#------------------------------------------------------------------------------
#$Date: 2022-07-05 01:49:21 +0300 (Tue, 05 Jul 2022) $
#$Revision: 276550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710676.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_7710676
loop_
_publ_author_name
'Lu, Ting-ting'
'Fan, Ying-yi'
'Wang, Xiao-ning'
'Wang, Qiang'
'Li, Bao'
_publ_section_title
;
 Microporous chromium-organic framework fabricated via solvent-assisted
 metal metathesis for C2H2/CO2 Separation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01546C
_journal_year                    2022
_chemical_formula_moiety         'C66 H40 Fe3 N3 O20 S2'
_chemical_formula_sum            'C66 H40 Fe3 N3 O20 S2'
_chemical_formula_weight         1426.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-08 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.1830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.4082(10)
_cell_length_b                   26.2769(9)
_cell_length_c                   18.7449(6)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.28
_cell_volume                     14344.0(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           'Synchrotron radiation X-rays'
_diffrn_radiation_wavelength     0.77488
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_number            11343
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26.498
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.455
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.745551
_exptl_absorpt_correction_T_min  0.416595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1018 before and 0.0648 after correction.
 The Ratio of minimum to maximum transmission is 0.56.

Final HKLF 4 output contains 61361 reflections, Rint = 0.0642
 (24658 with I > 3sig(I), Rint = 0.0492)
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.661
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         11343
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0875
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2841
_refine_ls_wR_factor_ref         0.2970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8151
_reflns_number_total             11343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01546c2.cif
_cod_data_source_block           1
_cod_database_code               7710676
_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   0.951
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N2-C25
 1.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H13)=Sof(C33)=Sof(H33)=Sof(C17)=Sof(C35)=Sof(H35)=Sof(C9)=Sof(H9)=
 Sof(C37)=Sof(H37)=Sof(C19)=1-FVAR(1)
 Sof(H3)=Sof(C27)=Sof(H27)=Sof(C7)=Sof(H7)=Sof(C29)=Sof(C15)=Sof(H15)=Sof(C31)=
 Sof(H31)=Sof(C2)=FVAR(1)
 Fixed Sof: H2A(0.5) H2B(0.5)
5.a Rotating group:
 N1(H1A,H1B)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C24(H24), C30(H30), C32(H32), C34(H34), C36(H36),
 C38(H38), C39(H39), C5(H5), C21(H21), C23(H23), C3(H3), C13(H13), C27(H27),
 C7(H7), C15(H15), C31(H31), C33(H33), C35(H35), C9(H9), C37(H37)
5.d Fitted hexagon refined as free rotating group:
 C21(C11,C23,C3,C25,C13), C27(C7,C29,C15,C31,C2)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
'-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 0.500000 0.35013(3) 0.500000 0.0429(3) Uani 1 2 d S T P . .
Fe2 Fe 0.45563(2) 0.24053(2) 0.40149(4) 0.0482(2) Uani 1 1 d . . . . .
S03 S 0.13131(5) 0.500000 0.16311(10) 0.0546(4) Uani 1 2 d S T P . .
O1 O 0.500000 0.27689(14) 0.500000 0.0443(9) Uani 1 2 d S T P . .
O4 O 0.06598(10) 0.30141(11) 0.5361(2) 0.0583(8) Uani 1 1 d . . . . .
O6 O 0.48512(9) 0.35674(11) 0.38108(17) 0.0504(7) Uani 1 1 d . . . . .
O8 O 0.40387(10) 0.28847(12) 0.37243(19) 0.0585(8) Uani 1 1 d . . . . .
O10 O 0.43312(10) 0.35494(11) 0.46109(18) 0.0509(7) Uani 1 1 d . . . . .
O12 O 0.47004(11) 0.27817(12) 0.32490(18) 0.0588(8) Uani 1 1 d . . . . .
O13 O 0.00010(11) 0.31163(11) 0.4092(2) 0.0587(8) Uani 1 1 d . . . . .
O7 O 0.08149(13) 0.500000 0.1240(3) 0.0645(11) Uani 1 2 d S T P . .
O2 O 0.40875(11) 0.20066(13) 0.2982(2) 0.0747(10) Uani 1 1 d . . . . .
O9 O 0.500000 0.42745(17) 0.500000 0.0703(12) Uani 1 2 d S T P . .
