#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:29:05 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717920.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_7717920
loop_
_publ_author_name
'Birara, Sunita'
'Majumder, Moumita'
'Metre, Ramesh K.'
_publ_section_title
;
 Bis(formazanate) iron(II) complexes as cathode materials for
 one-compartment H₂O₂ fuel cells.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4120
_journal_page_last               4134
_journal_paper_doi               10.1039/d4dt03253e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C60 H36 Fe N10 S2, C H2 Cl2'
_chemical_formula_sum            'C61 H38 Cl2 Fe N10 S2'
_chemical_formula_weight         1101.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                114.981(5)
_cell_angle_beta                 97.046(6)
_cell_angle_gamma                101.320(6)
_cell_formula_units_Z            2
_cell_length_a                   12.155(3)
_cell_length_b                   14.292(3)
_cell_length_c                   16.758(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.46
_cell_volume                     2517.4(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.650
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.9069.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.167
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0724
_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)+(0.1088P)²+6.7088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9921
_reflns_number_total             12571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03253e2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
'Adding full bibliography for 7717920--7717921.cif.'
_cod_original_cell_volume        2517.5(9)
_cod_database_code               7717920
_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   0.773
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C23(H23), C2(H2), C5(H5), C60(H60), C10(H10), C9(H9),
 C50(H50), C3(H3), C26(H26), C4(H4), C12(H12), C36(H36), C13(H13), C58(H58),
 C59(H59), C57(H57), C29(H29), C49(H49), C32(H32), C39(H39), C33(H33), C17(H17),
  C15(H15), C16(H16), C27(H27), C34(H34), C35(H35), C28(H28), C42(H42),
 C40(H40), C47(H47), C46(H46), C43(H43), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.32645(4) 0.76084(3) 0.69021(3) 0.01862(13) Uani 1 1 d . . . . .
S2 S 0.61095(8) 1.03115(7) 0.72812(7) 0.0301(2) Uani 1 1 d . . . . .
S1 S 0.38118(9) 0.52086(7) 0.43882(6) 0.0330(2) Uani 1 1 d . . . . .
N2 N 0.3574(2) 0.7103(2) 0.83345(19) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.3475(2) 0.7892(2) 0.81587(18) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.3520(2) 0.6322(2) 0.68354(18) 0.0210(5) Uani 1 1 d . . . . .
N10 N 0.4839(2) 0.8516(2) 0.70971(18) 0.0211(5) Uani 1 1 d . . . . .
N6 N 0.1611(2) 0.7255(2) 0.67625(19) 0.0234(5) Uani 1 1 d . . . . .
N8 N 0.2955(2) 0.8883(2) 0.69838(18) 0.0214(5) Uani 1 1 d . . . . .
N5 N 0.3328(2) 0.6837(2) 0.56074(19) 0.0231(5) Uani 1 1 d . . . . .
N9 N 0.3791(2) 0.9736(2) 0.70816(19) 0.0242(6) Uani 1 1 d . . . . .
N7 N 0.1118(3) 0.8019(2) 0.6867(2) 0.0273(6) Uani 1 1 d . . . . .
N4 N 0.3627(3) 0.5533(2) 0.60644(19) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.3624(3) 0.6223(2) 0.7596(2) 0.0230(6) Uani 1 1 d . . . . .
C21 C 0.4738(3) 0.5366(2) 0.8325(2) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.3353(3) 0.8797(3) 0.8921(2) 0.0235(6) Uani 1 1 d . . . . .
C55 C 0.4777(3) 0.9454(2) 0.7128(2) 0.0225(6) Uani 1 1 d . . . . .
C8 C 0.3796(3) 0.5274(3) 0.7688(2) 0.0254(7) Uani 1 1 d . . . . .
C61 C 0.5955(3) 0.8420(3) 0.7177(2) 0.0229(6) Uani 1 1 d . . . . .
C37 C 0.1860(3) 0.8921(3) 0.6960(2) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.2687(3) 0.8641(3) 0.9494(2) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.229185 0.795091 0.937208 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5641(3) 0.6346(3) 0.8860(2) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.563290 0.694152 0.876638 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4806(3) 0.4448(3) 0.8442(2) 0.0240(6) Uani 1 1 d . . . . .
