#------------------------------------------------------------------------------
#$Date: 2020-05-05 14:47:48 +0200 (mar 05 de may de 2020) $
#$Revision: 251579 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/62/7126202.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_7126202
loop_
_publ_author_name
'Wright, Mark A.'
'Wooldridge, Tyler'
'O'Connell, Maria A'
'Wright, Joseph A.'
_publ_section_title
;
 Ferracyclic carbonyl complexes as anti-inflammatory agents.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4300
_journal_page_last               4303
_journal_paper_doi               10.1039/d0cc01449d
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C36 H36 Fe2 N4 O16 S2, 3(C H4 O), 1.5(H2 O)'
_chemical_formula_sum            'C39 H51 Fe2 N4 O20.5 S2'
_chemical_formula_weight         1079.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.705(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8608(7)
_cell_length_b                   13.3771(5)
_cell_length_c                   15.4092(5)
_cell_measurement_reflns_used    14750
_cell_measurement_temperature    139.9(8)
_cell_measurement_theta_max      28.7110
_cell_measurement_theta_min      3.2970
_cell_volume                     4816.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   85.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -       16.5972   57.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   87.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -       16.5972   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   58.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -       16.5972  -99.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   85.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -       16.5972   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   78.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -       16.5972   38.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00   49.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -      -20.0347   77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega  -40.00   49.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -      -20.0347   57.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  -21.00   49.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -      -20.0347   57.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega  -78.00   -7.00   1.0000   22.8900
omega____ theta____ kappa____ phi______ frames
    -      -20.0347  126.0000  -63.4732 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0395725000
_diffrn_orient_matrix_UB_12      -0.0284700000
_diffrn_orient_matrix_UB_13      -0.0034281000
_diffrn_orient_matrix_UB_21      0.0239184000
_diffrn_orient_matrix_UB_22      -0.0398496000
_diffrn_orient_matrix_UB_23      0.0156135000
_diffrn_orient_matrix_UB_31      -0.0085070000
_diffrn_orient_matrix_UB_32      0.0203317000
_diffrn_orient_matrix_UB_33      0.0258050000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.305
_diffrn_reflns_theta_min         3.090
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       prism
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11488
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0639
_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)+(0.0936P)²+8.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                8304
_reflns_number_total             11488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01449d2.cif
_cod_data_source_block           matts1
_cod_depositor_comments
'Adding full bibliography for 7126201--7126202.cif.'
_cod_original_formula_sum        'C39 H51 Fe2 N4 O20.50 S2'
_cod_database_code               7126202
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C38H30N2Au
_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   0.831
_shelx_estimated_absorpt_t_min   0.759
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.02(3)
 -0.02(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O21-C39 = O21A-C39A
 1.445 with sigma of 0.005
 H4-H13a
 3.5 with sigma of 0.04
 H19a-H18
 1.85 with sigma of 0.04
 H19b-H4
 1.85 with sigma of 0.04
 H7A-H16
 1.99 with sigma of 0.04
 C39A-O21A \\sim C39-O21
 with sigma of 0.02
 O7-C18 \\sim O7A-C18
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C39A) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(O21) = Uanis(O21A)
Uanis(C39) = Uanis(C39A)
Uanis(O7) = Uanis(O7A)
5. Others
 Sof(O21A)=Sof(H21A)=Sof(C39A)=Sof(H39d)=Sof(H39e)=Sof(H39f)=1-FVAR(1)
 Sof(O21)=Sof(H21)=Sof(C39)=Sof(H39a)=Sof(H39b)=Sof(H39c)=FVAR(1)
 Sof(O7A)=Sof(H7A)=Sof(H18c)=Sof(H18d)=1-FVAR(2)
 Sof(O7)=Sof(H7)=Sof(H18a)=Sof(H18b)=FVAR(2)
 Fixed Sof: H20a(0.5) H20b(0.5)
6.a Free rotating group:
 O19(H19a,H19b), O20(H20a,H20b)
6.b Ternary CH refined with riding coordinates:
 C13(H13a), C14(H14a), C15(H15a), C16(H16), C17(H17), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35)
6.c Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C18(H18c,H18d), C36(H36a,H36b)
6.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4a), C1(H1), C2(H2a), C4(H4b), C5(H5a), C6(H6a), C7(H7b),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25)
6.e Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C39A(H39d,H39e,
 H39f)
6.f Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O6(H6), O7(H7), O7A(H7A), O12(H12), O13(H13), O14(H14),
 O15(H15), O17(H17a), O18(H18), O21(H21), O21A(H21A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.14705(4) 0.71782(9) 0.72438(7) 0.0213(2) Uani 1 1 d . . . . .
Fe2 Fe 0.10975(5) 0.50460(9) 0.83368(7) 0.0235(3) Uani 1 1 d . . . . .
