#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:31:46 +0300 (Fri, 05 May 2023) $
#$Revision: 283498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246626.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_7246626
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   difmap
_audit_creation_date             2022-05-23
_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                 117.147(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.090(3)
_cell_length_b                   17.886(2)
_cell_length_c                   18.179(3)
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      83.3
_cell_measurement_theta_min      6.6
_cell_volume                     4944.7(14)
_computing_cell_refinement       'STARGazer (Ohhara, 2009)'
_computing_data_collection       'STARGazer (Ohhara, 2009)'
_computing_data_reduction        'STARGazer (Ohhara, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean '4 mm'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device
'single-crystal diffractometer SENJU at the BL18 in the MLF of the J-PARC'
_diffrn_measurement_device_type
'time-of-flight Laue-type single crystal neutron diffractometer'
_diffrn_measurement_method       'time-of-flight Laue method'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_av_unetI/netI     0.1602
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64073
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         50.805
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          4.5
_exptl_crystal_size_mid          3.5
_exptl_crystal_size_min          3.5
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         17488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0654
_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)+(0.0427P)²+29.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10845
_reflns_number_total             17488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp00527e2.cif
_cod_data_source_block           FePy3OMe_HFDF_130k_Neutron
_cod_depositor_comments
'Adding full bibliography for 7246623--7246626.cif.'
_cod_database_code               7246626
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.22919(6) 0.30862(5) 0.42738(6) 0.01169(18) Uani 1 1 d . . . . .
O1 O 0.26322(11) 0.41319(9) 0.43160(12) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.19736(11) 0.33046(10) 0.51855(11) 0.0168(3) Uani 1 1 d . . . . .
N6 N 0.10916(6) 0.32960(6) 0.36377(7) 0.0138(2) Uani 1 1 d . . . . .
N5 N 0.21720(7) 0.29549(6) 0.31468(7) 0.01310(19) Uani 1 1 d . . . . .
N2 N 0.34945(6) 0.29937(5) 0.49650(7) 0.0127(2) Uani 1 1 d . . . . .
O4 O 0.56786(14) 0.60281(11) 0.66245(16) 0.0337(6) Uani 1 1 d . . . . .
N1 N 0.23345(7) 0.20040(6) 0.44733(7) 0.0143(2) Uani 1 1 d . . . . .
N7 N 0.06724(7) 0.35218(6) 0.40812(7) 0.0168(2) Uani 1 1 d . . . . .
H2 H 0.0067(2) 0.3779(2) 0.3737(3) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.53484(7) 0.27061(6) 0.59960(8) 0.0185(2) Uani 1 1 d . . . . .
H1 H 0.5136(3) 0.3136(2) 0.5571(3) 0.0426(11) Uani 1 1 d . . . . .
O3 O -0.12645(17) 0.45320(16) 0.52978(19) 0.0373(6) Uani 1 1 d . . . . .
N3 N 0.39837(7) 0.36355(6) 0.51886(7) 0.0144(2) Uani 1 1 d . . . . .
C24 C 0.06992(9) 0.32742(8) 0.28275(10) 0.0138(3) Uani 1 1 d . . . . .
C23 C 0.13456(9) 0.31092(8) 0.25258(9) 0.0128(3) Uani 1 1 d . . . . .
N8 N -0.06276(7) 0.38725(7) 0.26528(9) 0.0241(3) Uani 1 1 d . . . . .
C30 C 0.11933(10) 0.35239(8) 0.49101(10) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.46259(10) 0.51086(8) 0.57126(10) 0.0152(3) Uani 1 1 d . . . . .
H3 H 0.5039(2) 0.46303(19) 0.6012(3) 0.0345(9) Uani 1 1 d . . . . .
C19 C 0.28177(10) 0.28019(9) 0.29472(10) 0.0159(3) Uani 1 1 d . . . . .
H38 H 0.3455(2) 0.2671(2) 0.3456(2) 0.0334(8) Uani 1 1 d . . . . .
C1 C 0.16687(10) 0.15196(9) 0.41196(11) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.1026(2) 0.1754(2) 0.3737(3) 0.0369(9) Uani 1 1 d . . . . .
C4 C 0.33299(11) 0.09743(8) 0.50873(11) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.4000(2) 0.0766(2) 0.5440(3) 0.0372(10) Uani 1 1 d . . . . .
C12 C 0.34409(10) 0.42148(8) 0.48255(10) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.31625(9) 0.17422(8) 0.49737(10) 0.0143(3) Uani 1 1 d . . . . .
C6 C 0.38203(9) 0.23403(8) 0.53115(10) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.47130(9) 0.22395(8) 0.59741(10) 0.0150(3) Uani 1 1 d . . . . .
C26 C -0.07383(10) 0.30534(10) 0.15631(11) 0.0215(3) Uani 1 1 d . . . . .
H30 H -0.0434(3) 0.2645(3) 0.1321(3) 0.0431(10) Uani 1 1 d . . . . .
C20 C 0.26884(11) 0.28204(9) 0.21317(11) 0.0188(3) Uani 1 1 d . . . . .
H37 H 0.3235(3) 0.2698(3) 0.2004(3) 0.0433(10) Uani 1 1 d . . . . .
C13 C 0.37859(9) 0.49866(8) 0.50608(10) 0.0135(3) Uani 1 1 d . . . . .
C25 C -0.02479(9) 0.34112(9) 0.23168(10) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.11848(10) 0.31547(9) 0.17037(10) 0.0166(3) Uani 1 1 d . . . . .
H35 H 0.0546(2) 0.3311(3) 0.1228(2) 0.0356(9) Uani 1 1 d . . . . .
C21 C 0.18701(11) 0.30120(9) 0.15043(11) 0.0191(3) Uani 1 1 d . . . . .
H36 H 0.1744(3) 0.3043(3) 0.0862(2) 0.0408(10) Uani 1 1 d . . . . .
C15 C 0.35057(11) 0.63139(9) 0.49337(12) 0.0214(4) Uani 1 1 d . . . . .
H5A H 0.3073(3) 0.6779(2) 0.4637(3) 0.0446(11) Uani 1 1 d . . . . .
