#------------------------------------------------------------------------------
#$Date: 2022-09-05 05:38:10 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130661.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_7130661
loop_
_publ_author_name
'Fujita, Masaki'
'Haketa, Yohei'
'Tanaka, Hiroki'
'Yasuda, Nobuhiro'
'Maeda, Hiromitsu'
_publ_section_title
;
 Ion-pairing assemblies of heteroporphyrin-based π-electronic cation with
 various counteranions.
;
_journal_issue                   71
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9870
_journal_page_last               9873
_journal_paper_doi               10.1039/d2cc02345h
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C44 H28 Cl N3 Ni S, C11 H5 B F6 N2 O2, H2 O'
_chemical_formula_sum            'C55 H35 B Cl F6 N5 Ni O3 S'
_chemical_formula_weight         1064.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                83.126(3)
_cell_angle_beta                 84.024(3)
_cell_angle_gamma                81.561(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3536(4)
_cell_length_b                   13.2407(4)
_cell_length_c                   14.7731(5)
_cell_measurement_reflns_used    18843
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.229
_cell_measurement_theta_min      1.783
_cell_volume                     2363.86(13)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81063
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18843
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        29.103
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_min         1.783
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+4.5542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7754
_reflns_number_total             8458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02345h2.cif
_cod_data_source_block           ydkr_a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130661
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1998(2) 0.4903(2) 0.7353(2) 0.0234(7) Uani 1 1 d . . . . .
H1 H 0.1232 0.4878 0.7479 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2697(3) 0.4557(2) 0.8035(2) 0.0276(7) Uani 1 1 d . . . . .
H2 H 0.2409 0.4305 0.8626 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3812(3) 0.4582(3) 0.7850(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.4291 0.4346 0.8317 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4237(3) 0.4951(3) 0.6989(2) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.5005 0.4958 0.6862 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3535(2) 0.5309(2) 0.6314(2) 0.0245(7) Uani 1 1 d . . . . .
H5 H 0.3825 0.5574 0.5727 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2405(2) 0.5283(2) 0.6486(2) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.1629(2) 0.5672(2) 0.5771(2) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.1894(2) 0.5396(2) 0.48741(19) 0.0175(6) Uani 1 1 d . . . . .
C9 C 0.2771(2) 0.4605(2) 0.4626(2) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.3264 0.4207 0.5025 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2763(2) 0.4534(2) 0.3730(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.3242 0.4069 0.3380 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1894(2) 0.5290(2) 0.3393(2) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.1618(2) 0.5430(2) 0.2486(2) 0.0170(6) Uani 1 1 d . . . . .
C13 C 0.2279(2) 0.4753(2) 0.1828(2) 0.0191(6) Uani 1 1 d . . . . .
C14 C 0.3373(2) 0.4857(2) 0.1558(2) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.3713 0.5348 0.1806 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3969(3) 0.4249(2) 0.0927(2) 0.0268(7) Uani 1 1 d . . . . .
H9 H 0.4712 0.4334 0.0738 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3490(3) 0.3522(2) 0.0575(2) 0.0273(7) Uani 1 1 d . . . . .
H10 H 0.3900 0.3107 0.0143 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2405(3) 0.3399(2) 0.0853(2) 0.0248(7) Uani 1 1 d . . . . .
H11 H 0.2077 0.2888 0.0623 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1801(2) 0.4020(2) 0.1466(2) 0.0220(6) Uani 1 1 d . . . . .
H12 H 0.1052 0.3946 0.1641 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0751(2) 0.6117(2) 0.21457(19) 0.0177(6) Uani 1 1 d . . . . .
C20 C 0.0482(2) 0.6237(2) 0.1206(2) 0.0210(6) Uani 1 1 d . . . . .
H13 H 0.0870 0.5888 0.0720 0.025 Uiso 1 1 calc R U . . .
C21 C -0.0425(2) 0.6939(2) 0.1151(2) 0.0214(6) Uani 1 1 d . . . . .
H14 H -0.0793 0.7176 0.0617 0.026 Uiso 1 1 calc R U . . .
C22 C -0.0731(2) 0.7260(2) 0.2044(2) 0.0192(6) Uani 1 1 d . . . . .
C23 C -0.1690(2) 0.7927(2) 0.2289(2) 0.0221(7) Uani 1 1 d . . . . .
C24 C -0.2380(2) 0.8391(2) 0.1525(2) 0.0213(6) Uani 1 1 d . . . . .
C25 C -0.1945(3) 0.8994(2) 0.0773(2) 0.0254(7) Uani 1 1 d . . . . .
H15 H -0.1211 0.9136 0.0752 0.030 Uiso 1 1 calc R U . . .
