#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:00:24 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571580.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_1571580
loop_
_publ_author_name
'Liu, Yu'
'Coles, Nathan T.'
'Cajiao, Nathalia'
'Taylor, Laurence J.'
'Davies, E. Stephen'
'Barbour, Alistair'
'Morgan, Patrick J.'
'Butler, Kevin'
'Pointer-Gleadhill, Ben'
'Argent, Stephen P.'
'McMaster, Jonathan'
'Neidig, Michael L.'
'Robinson, David'
'Kays, Deborah L.'
_publ_section_title
;
 Mechanistic investigations of the Fe(ii) mediated synthesis of
 squaraines.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9599
_journal_page_last               9611
_journal_paper_doi               10.1039/d4sc01286k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C77 H76 Fe O4, 1[C6H14]'
_chemical_formula_sum            'C83 H90 Fe O4'
_chemical_formula_weight         1207.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-21 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.728(2)
_cell_angle_beta                 99.634(2)
_cell_angle_gamma                107.973(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1282(3)
_cell_length_b                   14.9679(3)
_cell_length_c                   20.5823(5)
_cell_measurement_reflns_used    15319
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.4430
_cell_measurement_theta_min      3.9680
_cell_volume                     3353.35(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -46.00   1.00    3.00    --  -42.83 125.00-180.00   37
  2  ω    -46.00   7.00   1.00    3.00    --  -42.83  38.00-180.00   53
  3  ω    -49.00  30.00   1.00    3.00    --  -42.83  38.00   0.00   79
  4  ω   -120.00  -6.00   1.00    3.00    --  -42.83 -19.00-180.00  114
  5  ω      7.00  78.00   1.00    3.00    --   42.83 -99.00  90.00   71
  6  ω     32.00  80.00   1.00   12.00    --  106.43 -30.00-120.00   48
  7  ω     82.00 168.00   1.00   12.00    --  106.43  45.00  60.00   86
  8  ω     32.00  77.00   1.00   12.00    --  106.43 -30.00 -60.00   45
  9  ω    124.00 170.00   1.00   12.00    --  106.43 125.00 -90.00   46
 10  ω     35.00  82.00   1.00   12.00    --  106.43 -30.00-180.00   47
 11  ω     85.00 113.00   1.00   12.00    --  106.43-112.00  86.00   28
 12  ω     38.00  79.00   1.00   12.00    --  106.43-125.00  30.00   41
 13  ω     41.00  67.00   1.00   12.00    --  106.43-125.00-120.00   26
 14  ω     89.00 115.00   1.00   12.00    --  106.43-125.00-120.00   26
 15  ω     52.00 131.00   1.00   12.00    --  106.43 -77.00   0.00   79
 16  ω     27.00 124.00   1.00   12.00    --  106.43 -15.00  90.00   97
 17  ω     90.00 117.00   1.00   12.00    --  106.43  30.00 120.00   27
 18  ω    124.00 177.00   1.00   12.00    --  106.43  30.00 120.00   53
 19  ω     64.00 113.00   1.00   12.00    --  106.43-125.00   0.00   49
 20  ω     34.00 132.00   1.00   12.00    --  106.43 -77.00-180.00   98
 21  ω     33.00  90.00   1.00   12.00    --  106.43 -30.00  30.00   57
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0736575000
_diffrn_orient_matrix_UB_12      0.0161103000
_diffrn_orient_matrix_UB_13      0.0526704000
_diffrn_orient_matrix_UB_21      -0.1167323000
_diffrn_orient_matrix_UB_22      -0.0559551000
_diffrn_orient_matrix_UB_23      -0.0573805000
_diffrn_orient_matrix_UB_31      -0.0027016000
_diffrn_orient_matrix_UB_32      -0.0969166000
_diffrn_orient_matrix_UB_33      0.0150455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.625
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13303
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0614P)²+0.8740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12829
_reflns_number_total             13303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01286k15.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 1571567--1571581.cif.'
_cod_original_cell_volume        3353.35(14)
_cod_database_code               1571580
_nottingham_internal_coll_name   FEYLLO
_nottingham_internal_coll_number 17907
_nottingham_internal_coll_client YL/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '12.00, 3.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxyl12
_nottingham_internal_coll_date   07/09/2018
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_process_date 07/09/2018
_nottingham_internal_process_user pcxyl12
_nottingham_internal_solution_date 14/12/2023
_nottingham_internal_solution_user pczntc
_nottingham_internal_refinement_date 14/12/2023
_nottingham_internal_refinement_user pczntc/pczspa
_nottingham_internal_self_archive_date 14/12/2023
_nottingham_internal_self_validation_date 14/12/2023
_nottingham_internal_self_validation_user pczntc
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C83 H64 O4 Fe'
_chemical_oxdiff_usercomment
'FEYLLO  GVB-1590 IN FOMBLIN FILM ON MICROMOUNT FOR HMH/NRC'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O1A, O1B}
3. Restrained distances
 C4A-C3A = C4B-C3B
 1.56 with sigma of 0.02
 C3A-C2A = C3B-C2B
 1.53 with sigma of 0.02
 C6A-C11 \\sim C6B-C41
 with sigma of 0.02
 C41-C3A \\sim C3B-C11
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1A \\sim C2A \\sim C3A \\sim C4A \\sim O5A \\sim C6A \\sim O1B \\sim C2B \\sim
C3B \\sim C4B \\sim O5B \\sim C6B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O1A) = Uanis(O1B)
5. Rigid body (RIGU) restrains
 O1A, C2A, C3A, C4A, O5A, C6A, O1B, C2B, C3B, C4B, O5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1A, C2A, C3A, C4A, O5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1B, C2B, C3B, C4B, O5B, C6B}
7. Others
 Sof(O1B)=Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(O5B)=Sof(C6B)=1-FVAR(1)
 Sof(O1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(O5A)=Sof(C6A)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C3A(H3A), C3B(H3B)
8.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35),
 C43(H43), C44(H44), C45(H45), C53(H53), C55(H55), C63(H63), C65(H65), C73(H73),
  C74(H74), C75(H75), C83(H83), C85(H85), C93(H93), C95(H95)
8.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 101 electrons were 
found in a volume of 472Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30526(2) 0.73850(2) 0.73936(2) 0.02660(7) Uani 1 1 d . . . . .