C31 C 0.08044(11) 0.37906(9) 0.54350(10) 0.0172(3) Uani 1 1 d . . . . .
C17 C 0.48910(11) 0.58411(8) 0.59794(11) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.17865(11) 0.07501(9) 0.42386(12) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.1227(3) 0.0381(2) 0.3949(3) 0.0453(11) Uani 1 1 d . . . . .
C11 C 0.61894(10) 0.26814(10) 0.65785(12) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.6636(3) 0.3088(3) 0.6529(3) 0.0469(11) Uani 1 1 d . . . . .
C16 C 0.43333(11) 0.64427(9) 0.55908(12) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.4559(3) 0.7004(2) 0.5815(3) 0.0477(13) Uani 1 1 d . . . . .
C14 C 0.32231(10) 0.55871(8) 0.46646(11) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.2568(2) 0.5482(2) 0.4172(3) 0.0366(9) Uani 1 1 d . . . . .
C36 C -0.00822(11) 0.40113(9) 0.50768(12) 0.0207(3) Uani 1 1 d . . . . .
H21 H -0.0496(3) 0.3968(3) 0.4422(3) 0.0397(10) Uani 1 1 d . . . . .
C8 C 0.49512(11) 0.17155(9) 0.66099(11) 0.0219(4) Uani 1 1 d . . . . .
H11 H 0.4458(3) 0.1354(3) 0.6636(3) 0.0461(12) Uani 1 1 d . . . . .
C3 C 0.26322(12) 0.04748(9) 0.47177(12) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.2761(3) -0.0121(2) 0.4807(3) 0.0464(12) Uani 1 1 d . . . . .
C38 C 0.62925(11) 0.54441(10) 0.70178(13) 0.0252(4) Uani 1 1 d . . . . .
H8A H 0.6447(3) 0.5149(3) 0.6581(3) 0.0499(12) Uani 1 1 d . . . . .
H8B H 0.6050(3) 0.5046(3) 0.7308(3) 0.0472(11) Uani 1 1 d . . . . .
H8C H 0.6882(3) 0.5706(3) 0.7485(4) 0.0573(15) Uani 1 1 d . . . . .
C32 C 0.13367(12) 0.38367(10) 0.62863(11) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.2024(3) 0.3671(3) 0.6555(3) 0.0416(10) Uani 1 1 d . . . . .
C10 C 0.64513(11) 0.21620(10) 0.72054(13) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.7137(3) 0.2153(3) 0.7677(3) 0.0495(13) Uani 1 1 d . . . . .
C35 C -0.04286(13) 0.42877(11) 0.55835(13) 0.0270(4) Uani 1 1 d . . . . .
C28 C -0.20192(11) 0.36896(12) 0.14671(13) 0.0306(5) Uani 1 1 d . . . . .
H32 H -0.2715(3) 0.3819(3) 0.1161(3) 0.0547(14) Uani 1 1 d . . . . .
C27 C -0.16364(11) 0.31995(12) 0.11327(12) 0.0297(4) Uani 1 1 d . . . . .
H31 H -0.2025(3) 0.2933(3) 0.0538(3) 0.0531(13) Uani 1 1 d . . . . .
C33 C 0.09760(15) 0.41037(12) 0.67874(13) 0.0303(4) Uani 1 1 d . . . . .
H24 H 0.1380(4) 0.4132(3) 0.7449(3) 0.0551(13) Uani 1 1 d . . . . .
C9 C 0.58182(12) 0.16815(10) 0.72276(12) 0.0285(4) Uani 1 1 d . . . . .
H12 H 0.6002(3) 0.1276(3) 0.7728(3) 0.0572(15) Uani 1 1 d . . . . .
C29 C -0.14874(11) 0.40074(12) 0.22372(14) 0.0309(5) Uani 1 1 d . . . . .
H33 H -0.1766(3) 0.4379(3) 0.2528(4) 0.0574(14) Uani 1 1 d . . . . .
C34 C 0.00995(15) 0.43310(12) 0.64386(14) 0.0320(4) Uani 1 1 d . . . . .
H23 H -0.0192(4) 0.4539(4) 0.6820(3) 0.0574(14) Uani 1 1 d . . . . .
C37 C -0.18435(14) 0.44412(13) 0.44390(16) 0.0351(5) Uani 1 1 d . . . . .
H27A H -0.1605(4) 0.4741(3) 0.4056(4) 0.0522(12) Uani 1 1 d . . . . .
H27B H -0.2471(4) 0.4681(4) 0.4339(4) 0.0666(17) Uani 1 1 d . . . . .
H27C H -0.1926(4) 0.3847(3) 0.4263(4) 0.0570(14) Uani 1 1 d . . . . .
S1 S 0.3714(2) 0.4490(2) 0.8189(2) 0.0190(7) Uani 1 1 d . . . . .
S2 S 0.5206(2) 0.3858(2) 0.9385(2) 0.0224(7) Uani 1 1 d . . . . .
F5 F 0.61262(13) 0.43743(12) 0.86806(16) 0.0268(5) Uani 1 1 d . . . . .
F6 F 0.61433(14) 0.31613(13) 0.87850(17) 0.0293(5) Uani 1 1 d . . . . .
F1 F 0.45831(16) 0.49916(13) 0.74270(17) 0.0300(5) Uani 1 1 d . . . . .
F4 F 0.44927(15) 0.30527(12) 0.76227(16) 0.0288(5) Uani 1 1 d . . . . .
F3 F 0.52683(16) 0.37442(14) 0.72159(15) 0.0291(5) Uani 1 1 d . . . . .
F2 F 0.35493(16) 0.41928(17) 0.67108(15) 0.0363(6) Uani 1 1 d . . . . .
O6 O 0.31835(13) 0.38468(12) 0.80913(14) 0.0244(4) Uani 1 1 d . . . . .
O5 O 0.33049(14) 0.52053(12) 0.79733(15) 0.0275(5) Uani 1 1 d . . . . .
O8 O 0.47836(15) 0.31572(13) 0.93480(15) 0.0285(5) Uani 1 1 d . . . . .
O7 O 0.59530(16) 0.40526(17) 1.01396(15) 0.0391(6) Uani 1 1 d . . . . .
