C23A 100.0(7) . .
F5A C23A F6A 117.6(15) . .
F5A C23A F4A 106.7(19) . .
F6A C23A F4A 117.1(14) . .
F5A C23A S2A 100.3(11) . .
F6A C23A S2A 110.8(8) . .
F4A C23A S2A 102.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.380(3) 5_775
C1 N1 1.386(3) .
C1 C2 1.437(3) .
C2 C3 1.344(3) .
C2 H2 0.9500 .
C3 C4 1.441(3) .
C3 H3 0.9500 .
C4 N1 1.381(3) .
C4 C5 1.385(3) .
C5 C6 1.385(3) .
C5 C11 1.491(3) .
C6 N2 1.379(3) .
C6 C7 1.436(3) .
C7 C8 1.344(3) .
C7 H7 0.9500 .
C8 C9 1.432(3) .
C8 H8 0.9500 .
C9 C10 1.379(3) .
C9 N2 1.389(2) .
C10 C1 1.380(3) 5_775
C10 C17 1.497(3) .
C11 C12 1.389(3) .
C11 C15 1.394(3) .
C12 C13 1.371(3) .
C12 H12 0.9500 .
C13 N3 1.343(3) .
C13 H13 0.9500 .
C14 N3 1.342(3) .
C14 C15 1.374(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N3 1.481(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C21 1.383(3) .
C17 C18 1.384(3) .
C18 C19 1.376(3) .
C18 H18 0.9500 .
C19 N4 1.336(3) .
C19 H19 0.9500 .
C20 N4 1.326(3) .
C20 C21 1.379(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 N4 1.482(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N1 Ni1 1.9557(16) .
N2 Ni1 1.9597(17) .
Ni1 N1 1.9557(16) 5_775
Ni1 N2 1.9597(17) 5_775
S1 O1 1.427(2) .
S1 O2 1.427(2) .
S1 O3 1.4400(18) .
S1 C24 1.828(3) .
C24 F3 1.317(4) .
C24 F1 1.327(3) .
C24 F2 1.338(4) .
S2 O6 1.400(4) .
S2 O5 1.413(8) .
S2 O4 1.498(15) .
S2 C23 1.811(5) .
C23 F6 1.273(13) .
C23 F4 1.329(6) .
C23 F5 1.402(8) .
S2A O6A 1.23(3) .
S2A O5A 1.429(7) .
S2A O4A 1.484(15) .
S2A C23A 1.795(12) .
C23A F5A 1.30(2) .
C23A F6A 1.352(14) .
C23A F4A 1.59(3) .
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_4
C10 C1 C2 C3 174.8(2) 5_775 .
N1 C1 C2 C3 -0.5(3) . .
C1 C2 C3 C4 1.1(2) . .
C2 C3 C4 N1 -1.4(2) . .
C2 C3 C4 C5 -179.2(2) . .
N1 C4 C5 C6 2.4(3) . .
C3 C4 C5 C6 179.8(2) . .
N1 C4 C5 C11 -174.07(19) . .
C3 C4 C5 C11 3.4(3) . .
C4 C5 C6 N2 -5.5(3) . .
C11 C5 C6 N2 170.92(19) . .
C4 C5 C6 C7 175.0(2) . .
C11 C5 C6 C7 -8.6(3) . .
N2 C6 C7 C8 -1.4(3) . .
C5 C6 C7 C8 178.2(2) . .
C6 C7 C8 C9 0.0(3) . .
C7 C8 C9 C10 -176.5(2) . .
C7 C8 C9 N2 1.3(3) . .
N2 C9 C10 C1 3.1(3) . 5_775
C8 C9 C10 C1 -179.3(2) . 5_775
N2 C9 C10 C17 -178.65(19) . .
C8 C9 C10 C17 -1.1(3) . .
C6 C5 C11 C12 122.7(2) . .
C4 C5 C11 C12 -60.7(3) . .
C6 C5 C11 C15 -60.3(3) . .
C4 C5 C11 C15 116.3(2) . .
C15 C11 C12 C13 -2.2(3) . .
C5 C11 C12 C13 174.8(2) . .
C11 C12 C13 N3 0.3(3) . .
N3 C14 C15 C11 -0.7(3) . .