O5 O 0.15013(15) 0.500000 0.1102(3) 0.0627(11) Uani 1 2 d S T P . .
C1 C 0.39963(15) 0.32849(16) 0.4080(3) 0.0495(10) Uani 1 1 d . . . . .
C4 C 0.35288(14) 0.34286(16) 0.3834(3) 0.0500(10) Uani 1 1 d . . . . .
C6 C 0.47912(15) 0.32474(18) 0.3259(3) 0.0563(11) Uani 1 1 d . . . . .
C8 C 0.04387(15) 0.31408(16) 0.4596(3) 0.0533(11) Uani 1 1 d . . . . .
C10 C 0.13039(14) 0.42525(16) 0.2649(3) 0.0535(10) Uani 1 1 d . . . . .
H10 H 0.101210 0.437187 0.247607 0.064 Uiso 1 1 calc R U . . .
C12 C 0.07067(15) 0.33399(16) 0.4240(3) 0.0563(11) Uani 1 1 d . . . . .
C14 C 0.15489(13) 0.44799(15) 0.2309(3) 0.0485(10) Uani 1 1 d . . . . .
C16 C 0.19756(14) 0.42971(16) 0.2561(3) 0.0529(10) Uani 1 1 d . . . . .
H16 H 0.213790 0.444717 0.234821 0.064 Uiso 1 1 calc R U . . .
C18 C 0.26472(15) 0.37226(17) 0.3390(3) 0.0569(11) Uani 1 1 d . . . . .
N1 N 0.21124(16) 0.32624(17) 0.3993(4) 0.0926(16) Uani 1 1 d . . . . .
H1A H 0.239535 0.321810 0.413095 0.111 Uiso 1 1 d R U . . .
H1B H 0.211829 0.331425 0.445814 0.111 Uiso 1 1 d R U . . .
C20 C 0.21739(14) 0.38978(16) 0.3121(3) 0.0545(11) Uani 1 1 d . . . . .
C22 C 0.14856(14) 0.38676(17) 0.3217(3) 0.0572(11) Uani 1 1 d . . . . .
C24 C 0.11694(16) 0.34650(18) 0.4778(3) 0.0619(12) Uani 1 1 d . . . . .
H24 H 0.130938 0.343771 0.535965 0.074 Uiso 1 1 calc R U . . .
C26 C 0.12340(14) 0.36727(16) 0.3597(3) 0.0566(11) Uani 1 1 d . . . . .
C28 C 0.19320(16) 0.36637(18) 0.3473(3) 0.0639(12) Uani 1 1 d . . . . .
C30 C 0.07600(16) 0.35462(17) 0.3050(3) 0.0612(11) Uani 1 1 d . . . . .
H30 H 0.062340 0.356837 0.246886 0.073 Uiso 1 1 calc R U . . .
C32 C 0.05053(15) 0.33922(17) 0.3377(3) 0.0603(12) Uani 1 1 d . . . . .
H32 H 0.019431 0.332227 0.301707 0.072 Uiso 1 1 calc R U . . .
C34 C 0.34460(15) 0.39020(19) 0.4038(3) 0.0681(13) Uani 1 1 d . . . . .
H34 H 0.368923 0.412687 0.433972 0.082 Uiso 1 1 calc R U . . .
N2 N 0.500000 0.3447(3) 0.000000 0.118(3) Uani 1 2 d DS T P . .
H2A H 0.498806 0.325311 0.037736 0.142 Uiso 0.5 1 calc R U P . .
H2B H 0.501195 0.325313 -0.037737 0.142 Uiso 0.5 1 calc R U P . .
C36 C 0.14164(15) 0.36305(18) 0.4432(3) 0.0625(12) Uani 1 1 d . . . . .
H36 H 0.172355 0.371670 0.479446 0.075 Uiso 1 1 calc R U . . .
C38 C 0.31776(17) 0.3104(2) 0.3432(4) 0.0772(15) Uani 1 1 d . . . . .
H38 H 0.323045 0.277988 0.330053 0.093 Uiso 1 1 calc R U . . .
C39 C 0.30074(16) 0.40501(18) 0.3803(3) 0.0684(13) Uani 1 1 d . . . . .
H39 H 0.295804 0.437689 0.392960 0.082 Uiso 1 1 calc R U . . .
C5 C 0.27250(18) 0.3242(2) 0.3199(4) 0.0865(17) Uani 1 1 d . . . . .
