#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:59:26 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718572.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_7718572
loop_
_publ_author_name
'Vagiakos, Ioannis'
'Tsoureas, Nikolaos'
'Huang, Tianyin'
'Christodoulou, Stella'
'Maron, Laurent'
'Pickl, Thomas'
'Mink, János'
'Halter, Dominik P.'
_publ_section_title
;
 Monomeric M(II) (M = Fe, Co, Ni) complexes supported by bulky aryloxide
 ligands tethered to an arene functionality; synthesis, electrochemistry
 and study of the M(II)-arene interaction.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8683
_journal_page_last               8694
_journal_paper_doi               10.1039/d5dt00482a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C44 H64 Fe O3, 0.5(C4 H8 O)'
_chemical_formula_sum            'C46 H68 Fe O3.5'
_chemical_formula_weight         732.85
_chemical_name_common            2-Fe.THF
_chemical_name_systematic        2-Fe.THF
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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
_audit_creation_date             2024-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                108.448(3)
_cell_angle_beta                 106.081(2)
_cell_angle_gamma                98.129(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7580(11)
_cell_length_b                   13.5926(11)
_cell_length_c                   14.6117(9)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2325
_cell_measurement_theta_min      2.638
_cell_volume                     2060.3(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 16
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.490
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/n-hexane'
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0333
_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)+(0.0425P)²+1.0075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9114
_reflns_number_total             10220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00482a2.cif
_cod_data_source_block           2FeTHF
_cod_depositor_comments
'Adding full bibliography for 7718569--7718574.cif.'
_cod_original_formula_sum        'C46 H68 Fe O3.50'
_cod_database_code               7718572
_shelx_shelxl_version_number     2016/6
_audit_contact_letter            'Date of submission: [Month] [Year].'
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1
 with sigma of 0.02
 O1_1-C1_1 \\sim O1_1-C4_1
 with sigma of 0.02
 O1_1-C2_1 \\sim O1_1-C3_1
 with sigma of 0.04
 C2_1-C4_1 \\sim C1_1-C3_1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C2_1) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 O1_1, C1_1, C2_1, C3_1, C4_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C23(H23), C24(H24), C26(H26), C27(H27), C34(H34), C36(H36)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C)
;
_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
Fe1 Fe 0.58190(2) 0.45051(2) 0.26437(2) 0.01470(5) Uani 1 1 d . . . . .
O1 O 0.66683(8) 0.38796(8) 0.15533(7) 0.02109(19) Uani 1 1 d . . . . .
O2 O 0.48157(8) 0.51363(7) 0.18776(6) 0.01589(17) Uani 1 1 d . . . . .
O3 O 0.55766(8) 0.34754(7) 0.32382(7) 0.01633(17) Uani 1 1 d . . . . .
C1 C 0.77920(12) 0.35266(11) 0.17385(10) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.789025 0.321819 0.227695 0.026 Uiso 1 1 calc R U . . .
H1B H 0.851124 0.413058 0.195545 0.026 Uiso 1 1 calc R U . . .
C2 C 0.76489(13) 0.26854(11) 0.07194(10) 0.0228(3) Uani 1 1 d . . . . .
H2A H 0.716625 0.197870 0.062242 0.027 Uiso 1 1 calc R U . . .
H2B H 0.845309 0.261693 0.065515 0.027 Uiso 1 1 calc R U . . .
C3 C 0.69665(15) 0.31357(14) -0.00375(11) 0.0307(3) Uani 1 1 d . . . . .
H3A H 0.753586 0.368579 -0.011883 0.037 Uiso 1 1 calc R U . . .
H3B H 0.651284 0.256108 -0.071806 0.037 Uiso 1 1 calc R U . . .
C4 C 0.60956(13) 0.36253(11) 0.04557(10) 0.0227(3) Uani 1 1 d . . . . .
H4A H 0.598688 0.428137 0.032080 0.027 Uiso 1 1 calc R U . . .
H4B H 0.528636 0.310977 0.018435 0.027 Uiso 1 1 calc R U . . .
