#------------------------------------------------------------------------------
#$Date: 2022-10-19 00:58:43 +0300 (Wed, 19 Oct 2022) $
#$Revision: 278628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130874.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_7130874
loop_
_publ_author_name
'Taylor, Lauren L. K.'
'Andrews, Rebecca'
'Sung, April C. Y.'
'Vitorica-Yrezabal, Iñigo J.'
'Riddell, Imogen A.'
_publ_section_title
;
 Synthesis and characterisation of an integratively self-sorted [Fe4L6]8+
 tetrahedron
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04624E
_journal_year                    2022
_chemical_formula_moiety         'C120 H84 Fe4 N24, 8(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C132 H90 F24 Fe4 N26 O24 S8'
_chemical_formula_weight         3360.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-27 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.492(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.990(3)
_cell_length_b                   18.5196(12)
_cell_length_c                   28.075(2)
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      19.9260
_cell_measurement_theta_min      3.0280
_cell_volume                     15136(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  77.00   2.00  129.96    --    9.09  57.00-150.00   45
  2  ω    -10.00  52.00   2.00  129.96    --    9.09 -99.00 -30.00   31
  3  ω    -64.00  42.00   2.00  129.96    --    9.09 -19.00  30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0201066000
_diffrn_orient_matrix_UB_12      0.0141057000
_diffrn_orient_matrix_UB_13      0.0013478000
_diffrn_orient_matrix_UB_21      0.0134117000
_diffrn_orient_matrix_UB_22      0.0138830000
_diffrn_orient_matrix_UB_23      0.0253586000
_diffrn_orient_matrix_UB_31      0.0029549000
_diffrn_orient_matrix_UB_32      0.0328013000
_diffrn_orient_matrix_UB_33      -0.0112264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         2.717
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1348
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3475
_refine_ls_wR_factor_ref         0.3981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4281
_reflns_number_total             7890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04624e2.cif
_cod_data_source_block           air18
_cod_database_code               7130874
_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   0.983
_shelx_estimated_absorpt_t_min   0.825
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_olex2_refinement_description
;
1. Others
 Fixed Sof: C13A(0.5) F14A(0.5) F16A(0.5) F15A(0.5) S9A(0.5) O10A(0.5)
 O11A(0.5) O12A(0.5)
 Fixed Uiso: H9(0.061) H68(0.061) H33(0.061) H50(0.061) H38(0.056) H14(0.065)
 H35(0.07) H17(0.08) H48(0.108) H57(0.088) H36(0.078) H42(0.089) H61(0.091)
 H18(0.082) H45(0.071) H12(0.078) H11(0.083) H70(0.09) H21(0.094) H46(0.096)
 H41(0.085) H24(0.088) H71(0.102) H2(0.104) H58(0.106) H47(0.11) H26(0.096)
 H59(0.099) H23(0.1) H60(0.109) H29(0.097) H22(0.103) H53(0.152) H64(0.108)
 H63(0.124) H5(0.13) H28(0.099) H52(0.138) H62(0.114) H27(0.099) H3(0.128)
 H4(0.158) H8A(0.24) H8B(0.24) H8C(0.24)
 Fixed X: H9(0.333575) H68(0.280914) H33(0.379807) H50(0.26231) H38(0.364885)
 H14(0.201331) H35(0.432167) H17(0.316158) H48(0.423348) H57(0.440384)
 H36(0.443752) H42(0.434711) H61(0.4828) H18(0.333454) H45(0.34905)
 H12(0.249716) H11(0.230438) H70(0.286834) H21(0.136335) H46(0.379792)
 H41(0.430396) H24(0.290669) H71(0.365603) H2(0.405026) H58(0.504036)
 H47(0.418249) H26(0.423805) H59(0.505699) H23(0.256996) H60(0.440874)
 H29(0.460369) H22(0.177648) H53(0.374506) H64(0.438376) H63(0.515481)
 H5(0.272236) H28(0.481831) H52(0.306124) H62(0.534682) H27(0.456462)
 H3(0.369285) H4(0.300152) H8A(0.374714) H8B(0.3703) H8C(0.353202)
 Fixed Y: H9(0.433828) H68(0.27267) H33(0.363758) H50(0.656562) H38(0.5761)
 H14(0.502754) H35(0.558855) H17(0.659847) H48(0.467216) H57(0.681605)
 H36(0.524706) H42(0.394159) H61(0.246146) H18(0.540063) H45(0.681135)
 H12(0.272038) H11(0.393236) H70(0.164723) H21(0.802414) H46(0.632338)
 H41(0.426045) H24(0.771911) H71(0.156047) H2(0.124561) H58(0.743451)
 H47(0.52151) H26(0.240872) H59(0.793033) H23(0.883371) H60(0.788844)
 H29(0.47814) H22(0.896449) H53(0.777941) H64(0.14763) H63(0.132702)
 H5(0.158807) H28(0.41656) H52(0.763627) H62(0.185481) H27(0.299892)
 H3(0.02741) H4(0.042587) H8A(0.428663) H8B(0.444894) H8C(0.370865)
 Fixed Z: H9(0.428319) H68(0.453612) H33(0.562783) H50(0.574599) H38(0.596131)
 H14(0.336697) H35(0.561146) H17(0.354085) H48(0.809549) H57(0.764913)
 H36(0.489677) H42(0.6613) H61(0.505438) H18(0.369037) H45(0.789632)
 H12(0.299706) H11(0.290361) H70(0.578732) H21(0.274547) H46(0.867822)
 H41(0.737693) H24(0.324101) H71(0.606349) H2(0.460449) H58(0.770951)
 H47(0.882913) H26(0.388777) H59(0.69482) H23(0.295503) H60(0.620715)
 H29(0.427763) H22(0.264562) H53(0.548756) H64(0.624991) H63(0.634721)
 H5(0.319236) H28(0.366138) H52(0.481655) H62(0.571512) H27(0.345276)
 H3(0.412428) H4(0.33416) H8A(0.263213) H8B(0.315737) H8C(0.287216)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id C3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.988
_oxdiff_exptl_absorpt_empirical_full_min 0.401
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.34482(6) 0.64907(11) 0.68118(7) 0.0509(8) Uani 1 1 d . . . . .
Fe1 Fe 0.38120(6) 0.28542(11) 0.46611(8) 0.0547(8) Uani 1 1 d . . . . .
S1A S 0.13108(16) 0.3077(3) 0.2400(2) 0.094(2) Uani 0.977(10) 1 d D . P . .
N32 N 0.3997(4) 0.3765(6) 0.5056(4) 0.043(3) Uani 1 1 d . . . . .
N49 N 0.3260(4) 0.6877(6) 0.6086(4) 0.050(3) Uani 1 1 d . . . . .
N39 N 0.3738(4) 0.5614(6) 0.6688(5) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.2148(4) 0.6020(7) 0.3330(4) 0.047(3) Uani 1 1 d . . . . .
N20 N 0.1869(4) 0.7325(6) 0.3052(5) 0.060(3) Uani 1 1 d . U . . .
N8 N 0.3289(4) 0.3311(7) 0.4080(4) 0.052(3) Uani 1 1 d . . . . .