S1 S 0.18033(8) 0.55502(16) 0.75452(12) 0.0234(4) Uani 1 1 d . . . . .
S2 S 0.10419(8) 0.67830(15) 0.84635(12) 0.0217(4) Uani 1 1 d . . . . .
O1 O 0.1752(2) 0.7302(5) 0.5516(3) 0.0281(13) Uani 1 1 d . . . . .
O2 O 0.0565(3) 0.6393(5) 0.5841(4) 0.0348(14) Uani 1 1 d . . . . .
O3 O 0.1054(3) 0.9226(5) 0.6985(4) 0.0382(15) Uani 1 1 d . . . . .
O4 O 0.2818(2) 0.5046(5) 0.6686(4) 0.0294(12) Uani 1 1 d . . . . .
H4 H 0.312799 0.475938 0.678653 0.044 Uiso 1 1 calc DR U . . .
O5 O 0.2876(3) 0.3148(6) 0.5892(4) 0.0396(16) Uani 1 1 d . . . . .
H5 H 0.292970 0.293420 0.541671 0.059 Uiso 1 1 calc R U . . .
O6 O 0.1815(3) 0.2617(5) 0.4689(4) 0.0298(13) Uani 1 1 d . . . . .
H6 H 0.184050 0.200750 0.474028 0.045 Uiso 1 1 calc R U . . .
O7 O 0.0817(8) 0.2121(15) 0.576(2) 0.083(6) Uani 0.71(6) 1 d D . P A 1
H7 H 0.076375 0.167550 0.538566 0.125 Uiso 0.71(6) 1 calc R U P A 1
O7A O 0.080(3) 0.239(4) 0.604(3) 0.083(6) Uani 0.29(6) 1 d D . P A 2
H7A H 0.109167 0.205825 0.608280 0.125 Uiso 0.29(6) 1 calc DR U P A 2
O8 O 0.1345(2) 0.4160(5) 0.6373(4) 0.0309(13) Uani 1 1 d . . . . .
O9 O 0.0025(2) 0.4824(5) 0.8878(4) 0.0320(14) Uani 1 1 d . . . . .
O10 O 0.0131(3) 0.4752(5) 0.6858(4) 0.0331(14) Uani 1 1 d . . . . .
O11 O 0.1342(4) 0.2924(5) 0.8272(5) 0.056(2) Uani 1 1 d . . . . .
O12 O 0.0433(3) 0.8322(6) 0.9517(4) 0.0418(17) Uani 1 1 d . . . . .
H12 H 0.070953 0.795435 0.967587 0.063 Uiso 1 1 calc R U . . .
O13 O -0.0458(3) 0.9575(5) 0.8527(4) 0.0387(15) Uani 1 1 d . . . . .
H13 H -0.046185 0.966610 0.905172 0.058 Uiso 1 1 calc R U . . .
O14 O -0.1279(2) 0.8444(6) 0.7379(4) 0.0394(16) Uani 1 1 d . . . . .
H14 H -0.145083 0.836619 0.686596 0.059 Uiso 1 1 calc R U . . .
O15 O -0.0762(2) 0.7711(5) 0.5674(4) 0.0318(13) Uani 1 1 d . . . . .
H15 H -0.104107 0.770581 0.526292 0.048 Uiso 1 1 calc R U . . .
O16 O 0.0047(2) 0.7088(4) 0.7357(3) 0.0229(11) Uani 1 1 d . . . . .
N1 N 0.2228(3) 0.7564(5) 0.8020(4) 0.0254(14) Uani 1 1 d . . . . .
N2 N 0.2479(3) 0.7560(5) 0.6671(4) 0.0242(14) Uani 1 1 d . . . . .
H2 H 0.271794 0.764971 0.632902 0.029 Uiso 1 1 calc R U . . .
N3 N 0.1642(3) 0.5118(6) 0.9530(4) 0.0276(14) Uani 1 1 d . . . . .
N4 N 0.0802(3) 0.5013(6) 0.9977(4) 0.0262(14) Uani 1 1 d . . . . .
H4A H 0.059552 0.501908 1.037459 0.031 Uiso 1 1 calc R U . . .
C1 C 0.2366(4) 0.7637(7) 0.8916(5) 0.0289(18) Uani 1 1 d . . . . .
H1 H 0.207153 0.767181 0.922887 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2915(4) 0.7661(7) 0.9374(5) 0.0296(18) Uani 1 1 d . . . . .
H2A H 0.298991 0.766750 0.999042 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3373(4) 0.7675(6) 0.8918(5) 0.0284(18) Uani 1 1 d . . . . .
C4 C 0.3950(4) 0.7684(7) 0.9367(6) 0.0317(19) Uani 1 1 d . . . . .