O1A O 0.23378(9) 0.60256(7) 0.70002(5) 0.0268(2) Uani 0.461(14) 1 d D U P A 1
C2A C 0.2299(11) 0.5242(9) 0.7190(10) 0.0219(14) Uani 0.461(14) 1 d D U P A 1
C3A C 0.3416(6) 0.4975(5) 0.7429(4) 0.0202(11) Uani 0.461(14) 1 d D U P A 1
H3A H 0.387153 0.544117 0.789435 0.024 Uiso 0.461(14) 1 calc R U P A 1
C4A C 0.2426(12) 0.4093(7) 0.7540(5) 0.0220(14) Uani 0.461(14) 1 d D U P A 1
O5A O 0.2491(18) 0.3404(9) 0.7730(7) 0.0308(18) Uani 0.461(14) 1 d D U P A 1
C6A C 0.1542(6) 0.4544(5) 0.7398(4) 0.0228(11) Uani 0.461(14) 1 d D U P A 1
O1B O 0.23378(9) 0.60256(7) 0.70002(5) 0.0268(2) Uani 0.539(14) 1 d D U P A 2
C2B C 0.2413(10) 0.5264(7) 0.7164(9) 0.0237(13) Uani 0.539(14) 1 d D U P A 2
C3B C 0.1327(5) 0.4389(4) 0.7187(4) 0.0205(9) Uani 0.539(14) 1 d D U P A 2
H3B H 0.087862 0.400232 0.670126 0.025 Uiso 0.539(14) 1 calc R U P A 2
C4B C 0.2378(10) 0.4019(6) 0.7391(4) 0.0224(12) Uani 0.539(14) 1 d D U P A 2
O5B O 0.2396(15) 0.3314(8) 0.7576(6) 0.0319(17) Uani 0.539(14) 1 d D U P A 2
C6B C 0.3224(6) 0.4813(5) 0.7229(4) 0.0237(10) Uani 0.539(14) 1 d D U P A 2
C11 C 0.04114(12) 0.44439(10) 0.76000(7) 0.0223(3) Uani 1 1 d D . . . .
C12 C -0.06084(12) 0.35779(10) 0.74254(7) 0.0246(3) Uani 1 1 d . . . . .
C13 C -0.15324(13) 0.35575(11) 0.77494(8) 0.0313(3) Uani 1 1 d . . . . .
H13 H -0.221094 0.296973 0.763165 0.038 Uiso 1 1 calc R U . . .
C14 C -0.14799(15) 0.43777(12) 0.82396(9) 0.0360(3) Uani 1 1 d . . . . .
H14 H -0.211533 0.435391 0.845760 0.043 Uiso 1 1 calc R U . . .
C15 C -0.04928(15) 0.52318(12) 0.84084(8) 0.0334(3) Uani 1 1 d . . . . .
H15 H -0.045833 0.579967 0.873976 0.040 Uiso 1 1 calc R U . . .
C16 C 0.04542(13) 0.52721(10) 0.80991(7) 0.0257(3) Uani 1 1 d . . . . .
C21 C -0.07730(12) 0.26632(10) 0.68837(7) 0.0256(3) Uani 1 1 d . . . . .
C22 C -0.12490(14) 0.25663(11) 0.61922(7) 0.0299(3) Uani 1 1 d . . . . .
C23 C -0.15122(13) 0.16764(11) 0.56991(7) 0.0304(3) Uani 1 1 d . . . . .
H23 H -0.183517 0.160970 0.522996 0.036 Uiso 1 1 calc R U . . .
C24 C -0.13153(13) 0.08833(11) 0.58744(8) 0.0297(3) Uani 1 1 d . . . . .
C25 C -0.08324(13) 0.09994(11) 0.65599(8) 0.0297(3) Uani 1 1 d . . . . .
H25 H -0.068737 0.046425 0.668555 0.036 Uiso 1 1 calc R U . . .
C26 C -0.05521(13) 0.18758(10) 0.70717(7) 0.0272(3) Uani 1 1 d . . . . .
C27 C -0.14933(19) 0.34025(13) 0.59802(9) 0.0439(4) Uani 1 1 d . . . . .
H27A H -0.198152 0.364002 0.625914 0.066 Uiso 1 1 calc R U . . .
H27B H -0.192454 0.317444 0.549265 0.066 Uiso 1 1 calc R U . . .
H27C H -0.073253 0.393687 0.605106 0.066 Uiso 1 1 calc R U . . .
C28 C -0.16259(16) -0.00785(12) 0.53337(9) 0.0392(4) Uani 1 1 d . . . . .
H28A H -0.229717 -0.016078 0.495835 0.059 Uiso 1 1 calc R U . . .
H28B H -0.185333 -0.061878 0.553893 0.059 Uiso 1 1 calc R U . . .
H28C H -0.092932 -0.008117 0.515224 0.059 Uiso 1 1 calc R U . . .
C29 C -0.00365(15) 0.19629(12) 0.78122(8) 0.0338(3) Uani 1 1 d . . . . .