N9 N 0.45854(7) 0.45550(7) 0.90386(8) 0.0193(2) Uani 1 1 d . . . . .
C39 C 0.41949(11) 0.43482(10) 0.74679(10) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.48927(10) 0.37189(9) 0.77273(11) 0.0181(3) Uani 1 1 d . . . . .
C41 C 0.56308(10) 0.37715(9) 0.86263(11) 0.0175(3) Uani 1 1 d . . . . .
S4 S 0.9086(3) 0.2980(2) 0.9237(3) 0.0300(9) Uani 1 1 d . . . . .
S3 S 0.8760(3) 0.3426(2) 0.7672(3) 0.0300(10) Uani 1 1 d . . . . .
F11 F 0.92476(19) 0.41223(14) 1.01888(16) 0.0338(5) Uani 1 1 d . . . . .
F12 F 0.79294(17) 0.39193(17) 0.9241(2) 0.0413(6) Uani 1 1 d . . . . .
F9 F 0.9756(2) 0.46116(17) 0.90987(19) 0.0468(8) Uani 1 1 d . . . . .
F8 F 0.7566(2) 0.4325(2) 0.7651(2) 0.0576(10) Uani 1 1 d . . . . .
F10 F 0.8576(3) 0.51731(14) 0.8958(2) 0.0596(11) Uani 1 1 d . . . . .
O9 O 0.96581(15) 0.34781(18) 0.78490(16) 0.0390(6) Uani 1 1 d . . . . .
O10 O 0.81120(16) 0.32796(17) 0.68435(16) 0.0425(7) Uani 1 1 d . . . . .
O11 O 1.00201(16) 0.30006(15) 0.95672(16) 0.0362(6) Uani 1 1 d . . . . .
F7 F 0.8613(4) 0.48757(19) 0.7503(2) 0.0688(12) Uani 1 1 d . . . . .
N10 N 0.85543(9) 0.28910(7) 0.82643(10) 0.0304(3) Uani 1 1 d . . . . .
O12 O 0.8714(2) 0.24834(15) 0.9614(2) 0.0488(7) Uani 1 1 d . . . . .
C44 C 0.87702(12) 0.39271(9) 0.93968(12) 0.0226(4) Uani 1 1 d . . . . .
C43 C 0.89007(16) 0.45212(10) 0.88497(13) 0.0317(5) Uani 1 1 d . . . . .
C42 C 0.84516(17) 0.43364(11) 0.79175(13) 0.0369(5) 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 0.0064 0.0035
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0116 0.0070
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0197 0.0128
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
F F 0.0307 0.0215
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
S S 0.1933 0.2439
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Fe Fe 0.2361 1.5553
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
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 88.23(9) . . ?
O1 Fe1 N5 92.45(8) . . ?
O1 Fe1 N1 162.30(8) . . ?
N6 Fe1 O1 93.15(7) . . ?
N6 Fe1 O2 80.66(7) . . ?
N6 Fe1 N5 79.51(6) . . ?
N6 Fe1 N1 104.41(6) . . ?
N5 Fe1 O2 160.17(8) . . ?
N2 Fe1 O1 80.87(7) . . ?
N2 Fe1 O2 95.26(8) . . ?
N2 Fe1 N6 172.90(8) . . ?
N2 Fe1 N5 104.42(7) . . ?
N2 Fe1 N1 81.46(6) . . ?
N1 Fe1 O2 92.32(8) . . ?
N1 Fe1 N5 92.97(6) . . ?
C12 O1 Fe1 110.21(12) . . ?
C30 O2 Fe1 111.78(14) . . ?
N7 N6 Fe1 114.65(9) . . ?
C24 N6 Fe1 122.77(11) . . ?
C24 N6 N7 122.43(11) . . ?
C23 N5 Fe1 114.13(10) . . ?
C19 N5 Fe1 126.65(10) . . ?
C19 N5 C23 118.93(13) . . ?
N3 N2 Fe1 117.53(8) . . ?
C6 N2 Fe1 119.61(9) . . ?
C6 N2 N3 122.14(10) . . ?
C17 O4 C38 117.72(17) . . ?
C1 N1 Fe1 126.68(10) . . ?
C1 N1 C5 119.49(12) . . ?
C5 N1 Fe1 113.55(9) . . ?
H2 N7 N6 115.0(3) . . ?
H2 N7 C30 129.4(3) . . ?
C30 N7 N6 113.75(11) . . ?
H1 N4 C7 115.7(2) . . ?
H1 N4 C11 120.0(3) . . ?
C11 N4 C7 123.94(14) . . ?
C35 O3 C37 117.9(2) . . ?
C12 N3 N2 108.02(10) . . ?
N6 C24 C23 109.80(12) . . ?
N6 C24 C25 123.69(15) . . ?
C23 C24 C25 126.50(14) . . ?
N5 C23 C24 113.53(13) . . ?
N5 C23 C22 121.23(14) . . ?
C22 C23 C24 125.06(13) . . ?
C29 N8 C25 119.05(15) . . ?
O2 C30 N7 118.81(17) . . ?
O2 C30 C31 123.77(16) . . ?
N7 C30 C31 117.41(13) . . ?
H3 C18 C13 118.9(2) . . ?
H3 C18 C17 122.1(2) . . ?
C17 C18 C13 118.96(13) . . ?
N5 C19 C20 122.19(13) . . ?
H38 C19 N5 116.4(3) . . ?
H38 C19 C20 121.4(3) . . ?
N1 C1 C2 122.27(14) . . ?
H19 C1 N1 116.7(3) . . ?
H19 C1 C2 121.0(3) . . ?
H16 C4 C5 120.7(2) . . ?
H16 C4 C3 120.1(2) . . ?
C3 C4 C5 119.08(14) . . ?
O1 C12 N3 122.92(14) . . ?
O1 C12 C13 118.30(13) . . ?
N3 C12 C13 118.70(12) . . ?
N1 C5 C4 120.91(13) . . ?
N1 C5 C6 113.00(12) . . ?
C4 C5 C6 125.99(13) . . ?
N2 C6 C5 111.64(12) . . ?
N2 C6 C7 123.75(12) . . ?
C7 C6 C5 124.56(13) . . ?
N4 C7 C6 118.00(14) . . ?