H4B H 0.404134 0.768148 0.998280 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4378(4) 0.7695(8) 0.8882(6) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.475967 0.770713 0.917477 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4246(4) 0.7690(8) 0.7969(6) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.453935 0.770702 0.765288 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3688(4) 0.7659(7) 0.7520(6) 0.0322(19) Uani 1 1 d . . . . .
H7B H 0.360635 0.763624 0.690389 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3241(3) 0.7663(6) 0.7986(5) 0.0240(16) Uani 1 1 d . . . . .
C9 C 0.2651(3) 0.7601(6) 0.7565(5) 0.0227(16) Uani 1 1 d . . . . .
C10 C 0.1905(3) 0.7366(6) 0.6327(5) 0.0238(17) Uani 1 1 d . . . . .
C11 C 0.0898(3) 0.6712(7) 0.6420(5) 0.0246(17) Uani 1 1 d . . . . .
C12 C 0.1216(3) 0.8440(6) 0.7089(5) 0.0235(17) Uani 1 1 d . . . . .
C13 C 0.1794(3) 0.4848(6) 0.6526(5) 0.0248(17) Uani 1 1 d . . . . .
H13A H 0.173963 0.531980 0.602988 0.030 Uiso 1 1 calc DR U . . .
C14 C 0.2376(3) 0.4337(6) 0.6595(5) 0.0234(16) Uani 1 1 d . . . . .
H14A H 0.244542 0.389690 0.711371 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2368(3) 0.3700(7) 0.5751(5) 0.0287(19) Uani 1 1 d . . . . .
H15A H 0.236755 0.415579 0.525280 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1837(4) 0.3053(7) 0.5531(5) 0.0273(18) Uani 1 1 d . . . . .
H16 H 0.186513 0.252014 0.597409 0.033 Uiso 1 1 calc DR U . . .
C17 C 0.1299(3) 0.3663(7) 0.5540(6) 0.0318(19) Uani 1 1 d . . . . .
H17 H 0.127340 0.417908 0.508173 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0760(4) 0.3058(9) 0.5332(8) 0.052(3) Uani 1 1 d D . . . .
H18A H 0.045364 0.342825 0.551364 0.062 Uiso 0.71(6) 1 calc R U P A 1
H18B H 0.065436 0.295614 0.469655 0.062 Uiso 0.71(6) 1 calc R U P A 1
H18C H 0.042650 0.348415 0.528815 0.062 Uiso 0.29(6) 1 calc R U P A 2
H18D H 0.073350 0.270037 0.477756 0.062 Uiso 0.29(6) 1 calc R U P A 2
C19 C 0.2228(4) 0.5177(8) 0.9705(6) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.241574 0.516351 0.923160 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2543(4) 0.5253(8) 1.0526(6) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.293912 0.529203 1.061045 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2277(4) 0.5274(7) 1.1266(5) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.2583(4) 0.5361(8) 1.2156(6) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.297890 0.543315 1.227259 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2298(5) 0.5337(8) 1.2839(6) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.250318 0.540422 1.341746 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1705(4) 0.5216(8) 1.2689(6) 0.041(2) Uani 1 1 d . . . . .
H24 H 0.152100 0.518749 1.316643 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1388(4) 0.5137(7) 1.1832(5) 0.0324(18) Uani 1 1 d . . . . .
H25 H 0.099251 0.506732 1.173216 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1671(3) 0.5164(7) 1.1114(5) 0.0279(17) Uani 1 1 d . . . . .
C27 C 0.1373(3) 0.5100(7) 1.0207(5) 0.0249(16) Uani 1 1 d . . . . .
C28 C 0.0547(3) 0.4912(6) 0.9081(5) 0.0248(17) Uani 1 1 d . . . . .
C29 C 0.0516(3) 0.4908(6) 0.7397(5) 0.0257(17) Uani 1 1 d . . . . .
C30 C 0.1245(4) 0.3747(8) 0.8288(6) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.0300(3) 0.7167(7) 0.8274(4) 0.0214(14) Uani 1 1 d . . . . .
H31 H 0.009509 0.672190 0.860758 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0240(3) 0.8243(6) 0.8582(5) 0.0238(16) Uani 1 1 d . . . . .
H32 H 0.046029 0.869608 0.827930 0.029 Uiso 1 1 calc R U . . .
C33 C -0.0394(3) 0.8542(7) 0.8373(5) 0.0266(17) Uani 1 1 d . . . . .
H33 H -0.058851 0.817153 0.877530 0.032 Uiso 1 1 calc R U . . .
C34 C -0.0689(3) 0.8293(7) 0.7430(5) 0.0257(17) Uani 1 1 d . . . . .
H34 H -0.055318 0.874746 0.701805 0.031 Uiso 1 1 calc R U . . .
C35 C -0.0561(3) 0.7211(7) 0.7207(5) 0.0243(15) Uani 1 1 d . . . . .