H29A H 0.075846 0.248179 0.798119 0.051 Uiso 1 1 calc R U . . .
H29B H 0.003212 0.133778 0.784441 0.051 Uiso 1 1 calc R U . . .
H29C H -0.056505 0.212569 0.809210 0.051 Uiso 1 1 calc R U . . .
C31 C 0.15071(13) 0.62147(10) 0.83346(7) 0.0257(3) Uani 1 1 d . . . . .
C32 C 0.14092(13) 0.70297(10) 0.81317(7) 0.0267(3) Uani 1 1 d . . . . .
C33 C 0.23861(14) 0.79223(11) 0.83777(7) 0.0299(3) Uani 1 1 d . . . . .
H33 H 0.232762 0.847159 0.823516 0.036 Uiso 1 1 calc R U . . .
C34 C 0.34532(14) 0.80200(11) 0.88324(8) 0.0321(3) Uani 1 1 d . . . . .
C35 C 0.35209(14) 0.71975(12) 0.90147(7) 0.0322(3) Uani 1 1 d . . . . .
H35 H 0.424355 0.724705 0.930874 0.039 Uiso 1 1 calc R U . . .
C36 C 0.25667(14) 0.62985(11) 0.87824(7) 0.0291(3) Uani 1 1 d . . . . .
C37 C 0.02682(15) 0.69672(12) 0.76642(8) 0.0358(3) Uani 1 1 d . . . . .
H37A H -0.000145 0.638235 0.726685 0.054 Uiso 1 1 calc R U . . .
H37B H 0.041892 0.755391 0.750475 0.054 Uiso 1 1 calc R U . . .
H37C H -0.035273 0.692469 0.791786 0.054 Uiso 1 1 calc R U . . .
C38 C 0.44633(17) 0.89948(13) 0.91405(9) 0.0457(4) Uani 1 1 d . . . . .
H38A H 0.493867 0.912221 0.880756 0.069 Uiso 1 1 calc R U . . .
H38B H 0.497446 0.898349 0.955891 0.069 Uiso 1 1 calc R U . . .
H38C H 0.413506 0.951417 0.925593 0.069 Uiso 1 1 calc R U . . .
C39 C 0.26909(17) 0.54618(13) 0.90458(9) 0.0422(4) Uani 1 1 d . . . . .
H39A H 0.251065 0.553061 0.949693 0.063 Uiso 1 1 calc R U . . .
H39B H 0.351254 0.547290 0.908951 0.063 Uiso 1 1 calc R U . . .
H39C H 0.213033 0.483799 0.872209 0.063 Uiso 1 1 calc R U . . .
C41 C 0.43336(12) 0.48769(9) 0.70163(7) 0.0229(3) Uani 1 1 d D . . . .
C42 C 0.54992(13) 0.51558(10) 0.74358(7) 0.0274(3) Uani 1 1 d . . . . .
C43 C 0.64258(14) 0.50898(14) 0.71311(9) 0.0404(4) Uani 1 1 d . . . . .
H43 H 0.720859 0.526805 0.741456 0.049 Uiso 1 1 calc R U . . .
C44 C 0.62256(17) 0.47693(16) 0.64230(10) 0.0468(4) Uani 1 1 d . . . . .
H44 H 0.686525 0.472794 0.622202 0.056 Uiso 1 1 calc R U . . .
C45 C 0.50853(17) 0.45094(14) 0.60103(8) 0.0408(4) Uani 1 1 d . . . . .
H45 H 0.494883 0.429707 0.552387 0.049 Uiso 1 1 calc R U . . .
C46 C 0.41349(13) 0.45544(11) 0.62966(7) 0.0285(3) Uani 1 1 d . . . . .
C51 C 0.57876(13) 0.55492(11) 0.82044(8) 0.0311(3) Uani 1 1 d . . . . .
C52 C 0.57478(14) 0.49220(11) 0.86203(8) 0.0314(3) Uani 1 1 d . . . . .
C53 C 0.60656(15) 0.53229(12) 0.93355(8) 0.0356(3) Uani 1 1 d . . . . .
H53 H 0.602974 0.489585 0.961761 0.043 Uiso 1 1 calc R U . . .
C54 C 0.64324(16) 0.63258(13) 0.96473(8) 0.0390(4) Uani 1 1 d . . . . .
C55 C 0.64688(17) 0.69327(12) 0.92236(9) 0.0421(4) Uani 1 1 d . . . . .
H55 H 0.671776 0.762046 0.942773 0.051 Uiso 1 1 calc R U . . .
C56 C 0.61516(16) 0.65653(12) 0.85076(9) 0.0396(4) Uani 1 1 d . . . . .
C57 C 0.53469(15) 0.38274(11) 0.83118(9) 0.0358(3) Uani 1 1 d . . . . .
H57A H 0.447358 0.355275 0.813319 0.054 Uiso 1 1 calc R U . . .
H57B H 0.558244 0.353168 0.866628 0.054 Uiso 1 1 calc R U . . .
H57C H 0.572394 0.368597 0.793535 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6779(2) 0.67402(15) 1.04220(9) 0.0529(5) Uani 1 1 d . . . . .
H58A H 0.658939 0.620130 1.063110 0.079 Uiso 1 1 calc R U . . .
H58B H 0.633162 0.716487 1.055659 0.079 Uiso 1 1 calc R U . . .
H58C H 0.764020 0.712325 1.058078 0.079 Uiso 1 1 calc R U . . .
C59 C 0.6196(2) 0.72550(14) 0.80682(11) 0.0572(6) Uani 1 1 d . . . . .
H59A H 0.677769 0.721715 0.779495 0.086 Uiso 1 1 calc R U . . .