C23 C 0.6499(3) 0.6423(3) 0.9497(3) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.706814 0.707069 0.983142 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0847(3) 0.6323(3) 0.6718(2) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.3943(3) 0.9824(3) 0.9091(2) 0.0259(7) Uani 1 1 d . . . . .
H2 H 0.438303 0.992099 0.870085 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2619(4) 0.9528(3) 1.0252(2) 0.0333(8) Uani 1 1 d . . . . .
H5 H 0.217682 0.943251 1.064099 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5718(3) 0.4534(3) 0.9118(2) 0.0257(7) Uani 1 1 d . . . . .
C60 C 0.6307(3) 0.7547(3) 0.7165(2) 0.0278(7) Uani 1 1 d . . . . .
H60 H 0.577171 0.693472 0.708630 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3965(3) 0.3445(3) 0.7894(2) 0.0285(7) Uani 1 1 d . . . . .
C10 C 0.3064(4) 0.3386(3) 0.7257(3) 0.0340(8) Uani 1 1 d . . . . .
H10 H 0.251180 0.273338 0.689431 0.041 Uiso 1 1 calc R U . . .
C56 C 0.6781(3) 0.9336(3) 0.7284(2) 0.0277(7) Uani 1 1 d . . . . .
C24 C 0.3556(3) 0.5902(3) 0.5447(2) 0.0253(7) Uani 1 1 d . . . . .
C25 C 0.3632(3) 0.6241(3) 0.4139(2) 0.0314(7) Uani 1 1 d . . . . .
C51 C 0.1059(3) 1.0455(3) 0.7794(3) 0.0274(7) Uani 1 1 d . . . . .
C30 C 0.3376(3) 0.7058(3) 0.4875(2) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.2979(4) 0.4282(3) 0.7156(2) 0.0316(8) Uani 1 1 d . . . . .
H9 H 0.237035 0.422392 0.672810 0.038 Uiso 1 1 calc R U . . .
C50 C 0.1167(3) 1.0297(3) 0.8586(3) 0.0311(7) Uani 1 1 d . . . . .
H50 H 0.147222 0.975072 0.859023 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3869(3) 1.0703(3) 0.9849(2) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.426330 1.139256 0.997069 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5759(3) 0.3620(3) 0.9256(3) 0.0306(8) Uani 1 1 d . . . . .
C26 C 0.3696(4) 0.6316(4) 0.3341(3) 0.0411(9) Uani 1 1 d . . . . .
H26 H 0.385287 0.577119 0.285614 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6558(3) 0.5530(3) 0.9670(3) 0.0285(7) Uani 1 1 d . . . . .
C4 C 0.3208(4) 1.0556(3) 1.0428(3) 0.0343(8) Uani 1 1 d . . . . .
H4 H 0.316010 1.114723 1.093558 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4056(4) 0.2529(3) 0.8026(3) 0.0350(8) Uani 1 1 d . . . . .
H12 H 0.352144 0.186653 0.766013 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1409(3) 0.9827(3) 0.7012(3) 0.0275(7) Uani 1 1 d . . . . .
C36 C 0.0118(3) 0.6432(3) 0.7312(3) 0.0361(8) Uani 1 1 d . . . . .
H36 H 0.014184 0.711059 0.775178 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4908(4) 0.2617(3) 0.8676(3) 0.0341(8) Uani 1 1 d . . . . .
H13 H 0.494458 0.201299 0.874914 0.041 Uiso 1 1 calc R U . . .
C58 C 0.8287(3) 0.8505(3) 0.7367(3) 0.0412(10) Uani 1 1 d . . . . .
H58 H 0.906181 0.851970 0.742279 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7479(3) 0.7606(3) 0.7272(3) 0.0347(8) Uani 1 1 d . . . . .
H59 H 0.772530 0.703286 0.727995 0.042 Uiso 1 1 calc R U . . .
C57 C 0.7941(3) 0.9382(3) 0.7380(3) 0.0379(9) Uani 1 1 d . . . . .
H57 H 0.847951 0.998938 0.745213 0.046 Uiso 1 1 calc R U . . .
C53 C 0.0560(3) 1.1283(3) 0.7792(3) 0.0288(7) Uani 1 1 d . . . . .
C29 C 0.3199(4) 0.7959(3) 0.4812(3) 0.0334(8) Uani 1 1 d . . . . .