C5 C 0.41040(11) 0.58043(10) 0.20887(9) 0.0145(2) Uani 1 1 d . . . . .
C6 C 0.28149(11) 0.54191(9) 0.17283(9) 0.0147(2) Uani 1 1 d . . . . .
C7 C 0.21194(11) 0.61528(10) 0.19724(9) 0.0159(2) Uani 1 1 d . . . . .
H7 H 0.125530 0.589451 0.173415 0.019 Uiso 1 1 calc R U . . .
C8 C 0.26270(11) 0.72392(10) 0.25451(9) 0.0158(2) Uani 1 1 d . . . . .
C9 C 0.38956(11) 0.76004(10) 0.28712(9) 0.0158(2) Uani 1 1 d . . . . .
H9 H 0.426296 0.834262 0.325238 0.019 Uiso 1 1 calc R U . . .
C10 C 0.46447(10) 0.69160(10) 0.26601(9) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.21902(11) 0.42240(10) 0.10969(9) 0.0172(2) Uani 1 1 d . . . . .
C12 C 0.25464(13) 0.38380(11) 0.01281(10) 0.0231(3) Uani 1 1 d . . . . .
H12A H 0.216431 0.307092 -0.025245 0.035 Uiso 1 1 calc R U . . .
H12B H 0.343734 0.396212 0.032895 0.035 Uiso 1 1 calc R U . . .
H12C H 0.226394 0.423554 -0.030834 0.035 Uiso 1 1 calc R U . . .
C13 C 0.25383(12) 0.35498(10) 0.17517(11) 0.0213(3) Uani 1 1 d . . . . .
H13A H 0.221827 0.278691 0.131766 0.032 Uiso 1 1 calc R U . . .
H13B H 0.218770 0.371934 0.230099 0.032 Uiso 1 1 calc R U . . .
H13C H 0.343068 0.371377 0.205347 0.032 Uiso 1 1 calc R U . . .
C14 C 0.07897(12) 0.39952(11) 0.07281(11) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.043449 0.322681 0.033213 0.036 Uiso 1 1 calc R U . . .
H14B H 0.052002 0.439769 0.029347 0.036 Uiso 1 1 calc R U . . .
H14C H 0.052034 0.421510 0.132311 0.036 Uiso 1 1 calc R U . . .
C15 C 0.18457(11) 0.80359(10) 0.27806(10) 0.0191(2) Uani 1 1 d . . . . .
C16 C 0.05412(12) 0.74768(11) 0.26212(12) 0.0262(3) Uani 1 1 d . . . . .
H16A H 0.009287 0.801635 0.282152 0.039 Uiso 1 1 calc R U . . .
H16B H 0.056950 0.704060 0.304406 0.039 Uiso 1 1 calc R U . . .
H16C H 0.012646 0.701561 0.189607 0.039 Uiso 1 1 calc R U . . .
C17 C 0.17817(16) 0.86472(13) 0.20557(15) 0.0355(4) Uani 1 1 d . . . . .
H17A H 0.130718 0.917691 0.220842 0.053 Uiso 1 1 calc R U . . .
H17B H 0.138605 0.814239 0.134315 0.053 Uiso 1 1 calc R U . . .
H17C H 0.261083 0.901314 0.215180 0.053 Uiso 1 1 calc R U . . .
C18 C 0.24110(15) 0.88279(14) 0.38939(13) 0.0399(4) Uani 1 1 d . . . . .
H18A H 0.188682 0.931497 0.403545 0.060 Uiso 1 1 calc R U . . .
H18B H 0.322290 0.924248 0.400368 0.060 Uiso 1 1 calc R U . . .
H18C H 0.248577 0.843386 0.435628 0.060 Uiso 1 1 calc R U . . .
C19 C 0.60452(11) 0.73517(10) 0.30323(9) 0.0156(2) Uani 1 1 d . . . . .
C20 C 0.64455(12) 0.72416(11) 0.20938(10) 0.0202(2) Uani 1 1 d . . . . .