H35 H -0.071397 0.676272 0.760567 0.029 Uiso 1 1 calc R U . . .
C36 C -0.0810(4) 0.6923(7) 0.6268(5) 0.0301(19) Uani 1 1 d . . . . .
H36A H -0.061209 0.633815 0.611054 0.036 Uiso 1 1 calc R U . . .
H36B H -0.121036 0.675049 0.621615 0.036 Uiso 1 1 calc R U . . .
O17 O 0.1793(4) 0.0650(5) 0.4760(5) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.190847 0.038554 0.434948 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1427(5) -0.0012(9) 0.5087(8) 0.054(3) Uani 1 1 d . . . . .
H37A H 0.113184 -0.023617 0.460682 0.082 Uiso 1 1 calc R U . . .
H37B H 0.125691 0.032457 0.551909 0.082 Uiso 1 1 calc R U . . .
H37C H 0.164278 -0.057680 0.535674 0.082 Uiso 1 1 calc R U . . .
O18 O 0.3443(3) 0.3607(6) 0.9618(5) 0.0476(18) Uani 1 1 d . . . . .
H18 H 0.335767 0.412720 0.934186 0.071 Uiso 1 1 calc DR U . . .
C38 C 0.3178(5) 0.2790(10) 0.9113(7) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.335966 0.267593 0.862085 0.080 Uiso 1 1 calc R U . . .
H38B H 0.277990 0.293621 0.889827 0.080 Uiso 1 1 calc R U . . .
H38C H 0.321333 0.220245 0.947867 0.080 Uiso 1 1 calc R U . . .
O19 O 0.3419(3) 0.5198(6) 0.8450(4) 0.0409(15) Uani 1 1 d G . . . .
H19A H 0.319723 0.537041 0.879095 0.061 Uiso 1 1 d DG U . . .
H19B H 0.321023 0.522757 0.793196 0.061 Uiso 1 1 d DG U . . .
O20 O 0.000000 0.8920(9) 0.500000 0.064(3) Uani 1 2 d GS TU P . .
H20A H -0.020633 0.851240 0.522119 0.097 Uiso 0.5 1 d G U P . .
H20B H -0.015065 0.948800 0.504545 0.097 Uiso 0.5 1 d G U P . .
O21 O -0.0051(6) 0.0863(11) 0.5652(8) 0.054(3) Uani 0.566(10) 1 d D . P B 1
H21 H 0.026133 0.112083 0.565383 0.082 Uiso 0.566(10) 1 calc R U P B 1
C39 C -0.0187(8) 0.0959(16) 0.6524(9) 0.046(3) Uani 0.566(10) 1 d D U P B 1
H39A H -0.056559 0.122866 0.646805 0.069 Uiso 0.566(10) 1 calc R U P B 1
H39B H 0.008382 0.139876 0.688089 0.069 Uiso 0.566(10) 1 calc R U P B 1
H39C H -0.016946 0.031356 0.680022 0.069 Uiso 0.566(10) 1 calc R U P B 1
O21A O 0.0250(8) 0.1691(12) 0.7031(12) 0.054(3) Uani 0.434(10) 1 d D . P B 2
H21A H 0.032519 0.155996 0.654713 0.082 Uiso 0.434(10) 1 calc R U P B 2
C39A C 0.0072(10) 0.0788(14) 0.7420(15) 0.046(3) Uani 0.434(10) 1 d D U P B 2
H39D H 0.016622 0.021624 0.710038 0.069 Uiso 0.434(10) 1 calc R U P B 2
H39E H -0.033344 0.080699 0.738842 0.069 Uiso 0.434(10) 1 calc R U P B 2
H39F H 0.026667 0.074176 0.802843 0.069 Uiso 0.434(10) 1 calc R U P B 2
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 S2 79.53(7) . . ?
N1 Fe1 S1 83.8(2) . . ?
N1 Fe1 S2 93.76(19) . . ?
C10 Fe1 S1 93.2(2) . . ?
C10 Fe1 S2 171.7(2) . . ?
C10 Fe1 N1 81.4(3) . . ?
C11 Fe1 S1 89.8(3) . . ?
C11 Fe1 S2 95.5(2) . . ?
C11 Fe1 N1 167.6(3) . . ?
C11 Fe1 C10 88.4(3) . . ?
C11 Fe1 C12 92.6(4) . . ?
C12 Fe1 S1 176.2(3) . . ?
C12 Fe1 S2 97.3(2) . . ?
C12 Fe1 N1 94.4(3) . . ?
C12 Fe1 C10 89.9(3) . . ?
S2 Fe2 S1 79.54(7) . . ?
N3 Fe2 S1 93.55(19) . . ?
N3 Fe2 S2 85.1(2) . . ?
C28 Fe2 S1 168.1(3) . . ?
C28 Fe2 S2 89.2(3) . . ?