H29 H 0.303527 0.850486 0.529200 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0836(3) 1.0920(3) 0.9326(3) 0.0361(8) Uani 1 1 d . . . . .
H49 H 0.092533 1.079633 0.982886 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0821(3) 0.5312(3) 0.6058(3) 0.0345(8) Uani 1 1 d . . . . .
H32 H 0.131896 0.523948 0.566942 0.041 Uiso 1 1 calc R U . . .
C39 C 0.1280(4) 1.0030(3) 0.6267(3) 0.0347(8) Uani 1 1 d . . . . .
H39 H 0.153445 0.962682 0.576295 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0041(4) 0.4409(3) 0.5987(3) 0.0392(9) Uani 1 1 d . . . . .
H33 H 0.000413 0.373140 0.553897 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7397(3) 0.5605(4) 1.0361(3) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.794562 0.625809 1.073088 0.043 Uiso 1 1 calc R U . . .
C54 C 0.0421(3) 1.1457(3) 0.7019(3) 0.0343(8) Uani 1 1 d . . . . .
C52 C 0.0206(3) 1.1937(3) 0.8580(3) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.6625(4) 0.3745(4) 0.9956(3) 0.0373(9) Uani 1 1 d . . . . .
H15 H 0.666219 0.315746 1.005410 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7424(4) 0.4723(4) 1.0504(3) 0.0382(9) Uani 1 1 d . . . . .
H16 H 0.798361 0.478963 1.097039 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3521(4) 0.7208(4) 0.3287(3) 0.0458(10) Uani 1 1 d . . . . .
H27 H 0.356862 0.727331 0.276241 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0678(3) 0.4516(3) 0.6578(3) 0.0400(9) Uani 1 1 d . . . . .
H34 H -0.119053 0.390929 0.653218 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0639(4) 0.5532(4) 0.7245(3) 0.0425(10) Uani 1 1 d . . . . .
H35 H -0.112231 0.560243 0.764434 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3270(4) 0.8028(4) 0.4017(3) 0.0435(10) Uani 1 1 d . . . . .
H28 H 0.315004 0.862496 0.396613 0.052 Uiso 1 1 calc R U . . .
C48 C 0.0351(3) 1.1768(3) 0.9354(3) 0.0352(8) Uani 1 1 d . . . . .
C42 C -0.0095(4) 1.2296(4) 0.7041(3) 0.0434(10) Uani 1 1 d . . . . .
H42 H -0.019706 1.241564 0.653622 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0781(4) 1.0821(3) 0.6262(3) 0.0388(9) Uani 1 1 d . . . . .
H40 H 0.068516 1.092742 0.575024 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0049(4) 1.2457(4) 1.0133(3) 0.0451(10) Uani 1 1 d . . . . .
H47 H 0.016464 1.236843 1.065277 0.054 Uiso 1 1 calc R U . . .
C46 C -0.0416(4) 1.3265(4) 1.0133(4) 0.0500(11) Uani 1 1 d . . . . .
H46 H -0.060737 1.371673 1.065330 0.060 Uiso 1 1 calc R U . . .
C43 C -0.0431(4) 1.2908(4) 0.7784(4) 0.0465(11) Uani 1 1 d . . . . .
H43 H -0.075859 1.344188 0.777800 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0297(3) 1.2760(3) 0.8581(3) 0.0381(9) Uani 1 1 d . . . . .
C45 C -0.0600(4) 1.3409(4) 0.9372(3) 0.0448(10) Uani 1 1 d . . . . .
H45 H -0.093124 1.394602 0.938141 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1565(2) 0.2371(2) 0.48527(15) 0.1135(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3407(3) 0.1431(3) 0.5095(2) 0.1606(14) Uani 1 1 d . . . . .
C41 C 0.3135(6) 0.2590(6) 0.4997(4) 0.0766(18) Uani 1 1 d . . . . .
H41A H 0.337705 0.262931 0.447891 0.092 Uiso 1 1 calc R U . . .
H41B H 0.354263 0.325014 0.553808 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
N N 0.0061 0.0033 '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
N1 Fe01 N10 93.38(12) . . ?
N1 Fe01 N5 156.24(11) . . ?
N3 Fe01 N1 78.25(11) . . ?
N3 Fe01 N10 103.68(12) . . ?
N3 Fe01 N6 99.31(12) . . ?
N3 Fe01 N8 177.73(12) . . ?