C26 C -0.2578(3) 0.9387(2) 0.0061(2) 0.0269(7) Uani 1 1 d . . . . .
H16 H -0.2271 0.9784 -0.0454 0.032 Uiso 1 1 calc R U . . .
C27 C -0.3654(3) 0.9205(2) 0.0095(2) 0.0279(7) Uani 1 1 d . . . . .
H17 H -0.4089 0.9485 -0.0393 0.033 Uiso 1 1 calc R U . . .
C28 C -0.4097(3) 0.8617(2) 0.0837(2) 0.0270(7) Uani 1 1 d . . . . .
H18 H -0.4839 0.8496 0.0861 0.032 Uiso 1 1 calc R U . . .
C29 C -0.3462(2) 0.8201(2) 0.1548(2) 0.0216(6) Uani 1 1 d . . . . .
H19 H -0.3767 0.7786 0.2052 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2069(3) 0.8148(2) 0.3176(2) 0.0274(7) Uani 1 1 d . . . . .
C31 C -0.3024(2) 0.8838(2) 0.3423(2) 0.0237(7) Uani 1 1 d . . . . .
H20 H -0.3512 0.9221 0.3012 0.028 Uiso 1 1 calc R U . . .
C32 C -0.3117(2) 0.8856(2) 0.4334(2) 0.0235(7) Uani 1 1 d . . . . .
H21 H -0.3688 0.9246 0.4677 0.028 Uiso 1 1 calc R U . . .
C33 C -0.2210(2) 0.8188(2) 0.4702(2) 0.0222(7) Uani 1 1 d . . . . .
C34 C -0.1980(2) 0.8084(2) 0.56264(19) 0.0183(6) Uani 1 1 d . . . . .
C35 C -0.2680(2) 0.8749(2) 0.6265(2) 0.0207(6) Uani 1 1 d . . . . .
C36 C -0.3221(3) 0.8312(3) 0.7051(2) 0.0270(7) Uani 1 1 d . . . . .
H22 H -0.3125 0.7588 0.7193 0.032 Uiso 1 1 calc R U . . .
C37 C -0.3904(3) 0.8927(3) 0.7633(2) 0.0322(8) Uani 1 1 d . . . . .
H23 H -0.4276 0.8621 0.8167 0.039 Uiso 1 1 calc R U . . .
C38 C -0.4042(3) 0.9973(3) 0.7440(2) 0.0304(8) Uani 1 1 d . . . . .
H24 H -0.4518 1.0389 0.7836 0.036 Uiso 1 1 calc R U . . .
C39 C -0.3491(3) 1.0423(3) 0.6670(2) 0.0367(9) Uani 1 1 d . . . . .
H25 H -0.3580 1.1149 0.6540 0.044 Uiso 1 1 calc R U . . .
C40 C -0.2807(3) 0.9812(3) 0.6088(2) 0.0304(8) Uani 1 1 d . . . . .
H26 H -0.2421 1.0123 0.5564 0.036 Uiso 1 1 calc R U . . .
C41 C -0.1085(2) 0.7446(2) 0.5971(2) 0.0184(6) Uani 1 1 d . . . . .
C42 C -0.0559(2) 0.7511(2) 0.6760(2) 0.0211(6) Uani 1 1 d . . . . .
H27 H -0.0850 0.7948 0.7217 0.025 Uiso 1 1 calc R U . . .
C43 C 0.0417(2) 0.6875(2) 0.6794(2) 0.0212(6) Uani 1 1 d . . . . .
H28 H 0.0880 0.6827 0.7277 0.025 Uiso 1 1 calc R U . . .
C44 C 0.0667(2) 0.6300(2) 0.6040(2) 0.0213(6) Uani 1 1 d . . . . .
N1 N 0.13682(19) 0.58045(18) 0.41023(16) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.00045(19) 0.67619(18) 0.26417(16) 0.0188(5) Uani 1 1 d . . . . .
N3 N -0.1532(3) 0.7793(4) 0.3975(2) 0.0163(7) Uani 0.796(5) 1 d . . P A 1
S2 S -0.04425(10) 0.64289(12) 0.54264(8) 0.0151(4) Uani 0.796(5) 1 d . . P A 1
Cl1 Cl 0.09208(10) 0.82965(10) 0.42278(10) 0.0223(3) Uani 0.796(5) 1 d . . P A 1
N4 N -0.0206(16) 0.6849(18) 0.5332(14) 0.036(5) Uani 0.204(5) 1 d . . P A 2
S1 S -0.1770(3) 0.7219(5) 0.4007(3) 0.0213(17) Uani 0.204(5) 1 d . . P A 2
Cl2 Cl 0.0514(14) 0.8499(9) 0.3876(9) 0.105(5) Uani 0.204(5) 1 d . . P A 2
Ni1 Ni 0.00461(3) 0.69456(3) 0.39450(2) 0.01722(12) Uani 1 1 d . . . . .
