#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:31:46 +0300 (Fri, 05 May 2023) $
#$Revision: 283498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246624.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_7246624
loop_
_publ_author_name
'Nakanishi, Takumi'
'Hori, Yuta'
'Shigeta, Yasuteru'
'Sato, Hiroyasu'
'Wu, Shu-Qi'
'Kiyanagi, Ryoji'
'Munakata, Koji'
'Ohhara, Takashi'
'Sato, Osamu'
_publ_section_title
;
 Observation of proton-transfer-coupled spin transition by single-crystal
 neutron-diffraction measurement.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              12394
_journal_page_last               12400
_journal_paper_doi               10.1039/d3cp00527e
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C38 H32 Fe N8 O4, 2(C3 F6 N O4 S2)'
_chemical_formula_sum            'C44 H32 F12 Fe N10 O12 S4'
_chemical_formula_weight         1304.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-02-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.356(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0591(6)
_cell_length_b                   17.8559(4)
_cell_length_c                   18.1668(7)
_cell_measurement_reflns_used    13543
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      30.4490
_cell_measurement_theta_min      2.4550
_cell_volume                     4914.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  68.00   0.50   21.64    --  -15.90  45.00  30.00   80
  2  ω    -99.00 -48.00   0.50   21.64    --  -15.90  45.00 150.00  102
  3  ω     46.00  73.00   0.50   21.64    --  -15.90  45.00 150.00   54
  4  ω   -105.00   6.00   0.50   21.64    --  -15.90  45.00  30.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23307
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blackish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         8807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0586P)²+8.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8057
_reflns_number_total             8807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp00527e2.cif
_cod_data_source_block           FePy3OMe_HFDF_123K_Xray
_cod_depositor_comments
'Adding full bibliography for 7246623--7246626.cif.'
_cod_original_cell_volume        4914.9(3)
_cod_database_code               7246624
_shelx_shelxl_version_number     2018/3
_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_max   0.924
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H2), N4(H1), C18(H3), C19(H38), C1(H19), C4(H16), C26(H30), C20(H37),
 C22(H35), C21(H36), C15(H5A), C2(H18), C11(H14), C16(H4), C14(H6), C36(H21),
 C8(H11), C3(H17), C32(H25), C10(H13), C28(H32), C27(H31), C33(H24), C9(H12),
 C29(H33), C34(H23)
2.b Idealised Me refined as rotating group:
 C37(H8A,H8B,H8C), C38(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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
Fe1 Fe 0.22861(2) 0.30853(2) 0.42751(2) 0.01801(10) Uani 1 1 d . . . . .
S1 S 0.37179(4) 0.44918(4) 0.81864(4) 0.02383(15) Uani 1 1 d . . . . .
S2 S 0.52075(4) 0.38533(4) 0.93854(4) 0.02744(16) Uani 1 1 d . . . . .
S4 S 0.90829(5) 0.29808(4) 0.92300(5) 0.03526(18) Uani 1 1 d . . . . .
S3 S 0.87621(5) 0.34250(4) 0.76739(5) 0.03600(19) Uani 1 1 d . . . . .
F5 F 0.61264(10) 0.43696(9) 0.86812(11) 0.0345(4) Uani 1 1 d . . . . .
F6 F 0.61383(11) 0.31565(10) 0.87869(11) 0.0373(4) Uani 1 1 d . . . . .
F1 F 0.45828(12) 0.49895(9) 0.74257(11) 0.0364(4) Uani 1 1 d . . . . .
F4 F 0.44837(11) 0.30526(9) 0.76201(11) 0.0362(4) Uani 1 1 d . . . . .
F3 F 0.52674(12) 0.37442(10) 0.72210(10) 0.0357(4) Uani 1 1 d . . . . .
F2 F 0.35460(11) 0.41890(12) 0.67091(10) 0.0426(4) Uani 1 1 d . . . . .
F11 F 0.92373(13) 0.41224(10) 1.01848(11) 0.0430(4) Uani 1 1 d . . . . .
O1 O 0.26361(11) 0.41313(10) 0.43218(11) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.19655(12) 0.33061(10) 0.51866(11) 0.0241(4) Uani 1 1 d . . . . .
O6 O 0.31777(12) 0.38513(11) 0.80867(13) 0.0313(4) Uani 1 1 d . . . . .
F12 F 0.79203(13) 0.39206(12) 0.92305(14) 0.0529(5) Uani 1 1 d . . . . .
O5 O 0.33033(13) 0.52072(12) 0.79663(13) 0.0353(5) Uani 1 1 d . . . . .
N6 N 0.10882(14) 0.32992(12) 0.36356(13) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.47757(14) 0.31552(12) 0.93465(13) 0.0355(5) Uani 1 1 d . . . . .
N5 N 0.21628(13) 0.29507(11) 0.31449(13) 0.0200(4) Uani 1 1 d . . . . .
F9 F 0.97625(15) 0.46108(12) 0.91047(13) 0.0562(6) Uani 1 1 d . . . . .
N2 N 0.34938(14) 0.29893(11) 0.49702(13) 0.0204(4) Uani 1 1 d . . . . .
O3 O 0.56818(14) 0.60270(11) 0.66192(15) 0.0424(6) Uani 1 1 d . . . . .