N3 Fe01 N5 78.74(11) . . ?
N10 Fe01 N5 86.39(11) . . ?
N6 Fe01 N1 90.18(12) . . ?
N6 Fe01 N10 156.98(11) . . ?
N6 Fe01 N5 99.27(12) . . ?
N8 Fe01 N1 100.76(11) . . ?
N8 Fe01 N10 78.38(12) . . ?
N8 Fe01 N6 78.61(12) . . ?
N8 Fe01 N5 102.45(11) . . ?
C55 S2 C56 89.71(16) . . ?
C24 S1 C25 89.58(17) . . ?
N1 N2 C7 112.8(3) . . ?
N2 N1 Fe01 117.1(2) . . ?
N2 N1 C1 113.0(3) . . ?
C1 N1 Fe01 129.0(2) . . ?
N4 N3 Fe01 122.5(2) . . ?
C7 N3 Fe01 117.1(2) . . ?
C7 N3 N4 120.4(3) . . ?
C55 N10 Fe01 109.8(2) . . ?
C55 N10 C61 112.9(3) . . ?
C61 N10 Fe01 137.3(2) . . ?
N7 N6 Fe01 117.3(2) . . ?
N7 N6 C31 112.7(3) . . ?
C31 N6 Fe01 129.0(2) . . ?
N9 N8 Fe01 122.6(2) . . ?
C37 N8 Fe01 116.4(2) . . ?
C37 N8 N9 121.0(3) . . ?
C24 N5 Fe01 109.3(2) . . ?
C24 N5 C30 111.7(3) . . ?
C30 N5 Fe01 138.1(2) . . ?
C55 N9 N8 105.5(3) . . ?
N6 N7 C37 112.5(3) . . ?
C24 N4 N3 105.8(3) . . ?
N2 C7 C8 119.8(3) . . ?
N3 C7 N2 114.3(3) . . ?
N3 C7 C8 125.9(3) . . ?
C8 C21 C22 123.0(3) . . ?
C8 C21 C20 118.8(3) . . ?
C20 C21 C22 118.2(3) . . ?
C6 C1 N1 120.0(3) . . ?
C6 C1 C2 121.0(3) . . ?
C2 C1 N1 118.9(3) . . ?
N10 C55 S2 113.8(2) . . ?
N10 C55 N9 123.6(3) . . ?
N9 C55 S2 122.5(2) . . ?
C21 C8 C7 121.1(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C21 120.0(3) . . ?
N10 C61 C60 127.0(3) . . ?
N10 C61 C56 113.3(3) . . ?
C60 C61 C56 119.7(3) . . ?
N8 C37 N7 114.8(3) . . ?
N8 C37 C38 126.3(3) . . ?
N7 C37 C38 118.8(3) . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 C11 120.2(3) . . ?
C11 C20 C19 119.8(3) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C18 121.7(3) . . ?
C18 C23 H23 119.1 . . ?
C36 C31 N6 120.3(3) . . ?
C36 C31 C32 120.6(3) . . ?
C32 C31 N6 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C14 C19 C20 119.7(3) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 C14 120.0(3) . . ?
C61 C60 H60 120.6 . . ?
C61 C60 C59 118.7(3) . . ?
C59 C60 H60 120.6 . . ?
C20 C11 C12 119.0(3) . . ?
C10 C11 C20 118.9(3) . . ?
C10 C11 C12 122.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C61 C56 S2 110.3(3) . . ?
C57 C56 S2 128.6(3) . . ?
C57 C56 C61 121.1(3) . . ?
N5 C24 S1 114.9(3) . . ?
N5 C24 N4 123.4(3) . . ?
N4 C24 S1 121.6(2) . . ?
C30 C25 S1 110.7(3) . . ?
C26 C25 S1 128.2(3) . . ?
C26 C25 C30 121.0(4) . . ?
C38 C51 C50 123.2(3) . . ?
C38 C51 C53 118.5(3) . . ?
C53 C51 C50 118.3(3) . . ?
N5 C30 C25 113.1(3) . . ?
C29 C30 N5 127.1(3) . . ?
C29 C30 C25 119.8(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.7(3) . . ?
C49 C50 H50 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C19 C14 C13 118.7(3) . . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 C13 123.0(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C19 C18 C23 118.2(3) . . ?
C17 C18 C23 122.9(4) . . ?