C45 C 0.6672(3) 0.1881(3) 0.4277(3) 0.0440(10) Uani 1 1 d . . . . .
H29 H 0.6740 0.1739 0.4916 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5776(3) 0.2390(3) 0.3880(3) 0.0388(9) Uani 1 1 d . . . . .
C47 C 0.6008(3) 0.2440(2) 0.2941(2) 0.0293(7) Uani 1 1 d . . . . .
C48 C 0.7073(3) 0.1948(3) 0.2772(2) 0.0299(7) Uani 1 1 d . . . . .
C49 C 0.7738(3) 0.1784(2) 0.1935(2) 0.0276(7) Uani 1 1 d . . . . .
C50 C 0.7394(3) 0.2129(2) 0.1086(2) 0.0273(7) Uani 1 1 d . . . . .
H30 H 0.6723 0.2574 0.1024 0.033 Uiso 1 1 calc R U . . .
C51 C 0.8042(3) 0.1816(2) 0.0320(2) 0.0284(7) Uani 1 1 d . . . . .
C52 C 0.7692(3) 0.2012(2) -0.0577(2) 0.0274(7) Uani 1 1 d . . . . .
C53 C 0.6742(3) 0.2529(2) -0.0918(2) 0.0282(7) Uani 1 1 d . . . . .
C54 C 0.6805(3) 0.2443(3) -0.1843(2) 0.0293(7) Uani 1 1 d . . . . .
C55 C 0.7796(3) 0.1869(3) -0.2080(2) 0.0311(8) Uani 1 1 d . . . . .
H31 H 0.8061 0.1682 -0.2672 0.037 Uiso 1 1 calc R U . . .
N5 N 0.7447(3) 0.1615(2) 0.3605(2) 0.0375(7) Uani 1 1 d . . . . .
H32 H 0.8101 0.1274 0.3692 0.045 Uiso 1 1 calc R U . . .
N6 N 0.8316(2) 0.1622(2) -0.13118(19) 0.0290(6) Uani 1 1 d . . . . .
H33 H 0.8970 0.1258 -0.1284 0.035 Uiso 1 1 calc R U . . .
O1 O 0.87115(18) 0.12517(18) 0.20389(16) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.90198(17) 0.12858(17) 0.03797(15) 0.0299(5) Uani 1 1 d . . . . .
B1 B 0.9549(3) 0.1181(3) 0.1246(3) 0.0330(9) Uani 1 1 d . . . . .
F1 F 1.01926(17) 0.19520(17) 0.12166(14) 0.0433(5) Uani 1 1 d . . . . .
F2 F 1.01612(17) 0.02286(17) 0.13437(14) 0.0447(6) Uani 1 1 d . . . . .
F3 F 0.48350(18) 0.28062(17) 0.43151(15) 0.0500(6) Uani 1 1 d . . . . .
F4 F 0.53500(16) 0.29071(16) 0.23185(14) 0.0377(5) Uani 1 1 d . . . . .
F5 F 0.59003(15) 0.30412(15) -0.04347(13) 0.0350(5) Uani 1 1 d . . . . .
F6 F 0.60382(16) 0.28542(16) -0.24116(14) 0.0409(5) Uani 1 1 d . . . . .
O3 O 0.9298(3) 0.0426(3) 0.4111(2) 0.0645(9) Uani 1 1 d . . . . .
H101 H 0.978(4) -0.027(4) 0.406(3) 0.077 Uiso 1 1 d . U . . .
H104 H 0.952(4) 0.076(4) 0.471(4) 0.077 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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'
B B 0.0022 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1811 0.2071 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0231 0.0137 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3082 1.4099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0146 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1532 0.1619 '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
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 C7 119.6(3) . . ?
C5 C6 C7 121.7(3) . . ?
C44 C7 C8 123.5(3) . . ?
C44 C7 C6 117.1(3) . . ?
C8 C7 C6 119.4(2) . . ?
N1 C8 C7 127.0(2) . . ?
N1 C8 C9 109.0(2) . . ?
C7 C8 C9 123.9(3) . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 H6 126.3 . . ?
C8 C9 H6 126.3 . . ?
C9 C10 C11 107.6(2) . . ?
C9 C10 H7 126.2 . . ?
C11 C10 H7 126.2 . . ?
N1 C11 C12 126.4(2) . . ?
N1 C11 C10 109.4(2) . . ?
C12 C11 C10 124.1(3) . . ?
C19 C12 C11 125.7(3) . . ?
C19 C12 C13 116.7(3) . . ?
C11 C12 C13 117.5(2) . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 120.7(3) . . ?