H59B H 0.643786 0.792786 0.836512 0.086 Uiso 1 1 calc R U . . .
H59C H 0.540187 0.706749 0.775941 0.086 Uiso 1 1 calc R U . . .
C61 C 0.29265(13) 0.42648(10) 0.58135(7) 0.0282(3) Uani 1 1 d . . . . .
C62 C 0.20932(15) 0.33054(11) 0.56459(7) 0.0314(3) Uani 1 1 d . . . . .
C63 C 0.10031(14) 0.30427(11) 0.51679(7) 0.0323(3) Uani 1 1 d . . . . .
H63 H 0.043316 0.239720 0.505994 0.039 Uiso 1 1 calc R U . . .
C64 C 0.07253(13) 0.36979(12) 0.48445(7) 0.0314(3) Uani 1 1 d . . . . .
C65 C 0.15616(14) 0.46399(11) 0.50179(7) 0.0305(3) Uani 1 1 d . . . . .
H65 H 0.138204 0.509660 0.480332 0.037 Uiso 1 1 calc R U . . .
C66 C 0.26584(13) 0.49386(11) 0.54976(7) 0.0285(3) Uani 1 1 d . . . . .
C67 C 0.2366(2) 0.25425(12) 0.59483(9) 0.0471(4) Uani 1 1 d . . . . .
H67A H 0.279600 0.222360 0.567036 0.071 Uiso 1 1 calc R U . . .
H67B H 0.161486 0.204990 0.594946 0.071 Uiso 1 1 calc R U . . .
H67C H 0.286383 0.285867 0.642131 0.071 Uiso 1 1 calc R U . . .
C68 C -0.04304(16) 0.33771(15) 0.43009(9) 0.0435(4) Uani 1 1 d . . . . .
H68A H -0.038913 0.294387 0.388000 0.065 Uiso 1 1 calc R U . . .
H68B H -0.055561 0.395478 0.420207 0.065 Uiso 1 1 calc R U . . .
H68C H -0.109812 0.302384 0.446702 0.065 Uiso 1 1 calc R U . . .
C69 C 0.35330(15) 0.59738(12) 0.56582(9) 0.0372(3) Uani 1 1 d . . . . .
H69A H 0.410272 0.598401 0.537131 0.056 Uiso 1 1 calc R U . . .
H69B H 0.396874 0.620815 0.614523 0.056 Uiso 1 1 calc R U . . .
H69C H 0.309549 0.640146 0.556244 0.056 Uiso 1 1 calc R U . . .
C71 C 0.43116(13) 0.98375(10) 0.69260(7) 0.0262(3) Uani 1 1 d . . . . .
C72 C 0.37597(14) 1.05213(11) 0.71049(8) 0.0292(3) Uani 1 1 d . . . . .
C73 C 0.41635(16) 1.14097(11) 0.69496(8) 0.0359(3) Uani 1 1 d . . . . .
H73 H 0.379421 1.187859 0.705972 0.043 Uiso 1 1 calc R U . . .
C74 C 0.51005(16) 1.16112(12) 0.66354(9) 0.0395(4) Uani 1 1 d . . . . .
H74 H 0.536136 1.221412 0.652602 0.047 Uiso 1 1 calc R U . . .
C75 C 0.56610(15) 1.09411(12) 0.64793(8) 0.0351(3) Uani 1 1 d . . . . .
H75 H 0.631262 1.109386 0.627231 0.042 Uiso 1 1 calc R U . . .
C76 C 0.52736(13) 1.00431(10) 0.66243(7) 0.0279(3) Uani 1 1 d . . . . .
C77 C 0.38517(12) 0.88668(10) 0.70720(7) 0.0244(3) Uani 1 1 d . . . . .
O78 O 0.29148(11) 0.82000(8) 0.66892(6) 0.0393(3) Uani 1 1 d . . . . .
O79 O 0.43885(10) 0.87149(8) 0.75966(6) 0.0360(2) Uani 1 1 d . . . . .
C81 C 0.28174(14) 1.03199(10) 0.74935(8) 0.0301(3) Uani 1 1 d . . . . .
C82 C 0.31731(16) 1.06383(11) 0.82182(8) 0.0346(3) Uani 1 1 d . . . . .
C83 C 0.22954(18) 1.04210(13) 0.85794(9) 0.0410(4) Uani 1 1 d . . . . .
H83 H 0.252746 1.063578 0.906849 0.049 Uiso 1 1 calc R U . . .
C84 C 0.11008(18) 0.99038(15) 0.82486(10) 0.0447(4) Uani 1 1 d . . . . .
C85 C 0.07706(16) 0.96035(14) 0.75320(9) 0.0401(4) Uani 1 1 d . . . . .
H85 H -0.004830 0.924686 0.729844 0.048 Uiso 1 1 calc R U . . .
C86 C 0.16079(14) 0.98122(12) 0.71502(8) 0.0330(3) Uani 1 1 d . . . . .
C87 C 0.44674(18) 1.11947(13) 0.85931(9) 0.0447(4) Uani 1 1 d . . . . .
H87A H 0.495098 1.081071 0.844285 0.067 Uiso 1 1 calc R U . . .
H87B H 0.455580 1.131176 0.908989 0.067 Uiso 1 1 calc R U . . .
H87C H 0.473969 1.182469 0.849116 0.067 Uiso 1 1 calc R U . . .
C88 C 0.0170(2) 0.9660(2) 0.86522(13) 0.0685(7) Uani 1 1 d . . . . .
H88A H 0.051637 0.951949 0.906625 0.103 Uiso 1 1 calc R U . . .