H20A H 0.733545 0.750929 0.232357 0.030 Uiso 1 1 calc R U . . .
H20B H 0.604963 0.765943 0.172430 0.030 Uiso 1 1 calc R U . . .
H20C H 0.620622 0.648597 0.163641 0.030 Uiso 1 1 calc R U . . .
C21 C 0.64815(11) 0.85432(10) 0.37467(10) 0.0204(2) Uani 1 1 d . . . . .
H21A H 0.737644 0.876805 0.398762 0.031 Uiso 1 1 calc R U . . .
H21B H 0.620616 0.864342 0.433715 0.031 Uiso 1 1 calc R U . . .
H21C H 0.613926 0.897595 0.336982 0.031 Uiso 1 1 calc R U . . .
C22 C 0.66377(10) 0.67273(9) 0.36575(9) 0.0144(2) Uani 1 1 d . . . . .
C23 C 0.75115(10) 0.61767(9) 0.34443(9) 0.0149(2) Uani 1 1 d . . . . .
H23 H 0.786457 0.627048 0.295667 0.018 Uiso 1 1 calc R U . . .
C24 C 0.78691(10) 0.54872(9) 0.39466(9) 0.0145(2) Uani 1 1 d . . . . .
H24 H 0.846349 0.512028 0.379242 0.017 Uiso 1 1 calc R U . . .
C25 C 0.73702(10) 0.53276(9) 0.46695(9) 0.0137(2) Uani 1 1 d . . . . .
C26 C 0.66158(11) 0.59830(10) 0.49681(9) 0.0153(2) Uani 1 1 d . . . . .
H26 H 0.634370 0.596080 0.551748 0.018 Uiso 1 1 calc R U . . .
C27 C 0.62612(11) 0.66646(10) 0.44708(9) 0.0154(2) Uani 1 1 d . . . . .
H27 H 0.574903 0.710042 0.468836 0.019 Uiso 1 1 calc R U . . .
C28 C 0.76485(10) 0.44577(9) 0.50892(9) 0.0140(2) Uani 1 1 d . . . . .
C29 C 0.67213(11) 0.41628(10) 0.55832(10) 0.0178(2) Uani 1 1 d . . . . .
H29A H 0.689708 0.357685 0.580860 0.027 Uiso 1 1 calc R U . . .
H29B H 0.589242 0.393506 0.507954 0.027 Uiso 1 1 calc R U . . .
H29C H 0.678364 0.478860 0.617617 0.027 Uiso 1 1 calc R U . . .
C30 C 0.89222(11) 0.49154(10) 0.59276(9) 0.0169(2) Uani 1 1 d . . . . .
H30A H 0.912596 0.437995 0.622081 0.025 Uiso 1 1 calc R U . . .
H30B H 0.891993 0.556187 0.646941 0.025 Uiso 1 1 calc R U . . .
H30C H 0.953169 0.509582 0.562662 0.025 Uiso 1 1 calc R U . . .
C31 C 0.75529(11) 0.34136(9) 0.42230(9) 0.0145(2) Uani 1 1 d . . . . .
C32 C 0.64230(11) 0.29159(10) 0.33966(9) 0.0153(2) Uani 1 1 d . . . . .
C33 C 0.61847(11) 0.18263(10) 0.27662(9) 0.0171(2) Uani 1 1 d . . . . .
C34 C 0.71542(11) 0.13325(10) 0.28666(10) 0.0186(2) Uani 1 1 d . . . . .
H34 H 0.700775 0.060857 0.242566 0.022 Uiso 1 1 calc R U . . .
C35 C 0.83223(11) 0.18488(10) 0.35800(10) 0.0175(2) Uani 1 1 d . . . . .
C36 C 0.84841(11) 0.28825(10) 0.42761(9) 0.0162(2) Uani 1 1 d . . . . .
H36 H 0.925604 0.323405 0.480326 0.019 Uiso 1 1 calc R U . . .
C37 C 0.48901(11) 0.11937(10) 0.20147(10) 0.0192(2) Uani 1 1 d . . . . .