N67 N 0.3445(4) 0.2500(6) 0.5022(5) 0.051(3) Uani 1 1 d . . . . .
N44 N 0.3691(4) 0.6087(8) 0.7525(4) 0.052(3) Uani 1 1 d . . . . .
N56 N 0.4017(4) 0.7018(6) 0.6917(5) 0.052(3) Uani 1 1 d . . . . .
N1 N 0.3607(4) 0.1997(6) 0.4217(5) 0.059(3) Uani 1 1 d . . . . .
N60 N 0.4302(4) 0.2345(6) 0.5241(5) 0.060(3) Uani 1 1 d . U . . .
N25 N 0.4205(4) 0.3231(7) 0.4326(5) 0.079(2) Uani 1 1 d . U . . .
C16 C 0.2483(5) 0.6499(8) 0.3347(5) 0.050(4) Uani 1 1 d . . . . .
O2A O 0.0841(3) 0.3158(7) 0.2074(4) 0.100(4) Uani 0.977(10) 1 d D . P . .
C9 C 0.3164(5) 0.4015(9) 0.4022(6) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.333575 0.433828 0.428319 0.061 Uiso 1 1 calc R U . . .
C68 C 0.2981(5) 0.2498(7) 0.4852(6) 0.051(4) Uani 1 1 d . . . . .
H68 H 0.280914 0.272670 0.453612 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4213(4) 0.4217(9) 0.4872(5) 0.050(4) Uani 1 1 d . . . . .
C33 C 0.3932(4) 0.3963(8) 0.5481(5) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.379807 0.363758 0.562783 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4061(4) 0.4650(8) 0.5709(5) 0.049(4) Uani 1 1 d . . . . .
C50 C 0.2848(5) 0.6826(7) 0.5692(6) 0.051(4) Uani 1 1 d . . . . .
H50 H 0.262310 0.656562 0.574599 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3909(5) 0.5470(10) 0.7586(6) 0.054(4) Uani 1 1 d . . . . .
C13 C 0.2692(5) 0.5035(9) 0.3534(5) 0.054(4) Uani 1 1 d . . . . .
C7 C 0.3038(5) 0.2833(9) 0.3685(7) 0.061(4) Uani 1 1 d . . . . .
C19 C 0.2334(5) 0.7231(8) 0.3210(6) 0.057(4) Uani 1 1 d . U . . .
C10 C 0.2793(5) 0.4274(8) 0.3594(6) 0.052(4) Uani 1 1 d . . . . .
C38 C 0.3775(4) 0.5453(7) 0.6247(5) 0.047(4) Uani 1 1 d . . . . .
H38 H 0.364885 0.576100 0.596131 0.056 Uiso 1 1 calc R U . . .
C65 C 0.4185(5) 0.2060(8) 0.5577(7) 0.067(4) Uani 1 1 d . U . . .
C37 C 0.4006(5) 0.4811(8) 0.6207(5) 0.049(4) Uani 1 1 d . . . . .
C14 C 0.2251(5) 0.5344(10) 0.3403(5) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.201331 0.502754 0.336697 0.065 Uiso 1 1 calc R U . . .
O3A O 0.1590(4) 0.2659(7) 0.2229(5) 0.121(5) Uani 0.977(10) 1 d D . P . .
C40 C 0.3948(5) 0.5188(9) 0.7126(6) 0.061(4) Uani 1 1 d . . . . .
C69 C 0.2745(5) 0.2181(8) 0.5112(6) 0.061(4) Uani 1 1 d . . . . .
C66 C 0.3684(5) 0.2085(9) 0.5460(7) 0.063(4) Uani 1 1 d . . . . .
F6A F 0.1027(5) 0.2812(8) 0.3127(5) 0.160(5) Uani 0.977(10) 1 d D . P . .
C54 C 0.3600(5) 0.7243(9) 0.6012(6) 0.067(5) Uani 1 1 d . . . . .
C30 C 0.4330(6) 0.3905(9) 0.4463(7) 0.079(2) Uani 1 1 d . U . . .
C35 C 0.4246(5) 0.5123(8) 0.5479(6) 0.058(4) Uani 1 1 d . . . . .
H35 H 0.432167 0.558855 0.561146 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2931(5) 0.6267(10) 0.3500(6) 0.067(4) Uani 1 1 d . . . . .
H17 H 0.316158 0.659847 0.354085 0.080 Uiso 1 1 calc R U . . .
C51 C 0.2732(5) 0.7144(9) 0.5194(6) 0.065(4) Uani 1 1 d . . . . .
C48 C 0.4091(6) 0.5118(10) 0.8065(7) 0.090(6) Uani 1 1 d . . . . .
H48 H 0.423348 0.467216 0.809549 0.108 Uiso 1 1 calc R U . . .
C57 C 0.4399(5) 0.7047(9) 0.7353(7) 0.073(5) Uani 1 1 d . . . . .
H57 H 0.440384 0.681605 0.764913 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3221(5) 0.2080(9) 0.3785(6) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.4318(5) 0.4921(9) 0.5060(6) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.443752 0.524706 0.489677 0.078 Uiso 1 1 calc R U . . .
C42 C 0.4200(6) 0.4366(9) 0.6633(7) 0.074(5) Uani 1 1 d . . . . .
H42 H 0.434711 0.394159 0.661300 0.089 Uiso 1 1 calc R U . . .
C61 C 0.4741(5) 0.2257(9) 0.5302(7) 0.076(4) Uani 1 1 d . U . . .
H61 H 0.482800 0.246146 0.505438 0.091 Uiso 1 1 calc R U . . .
O4A O 0.1508(4) 0.3748(6) 0.2609(6) 0.134(5) Uani 0.977(10) 1 d D . P . .
C18 C 0.3033(5) 0.5552(10) 0.3590(6) 0.069(5) Uani 1 1 d . . . . .
H18 H 0.333454 0.540063 0.369037 0.082 Uiso 1 1 calc R U . . .
C45 C 0.3651(5) 0.6380(9) 0.7940(6) 0.060(4) Uani 1 1 d . . . . .
H45 H 0.349050 0.681135 0.789632 0.071 Uiso 1 1 calc R U . . .
C55 C 0.4021(6) 0.7297(9) 0.6475(8) 0.071(5) Uani 1 1 d . . . . .
C12 C 0.2668(6) 0.3051(9) 0.3254(7) 0.065(4) Uani 1 1 d . . . . .
H12 H 0.249716 0.272038 0.299706 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2551(5) 0.3775(11) 0.3204(6) 0.069(5) Uani 1 1 d . . . . .
H11 H 0.230438 0.393236 0.290361 0.083 Uiso 1 1 calc R U . . .
C70 C 0.3008(6) 0.1841(9) 0.5585(7) 0.075(5) Uani 1 1 d . . . . .
H70 H 0.286834 0.164723 0.578732 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1678(6) 0.7968(9) 0.2851(7) 0.078(4) Uani 1 1 d . U . . .
H21 H 0.136335 0.802414 0.274547 0.094 Uiso 1 1 calc R U . . .