N4 C7 C8 117.50(13) . . ?
C8 C7 C6 124.44(14) . . ?
H30 C26 C25 121.1(3) . . ?
H30 C26 C27 120.1(3) . . ?
C27 C26 C25 118.71(18) . . ?
H37 C20 C19 119.3(3) . . ?
H37 C20 C21 121.3(3) . . ?
C21 C20 C19 119.45(16) . . ?
C18 C13 C12 120.50(12) . . ?
C18 C13 C14 120.90(14) . . ?
C14 C13 C12 118.36(13) . . ?
N8 C25 C24 115.56(14) . . ?
N8 C25 C26 121.74(14) . . ?
C26 C25 C24 122.56(15) . . ?
C23 C22 C21 119.26(14) . . ?
H35 C22 C23 120.6(3) . . ?
H35 C22 C21 120.1(3) . . ?
C20 C21 C22 118.82(16) . . ?
H36 C21 C20 121.8(3) . . ?
H36 C21 C22 119.4(3) . . ?
H5A C15 C16 119.8(3) . . ?
H5A C15 C14 119.6(3) . . ?
C16 C15 C14 120.57(14) . . ?
C36 C31 C30 120.12(15) . . ?
C32 C31 C30 118.72(15) . . ?
C32 C31 C36 121.14(17) . . ?
O4 C17 C18 124.37(15) . . ?
O4 C17 C16 115.10(15) . . ?
C16 C17 C18 120.52(14) . . ?
H18 C2 C1 119.7(3) . . ?
H18 C2 C3 121.6(3) . . ?
C3 C2 C1 118.77(14) . . ?
N4 C11 C10 120.12(16) . . ?
H14 C11 N4 116.9(3) . . ?
H14 C11 C10 122.9(3) . . ?
C15 C16 C17 119.88(15) . . ?
H4 C16 C15 121.5(3) . . ?
H4 C16 C17 118.6(3) . . ?
C15 C14 C13 119.15(14) . . ?
H6 C14 C13 119.9(2) . . ?
H6 C14 C15 120.9(2) . . ?
H21 C36 C31 121.2(3) . . ?
H21 C36 C35 119.7(3) . . ?
C35 C36 C31 119.13(17) . . ?
H11 C8 C7 120.0(3) . . ?
H11 C8 C9 120.2(3) . . ?
C9 C8 C7 119.82(17) . . ?
C4 C3 C2 119.36(15) . . ?
H17 C3 C4 119.2(3) . . ?
H17 C3 C2 121.5(3) . . ?
H8A C38 O4 111.2(3) . . ?
H8A C38 H8C 109.6(5) . . ?
H8B C38 O4 111.8(3) . . ?
H8B C38 H8A 108.4(5) . . ?
H8B C38 H8C 109.2(5) . . ?
H8C C38 O4 106.6(3) . . ?
C31 C32 C33 119.04(17) . . ?
H25 C32 C31 120.4(3) . . ?
H25 C32 C33 120.6(3) . . ?
C11 C10 C9 118.39(15) . . ?
H13 C10 C11 119.1(3) . . ?
H13 C10 C9 122.5(4) . . ?
O3 C35 C36 123.7(2) . . ?
O3 C35 C34 116.3(2) . . ?
C36 C35 C34 120.07(18) . . ?
H32 C28 C27 122.4(4) . . ?
H32 C28 C29 119.2(4) . . ?
C27 C28 C29 118.35(15) . . ?
C28 C27 C26 119.40(18) . . ?
H31 C27 C26 119.5(3) . . ?
H31 C27 C28 121.1(3) . . ?
H24 C33 C32 119.6(4) . . ?
H24 C33 C34 120.1(4) . . ?
C34 C33 C32 120.35(19) . . ?
C8 C9 C10 120.19(17) . . ?
H12 C9 C8 119.8(3) . . ?
H12 C9 C10 120.0(3) . . ?
N8 C29 C28 122.7(2) . . ?
H33 C29 N8 116.8(3) . . ?
H33 C29 C28 120.6(3) . . ?
C33 C34 C35 120.25(19) . . ?
H23 C34 C35 118.5(4) . . ?
H23 C34 C33 121.3(4) . . ?
H27A C37 O3 111.5(4) . . ?
H27A C37 H27C 109.0(5) . . ?
H27B C37 O3 106.0(4) . . ?
H27B C37 H27A 108.9(5) . . ?
H27B C37 H27C 110.2(5) . . ?
H27C C37 O3 111.2(4) . . ?
O6 S1 O5 119.1(3) . . ?
O6 S1 N9 116.3(3) . . ?
O6 S1 C39 105.3(2) . . ?
O5 S1 N9 109.1(3) . . ?
O5 S1 C39 104.3(3) . . ?
N9 S1 C39 100.2(2) . . ?
O8 S2 N9 116.2(3) . . ?
O8 S2 C41 104.8(3) . . ?
O7 S2 O8 118.0(3) . . ?
O7 S2 N9 109.6(3) . . ?
O7 S2 C41 104.9(3) . . ?
N9 S2 C41 101.1(2) . . ?
S2 N9 S1 119.6(2) . . ?
F1 C39 S1 108.09(19) . . ?
F1 C39 C40 107.91(16) . . ?
F2 C39 S1 109.33(19) . . ?
F2 C39 F1 108.4(2) . . ?
F2 C39 C40 108.67(18) . . ?
C40 C39 S1 114.32(16) . . ?
F4 C40 F3 107.66(19) . . ?
F4 C40 C39 109.28(16) . . ?
F4 C40 C41 108.70(17) . . ?
F3 C40 C39 107.94(16) . . ?
F3 C40 C41 108.12(16) . . ?
C41 C40 C39 114.91(14) . . ?
F5 C41 S2 109.2(2) . . ?
F5 C41 C40 107.98(16) . . ?
F6 C41 S2 110.4(2) . . ?
F6 C41 F5 107.93(17) . . ?
F6 C41 C40 108.33(17) . . ?
C40 C41 S2 112.83(16) . . ?
O11 S4 N10 115.8(4) . . ?
O11 S4 O12 118.0(4) . . ?
O11 S4 C44 105.2(3) . . ?