C18 C13 C12 120.4(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H8 119.8 . . ?
C13 C14 H8 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H9 119.9 . . ?
C14 C15 H9 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H10 120.1 . . ?
C17 C16 H10 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H11 120.0 . . ?
C16 C17 H11 120.0 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H12 119.7 . . ?
C13 C18 H12 119.7 . . ?
N2 C19 C12 126.2(3) . . ?
N2 C19 C20 109.3(2) . . ?
C12 C19 C20 124.4(3) . . ?
C21 C20 C19 107.0(3) . . ?
C21 C20 H13 126.5 . . ?
C19 C20 H13 126.5 . . ?
C20 C21 C22 107.6(3) . . ?
C20 C21 H14 126.2 . . ?
C22 C21 H14 126.2 . . ?
N2 C22 C23 125.0(3) . . ?
N2 C22 C21 109.7(2) . . ?
C23 C22 C21 125.1(3) . . ?
C30 C23 C22 125.7(3) . . ?
C30 C23 C24 118.0(3) . . ?
C22 C23 C24 116.2(3) . . ?
C29 C24 C25 118.9(3) . . ?
C29 C24 C23 120.1(3) . . ?
C25 C24 C23 121.0(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H15 119.8 . . ?
C24 C25 H15 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H16 119.8 . . ?
C25 C26 H16 119.8 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H17 120.0 . . ?
C28 C27 H17 120.0 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H18 119.9 . . ?
C29 C28 H18 119.9 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 H19 119.9 . . ?
C24 C29 H19 119.9 . . ?
C23 C30 N3 126.1(3) . . ?
C23 C30 C31 125.8(3) . . ?
N3 C30 C31 107.9(3) . . ?
C23 C30 S1 116.1(3) . . ?
C31 C30 S1 112.4(3) . . ?
C32 C31 C30 108.6(3) . . ?
C32 C31 H20 125.7 . . ?
C30 C31 H20 125.7 . . ?
C31 C32 C33 108.5(3) . . ?
C31 C32 H21 125.8 . . ?
C33 C32 H21 125.8 . . ?
N3 C33 C34 126.7(3) . . ?
N3 C33 C32 108.2(3) . . ?
C34 C33 C32 124.5(3) . . ?
C34 C33 S1 121.7(3) . . ?
C32 C33 S1 109.8(2) . . ?
C41 C34 C33 123.9(3) . . ?
C41 C34 C35 117.2(3) . . ?
C33 C34 C35 118.7(3) . . ?
C36 C35 C40 118.7(3) . . ?
C36 C35 C34 120.2(3) . . ?
C40 C35 C34 121.1(3) . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H22 119.8 . . ?
C37 C36 H22 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H23 119.8 . . ?
C36 C37 H23 119.8 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H24 120.0 . . ?
C39 C38 H24 120.0 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H25 120.1 . . ?
C40 C39 H25 120.1 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H26 119.7 . . ?
C35 C40 H26 119.7 . . ?
C34 C41 C42 128.9(3) . . ?
C34 C41 N4 121.3(8) . . ?
C42 C41 N4 105.2(8) . . ?
C34 C41 S2 121.4(2) . . ?
C42 C41 S2 109.7(2) . . ?
C43 C42 C41 112.5(3) . . ?
C43 C42 H27 123.7 . . ?
C41 C42 H27 123.7 . . ?
C42 C43 C44 113.1(3) . . ?
C42 C43 H28 123.5 . . ?
C44 C43 H28 123.5 . . ?
C7 C44 C43 130.2(3) . . ?
C7 C44 N4 123.0(7) . . ?
C43 C44 N4 103.3(8) . . ?
C7 C44 S2 120.0(2) . . ?
C43 C44 S2 109.8(2) . . ?
C11 N1 C8 106.5(2) . . ?
C11 N1 Ni1 123.04(19) . . ?
C8 N1 Ni1 130.46(18) . . ?
C22 N2 C19 106.4(2) . . ?
C22 N2 Ni1 128.03(19) . . ?
C19 N2 Ni1 125.55(19) . . ?
C33 N3 C30 106.5(3) . . ?
C33 N3 Ni1 130.5(2) . . ?
C30 N3 Ni1 122.7(2) . . ?
C44 S2 C41 92.51(15) . . ?
C44 S2 Ni1 109.60(12) . . ?
C41 S2 Ni1 110.26(12) . . ?
C41 N4 C44 101.8(12) . . ?
C41 N4 Ni1 131.1(11) . . ?
C44 N4 Ni1 125.7(10) . . ?
C30 S1 C33 83.2(3) . . ?
C30 S1 Ni1 105.5(3) . . ?
C33 S1 Ni1 107.4(3) . . ?
N2 Ni1 N4 164.3(7) . . ?