C46 C 0.3828(6) 0.6085(11) 0.8402(8) 0.080(5) Uani 1 1 d . . . . .
H46 H 0.379792 0.632338 0.867822 0.096 Uiso 1 1 calc R U . . .
C41 C 0.4171(5) 0.4557(9) 0.7085(7) 0.071(5) Uani 1 1 d . . . . .
H41 H 0.430396 0.426045 0.737693 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2595(6) 0.7786(9) 0.3154(6) 0.074(4) Uani 1 1 d . U . . .
H24 H 0.290669 0.771911 0.324101 0.088 Uiso 1 1 calc R U . . .
C71 C 0.3479(6) 0.1794(9) 0.5751(8) 0.085(5) Uani 1 1 d . . . . .
H71 H 0.365603 0.156047 0.606349 0.102 Uiso 1 1 calc R U . . .
C2 C 0.3773(6) 0.1317(8) 0.4316(7) 0.086(5) Uani 1 1 d . . . . .
H2 H 0.405026 0.124561 0.460449 0.104 Uiso 1 1 calc R U . . .
C58 C 0.4786(6) 0.7400(11) 0.7390(8) 0.089(6) Uani 1 1 d . . . . .
H58 H 0.504036 0.743451 0.770951 0.106 Uiso 1 1 calc R U . . .
C47 C 0.4059(7) 0.5429(11) 0.8500(7) 0.091(6) Uani 1 1 d . . . . .
H47 H 0.418249 0.521510 0.882913 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4311(6) 0.2894(9) 0.3962(6) 0.080(2) Uani 1 1 d . U . . .
H26 H 0.423805 0.240872 0.388777 0.096 Uiso 1 1 calc R U . . .
C59 C 0.4795(6) 0.7706(10) 0.6942(9) 0.083(5) Uani 1 1 d . . . . .
H59 H 0.505699 0.793033 0.694820 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2390(6) 0.8445(9) 0.2966(7) 0.083(5) Uani 1 1 d . U . . .
H23 H 0.256996 0.883371 0.295503 0.100 Uiso 1 1 calc R U . . .
C60 C 0.4415(7) 0.7664(10) 0.6506(8) 0.091(6) Uani 1 1 d . . . . .
H60 H 0.440874 0.788844 0.620715 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4539(5) 0.4294(9) 0.4206(6) 0.081(2) Uani 1 1 d . U . . .
H29 H 0.460369 0.478140 0.427763 0.097 Uiso 1 1 calc R U . . .
C22 C 0.1920(6) 0.8533(9) 0.2794(7) 0.086(5) Uani 1 1 d . U . . .
H22 H 0.177648 0.896449 0.264562 0.103 Uiso 1 1 calc R U . . .
C53 C 0.3514(7) 0.7531(13) 0.5538(8) 0.127(9) Uani 1 1 d . . . . .
H53 H 0.374506 0.777941 0.548756 0.152 Uiso 1 1 calc R U . . .
C64 C 0.4483(6) 0.1671(9) 0.6009(7) 0.090(4) Uani 1 1 d . U . . .
H64 H 0.438376 0.147630 0.624991 0.108 Uiso 1 1 calc R U . . .
C63 C 0.4940(7) 0.1584(10) 0.6069(8) 0.103(5) Uani 1 1 d . U . . .
H63 H 0.515481 0.132702 0.634721 0.124 Uiso 1 1 calc R U . . .
C5 C 0.2999(7) 0.1499(10) 0.3479(8) 0.108(6) Uani 1 1 d . . . . .
H5 H 0.272236 0.158807 0.319236 0.130 Uiso 1 1 calc R U . . .
C28 C 0.4655(6) 0.3935(9) 0.3825(7) 0.083(2) Uani 1 1 d . U . . .
H28 H 0.481831 0.416560 0.366138 0.099 Uiso 1 1 calc R U . . .
C52 C 0.3102(7) 0.7462(12) 0.5144(8) 0.115(8) Uani 1 1 d . . . . .
H52 H 0.306124 0.763627 0.481655 0.138 Uiso 1 1 calc R U . . .
C62 C 0.5050(6) 0.1897(10) 0.5693(8) 0.095(4) Uani 1 1 d . U . . .
H62 H 0.534682 0.185481 0.571512 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4514(6) 0.3238(9) 0.3715(7) 0.082(2) Uani 1 1 d . U . . .
H27 H 0.456462 0.299892 0.345276 0.099 Uiso 1 1 calc R U . . .
C3 C 0.3564(7) 0.0730(10) 0.4023(8) 0.107(6) Uani 1 1 d . . . . .
H3 H 0.369285 0.027410 0.412428 0.128 Uiso 1 1 calc R U . . .
C5A C 0.1295(5) 0.2635(9) 0.2888(7) 0.166(8) Uani 0.977(10) 1 d D . P . .
C4 C 0.3151(8) 0.0808(12) 0.3562(10) 0.132(8) Uani 1 1 d . . . . .
H4 H 0.300152 0.042587 0.334160 0.158 Uiso 1 1 calc R U . . .
F8A F 0.1132(9) 0.1964(8) 0.2801(10) 0.290(11) Uani 0.977(10) 1 d D . P . .
F7A F 0.1698(6) 0.2442(18) 0.3261(8) 0.356(15) Uani 0.977(10) 1 d D . P . .
C37A C 0.5104(9) 0.1046(14) 0.4379(9) 0.35(2) Uiso 1 1 d D U . . .
F40A F 0.4832(9) 0.0653(17) 0.4544(11) 0.353(14) Uiso 1 1 d D U . . .
F38A F 0.5052(8) 0.0805(13) 0.3898(8) 0.280(10) Uiso 1 1 d D U . . .
F39A F 0.5168(14) 0.1760(14) 0.4471(17) 0.64(4) Uiso 1 1 d D U . . .
S33A S 0.5667(8) 0.0639(13) 0.4781(8) 0.488(14) Uiso 1 1 d D U . . .
O36A O 0.5713(8) 0.0769(13) 0.5316(8) 0.255(11) Uiso 1 1 d D U . . .
O34A O 0.5538(13) -0.0101(14) 0.4567(14) 0.44(2) Uiso 1 1 d D U . . .
O35A O 0.5972(9) 0.1070(18) 0.4626(12) 0.356(17) Uiso 1 1 d D U . . .
C29A C 0.4461(6) -0.0359(8) 0.7086(8) 0.232(13) Uani 0.523(10) 1 d DG U P . .
F32A F 0.4282(9) -0.0468(13) 0.6572(8) 0.318(19) Uani 0.523(10) 1 d DG U P . .
F31A F 0.4134(7) -0.0502(11) 0.7249(12) 0.303(18) Uani 0.523(10) 1 d DG U P . .
F30A F 0.4797(8) -0.0830(7) 0.7310(10) 0.216(13) Uani 0.523(10) 1 d DG U P . .
S25A S 0.4666(5) 0.0566(7) 0.7247(6) 0.185(7) Uani 0.523(10) 1 d DG U P . .
O27A O 0.5021(6) 0.0627(9) 0.7061(9) 0.172(12) Uani 0.523(10) 1 d DG U P . .