N10 S4 C44 102.0(2) . . ?
O12 S4 N10 108.5(3) . . ?
O12 S4 C44 105.5(3) . . ?
O9 S3 O10 119.2(4) . . ?
O9 S3 N10 115.8(3) . . ?
O9 S3 C42 106.8(3) . . ?
O10 S3 N10 107.3(3) . . ?
O10 S3 C42 104.4(3) . . ?
N10 S3 C42 101.1(3) . . ?
S4 N10 S3 120.1(2) . . ?
F11 C44 S4 109.4(2) . . ?
F11 C44 C43 108.55(17) . . ?
F12 C44 S4 108.8(2) . . ?
F12 C44 F11 107.5(2) . . ?
F12 C44 C43 109.3(2) . . ?
C43 C44 S4 113.2(2) . . ?
F9 C43 F10 108.0(3) . . ?
F9 C43 C44 109.0(2) . . ?
F9 C43 C42 108.6(2) . . ?
F10 C43 C44 108.2(2) . . ?
F10 C43 C42 108.3(2) . . ?
C44 C43 C42 114.54(16) . . ?
F8 C42 S3 107.3(2) . . ?
F8 C42 C43 108.0(3) . . ?
F7 C42 S3 110.5(3) . . ?
F7 C42 F8 107.1(3) . . ?
F7 C42 C43 109.8(2) . . ?
C43 C42 S3 113.83(19) . . ?
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 1.950(2) . ?
Fe1 O2 2.004(2) . ?
Fe1 N6 1.8765(14) . ?
Fe1 N5 1.9777(16) . ?
Fe1 N2 1.8636(14) . ?
Fe1 N1 1.9647(14) . ?
O1 C12 1.273(2) . ?
O2 C30 1.254(2) . ?
N6 N7 1.3614(17) . ?
N6 C24 1.3113(19) . ?
N5 C23 1.3749(17) . ?
N5 C19 1.338(2) . ?
N2 N3 1.3682(14) . ?
N2 C6 1.3239(17) . ?
O4 C17 1.363(3) . ?
O4 C38 1.421(3) . ?
N1 C1 1.3384(18) . ?
N1 C5 1.3690(17) . ?
N7 H2 1.041(3) . ?
N7 C30 1.3561(19) . ?
N4 H1 1.032(4) . ?
N4 C7 1.3556(19) . ?
N4 C11 1.3416(19) . ?
O3 C35 1.351(3) . ?
O3 C37 1.426(4) . ?
N3 C12 1.3457(17) . ?
C24 C23 1.470(2) . ?
C24 C25 1.473(2) . ?
C23 C22 1.393(2) . ?
N8 C25 1.355(2) . ?
N8 C29 1.332(2) . ?
C30 C31 1.469(3) . ?
C18 H3 1.085(4) . ?
C18 C13 1.400(2) . ?
C18 C17 1.399(2) . ?
C19 H38 1.085(4) . ?
C19 C20 1.396(3) . ?
C1 H19 1.081(4) . ?
C1 C2 1.394(2) . ?
C4 H16 1.092(4) . ?
C4 C5 1.399(2) . ?
C4 C3 1.393(2) . ?
C12 C13 1.485(2) . ?
C5 C6 1.468(2) . ?
C6 C7 1.461(2) . ?
C7 C8 1.397(2) . ?
C26 H30 1.099(5) . ?
C26 C25 1.393(2) . ?
C26 C27 1.393(2) . ?
C20 H37 1.082(4) . ?
C20 C21 1.385(2) . ?
C13 C14 1.402(2) . ?
C22 H35 1.075(4) . ?
C22 C21 1.398(3) . ?
C21 H36 1.089(4) . ?
C15 H5A 1.079(4) . ?
C15 C16 1.392(2) . ?
C15 C14 1.395(2) . ?
C31 C36 1.405(2) . ?
C31 C32 1.395(2) . ?
C17 C16 1.397(2) . ?
C2 H18 1.081(4) . ?
C2 C3 1.393(2) . ?
C11 H14 1.087(5) . ?
C11 C10 1.377(3) . ?
C16 H4 1.086(4) . ?
C14 H6 1.085(4) . ?
C36 H21 1.075(5) . ?
C36 C35 1.393(3) . ?
C8 H11 1.080(5) . ?
C8 C9 1.393(2) . ?
C3 H17 1.085(4) . ?
C38 H8A 1.082(7) . ?
C38 H8B 1.075(5) . ?
C38 H8C 1.084(4) . ?
C32 H25 1.088(5) . ?
C32 C33 1.397(3) . ?
C10 H13 1.092(4) . ?
C10 C9 1.397(3) . ?
C35 C34 1.399(3) . ?
C28 H32 1.083(4) . ?
C28 C27 1.389(3) . ?
C28 C29 1.396(3) . ?
C27 H31 1.087(5) . ?
C33 H24 1.080(5) . ?
C33 C34 1.394(3) . ?
C9 H12 1.092(5) . ?
C29 H33 1.085(6) . ?
C34 H23 1.088(6) . ?
C37 H27A 1.094(6) . ?
C37 H27B 1.091(5) . ?
C37 H27C 1.100(6) . ?
S1 O6 1.425(4) . ?
S1 O5 1.425(4) . ?
S1 N9 1.586(4) . ?
S1 C39 1.855(5) . ?
S2 O8 1.433(5) . ?
S2 O7 1.426(4) . ?
S2 N9 1.570(4) . ?
S2 C41 1.834(5) . ?
F5 C41 1.346(3) . ?
F6 C41 1.346(3) . ?
F1 C39 1.347(3) . ?
F4 C40 1.343(3) . ?
F3 C40 1.350(3) . ?
F2 C39 1.343(3) . ?
C39 C40 1.549(2) . ?
C40 C41 1.546(2) . ?
S4 O11 1.427(5) . ?
S4 N10 1.584(5) . ?
S4 O12 1.436(6) . ?
S4 C44 1.841(4) . ?
S3 O9 1.420(5) . ?
S3 O10 1.430(5) . ?
S3 N10 1.595(6) . ?
S3 C42 1.828(5) . ?
F11 C44 1.337(3) . ?
F12 C44 1.332(3) . ?