N1 N 0.23341(14) 0.20013(12) 0.44784(13) 0.0217(4) Uani 1 1 d . . . . .
F8 F 0.75641(15) 0.43243(14) 0.76434(14) 0.0688(7) Uani 1 1 d . . . . .
N7 N 0.06695(14) 0.35252(12) 0.40812(14) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.011116 0.366047 0.385197 0.029 Uiso 1 1 calc R U . . .
F10 F 0.8574(2) 0.51732(11) 0.89520(14) 0.0696(7) Uani 1 1 d . . . . .
O7 O 0.59516(15) 0.40532(15) 1.01388(13) 0.0473(6) Uani 1 1 d . . . . .
N4 N 0.53477(14) 0.27016(13) 0.60046(14) 0.0255(5) Uani 1 1 d . . . . .
H1 H 0.519802 0.304176 0.561242 0.031 Uiso 1 1 calc R U . . .
O4 O -0.12723(16) 0.45322(14) 0.52932(16) 0.0464(6) Uani 1 1 d . . . . .
N3 N 0.39867(14) 0.36350(12) 0.51975(13) 0.0228(5) Uani 1 1 d . . . . .
O9 O 0.96596(15) 0.34791(16) 0.78534(15) 0.0508(6) Uani 1 1 d . . . . .
O10 O 0.81160(15) 0.32806(16) 0.68491(15) 0.0543(7) Uani 1 1 d . . . . .
O11 O 1.00157(15) 0.30013(14) 0.95681(15) 0.0471(6) Uani 1 1 d . . . . .
F7 F 0.8617(2) 0.48720(13) 0.75048(15) 0.0799(8) Uani 1 1 d . . . . .
N9 N 0.45849(15) 0.45571(13) 0.90384(14) 0.0273(5) Uani 1 1 d . . . . .
C24 C 0.06936(16) 0.32760(14) 0.28281(16) 0.0224(5) Uani 1 1 d . . . . .
C23 C 0.13401(16) 0.31088(13) 0.25227(16) 0.0200(5) Uani 1 1 d . . . . .
N8 N -0.06333(15) 0.38719(14) 0.26516(16) 0.0325(5) Uani 1 1 d . . . . .
N10 N 0.85590(18) 0.28964(15) 0.82609(18) 0.0422(7) Uani 1 1 d . . . . .
O12 O 0.8713(2) 0.24897(14) 0.96075(19) 0.0628(8) Uani 1 1 d . . . . .
C30 C 0.11919(17) 0.35212(14) 0.49040(16) 0.0214(5) Uani 1 1 d . . . . .
C18 C 0.46267(17) 0.51107(14) 0.57130(16) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.500980 0.470116 0.597488 0.028 Uiso 1 1 calc R U . . .
C19 C 0.28083(17) 0.28003(14) 0.29423(17) 0.0232(5) Uani 1 1 d . . . . .
H38 H 0.337614 0.267309 0.337033 0.028 Uiso 1 1 calc R U . . .
C1 C 0.16717(18) 0.15110(16) 0.41265(17) 0.0268(6) Uani 1 1 d . . . . .
H19 H 0.109434 0.169421 0.378157 0.032 Uiso 1 1 calc R U . . .
C4 C 0.33310(18) 0.09752(15) 0.50891(17) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.391522 0.079628 0.541281 0.032 Uiso 1 1 calc R U . . .
C12 C 0.34355(17) 0.42122(14) 0.48275(15) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.31633(17) 0.17360(14) 0.49792(16) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.38196(16) 0.23392(14) 0.53171(15) 0.0210(5) Uani 1 1 d . . . . .
C7 C 0.47146(17) 0.22357(14) 0.59848(17) 0.0235(5) Uani 1 1 d . . . . .
C39 C 0.41889(18) 0.43444(16) 0.74668(16) 0.0271(6) Uani 1 1 d . . . . .
C26 C -0.07427(18) 0.30558(17) 0.15652(18) 0.0312(6) Uani 1 1 d . . . . .
H30 H -0.046883 0.271874 0.134939 0.037 Uiso 1 1 calc R U . . .
C20 C 0.26795(18) 0.28231(15) 0.21326(17) 0.0260(6) Uani 1 1 d . . . . .
H37 H 0.315116 0.270999 0.200999 0.031 Uiso 1 1 calc R U . . .
C13 C 0.37867(17) 0.49877(14) 0.50642(16) 0.0216(5) Uani 1 1 d . . . . .
C40 C 0.48902(18) 0.37173(14) 0.77276(16) 0.0239(5) Uani 1 1 d . . . . .
C25 C -0.02608(17) 0.34107(15) 0.23103(17) 0.0254(6) Uani 1 1 d . . . . .
C22 C 0.11799(17) 0.31539(14) 0.17033(17) 0.0248(6) Uani 1 1 d . . . . .
H35 H 0.060921 0.328115 0.128017 0.030 Uiso 1 1 calc R U . . .
C21 C 0.18631(18) 0.30109(15) 0.15084(17) 0.0266(6) Uani 1 1 d . . . . .
H36 H 0.176723 0.304245 0.095118 0.032 Uiso 1 1 calc R U . . .
C15 C 0.35163(19) 0.63100(15) 0.49346(18) 0.0309(6) Uani 1 1 d . . . . .