O28A O 0.4261(6) 0.0988(10) 0.6962(9) 0.259(18) Uani 0.523(10) 1 d DG U P . .
O26A O 0.4825(8) 0.0590(10) 0.7808(6) 0.206(13) Uani 0.523(10) 1 d DG U P . .
C21A C 0.5355(2) 0.3780(4) 0.6576(3) 0.161(6) Uani 1 1 d DG U . . .
F24A F 0.5589(4) 0.3700(7) 0.7089(3) 0.260(7) Uani 1 1 d DG U . . .
F23A F 0.5033(3) 0.3272(5) 0.6414(4) 0.155(4) Uani 1 1 d DG U . . .
F22A F 0.5146(3) 0.4415(4) 0.6487(4) 0.146(4) Uani 1 1 d DG U . . .
S17A S 0.5733(2) 0.3704(4) 0.6239(4) 0.214(4) Uani 1 1 d DG U . . .
O18A O 0.6048(3) 0.4297(5) 0.6442(6) 0.209(9) Uani 1 1 d DG U . . .
O19A O 0.5933(3) 0.3000(4) 0.6391(5) 0.198(8) Uani 1 1 d DG U . . .
O20A O 0.5422(4) 0.3770(6) 0.5695(3) 0.234(9) Uani 1 1 d DG U . . .
C13A C 0.2335(5) 0.4296(7) 0.4713(5) 0.129(7) Uani 0.5 1 d DG U P A -1
F14A F 0.2656(7) 0.3827(7) 0.4734(8) 0.219(11) Uani 0.5 1 d DG U P A -1
F16A F 0.2080(6) 0.4437(10) 0.4212(5) 0.189(11) Uani 0.5 1 d DG U P A -1
F15A F 0.2068(6) 0.3982(9) 0.4908(7) 0.153(9) Uani 0.5 1 d DG U P A -1
S9A S 0.2591(5) 0.5121(6) 0.5069(5) 0.191(6) Uani 0.5 1 d DG U P A -1
O10A O 0.2840(6) 0.4882(11) 0.5600(5) 0.185(13) Uani 0.5 1 d DG U P A -1
O11A O 0.2872(6) 0.5366(9) 0.4813(7) 0.122(9) Uani 0.5 1 d DG U P A -1
O12A O 0.2197(7) 0.5568(8) 0.4984(8) 0.210(16) Uani 0.5 1 d DG U P A -1
N2 N 0.2751(7) 0.4762(10) 0.2304(7) 0.170(8) Uiso 1 1 d DG U . . .
C32 C 0.3108(6) 0.4525(7) 0.2529(6) 0.119(7) Uiso 1 1 d DG U . . .
C8 C 0.3561(7) 0.4216(12) 0.2823(9) 0.160(10) Uiso 1 1 d DG U . . .
H8A H 0.374714 0.428663 0.263213 0.240 Uiso 1 1 d R U . . .
H8B H 0.370300 0.444894 0.315737 0.240 Uiso 1 1 d R U . . .
H8C H 0.353202 0.370865 0.287216 0.240 Uiso 1 1 d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N39 Fe2 N49 94.6(5) . . ?
N39 Fe2 N15 94.9(5) . 2_556 ?
N39 Fe2 N56 87.9(4) . . ?
N15 Fe2 N49 95.4(5) 2_556 . ?
N20 Fe2 N49 87.5(4) 2_556 . ?
N20 Fe2 N39 176.1(5) 2_556 . ?
N20 Fe2 N15 81.6(5) 2_556 2_556 ?
N20 Fe2 N56 95.7(5) 2_556 . ?
N44 Fe2 N49 174.4(5) . . ?
N44 Fe2 N39 81.4(5) . . ?
N44 Fe2 N15 88.8(4) . 2_556 ?
N44 Fe2 N20 96.8(5) . 2_556 ?
N44 Fe2 N56 94.9(5) . . ?
N56 Fe2 N49 81.0(5) . . ?
N56 Fe2 N15 175.7(5) . 2_556 ?
N32 Fe1 N8 93.0(5) . . ?
N32 Fe1 N25 82.2(5) . . ?
N8 Fe1 N25 86.8(5) . . ?
N67 Fe1 N32 95.8(4) . . ?
N67 Fe1 N8 95.0(5) . . ?
N67 Fe1 N1 86.8(4) . . ?
N67 Fe1 N60 81.6(5) . . ?
N67 Fe1 N25 177.4(5) . . ?
N1 Fe1 N32 175.3(5) . . ?
N1 Fe1 N8 82.8(5) . . ?
N1 Fe1 N60 94.7(5) . . ?
N1 Fe1 N25 95.4(5) . . ?
N60 Fe1 N32 89.6(4) . . ?
N60 Fe1 N8 175.9(5) . . ?
N60 Fe1 N25 96.7(5) . . ?
O2A S1A O3A 119.7(8) . . ?
O2A S1A O4A 110.6(8) . . ?
O2A S1A C5A 101.8(8) . . ?
O3A S1A C5A 104.9(8) . . ?
O4A S1A O3A 112.9(8) . . ?
O4A S1A C5A 105.1(10) . . ?
C31 N32 Fe1 113.9(9) . . ?
C31 N32 C33 118.3(12) . . ?
C33 N32 Fe1 127.8(10) . . ?
C50 N49 Fe2 126.7(10) . . ?
C50 N49 C54 119.2(13) . . ?
C54 N49 Fe2 114.1(9) . . ?
C38 N39 Fe2 125.5(10) . . ?
C38 N39 C40 120.3(12) . . ?
C40 N39 Fe2 114.0(10) . . ?
C16 N15 Fe2 113.2(9) . 2_556 ?
C14 N15 Fe2 128.2(9) . 2_556 ?
C14 N15 C16 118.6(12) . . ?
C19 N20 Fe2 114.4(10) . 2_556 ?
C21 N20 Fe2 126.3(10) . 2_556 ?
C21 N20 C19 119.2(12) . . ?
C9 N8 Fe1 128.2(10) . . ?
C9 N8 C7 118.4(12) . . ?
C7 N8 Fe1 113.4(11) . . ?
C68 N67 Fe1 128.5(10) . . ?
C68 N67 C66 115.7(12) . . ?
C66 N67 Fe1 114.7(10) . . ?
C43 N44 Fe2 115.2(10) . . ?
C43 N44 C45 118.5(13) . . ?
C45 N44 Fe2 126.3(12) . . ?
C57 N56 Fe2 126.7(11) . . ?
C57 N56 C55 118.5(13) . . ?
C55 N56 Fe2 114.3(10) . . ?
C6 N1 Fe1 115.2(10) . . ?
C6 N1 C2 115.6(13) . . ?
C2 N1 Fe1 128.7(11) . . ?
C65 N60 Fe1 115.8(10) . . ?
C65 N60 C61 117.9(14) . . ?
C61 N60 Fe1 126.2(11) . . ?
C30 N25 Fe1 111.7(10) . . ?
C30 N25 C26 121.0(14) . . ?
C26 N25 Fe1 127.1(11) . . ?
N15 C16 C19 115.6(12) . . ?