C28 Fe2 N3 81.6(3) . . ?
C29 Fe2 S1 97.3(2) . . ?
C29 Fe2 S2 97.0(3) . . ?
C29 Fe2 N3 169.2(3) . . ?
C29 Fe2 C28 87.8(3) . . ?
C30 Fe2 S1 95.1(3) . . ?
C30 Fe2 S2 172.0(3) . . ?
C30 Fe2 N3 89.3(4) . . ?
C30 Fe2 C28 95.7(4) . . ?
C30 Fe2 C29 89.6(4) . . ?
Fe1 S1 Fe2 96.86(8) . . ?
C13 S1 Fe1 111.4(3) . . ?
C13 S1 Fe2 114.2(3) . . ?
Fe2 S2 Fe1 96.56(8) . . ?
C31 S2 Fe1 111.9(2) . . ?
C31 S2 Fe2 109.8(3) . . ?
C14 O4 H4 109.5 . . ?
C15 O5 H5 109.5 . . ?
C16 O6 H6 109.5 . . ?
C18 O7 H7 109.5 . . ?
C18 O7A H7A 109.5 . . ?
C13 O8 C17 112.0(6) . . ?
C32 O12 H12 109.5 . . ?
C33 O13 H13 109.5 . . ?
C34 O14 H14 109.5 . . ?
C36 O15 H15 109.5 . . ?
C31 O16 C35 111.3(5) . . ?
C1 N1 Fe1 128.5(5) . . ?
C9 N1 Fe1 112.1(5) . . ?
C9 N1 C1 118.6(7) . . ?
C9 N2 H2 121.1 . . ?
C9 N2 C10 117.8(6) . . ?
C10 N2 H2 121.1 . . ?
C19 N3 Fe2 128.4(5) . . ?
C27 N3 Fe2 112.9(5) . . ?
C27 N3 C19 118.7(7) . . ?
C27 N4 H4A 120.5 . . ?
C27 N4 C28 119.0(6) . . ?
C28 N4 H4A 120.5 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(7) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2A 119.9 . . ?
C1 C2 C3 120.2(7) . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 122.2(8) . . ?
C8 C3 C2 118.1(8) . . ?
C8 C3 C4 119.7(7) . . ?
C3 C4 H4B 120.3 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4B 120.3 . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 C4 120.7(8) . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 C5 120.9(8) . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 H7B 119.9 . . ?
C6 C7 C8 120.3(8) . . ?
C8 C7 H7B 119.9 . . ?
C3 C8 C9 117.4(7) . . ?
C7 C8 C3 119.1(7) . . ?
C7 C8 C9 123.4(7) . . ?
N1 C9 N2 115.2(7) . . ?
N1 C9 C8 122.7(7) . . ?
N2 C9 C8 122.0(7) . . ?
O1 C10 Fe1 129.8(6) . . ?
O1 C10 N2 117.9(6) . . ?
N2 C10 Fe1 112.3(5) . . ?
O2 C11 Fe1 173.7(7) . . ?
O3 C12 Fe1 179.2(9) . . ?
S1 C13 H13A 108.4 . . ?
O8 C13 S1 111.0(5) . . ?
O8 C13 H13A 108.4 . . ?
O8 C13 C14 111.8(7) . . ?
C14 C13 S1 108.6(5) . . ?
C14 C13 H13A 108.4 . . ?
O4 C14 C13 110.9(7) . . ?
O4 C14 H14A 109.0 . . ?
O4 C14 C15 109.7(6) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 C15 109.3(6) . . ?
C15 C14 H14A 109.0 . . ?
O5 C15 C14 107.3(6) . . ?
O5 C15 H15A 108.2 . . ?
O5 C15 C16 113.1(8) . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 C14 111.6(6) . . ?
C16 C15 H15A 108.2 . . ?
O6 C16 C15 108.3(6) . . ?
O6 C16 H16 108.9 . . ?
O6 C16 C17 110.8(7) . . ?
C15 C16 H16 108.9 . . ?
C15 C16 C17 111.1(7) . . ?
C17 C16 H16 108.9 . . ?
O8 C17 C16 110.2(7) . . ?
O8 C17 H17 107.5 . . ?
O8 C17 C18 110.4(7) . . ?
C16 C17 H17 107.5 . . ?
C18 C17 C16 113.4(8) . . ?
C18 C17 H17 107.5 . . ?
O7 C18 C17 112.5(13) . . ?
O7 C18 H18A 109.1 . . ?
O7 C18 H18B 109.1 . . ?
O7A C18 C17 105(3) . . ?
O7A C18 H18C 110.7 . . ?
O7A C18 H18D 110.7 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 H18C 110.7 . . ?
C17 C18 H18D 110.7 . . ?
H18A C18 H18B 107.8 . . ?
H18C C18 H18D 108.8 . . ?