C17 C18 C19 118.9(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C51 C38 C37 120.5(3) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 C51 119.9(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C59 C58 H58 119.9 . . ?
C59 C58 C57 120.3(4) . . ?
C57 C58 H58 119.9 . . ?
C60 C59 H59 119.3 . . ?
C58 C59 C60 121.3(4) . . ?
C58 C59 H59 119.3 . . ?
C56 C57 C58 118.8(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C51 C53 C52 119.6(3) . . ?
C54 C53 C51 120.3(3) . . ?
C54 C53 C52 120.1(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C50 C49 H49 119.2 . . ?
C50 C49 C48 121.6(4) . . ?
C48 C49 H49 119.2 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C53 C54 C42 118.6(4) . . ?
C40 C54 C53 119.4(3) . . ?
C40 C54 C42 122.0(4) . . ?
C48 C52 C53 120.2(3) . . ?
C48 C52 C44 119.9(4) . . ?
C44 C52 C53 119.9(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C52 C48 C49 118.7(4) . . ?
C47 C48 C49 122.4(4) . . ?
C47 C48 C52 118.9(4) . . ?
C54 C42 H42 119.5 . . ?
C43 C42 C54 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C39 C40 C54 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C54 C40 H40 119.8 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C52 C44 C43 118.4(4) . . ?
C45 C44 C52 118.5(4) . . ?
C45 C44 C43 123.1(4) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
Cl1 C41 H41A 110.8 . . ?
Cl1 C41 H41B 110.8 . . ?
Cl2 C41 Cl1 104.7(4) . . ?
Cl2 C41 H41A 110.8 . . ?
Cl2 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
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
Fe01 N1 1.942(3) . ?
Fe01 N3 1.884(3) . ?
Fe01 N10 1.992(3) . ?
Fe01 N6 1.933(3) . ?
Fe01 N8 1.885(3) . ?
Fe01 N5 1.996(3) . ?
S2 C55 1.745(3) . ?
S2 C56 1.750(4) . ?
S1 C24 1.732(3) . ?
S1 C25 1.739(4) . ?
N2 N1 1.303(4) . ?
N2 C7 1.360(4) . ?
N1 C1 1.433(4) . ?
N3 N4 1.351(4) . ?
N3 C7 1.334(4) . ?
N10 C55 1.338(4) . ?
N10 C61 1.386(4) . ?
N6 N7 1.305(4) . ?
N6 C31 1.435(4) . ?
N8 N9 1.360(4) . ?
N8 C37 1.339(4) . ?
N5 C24 1.341(4) . ?
N5 C30 1.395(4) . ?
N9 C55 1.340(4) . ?
N7 C37 1.356(4) . ?
N4 C24 1.346(4) . ?
C7 C8 1.479(4) . ?
C21 C8 1.411(5) . ?
C21 C22 1.437(5) . ?
C21 C20 1.423(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.391(5) . ?
C8 C9 1.398(5) . ?
C61 C60 1.390(5) . ?
C61 C56 1.412(5) . ?
C37 C38 1.477(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(5) . ?
C20 C19 1.431(5) . ?
C20 C11 1.423(5) . ?
C23 H23 0.9300 . ?
C23 C18 1.435(5) . ?
C31 C36 1.392(5) . ?
C31 C32 1.392(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(6) . ?
C19 C14 1.428(5) . ?
C19 C18 1.418(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.395(5) . ?
C11 C10 1.396(6) . ?
C11 C12 1.440(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(5) . ?
C56 C57 1.385(5) . ?
C25 C30 1.414(5) . ?
C25 C26 1.396(5) . ?
C51 C50 1.433(5) . ?
C51 C38 1.413(5) . ?
C51 C53 1.432(5) . ?
C30 C29 1.392(5) . ?
C9 H9 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.349(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C14 C13 1.436(6) . ?
C14 C15 1.401(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(6) . ?
C18 C17 1.399(5) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.353(6) . ?
C38 C39 1.394(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.380(6) . ?
C13 H13 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.390(6) . ?
C58 C57 1.392(6) . ?
C59 H59 0.9300 . ?
C57 H57 0.9300 . ?
C53 C54 1.416(6) . ?
C53 C52 1.434(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.434(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(6) . ?
C54 C42 1.448(5) . ?
C54 C40 1.396(6) . ?