H5 H 0.248485 0.301026 0.292265 0.104 Uiso 1 1 calc R U . . .
C21 C 0.5795(2) 0.4329(2) 0.1513(3) 0.133(3) Uani 1 1 d G . . . .
H21 H 0.587828 0.445789 0.203821 0.160 Uiso 1 1 calc R U . . .
C11 C 0.6017(2) 0.4496(2) 0.1119(4) 0.125(3) Uani 1 1 d G . . . .
C23 C 0.5892(2) 0.4303(3) 0.0334(4) 0.157(4) Uani 1 1 d G . . . .
H23 H 0.604145 0.441472 0.006993 0.189 Uiso 1 1 calc R U . . .
C3 C 0.5544(2) 0.3942(3) -0.0056(3) 0.157(4) Uani 1 1 d G . . . .
H3 H 0.546081 0.381315 -0.058124 0.189 Uiso 0.553(7) 1 calc R U P A 1
C25 C 0.5322(2) 0.3775(3) 0.0338(4) 0.141(3) Uani 1 1 d DG . . . .
C13 C 0.5447(2) 0.3968(2) 0.1123(4) 0.149(3) Uani 1 1 d G . . . .
H13 H 0.529763 0.385632 0.138702 0.178 Uiso 0.447(7) 1 calc R U P A 2
C27 C 0.5036(3) 0.30886(16) 0.2219(4) 0.072(3) Uani 0.553(7) 1 d G . P A 1
H27 H 0.500150 0.274279 0.227516 0.086 Uiso 0.553(7) 1 calc R U P A 1
C7 C 0.5186(3) 0.32518(19) 0.1699(4) 0.083(3) Uani 0.553(7) 1 d G . P A 1
H7 H 0.525104 0.301527 0.140755 0.099 Uiso 0.553(7) 1 calc R U P A 1
C29 C 0.5238(3) 0.3769(2) 0.1614(4) 0.094(4) Uani 0.553(7) 1 d G . P A 1
C15 C 0.5141(2) 0.41223(16) 0.2049(4) 0.071(3) Uani 0.553(7) 1 d G U P A 1
H15 H 0.517548 0.446808 0.199253 0.085 Uiso 0.553(7) 1 calc R U P A 1
C31 C 0.4991(2) 0.39590(18) 0.2569(4) 0.056(2) Uani 0.553(7) 1 d G U P A 1
H31 H 0.492593 0.419560 0.286014 0.068 Uiso 0.553(7) 1 calc R U P A 1
C2 C 0.4939(3) 0.34422(19) 0.2654(4) 0.047(2) Uani 0.553(7) 1 d G . P A 1
C33 C 0.4653(4) 0.4115(4) 0.1555(6) 0.067(3) Uani 0.447(7) 1 d . . P A 2
H33 H 0.465754 0.446299 0.147100 0.080 Uiso 0.447(7) 1 calc R U P A 2
C17 C 0.4581(3) 0.3750(4) 0.0909(6) 0.060(3) Uani 0.447(7) 1 d . U P A 2
C35 C 0.4668(4) 0.3062(4) 0.1853(7) 0.060(3) Uani 0.447(7) 1 d . U P A 2
H35 H 0.468028 0.271447 0.196018 0.072 Uiso 0.447(7) 1 calc R U P A 2
C9 C 0.4714(4) 0.3926(4) 0.2297(6) 0.054(3) Uani 0.447(7) 1 d . U P A 2
H9 H 0.476359 0.415249 0.271871 0.065 Uiso 0.447(7) 1 calc R U P A 2
C37 C 0.4613(4) 0.3257(4) 0.1092(6) 0.067(3) Uani 0.447(7) 1 d . U P A 2
H37 H 0.459915 0.302569 0.070338 0.080 Uiso 0.447(7) 1 calc R U P A 2
C19 C 0.4703(4) 0.3428(4) 0.2426(6) 0.045(3) Uani 0.447(7) 1 d . U P A 2
S1 S 0.63957(13) 0.500000 0.1540(2) 0.1286(10) Uani 1 2 d S T P . .
O11 O 0.6586(3) 0.500000 0.2414(5) 0.163(4) Uani 1 2 d S T P . .