C38 C 0.39719(12) 0.13284(11) 0.25915(11) 0.0241(3) Uani 1 1 d . . . . .
H38A H 0.314832 0.092090 0.211453 0.036 Uiso 1 1 calc R U . . .
H38B H 0.398569 0.208837 0.287770 0.036 Uiso 1 1 calc R U . . .
H38C H 0.419754 0.106162 0.314917 0.036 Uiso 1 1 calc R U . . .
C39 C 0.45217(12) 0.15754(11) 0.11162(10) 0.0230(3) Uani 1 1 d . . . . .
H39A H 0.369981 0.115466 0.064565 0.034 Uiso 1 1 calc R U . . .
H39B H 0.510487 0.148024 0.074874 0.034 Uiso 1 1 calc R U . . .
H39C H 0.452527 0.233484 0.138114 0.034 Uiso 1 1 calc R U . . .
C40 C 0.47979(13) -0.00113(11) 0.15488(11) 0.0267(3) Uani 1 1 d . . . . .
H40A H 0.395391 -0.039024 0.110157 0.040 Uiso 1 1 calc R U . . .
H40B H 0.503776 -0.028358 0.210120 0.040 Uiso 1 1 calc R U . . .
H40C H 0.534336 -0.012851 0.114668 0.040 Uiso 1 1 calc R U . . .
C41 C 0.93984(12) 0.13227(10) 0.36270(11) 0.0214(3) Uani 1 1 d . . . . .
C42 C 1.03768(14) 0.19656(12) 0.33862(14) 0.0316(3) Uani 1 1 d . . . . .
H42A H 1.106017 0.162608 0.340315 0.047 Uiso 1 1 calc R U . . .
H42B H 1.067229 0.269861 0.389920 0.047 Uiso 1 1 calc R U . . .
H42C H 1.002390 0.198359 0.270212 0.047 Uiso 1 1 calc R U . . .
C43 C 0.90065(14) 0.01644(12) 0.28618(14) 0.0346(4) Uani 1 1 d . . . . .
H43A H 0.971789 -0.014093 0.291752 0.052 Uiso 1 1 calc R U . . .
H43B H 0.866347 0.014807 0.216315 0.052 Uiso 1 1 calc R U . . .
H43C H 0.838684 -0.025654 0.301423 0.052 Uiso 1 1 calc R U . . .
C44 C 0.99575(15) 0.13090(14) 0.47029(13) 0.0337(3) Uani 1 1 d . . . . .
H44A H 1.063702 0.096453 0.472080 0.051 Uiso 1 1 calc R U . . .
H44B H 0.933286 0.090815 0.486677 0.051 Uiso 1 1 calc R U . . .
H44C H 1.025967 0.204569 0.520845 0.051 Uiso 1 1 calc R U . . .
O1_1 O 1.0131(3) -0.1241(2) -0.0368(3) 0.0578(8) Uani 0.5 1 d D U P A -1
C1_1 C 0.9345(8) -0.0657(7) 0.0036(8) 0.071(2) Uani 0.5 1 d D U P A -1
H1A_1 H 0.923883 -0.083019 0.062095 0.085 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.853051 -0.085627 -0.050008 0.085 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.9902(6) 0.0505(4) 0.0381(5) 0.0751(13) Uani 0.5 1 d D U P A -1
H2A_1 H 1.040776 0.080732 0.111843 0.090 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.926739 0.090191 0.026248 0.090 Uiso 0.5 1 calc R U P A -1
C3_1 C 1.0678(10) 0.0548(7) -0.0276(8) 0.0676(18) Uani 0.5 1 d D U P A -1
H3A_1 H 1.019169 0.048786 -0.097152 0.081 Uiso 0.5 1 calc R U P A -1
H3B_1 H 1.136080 0.120163 0.004867 0.081 Uiso 0.5 1 calc R U P A -1
C4_1 C 1.1107(4) -0.0431(3) -0.0285(3) 0.0456(8) Uani 0.5 1 d D U P A -1
H4A_1 H 1.139466 -0.068973 -0.087344 0.055 Uiso 0.5 1 calc R U P A -1
H4B_1 H 1.179978 -0.026264 0.035472 0.055 Uiso 0.5 1 calc R U P A -1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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 C23 88.65(4) . . ?