H5A H 0.313925 0.672121 0.466609 0.037 Uiso 1 1 calc R U . . .
C31 C 0.07952(18) 0.37922(14) 0.54344(17) 0.0261(6) Uani 1 1 d . . . . .
C41 C 0.56212(17) 0.37671(14) 0.86250(17) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.48971(18) 0.58381(16) 0.59722(18) 0.0288(6) Uani 1 1 d . . . . .
C2 C 0.17970(19) 0.07472(16) 0.42469(18) 0.0320(6) Uani 1 1 d . . . . .
H18 H 0.130961 0.041405 0.400508 0.038 Uiso 1 1 calc R U . . .
C11 C 0.61904(18) 0.26744(17) 0.65882(19) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.661034 0.301148 0.656687 0.039 Uiso 1 1 calc R U . . .
C16 C 0.43351(19) 0.64367(16) 0.55813(19) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.452044 0.693408 0.576389 0.040 Uiso 1 1 calc R U . . .
C14 C 0.32317(18) 0.55834(15) 0.46675(17) 0.0250(5) Uani 1 1 d . . . . .
H6 H 0.266342 0.549699 0.421824 0.030 Uiso 1 1 calc R U . . .
C36 C -0.00830(19) 0.40092(15) 0.50769(19) 0.0291(6) Uani 1 1 d . . . . .
H21 H -0.044347 0.396892 0.449531 0.035 Uiso 1 1 calc R U . . .
C8 C 0.49533(19) 0.17180(16) 0.66139(18) 0.0310(6) Uani 1 1 d . . . . .
H11 H 0.452522 0.138489 0.662614 0.037 Uiso 1 1 calc R U . . .
C44 C 0.87699(19) 0.39297(16) 0.93896(19) 0.0317(6) Uani 1 1 d . . . . .
C3 C 0.2631(2) 0.04768(16) 0.47180(18) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.273067 -0.004751 0.479127 0.039 Uiso 1 1 calc R U . . .
C37 C 0.62967(19) 0.54409(16) 0.70156(19) 0.0331(7) Uani 1 1 d . . . . .
H8A H 0.641242 0.517315 0.660467 0.050 Uiso 1 1 calc R U . . .
H8B H 0.605254 0.509222 0.727375 0.050 Uiso 1 1 calc R U . . .
H8C H 0.684902 0.565309 0.744181 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1325(2) 0.38394(16) 0.62825(18) 0.0309(6) Uani 1 1 d . . . . .
H25 H 0.192657 0.369222 0.652112 0.037 Uiso 1 1 calc R U . . .
C10 C 0.64445(19) 0.21656(17) 0.7210(2) 0.0367(7) Uani 1 1 d . . . . .
H13 H 0.704165 0.214002 0.762467 0.044 Uiso 1 1 calc R U . . .
C35 C -0.0429(2) 0.42880(17) 0.5585(2) 0.0357(7) Uani 1 1 d . . . . .
C28 C -0.20162(19) 0.36874(19) 0.1468(2) 0.0396(8) Uani 1 1 d . . . . .
H32 H -0.262714 0.380390 0.117699 0.048 Uiso 1 1 calc R U . . .
C27 C -0.1646(2) 0.3204(2) 0.1134(2) 0.0399(8) Uani 1 1 d . . . . .
H31 H -0.199856 0.297174 0.061438 0.048 Uiso 1 1 calc R U . . .
C43 C 0.8894(2) 0.45219(17) 0.8841(2) 0.0411(8) Uani 1 1 d . . . . .
C33 C 0.0966(2) 0.41033(18) 0.6777(2) 0.0397(7) Uani 1 1 d . . . . .
H24 H 0.132131 0.412569 0.736076 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5819(2) 0.16853(17) 0.7228(2) 0.0371(7) Uani 1 1 d . . . . .
H12 H 0.598448 0.133083 0.766418 0.045 Uiso 1 1 calc R U . . .
C29 C -0.1498(2) 0.40035(19) 0.2228(2) 0.0401(7) Uani 1 1 d . . . . .
H33 H -0.176543 0.432848 0.246142 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0101(2) 0.43340(19) 0.6435(2) 0.0429(8) Uani 1 1 d . . . . .
H23 H -0.013414 0.452510 0.678021 0.052 Uiso 1 1 calc R U . . .
C38 C -0.1849(2) 0.4439(2) 0.4435(2) 0.0441(8) Uani 1 1 d . . . . .
H27A H -0.161685 0.471445 0.411078 0.066 Uiso 1 1 calc R U . . .
H27B H -0.243521 0.463254 0.430873 0.066 Uiso 1 1 calc R U . . .
H27C H -0.189388 0.390593 0.429305 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8463(3) 0.43383(19) 0.7919(2) 0.0491(9) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 O2 88.28(8) . . ?
O1 Fe1 N5 92.63(8) . . ?
O1 Fe1 N1 161.69(8) . . ?
N6 Fe1 O1 93.25(8) . . ?
N6 Fe1 O2 80.68(8) . . ?
N6 Fe1 N5 79.35(9) . . ?
N6 Fe1 N1 104.92(9) . . ?
N5 Fe1 O2 160.04(8) . . ?
N2 Fe1 O1 80.66(8) . . ?