O3 O 0.6698(3) 0.500000 0.1234(6) 0.154(3) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0019 '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 0.3104 0.9913 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0103 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1294 0.1474 '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 O6 94.96(8) . 2_656 ?
O1 Fe1 O6 94.95(8) . . ?
O1 Fe1 O10 93.60(8) . 2_656 ?
O1 Fe1 O10 93.60(8) . . ?
O1 Fe1 O9 180.0 . . ?
O6 Fe1 O6 170.09(17) 2_656 . ?
O6 Fe1 O10 87.89(11) 2_656 . ?
O6 Fe1 O10 87.89(11) . 2_656 ?
O6 Fe1 O10 91.49(11) . . ?
O6 Fe1 O10 91.49(11) 2_656 2_656 ?
O6 Fe1 O9 85.05(8) . . ?
O6 Fe1 O9 85.04(8) 2_656 . ?
O10 Fe1 O10 172.81(17) 2_656 . ?
O10 Fe1 O9 86.40(8) . . ?
O10 Fe1 O9 86.40(8) 2_656 . ?
O1 Fe2 O4 93.70(11) . 7_556 ?
O1 Fe2 O8 94.89(11) . . ?
O1 Fe2 O12 94.02(11) . . ?
O1 Fe2 O13 94.94(12) . 8 ?
O1 Fe2 O2 178.87(14) . . ?
O4 Fe2 O2 85.38(14) 7_556 . ?
O8 Fe2 O4 87.26(12) . 7_556 ?
O8 Fe2 O12 91.04(12) . . ?
O8 Fe2 O2 85.72(13) . . ?
O12 Fe2 O4 172.21(13) . 7_556 ?
O12 Fe2 O2 86.91(14) . . ?
O13 Fe2 O4 95.04(12) 8 7_556 ?
O13 Fe2 O8 169.73(13) 8 . ?
O13 Fe2 O12 85.33(12) 8 . ?
O13 Fe2 O2 84.50(13) 8 . ?
O7 S03 C14 109.36(16) . . ?
O7 S03 C14 109.36(16) . 6_565 ?
O5 S03 O7 119.4(3) . . ?
O5 S03 C14 107.20(17) . . ?
O5 S03 C14 107.19(17) . 6_565 ?
C14 S03 C14 103.1(3) 6_565 . ?
Fe2 O1 Fe1 120.00(10) . . ?
Fe2 O1 Fe1 120.00(10) 2_656 . ?
Fe2 O1 Fe2 119.99(19) . 2_656 ?
C8 O4 Fe2 128.3(3) . 7_556 ?
C6 O6 Fe1 133.2(3) . . ?
C1 O8 Fe2 134.2(3) . . ?
C1 O10 Fe1 129.8(2) . . ?
C6 O12 Fe2 128.3(2) . . ?
C8 O13 Fe2 129.7(3) . 8_455 ?
O8 C1 C4 116.9(4) . . ?
O10 C1 O8 123.4(4) . . ?
O10 C1 C4 119.7(4) . . ?
C34 C4 C1 120.0(4) . . ?
C38 C4 C1 121.5(4) . . ?
C38 C4 C34 118.4(4) . . ?
O6 C6 C2 113.8(4) . . ?
O6 C6 C19 119.7(6) . . ?
O12 C6 O6 126.2(4) . . ?
O12 C6 C2 118.9(4) . . ?
O12 C6 C19 112.4(6) . . ?
O4 C8 O13 125.8(4) . . ?
O4 C8 C12 117.4(4) . . ?
O13 C8 C12 116.8(4) . . ?
C14 C10 H10 119.1 . . ?
C22 C10 H10 119.1 . . ?
C22 C10 C14 121.8(4) . . ?
C24 C12 C8 119.8(4) . . ?
C32 C12 C8 120.8(4) . . ?
C32 C12 C24 119.3(4) . . ?
C10 C14 S03 119.8(3) . . ?
C16 C14 S03 121.6(3) . . ?
C16 C14 C10 118.6(4) . . ?
C14 C16 H16 118.8 . . ?
C14 C16 C20 122.3(4) . . ?
C20 C16 H16 118.8 . . ?
C39 C18 C20 119.6(4) . . ?
C39 C18 C5 118.9(4) . . ?
C5 C18 C20 121.4(4) . . ?
H1A N1 H1B 107.3 . . ?
C28 N1 H1A 109.3 . . ?
C28 N1 H1B 111.0 . . ?
