#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307530.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_4307530
loop_
_publ_author_name
'Young-Kwan Lim'
'Scott Wallace'
'John C. Bollinger'
'Xufang Chen'
'Dongwhan Lee'
_publ_section_title
;
Triferrocenes Built on a C3-Symmetric Ligand Platform: Entry to
Redox-Activepseudo-Triphenylenes via Chelation-Driven Stereoselection of
Triple Schiff Bases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1694
_journal_page_last               1703
_journal_paper_doi               10.1021/ic062029v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C39 H30 B3 F6 Fe3 N3 O3, 1.75(C H3 N O2), 0.25 (C H2 Cl2)'
_chemical_formula_sum            'C41 H35.75 B3 Cl0.5 F6 Fe3 N4.75 O6.5'
_chemical_formula_weight         1030.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.915(13)
_cell_angle_beta                 99.125(11)
_cell_angle_gamma                106.223(16)
_cell_formula_units_Z            2
_cell_length_a                   10.447(3)
_cell_length_b                   10.885(2)
_cell_length_c                   18.647(4)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.37
_cell_volume                     1996.0(8)
_computing_cell_refinement       'SAINT 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      129(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
'   0.30 degree frames measured for   5.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45630
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  313
_diffrn_standards_number         146
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.9250
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Face-indexed absorption correction via Bruker XPREP 2005/1'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1045
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
   [σ²(Fo²)+2Fo²+(0.04Fo²)²]⁻¹
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                7136
_reflns_number_total             9180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic062029vsi20061203_112702.cif
_cod_data_source_block           05404
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_cell_volume        1996.0(7)
_cod_original_formula_sum        'C41 H35.75 B3 Cl0.50 F6 Fe3 N4.75 O6.50'
_cod_database_code               4307530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.83496(4) 0.15707(3) 0.802557(19) 0.02126(9) Uani 1 1 d . . .
Fe2 Fe 0.73748(4) 0.86991(3) 0.413362(18) 0.01981(9) Uani 1 1 d . . .
Fe3 Fe 0.15866(4) 0.81058(3) 0.890943(19) 0.01959(9) Uani 1 1 d . . .
O4 O 0.53223(17) 0.46308(16) 0.82350(9) 0.0221(4) Uani 1 1 d . . .
C5 C 0.5467(2) 0.5361(2) 0.77055(13) 0.0192(5) Uani 1 1 d . . .
C6 C 0.6568(2) 0.5482(2) 0.73390(12) 0.0183(5) Uani 1 1 d . . .
C7 C 0.7522(2) 0.4804(2) 0.75385(12) 0.0181(5) Uani 1 1 d . . .
H7 H 0.8250 0.4887 0.7280 0.022 Uiso 1 1 calc R . .
N8 N 0.7438(2) 0.40718(18) 0.80634(10) 0.0174(4) Uani 1 1 d . . .
C9 C 0.8465(2) 0.3454(2) 0.82471(13) 0.0183(5) Uani 1 1 d . . .
C10 C 0.9469(2) 0.3329(2) 0.78280(14) 0.0211(5) Uani 1 1 d . . .
H10 H 0.9548 0.3599 0.7359 0.025 Uiso 1 1 calc R . .
C11 C 1.0322(3) 0.2727(2) 0.82468(14) 0.0240(5) Uani 1 1 d . . .
H11 H 1.1083 0.2526 0.8107 0.029 Uiso 1 1 calc R . .
C12 C 0.9847(3) 0.2474(2) 0.89120(14) 0.0256(5) Uani 1 1 d . . .
H12 H 1.0239 0.2077 0.9291 0.031 Uiso 1 1 calc R . .
C13 C 0.8693(3) 0.2914(2) 0.89137(13) 0.0219(5) Uani 1 1 d . . .
H13 H 0.8169 0.2859 0.9289 0.026 Uiso 1 1 calc R . .
C14 C 0.6521(4) 0.0236(3) 0.7970(2) 0.0588(11) Uani 1 1 d . . .
H14 H 0.5872 0.0293 0.8264 0.071 Uiso 1 1 calc R . .
C15 C 0.6614(4) 0.0721(3) 0.7294(2) 0.0543(10) Uani 1 1 d . . .
H15 H 0.6036 0.1159 0.7050 0.065 Uiso 1 1 calc R . .
C16 C 0.7719(4) 0.0442(3) 0.70451(17) 0.0424(8) Uani 1 1 d . . .
H16 H 0.8025 0.0660 0.6604 0.051 Uiso 1 1 calc R . .
C17 C 0.8284(3) -0.0221(3) 0.75720(18) 0.0406(7) Uani 1 1 d . . .
H17 H 0.9042 -0.0530 0.7546 0.049 Uiso 1 1 calc R . .
C18 C 0.7553(4) -0.0347(3) 0.81329(19) 0.0471(9) Uani 1 1 d . . .
H18 H 0.7722 -0.0758 0.8556 0.056 Uiso 1 1 calc R . .
B19 B 0.6303(3) 0.3966(3) 0.85474(15) 0.0211(5) Uani 1 1 d . . .