C17 C16 N15 120.2(14) . . ?
C17 C16 C19 124.2(14) . . ?
N8 C9 H9 118.5 . . ?
N8 C9 C10 123.0(13) . . ?
C10 C9 H9 118.5 . . ?
N67 C68 H68 117.5 . . ?
N67 C68 C69 125.0(14) . . ?
C69 C68 H68 117.5 . . ?
N32 C31 C30 113.7(14) . . ?
N32 C31 C36 121.9(12) . . ?
C36 C31 C30 124.3(15) . . ?
N32 C33 H33 119.1 . . ?
N32 C33 C34 121.8(12) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C37 118.4(13) . . ?
C35 C34 C33 117.9(13) . . ?
C35 C34 C37 123.6(13) . . ?
N49 C50 H50 118.1 . . ?
N49 C50 C51 123.8(13) . . ?
C51 C50 H50 118.1 . . ?
N44 C43 C40 115.9(14) . . ?
N44 C43 C48 121.4(14) . . ?
C48 C43 C40 122.7(17) . . ?
C14 C13 C10 125.1(14) . . ?
C18 C13 C10 121.7(14) . . ?
C18 C13 C14 113.2(14) . . ?
N8 C7 C6 113.2(14) . . ?
C12 C7 N8 121.7(14) . . ?
C12 C7 C6 125.1(15) . . ?
N20 C19 C16 113.6(12) . . ?
N20 C19 C24 119.8(14) . . ?
C24 C19 C16 125.9(14) . . ?
C9 C10 C13 120.9(14) . . ?
C9 C10 C11 116.8(14) . . ?
C11 C10 C13 122.1(15) . . ?
N39 C38 H38 119.6 . . ?
N39 C38 C37 120.7(12) . . ?
C37 C38 H38 119.6 . . ?
N60 C65 C66 116.4(15) . . ?
N60 C65 C64 124.0(15) . . ?
C64 C65 C66 119.4(16) . . ?
C38 C37 C34 120.1(13) . . ?
C42 C37 C34 120.4(13) . . ?
C42 C37 C38 119.4(13) . . ?
N15 C14 C13 126.2(13) . . ?
N15 C14 H14 116.9 . . ?
C13 C14 H14 116.9 . . ?
N39 C40 C43 113.5(14) . . ?
N39 C40 C41 118.9(14) . . ?
C41 C40 C43 127.6(16) . . ?
C68 C69 C69 120.5(17) . 2_556 ?
C68 C69 C70 116.6(13) . . ?
C70 C69 C69 122.9(17) . 2_556 ?
N67 C66 C65 111.1(14) . . ?
C71 C66 N67 122.1(14) . . ?
C71 C66 C65 126.7(17) . . ?
N49 C54 C55 113.9(13) . . ?
C53 C54 N49 119.5(14) . . ?
C53 C54 C55 126.5(15) . . ?
N25 C30 C31 117.2(15) . . ?
N25 C30 C29 119.8(15) . . ?
C29 C30 C31 123.0(16) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(14) . . ?
C36 C35 H35 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(14) . . ?
C18 C17 H17 120.1 . . ?
C50 C51 C51 121.2(17) . 2_556 ?
C52 C51 C50 113.1(14) . . ?
C52 C51 C51 125.7(18) . 2_556 ?
C43 C48 H48 119.9 . . ?
C43 C48 C47 120.2(17) . . ?
C47 C48 H48 119.9 . . ?
N56 C57 H57 118.3 . . ?
N56 C57 C58 123.4(16) . . ?
C58 C57 H57 118.3 . . ?
N1 C6 C7 115.0(13) . . ?
N1 C6 C5 121.5(16) . . ?
C5 C6 C7 123.4(16) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.3(14) . . ?
C35 C36 H36 120.3 . . ?
C37 C42 H42 120.7 . . ?
C41 C42 C37 118.5(14) . . ?
C41 C42 H42 120.7 . . ?
N60 C61 H61 118.4 . . ?
C62 C61 N60 123.3(17) . . ?
C62 C61 H61 118.4 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.7(14) . . ?
C17 C18 H18 119.2 . . ?
N44 C45 H45 118.7 . . ?
C46 C45 N44 122.7(16) . . ?
C46 C45 H45 118.7 . . ?
N56 C55 C54 116.3(13) . . ?
N56 C55 C60 118.6(16) . . ?
C60 C55 C54 124.9(17) . . ?
C7 C12 H12 120.7 . . ?
C7 C12 C11 118.6(15) . . ?
C11 C12 H12 120.7 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(14) . . ?
C12 C11 H11 119.3 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.7(15) . . ?
C71 C70 H70 120.2 . . ?
N20 C21 H21 118.3 . . ?
C22 C21 N20 123.4(16) . . ?
C22 C21 H21 118.3 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.6(16) . . ?
C47 C46 H46 118.7 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 121.9(15) . . ?
C42 C41 H41 119.0 . . ?
C19 C24 H24 120.4 . . ?
C19 C24 C23 119.2(15) . . ?
C23 C24 H24 120.4 . . ?
C66 C71 C70 120.2(17) . . ?
C66 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
N1 C2 H2 117.7 . . ?
N1 C2 C3 124.7(18) . . ?
C3 C2 H2 117.7 . . ?
C57 C58 H58 120.6 . . ?
C57 C58 C59 118.9(16) . . ?
C59 C58 H58 120.6 . . ?
C48 C47 H47 122.7 . . ?
C46 C47 C48 114.6(16) . . ?
C46 C47 H47 122.7 . . ?
N25 C26 H26 119.5 . . ?
C27 C26 N25 121.0(16) . . ?
C27 C26 H26 119.5 . . ?
C58 C59 H59 121.4 . . ?
C60 C59 C58 117.3(16) . . ?
C60 C59 H59 121.4 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.8(15) . . ?
C22 C23 H23 119.6 . . ?
C55 C60 H60 118.5 . . ?
C59 C60 C55 123.0(17) . . ?
C59 C60 H60 118.5 . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 118.9(16) . . ?
C28 C29 H29 120.5 . . ?
C21 C22 C23 117.4(16) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.6(16) . . ?
C52 C53 H53 119.7 . . ?
C65 C64 H64 121.2 . . ?
C65 C64 C63 117.6(18) . . ?
C63 C64 H64 121.2 . . ?
C64 C63 H63 121.8 . . ?
C62 C63 C64 116.4(19) . . ?
C62 C63 H63 121.8 . . ?
C6 C5 H5 117.5 . . ?
C4 C5 C6 125(2) . . ?
C4 C5 H5 117.5 . . ?
C29 C28 H28 121.8 . . ?
C27 C28 C29 116.4(16) . . ?
C27 C28 H28 121.8 . . ?
C51 C52 H52 118.3 . . ?
C53 C52 C51 123.4(16) . . ?
C53 C52 H52 118.3 . . ?
C61 C62 C63 120.9(19) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C26 C27 C28 122.7(17) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(19) . . ?
C4 C3 H3 119.8 . . ?
F6A C5A S1A 123.9(12) . . ?
F8A C5A S1A 117.7(14) . . ?
F8A C5A F6A 92.1(14) . . ?