C16 C20 C18 119.8(3) . . ?
C16 C20 C28 119.9(4) . . ?
C28 C20 C18 120.2(4) . . ?
C10 C22 C26 119.6(4) . . ?
C10 C22 C28 120.0(4) . . ?
C28 C22 C26 120.3(4) . . ?
C12 C24 H24 120.6 . . ?
C36 C24 C12 118.8(4) . . ?
C36 C24 H24 120.6 . . ?
C30 C26 C22 118.3(4) . . ?
C36 C26 C22 124.0(4) . . ?
C36 C26 C30 117.6(4) . . ?
N1 C28 C20 120.6(4) . . ?
N1 C28 C22 122.0(4) . . ?
C20 C28 C22 117.3(4) . . ?
C26 C30 H30 119.8 . . ?
C32 C30 C26 120.3(4) . . ?
C32 C30 H30 119.8 . . ?
C12 C32 H32 119.7 . . ?
C30 C32 C12 120.6(4) . . ?
C30 C32 H32 119.7 . . ?
C4 C34 H34 119.4 . . ?
C4 C34 C39 121.2(4) . . ?
C39 C34 H34 119.4 . . ?
H2A N2 H2B 110.2 . . ?
C25 N2 H2A 112.8 . . ?
C25 N2 H2A 112.8 2_655 . ?
C25 N2 H2B 112.8 . . ?
C25 N2 H2B 112.8 2_655 . ?
C25 N2 C25 94.8(11) . 2_655 ?
C24 C36 H36 118.4 . . ?
C26 C36 C24 123.3(4) . . ?
C26 C36 H36 118.4 . . ?
C4 C38 H38 119.2 . . ?
C4 C38 C5 121.5(5) . . ?
C5 C38 H38 119.2 . . ?
C18 C39 C34 120.7(4) . . ?
C18 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C18 C5 C38 119.1(5) . . ?
C18 C5 H5 120.4 . . ?
C38 C5 H5 120.4 . . ?
C11 C21 H21 120.0 . . ?
C11 C21 C13 120.0 . . ?
C13 C21 H21 120.0 . . ?
C21 C11 C23 120.0 . . ?
C21 C11 S1 119.6(3) . . ?
C23 C11 S1 119.8(3) . . ?
C11 C23 H23 120.0 . . ?
C3 C23 C11 120.0 . . ?
C3 C23 H23 120.0 . . ?
C23 C3 H3 120.0 . . ?
C23 C3 C17 117.9(5) . 2_655 ?
C25 C3 C23 120.0 . . ?
C25 C3 H3 120.0 . . ?
C25 C3 C17 122.1(5) . 2_655 ?
N2 C25 C3 121.9(4) . . ?
N2 C25 C25 42.6(6) . 2_655 ?
N2 C25 C13 118.1(4) . . ?
C3 C25 C25 115.3(6) . 2_655 ?
C3 C25 C13 120.0 . . ?
C13 C25 C25 107.7(6) . 2_655 ?
C21 C13 H13 120.0 . . ?
C21 C13 C29 117.7(4) . . ?
C25 C13 C21 120.0 . . ?
C25 C13 H13 120.0 . . ?
C25 C13 C29 122.1(4) . . ?
C7 C27 H27 120.0 . . ?
C7 C27 C2 120.0 . . ?
C2 C27 H27 120.0 . . ?
C27 C7 H7 120.0 . . ?
C29 C7 C27 120.0 . . ?
C29 C7 H7 120.0 . . ?
C7 C29 C13 122.3(4) . . ?
C7 C29 C15 120.0 . . ?
C15 C29 C13 117.4(4) . . ?
C29 C15 H15 120.0 . . ?
C31 C15 C29 120.0 . . ?
C31 C15 H15 120.0 . . ?
C15 C31 H31 120.0 . . ?
C15 C31 C2 120.0 . . ?
C2 C31 H31 120.0 . . ?
C27 C2 C6 118.8(4) . . ?
C31 C2 C6 121.1(3) . . ?
C31 C2 C27 120.0 . . ?
C17 C33 H33 121.1 . . ?
C9 C33 H33 121.1 . . ?
C9 C33 C17 117.8(10) . . ?
C37 C17 C33 118.2(9) . . ?
C37 C35 H35 122.3 . . ?
C19 C35 H35 122.3 . . ?