O1 Fe1 C24 89.32(4) . . ?
O2 Fe1 O1 96.69(4) . . ?
O2 Fe1 O3 136.16(4) . . ?
O2 Fe1 C23 91.02(4) . . ?
O2 Fe1 C24 123.44(4) . . ?
O3 Fe1 O1 106.64(4) . . ?
O3 Fe1 C23 125.36(4) . . ?
O3 Fe1 C24 93.95(4) . . ?
C24 Fe1 C23 32.74(4) . . ?
C1 O1 Fe1 127.04(7) . . ?
C1 O1 C4 109.71(9) . . ?
C4 O1 Fe1 122.88(7) . . ?
C5 O2 Fe1 133.96(8) . . ?
C32 O3 Fe1 118.98(7) . . ?
O1 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
O1 C1 C2 104.64(10) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
C1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
C1 C2 C3 101.87(11) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.39(11) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
O1 C4 C3 105.35(10) . . ?
O1 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O2 C5 C6 120.79(11) . . ?
O2 C5 C10 119.75(10) . . ?
C6 C5 C10 119.45(10) . . ?
C5 C6 C11 121.18(10) . . ?
C7 C6 C5 118.26(11) . . ?
C7 C6 C11 120.55(10) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 C6 123.39(11) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 117.16(11) . . ?
C7 C8 C15 122.58(11) . . ?
C9 C8 C15 120.21(11) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.57(11) . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C19 120.02(10) . . ?
C9 C10 C5 119.16(11) . . ?
C9 C10 C19 120.82(11) . . ?
C6 C11 C12 110.50(10) . . ?
C13 C11 C6 110.47(10) . . ?
C13 C11 C12 110.23(10) . . ?
C14 C11 C6 112.48(10) . . ?
C14 C11 C12 106.68(10) . . ?
C14 C11 C13 106.35(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C8 112.29(11) . . ?
C16 C15 C17 108.52(12) . . ?
C17 C15 C8 108.18(10) . . ?
C18 C15 C8 110.69(11) . . ?
C18 C15 C16 107.58(12) . . ?
C18 C15 C17 109.53(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C10 108.99(10) . . ?
C20 C19 C21 107.62(10) . . ?
C21 C19 C10 112.85(10) . . ?
C22 C19 C10 108.08(9) . . ?
C22 C19 C20 112.59(10) . . ?
C22 C19 C21 106.76(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 123.90(10) . . ?
C23 C22 C27 117.31(11) . . ?
C27 C22 C19 118.75(10) . . ?
Fe1 C23 H23 110.6 . . ?
C22 C23 Fe1 86.72(7) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.39(11) . . ?
C24 C23 Fe1 72.96(7) . . ?
C24 C23 H23 119.8 . . ?
Fe1 C24 H24 110.0 . . ?
C23 C24 Fe1 74.30(7) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 Fe1 86.38(7) . . ?
C25 C24 C23 121.52(11) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.23(11) . . ?
C24 C25 C28 119.85(10) . . ?
C26 C25 C28 122.92(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.79(11) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.82(11) . . ?
C26 C27 H27 119.1 . . ?
C25 C28 C29 111.54(9) . . ?
C25 C28 C30 107.30(9) . . ?
C25 C28 C31 111.11(9) . . ?
C29 C28 C30 108.04(10) . . ?
C29 C28 C31 105.77(10) . . ?
C31 C28 C30 113.10(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 118.50(10) . . ?
C36 C31 C28 122.26(10) . . ?
C36 C31 C32 118.87(11) . . ?
O3 C32 C31 119.96(11) . . ?
O3 C32 C33 120.63(11) . . ?
C33 C32 C31 119.39(11) . . ?