H88B H -0.052238 0.908340 0.836592 0.103 Uiso 1 1 calc R U . . .
H88C H -0.008611 1.021911 0.878580 0.103 Uiso 1 1 calc R U . . .
C89 C 0.12067(16) 0.95095(14) 0.63742(9) 0.0401(4) Uani 1 1 d . . . . .
H89A H 0.129612 1.009403 0.621676 0.060 Uiso 1 1 calc R U . . .
H89B H 0.036418 0.907224 0.622191 0.060 Uiso 1 1 calc R U . . .
H89C H 0.169927 0.916567 0.618007 0.060 Uiso 1 1 calc R U . . .
C91 C 0.58961(12) 0.93257(10) 0.64952(7) 0.0273(3) Uani 1 1 d . . . . .
C92 C 0.55809(14) 0.86232(11) 0.58555(8) 0.0336(3) Uani 1 1 d . . . . .
C93 C 0.61526(16) 0.79464(12) 0.57718(9) 0.0384(4) Uani 1 1 d . . . . .
H93 H 0.595045 0.747692 0.533543 0.046 Uiso 1 1 calc R U . . .
C94 C 0.70076(15) 0.79359(12) 0.63051(9) 0.0381(4) Uani 1 1 d . . . . .
C95 C 0.73087(14) 0.86433(12) 0.69341(9) 0.0346(3) Uani 1 1 d . . . . .
H95 H 0.789835 0.864852 0.730385 0.042 Uiso 1 1 calc R U . . .
C96 C 0.67758(13) 0.93424(11) 0.70395(8) 0.0297(3) Uani 1 1 d . . . . .
C97 C 0.4629(2) 0.85902(15) 0.52705(9) 0.0522(5) Uani 1 1 d . . . . .
H97A H 0.388663 0.852880 0.541656 0.078 Uiso 1 1 calc R U . . .
H97B H 0.448306 0.802498 0.487715 0.078 Uiso 1 1 calc R U . . .
H97C H 0.489531 0.919520 0.513626 0.078 Uiso 1 1 calc R U . . .
C98 C 0.7602(2) 0.71816(16) 0.62158(13) 0.0572(5) Uani 1 1 d . . . . .
H98A H 0.726067 0.672556 0.575013 0.086 Uiso 1 1 calc R U . . .
H98B H 0.746484 0.681737 0.655425 0.086 Uiso 1 1 calc R U . . .
H98C H 0.846469 0.751272 0.628499 0.086 Uiso 1 1 calc R U . . .
C99 C 0.71364(15) 1.00960(13) 0.77290(8) 0.0391(4) Uani 1 1 d . . . . .
H99A H 0.728584 1.074838 0.766419 0.059 Uiso 1 1 calc R U . . .
H99B H 0.786731 1.008552 0.800933 0.059 Uiso 1 1 calc R U . . .
H99C H 0.649104 0.994539 0.796297 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 7 0.1113
7 0 -6 0.1173
3 -10 5 0.1998
-3 10 -5 0.2434
-1 0 13 0.0728
1 -1 -13 0.0429
0 0 13 0.0672
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
O1A Fe1 C33 111.57(5) . . ?
O1A Fe1 O78 114.07(4) . . ?
O1A Fe1 O79 153.48(5) . . ?
O1B Fe1 C33 111.57(5) . . ?
O1B Fe1 O78 114.07(4) . . ?
O1B Fe1 O79 153.48(5) . . ?
O78 Fe1 C33 112.34(5) . . ?
O79 Fe1 C33 92.63(5) . . ?
O79 Fe1 O78 62.75(4) . . ?
C2A O1A Fe1 137.0(8) . . ?
O1A C2A C3A 124.6(9) . . ?
O1A C2A C6A 139.6(10) . . ?
C6A C2A C3A 94.4(5) . . ?
C2A C3A H3A 107.3 . . ?
C2A C3A C4A 81.3(6) . . ?
C4A C3A H3A 107.3 . . ?
C41 C3A C2A 125.6(8) . . ?
C41 C3A H3A 107.3 . . ?
C41 C3A C4A 125.2(6) . . ?
O5A C4A C3A 131.3(13) . . ?
O5A C4A C6A 138.2(14) . . ?
C6A C4A C3A 90.1(5) . . ?
C2A C6A C4A 92.9(7) . . ?
C2A C6A C11 133.5(7) . . ?
C4A C6A C11 131.5(6) . . ?
C2B O1B Fe1 136.1(7) . . ?
O1B C2B C3B 124.9(8) . . ?
O1B C2B C6B 138.0(9) . . ?
C6B C2B C3B 95.8(5) . . ?
C2B C3B H3B 107.6 . . ?
C2B C3B C4B 79.8(5) . . ?
C4B C3B H3B 107.6 . . ?
C11 C3B C2B 126.9(7) . . ?
C11 C3B H3B 107.6 . . ?
C11 C3B C4B 124.0(5) . . ?
O5B C4B C3B 131.5(12) . . ?
O5B C4B C6B 136.8(12) . . ?
C6B C4B C3B 91.7(4) . . ?
C2B C6B C4B 91.1(6) . . ?
C2B C6B C41 135.8(7) . . ?
C4B C6B C41 130.7(6) . . ?
C12 C11 C6A 126.8(3) . . ?
C12 C11 C3B 115.0(3) . . ?
C16 C11 C6A 114.3(3) . . ?
C16 C11 C3B 126.7(3) . . ?
C16 C11 C12 118.23(12) . . ?
C11 C12 C21 122.95(12) . . ?
C13 C12 C11 120.03(13) . . ?
C13 C12 C21 117.00(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.19(14) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.24(14) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.93(14) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C31 122.41(13) . . ?