N2 Ni1 N1 92.78(9) . . ?
N4 Ni1 N1 87.7(5) . . ?
N2 Ni1 N3 90.91(11) . . ?
N1 Ni1 N3 164.43(16) . . ?
N2 Ni1 Cl2 102.7(4) . . ?
N4 Ni1 Cl2 91.6(6) . . ?
N1 Ni1 Cl2 112.6(5) . . ?
N2 Ni1 S1 86.20(12) . . ?
N4 Ni1 S1 84.0(6) . . ?
N1 Ni1 S1 142.93(18) . . ?
Cl2 Ni1 S1 103.7(4) . . ?
N2 Ni1 S2 147.95(8) . . ?
N1 Ni1 S2 84.24(7) . . ?
N3 Ni1 S2 84.62(10) . . ?
N2 Ni1 Cl1 115.73(8) . . ?
N1 Ni1 Cl1 96.94(7) . . ?
N3 Ni1 Cl1 95.05(14) . . ?
S2 Ni1 Cl1 96.29(5) . . ?
N5 C45 C46 107.9(3) . . ?
N5 C45 H29 126.1 . . ?
C46 C45 H29 126.1 . . ?
F3 C46 C45 126.5(3) . . ?
F3 C46 C47 125.3(3) . . ?
C45 C46 C47 108.1(3) . . ?
F4 C47 C46 126.2(3) . . ?
F4 C47 C48 126.4(3) . . ?
C46 C47 C48 107.4(3) . . ?
N5 C48 C47 106.3(3) . . ?
N5 C48 C49 122.1(3) . . ?
C47 C48 C49 131.6(3) . . ?
O1 C49 C50 121.8(3) . . ?
O1 C49 C48 114.7(3) . . ?
C50 C49 C48 123.5(3) . . ?
C49 C50 C51 118.8(3) . . ?
C49 C50 H30 120.6 . . ?
C51 C50 H30 120.6 . . ?
O2 C51 C50 121.8(3) . . ?
O2 C51 C52 115.1(3) . . ?
C50 C51 C52 123.1(3) . . ?
N6 C52 C53 105.6(3) . . ?
N6 C52 C51 121.8(3) . . ?
C53 C52 C51 132.6(3) . . ?
F5 C53 C54 125.6(3) . . ?
F5 C53 C52 125.9(3) . . ?
C54 C53 C52 108.5(3) . . ?
F6 C54 C55 126.3(3) . . ?
F6 C54 C53 125.8(3) . . ?
C55 C54 C53 107.9(3) . . ?
N6 C55 C54 106.9(3) . . ?
N6 C55 H31 126.5 . . ?
C54 C55 H31 126.5 . . ?
C45 N5 C48 110.3(3) . . ?
C45 N5 H32 124.8 . . ?
C48 N5 H32 124.8 . . ?
C55 N6 C52 111.1(3) . . ?
C55 N6 H33 124.5 . . ?
C52 N6 H33 124.5 . . ?
C49 O1 B1 120.0(3) . . ?
C51 O2 B1 119.9(3) . . ?
F2 B1 F1 111.6(3) . . ?
F2 B1 O2 108.1(3) . . ?
F1 B1 O2 109.0(3) . . ?
F2 B1 O1 108.0(3) . . ?
F1 B1 O1 109.4(3) . . ?
O2 B1 O1 110.7(3) . . ?
H101 O3 H104 108(4) . . ?
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
C1 C2 1.387(4) . ?
C1 C6 1.389(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(4) . ?
C7 C44 1.398(4) . ?
C7 C8 1.410(4) . ?
C8 N1 1.385(4) . ?
C8 C9 1.442(4) . ?
C9 C10 1.339(4) . ?
C9 H6 0.9500 . ?
C10 C11 1.442(4) . ?
C10 H7 0.9500 . ?
C11 N1 1.372(4) . ?
C11 C12 1.402(4) . ?
C12 C19 1.394(4) . ?
C12 C13 1.497(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.386(4) . ?
C14 H8 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H9 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H10 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H11 0.9500 . ?
C18 H12 0.9500 . ?
C19 N2 1.376(3) . ?
C19 C20 1.446(4) . ?
C20 C21 1.349(4) . ?
C20 H13 0.9500 . ?
C21 C22 1.430(4) . ?
C21 H14 0.9500 . ?
C22 N2 1.376(4) . ?
C22 C23 1.412(4) . ?
C23 C30 1.393(4) . ?
C23 C24 1.503(4) . ?
C24 C29 1.392(4) . ?
C24 C25 1.396(4) . ?
C25 C26 1.382(4) . ?
C25 H15 0.9500 . ?
C26 C27 1.380(5) . ?
C26 H16 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H17 0.9500 . ?