C32 C33 C37 120.99(11) . . ?
C34 C33 C32 117.96(11) . . ?
C34 C33 C37 121.02(11) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.29(11) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 117.02(11) . . ?
C34 C35 C41 122.57(11) . . ?
C36 C35 C41 120.40(11) . . ?
C31 C36 C35 122.26(11) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C33 C37 C38 109.43(10) . . ?
C39 C37 C33 111.11(10) . . ?
C39 C37 C38 109.94(11) . . ?
C39 C37 C40 107.03(11) . . ?
C40 C37 C33 111.87(11) . . ?
C40 C37 C38 107.35(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C35 109.10(11) . . ?
C42 C41 C44 109.00(12) . . ?
C43 C41 C35 112.11(11) . . ?
C43 C41 C42 108.79(12) . . ?
C43 C41 C44 107.51(12) . . ?
C44 C41 C35 110.27(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4_1 O1_1 C1_1 104.0(4) . . ?
O1_1 C1_1 H1A_1 110.0 . . ?
O1_1 C1_1 H1B_1 110.0 . . ?
O1_1 C1_1 C2_1 108.6(6) . . ?
H1A_1 C1_1 H1B_1 108.3 . . ?
C2_1 C1_1 H1A_1 110.0 . . ?
C2_1 C1_1 H1B_1 110.0 . . ?
C1_1 C2_1 H2A_1 111.1 . . ?
C1_1 C2_1 H2B_1 111.1 . . ?
C1_1 C2_1 C3_1 103.4(5) . . ?
H2A_1 C2_1 H2B_1 109.1 . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2B_1 111.1 . . ?
C2_1 C3_1 H3A_1 112.2 . . ?
C2_1 C3_1 H3B_1 112.2 . . ?
H3A_1 C3_1 H3B_1 109.8 . . ?
C4_1 C3_1 C2_1 97.7(5) . . ?
C4_1 C3_1 H3A_1 112.2 . . ?
C4_1 C3_1 H3B_1 112.2 . . ?
O1_1 C4_1 C3_1 109.6(5) . . ?
O1_1 C4_1 H4A_1 109.8 . . ?
O1_1 C4_1 H4B_1 109.8 . . ?
C3_1 C4_1 H4A_1 109.8 . . ?
C3_1 C4_1 H4B_1 109.8 . . ?
H4A_1 C4_1 H4B_1 108.2 . . ?
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 2.1266(9) . ?
Fe1 O2 1.8823(8) . ?
Fe1 O3 1.8944(9) . ?
Fe1 C23 2.4982(12) . ?
Fe1 C24 2.4812(12) . ?
O1 C1 1.4535(15) . ?
O1 C4 1.4595(15) . ?
O2 C5 1.3419(14) . ?
O3 C32 1.3492(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5107(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5223(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5196(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.4169(16) . ?
C5 C10 1.4214(17) . ?
C6 C7 1.3992(16) . ?
C6 C11 1.5389(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3889(17) . ?
C8 C9 1.3943(17) . ?
C8 C15 1.5348(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3918(16) . ?
C10 C19 1.5436(16) . ?
C11 C12 1.5412(18) . ?
C11 C13 1.5384(17) . ?
C11 C14 1.5351(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5313(18) . ?
C15 C17 1.533(2) . ?
C15 C18 1.529(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5401(17) . ?
C19 C21 1.5409(17) . ?
C19 C22 1.5316(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4000(16) . ?
C22 C27 1.4001(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.4036(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3998(16) . ?
C25 C26 1.4009(16) . ?
C25 C28 1.5291(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3884(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.5381(16) . ?
C28 C30 1.5390(16) . ?
C28 C31 1.5388(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4216(16) . ?
C31 C36 1.3921(16) . ?
C32 C33 1.4130(17) . ?
C33 C34 1.3991(17) . ?
C33 C37 1.5389(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3917(18) . ?
C35 C36 1.3992(17) . ?
C35 C41 1.5349(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.5400(18) . ?
C37 C39 1.5362(18) . ?