C15 C16 C11 120.37(13) . . ?
C15 C16 C31 117.20(13) . . ?
C22 C21 C12 119.34(12) . . ?
C22 C21 C26 120.17(13) . . ?
C26 C21 C12 120.25(12) . . ?
C21 C22 C27 120.96(13) . . ?
C23 C22 C21 119.01(13) . . ?
C23 C22 C27 120.03(13) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.81(13) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C28 120.91(14) . . ?
C25 C24 C23 118.15(13) . . ?
C25 C24 C28 120.94(14) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.15(13) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C29 121.18(13) . . ?
C25 C26 C21 118.70(13) . . ?
C25 C26 C29 120.12(13) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C16 119.57(13) . . ?
C36 C31 C16 120.16(13) . . ?
C36 C31 C32 120.19(13) . . ?
C31 C32 C37 121.31(13) . . ?
C33 C32 C31 119.15(13) . . ?
C33 C32 C37 119.53(13) . . ?
Fe1 C33 H33 90.4 . . ?
C32 C33 Fe1 87.21(9) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.31(14) . . ?
C34 C33 Fe1 92.39(9) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C38 121.36(15) . . ?
C35 C34 C33 117.85(14) . . ?
C35 C34 C38 120.71(15) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.45(14) . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C39 122.17(14) . . ?
C35 C36 C31 119.01(14) . . ?
C35 C36 C39 118.77(14) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C3A 113.1(3) . . ?
C42 C41 C6B 128.3(3) . . ?
C46 C41 C3A 127.8(3) . . ?
C46 C41 C6B 112.4(3) . . ?
C46 C41 C42 119.16(13) . . ?
C41 C42 C51 122.06(13) . . ?
C43 C42 C41 119.47(14) . . ?
C43 C42 C51 118.45(13) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.16(15) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.41(15) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.04(15) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C61 122.48(13) . . ?
C45 C46 C41 119.75(14) . . ?
C45 C46 C61 117.77(13) . . ?
C52 C51 C42 120.78(13) . . ?
C52 C51 C56 119.93(14) . . ?
C56 C51 C42 119.23(13) . . ?
C51 C52 C57 121.30(14) . . ?
C53 C52 C51 118.96(14) . . ?
C53 C52 C57 119.73(14) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.15(15) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C58 121.04(16) . . ?
C55 C54 C53 117.78(15) . . ?
C55 C54 C58 121.18(16) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.10(15) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C59 120.79(15) . . ?
C55 C56 C51 119.08(15) . . ?
C55 C56 C59 120.12(16) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C61 C46 120.23(13) . . ?
C66 C61 C46 119.72(13) . . ?
C66 C61 C62 119.94(13) . . ?
C61 C62 C67 121.77(14) . . ?
C63 C62 C61 118.96(14) . . ?
C63 C62 C67 119.23(15) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 121.94(14) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 C68 120.77(15) . . ?
C65 C64 C63 118.05(13) . . ?
C65 C64 C68 121.13(15) . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.04(14) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C69 121.64(13) . . ?
C65 C66 C61 119.07(14) . . ?
C65 C66 C69 119.29(13) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C77 118.55(13) . . ?
C76 C71 C72 121.60(13) . . ?
C76 C71 C77 119.85(13) . . ?
C71 C72 C81 120.13(13) . . ?
C73 C72 C71 118.46(14) . . ?
C73 C72 C81 121.29(14) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.33(15) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.63(14) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.43(15) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 118.50(14) . . ?
C71 C76 C91 119.65(13) . . ?
C75 C76 C91 121.80(14) . . ?
O78 C77 C71 120.84(12) . . ?
O78 C77 O79 118.41(13) . . ?
O79 C77 C71 120.72(12) . . ?
C77 O78 Fe1 88.13(9) . . ?
C77 O79 Fe1 90.52(9) . . ?
C82 C81 C72 118.57(14) . . ?
C86 C81 C72 121.21(14) . . ?
C86 C81 C82 120.21(15) . . ?
C81 C82 C87 120.73(16) . . ?
C83 C82 C81 118.42(16) . . ?
C83 C82 C87 120.86(16) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.12(16) . . ?
C84 C83 H83 118.9 . . ?
C83 C84 C85 118.37(16) . . ?
C83 C84 C88 121.09(18) . . ?
C85 C84 C88 120.5(2) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.65(17) . . ?
C86 C85 H85 119.2 . . ?
C81 C86 C89 120.76(15) . . ?
C85 C86 C81 119.22(15) . . ?
C85 C86 C89 120.00(16) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C92 C91 C76 121.23(13) . . ?
C92 C91 C96 120.19(14) . . ?
C96 C91 C76 118.53(13) . . ?
C91 C92 C97 120.69(15) . . ?
C93 C92 C91 118.90(15) . . ?
C93 C92 C97 120.41(15) . . ?
C92 C93 H93 119.0 . . ?
C94 C93 C92 122.01(15) . . ?
C94 C93 H93 119.0 . . ?
C93 C94 C95 117.99(15) . . ?
C93 C94 C98 121.72(17) . . ?
C95 C94 C98 120.29(18) . . ?
C94 C95 H95 119.0 . . ?
C96 C95 C94 122.10(15) . . ?
C96 C95 H95 119.0 . . ?
C91 C96 C99 121.09(14) . . ?
C95 C96 C91 118.80(14) . . ?
C95 C96 C99 120.10(14) . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 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 O1A 1.8702(10) . ?
Fe1 O1B 1.8702(10) . ?
Fe1 C33 2.3737(14) . ?
Fe1 O78 2.1074(11) . ?
Fe1 O79 2.0441(11) . ?