C19 C35 C37 115.4(10) . . ?
C33 C9 H9 119.0 . . ?
C19 C9 C33 122.0(10) . . ?
C19 C9 H9 119.0 . . ?
C17 C37 C35 123.8(9) . . ?
C17 C37 H37 118.1 . . ?
C35 C37 H37 118.1 . . ?
C35 C19 C6 117.9(9) . . ?
C9 C19 C6 119.3(9) . . ?
C9 C19 C35 122.4(9) . . ?
C11 S1 C11 100.3(7) 6_565 . ?
O11 S1 C11 107.6(5) . 6_565 ?
O11 S1 C11 107.6(3) . . ?
O11 S1 O3 118.8(6) . . ?
O3 S1 C11 110.4(3) . . ?
O3 S1 C11 110.4(5) . 6_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.925(4) . ?
Fe1 O6 2.011(2) 2_656 ?
Fe1 O6 2.011(2) . ?
Fe1 O10 2.014(3) 2_656 ?
Fe1 O10 2.014(3) . ?
Fe1 O9 2.032(5) . ?
Fe2 O1 1.9106(19) . ?
Fe2 O4 2.015(3) 7_556 ?
Fe2 O8 2.006(3) . ?
Fe2 O12 2.011(3) . ?
Fe2 O13 2.001(3) 8 ?
Fe2 O2 2.030(3) . ?
S03 O7 1.462(4) . ?
S03 O5 1.444(4) . ?
S03 C14 1.745(4) 6_565 ?
S03 C14 1.745(4) . ?
O4 C8 1.259(5) . ?
O6 C6 1.262(5) . ?
O8 C1 1.294(5) . ?
O10 C1 1.257(5) . ?
O12 C6 1.261(5) . ?
O13 C8 1.284(5) . ?
C1 C4 1.468(6) . ?
C4 C34 1.375(6) . ?
C4 C38 1.337(7) . ?
C6 C2 1.557(5) . ?
C6 C19 1.502(11) . ?
C8 C12 1.492(5) . ?
C10 H10 0.9300 . ?
C10 C14 1.430(5) . ?
C10 C22 1.356(6) . ?
C12 C24 1.396(6) . ?
C12 C32 1.385(7) . ?
C14 C16 1.368(5) . ?
C16 H16 0.9300 . ?
C16 C20 1.380(6) . ?
C18 C20 1.498(6) . ?
C18 C39 1.362(7) . ?
C18 C5 1.378(7) . ?
N1 H1A 0.8719 . ?
N1 H1B 0.8715 . ?
N1 C28 1.343(6) . ?
C20 C28 1.446(5) . ?
C22 C26 1.474(5) . ?
C22 C28 1.447(6) . ?
C24 H24 0.9300 . ?
C24 C36 1.387(6) . ?
C26 C30 1.428(6) . ?
C26 C36 1.345(7) . ?
C30 H30 0.9300 . ?
C30 C32 1.372(6) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C34 C39 1.384(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C25 1.274(6) . ?
N2 C25 1.274(8) 2_655 ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C38 C5 1.423(7) . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C21 C11 1.3900 . ?
C21 C13 1.3900 . ?
C11 C23 1.3900 . ?
C11 S1 1.725(5) . ?
C23 H23 0.9300 . ?
C23 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C25 1.3900 . ?
C3 C17 1.505(10) 2_655 ?
C25 C25 1.876(12) 2_655 ?
C25 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C29 1.530(5) . ?
C27 H27 0.9300 . ?
C27 C7 1.3900 . ?
C27 C2 1.3900 . ?
C7 H7 0.9300 . ?
C7 C29 1.3900 . ?
C29 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C2 1.3900 . ?
C33 H33 0.9300 . ?
C33 C17 1.459(14) . ?
C33 C9 1.383(13) . ?
C17 C37 1.329(15) . ?
C35 H35 0.9300 . ?
C35 C37 1.430(14) . ?
C35 C19 1.399(14) . ?
C9 H9 0.9300 . ?
C9 C19 1.333(15) . ?
C37 H37 0.9300 . ?
S1 O11 1.404(8) . ?
S1 O3 1.429(7) . ?
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 O6 C6 O12 18.8(7) . . . . ?
Fe1 O6 C6 C2 -148.8(4) . . . . ?
Fe1 O6 C6 C19 -177.1(5) . . . . ?