F9 C43 1.327(4) . ?
F8 C42 1.363(5) . ?
F10 C43 1.344(4) . ?
F7 C42 1.328(4) . ?
C44 C43 1.540(3) . ?
C43 C42 1.544(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C12 N3 7.7(2) . . . . ?
Fe1 O1 C12 C13 -169.03(13) . . . . ?
Fe1 O2 C30 N7 5.5(2) . . . . ?
Fe1 O2 C30 C31 -174.11(13) . . . . ?
Fe1 N6 N7 H2 163.6(3) . . . . ?
Fe1 N6 N7 C30 -2.64(15) . . . . ?
Fe1 N6 C24 C23 -3.20(17) . . . . ?
Fe1 N6 C24 C25 177.80(11) . . . . ?
Fe1 N5 C23 C24 -5.26(15) . . . . ?
Fe1 N5 C23 C22 170.14(12) . . . . ?
Fe1 N5 C19 H38 7.9(3) . . . . ?
Fe1 N5 C19 C20 -171.02(12) . . . . ?
Fe1 N2 N3 C12 -0.44(16) . . . . ?
Fe1 N2 C6 C5 9.12(19) . . . . ?
Fe1 N2 C6 C7 -168.31(14) . . . . ?
Fe1 N1 C1 H19 -7.3(4) . . . . ?
Fe1 N1 C1 C2 173.27(15) . . . . ?
Fe1 N1 C5 C4 -171.17(14) . . . . ?
Fe1 N1 C5 C6 5.38(18) . . . . ?
O1 Fe1 N6 N7 -83.50(11) . . . . ?
O1 Fe1 N6 C24 92.28(13) . . . . ?
O1 Fe1 N2 N3 3.33(12) . . . . ?
O1 Fe1 N2 C6 173.86(13) . . . . ?
O1 C12 C13 C18 169.72(18) . . . . ?
O1 C12 C13 C14 -4.7(3) . . . . ?
O2 Fe1 N6 N7 4.18(10) . . . . ?
O2 Fe1 N6 C24 179.97(13) . . . . ?
O2 Fe1 N2 N3 -84.03(12) . . . . ?
O2 Fe1 N2 C6 86.50(13) . . . . ?
O2 C30 C31 C36 -178.61(17) . . . . ?
O2 C30 C31 C32 3.0(3) . . . . ?
N6 N7 C30 O2 -2.2(2) . . . . ?
N6 N7 C30 C31 177.47(12) . . . . ?
N6 C24 C23 N5 5.33(17) . . . . ?
N6 C24 C23 C22 -169.86(14) . . . . ?
N6 C24 C25 N8 28.6(2) . . . . ?
N6 C24 C25 C26 -147.21(17) . . . . ?
N5 Fe1 N6 N7 -175.41(9) . . . . ?
N5 Fe1 N6 C24 0.37(12) . . . . ?
N5 Fe1 N2 N3 93.52(11) . . . . ?
N5 Fe1 N2 C6 -95.95(13) . . . . ?
N5 C23 C22 H35 -176.0(3) . . . . ?
N5 C23 C22 C21 2.5(2) . . . . ?
N5 C19 C20 H37 179.3(4) . . . . ?
N5 C19 C20 C21 0.8(2) . . . . ?
N2 N3 C12 O1 -5.1(2) . . . . ?
N2 N3 C12 C13 171.65(14) . . . . ?
N2 C6 C7 N4 -30.4(2) . . . . ?
N2 C6 C7 C8 146.59(18) . . . . ?
O4 C17 C16 C15 -178.9(2) . . . . ?
O4 C17 C16 H4 0.8(5) . . . . ?
N1 Fe1 N6 N7 94.19(10) . . . . ?
N1 Fe1 N6 C24 -90.02(13) . . . . ?
N1 Fe1 N2 N3 -175.59(11) . . . . ?
N1 Fe1 N2 C6 -5.06(13) . . . . ?
N1 C1 C2 H18 179.0(4) . . . . ?
N1 C1 C2 C3 -2.4(3) . . . . ?
N1 C5 C6 N2 -9.1(2) . . . . ?
N1 C5 C6 C7 168.32(16) . . . . ?
N7 N6 C24 C23 172.27(11) . . . . ?
N7 N6 C24 C25 -6.7(2) . . . . ?
N7 C30 C31 C36 1.8(2) . . . . ?
N7 C30 C31 C32 -176.65(14) . . . . ?
H2 N7 C30 O2 -166.0(3) . . . . ?
H2 N7 C30 C31 13.6(4) . . . . ?
N4 C7 C8 H11 176.5(4) . . . . ?
N4 C7 C8 C9 -0.9(3) . . . . ?
N4 C11 C10 H13 -179.5(4) . . . . ?
N4 C11 C10 C9 -1.6(3) . . . . ?
H1 N4 C7 C6 6.1(4) . . . . ?
H1 N4 C7 C8 -171.2(4) . . . . ?
H1 N4 C11 H14 -7.3(5) . . . . ?
H1 N4 C11 C10 172.2(4) . . . . ?
O3 C35 C34 C33 -178.9(2) . . . . ?
O3 C35 C34 H23 1.8(5) . . . . ?
N3 N2 C6 C5 179.20(13) . . . . ?
N3 N2 C6 C7 1.8(2) . . . . ?
N3 C12 C13 C18 -7.1(2) . . . . ?
N3 C12 C13 C14 178.40(16) . . . . ?
C24 N6 N7 H2 -12.2(3) . . . . ?
C24 N6 N7 C30 -178.44(13) . . . . ?
C24 C23 C22 H35 -1.2(4) . . . . ?
C24 C23 C22 C21 177.36(15) . . . . ?
C23 N5 C19 H38 -178.6(3) . . . . ?
C23 N5 C19 C20 2.4(2) . . . . ?
C23 C24 C25 N8 -150.25(15) . . . . ?
C23 C24 C25 C26 34.0(2) . . . . ?
C23 C22 C21 C20 0.7(2) . . . . ?
C23 C22 C21 H36 179.5(3) . . . . ?
C30 C31 C36 H21 2.6(4) . . . . ?
C30 C31 C36 C35 -177.71(16) . . . . ?