F8A C5A F7A 94(2) . . ?
F7A C5A S1A 116.3(12) . . ?
F7A C5A F6A 106.6(17) . . ?
C5 C4 C3 112.6(19) . . ?
C5 C4 H4 123.7 . . ?
C3 C4 H4 123.7 . . ?
F40A C37A F38A 109.3(18) . . ?
F40A C37A S33A 100.0(17) . . ?
F38A C37A S33A 99.2(16) . . ?
F39A C37A F40A 122(2) . . ?
F39A C37A F38A 117(2) . . ?
F39A C37A S33A 104.6(15) . . ?
O36A S33A C37A 102.6(15) . . ?
O36A S33A O34A 117.4(18) . . ?
O34A S33A C37A 95.3(15) . . ?
O35A S33A C37A 101.4(16) . . ?
O35A S33A O36A 114.8(17) . . ?
O35A S33A O34A 119.4(19) . . ?
F32A C29A F31A 107.4 . . ?
F32A C29A S25A 111.1 . . ?
F31A C29A S25A 110.8 . . ?
F30A C29A F32A 108.4 . . ?
F30A C29A F31A 107.7 . . ?
F30A C29A S25A 111.3 . . ?
O27A S25A C29A 104.0 . . ?
O27A S25A O28A 115.0 . . ?
O27A S25A O26A 114.8 . . ?
O28A S25A C29A 102.9 . . ?
O28A S25A O26A 114.7 . . ?
O26A S25A C29A 103.1 . . ?
F24A C21A F23A 107.5 . . ?
F24A C21A S17A 111.0 . . ?
F23A C21A S17A 110.7 . . ?
F22A C21A F24A 108.4 . . ?
F22A C21A F23A 107.8 . . ?
F22A C21A S17A 111.2 . . ?
O18A S17A C21A 103.9 . . ?
O18A S17A O20A 114.8 . . ?
O19A S17A C21A 102.9 . . ?
O19A S17A O18A 115.0 . . ?
O19A S17A O20A 114.8 . . ?
O20A S17A C21A 103.1 . . ?
F14A C13A F16A 107.5 . . ?
F14A C13A S9A 111.1 . . ?
F16A C13A S9A 110.8 . . ?
F15A C13A F14A 108.3 . . ?
F15A C13A F16A 107.8 . . ?
F15A C13A S9A 111.1 . . ?
O10A S9A C13A 104.0 . . ?
O10A S9A O12A 114.7 . . ?
O11A S9A C13A 102.8 . . ?
O11A S9A O10A 115.0 . . ?
O11A S9A O12A 114.8 . . ?
O12A S9A C13A 103.2 . . ?
N2 C32 C8 179.07(9) . . ?
C32 C8 H8A 109.5 . . ?
C32 C8 H8B 109.5 . . ?
C32 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Fe2 N49 2.004(11) . ?
Fe2 N39 1.970(10) . ?
Fe2 N15 1.982(11) 2_556 ?
Fe2 N20 1.971(11) 2_556 ?
Fe2 N44 1.970(12) . ?
Fe2 N56 1.976(11) . ?
Fe1 N32 1.971(11) . ?
Fe1 N8 1.979(12) . ?
Fe1 N67 1.955(12) . ?
Fe1 N1 1.956(11) . ?
Fe1 N60 1.971(12) . ?
Fe1 N25 1.982(13) . ?
S1A O2A 1.407(7) . ?
S1A O3A 1.408(7) . ?
S1A O4A 1.408(7) . ?
S1A C5A 1.61(2) . ?
N32 C31 1.319(17) . ?
N32 C33 1.343(15) . ?
N49 C50 1.326(16) . ?
N49 C54 1.367(16) . ?
N39 C38 1.325(16) . ?
N39 C40 1.377(17) . ?
N15 C16 1.375(16) . ?
N15 C14 1.290(16) . ?
N20 C19 1.374(17) . ?
N20 C21 1.351(18) . ?
N8 C9 1.353(16) . ?
N8 C7 1.386(17) . ?
N67 C68 1.358(16) . ?
N67 C66 1.380(18) . ?
N44 C43 1.313(17) . ?
N44 C45 1.338(17) . ?
N56 C57 1.326(18) . ?
N56 C55 1.348(18) . ?
N1 C6 1.331(17) . ?
N1 C2 1.351(18) . ?
N60 C65 1.265(18) . ?
N60 C61 1.350(18) . ?
N25 C30 1.320(19) . ?
N25 C26 1.357(18) . ?
C16 C19 1.436(19) . ?
C16 C17 1.382(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(18) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(19) . ?
C31 C30 1.46(2) . ?
C31 C36 1.39(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.408(19) . ?
C34 C37 1.508(19) . ?
C34 C35 1.361(18) . ?
C50 H50 0.9300 . ?
C50 C51 1.417(19) . ?
C43 C40 1.45(2) . ?
C43 C48 1.39(2) . ?
C13 C10 1.440(19) . ?
C13 C14 1.423(19) . ?
C13 C18 1.41(2) . ?
C7 C6 1.49(2) . ?
C7 C12 1.36(2) . ?
C19 C24 1.38(2) . ?
C10 C11 1.40(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.430(18) . ?
C65 C66 1.50(2) . ?
C65 C64 1.39(2) . ?
C37 C42 1.372(19) . ?
C14 H14 0.9300 . ?
C40 C41 1.40(2) . ?
C69 C69 1.42(3) 2_556 ?
C69 C70 1.39(2) . ?
C66 C71 1.35(2) . ?
F6A C5A 1.331(10) . ?
C54 C55 1.43(2) . ?
C54 C53 1.35(2) . ?
C30 C29 1.37(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.342(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.36(2) . ?
C51 C51 1.43(3) 2_556 ?
C51 C52 1.38(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.39(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.37(2) . ?
C6 C5 1.38(2) . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.357(19) . ?
C61 H61 0.9300 . ?
C61 C62 1.31(2) . ?
C18 H18 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.30(2) . ?
C55 C60 1.40(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.38(2) . ?
C11 H11 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.38(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.35(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.39(2) . ?
C41 H41 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.38(2) . ?
C71 H71 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.39(2) . ?
C47 H47 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.29(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.32(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.39(2) . ?
C60 H60 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.43(2) . ?
C22 H22 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.33(2) . ?
C64 H64 0.9300 . ?
C64 C63 1.41(2) . ?
C63 H63 0.9300 . ?
C63 C62 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.36(2) . ?
C52 H52 0.9300 . ?
C62 H62 0.9300 . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.42(3) . ?
C5A F8A 1.331(10) . ?
C5A F7A 1.331(10) . ?
C4 H4 0.9300 . ?
C37A F40A 1.356(14) . ?
C37A F38A 1.364(14) . ?
C37A F39A 1.346(14) . ?
C37A S33A 1.844(19) . ?
S33A O36A 1.468(14) . ?
S33A O34A 1.483(15) . ?
S33A O35A 1.461(14) . ?
C29A F32A 1.3286 . ?
C29A F31A 1.3303 . ?
C29A F30A 1.3247 . ?
C29A S25A 1.8233 . ?