F20 F 0.56162(15) 0.26990(14) 0.85573(9) 0.0297(3) Uani 1 1 d . . .
F21 F 0.69096(16) 0.45675(16) 0.92434(8) 0.0307(3) Uani 1 1 d . . .
O22 O 0.77764(17) 0.64342(17) 0.64578(9) 0.0235(4) Uani 1 1 d . . .
C23 C 0.6722(2) 0.6302(2) 0.67834(13) 0.0186(5) Uani 1 1 d . . .
C24 C 0.5759(2) 0.6950(2) 0.65716(13) 0.0194(5) Uani 1 1 d . . .
C25 C 0.5938(2) 0.7779(2) 0.60179(13) 0.0210(5) Uani 1 1 d . . .
H25 H 0.5256 0.8177 0.5863 0.025 Uiso 1 1 calc R . .
N26 N 0.7012(2) 0.80134(19) 0.57138(11) 0.0191(4) Uani 1 1 d . . .
C27 C 0.7130(2) 0.8913(2) 0.51883(13) 0.0198(5) Uani 1 1 d . . .
C28 C 0.8385(3) 0.9788(2) 0.51078(13) 0.0230(5) Uani 1 1 d . . .
H28 H 0.9263 0.9829 0.5361 0.028 Uiso 1 1 calc R . .
C29 C 0.8070(3) 1.0588(2) 0.45749(14) 0.0267(5) Uani 1 1 d . . .
H29 H 0.8709 1.1261 0.4408 0.032 Uiso 1 1 calc R . .
C30 C 0.6647(3) 1.0211(3) 0.43348(15) 0.0280(6) Uani 1 1 d . . .
H30 H 0.6169 1.0590 0.3981 0.034 Uiso 1 1 calc R . .
C31 C 0.6053(3) 0.9172(3) 0.47129(14) 0.0252(5) Uani 1 1 d . . .
H31 H 0.5114 0.8733 0.4659 0.030 Uiso 1 1 calc R . .
C32 C 0.6234(3) 0.7247(3) 0.33544(17) 0.0409(7) Uani 1 1 d . . .
H32 H 0.5276 0.6890 0.3282 0.049 Uiso 1 1 calc R . .
C33 C 0.7200(4) 0.6825(3) 0.38121(16) 0.0429(8) Uani 1 1 d . . .
H33 H 0.7007 0.6132 0.4100 0.051 Uiso 1 1 calc R . .
C34 C 0.8503(3) 0.7614(3) 0.37656(16) 0.0407(7) Uani 1 1 d . . .
H34 H 0.9342 0.7543 0.4015 0.049 Uiso 1 1 calc R . .
C35 C 0.8339(3) 0.8526(3) 0.32835(16) 0.0380(7) Uani 1 1 d . . .
H35 H 0.9049 0.9186 0.3156 0.046 Uiso 1 1 calc R . .
C36 C 0.6940(3) 0.8290(3) 0.30238(15) 0.0366(7) Uani 1 1 d . . .
H36 H 0.6542 0.8753 0.2685 0.044 Uiso 1 1 calc R . .
B37 B 0.8221(3) 0.7438(3) 0.59818(15) 0.0215(5) Uani 1 1 d . . .
F38 F 0.86043(17) 0.68929(16) 0.53992(8) 0.0314(4) Uani 1 1 d . . .
F39 F 0.92964(15) 0.84232(15) 0.63763(9) 0.0322(4) Uani 1 1 d . . .
O40 O 0.37556(18) 0.74112(18) 0.67324(10) 0.0256(4) Uani 1 1 d . . .
C41 C 0.4641(2) 0.6790(2) 0.69335(13) 0.0200(5) Uani 1 1 d . . .
C42 C 0.4493(2) 0.6018(2) 0.75069(13) 0.0196(5) Uani 1 1 d . . .
C43 C 0.3440(2) 0.5985(2) 0.79061(13) 0.0187(5) Uani 1 1 d . A .
H43 H 0.3384 0.5501 0.8311 0.022 Uiso 1 1 calc R . .
N44 N 0.2545(2) 0.65968(19) 0.77372(11) 0.0190(4) Uani 1 1 d . . .
C45 C 0.1566(2) 0.6619(2) 0.81871(13) 0.0198(5) Uani 1 1 d . A .
C46 C 0.1568(3) 0.6225(2) 0.89021(13) 0.0215(5) Uani 1 1 d . A .
H46 H 0.2235 0.5914 0.9175 0.026 Uiso 1 1 calc R . .
C47 C 0.0379(3) 0.6390(2) 0.91266(14) 0.0239(5) Uani 1 1 d . A .
H47 H 0.0106 0.6194 0.9578 0.029 Uiso 1 1 calc R . .
C48 C -0.0328(3) 0.6891(3) 0.85659(14) 0.0263(5) Uani 1 1 d . A .
H48 H -0.1151 0.7095 0.8580 0.032 Uiso 1 1 calc R . .
C49 C 0.0394(2) 0.7039(2) 0.79784(14) 0.0231(5) Uani 1 1 d . A .