C52 C48 1.415(6) . ?
C52 C44 1.427(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.408(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(7) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C48 C47 1.408(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.352(7) . ?
C40 H40 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.382(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.373(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.433(7) . ?
C44 C45 1.403(6) . ?
C45 H45 0.9300 . ?
Cl1 C41 1.840(8) . ?
Cl2 C41 1.820(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
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
Fe01 N1 C1 C6 129.9(3) . . . . ?
Fe01 N1 C1 C2 -52.4(4) . . . . ?
Fe01 N3 N4 C24 2.2(4) . . . . ?
Fe01 N3 C7 N2 -2.5(4) . . . . ?
Fe01 N3 C7 C8 178.3(3) . . . . ?
Fe01 N10 C55 S2 -179.17(15) . . . . ?
Fe01 N10 C55 N9 3.4(4) . . . . ?
Fe01 N10 C61 C60 -2.3(5) . . . . ?
Fe01 N10 C61 C56 177.9(2) . . . . ?
Fe01 N6 N7 C37 7.0(4) . . . . ?
Fe01 N6 C31 C36 125.0(3) . . . . ?
Fe01 N6 C31 C32 -56.8(4) . . . . ?
Fe01 N8 N9 C55 -1.8(3) . . . . ?
Fe01 N8 C37 N7 -0.9(4) . . . . ?
Fe01 N8 C37 C38 -180.0(3) . . . . ?
Fe01 N5 C24 S1 -172.54(16) . . . . ?
Fe01 N5 C24 N4 5.1(4) . . . . ?
Fe01 N5 C30 C25 168.4(3) . . . . ?
Fe01 N5 C30 C29 -11.9(6) . . . . ?
S2 C56 C57 C58 179.6(3) . . . . ?
S1 C25 C30 N5 -0.2(4) . . . . ?
S1 C25 C30 C29 -179.9(3) . . . . ?
S1 C25 C26 C27 179.8(4) . . . . ?
N2 N1 C1 C6 -39.0(4) . . . . ?
N2 N1 C1 C2 138.6(3) . . . . ?
N2 C7 C8 C21 -54.5(5) . . . . ?
N2 C7 C8 C9 122.9(4) . . . . ?
N1 Fe01 N3 N4 -173.9(3) . . . . ?
N1 Fe01 N3 C7 4.4(2) . . . . ?
N1 Fe01 N8 N9 94.1(2) . . . . ?
N1 Fe01 N8 C37 -84.5(3) . . . . ?
N1 N2 C7 N3 -2.4(4) . . . . ?
N1 N2 C7 C8 176.9(3) . . . . ?
N1 C1 C6 C5 177.2(3) . . . . ?
N1 C1 C2 C3 -177.2(3) . . . . ?
N3 N4 C24 S1 172.6(2) . . . . ?
N3 N4 C24 N5 -4.9(4) . . . . ?
N3 C7 C8 C21 124.7(4) . . . . ?
N3 C7 C8 C9 -58.0(5) . . . . ?
N10 Fe01 N3 N4 -83.3(3) . . . . ?
N10 Fe01 N3 C7 95.0(2) . . . . ?
N10 Fe01 N8 N9 2.8(2) . . . . ?
N10 Fe01 N8 C37 -175.7(3) . . . . ?
N10 C61 C60 C59 -178.8(3) . . . . ?
N10 C61 C56 S2 0.0(4) . . . . ?
N10 C61 C56 C57 179.6(3) . . . . ?
N6 Fe01 N3 N4 97.8(3) . . . . ?
N6 Fe01 N3 C7 -83.9(3) . . . . ?
N6 Fe01 N8 N9 -177.9(3) . . . . ?
N6 Fe01 N8 C37 3.5(2) . . . . ?
N6 N7 C37 N8 -3.9(4) . . . . ?
N6 N7 C37 C38 175.3(3) . . . . ?
N6 C31 C36 C35 178.0(4) . . . . ?
N6 C31 C32 C33 -177.0(3) . . . . ?
N8 N9 C55 S2 -178.5(2) . . . . ?
N8 N9 C55 N10 -1.3(4) . . . . ?
N8 C37 C38 C51 -109.1(4) . . . . ?
N8 C37 C38 C39 73.8(5) . . . . ?
N5 Fe01 N3 N4 0.1(2) . . . . ?