C28 C29 1.389(4) . ?
C28 H18 0.9500 . ?
C29 H19 0.9500 . ?
C30 N3 1.412(4) . ?
C30 C31 1.427(4) . ?
C30 S1 1.660(6) . ?
C31 C32 1.341(4) . ?
C31 H20 0.9500 . ?
C32 C33 1.434(4) . ?
C32 H21 0.9500 . ?
C33 N3 1.396(4) . ?
C33 C34 1.410(4) . ?
C33 S1 1.728(6) . ?
C34 C41 1.391(4) . ?
C34 C35 1.490(4) . ?
C35 C36 1.386(4) . ?
C35 C40 1.388(4) . ?
C36 C37 1.388(4) . ?
C36 H22 0.9500 . ?
C37 C38 1.369(5) . ?
C37 H23 0.9500 . ?
C38 C39 1.381(5) . ?
C38 H24 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H25 0.9500 . ?
C40 H26 0.9500 . ?
C41 C42 1.409(4) . ?
C41 N4 1.552(18) . ?
C41 S2 1.704(3) . ?
C42 C43 1.367(4) . ?
C42 H27 0.9500 . ?
C43 C44 1.406(4) . ?
C43 H28 0.9500 . ?
C44 N4 1.61(2) . ?
C44 S2 1.698(3) . ?
N1 Ni1 2.068(2) . ?
N2 Ni1 1.976(2) . ?
N3 Ni1 2.101(3) . ?
S2 Ni1 2.2606(13) . ?
Cl1 Ni1 2.3199(14) . ?
N4 Ni1 2.03(2) . ?
S1 Ni1 2.214(4) . ?
Cl2 Ni1 2.205(10) . ?
C45 N5 1.347(5) . ?
C45 C46 1.358(5) . ?
C45 H29 0.9500 . ?
C46 F3 1.345(4) . ?
C46 C47 1.382(5) . ?
C47 F4 1.327(4) . ?
C47 C48 1.392(5) . ?
C48 N5 1.360(5) . ?
C48 C49 1.432(4) . ?
C49 O1 1.315(4) . ?
C49 C50 1.371(5) . ?
C50 C51 1.386(4) . ?
C50 H30 0.9500 . ?
C51 O2 1.311(4) . ?
C51 C52 1.418(5) . ?
C52 N6 1.372(4) . ?
C52 C53 1.381(5) . ?
C53 F5 1.344(3) . ?
C53 C54 1.378(5) . ?
C54 F6 1.343(4) . ?
C54 C55 1.378(5) . ?
C55 N6 1.344(4) . ?
C55 H31 0.9500 . ?
N5 H32 0.8800 . ?
N6 H33 0.8800 . ?
O1 B1 1.482(4) . ?
O2 B1 1.480(5) . ?
B1 F2 1.372(5) . ?
B1 F1 1.377(5) . ?
O3 H101 1.03(5) . ?
O3 H104 1.10(5) . ?
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
C6 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 C7 179.5(3) . . . . ?
C1 C6 C7 C44 44.4(4) . . . . ?
C5 C6 C7 C44 -134.4(3) . . . . ?
C1 C6 C7 C8 -135.7(3) . . . . ?
C5 C6 C7 C8 45.5(4) . . . . ?
C44 C7 C8 N1 10.7(5) . . . . ?
C6 C7 C8 N1 -169.2(3) . . . . ?
C44 C7 C8 C9 -168.0(3) . . . . ?
C6 C7 C8 C9 12.0(4) . . . . ?
N1 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 N1 -1.1(3) . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
N1 C11 C12 C19 -0.3(5) . . . . ?
C10 C11 C12 C19 176.7(3) . . . . ?
N1 C11 C12 C13 -177.6(3) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C19 C12 C13 C14 113.5(3) . . . . ?
C11 C12 C13 C14 -68.9(4) . . . . ?
C19 C12 C13 C18 -65.4(4) . . . . ?
C11 C12 C13 C18 112.2(3) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C12 C13 C14 C15 -178.0(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C13 -1.8(5) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
C12 C13 C18 C17 179.5(3) . . . . ?
C11 C12 C19 N2 -1.4(5) . . . . ?
C13 C12 C19 N2 175.9(3) . . . . ?
C11 C12 C19 C20 -179.4(3) . . . . ?
C13 C12 C19 C20 -2.1(4) . . . . ?
N2 C19 C20 C21 -0.7(3) . . . . ?
C12 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 N2 0.9(3) . . . . ?
C20 C21 C22 C23 -174.6(3) . . . . ?
N2 C22 C23 C30 -3.2(5) . . . . ?
C21 C22 C23 C30 171.6(3) . . . . ?
N2 C22 C23 C24 -180.0(3) . . . . ?