N2 Fe1 O2 95.42(8) . . ?
N2 Fe1 N6 172.92(9) . . ?
N2 Fe1 N5 104.41(9) . . ?
N2 Fe1 N1 81.06(9) . . ?
N1 Fe1 O2 92.42(8) . . ?
N1 Fe1 N5 92.90(9) . . ?
O6 S1 N9 116.29(12) . . ?
O6 S1 C39 105.22(13) . . ?
O5 S1 O6 118.31(12) . . ?
O5 S1 N9 109.23(13) . . ?
O5 S1 C39 104.54(13) . . ?
N9 S1 C39 100.88(12) . . ?
O8 S2 N9 115.89(13) . . ?
O8 S2 C41 104.97(13) . . ?
O7 S2 O8 118.55(15) . . ?
O7 S2 N9 108.94(14) . . ?
O7 S2 C41 105.41(13) . . ?
N9 S2 C41 100.86(12) . . ?
O11 S4 N10 115.75(16) . . ?
O11 S4 O12 117.63(17) . . ?
O11 S4 C44 104.90(14) . . ?
N10 S4 C44 102.00(14) . . ?
O12 S4 N10 109.25(17) . . ?
O12 S4 C44 105.42(15) . . ?
O9 S3 O10 119.32(16) . . ?
O9 S3 N10 115.83(16) . . ?
O9 S3 C42 106.10(18) . . ?
O10 S3 N10 107.47(17) . . ?
O10 S3 C42 104.58(16) . . ?
N10 S3 C42 101.36(16) . . ?
C12 O1 Fe1 110.50(15) . . ?
C30 O2 Fe1 111.21(16) . . ?
N7 N6 Fe1 114.39(16) . . ?
C24 N6 Fe1 123.03(18) . . ?
C24 N6 N7 122.5(2) . . ?
C23 N5 Fe1 114.32(16) . . ?
C19 N5 Fe1 126.91(18) . . ?
C19 N5 C23 118.4(2) . . ?
N3 N2 Fe1 117.35(16) . . ?
C6 N2 Fe1 119.84(17) . . ?
C6 N2 N3 122.1(2) . . ?
C17 O3 C37 117.4(2) . . ?
C1 N1 Fe1 127.01(19) . . ?
C1 N1 C5 118.7(2) . . ?
C5 N1 Fe1 114.03(16) . . ?
N6 N7 H2 123.3 . . ?
C30 N7 N6 113.5(2) . . ?
C30 N7 H2 123.3 . . ?
C7 N4 H1 118.2 . . ?
C11 N4 H1 118.2 . . ?
C11 N4 C7 123.6(2) . . ?
C35 O4 C38 117.8(2) . . ?
C12 N3 N2 107.5(2) . . ?
S2 N9 S1 119.23(15) . . ?
N6 C24 C23 109.9(2) . . ?
N6 C24 C25 124.0(2) . . ?
C23 C24 C25 126.1(2) . . ?
N5 C23 C24 113.1(2) . . ?
N5 C23 C22 121.4(2) . . ?
C22 C23 C24 125.4(2) . . ?
C29 N8 C25 118.1(3) . . ?
S4 N10 S3 120.73(17) . . ?
O2 C30 N7 120.0(2) . . ?
O2 C30 C31 123.2(2) . . ?
N7 C30 C31 116.9(2) . . ?
C13 C18 H3 120.4 . . ?
C17 C18 H3 120.4 . . ?
C17 C18 C13 119.2(2) . . ?
N5 C19 H38 118.8 . . ?
N5 C19 C20 122.5(2) . . ?
C20 C19 H38 118.8 . . ?
N1 C1 H19 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H19 118.8 . . ?
C5 C4 H16 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H16 120.5 . . ?
O1 C12 N3 123.5(2) . . ?
O1 C12 C13 118.4(2) . . ?
N3 C12 C13 118.1(2) . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 112.4(2) . . ?
C4 C5 C6 126.3(2) . . ?
N2 C6 C5 111.9(2) . . ?
N2 C6 C7 124.0(2) . . ?
C7 C6 C5 124.0(2) . . ?
N4 C7 C6 117.5(2) . . ?
N4 C7 C8 117.6(2) . . ?
C8 C7 C6 124.8(2) . . ?
F1 C39 S1 107.91(18) . . ?
F1 C39 C40 107.4(2) . . ?
F2 C39 S1 109.98(18) . . ?
F2 C39 F1 108.2(2) . . ?
F2 C39 C40 108.6(2) . . ?
C40 C39 S1 114.51(18) . . ?
C25 C26 H30 120.9 . . ?
C25 C26 C27 118.2(3) . . ?
C27 C26 H30 120.9 . . ?
C19 C20 H37 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H37 120.3 . . ?
C18 C13 C12 120.7(2) . . ?
C14 C13 C18 120.7(2) . . ?
C14 C13 C12 118.3(2) . . ?
F4 C40 F3 108.0(2) . . ?
F4 C40 C39 108.7(2) . . ?
F4 C40 C41 108.6(2) . . ?
F3 C40 C39 108.1(2) . . ?
F3 C40 C41 108.3(2) . . ?
C41 C40 C39 114.9(2) . . ?
N8 C25 C24 114.8(2) . . ?
N8 C25 C26 122.6(2) . . ?