N5 Fe01 N3 C7 178.4(3) . . . . ?
N5 Fe01 N8 N9 -80.8(3) . . . . ?
N5 Fe01 N8 C37 100.6(3) . . . . ?
N5 C30 C29 C28 -179.2(4) . . . . ?
N9 N8 C37 N7 -179.5(3) . . . . ?
N9 N8 C37 C38 1.4(5) . . . . ?
N7 N6 C31 C36 -43.0(4) . . . . ?
N7 N6 C31 C32 135.2(3) . . . . ?
N7 C37 C38 C51 71.9(5) . . . . ?
N7 C37 C38 C39 -105.2(4) . . . . ?
N4 N3 C7 N2 175.9(3) . . . . ?
N4 N3 C7 C8 -3.4(5) . . . . ?
C7 N2 N1 Fe01 6.1(4) . . . . ?
C7 N2 N1 C1 176.5(3) . . . . ?
C7 N3 N4 C24 -176.0(3) . . . . ?
C7 C8 C9 C10 -176.0(3) . . . . ?
C21 C8 C9 C10 1.4(6) . . . . ?
C21 C22 C23 C18 0.2(5) . . . . ?
C21 C20 C19 C14 177.7(3) . . . . ?
C21 C20 C19 C18 -0.2(5) . . . . ?
C21 C20 C11 C10 -1.4(5) . . . . ?
C21 C20 C11 C12 179.9(3) . . . . ?
C1 C6 C5 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C55 S2 C56 C61 -0.6(3) . . . . ?
C55 S2 C56 C57 180.0(4) . . . . ?
C55 N10 C61 C60 -179.5(3) . . . . ?
C55 N10 C61 C56 0.7(4) . . . . ?
C8 C21 C22 C23 176.6(3) . . . . ?
C8 C21 C20 C19 -176.6(3) . . . . ?
C8 C21 C20 C11 3.0(5) . . . . ?
C61 N10 C55 S2 -1.2(4) . . . . ?
C61 N10 C55 N9 -178.6(3) . . . . ?
C61 C60 C59 C58 -1.6(6) . . . . ?
C61 C56 C57 C58 0.2(6) . . . . ?
C37 N8 N9 C55 176.7(3) . . . . ?
C37 C38 C39 C40 175.1(4) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C22 C21 C8 C7 -6.0(5) . . . . ?
C22 C21 C8 C9 176.7(3) . . . . ?
C22 C21 C20 C19 3.7(5) . . . . ?
C22 C21 C20 C11 -176.7(3) . . . . ?
C22 C23 C18 C19 3.4(5) . . . . ?
C22 C23 C18 C17 -176.0(3) . . . . ?
C20 C21 C8 C7 174.4(3) . . . . ?
C20 C21 C8 C9 -2.9(5) . . . . ?
C20 C21 C22 C23 -3.8(5) . . . . ?
C20 C19 C14 C13 3.1(5) . . . . ?
C20 C19 C14 C15 -176.5(3) . . . . ?
C20 C19 C18 C23 -3.4(5) . . . . ?
C20 C19 C18 C17 176.1(3) . . . . ?
C20 C11 C10 C9 -0.2(6) . . . . ?
C20 C11 C12 C13 1.6(5) . . . . ?
C23 C18 C17 C16 -179.8(4) . . . . ?
C31 N6 N7 C37 176.5(3) . . . . ?
C31 C36 C35 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 -1.5(6) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C19 C20 C11 C10 178.2(3) . . . . ?
C19 C20 C11 C12 -0.5(5) . . . . ?
C19 C14 C13 C12 -2.0(5) . . . . ?
C19 C14 C15 C16 0.0(5) . . . . ?
C19 C18 C17 C16 0.7(6) . . . . ?
C60 C61 C56 S2 -179.7(3) . . . . ?
C60 C61 C56 C57 -0.2(5) . . . . ?
C11 C20 C19 C14 -1.9(5) . . . . ?
C11 C20 C19 C18 -179.8(3) . . . . ?
C11 C10 C9 C8 0.2(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C10 C11 C12 C13 -177.0(4) . . . . ?
C56 S2 C55 N10 1.0(3) . . . . ?
C56 S2 C55 N9 178.5(3) . . . . ?
C56 C61 C60 C59 0.9(5) . . . . ?
C24 S1 C25 C30 -0.5(3) . . . . ?