C21 C22 C23 C24 -5.1(5) . . . . ?
C30 C23 C24 C29 -57.7(4) . . . . ?
C22 C23 C24 C29 119.3(3) . . . . ?
C30 C23 C24 C25 123.8(3) . . . . ?
C22 C23 C24 C25 -59.2(4) . . . . ?
C29 C24 C25 C26 -0.7(4) . . . . ?
C23 C24 C25 C26 177.8(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C24 1.1(4) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C23 C24 C29 C28 -179.1(3) . . . . ?
C22 C23 C30 N3 4.0(6) . . . . ?
C24 C23 C30 N3 -179.4(4) . . . . ?
C22 C23 C30 C31 178.5(3) . . . . ?
C24 C23 C30 C31 -4.8(5) . . . . ?
C22 C23 C30 S1 -30.2(5) . . . . ?
C24 C23 C30 S1 146.5(3) . . . . ?
C23 C30 C31 C32 -179.5(3) . . . . ?
N3 C30 C31 C32 -4.1(4) . . . . ?
S1 C30 C31 C32 28.4(4) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C31 C32 C33 N3 2.5(4) . . . . ?
C31 C32 C33 C34 174.0(3) . . . . ?
C31 C32 C33 S1 -28.3(4) . . . . ?
N3 C33 C34 C41 -8.8(6) . . . . ?
C32 C33 C34 C41 -178.7(3) . . . . ?
S1 C33 C34 C41 26.0(5) . . . . ?
N3 C33 C34 C35 166.3(4) . . . . ?
C32 C33 C34 C35 -3.6(5) . . . . ?
S1 C33 C34 C35 -158.9(3) . . . . ?
C41 C34 C35 C36 -61.0(4) . . . . ?
C33 C34 C35 C36 123.6(3) . . . . ?
C41 C34 C35 C40 119.1(3) . . . . ?
C33 C34 C35 C40 -56.4(4) . . . . ?
C40 C35 C36 C37 2.1(5) . . . . ?
C34 C35 C36 C37 -177.9(3) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C36 C37 C38 C39 -0.9(5) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C38 C39 C40 C35 0.8(5) . . . . ?
C36 C35 C40 C39 -2.2(5) . . . . ?
C34 C35 C40 C39 177.7(3) . . . . ?
C33 C34 C41 C42 156.8(3) . . . . ?
C35 C34 C41 C42 -18.4(5) . . . . ?
C33 C34 C41 N4 4.6(12) . . . . ?
C35 C34 C41 N4 -170.6(11) . . . . ?
C33 C34 C41 S2 -22.1(4) . . . . ?
C35 C34 C41 S2 162.7(2) . . . . ?
C34 C41 C42 C43 -168.3(3) . . . . ?
N4 C41 C42 C43 -12.7(10) . . . . ?
S2 C41 C42 C43 10.7(3) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C8 C7 C44 C43 -159.7(3) . . . . ?
C6 C7 C44 C43 20.2(5) . . . . ?
C8 C7 C44 N4 -4.7(12) . . . . ?
C6 C7 C44 N4 175.2(11) . . . . ?
C8 C7 C44 S2 21.8(4) . . . . ?
C6 C7 C44 S2 -158.2(2) . . . . ?
C42 C43 C44 C7 171.3(3) . . . . ?
C42 C43 C44 N4 12.7(9) . . . . ?
C42 C43 C44 S2 -10.1(3) . . . . ?
C12 C11 N1 C8 178.0(3) . . . . ?
C10 C11 N1 C8 0.6(3) . . . . ?
C12 C11 N1 Ni1 -1.6(4) . . . . ?
C10 C11 N1 Ni1 -178.93(19) . . . . ?
C7 C8 N1 C11 -178.9(3) . . . . ?
C9 C8 N1 C11 0.0(3) . . . . ?
C7 C8 N1 Ni1 0.6(4) . . . . ?
C9 C8 N1 Ni1 179.5(2) . . . . ?
C23 C22 N2 C19 174.2(3) . . . . ?
C21 C22 N2 C19 -1.3(3) . . . . ?
C23 C22 N2 Ni1 -7.8(4) . . . . ?
C21 C22 N2 Ni1 176.6(2) . . . . ?
C12 C19 N2 C22 -177.0(3) . . . . ?
C20 C19 N2 C22 1.2(3) . . . . ?
C12 C19 N2 Ni1 4.9(4) . . . . ?
C20 C19 N2 Ni1 -176.81(19) . . . . ?
C34 C33 N3 C30 -176.1(3) . . . . ?
C32 C33 N3 C30 -4.9(5) . . . . ?
C34 C33 N3 Ni1 -1.3(7) . . . . ?
C32 C33 N3 Ni1 170.0(3) . . . . ?