Fe1 O10 C1 O8 6.3(6) . . . . ?
Fe1 O10 C1 C4 -173.5(3) . . . . ?
Fe2 O4 C8 O13 15.2(6) 7_556 . . . ?
Fe2 O4 C8 C12 -165.1(3) 7_556 . . . ?
Fe2 O8 C1 O10 21.0(6) . . . . ?
Fe2 O8 C1 C4 -159.3(3) . . . . ?
Fe2 O12 C6 O6 6.9(7) . . . . ?
Fe2 O12 C6 C2 174.1(4) . . . . ?
Fe2 O12 C6 C19 -158.1(5) . . . . ?
Fe2 O13 C8 O4 -36.9(6) 8_455 . . . ?
Fe2 O13 C8 C12 143.4(3) 8_455 . . . ?
S03 C14 C16 C20 177.6(4) . . . . ?
O4 C8 C12 C24 -11.4(6) . . . . ?
O4 C8 C12 C32 167.1(4) . . . . ?
O6 C6 C2 C27 158.7(4) . . . . ?
O6 C6 C2 C31 -18.9(7) . . . . ?
O6 C6 C19 C35 175.9(7) . . . . ?
O6 C6 C19 C9 3.4(11) . . . . ?
O8 C1 C4 C34 -165.9(4) . . . . ?
O8 C1 C4 C38 15.9(6) . . . . ?
O10 C1 C4 C34 13.9(6) . . . . ?
O10 C1 C4 C38 -164.3(4) . . . . ?
O12 C6 C2 C27 -10.0(7) . . . . ?
O12 C6 C2 C31 172.5(4) . . . . ?
O12 C6 C19 C35 -18.0(10) . . . . ?
O12 C6 C19 C9 169.5(8) . . . . ?
O13 C8 C12 C24 168.3(4) . . . . ?
O13 C8 C12 C32 -13.1(6) . . . . ?
O7 S03 C14 C10 -23.2(4) . . . . ?
O7 S03 C14 C16 160.1(4) . . . . ?
O5 S03 C14 C10 -154.0(3) . . . . ?
O5 S03 C14 C16 29.4(4) . . . . ?
C1 C4 C34 C39 179.0(4) . . . . ?
C1 C4 C38 C5 179.5(5) . . . . ?
C4 C34 C39 C18 2.5(8) . . . . ?
C4 C38 C5 C18 0.4(9) . . . . ?
C8 C12 C24 C36 177.5(4) . . . . ?
C8 C12 C32 C30 -176.0(4) . . . . ?
C10 C14 C16 C20 0.9(6) . . . . ?
C10 C22 C26 C30 49.5(6) . . . . ?
C10 C22 C26 C36 -126.9(5) . . . . ?
C10 C22 C28 N1 -175.8(5) . . . . ?
C10 C22 C28 C20 2.0(7) . . . . ?
C12 C24 C36 C26 -0.7(7) . . . . ?
C14 S03 C14 C10 93.1(4) 6_565 . . . ?
C14 S03 C14 C16 -83.6(4) 6_565 . . . ?
C14 C10 C22 C26 175.4(4) . . . . ?
C14 C10 C22 C28 -2.2(7) . . . . ?
C14 C16 C20 C18 -178.5(4) . . . . ?
C14 C16 C20 C28 -1.1(7) . . . . ?
C16 C20 C28 N1 177.4(5) . . . . ?
C16 C20 C28 C22 -0.4(7) . . . . ?
C18 C20 C28 N1 -5.1(7) . . . . ?
C18 C20 C28 C22 177.1(4) . . . . ?
C20 C18 C39 C34 -178.3(4) . . . . ?
C20 C18 C5 C38 176.8(5) . . . . ?
C22 C10 C14 S03 -176.0(4) . . . . ?
C22 C10 C14 C16 0.8(6) . . . . ?
C22 C26 C30 C32 -176.1(4) . . . . ?
C22 C26 C36 C24 177.4(4) . . . . ?
C24 C12 C32 C30 2.5(7) . . . . ?
C26 C22 C28 N1 6.6(8) . . . . ?
C26 C22 C28 C20 -175.6(4) . . . . ?
C26 C30 C32 C12 -2.3(7) . . . . ?
C28 C22 C26 C30 -132.9(5) . . . . ?
C28 C22 C26 C36 50.7(7) . . . . ?