H49 H 0.0146 0.7358 0.7531 0.028 Uiso 1 1 calc R . .
C50 C 0.241(2) 0.9929(12) 0.8700(6) 0.049(4) Uani 0.51(3) 1 d PDU A 1
H50 H 0.2344 1.0216 0.8229 0.059 Uiso 0.51(3) 1 calc PR A 1
C51 C 0.3454(15) 0.9449(14) 0.9035(9) 0.047(3) Uani 0.51(3) 1 d PDU A 1
H51 H 0.4206 0.9363 0.8830 0.056 Uiso 0.51(3) 1 calc PR A 1
C52 C 0.3188(12) 0.9119(14) 0.9725(8) 0.036(2) Uani 0.51(3) 1 d PDU A 1
H52 H 0.3734 0.8789 1.0072 0.043 Uiso 0.51(3) 1 calc PR A 1
C53 C 0.1951(18) 0.937(3) 0.9806(9) 0.030(3) Uani 0.51(3) 1 d PDU A 1
H53 H 0.1504 0.9206 1.0211 0.036 Uiso 0.51(3) 1 calc PR A 1
C54 C 0.150(2) 0.991(3) 0.9176(11) 0.043(3) Uani 0.51(3) 1 d PDU A 1
H54 H 0.0723 1.0211 0.9093 0.052 Uiso 0.51(3) 1 calc PR A 1
C50A C 0.3105(12) 0.9661(11) 0.8776(8) 0.034(3) Uani 0.49(3) 1 d PDU A 2
H50A H 0.3690 0.9684 0.8432 0.041 Uiso 0.49(3) 1 calc PR A 2
C51A C 0.3336(12) 0.9340(13) 0.9490(10) 0.036(3) Uani 0.49(3) 1 d PDU A 2
H51A H 0.4095 0.9088 0.9706 0.044 Uiso 0.49(3) 1 calc PR A 2
C52A C 0.226(2) 0.945(3) 0.9838(9) 0.037(3) Uani 0.49(3) 1 d PDU A 2
H52A H 0.2189 0.9334 1.0331 0.045 Uiso 0.49(3) 1 calc PR A 2
C53A C 0.132(2) 0.978(3) 0.9303(11) 0.037(3) Uani 0.49(3) 1 d PDU A 2
H53A H 0.0462 0.9867 0.9372 0.045 Uiso 0.49(3) 1 calc PR A 2
C54A C 0.1854(15) 0.9945(16) 0.8654(8) 0.035(3) Uani 0.49(3) 1 d PDU A 2
H54A H 0.1450 1.0200 0.8218 0.042 Uiso 0.49(3) 1 calc PR A 2
B55 B 0.2470(3) 0.7253(3) 0.69987(16) 0.0258(6) Uani 1 1 d . A .
F56 F 0.14146(17) 0.6435(2) 0.64970(9) 0.0432(4) Uani 1 1 d . . .
F57 F 0.23143(19) 0.84476(17) 0.71213(9) 0.0389(4) Uani 1 1 d . . .
C58 C 0.6398(4) 0.6730(4) 1.03739(19) 0.0529(9) Uani 1 1 d D . .
H58A H 0.6562 0.7451 1.0755 0.079 Uiso 1 1 calc R . .
H58B H 0.7103 0.6299 1.0477 0.079 Uiso 1 1 calc R . .
H58C H 0.5507 0.6116 1.0366 0.079 Uiso 1 1 calc R . .
N59 N 0.6432(3) 0.7220(3) 0.96576(15) 0.0448(7) Uani 1 1 d D . .
O60 O 0.5417(4) 0.7245(4) 0.92796(18) 0.1010(13) Uani 1 1 d D . .
O61 O 0.7557(3) 0.7598(2) 0.94988(15) 0.0616(8) Uani 1 1 d D . .