N3 C19 H19 118.5 . . ?
C20 C19 N3 123.0(7) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(8) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 123.6(8) . . ?
C20 C21 C26 118.1(8) . . ?
C22 C21 C26 118.2(8) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(9) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(9) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(8) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C27 116.9(7) . . ?
C25 C26 C21 120.4(7) . . ?
C25 C26 C27 122.8(7) . . ?
N3 C27 N4 114.8(7) . . ?
N3 C27 C26 122.7(7) . . ?
N4 C27 C26 122.6(6) . . ?
O9 C28 Fe2 129.8(6) . . ?
O9 C28 N4 118.5(6) . . ?
N4 C28 Fe2 111.5(5) . . ?
O10 C29 Fe2 173.0(7) . . ?
O11 C30 Fe2 178.9(10) . . ?
S2 C31 H31 108.6 . . ?
O16 C31 S2 110.1(4) . . ?
O16 C31 H31 108.6 . . ?
O16 C31 C32 109.2(6) . . ?
C32 C31 S2 111.5(5) . . ?
C32 C31 H31 108.6 . . ?
O12 C32 C31 110.6(7) . . ?
O12 C32 H32 109.9 . . ?
O12 C32 C33 107.1(6) . . ?
C31 C32 H32 109.9 . . ?
C31 C32 C33 109.3(7) . . ?
C33 C32 H32 109.9 . . ?
O13 C33 C32 110.7(7) . . ?
O13 C33 H33 107.9 . . ?
O13 C33 C34 109.3(7) . . ?
C32 C33 H33 107.9 . . ?
C34 C33 C32 112.9(6) . . ?
C34 C33 H33 107.9 . . ?
O14 C34 C33 106.6(6) . . ?
O14 C34 H34 109.5 . . ?
O14 C34 C35 111.4(7) . . ?
C33 C34 H34 109.5 . . ?
C33 C34 C35 110.3(7) . . ?
C35 C34 H34 109.5 . . ?
O16 C35 C34 108.3(7) . . ?
O16 C35 H35 108.8 . . ?
O16 C35 C36 108.4(6) . . ?
C34 C35 H35 108.8 . . ?
C36 C35 C34 113.6(7) . . ?
C36 C35 H35 108.8 . . ?
O15 C36 C35 111.4(7) . . ?
O15 C36 H36A 109.3 . . ?
O15 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C37 O17 H17A 109.5 . . ?
O17 C37 H37A 109.5 . . ?
O17 C37 H37B 109.5 . . ?
O17 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O18 H18 109.5 . . ?
O18 C38 H38A 109.5 . . ?
O18 C38 H38B 109.5 . . ?
O18 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H19A O19 H19B 104.5 . . ?
H20A O20 H20A 100.3 . 2_556 ?
H20A O20 H20B 104.5 . . ?
H20A O20 H20B 104.5 2_556 2_556 ?
H20A O20 H20B 153.5 . 2_556 ?
H20B O20 H20A 153.5 . 2_556 ?
H20B O20 H20B 53.1 . 2_556 ?
C39 O21 H21 109.5 . . ?
O21 C39 H39A 109.5 . . ?
O21 C39 H39B 109.5 . . ?
O21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39A O21A H21A 109.5 . . ?
O21A C39A H39D 109.5 . . ?
O21A C39A H39E 109.5 . . ?
O21A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 S1 2.332(2) . ?
Fe1 S2 2.374(2) . ?
Fe1 N1 2.023(7) . ?
Fe1 C10 1.931(7) . ?
Fe1 C11 1.779(8) . ?
Fe1 C12 1.793(9) . ?
Fe2 S1 2.369(2) . ?
Fe2 S2 2.338(2) . ?
Fe2 N3 2.026(7) . ?
Fe2 C28 1.920(7) . ?
Fe2 C29 1.800(9) . ?
Fe2 C30 1.778(10) . ?
S1 C13 1.826(8) . ?
S2 C31 1.808(7) . ?
O1 C10 1.232(9) . ?
O2 C11 1.149(10) . ?
O3 C12 1.122(10) . ?
O4 H4 0.8200 . ?
O4 C14 1.404(10) . ?
O5 H5 0.8200 . ?
O5 C15 1.398(10) . ?
O6 H6 0.8200 . ?
O6 C16 1.414(10) . ?
O7 H7 0.8200 . ?
O7 C18 1.408(17) . ?
O7A H7A 0.8200 . ?
O7A C18 1.40(3) . ?
O8 C13 1.396(10) . ?
O8 C17 1.431(10) . ?
O9 C28 1.226(10) . ?
O10 C29 1.126(10) . ?
O11 C30 1.126(11) . ?
O12 H12 0.8200 . ?
O12 C32 1.425(9) . ?
O13 H13 0.8200 . ?
O13 C33 1.415(11) . ?