C23 C30 N3 C33 -179.2(3) . . . . ?
C31 C30 N3 C33 5.5(5) . . . . ?
C23 C30 N3 Ni1 5.5(6) . . . . ?
C31 C30 N3 Ni1 -169.9(3) . . . . ?
C7 C44 S2 C41 -167.4(3) . . . . ?
C43 C44 S2 C41 13.8(3) . . . . ?
C7 C44 S2 Ni1 -54.9(3) . . . . ?
C43 C44 S2 Ni1 126.4(2) . . . . ?
C34 C41 S2 C44 165.0(3) . . . . ?
C42 C41 S2 C44 -14.1(2) . . . . ?
C34 C41 S2 Ni1 53.0(3) . . . . ?
C42 C41 S2 Ni1 -126.1(2) . . . . ?
C34 C41 N4 C44 176.6(6) . . . . ?
C42 C41 N4 C44 18.7(14) . . . . ?
C34 C41 N4 Ni1 10(2) . . . . ?
C42 C41 N4 Ni1 -148.1(16) . . . . ?
C7 C44 N4 C41 -179.4(6) . . . . ?
C43 C44 N4 C41 -18.8(13) . . . . ?
C7 C44 N4 Ni1 -12(2) . . . . ?
C43 C44 N4 Ni1 149.0(14) . . . . ?
C23 C30 S1 C33 167.8(3) . . . . ?
C31 C30 S1 C33 -37.1(4) . . . . ?
C23 C30 S1 Ni1 61.7(4) . . . . ?
C31 C30 S1 Ni1 -143.3(3) . . . . ?
C34 C33 S1 C30 -164.6(3) . . . . ?
C32 C33 S1 C30 36.9(3) . . . . ?
C34 C33 S1 Ni1 -60.5(4) . . . . ?
C32 C33 S1 Ni1 141.0(2) . . . . ?
N5 C45 C46 F3 -178.3(4) . . . . ?
N5 C45 C46 C47 -0.2(5) . . . . ?
F3 C46 C47 F4 0.5(6) . . . . ?
C45 C46 C47 F4 -177.6(3) . . . . ?
F3 C46 C47 C48 178.0(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
F4 C47 C48 N5 177.9(3) . . . . ?
C46 C47 C48 N5 0.3(4) . . . . ?
F4 C47 C48 C49 -1.3(6) . . . . ?
C46 C47 C48 C49 -178.9(4) . . . . ?
N5 C48 C49 O1 2.7(5) . . . . ?
C47 C48 C49 O1 -178.2(3) . . . . ?
N5 C48 C49 C50 -178.5(3) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
O1 C49 C50 C51 6.9(5) . . . . ?
C48 C49 C50 C51 -171.7(3) . . . . ?
C49 C50 C51 O2 -6.8(5) . . . . ?
C49 C50 C51 C52 171.0(3) . . . . ?
O2 C51 C52 N6 3.4(5) . . . . ?
C50 C51 C52 N6 -174.6(3) . . . . ?
O2 C51 C52 C53 179.9(3) . . . . ?
C50 C51 C52 C53 1.9(6) . . . . ?
N6 C52 C53 F5 -179.2(3) . . . . ?
C51 C52 C53 F5 3.8(6) . . . . ?
N6 C52 C53 C54 0.1(4) . . . . ?
C51 C52 C53 C54 -176.9(3) . . . . ?
F5 C53 C54 F6 -0.1(6) . . . . ?
C52 C53 C54 F6 -179.4(3) . . . . ?
F5 C53 C54 C55 179.4(3) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
F6 C54 C55 N6 179.2(3) . . . . ?
C53 C54 C55 N6 -0.3(4) . . . . ?
C46 C45 N5 C48 0.4(4) . . . . ?
C47 C48 N5 C45 -0.4(4) . . . . ?
C49 C48 N5 C45 178.9(3) . . . . ?
C54 C55 N6 C52 0.4(4) . . . . ?
C53 C52 N6 C55 -0.3(4) . . . . ?
C51 C52 N6 C55 177.1(3) . . . . ?
C50 C49 O1 B1 11.9(5) . . . . ?
C48 C49 O1 B1 -169.4(3) . . . . ?
C50 C51 O2 B1 -12.1(5) . . . . ?
C52 C51 O2 B1 169.9(3) . . . . ?
C51 O2 B1 F2 146.2(3) . . . . ?
C51 O2 B1 F1 -92.4(3) . . . . ?
C51 O2 B1 O1 28.0(4) . . . . ?
C49 O1 B1 F2 -146.2(3) . . . . ?
C49 O1 B1 F1 92.2(4) . . . . ?
C49 O1 B1 O2 -28.0(4) . . . . ?