C62 C 0.1432(10) 0.5974(9) 0.4737(5) 0.052(2) Uiso 0.510(4) 1 d PDU B 1
H62A H 0.1222 0.6758 0.4902 0.078 Uiso 0.510(4) 1 calc PR B 1
H62B H 0.1521 0.5470 0.5148 0.078 Uiso 0.510(4) 1 calc PR B 1
H62C H 0.0700 0.5459 0.4346 0.078 Uiso 0.510(4) 1 calc PR B 1
N63 N 0.2724(8) 0.6331(6) 0.4460(4) 0.0459(18) Uiso 0.510(4) 1 d PDU B 1
O64 O 0.2698(6) 0.6780(6) 0.3896(3) 0.0531(14) Uiso 0.510(4) 1 d PDU B 1
O65 O 0.3663(9) 0.6089(10) 0.4836(4) 0.0602(18) Uiso 0.510(4) 1 d PDU B 1
C62A C 0.1027(15) 0.5756(15) 0.4783(8) 0.034(4) Uiso 0.230(6) 1 d PDU C 2
H62D H 0.0330 0.6138 0.4568 0.052 Uiso 0.230(6) 1 calc PR C 2
H62E H 0.1176 0.5917 0.5317 0.052 Uiso 0.230(6) 1 calc PR C 2
H62F H 0.0725 0.4825 0.4631 0.052 Uiso 0.230(6) 1 calc PR C 2
N63A N 0.2300(13) 0.6340(11) 0.4530(6) 0.026(3) Uiso 0.230(6) 1 d PDU C 2
O64A O 0.1964(17) 0.6850(16) 0.4009(7) 0.052(5) Uiso 0.230(6) 1 d PDU C 2
O65A O 0.3361(15) 0.6366(16) 0.4935(8) 0.071(5) Uiso 0.230(6) 1 d PDU C 2
C66 C 0.2388(11) 0.6045(11) 0.4744(7) 0.033(3) Uiso 0.260(5) 1 d PDU D 3
H66A H 0.2308 0.6483 0.5211 0.040 Uiso 0.260(5) 1 calc PR D 3
H66B H 0.1635 0.5232 0.4618 0.040 Uiso 0.260(5) 1 calc PR D 3
Cl67 Cl 0.3986(4) 0.5710(4) 0.48328(18) 0.0422(11) Uiso 0.260(5) 1 d PDU D 3
Cl68 Cl 0.2307(6) 0.7064(5) 0.4032(2) 0.0425(12) Uiso 0.260(5) 1 d PDU D 3
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0270
0.00 0.00 1.00 0.0410
-1.00 0.00 0.00 0.0520
1.00 0.00 0.00 0.1350
-1.00 2.00 0.00 0.3540
1.00 -2.00 0.00 0.4280
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
C15 Fe1 C9 107.62(12) . . ?
C15 Fe1 C14 40.49(17) . . ?
C9 Fe1 C14 117.82(13) . . ?
C15 Fe1 C16 40.61(15) . . ?
C9 Fe1 C16 128.38(12) . . ?
C14 Fe1 C16 67.92(15) . . ?
C15 Fe1 C10 116.08(14) . . ?
C9 Fe1 C10 41.29(9) . . ?
C14 Fe1 C10 150.23(15) . . ?
C16 Fe1 C10 106.62(12) . . ?
C15 Fe1 C13 129.34(13) . . ?
C9 Fe1 C13 40.91(9) . . ?
C14 Fe1 C13 109.26(13) . . ?
C16 Fe1 C13 167.34(12) . . ?
C10 Fe1 C13 69.33(10) . . ?
C15 Fe1 C17 67.62(14) . . ?
C9 Fe1 C17 167.11(12) . . ?
C14 Fe1 C17 67.00(14) . . ?
C16 Fe1 C17 40.34(13) . . ?
C10 Fe1 C17 128.73(12) . . ?
C13 Fe1 C17 151.23(12) . . ?
C15 Fe1 C11 149.55(15) . . ?
C9 Fe1 C11 68.29(10) . . ?
C14 Fe1 C11 168.59(16) . . ?
C16 Fe1 C11 116.86(13) . . ?
C10 Fe1 C11 40.55(10) . . ?
C13 Fe1 C11 68.40(10) . . ?
C17 Fe1 C11 109.30(12) . . ?
C15 Fe1 C18 67.58(15) . . ?
C9 Fe1 C18 151.51(13) . . ?
C14 Fe1 C18 40.04(16) . . ?
C16 Fe1 C18 67.34(13) . . ?
C10 Fe1 C18 166.89(13) . . ?
C13 Fe1 C18 119.07(12) . . ?
C17 Fe1 C18 39.33(13) . . ?
C11 Fe1 C18 130.40(13) . . ?
C15 Fe1 C12 168.19(15) . . ?
C9 Fe1 C12 68.02(10) . . ?
C14 Fe1 C12 130.70(15) . . ?
C16 Fe1 C12 150.63(13) . . ?
C10 Fe1 C12 68.48(10) . . ?
C13 Fe1 C12 40.33(10) . . ?
C17 Fe1 C12 118.99(12) . . ?
C11 Fe1 C12 40.49(10) . . ?
C18 Fe1 C12 110.63(13) . . ?
C32 Fe2 C27 125.81(12) . . ?
C32 Fe2 C31 105.79(13) . . ?
C27 Fe2 C31 41.03(10) . . ?
C32 Fe2 C35 68.31(14) . . ?
C27 Fe2 C35 158.00(12) . . ?
C31 Fe2 C35 159.33(12) . . ?
C32 Fe2 C30 117.87(13) . . ?
C27 Fe2 C30 68.56(10) . . ?
C31 Fe2 C30 40.88(10) . . ?
C35 Fe2 C30 122.83(12) . . ?
C32 Fe2 C33 40.71(13) . . ?
C27 Fe2 C33 110.18(11) . . ?
C31 Fe2 C33 121.07(13) . . ?
C35 Fe2 C33 68.22(14) . . ?
C30 Fe2 C33 154.48(14) . . ?
C32 Fe2 C36 40.55(13) . . ?
C27 Fe2 C36 161.03(12) . . ?
C31 Fe2 C36 122.31(12) . . ?
C35 Fe2 C36 40.51(13) . . ?
C30 Fe2 C36 104.37(12) . . ?
C33 Fe2 C36 68.19(12) . . ?