O14 H14 0.8200 . ?
O14 C34 1.408(9) . ?
O15 H15 0.8200 . ?
O15 C36 1.416(10) . ?
O16 C31 1.422(8) . ?
O16 C35 1.433(8) . ?
N1 C1 1.356(10) . ?
N1 C9 1.340(9) . ?
N2 H2 0.8600 . ?
N2 C9 1.355(10) . ?
N2 C10 1.389(10) . ?
N3 C19 1.373(11) . ?
N3 C27 1.332(9) . ?
N4 H4A 0.8600 . ?
N4 C27 1.342(10) . ?
N4 C28 1.398(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.356(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.415(11) . ?
C3 C4 1.409(12) . ?
C3 C8 1.407(11) . ?
C4 H4B 0.9300 . ?
C4 C5 1.384(12) . ?
C5 H5A 0.9300 . ?
C5 C6 1.378(13) . ?
C6 H6A 0.9300 . ?
C6 C7 1.370(12) . ?
C7 H7B 0.9300 . ?
C7 C8 1.403(11) . ?
C8 C9 1.428(11) . ?
C13 H13A 0.9800 . ?
C13 C14 1.531(10) . ?
C14 H14A 0.9800 . ?
C14 C15 1.551(11) . ?
C15 H15A 0.9800 . ?
C15 C16 1.515(12) . ?
C16 H16 0.9800 . ?
C16 C17 1.522(11) . ?
C17 H17 0.9800 . ?
C17 C18 1.499(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.337(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.413(12) . ?
C21 C22 1.421(12) . ?
C21 C26 1.425(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.365(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(11) . ?
C26 C27 1.436(11) . ?
C31 H31 0.9800 . ?
C31 C32 1.532(11) . ?
C32 H32 0.9800 . ?
C32 C33 1.535(11) . ?
C33 H33 0.9800 . ?
C33 C34 1.518(11) . ?
C34 H34 0.9800 . ?
C34 C35 1.532(12) . ?
C35 H35 0.9800 . ?
C35 C36 1.499(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O17 H17A 0.8200 . ?
O17 C37 1.407(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O18 H18 0.8200 . ?
O18 C38 1.415(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O19 H19A 0.8494 . ?
O19 H19B 0.8508 . ?
O20 H20A 0.85 2_556 ?
O20 H20A 0.8505 . ?
O20 H20B 0.85(18) 2_556 ?
O20 H20B 0.8499 . ?
O21 H21 0.8200 . ?
O21 C39 1.451(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O21A H21A 0.8200 . ?
O21A C39A 1.450(7) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
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 S1 C13 O8 -105.5(5) . . . . ?
Fe1 S1 C13 C14 131.2(5) . . . . ?
Fe1 S2 C31 O16 32.6(6) . . . . ?
Fe1 S2 C31 C32 -88.8(5) . . . . ?
Fe1 N1 C1 C2 163.3(7) . . . . ?
Fe1 N1 C9 N2 11.5(9) . . . . ?
Fe1 N1 C9 C8 -167.5(6) . . . . ?
Fe2 S1 C13 O8 3.0(6) . . . . ?
Fe2 S1 C13 C14 -120.3(5) . . . . ?
Fe2 S2 C31 O16 -73.4(6) . . . . ?
Fe2 S2 C31 C32 165.2(4) . . . . ?
Fe2 N3 C19 C20 177.8(8) . . . . ?
Fe2 N3 C27 N4 1.6(10) . . . . ?
Fe2 N3 C27 C26 -178.6(7) . . . . ?
S1 C13 C14 O4 -61.3(7) . . . . ?
S1 C13 C14 C15 177.6(6) . . . . ?
S2 C31 C32 O12 -64.4(7) . . . . ?
S2 C31 C32 C33 177.9(5) . . . . ?
O4 C14 C15 O5 65.8(9) . . . . ?
O4 C14 C15 C16 -169.7(7) . . . . ?
O5 C15 C16 O6 -67.8(8) . . . . ?
O5 C15 C16 C17 170.3(7) . . . . ?
O6 C16 C17 O8 -175.7(7) . . . . ?
O6 C16 C17 C18 60.0(10) . . . . ?
O8 C13 C14 O4 175.8(6) . . . . ?
O8 C13 C14 C15 54.8(8) . . . . ?
O8 C17 C18 O7 -81.9(17) . . . . ?
O8 C17 C18 O7A -58(3) . . . . ?
O12 C32 C33 O13 68.9(9) . . . . ?
O12 C32 C33 C34 -168.3(7) . . . . ?
O13 C33 C34 O14 -66.3(9) . . . . ?
O13 C33 C34 C35 172.7(6) . . . . ?
O14 C34 C35 O16 -174.3(6) . . . . ?
O14 C34 C35 C36 65.1(9) . . . . ?