O1A C2A 1.306(7) . ?
C2A C3A 1.561(11) . ?
C2A C6A 1.361(12) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.576(11) . ?
C3A C41 1.531(7) . ?
C4A O5A 1.200(9) . ?
C4A C6A 1.456(12) . ?
C6A C11 1.473(7) . ?
O1B C2B 1.283(7) . ?
C2B C3B 1.561(10) . ?
C2B C6B 1.358(11) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.570(10) . ?
C3B C11 1.518(6) . ?
C4B O5B 1.203(8) . ?
C4B C6B 1.454(10) . ?
C6B C41 1.465(6) . ?
C11 C12 1.4126(19) . ?
C11 C16 1.4057(19) . ?
C12 C13 1.393(2) . ?
C12 C21 1.4972(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C16 C31 1.4953(19) . ?
C21 C22 1.401(2) . ?
C21 C26 1.404(2) . ?
C22 C23 1.393(2) . ?
C22 C27 1.507(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 C25 1.384(2) . ?
C24 C28 1.507(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(2) . ?
C26 C29 1.508(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.405(2) . ?
C31 C36 1.404(2) . ?
C32 C33 1.403(2) . ?
C32 C37 1.511(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.411(2) . ?
C34 C35 1.385(2) . ?
C34 C38 1.504(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(2) . ?
C36 C39 1.508(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.4095(19) . ?
C41 C46 1.4068(19) . ?
C42 C43 1.394(2) . ?
C42 C51 1.500(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(2) . ?
C46 C61 1.502(2) . ?
C51 C52 1.399(2) . ?
C51 C56 1.405(2) . ?
C52 C53 1.398(2) . ?
C52 C57 1.507(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(2) . ?
C54 C55 1.387(2) . ?
C54 C58 1.511(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(2) . ?
C56 C59 1.510(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C62 1.404(2) . ?
C61 C66 1.402(2) . ?
C62 C63 1.394(2) . ?
C62 C67 1.509(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(2) . ?
C64 C65 1.385(2) . ?
C64 C68 1.507(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(2) . ?
C66 C69 1.509(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.404(2) . ?
C71 C76 1.395(2) . ?
C71 C77 1.5036(19) . ?
C72 C73 1.396(2) . ?
C72 C81 1.495(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.397(2) . ?
C76 C91 1.495(2) . ?
C77 O78 1.2498(18) . ?
C77 O79 1.2672(18) . ?
C81 C82 1.408(2) . ?
C81 C86 1.399(2) . ?
C82 C83 1.396(3) . ?
C82 C87 1.503(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(3) . ?
C84 C85 1.392(3) . ?
C84 C88 1.513(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(2) . ?
C86 C89 1.509(2) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C92 1.400(2) . ?
C91 C96 1.402(2) . ?
C92 C93 1.390(2) . ?
C92 C97 1.503(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(3) . ?
C94 C95 1.389(2) . ?
C94 C98 1.511(2) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(2) . ?
C96 C99 1.503(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
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 O1A C2A C3A -60(2) . . . . ?
Fe1 O1A C2A C6A 103(2) . . . . ?
Fe1 O1B C2B C3B 127.2(10) . . . . ?
Fe1 O1B C2B C6B -69(2) . . . . ?
Fe1 C33 C34 C35 -86.41(14) . . . . ?
Fe1 C33 C34 C38 96.74(14) . . . . ?
O1A C2A C3A C4A 177.2(17) . . . . ?
O1A C2A C3A C41 -55(2) . . . . ?
O1A C2A C6A C4A -175(2) . . . . ?
O1A C2A C6A C11 -10(3) . . . . ?
C2A C3A C4A O5A 178.0(14) . . . . ?
C2A C3A C4A C6A -7.9(9) . . . . ?
C2A C3A C41 C42 147.7(8) . . . . ?
C2A C3A C41 C46 -32.2(10) . . . . ?
C2A C6A C11 C12 139.5(12) . . . . ?
C2A C6A C11 C16 -50.6(14) . . . . ?
C3A C2A C6A C4A -9.1(10) . . . . ?
C3A C2A C6A C11 155.2(6) . . . . ?
C3A C4A C6A C2A 9.0(10) . . . . ?
C3A C4A C6A C11 -155.8(6) . . . . ?
C3A C41 C42 C43 179.0(3) . . . . ?
C3A C41 C42 C51 -2.7(4) . . . . ?
C3A C41 C46 C45 -179.8(4) . . . . ?
C3A C41 C46 C61 1.2(4) . . . . ?
C4A C3A C41 C42 -106.3(6) . . . . ?
C4A C3A C41 C46 73.8(7) . . . . ?
C4A C6A C11 C12 -61.7(8) . . . . ?
C4A C6A C11 C16 108.2(7) . . . . ?
O5A C4A C6A C2A -177.6(16) . . . . ?
O5A C4A C6A C11 17.6(17) . . . . ?
C6A C2A C3A C4A 8.5(9) . . . . ?
C6A C2A C3A C41 135.9(8) . . . . ?
C6A C11 C12 C13 169.0(4) . . . . ?
C6A C11 C12 C21 -12.8(4) . . . . ?
C6A C11 C16 C15 -171.0(3) . . . . ?
C6A C11 C16 C31 7.4(4) . . . . ?
O1B C2B C3B C4B 178.8(15) . . . . ?
O1B C2B C3B C11 -56.1(18) . . . . ?
O1B C2B C6B C4B -177(2) . . . . ?
O1B C2B C6B C41 -14(3) . . . . ?
C2B C3B C4B O5B 174.0(12) . . . . ?
C2B C3B C4B C6B -9.0(8) . . . . ?