C26 C25 C24 122.5(3) . . ?
C23 C22 H35 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C21 C22 H35 120.4 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H36 120.5 . . ?
C22 C21 H36 120.5 . . ?
C16 C15 H5A 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C14 C15 H5A 119.7 . . ?
C36 C31 C30 120.1(2) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C36 121.1(3) . . ?
F5 C41 S2 109.30(18) . . ?
F5 C41 C40 107.7(2) . . ?
F6 C41 S2 110.21(19) . . ?
F6 C41 F5 107.3(2) . . ?
F6 C41 C40 108.4(2) . . ?
C40 C41 S2 113.67(18) . . ?
O3 C17 C18 124.7(2) . . ?
O3 C17 C16 115.1(2) . . ?
C18 C17 C16 120.1(3) . . ?
C1 C2 H18 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H18 120.4 . . ?
N4 C11 H14 120.0 . . ?
N4 C11 C10 120.0(3) . . ?
C10 C11 H14 120.0 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H4 119.9 . . ?
C17 C16 H4 119.9 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H6 120.4 . . ?
C15 C14 H6 120.4 . . ?
C31 C36 H21 120.5 . . ?
C31 C36 C35 119.0(3) . . ?
C35 C36 H21 120.5 . . ?
C7 C8 H11 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H11 120.1 . . ?
F11 C44 S4 109.62(19) . . ?
F11 C44 F12 106.6(3) . . ?
F11 C44 C43 109.5(2) . . ?
F12 C44 S4 108.5(2) . . ?
F12 C44 C43 109.0(3) . . ?
C43 C44 S4 113.4(2) . . ?
C4 C3 H17 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H17 120.3 . . ?
O3 C37 H8A 109.5 . . ?
O3 C37 H8B 109.5 . . ?
O3 C37 H8C 109.5 . . ?
H8A C37 H8B 109.5 . . ?
H8A C37 H8C 109.5 . . ?
H8B C37 H8C 109.5 . . ?
C31 C32 H25 120.4 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H25 120.4 . . ?
C11 C10 H13 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C9 C10 H13 120.6 . . ?
O4 C35 C36 123.5(3) . . ?
O4 C35 C34 116.6(3) . . ?
C34 C35 C36 119.9(3) . . ?
C27 C28 H32 120.3 . . ?
C27 C28 C29 119.4(3) . . ?
C29 C28 H32 120.3 . . ?
C26 C27 H31 120.4 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H31 120.4 . . ?
F9 C43 C44 108.0(3) . . ?
F9 C43 C42 108.2(3) . . ?
F10 C43 F9 107.7(3) . . ?
F10 C43 C44 108.3(3) . . ?
F10 C43 C42 109.1(3) . . ?
C42 C43 C44 115.2(3) . . ?
C32 C33 H24 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H24 119.6 . . ?
C8 C9 H12 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H12 119.9 . . ?
N8 C29 C28 122.5(3) . . ?
N8 C29 H33 118.7 . . ?
C28 C29 H33 118.7 . . ?
C35 C34 H23 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H23 120.0 . . ?
O4 C38 H27A 109.5 . . ?
O4 C38 H27B 109.5 . . ?
O4 C38 H27C 109.5 . . ?
H27A C38 H27B 109.5 . . ?
H27A C38 H27C 109.5 . . ?
H27B C38 H27C 109.5 . . ?
F8 C42 S3 106.6(2) . . ?
F8 C42 C43 107.3(3) . . ?
F7 C42 S3 110.9(3) . . ?
F7 C42 F8 106.7(3) . . ?
F7 C42 C43 110.6(3) . . ?
C43 C42 S3 114.4(2) . . ?
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 O1 1.9508(18) . ?
Fe1 O2 2.0071(18) . ?
Fe1 N6 1.868(2) . ?
Fe1 N5 1.980(2) . ?
Fe1 N2 1.865(2) . ?
Fe1 N1 1.965(2) . ?
S1 O6 1.427(2) . ?
S1 O5 1.425(2) . ?
S1 N9 1.579(2) . ?
S1 C39 1.841(3) . ?
S2 O8 1.433(2) . ?
S2 O7 1.420(2) . ?
S2 N9 1.578(2) . ?
S2 C41 1.824(3) . ?
S4 O11 1.419(2) . ?
S4 N10 1.573(3) . ?
S4 O12 1.427(3) . ?
S4 C44 1.839(3) . ?
S3 O9 1.415(2) . ?
S3 O10 1.417(2) . ?
S3 N10 1.577(3) . ?
S3 C42 1.824(4) . ?
F5 C41 1.353(3) . ?
F6 C41 1.347(3) . ?
F1 C39 1.353(3) . ?
F4 C40 1.343(3) . ?
F3 C40 1.344(3) . ?
F2 C39 1.337(3) . ?
F11 C44 1.335(4) . ?
O1 C12 1.254(3) . ?
O2 C30 1.237(3) . ?
F12 C44 1.341(3) . ?
N6 N7 1.364(3) . ?
N6 C24 1.303(3) . ?
N5 C23 1.367(3) . ?
N5 C19 1.339(3) . ?
F9 C43 1.341(4) . ?
N2 N3 1.374(3) . ?
N2 C6 1.316(3) . ?