S25A O27A 1.4371 . ?
S25A O28A 1.4382 . ?
S25A O26A 1.4421 . ?
C21A F24A 1.3280 . ?
C21A F23A 1.3283 . ?
C21A F22A 1.3251 . ?
C21A S17A 1.8253 . ?
S17A O18A 1.4383 . ?
S17A O19A 1.4378 . ?
S17A O20A 1.4419 . ?
C13A F14A 1.3277 . ?
C13A F16A 1.3286 . ?
C13A F15A 1.3258 . ?
C13A S9A 1.8234 . ?
S9A O10A 1.4382 . ?
S9A O11A 1.4382 . ?
S9A O12A 1.4427 . ?
N2 C32 1.1378 . ?
C32 C8 1.4554 . ?
C8 H8A 0.9602 . ?
C8 H8B 0.9597 . ?
C8 H8C 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
Fe2 N49 C50 C51 176.6(10) . . . . ?
Fe2 N49 C54 C55 -1.9(17) . . . . ?
Fe2 N49 C54 C53 -179.8(16) . . . . ?
Fe2 N39 C38 C37 177.9(9) . . . . ?
Fe2 N39 C40 C43 0.5(15) . . . . ?
Fe2 N39 C40 C41 -179.0(11) . . . . ?
Fe2 N15 C16 C19 -5.8(14) 2_556 . . . ?
Fe2 N15 C16 C17 172.7(10) 2_556 . . . ?
Fe2 N15 C14 C13 -176.1(10) 2_556 . . . ?
Fe2 N20 C19 C16 11.8(15) 2_556 . . . ?
Fe2 N20 C19 C24 -177.6(11) 2_556 . . . ?
Fe2 N20 C21 C22 176.1(13) 2_556 . . . ?
Fe2 N44 C43 C40 1.3(16) . . . . ?
Fe2 N44 C43 C48 -178.7(12) . . . . ?
Fe2 N44 C45 C46 -178.9(11) . . . . ?
Fe2 N56 C57 C58 177.2(12) . . . . ?
Fe2 N56 C55 C54 6.7(18) . . . . ?
Fe2 N56 C55 C60 -178.2(12) . . . . ?
Fe1 N32 C31 C30 -8.5(15) . . . . ?
Fe1 N32 C31 C36 171.8(10) . . . . ?
Fe1 N32 C33 C34 -176.6(9) . . . . ?
Fe1 N8 C9 C10 179.2(9) . . . . ?
Fe1 N8 C7 C6 -0.4(14) . . . . ?
Fe1 N8 C7 C12 -179.7(11) . . . . ?
Fe1 N67 C68 C69 174.2(10) . . . . ?
Fe1 N67 C66 C65 4.8(14) . . . . ?
Fe1 N67 C66 C71 -179.4(12) . . . . ?
Fe1 N1 C6 C7 6.3(16) . . . . ?
Fe1 N1 C6 C5 -169.9(13) . . . . ?
Fe1 N1 C2 C3 168.7(14) . . . . ?
Fe1 N60 C65 C66 5.8(17) . . . . ?
Fe1 N60 C65 C64 179.1(12) . . . . ?
Fe1 N60 C61 C62 -178.4(13) . . . . ?
Fe1 N25 C30 C31 7.4(19) . . . . ?
Fe1 N25 C30 C29 -169.4(13) . . . . ?
Fe1 N25 C26 C27 169.5(13) . . . . ?
N32 C31 C30 N25 1(2) . . . . ?
N32 C31 C30 C29 177.3(15) . . . . ?
N32 C31 C36 C35 8(2) . . . . ?
N32 C33 C34 C37 -175.9(11) . . . . ?
N32 C33 C34 C35 2(2) . . . . ?
N49 C50 C51 C51 -172.4(11) . . . 2_556 ?
N49 C50 C51 C52 5(2) . . . . ?
N49 C54 C55 N56 -3(2) . . . . ?
N49 C54 C55 C60 -177.9(15) . . . . ?
N49 C54 C53 C52 0(3) . . . . ?
N39 C38 C37 C34 -177.6(12) . . . . ?
N39 C38 C37 C42 -1(2) . . . . ?
N39 C40 C41 C42 2(2) . . . . ?
N15 C16 C19 N20 -3.9(17) . . . . ?
N15 C16 C19 C24 -173.8(14) . . . . ?
N15 C16 C17 C18 6(2) . . . . ?
N20 C19 C24 C23 4(2) . . . . ?
N20 C21 C22 C23 -2(3) . . . . ?
N8 C9 C10 C13 -175.9(12) . . . . ?
N8 C9 C10 C11 -1.6(19) . . . . ?
N8 C7 C6 N1 -3.9(18) . . . . ?
N8 C7 C6 C5 172.3(15) . . . . ?
N8 C7 C12 C11 2(2) . . . . ?
N67 C68 C69 C69 -177.1(12) . . . 2_556 ?
N67 C68 C69 C70 0(2) . . . . ?
N67 C66 C71 C70 7(2) . . . . ?
N44 C43 C40 N39 -1.2(18) . . . . ?
N44 C43 C40 C41 178.2(14) . . . . ?
N44 C43 C48 C47 -2(3) . . . . ?
N44 C45 C46 C47 -2(3) . . . . ?
N56 C57 C58 C59 -4(3) . . . . ?
N56 C55 C60 C59 5(3) . . . . ?
N1 C6 C5 C4 -3(3) . . . . ?
N1 C2 C3 C4 3(3) . . . . ?
N60 C65 C66 N67 -7.0(18) . . . . ?
N60 C65 C66 C71 177.4(16) . . . . ?
N60 C65 C64 C63 -1(3) . . . . ?
N60 C61 C62 C63 0(3) . . . . ?
N25 C30 C29 C28 -6(3) . . . . ?
N25 C26 C27 C28 4(3) . . . . ?
C16 N15 C14 C13 4(2) . . . . ?
C16 C19 C24 C23 173.1(15) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
O2A S1A C5A F6A -47.4(17) . . . . ?
O2A S1A C5A F8A 66.4(15) . . . . ?
O2A S1A C5A F7A 177(2) . . . . ?
C9 N8 C7 C6 177.8(11) . . . . ?
C9 N8 C7 C12 -1.6(19) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C68 N67 C66 C65 173.7(11) . . . . ?
C68 N67 C66 C71 -11(2) . . . . ?
C68 C69 C70 C71 -4(2) . . . . ?
C31 N32 C33 C34 4.1(18) . . . . ?
C31 C30 C29 C28 177.7(15) . . . . ?
C33 N32 C31 C30 170.9(12) . . . . ?
C33 N32 C31 C36 -8.8(19) . . . . ?
C33 C34 C37 C38 -129.7(13) . . . . ?
C33 C34 C37 C42 54.1(19) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C37 C42 C41 175.2(14) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C50 N49 C54 C55 176.5(12) . . . . ?
C50 N49 C54 C53 -1(2) . . . . ?
C50 C51 C52 C53 -7(3) . . . . ?
C43 N44 C45 C46 1(2) . . . . ?
C43 C40 C41 C42 -177.2(15) . . . . ?