C32 Fe2 C29 152.89(12) . . ?
C27 Fe2 C29 68.37(10) . . ?
C31 Fe2 C29 68.72(11) . . ?
C35 Fe2 C29 106.99(12) . . ?
C30 Fe2 C29 40.63(11) . . ?
C33 Fe2 C29 164.50(13) . . ?
C36 Fe2 C29 118.46(12) . . ?
C32 Fe2 C34 68.25(14) . . ?
C27 Fe2 C34 123.89(11) . . ?
C31 Fe2 C34 157.64(12) . . ?
C35 Fe2 C34 40.50(13) . . ?
C30 Fe2 C34 161.27(13) . . ?
C33 Fe2 C34 40.48(14) . . ?
C36 Fe2 C34 68.04(13) . . ?
C29 Fe2 C34 126.50(13) . . ?
C32 Fe2 C28 164.27(12) . . ?
C27 Fe2 C28 40.87(10) . . ?
C31 Fe2 C28 69.15(11) . . ?
C35 Fe2 C28 121.63(12) . . ?
C30 Fe2 C28 68.70(11) . . ?
C33 Fe2 C28 128.14(11) . . ?
C36 Fe2 C28 154.78(12) . . ?
C29 Fe2 C28 40.69(10) . . ?
C34 Fe2 C28 110.44(12) . . ?
C50 Fe3 C53A 50.1(7) . . ?
C50 Fe3 C53 68.8(6) . . ?
C50 Fe3 C45 118.9(4) . . ?
C53 Fe3 C45 164.0(5) . . ?
C50 Fe3 C54 40.4(4) . . ?
C53 Fe3 C54 41.3(5) . . ?
C45 Fe3 C54 153.1(5) . . ?
C53A Fe3 C50A 68.2(6) . . ?
C53A Fe3 C51A 68.1(7) . . ?
C50A Fe3 C51A 40.3(3) . . ?
C50 Fe3 C49 109.4(4) . . ?
C53 Fe3 C49 153.1(4) . . ?
C45 Fe3 C49 41.23(10) . . ?
C54 Fe3 C49 119.5(5) . . ?
C50 Fe3 C48 130.1(6) . . ?
C53 Fe3 C48 118.7(5) . . ?
C45 Fe3 C48 68.54(10) . . ?
C54 Fe3 C48 109.7(6) . . ?
C49 Fe3 C48 40.76(10) . . ?
C50 Fe3 C46 151.3(6) . . ?
C53 Fe3 C46 125.6(5) . . ?
C45 Fe3 C46 41.10(9) . . ?
C54 Fe3 C46 165.4(5) . . ?
C49 Fe3 C46 69.53(10) . . ?
C48 Fe3 C46 68.79(11) . . ?
C53A Fe3 C54A 40.7(4) . . ?
C50A Fe3 C54A 40.6(3) . . ?
C51A Fe3 C54A 68.1(4) . . ?
C50 Fe3 C47 167.4(7) . . ?
C53 Fe3 C47 107.1(6) . . ?
C45 Fe3 C47 68.39(10) . . ?
C54 Fe3 C47 128.8(6) . . ?
C49 Fe3 C47 68.60(11) . . ?
C48 Fe3 C47 40.42(11) . . ?
C46 Fe3 C47 40.80(10) . . ?
C5 O4 B19 125.44(19) . . ?
O4 C5 C6 120.4(2) . . ?
O4 C5 C42 118.8(2) . . ?
C6 C5 C42 120.8(2) . . ?
C5 C6 C23 119.4(2) . . ?
C5 C6 C7 120.0(2) . . ?
C23 C6 C7 120.6(2) . . ?
N8 C7 C6 122.4(2) . . ?
N8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 N8 C9 119.0(2) . . ?
C7 N8 B19 121.09(19) . . ?
C9 N8 B19 119.65(18) . . ?
C13 C9 N8 124.2(2) . . ?
C13 C9 C10 108.7(2) . . ?
N8 C9 C10 127.0(2) . . ?
C13 C9 Fe1 70.26(13) . . ?
N8 C9 Fe1 128.53(17) . . ?
C10 C9 Fe1 69.63(13) . . ?
C11 C10 C9 107.0(2) . . ?
C11 C10 Fe1 70.29(14) . . ?
C9 C10 Fe1 69.08(13) . . ?
C11 C10 H10 126.5 . . ?
C9 C10 H10 126.5 . . ?
Fe1 C10 H10 125.7 . . ?
C10 C11 C12 108.5(2) . . ?
C10 C11 Fe1 69.16(14) . . ?
C12 C11 Fe1 70.07(15) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Fe1 C11 H11 126.6 . . ?
C13 C12 C11 108.5(2) . . ?
C13 C12 Fe1 69.39(14) . . ?
C11 C12 Fe1 69.44(15) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
Fe1 C12 H12 127.0 . . ?
C12 C13 C9 107.2(2) . . ?
C12 C13 Fe1 70.28(14) . . ?
C9 C13 Fe1 68.83(13) . . ?
C12 C13 H13 126.4 . . ?