O3 C17 1.357(3) . ?
O3 C37 1.421(3) . ?
N1 C1 1.337(3) . ?
N1 C5 1.368(3) . ?
F8 C42 1.377(5) . ?
N7 H2 0.8800 . ?
N7 C30 1.343(3) . ?
F10 C43 1.338(4) . ?
N4 H1 0.8800 . ?
N4 C7 1.351(3) . ?
N4 C11 1.339(4) . ?
O4 C35 1.356(4) . ?
O4 C38 1.420(4) . ?
N3 C12 1.348(3) . ?
F7 C42 1.313(4) . ?
C24 C23 1.475(4) . ?
C24 C25 1.479(3) . ?
C23 C22 1.387(4) . ?
N8 C25 1.352(4) . ?
N8 C29 1.334(4) . ?
C30 C31 1.490(4) . ?
C18 H3 0.9500 . ?
C18 C13 1.392(4) . ?
C18 C17 1.386(4) . ?
C19 H38 0.9500 . ?
C19 C20 1.384(4) . ?
C1 H19 0.9500 . ?
C1 C2 1.382(4) . ?
C4 H16 0.9500 . ?
C4 C5 1.384(4) . ?
C4 C3 1.391(4) . ?
C12 C13 1.491(4) . ?
C5 C6 1.469(3) . ?
C6 C7 1.461(3) . ?
C7 C8 1.378(4) . ?
C39 C40 1.546(4) . ?
C26 H30 0.9500 . ?
C26 C25 1.374(4) . ?
C26 C27 1.396(4) . ?
C20 H37 0.9500 . ?
C20 C21 1.374(4) . ?
C13 C14 1.386(4) . ?
C40 C41 1.534(4) . ?
C22 H35 0.9500 . ?
C22 C21 1.389(4) . ?
C21 H36 0.9500 . ?
C15 H5A 0.9500 . ?
C15 C16 1.369(4) . ?
C15 C14 1.392(4) . ?
C31 C36 1.386(4) . ?
C31 C32 1.385(4) . ?
C17 C16 1.393(4) . ?
C2 H18 0.9500 . ?
C2 C3 1.367(4) . ?
C11 H14 0.9500 . ?
C11 C10 1.356(5) . ?
C16 H4 0.9500 . ?
C14 H6 0.9500 . ?
C36 H21 0.9500 . ?
C36 C35 1.396(4) . ?
C8 H11 0.9500 . ?
C8 C9 1.384(4) . ?
C44 C43 1.532(4) . ?
C3 H17 0.9500 . ?
C37 H8A 0.9800 . ?
C37 H8B 0.9800 . ?
C37 H8C 0.9800 . ?
C32 H25 0.9500 . ?
C32 C33 1.382(4) . ?
C10 H13 0.9500 . ?
C10 C9 1.381(5) . ?
C35 C34 1.387(5) . ?
C28 H32 0.9500 . ?
C28 C27 1.365(5) . ?
C28 C29 1.373(5) . ?
C27 H31 0.9500 . ?
C43 C42 1.525(5) . ?
C33 H24 0.9500 . ?
C33 C34 1.375(5) . ?
C9 H12 0.9500 . ?
C29 H33 0.9500 . ?
C34 H23 0.9500 . ?
C38 H27A 0.9800 . ?
C38 H27B 0.9800 . ?
C38 H27C 0.9800 . ?
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
Fe1 O1 C12 N3 7.8(3) . . . . ?
Fe1 O1 C12 C13 -169.16(17) . . . . ?
Fe1 O2 C30 N7 5.0(3) . . . . ?
Fe1 O2 C30 C31 -174.22(19) . . . . ?
Fe1 N6 N7 C30 -2.7(3) . . . . ?
Fe1 N6 C24 C23 -3.6(3) . . . . ?
Fe1 N6 C24 C25 177.23(19) . . . . ?
Fe1 N5 C23 C24 -5.6(3) . . . . ?
Fe1 N5 C23 C22 170.01(19) . . . . ?
Fe1 N5 C19 C20 -170.38(19) . . . . ?
Fe1 N2 N3 C12 -0.7(3) . . . . ?
Fe1 N2 C6 C5 9.4(3) . . . . ?
Fe1 N2 C6 C7 -168.02(19) . . . . ?
Fe1 N1 C1 C2 173.0(2) . . . . ?
Fe1 N1 C5 C4 -170.8(2) . . . . ?
Fe1 N1 C5 C6 5.5(3) . . . . ?
S1 C39 C40 F4 71.9(2) . . . . ?
S1 C39 C40 F3 -171.08(17) . . . . ?
S1 C39 C40 C41 -50.0(3) . . . . ?
S4 C44 C43 F9 -69.1(3) . . . . ?
S4 C44 C43 F10 174.5(2) . . . . ?
S4 C44 C43 C42 52.0(4) . . . . ?
F1 C39 C40 F4 -168.3(2) . . . . ?
F1 C39 C40 F3 -51.3(3) . . . . ?
F1 C39 C40 C41 69.8(3) . . . . ?
F4 C40 C41 S2 -70.0(2) . . . . ?
F4 C40 C41 F5 168.7(2) . . . . ?
F4 C40 C41 F6 52.9(3) . . . . ?