C30 C26 C36 C24 0.9(7) . . . . ?
C32 C12 C24 C36 -1.1(7) . . . . ?
C34 C4 C38 C5 1.3(8) . . . . ?
N2 C25 C13 C21 -179.7(7) . . . . ?
N2 C25 C13 C29 4.9(7) . . . . ?
C36 C26 C30 C32 0.5(7) . . . . ?
C38 C4 C34 C39 -2.7(8) . . . . ?
C39 C18 C20 C16 61.3(6) . . . . ?
C39 C18 C20 C28 -116.1(5) . . . . ?
C39 C18 C5 C38 -0.7(8) . . . . ?
C5 C18 C20 C16 -116.2(5) . . . . ?
C5 C18 C20 C28 66.3(7) . . . . ?
C5 C18 C39 C34 -0.7(8) . . . . ?
C21 C11 C23 C3 0.0 . . . . ?
C21 C11 S1 C11 -83.5(5) . . . 6_565 ?
C21 C11 S1 O11 28.9(5) . . . . ?
C21 C11 S1 O3 160.1(5) . . . . ?
C21 C13 C29 C7 -130.3(5) . . . . ?
C21 C13 C29 C15 43.5(7) . . . . ?
C11 C21 C13 C25 0.0 . . . . ?
C11 C21 C13 C29 175.5(6) . . . . ?
C11 C23 C3 C25 0.0 . . . . ?
C11 C23 C3 C17 179.4(8) . . . 2_655 ?
C23 C11 S1 C11 88.3(5) . . . 6_565 ?
C23 C11 S1 O11 -159.3(5) . . . . ?
C23 C11 S1 O3 -28.2(6) . . . . ?
C23 C3 C25 N2 179.7(8) . . . . ?
C23 C3 C25 C25 131.4(2) . . . 2_655 ?
C23 C3 C25 C13 0.0 . . . . ?
C3 C25 C13 C21 0.0 . . . . ?
C3 C25 C13 C29 -175.3(7) . . . . ?
C3 C17 C37 C35 -170.9(10) 2_655 . . . ?
C25 N2 C25 C3 -93.8(7) 2_655 . . . ?
C25 N2 C25 C13 85.9(7) 2_655 . . . ?
C25 C25 C13 C21 -134.6(3) 2_655 . . . ?
C25 C25 C13 C29 50.1(6) 2_655 . . . ?
C25 C13 C29 C7 45.1(7) . . . . ?
C25 C13 C29 C15 -141.0(4) . . . . ?
C13 C21 C11 C23 0.0 . . . . ?
C13 C21 C11 S1 171.7(5) . . . . ?
C13 C29 C15 C31 -174.0(6) . . . . ?
C27 C7 C29 C13 173.7(7) . . . . ?
C27 C7 C29 C15 0.0 . . . . ?
C7 C27 C2 C6 -177.6(6) . . . . ?
C7 C27 C2 C31 0.0 . . . . ?
C7 C29 C15 C31 0.0 . . . . ?
C29 C15 C31 C2 0.0 . . . . ?
C15 C31 C2 C6 177.5(6) . . . . ?
C15 C31 C2 C27 0.0 . . . . ?
C2 C27 C7 C29 0.0 . . . . ?
C33 C17 C37 C35 6.5(17) . . . . ?
C33 C9 C19 C6 177.5(10) . . . . ?
C33 C9 C19 C35 5.4(16) . . . . ?
C17 C3 C25 N2 0.4(9) 2_655 . . . ?
C17 C3 C25 C25 -47.9(8) 2_655 . . 2_655 ?
C17 C3 C25 C13 -179.3(8) 2_655 . . . ?
C17 C33 C9 C19 -0.7(16) . . . . ?
C9 C33 C17 C3 172.4(9) . . . 2_655 ?
C9 C33 C17 C37 -5.1(16) . . . . ?
C37 C35 C19 C6 -176.3(9) . . . . ?
C37 C35 C19 C9 -4.0(15) . . . . ?
C19 C35 C37 C17 -2.1(17) . . . . ?
S1 C11 C23 C3 -171.7(5) . . . . ?
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 0.000 0.000 0.000 30.5 0.0 ?
2 -0.729 -0.014 -0.368 9530.0 2222.5 ?
3 0.500 0.500 0.000 30.5 0.0 ?