C9 C13 H13 126.4 . . ?
Fe1 C13 H13 126.1 . . ?
C18 C14 C15 108.1(3) . . ?
C18 C14 Fe1 70.84(19) . . ?
C15 C14 Fe1 69.49(19) . . ?
C18 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Fe1 C14 H14 125.3 . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 Fe1 70.0(2) . . ?
C16 C15 Fe1 70.03(18) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 H15 126.1 . . ?
Fe1 C15 H15 125.4 . . ?
C17 C16 C15 107.2(3) . . ?
C17 C16 Fe1 70.38(17) . . ?
C15 C16 Fe1 69.36(19) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
Fe1 C16 H16 125.4 . . ?
C18 C17 C16 108.8(3) . . ?
C18 C17 Fe1 70.57(17) . . ?
C16 C17 Fe1 69.28(17) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
Fe1 C17 H17 126.1 . . ?
C17 C18 C14 108.2(3) . . ?
C17 C18 Fe1 70.10(17) . . ?
C14 C18 Fe1 69.12(18) . . ?
C17 C18 H18 125.9 . . ?
C14 C18 H18 125.9 . . ?
Fe1 C18 H18 126.5 . . ?
F20 B19 F21 111.4(2) . . ?
F20 B19 O4 108.5(2) . . ?
F21 B19 O4 108.3(2) . . ?
F20 B19 N8 109.9(2) . . ?
F21 B19 N8 108.8(2) . . ?
O4 B19 N8 109.95(19) . . ?
C23 O22 B37 124.69(19) . . ?
O22 C23 C24 120.4(2) . . ?
O22 C23 C6 118.8(2) . . ?
C24 C23 C6 120.7(2) . . ?
C23 C24 C41 119.0(2) . . ?
C23 C24 C25 120.0(2) . . ?
C41 C24 C25 121.0(2) . . ?
N26 C25 C24 122.0(2) . . ?
N26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 N26 C27 117.7(2) . . ?
C25 N26 B37 121.13(19) . . ?
C27 N26 B37 120.78(19) . . ?
C31 C27 C28 109.0(2) . . ?
C31 C27 N26 127.1(2) . . ?
C28 C27 N26 123.7(2) . . ?
C31 C27 Fe2 69.63(14) . . ?
C28 C27 Fe2 70.48(13) . . ?
N26 C27 Fe2 130.03(17) . . ?
C29 C28 C27 106.8(2) . . ?
C29 C28 Fe2 69.28(15) . . ?
C27 C28 Fe2 68.65(14) . . ?
C29 C28 H28 126.6 . . ?
C27 C28 H28 126.6 . . ?
Fe2 C28 H28 127.0 . . ?
C30 C29 C28 108.6(2) . . ?
C30 C29 Fe2 69.30(15) . . ?
C28 C29 Fe2 70.03(14) . . ?
C30 C29 H29 125.7 . . ?
C28 C29 H29 125.7 . . ?
Fe2 C29 H29 126.5 . . ?
C29 C30 C31 108.5(2) . . ?
C29 C30 Fe2 70.07(15) . . ?
C31 C30 Fe2 69.54(14) . . ?
C29 C30 H30 125.8 . . ?
C31 C30 H30 125.8 . . ?
Fe2 C30 H30 126.2 . . ?
C30 C31 C27 107.2(2) . . ?
C30 C31 Fe2 69.58(14) . . ?
C27 C31 Fe2 69.34(14) . . ?
C30 C31 H31 126.4 . . ?
C27 C31 H31 126.4 . . ?
Fe2 C31 H31 126.2 . . ?
C36 C32 C33 108.0(3) . . ?
C36 C32 Fe2 70.06(17) . . ?
C33 C32 Fe2 69.93(17) . . ?
C36 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
Fe2 C32 H32 125.6 . . ?
C34 C33 C32 107.9(3) . . ?
C34 C33 Fe2 70.08(17) . . ?
C32 C33 Fe2 69.35(17) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
Fe2 C33 H33 126.1 . . ?
C35 C34 C33 107.9(3) . . ?
C35 C34 Fe2 69.33(17) . . ?
C33 C34 Fe2 69.44(17) . . ?
C35 C34 H34 126.1 . . ?
C33 C34 H34 126.1 . . ?
Fe2 C34 H34 126.7 . . ?
C36 C35 C34 108.1(3) . . ?
C36 C35 Fe2 69.89(16) . . ?
C34 C35 Fe2 70.17(17) . . ?
C36 C35 H35 125.9 . . ?
C34 C35 H35 125.9 . . ?
Fe2 C35 H35 125.6 . . ?
C32 C36 C35 108.1(3) . . ?
C32 C36 Fe2 69.39(17) . . ?
C35 C36 Fe2 69.60(16) . . ?
C32 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
Fe2 C36 H36 126.6 . . ?
F38 B37 F39 110.5(2) . . ?
F38 B37 O22 108.4(2) . . ?
F39 B37 O22 109.3(2) . . ?
F38 B37 N26 110.8(2) . . ?
F39 B37 N26 108.4(2) . . ?