C24 S1 C25 C26 -179.4(4) . . . . ?
C24 N5 C30 C25 1.0(4) . . . . ?
C24 N5 C30 C29 -179.3(4) . . . . ?
C25 S1 C24 N5 1.2(3) . . . . ?
C25 S1 C24 N4 -176.5(3) . . . . ?
C25 C30 C29 C28 0.5(6) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C51 C50 C49 C48 0.5(6) . . . . ?
C51 C38 C39 C40 -1.9(6) . . . . ?
C51 C53 C54 C42 179.5(4) . . . . ?
C51 C53 C54 C40 -0.5(6) . . . . ?
C51 C53 C52 C48 0.2(5) . . . . ?
C51 C53 C52 C44 -179.7(3) . . . . ?
C30 N5 C24 S1 -1.5(4) . . . . ?
C30 N5 C24 N4 176.2(3) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
C30 C29 C28 C27 -0.2(7) . . . . ?
C50 C51 C38 C37 3.1(5) . . . . ?
C50 C51 C38 C39 -179.8(4) . . . . ?
C50 C51 C53 C54 -179.0(3) . . . . ?
C50 C51 C53 C52 1.1(5) . . . . ?
C50 C49 C48 C52 0.9(6) . . . . ?
C50 C49 C48 C47 -177.1(4) . . . . ?
C14 C19 C18 C23 178.7(3) . . . . ?
C14 C19 C18 C17 -1.8(5) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C26 C25 C30 N5 178.8(4) . . . . ?
C26 C25 C30 C29 -0.9(6) . . . . ?
C26 C27 C28 C29 0.4(8) . . . . ?
C18 C19 C14 C13 -179.0(3) . . . . ?
C18 C19 C14 C15 1.5(5) . . . . ?
C18 C17 C16 C15 0.7(6) . . . . ?
C12 C11 C10 C9 178.5(4) . . . . ?
C38 C51 C50 C49 179.2(4) . . . . ?
C38 C51 C53 C54 0.3(5) . . . . ?
C38 C51 C53 C52 -179.5(3) . . . . ?
C38 C39 C40 C54 1.8(7) . . . . ?
C36 C31 C32 C33 1.2(6) . . . . ?
C13 C14 C15 C16 -179.6(4) . . . . ?
C59 C58 C57 C56 -0.9(7) . . . . ?
C57 C58 C59 C60 1.6(7) . . . . ?
C53 C51 C50 C49 -1.5(5) . . . . ?
C53 C51 C38 C37 -176.2(3) . . . . ?
C53 C51 C38 C39 0.9(5) . . . . ?
C53 C54 C42 C43 0.5(7) . . . . ?
C53 C54 C40 C39 -0.5(6) . . . . ?
C53 C52 C48 C49 -1.2(5) . . . . ?
C53 C52 C48 C47 176.8(4) . . . . ?
C53 C52 C44 C43 -0.1(6) . . . . ?
C53 C52 C44 C45 -177.9(4) . . . . ?
C49 C48 C47 C46 -180.0(4) . . . . ?
C32 C31 C36 C35 -0.2(6) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C54 C53 C52 C48 -179.6(3) . . . . ?
C54 C53 C52 C44 0.5(5) . . . . ?
C54 C42 C43 C44 -0.1(7) . . . . ?
C52 C53 C54 C42 -0.6(6) . . . . ?
C52 C53 C54 C40 179.4(4) . . . . ?
C52 C48 C47 C46 2.1(7) . . . . ?
C52 C44 C45 C46 0.2(7) . . . . ?
C15 C14 C13 C12 177.5(4) . . . . ?
C48 C52 C44 C43 180.0(4) . . . . ?
C48 C52 C44 C45 2.2(6) . . . . ?
C48 C47 C46 C45 0.3(8) . . . . ?
C42 C54 C40 C39 179.5(4) . . . . ?
C42 C43 C44 C52 0.0(7) . . . . ?
C42 C43 C44 C45 177.6(5) . . . . ?
C40 C54 C42 C43 -179.6(4) . . . . ?
C47 C46 C45 C44 -1.5(7) . . . . ?
C43 C44 C45 C46 -177.4(4) . . . . ?
C44 C52 C48 C49 178.7(4) . . . . ?
C44 C52 C48 C47 -3.3(6) . . . . ?