C30 C31 C32 H25 -0.7(4) . . . . ?
C30 C31 C32 C33 178.74(17) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
C18 C13 C14 H6 -178.3(4) . . . . ?
C18 C17 C16 C15 0.1(3) . . . . ?
C18 C17 C16 H4 179.8(4) . . . . ?
H3 C18 C13 C12 4.6(4) . . . . ?
H3 C18 C13 C14 178.9(3) . . . . ?
H3 C18 C17 O4 0.3(5) . . . . ?
H3 C18 C17 C16 -178.6(4) . . . . ?
C19 N5 C23 C24 -179.48(12) . . . . ?
C19 N5 C23 C22 -4.1(2) . . . . ?
C19 C20 C21 C22 -2.4(2) . . . . ?
C19 C20 C21 H36 178.9(3) . . . . ?
H38 C19 C20 H37 0.4(5) . . . . ?
H38 C19 C20 C21 -178.1(3) . . . . ?
C1 N1 C5 C4 3.2(2) . . . . ?
C1 N1 C5 C6 179.75(15) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C1 C2 C3 H17 -177.4(4) . . . . ?
H19 C1 C2 H18 -0.5(6) . . . . ?
H19 C1 C2 C3 178.1(4) . . . . ?
C4 C5 C6 N2 167.26(17) . . . . ?
C4 C5 C6 C7 -15.3(3) . . . . ?
H16 C4 C5 N1 174.4(4) . . . . ?
H16 C4 C5 C6 -1.7(4) . . . . ?
H16 C4 C3 C2 -177.1(4) . . . . ?
H16 C4 C3 H17 2.5(6) . . . . ?
C12 C13 C14 C15 173.72(17) . . . . ?
C12 C13 C14 H6 -3.9(4) . . . . ?
C5 N1 C1 H19 179.2(3) . . . . ?
C5 N1 C1 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C5 C4 C3 H17 -179.8(4) . . . . ?
C5 C6 C7 N4 152.46(16) . . . . ?
C5 C6 C7 C8 -30.5(3) . . . . ?
C6 N2 N3 C12 -170.71(15) . . . . ?
C6 C7 C8 H11 -0.5(5) . . . . ?
C6 C7 C8 C9 -177.94(18) . . . . ?
C7 N4 C11 H14 -179.8(4) . . . . ?
C7 N4 C11 C10 -0.3(3) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 C8 C9 H12 179.4(4) . . . . ?
H30 C26 C25 C24 0.7(4) . . . . ?
H30 C26 C25 N8 -174.9(4) . . . . ?
H30 C26 C27 C28 176.8(4) . . . . ?
H30 C26 C27 H31 -3.8(6) . . . . ?
H37 C20 C21 C22 179.2(4) . . . . ?
H37 C20 C21 H36 0.4(5) . . . . ?
C13 C18 C17 O4 177.6(2) . . . . ?
C13 C18 C17 C16 -1.3(3) . . . . ?
C25 C24 C23 N5 -175.70(14) . . . . ?
C25 C24 C23 C22 9.1(2) . . . . ?
C25 N8 C29 C28 0.3(3) . . . . ?
C25 N8 C29 H33 179.9(4) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C25 C26 C27 H31 178.8(4) . . . . ?
H35 C22 C21 C20 179.3(3) . . . . ?
H35 C22 C21 H36 -2.0(5) . . . . ?
H5A C15 C16 C17 179.5(4) . . . . ?
H5A C15 C16 H4 -0.1(6) . . . . ?
H5A C15 C14 C13 -179.2(4) . . . . ?
H5A C15 C14 H6 -1.6(6) . . . . ?
C31 C36 C35 O3 178.2(2) . . . . ?
C31 C36 C35 C34 -1.1(3) . . . . ?
C31 C32 C33 H24 178.9(4) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C17 O4 C38 H8A 57.6(4) . . . . ?
C17 O4 C38 H8B -63.7(5) . . . . ?
C17 O4 C38 H8C 176.9(5) . . . . ?
C17 C18 C13 C12 -172.76(17) . . . . ?
C17 C18 C13 C14 1.6(3) . . . . ?
H18 C2 C3 C4 -179.2(4) . . . . ?
H18 C2 C3 H17 1.1(6) . . . . ?
C11 N4 C7 C6 178.80(16) . . . . ?
C11 N4 C7 C8 1.6(2) . . . . ?
C11 C10 C9 C8 2.2(3) . . . . ?
C11 C10 C9 H12 -178.1(5) . . . . ?
H14 C11 C10 H13 0.0(6) . . . . ?
H14 C11 C10 C9 177.8(4) . . . . ?
C16 C15 C14 C13 -0.4(3) . . . . ?
C16 C15 C14 H6 177.2(4) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 H4 -178.9(4) . . . . ?
C36 C31 C32 H25 -179.1(3) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C36 C35 C34 C33 0.5(3) . . . . ?
C36 C35 C34 H23 -178.9(4) . . . . ?
H21 C36 C35 O3 -2.1(5) . . . . ?
H21 C36 C35 C34 178.6(4) . . . . ?
H11 C8 C9 C10 -178.4(4) . . . . ?
H11 C8 C9 H12 2.0(6) . . . . ?
C3 C4 C5 N1 -3.3(3) . . . . ?
C3 C4 C5 C6 -179.39(18) . . . . ?
C38 O4 C17 C18 4.2(4) . . . . ?
C38 O4 C17 C16 -176.9(2) . . . . ?
C32 C31 C36 H21 -179.0(4) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C32 C33 C34 H23 179.9(5) . . . . ?
H25 C32 C33 H24 -1.7(6) . . . . ?
H25 C32 C33 C34 178.5(4) . . . . ?
H13 C10 C9 C8 -180.0(4) . . . . ?
H13 C10 C9 H12 -0.3(6) . . . . ?
C35 O3 C37 H27A -60.6(4) . . . . ?
C35 O3 C37 H27B -179.0(5) . . . . ?
C35 O3 C37 H27C 61.2(5) . . . . ?
H32 C28 C27 C26 -179.5(4) . . . . ?
H32 C28 C27 H31 1.1(6) . . . . ?
H32 C28 C29 N8 179.7(4) . . . . ?