C37 C40 1.5365(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.5315(19) . ?
C41 C43 1.5286(19) . ?
C41 C44 1.534(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1_1 C1_1 1.431(8) . ?
O1_1 C4_1 1.423(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.482(9) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.503(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.485(8) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
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 C1 C2 151.92(9) . . . . ?
Fe1 O1 C4 C3 -176.21(9) . . . . ?
Fe1 O2 C5 C6 -103.78(12) . . . . ?
Fe1 O2 C5 C10 77.70(14) . . . . ?
Fe1 O3 C32 C31 75.43(12) . . . . ?
Fe1 O3 C32 C33 -106.44(11) . . . . ?
Fe1 C23 C24 C25 -75.55(10) . . . . ?
Fe1 C24 C25 C26 -76.91(10) . . . . ?
Fe1 C24 C25 C28 102.49(10) . . . . ?
O1 Fe1 O2 C5 -170.27(11) . . . . ?
O1 Fe1 O3 C32 35.78(9) . . . . ?
O1 C1 C2 C3 36.12(14) . . . . ?
O2 Fe1 O3 C32 154.91(8) . . . . ?
O2 C5 C6 C7 179.99(10) . . . . ?
O2 C5 C6 C11 0.80(17) . . . . ?
O2 C5 C10 C9 179.82(10) . . . . ?
O2 C5 C10 C19 0.22(16) . . . . ?
O3 Fe1 O2 C5 67.16(12) . . . . ?
O3 C32 C33 C34 170.73(11) . . . . ?
O3 C32 C33 C37 -11.00(17) . . . . ?
C1 O1 C4 C3 -2.72(15) . . . . ?
C1 C2 C3 C4 -37.44(14) . . . . ?
C2 C3 C4 O1 25.28(15) . . . . ?
C4 O1 C1 C2 -21.23(14) . . . . ?
C5 C6 C7 C8 0.33(18) . . . . ?
C5 C6 C11 C12 -57.23(15) . . . . ?
C5 C6 C11 C13 65.01(14) . . . . ?
C5 C6 C11 C14 -176.33(11) . . . . ?
C5 C10 C19 C20 67.44(13) . . . . ?
C5 C10 C19 C21 -173.05(10) . . . . ?
C5 C10 C19 C22 -55.22(14) . . . . ?
C6 C5 C10 C9 1.28(17) . . . . ?
C6 C5 C10 C19 -178.33(10) . . . . ?
C6 C7 C8 C9 1.02(18) . . . . ?
C6 C7 C8 C15 178.35(11) . . . . ?
C7 C6 C11 C12 123.60(12) . . . . ?
C7 C6 C11 C13 -114.15(12) . . . . ?
C7 C6 C11 C14 4.50(16) . . . . ?
C7 C8 C9 C10 -1.24(17) . . . . ?
C7 C8 C15 C16 17.85(17) . . . . ?
C7 C8 C15 C17 -101.89(14) . . . . ?
C7 C8 C15 C18 138.10(14) . . . . ?
C8 C9 C10 C5 0.12(18) . . . . ?
C8 C9 C10 C19 179.72(11) . . . . ?
C9 C8 C15 C16 -164.90(12) . . . . ?
C9 C8 C15 C17 75.36(15) . . . . ?
C9 C8 C15 C18 -44.65(17) . . . . ?
C9 C10 C19 C20 -112.16(12) . . . . ?
C9 C10 C19 C21 7.35(15) . . . . ?
C9 C10 C19 C22 125.18(12) . . . . ?
C10 C5 C6 C7 -1.48(17) . . . . ?
C10 C5 C6 C11 179.33(10) . . . . ?
C10 C19 C22 C23 124.60(12) . . . . ?
C10 C19 C22 C27 -53.06(14) . . . . ?
C11 C6 C7 C8 179.52(11) . . . . ?
C15 C8 C9 C10 -178.64(11) . . . . ?
C19 C22 C23 Fe1 -101.88(11) . . . . ?
C19 C22 C23 C24 -169.93(11) . . . . ?