C43 C48 C47 C46 2(3) . . . . ?
C13 C10 C11 C12 176.3(13) . . . . ?
C7 N8 C9 C10 1.4(18) . . . . ?
C7 C6 C5 C4 -179(2) . . . . ?
C7 C12 C11 C10 -2(2) . . . . ?
C19 N20 C21 C22 0(2) . . . . ?
C19 C16 C17 C18 -175.9(14) . . . . ?
C19 C24 C23 C22 -5(2) . . . . ?
C10 C13 C14 N15 -177.4(13) . . . . ?
C10 C13 C18 C17 175.6(14) . . . . ?
C38 N39 C40 C43 174.8(12) . . . . ?
C38 N39 C40 C41 -4.7(19) . . . . ?
C38 C37 C42 C41 -1(2) . . . . ?
C65 N60 C61 C62 -1(2) . . . . ?
C65 C66 C71 C70 -178.1(15) . . . . ?
C65 C64 C63 C62 0(3) . . . . ?
C37 C34 C35 C36 174.6(13) . . . . ?
C37 C42 C41 C40 1(2) . . . . ?
C14 N15 C16 C19 174.0(12) . . . . ?
C14 N15 C16 C17 -7.5(19) . . . . ?
C14 C13 C10 C9 -132.3(14) . . . . ?
C14 C13 C10 C11 54(2) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
O3A S1A C5A F6A -172.8(15) . . . . ?
O3A S1A C5A F8A -59.0(15) . . . . ?
O3A S1A C5A F7A 51(2) . . . . ?
C40 N39 C38 C37 4.3(18) . . . . ?
C40 C43 C48 C47 177.5(16) . . . . ?
C69 C69 C70 C71 172.8(14) 2_556 . . . ?
C69 C70 C71 C66 1(3) . . . . ?
C66 N67 C68 C69 7.1(19) . . . . ?
C66 C65 C64 C63 172.1(15) . . . . ?
C54 N49 C50 C51 -1.5(19) . . . . ?
C54 C55 C60 C59 179.5(18) . . . . ?
C54 C53 C52 C51 5(4) . . . . ?
C30 N25 C26 C27 -4(3) . . . . ?
C30 C31 C36 C35 -171.9(14) . . . . ?
C30 C29 C28 C27 5(2) . . . . ?
C35 C34 C37 C38 52.9(19) . . . . ?
C35 C34 C37 C42 -123.3(17) . . . . ?
C17 C16 C19 N20 177.6(13) . . . . ?
C17 C16 C19 C24 8(2) . . . . ?
C51 C51 C52 C53 171(2) 2_556 . . . ?
C48 C43 C40 N39 178.9(14) . . . . ?
C48 C43 C40 C41 -2(3) . . . . ?
C57 N56 C55 C54 179.1(14) . . . . ?
C57 N56 C55 C60 -6(2) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
C6 N1 C2 C3 -3(2) . . . . ?
C6 C7 C12 C11 -177.2(13) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C36 C31 C30 N25 -179.7(14) . . . . ?
C36 C31 C30 C29 -3(2) . . . . ?
C61 N60 C65 C66 -172.2(12) . . . . ?
C61 N60 C65 C64 1(2) . . . . ?
O4A S1A C5A F6A 67.9(16) . . . . ?
O4A S1A C5A F8A -178.3(14) . . . . ?
O4A S1A C5A F7A -68(2) . . . . ?
C18 C13 C10 C9 49.4(19) . . . . ?
C18 C13 C10 C11 -124.6(16) . . . . ?
C18 C13 C14 N15 1(2) . . . . ?
C45 N44 C43 C40 -179.0(12) . . . . ?
C45 N44 C43 C48 1(2) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C55 N56 C57 C58 6(2) . . . . ?
C55 C54 C53 C52 -178(2) . . . . ?
C12 C7 C6 N1 175.5(14) . . . . ?
C12 C7 C6 C5 -8(2) . . . . ?
C21 N20 C19 C16 -171.7(13) . . . . ?
C21 N20 C19 C24 -1(2) . . . . ?
C24 C23 C22 C21 4(3) . . . . ?
C2 N1 C6 C7 179.3(13) . . . . ?
C2 N1 C6 C5 3(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C58 C59 C60 C55 -3(3) . . . . ?
C26 N25 C30 C31 -178.0(14) . . . . ?
C26 N25 C30 C29 5(2) . . . . ?
C29 C28 C27 C26 -4(3) . . . . ?
C53 C54 C55 N56 174.6(19) . . . . ?
C53 C54 C55 C60 0(3) . . . . ?
C64 C65 C66 N67 179.4(13) . . . . ?
C64 C65 C66 C71 4(2) . . . . ?
C64 C63 C62 C61 0(3) . . . . ?
F40A C37A S33A O36A -59(2) . . . . ?
F40A C37A S33A O34A 60(2) . . . . ?
F40A C37A S33A O35A -178(2) . . . . ?
F38A C37A S33A O36A -170.7(19) . . . . ?
F38A C37A S33A O34A -51(2) . . . . ?
F38A C37A S33A O35A 70(2) . . . . ?
F39A C37A S33A O36A 68(2) . . . . ?
F39A C37A S33A O34A -173(2) . . . . ?
F39A C37A S33A O35A -51(2) . . . . ?
F32A C29A S25A O27A -62.4 . . . . ?
F32A C29A S25A O28A 57.8 . . . . ?
F32A C29A S25A O26A 177.5 . . . . ?
F31A C29A S25A O27A 178.3 . . . . ?
F31A C29A S25A O28A -61.5 . . . . ?
F31A C29A S25A O26A 58.2 . . . . ?
F30A C29A S25A O27A 58.4 . . . . ?
F30A C29A S25A O28A 178.7 . . . . ?
F30A C29A S25A O26A -61.7 . . . . ?
F24A C21A S17A O18A -62.4 . . . . ?
F24A C21A S17A O19A 57.8 . . . . ?
F24A C21A S17A O20A 177.5 . . . . ?
F23A C21A S17A O18A 178.2 . . . . ?
F23A C21A S17A O19A -61.6 . . . . ?
F23A C21A S17A O20A 58.1 . . . . ?
F22A C21A S17A O18A 58.3 . . . . ?
F22A C21A S17A O19A 178.6 . . . . ?
F22A C21A S17A O20A -61.7 . . . . ?
F14A C13A S9A O10A -62.4 . . . . ?
F14A C13A S9A O11A 57.9 . . . . ?
F14A C13A S9A O12A 177.6 . . . . ?
F16A C13A S9A O10A 178.2 . . . . ?
F16A C13A S9A O11A -61.6 . . . . ?
F16A C13A S9A O12A 58.1 . . . . ?
F15A C13A S9A O10A 58.4 . . . . ?
F15A C13A S9A O11A 178.6 . . . . ?
F15A C13A S9A O12A -61.7 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.393 0.000 496.5 82.0 ?
2 -0.250 0.107 0.500 496.5 82.6 ?
3 0.250 0.893 0.500 496.5 82.0 ?
4 0.250 0.607 1.000 496.5 82.6 ?