H32 C28 C29 H33 0.2(6) . . . . ?
C27 C26 C25 C24 178.07(17) . . . . ?
C27 C26 C25 N8 2.5(3) . . . . ?
C27 C28 C29 N8 1.6(3) . . . . ?
C27 C28 C29 H33 -178.0(5) . . . . ?
H24 C33 C34 C35 -179.3(4) . . . . ?
H24 C33 C34 H23 0.1(7) . . . . ?
C29 N8 C25 C24 -178.23(16) . . . . ?
C29 N8 C25 C26 -2.4(3) . . . . ?
C29 C28 C27 C26 -1.4(3) . . . . ?
C29 C28 C27 H31 179.3(4) . . . . ?
C37 O3 C35 C36 5.6(4) . . . . ?
C37 O3 C35 C34 -175.0(2) . . . . ?
S1 C39 C40 F4 71.3(2) . . . . ?
S1 C39 C40 F3 -171.89(19) . . . . ?
S1 C39 C40 C41 -51.2(2) . . . . ?
F1 C39 C40 F4 -168.4(2) . . . . ?
F1 C39 C40 F3 -51.6(2) . . . . ?
F1 C39 C40 C41 69.1(2) . . . . ?
F4 C40 C41 S2 -70.4(2) . . . . ?
F4 C40 C41 F5 168.89(19) . . . . ?
F4 C40 C41 F6 52.2(2) . . . . ?
F3 C40 C41 S2 173.0(2) . . . . ?
F3 C40 C41 F5 52.3(2) . . . . ?
F3 C40 C41 F6 -64.4(2) . . . . ?
F2 C39 C40 F4 -51.1(3) . . . . ?
F2 C39 C40 F3 65.7(2) . . . . ?
F2 C39 C40 C41 -173.59(19) . . . . ?
O6 S1 N9 S2 46.8(4) . . . . ?
O6 S1 C39 F1 169.7(2) . . . . ?
O6 S1 C39 F2 52.0(3) . . . . ?
O6 S1 C39 C40 -70.1(2) . . . . ?
O5 S1 N9 S2 -175.1(3) . . . . ?
O5 S1 C39 F1 43.6(3) . . . . ?
O5 S1 C39 F2 -74.2(3) . . . . ?
O5 S1 C39 C40 163.75(19) . . . . ?
O8 S2 N9 S1 -44.4(4) . . . . ?
O8 S2 C41 F5 -173.2(2) . . . . ?
O8 S2 C41 F6 -54.7(3) . . . . ?
O8 S2 C41 C40 66.7(2) . . . . ?
O7 S2 N9 S1 178.7(3) . . . . ?
O7 S2 C41 F5 -48.3(3) . . . . ?
O7 S2 C41 F6 70.2(3) . . . . ?
O7 S2 C41 C40 -168.4(2) . . . . ?
N9 S1 C39 F1 -69.3(2) . . . . ?
N9 S1 C39 F2 172.9(2) . . . . ?
N9 S1 C39 C40 50.9(2) . . . . ?
N9 S2 C41 F5 65.6(2) . . . . ?
N9 S2 C41 F6 -175.84(19) . . . . ?
N9 S2 C41 C40 -54.4(2) . . . . ?
C39 S1 N9 S2 -66.0(3) . . . . ?
C39 C40 C41 S2 52.4(2) . . . . ?
C39 C40 C41 F5 -68.3(2) . . . . ?
C39 C40 C41 F6 175.03(17) . . . . ?
C41 S2 N9 S1 68.3(3) . . . . ?
S4 C44 C43 F9 -68.5(3) . . . . ?
S4 C44 C43 F10 174.3(3) . . . . ?
S4 C44 C43 C42 53.3(3) . . . . ?
F11 C44 C43 F9 53.1(3) . . . . ?
F11 C44 C43 F10 -64.1(3) . . . . ?
F11 C44 C43 C42 175.0(2) . . . . ?
F12 C44 C43 F9 170.0(2) . . . . ?
F12 C44 C43 F10 52.9(3) . . . . ?
F12 C44 C43 C42 -68.1(3) . . . . ?
F9 C43 C42 S3 67.5(3) . . . . ?
F9 C43 C42 F8 -173.6(3) . . . . ?
F9 C43 C42 F7 -57.1(3) . . . . ?
F10 C43 C42 S3 -175.5(3) . . . . ?
F10 C43 C42 F8 -56.5(3) . . . . ?
F10 C43 C42 F7 60.0(4) . . . . ?
O9 S3 N10 S4 51.3(4) . . . . ?
O9 S3 C42 F8 172.3(3) . . . . ?
O9 S3 C42 F7 55.8(4) . . . . ?
O9 S3 C42 C43 -68.3(4) . . . . ?
O10 S3 N10 S4 -172.8(3) . . . . ?
O10 S3 C42 F8 45.1(4) . . . . ?
O10 S3 C42 F7 -71.3(4) . . . . ?
O10 S3 C42 C43 164.5(3) . . . . ?
O11 S4 N10 S3 -50.2(4) . . . . ?
O11 S4 C44 F11 -51.8(4) . . . . ?
O11 S4 C44 F12 -168.9(3) . . . . ?
O11 S4 C44 C43 69.3(3) . . . . ?
N10 S4 C44 F11 -173.0(2) . . . . ?
N10 S4 C44 F12 69.8(3) . . . . ?
N10 S4 C44 C43 -51.9(3) . . . . ?
N10 S3 C42 F8 -66.2(3) . . . . ?
N10 S3 C42 F7 177.3(3) . . . . ?
N10 S3 C42 C43 53.2(3) . . . . ?
O12 S4 N10 S3 174.5(3) . . . . ?
O12 S4 C44 F11 73.6(3) . . . . ?
O12 S4 C44 F12 -43.5(4) . . . . ?
O12 S4 C44 C43 -165.2(3) . . . . ?
C44 S4 N10 S3 63.3(3) . . . . ?
C44 C43 C42 S3 -54.6(3) . . . . ?
C44 C43 C42 F8 64.4(3) . . . . ?
C44 C43 C42 F7 -179.1(3) . . . . ?
C42 S3 N10 S4 -63.7(3) . . . . ?