C19 C22 C27 C26 169.98(11) . . . . ?
C20 C19 C22 C23 4.16(16) . . . . ?
C20 C19 C22 C27 -173.50(11) . . . . ?
C21 C19 C22 C23 -113.74(12) . . . . ?
C21 C19 C22 C27 68.60(13) . . . . ?
C22 C23 C24 Fe1 75.57(10) . . . . ?
C22 C23 C24 C25 0.02(18) . . . . ?
C23 Fe1 O2 C5 -81.51(11) . . . . ?
C23 Fe1 O3 C32 -64.70(10) . . . . ?
C23 C22 C27 C26 -7.83(17) . . . . ?
C23 C24 C25 C26 -7.83(17) . . . . ?
C23 C24 C25 C28 171.57(11) . . . . ?
C24 Fe1 O2 C5 -76.65(11) . . . . ?
C24 Fe1 O3 C32 -54.69(9) . . . . ?
C24 C25 C26 C27 7.82(17) . . . . ?
C24 C25 C28 C29 -161.66(11) . . . . ?
C24 C25 C28 C30 80.20(13) . . . . ?
C24 C25 C28 C31 -43.90(14) . . . . ?
C25 C26 C27 C22 -0.02(18) . . . . ?
C25 C28 C31 C32 -58.72(14) . . . . ?
C25 C28 C31 C36 128.39(12) . . . . ?
C26 C25 C28 C29 17.70(16) . . . . ?
C26 C25 C28 C30 -100.44(13) . . . . ?
C26 C25 C28 C31 135.46(11) . . . . ?
C27 C22 C23 Fe1 75.81(10) . . . . ?
C27 C22 C23 C24 7.76(17) . . . . ?
C28 C25 C26 C27 -171.56(11) . . . . ?
C28 C31 C32 O3 16.91(16) . . . . ?
C28 C31 C32 C33 -161.24(11) . . . . ?
C28 C31 C36 C35 168.93(11) . . . . ?
C29 C28 C31 C32 62.48(13) . . . . ?
C29 C28 C31 C36 -110.41(12) . . . . ?
C30 C28 C31 C32 -179.46(10) . . . . ?
C30 C28 C31 C36 7.65(16) . . . . ?
C31 C32 C33 C34 -11.13(17) . . . . ?
C31 C32 C33 C37 167.14(11) . . . . ?
C32 C31 C36 C35 -3.93(18) . . . . ?
C32 C33 C34 C35 2.50(19) . . . . ?
C32 C33 C37 C38 -51.37(15) . . . . ?
C32 C33 C37 C39 70.23(15) . . . . ?
C32 C33 C37 C40 -170.21(12) . . . . ?
C33 C34 C35 C36 5.29(19) . . . . ?
C33 C34 C35 C41 -175.40(12) . . . . ?
C34 C33 C37 C38 126.85(13) . . . . ?
C34 C33 C37 C39 -111.55(13) . . . . ?
C34 C33 C37 C40 8.01(17) . . . . ?
C34 C35 C36 C31 -4.53(18) . . . . ?
C34 C35 C41 C42 116.55(14) . . . . ?
C34 C35 C41 C43 -4.02(18) . . . . ?
C34 C35 C41 C44 -123.76(14) . . . . ?
C36 C31 C32 O3 -169.95(11) . . . . ?
C36 C31 C32 C33 11.90(17) . . . . ?
C36 C35 C41 C42 -64.17(16) . . . . ?
C36 C35 C41 C43 175.26(13) . . . . ?
C36 C35 C41 C44 55.52(16) . . . . ?
C37 C33 C34 C35 -175.77(12) . . . . ?
C41 C35 C36 C31 176.15(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 26.1(12) . . . . ?
C1_1 O1_1 C4_1 C3_1 -24.5(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -37.6(11) . . . . ?
C2_1 C3_1 C4_1 O1_1 39.3(8) . . . . ?
C4_1 O1_1 C1_1 C2_1 -1.7(8) . . . . ?