F3 C40 C41 S2 172.90(17) . . . . ?
F3 C40 C41 F5 51.6(3) . . . . ?
F3 C40 C41 F6 -64.2(3) . . . . ?
F2 C39 C40 F4 -51.4(3) . . . . ?
F2 C39 C40 F3 65.6(3) . . . . ?
F2 C39 C40 C41 -173.3(2) . . . . ?
F11 C44 C43 F9 53.6(3) . . . . ?
F11 C44 C43 F10 -62.8(3) . . . . ?
F11 C44 C43 C42 174.7(3) . . . . ?
O1 Fe1 N6 N7 -83.73(17) . . . . ?
O1 Fe1 N6 C24 92.6(2) . . . . ?
O1 Fe1 N2 N3 3.54(17) . . . . ?
O1 Fe1 N2 C6 173.8(2) . . . . ?
O1 C12 C13 C18 170.1(2) . . . . ?
O1 C12 C13 C14 -4.9(3) . . . . ?
O2 Fe1 N6 N7 3.98(16) . . . . ?
O2 Fe1 N6 C24 -179.7(2) . . . . ?
O2 Fe1 N2 N3 -83.82(18) . . . . ?
O2 Fe1 N2 C6 86.4(2) . . . . ?
O2 C30 C31 C36 -178.5(2) . . . . ?
O2 C30 C31 C32 3.0(4) . . . . ?
O6 S1 N9 S2 47.7(2) . . . . ?
O6 S1 C39 F1 169.50(17) . . . . ?
O6 S1 C39 F2 51.6(2) . . . . ?
O6 S1 C39 C40 -70.9(2) . . . . ?
F12 C44 C43 F9 169.8(2) . . . . ?
F12 C44 C43 F10 53.4(3) . . . . ?
F12 C44 C43 C42 -69.1(4) . . . . ?
O5 S1 N9 S2 -175.23(15) . . . . ?
O5 S1 C39 F1 44.2(2) . . . . ?
O5 S1 C39 F2 -73.7(2) . . . . ?
O5 S1 C39 C40 163.73(19) . . . . ?
N6 N7 C30 O2 -1.8(3) . . . . ?
N6 N7 C30 C31 177.4(2) . . . . ?
N6 C24 C23 N5 5.8(3) . . . . ?
N6 C24 C23 C22 -169.6(2) . . . . ?
N6 C24 C25 N8 28.5(4) . . . . ?
N6 C24 C25 C26 -147.4(3) . . . . ?
O8 S2 N9 S1 -45.1(2) . . . . ?
O8 S2 C41 F5 -173.23(17) . . . . ?
O8 S2 C41 F6 -55.6(2) . . . . ?
O8 S2 C41 C40 66.4(2) . . . . ?
N5 Fe1 N6 N7 -175.80(18) . . . . ?
N5 Fe1 N6 C24 0.5(2) . . . . ?
N5 Fe1 N2 N3 93.86(18) . . . . ?
N5 Fe1 N2 C6 -95.9(2) . . . . ?
N5 C23 C22 C21 2.2(4) . . . . ?
N5 C19 C20 C21 0.4(4) . . . . ?
F9 C43 C42 S3 68.0(3) . . . . ?
F9 C43 C42 F8 -174.0(3) . . . . ?
F9 C43 C42 F7 -58.0(4) . . . . ?
N2 N3 C12 O1 -5.0(3) . . . . ?
N2 N3 C12 C13 172.0(2) . . . . ?
N2 C6 C7 N4 -30.6(4) . . . . ?
N2 C6 C7 C8 146.6(3) . . . . ?
O3 C17 C16 C15 -178.3(3) . . . . ?
N1 Fe1 N6 N7 94.01(18) . . . . ?
N1 Fe1 N6 C24 -89.7(2) . . . . ?
N1 Fe1 N2 N3 -175.42(19) . . . . ?
N1 Fe1 N2 C6 -5.16(19) . . . . ?
N1 C1 C2 C3 -2.3(4) . . . . ?
N1 C5 C6 N2 -9.3(3) . . . . ?
N1 C5 C6 C7 168.1(2) . . . . ?
N7 N6 C24 C23 172.5(2) . . . . ?
N7 N6 C24 C25 -6.7(4) . . . . ?
N7 C30 C31 C36 2.2(4) . . . . ?
N7 C30 C31 C32 -176.2(2) . . . . ?
F10 C43 C42 S3 -175.0(3) . . . . ?
F10 C43 C42 F8 -57.1(4) . . . . ?
F10 C43 C42 F7 58.9(4) . . . . ?
O7 S2 N9 S1 178.21(16) . . . . ?
O7 S2 C41 F5 -47.3(2) . . . . ?
O7 S2 C41 F6 70.3(2) . . . . ?
O7 S2 C41 C40 -167.72(19) . . . . ?
N4 C7 C8 C9 -0.9(4) . . . . ?
N4 C11 C10 C9 -0.4(4) . . . . ?
O4 C35 C34 C33 -179.4(3) . . . . ?
N3 N2 C6 C5 179.2(2) . . . . ?
N3 N2 C6 C7 1.8(4) . . . . ?
N3 C12 C13 C18 -7.0(4) . . . . ?
N3 C12 C13 C14 178.0(2) . . . . ?