C12 C11 C15 C14 2.4(3) . .
C5 C11 C15 C14 -174.7(2) . .
C9 C10 C17 C21 111.4(3) . .
C1 C10 C17 C21 -70.2(3) 5_775 .
C9 C10 C17 C18 -72.3(3) . .
C1 C10 C17 C18 106.0(3) 5_775 .
C21 C17 C18 C19 2.3(4) . .
C10 C17 C18 C19 -174.0(3) . .
C17 C18 C19 N4 -0.4(5) . .
N4 C20 C21 C17 0.5(4) . .
C18 C17 C21 C20 -2.4(4) . .
C10 C17 C21 C20 174.0(2) . .
C5 C4 N1 C1 178.8(2) . .
C3 C4 N1 C1 1.0(2) . .
C5 C4 N1 Ni1 4.4(3) . .
C3 C4 N1 Ni1 -173.37(14) . .
C10 C1 N1 C4 -175.5(2) 5_775 .
C2 C1 N1 C4 -0.3(2) . .
C10 C1 N1 Ni1 -1.1(3) 5_775 .
C2 C1 N1 Ni1 174.10(14) . .
C5 C6 N2 C9 -177.4(2) . .
C7 C6 N2 C9 2.2(2) . .
C5 C6 N2 Ni1 1.7(3) . .
C7 C6 N2 Ni1 -178.70(15) . .
C10 C9 N2 C6 175.7(2) . .
C8 C9 N2 C6 -2.1(2) . .
C10 C9 N2 Ni1 -3.4(3) . .
C8 C9 N2 Ni1 178.73(14) . .
C15 C14 N3 C13 -1.4(3) . .
C15 C14 N3 C16 178.9(2) . .
C12 C13 N3 C14 1.6(3) . .
C12 C13 N3 C16 -178.7(2) . .
C21 C20 N4 C19 1.5(4) . .
C21 C20 N4 C22 -176.8(3) . .
C18 C19 N4 C20 -1.6(5) . .
C18 C19 N4 C22 176.8(3) . .
C4 N1 Ni1 N1 -24(100) . 5_775
C1 N1 Ni1 N1 163(100) . 5_775
C4 N1 Ni1 N2 -5.92(17) . .
C1 N1 Ni1 N2 -179.07(17) . .
C4 N1 Ni1 N2 174.08(17) . 5_775
C1 N1 Ni1 N2 0.93(17) . 5_775
C6 N2 Ni1 N1 3.10(17) . .
C9 N2 Ni1 N1 -177.96(17) . .
C6 N2 Ni1 N1 -176.90(17) . 5_775
C9 N2 Ni1 N1 2.04(17) . 5_775
C6 N2 Ni1 N2 151(100) . 5_775
C9 N2 Ni1 N2 -30(100) . 5_775
O1 S1 C24 F3 65.7(2) . .
O2 S1 C24 F3 -173.2(2) . .
O3 S1 C24 F3 -54.3(2) . .
O1 S1 C24 F1 -54.1(3) . .
O2 S1 C24 F1 67.0(2) . .
O3 S1 C24 F1 -174.1(2) . .
O1 S1 C24 F2 -175.1(2) . .
O2 S1 C24 F2 -53.9(2) . .
O3 S1 C24 F2 65.0(2) . .
O6 S2 C23 F6 -54.2(8) . .
O5 S2 C23 F6 64.5(8) . .
O4 S2 C23 F6 -173.9(11) . .
O6 S2 C23 F4 179.0(3) . .
O5 S2 C23 F4 -62.3(5) . .
O4 S2 C23 F4 59.3(8) . .
O6 S2 C23 F5 58.5(4) . .
O5 S2 C23 F5 177.3(5) . .
O4 S2 C23 F5 -61.2(9) . .
O6A S2A C23A F5A 66(2) . .
O5A S2A C23A F5A -57.0(15) . .
O4A S2A C23A F5A -171.8(15) . .
O6A S2A C23A F6A -58.9(16) . .
O5A S2A C23A F6A 178.1(7) . .
O4A S2A C23A F6A 63.3(9) . .
O6A S2A C23A F4A 175.7(19) . .
O5A S2A C23A F4A 52.7(14) . .
O4A S2A C23A F4A -62.1(14) . .