O16 C31 C32 O12 173.7(6) . . . . ?
O16 C31 C32 C33 55.9(8) . . . . ?
O16 C35 C36 O15 -81.0(8) . . . . ?
N1 C1 C2 C3 4.1(14) . . . . ?
N3 C19 C20 C21 0.1(16) . . . . ?
C1 N1 C9 N2 -177.8(7) . . . . ?
C1 N1 C9 C8 3.3(12) . . . . ?
C1 C2 C3 C4 -179.0(9) . . . . ?
C1 C2 C3 C8 0.0(13) . . . . ?
C2 C3 C4 C5 179.9(9) . . . . ?
C2 C3 C8 C7 -178.9(8) . . . . ?
C2 C3 C8 C9 -2.2(12) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C3 C8 C9 N1 0.6(12) . . . . ?
C3 C8 C9 N2 -178.3(8) . . . . ?
C4 C3 C8 C7 0.1(13) . . . . ?
C4 C3 C8 C9 176.8(8) . . . . ?
C4 C5 C6 C7 -0.9(16) . . . . ?
C5 C6 C7 C8 1.9(15) . . . . ?
C6 C7 C8 C3 -1.5(14) . . . . ?
C6 C7 C8 C9 -178.0(9) . . . . ?
C7 C8 C9 N1 177.1(8) . . . . ?
C7 C8 C9 N2 -1.7(13) . . . . ?
C8 C3 C4 C5 0.9(13) . . . . ?
C9 N1 C1 C2 -5.8(13) . . . . ?
C9 N2 C10 Fe1 -0.8(9) . . . . ?
C9 N2 C10 O1 -178.1(7) . . . . ?
C10 N2 C9 N1 -7.4(11) . . . . ?
C10 N2 C9 C8 171.6(7) . . . . ?
C13 O8 C17 C16 63.1(9) . . . . ?
C13 O8 C17 C18 -170.9(8) . . . . ?
C13 C14 C15 O5 -172.4(7) . . . . ?
C13 C14 C15 C16 -47.9(9) . . . . ?
C14 C15 C16 O6 171.1(7) . . . . ?
C14 C15 C16 C17 49.2(9) . . . . ?
C15 C16 C17 O8 -55.3(9) . . . . ?
C15 C16 C17 C18 -179.6(8) . . . . ?
C16 C17 C18 O7 42.3(18) . . . . ?
C16 C17 C18 O7A 66(3) . . . . ?
C17 O8 C13 S1 174.9(5) . . . . ?
C17 O8 C13 C14 -63.7(8) . . . . ?
C19 N3 C27 N4 -178.2(8) . . . . ?
C19 N3 C27 C26 1.6(13) . . . . ?
C19 C20 C21 C22 -179.5(10) . . . . ?
C19 C20 C21 C26 3.0(15) . . . . ?
C20 C21 C22 C23 -177.5(10) . . . . ?
C20 C21 C26 C25 177.3(9) . . . . ?
C20 C21 C26 C27 -3.6(13) . . . . ?
C21 C22 C23 C24 0.9(16) . . . . ?
C21 C26 C27 N3 1.5(13) . . . . ?
C21 C26 C27 N4 -178.8(8) . . . . ?
C22 C21 C26 C25 -0.4(13) . . . . ?
C22 C21 C26 C27 178.7(9) . . . . ?
C22 C23 C24 C25 -1.4(16) . . . . ?
C23 C24 C25 C26 1.1(15) . . . . ?
C24 C25 C26 C21 -0.2(14) . . . . ?
C24 C25 C26 C27 -179.2(9) . . . . ?
C25 C26 C27 N3 -179.5(8) . . . . ?
C25 C26 C27 N4 0.2(14) . . . . ?
C26 C21 C22 C23 0.0(15) . . . . ?
C27 N3 C19 C20 -2.4(15) . . . . ?
C27 N4 C28 Fe2 -5.4(10) . . . . ?
C27 N4 C28 O9 179.4(8) . . . . ?
C28 N4 C27 N3 2.4(12) . . . . ?
C28 N4 C27 C26 -177.3(8) . . . . ?
C31 O16 C35 C34 67.2(8) . . . . ?
C31 O16 C35 C36 -169.0(7) . . . . ?
C31 C32 C33 O13 -171.3(6) . . . . ?
C31 C32 C33 C34 -48.4(9) . . . . ?
C32 C33 C34 O14 170.1(7) . . . . ?
C32 C33 C34 C35 49.0(9) . . . . ?
C33 C34 C35 O16 -56.2(8) . . . . ?
C33 C34 C35 C36 -176.7(7) . . . . ?
C34 C35 C36 O15 39.4(9) . . . . ?
C35 O16 C31 S2 169.5(6) . . . . ?
C35 O16 C31 C32 -67.7(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.02(3)
2 -0.02(3)