O22 B37 N26 109.43(19) . . ?
C41 O40 B55 125.1(2) . . ?
O40 C41 C42 120.5(2) . . ?
O40 C41 C24 118.2(2) . . ?
C42 C41 C24 121.3(2) . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 C5 118.7(2) . . ?
C43 C42 C5 121.4(2) . . ?
N44 C43 C42 122.3(2) . . ?
N44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 N44 C45 120.4(2) . . ?
C43 N44 B55 120.4(2) . . ?
C45 N44 B55 119.07(19) . . ?
N44 C45 C46 126.8(2) . . ?
N44 C45 C49 124.3(2) . . ?
C46 C45 C49 108.8(2) . . ?
N44 C45 Fe3 126.75(17) . . ?
C46 C45 Fe3 69.98(14) . . ?
C49 C45 Fe3 69.73(14) . . ?
C47 C46 C45 106.8(2) . . ?
C47 C46 Fe3 69.88(14) . . ?
C45 C46 Fe3 68.92(13) . . ?
C47 C46 H46 126.6 . . ?
C45 C46 H46 126.6 . . ?
Fe3 C46 H46 126.2 . . ?
C48 C47 C46 108.7(2) . . ?
C48 C47 Fe3 69.48(15) . . ?
C46 C47 Fe3 69.33(14) . . ?
C48 C47 H47 125.7 . . ?
C46 C47 H47 125.7 . . ?
Fe3 C47 H47 127.1 . . ?
C47 C48 C49 108.7(2) . . ?
C47 C48 Fe3 70.10(14) . . ?
C49 C48 Fe3 69.47(14) . . ?
C47 C48 H48 125.6 . . ?
C49 C48 H48 125.6 . . ?
Fe3 C48 H48 126.4 . . ?
C48 C49 C45 107.0(2) . . ?
C48 C49 Fe3 69.78(15) . . ?
C45 C49 Fe3 69.05(14) . . ?
C48 C49 H49 126.5 . . ?
C45 C49 H49 126.5 . . ?
Fe3 C49 H49 126.2 . . ?
C54 C50 C51 108.7(8) . . ?
C54 C50 Fe3 69.9(12) . . ?
C51 C50 Fe3 70.9(6) . . ?
C54 C50 H50 125.7 . . ?
C51 C50 H50 125.6 . . ?
Fe3 C50 H50 125.2 . . ?
C52 C51 C50 108.3(8) . . ?
C52 C51 Fe3 70.4(7) . . ?
C50 C51 Fe3 68.6(6) . . ?
C52 C51 H51 125.8 . . ?
C50 C51 H51 125.8 . . ?
Fe3 C51 H51 126.7 . . ?
C51 C52 C53 107.4(8) . . ?
C51 C52 Fe3 69.6(7) . . ?
C53 C52 Fe3 67.4(11) . . ?
C51 C52 H52 126.3 . . ?
C53 C52 H52 126.3 . . ?
Fe3 C52 H52 128.2 . . ?
C54 C53 C52 108.0(9) . . ?
C54 C53 Fe3 70.1(13) . . ?
C52 C53 Fe3 71.7(10) . . ?
C54 C53 H53 126.0 . . ?
C52 C53 H53 126.0 . . ?
Fe3 C53 H53 123.9 . . ?
C50 C54 C53 107.5(9) . . ?
C50 C54 Fe3 69.7(11) . . ?
C53 C54 Fe3 68.6(13) . . ?
C50 C54 H54 126.3 . . ?
C53 C54 H54 126.3 . . ?
Fe3 C54 H54 127.0 . . ?
C51A C50A C54A 108.4(8) . . ?
C51A C50A Fe3 69.8(6) . . ?
C54A C50A Fe3 70.1(8) . . ?
C51A C50A H50A 125.8 . . ?
C54A C50A H50A 125.8 . . ?
Fe3 C50A H50A 125.9 . . ?
C50A C51A C52A 109.2(8) . . ?
C50A C51A Fe3 69.9(6) . . ?
C52A C51A Fe3 71.9(12) . . ?
C50A C51A H51A 125.4 . . ?
C52A C51A H51A 125.4 . . ?
Fe3 C51A H51A 124.4 . . ?
C51A C52A C53A 106.5(9) . . ?
C51A C52A Fe3 68.0(10) . . ?
C53A C52A Fe3 67.6(14) . . ?
C51A C52A H52A 126.8 . . ?
C53A C52A H52A 126.7 . . ?
Fe3 C52A H52A 129.1 . . ?
C54A C53A C52A 108.7(9) . . ?
C54A C53A Fe3 70.3(12) . . ?
C52A C53A Fe3 71.8(13) . . ?
C54A C53A H53A 125.7 . . ?
C52A C53A H53A 125.7 . . ?
Fe3 C53A H53A 123.9 . . ?
C50A C54A C53A 107.1(8) . . ?
C50A C54A Fe3 69.3(8) . . ?
C53A C54A Fe3 69.0(13) . . ?
C50A C54A H54A 126.4 . . ?
C53A C54A H54A 126.5 . . ?
Fe3 C54A H54A 126.8 . . ?