O9 S3 N10 S4 51.1(2) . . . . ?
O9 S3 C42 F8 172.2(2) . . . . ?
O9 S3 C42 F7 56.4(3) . . . . ?
O9 S3 C42 C43 -69.5(3) . . . . ?
O10 S3 N10 S4 -172.57(18) . . . . ?
O10 S3 C42 F8 45.2(3) . . . . ?
O10 S3 C42 F7 -70.6(3) . . . . ?
O10 S3 C42 C43 163.5(3) . . . . ?
O11 S4 N10 S3 -50.2(2) . . . . ?
O11 S4 C44 F11 -52.4(2) . . . . ?
O11 S4 C44 F12 -168.5(2) . . . . ?
O11 S4 C44 C43 70.2(3) . . . . ?
N9 S1 C39 F1 -69.19(19) . . . . ?
N9 S1 C39 F2 172.94(19) . . . . ?
N9 S1 C39 C40 50.4(2) . . . . ?
N9 S2 C41 F5 66.00(19) . . . . ?
N9 S2 C41 F6 -176.36(18) . . . . ?
N9 S2 C41 C40 -54.4(2) . . . . ?
C24 N6 N7 C30 -179.0(2) . . . . ?
C24 C23 C22 C21 177.2(2) . . . . ?
C23 N5 C19 C20 2.2(4) . . . . ?
C23 C24 C25 N8 -150.5(2) . . . . ?
C23 C24 C25 C26 33.6(4) . . . . ?
C23 C22 C21 C20 0.4(4) . . . . ?
N10 S4 C44 F11 -173.5(2) . . . . ?
N10 S4 C44 F12 70.4(2) . . . . ?
N10 S4 C44 C43 -50.9(3) . . . . ?
N10 S3 C42 F8 -66.5(2) . . . . ?
N10 S3 C42 F7 177.8(3) . . . . ?
N10 S3 C42 C43 51.9(3) . . . . ?
O12 S4 N10 S3 174.28(19) . . . . ?
O12 S4 C44 F11 72.4(2) . . . . ?
O12 S4 C44 F12 -43.6(3) . . . . ?
O12 S4 C44 C43 -165.0(2) . . . . ?
C30 C31 C36 C35 -177.6(2) . . . . ?
C30 C31 C32 C33 178.8(3) . . . . ?
C18 C13 C14 C15 -1.2(4) . . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
C19 N5 C23 C24 -179.1(2) . . . . ?
C19 N5 C23 C22 -3.4(3) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C1 N1 C5 C4 3.5(4) . . . . ?
C1 N1 C5 C6 179.8(2) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C4 C5 C6 N2 166.8(3) . . . . ?
C4 C5 C6 C7 -15.8(4) . . . . ?
C12 C13 C14 C15 173.7(2) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C5 C6 C7 N4 152.3(2) . . . . ?
C5 C6 C7 C8 -30.5(4) . . . . ?
C6 N2 N3 C12 -170.7(2) . . . . ?
C6 C7 C8 C9 -178.1(3) . . . . ?
C7 N4 C11 C10 -1.0(4) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C39 S1 N9 S2 -65.49(18) . . . . ?
C39 C40 C41 S2 51.9(3) . . . . ?
C39 C40 C41 F5 -69.4(3) . . . . ?
C39 C40 C41 F6 174.9(2) . . . . ?
C13 C18 C17 O3 176.9(3) . . . . ?
C13 C18 C17 C16 -0.5(4) . . . . ?
C25 C24 C23 N5 -175.0(2) . . . . ?
C25 C24 C23 C22 9.5(4) . . . . ?
C25 N8 C29 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C31 C36 C35 O4 178.3(3) . . . . ?
C31 C36 C35 C34 -0.9(4) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C41 S2 N9 S1 67.61(18) . . . . ?
C17 C18 C13 C12 -173.4(2) . . . . ?
C17 C18 C13 C14 1.4(4) . . . . ?
C11 N4 C7 C6 179.0(2) . . . . ?
C11 N4 C7 C8 1.6(4) . . . . ?
C11 C10 C9 C8 1.0(5) . . . . ?
C16 C15 C14 C13 0.1(4) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C36 C35 C34 C33 -0.2(5) . . . . ?
C44 S4 N10 S3 63.1(2) . . . . ?
C44 C43 C42 S3 -53.0(4) . . . . ?
C44 C43 C42 F8 65.0(4) . . . . ?
C44 C43 C42 F7 -179.0(3) . . . . ?
C3 C4 C5 N1 -3.6(4) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C37 O3 C17 C18 5.3(4) . . . . ?
C37 O3 C17 C16 -177.1(3) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
C32 C33 C34 C35 1.4(5) . . . . ?
C27 C26 C25 C24 178.1(3) . . . . ?
C27 C26 C25 N8 2.6(4) . . . . ?
C27 C28 C29 N8 1.7(5) . . . . ?
C29 N8 C25 C24 -178.3(3) . . . . ?
C29 N8 C25 C26 -2.4(4) . . . . ?
C29 C28 C27 C26 -1.5(5) . . . . ?
C38 O4 C35 C36 5.5(4) . . . . ?
C38 O4 C35 C34 -175.3(3) . . . . ?
C42 S3 N10 S4 -63.2(2) . . . . ?