F57 B55 F56 112.5(2) . . ?
F57 B55 O40 107.6(2) . . ?
F56 B55 O40 109.9(2) . . ?
F57 B55 N44 110.6(2) . . ?
F56 B55 N44 107.2(2) . . ?
O40 B55 N44 108.98(19) . . ?
N59 C58 H58A 109.5 . . ?
N59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O60 N59 O61 124.1(4) . . ?
O60 N59 C58 120.4(4) . . ?
O61 N59 C58 115.5(3) . . ?
O64 N63 O65 128.8(8) . . ?
O64 N63 C62 116.4(7) . . ?
O65 N63 C62 114.7(7) . . ?
N63A C62A H62D 109.5 . . ?
N63A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
N63A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O64A N63A O65A 137.4(15) . . ?
O64A N63A C62A 104.3(11) . . ?
O65A N63A C62A 117.0(12) . . ?
Cl67 C66 Cl68 107.8(7) . . ?
Cl67 C66 H66A 110.1 . . ?
Cl68 C66 H66A 110.1 . . ?
Cl67 C66 H66B 110.1 . . ?
Cl68 C66 H66B 110.1 . . ?
H66A C66 H66B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C15 2.027(3) . ?
Fe1 C9 2.030(2) . ?
Fe1 C14 2.034(3) . ?
Fe1 C16 2.036(3) . ?
Fe1 C10 2.037(2) . ?
Fe1 C13 2.049(2) . ?
Fe1 C17 2.050(3) . ?
Fe1 C11 2.052(3) . ?
Fe1 C18 2.056(3) . ?
Fe1 C12 2.061(3) . ?
Fe2 C32 2.028(3) . ?
Fe2 C27 2.029(2) . ?
Fe2 C31 2.033(3) . ?
Fe2 C35 2.033(3) . ?
Fe2 C30 2.033(3) . ?
Fe2 C33 2.036(3) . ?
Fe2 C36 2.037(3) . ?
Fe2 C29 2.044(3) . ?
Fe2 C34 2.045(3) . ?
Fe2 C28 2.053(3) . ?
Fe3 C50 2.024(12) . ?
Fe3 C53A 2.03(3) . ?
Fe3 C53 2.01(2) . ?
Fe3 C45 2.027(2) . ?
Fe3 C54 2.03(3) . ?
Fe3 C50A 2.031(11) . ?
Fe3 C51A 2.030(12) . ?
Fe3 C49 2.036(3) . ?
Fe3 C48 2.040(3) . ?
Fe3 C46 2.041(2) . ?
Fe3 C54A 2.042(15) . ?
Fe3 C47 2.048(3) . ?
O4 C5 1.310(3) . ?
O4 B19 1.482(3) . ?
C5 C6 1.408(3) . ?
C5 C42 1.417(3) . ?
C6 C23 1.412(3) . ?
C6 C7 1.417(3) . ?
C7 N8 1.302(3) . ?
C7 H7 0.9500 . ?
N8 C9 1.427(3) . ?
N8 B19 1.584(3) . ?
C9 C13 1.425(3) . ?
C9 C10 1.434(3) . ?
C10 C11 1.417(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C18 1.400(5) . ?
C14 C15 1.405(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B19 F20 1.369(3) . ?
B19 F21 1.380(3) . ?
O22 C23 1.318(3) . ?
O22 B37 1.476(3) . ?
C23 C24 1.406(3) . ?
C24 C41 1.415(3) . ?
C24 C25 1.418(3) . ?
C25 N26 1.307(3) . ?
C25 H25 0.9500 . ?
N26 C27 1.427(3) . ?
N26 B37 1.588(3) . ?
C27 C31 1.423(3) . ?
C27 C28 1.426(3) . ?
C28 C29 1.424(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.420(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.409(4) . ?
C32 C33 1.414(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.412(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.411(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
B37 F38 1.369(3) . ?
B37 F39 1.382(3) . ?
O40 C41 1.314(3) . ?
O40 B55 1.475(3) . ?
C41 C42 1.406(3) . ?
C42 C43 1.416(3) . ?
C43 N44 1.304(3) . ?
C43 H43 0.9500 . ?
N44 C45 1.426(3) . ?
N44 B55 1.595(3) . ?
C45 C46 1.428(3) . ?
C45 C49 1.430(3) . ?
C46 C47 1.425(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.419(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C54 1.400(11) . ?
C50 C51 1.411(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.408(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.422(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.424(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C50A C51A 1.400(10) . ?
C50A C54A 1.413(9) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.408(11) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.426(11) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.416(10) . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
B55 F57 1.364(3) . ?
B55 F56 1.376(4) . ?
C58 N59 1.473(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N59 O60 1.185(4) . ?
N59 O61 1.222(4) . ?
C62 N63 1.482(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N63 O64 1.189(7) . ?
N63 O65 1.214(9) . ?
C62A N63A 1.471(13) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
N63A O64A 1.204(12) . ?
N63A O65A 1.230(12) . ?
C66 Cl67 1.792(10) . ?
C66 Cl68 1.794(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