C2B C3B C11 C12 168.0(7) . . . . ?
C2B C3B C11 C16 -8.3(9) . . . . ?
C2B C6B C41 C42 117.5(12) . . . . ?
C2B C6B C41 C46 -66.5(13) . . . . ?
C3B C2B C6B C4B -10.3(8) . . . . ?
C3B C2B C6B C41 152.2(6) . . . . ?
C3B C4B C6B C2B 10.2(9) . . . . ?
C3B C4B C6B C41 -153.7(5) . . . . ?
C3B C11 C12 C13 -177.2(3) . . . . ?
C3B C11 C12 C21 1.1(3) . . . . ?
C3B C11 C16 C15 176.0(3) . . . . ?
C3B C11 C16 C31 -5.6(4) . . . . ?
C4B C3B C11 C12 -88.2(5) . . . . ?
C4B C3B C11 C16 95.6(5) . . . . ?
C4B C6B C41 C42 -86.0(7) . . . . ?
C4B C6B C41 C46 90.0(6) . . . . ?
O5B C4B C6B C2B -173.1(13) . . . . ?
O5B C4B C6B C41 23.0(14) . . . . ?
C6B C2B C3B C4B 9.7(8) . . . . ?
C6B C2B C3B C11 134.8(7) . . . . ?
C6B C41 C42 C43 174.6(4) . . . . ?
C6B C41 C42 C51 -7.0(4) . . . . ?
C6B C41 C46 C45 -176.0(3) . . . . ?
C6B C41 C46 C61 4.9(3) . . . . ?
C11 C3B C4B O5B 46.2(12) . . . . ?
C11 C3B C4B C6B -136.8(5) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C11 C12 C21 C22 -84.16(17) . . . . ?
C11 C12 C21 C26 101.41(16) . . . . ?
C11 C16 C31 C32 107.77(16) . . . . ?
C11 C16 C31 C36 -75.31(18) . . . . ?
C12 C11 C16 C15 -0.22(19) . . . . ?
C12 C11 C16 C31 178.24(12) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C12 C21 C22 C23 -173.60(13) . . . . ?
C12 C21 C22 C27 5.5(2) . . . . ?
C12 C21 C26 C25 173.43(13) . . . . ?
C12 C21 C26 C29 -5.8(2) . . . . ?
C13 C12 C21 C22 94.17(17) . . . . ?
C13 C12 C21 C26 -80.26(17) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C11 1.0(2) . . . . ?
C14 C15 C16 C31 -177.56(14) . . . . ?
C15 C16 C31 C32 -73.72(17) . . . . ?
C15 C16 C31 C36 103.20(16) . . . . ?
C16 C11 C12 C13 -0.56(19) . . . . ?
C16 C11 C12 C21 177.72(12) . . . . ?
C16 C31 C32 C33 177.46(12) . . . . ?
C16 C31 C32 C37 -1.6(2) . . . . ?
C16 C31 C36 C35 -177.64(13) . . . . ?
C16 C31 C36 C39 -0.3(2) . . . . ?
C21 C12 C13 C14 -177.77(14) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C21 C26 C25 -1.0(2) . . . . ?
C22 C21 C26 C29 179.80(14) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C22 C23 C24 C28 178.98(15) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C24 C25 C26 C21 0.3(2) . . . . ?
C24 C25 C26 C29 179.52(14) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
C26 C21 C22 C27 179.95(15) . . . . ?
C27 C22 C23 C24 -179.14(16) . . . . ?
C28 C24 C25 C26 -179.11(14) . . . . ?
C31 C32 C33 Fe1 90.02(12) . . . . ?
C31 C32 C33 C34 -1.1(2) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
C32 C31 C36 C39 176.55(14) . . . . ?
C32 C33 C34 C35 1.8(2) . . . . ?
C32 C33 C34 C38 -175.08(14) . . . . ?
C33 Fe1 O1A C2A -60.8(10) . . . . ?
C33 Fe1 O1B C2B -70.5(9) . . . . ?
C33 C34 C35 C36 -2.0(2) . . . . ?
C34 C35 C36 C31 1.5(2) . . . . ?
C34 C35 C36 C39 -175.87(15) . . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
C36 C31 C32 C37 -178.47(13) . . . . ?
C37 C32 C33 Fe1 -90.95(13) . . . . ?
C37 C32 C33 C34 177.96(14) . . . . ?
C38 C34 C35 C36 174.87(15) . . . . ?
C41 C3A C4A O5A 50.2(14) . . . . ?
C41 C3A C4A C6A -135.6(6) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
C41 C42 C51 C52 92.54(18) . . . . ?
C41 C42 C51 C56 -90.24(19) . . . . ?
C41 C46 C61 C62 -85.48(18) . . . . ?
C41 C46 C61 C66 98.33(18) . . . . ?
C42 C41 C46 C45 0.4(2) . . . . ?
C42 C41 C46 C61 -178.68(13) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C42 C51 C52 C53 177.67(15) . . . . ?
C42 C51 C52 C57 -3.6(2) . . . . ?
C42 C51 C56 C55 -177.26(16) . . . . ?
C42 C51 C56 C59 3.0(3) . . . . ?
C43 C42 C51 C52 -89.08(19) . . . . ?
C43 C42 C51 C56 88.1(2) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
C44 C45 C46 C61 179.70(16) . . . . ?
C45 C46 C61 C62 95.43(19) . . . . ?
C45 C46 C61 C66 -80.76(19) . . . . ?
C46 C41 C42 C43 -1.2(2) . . . . ?
C46 C41 C42 C51 177.20(13) . . . . ?
C46 C61 C62 C63 -176.63(14) . . . . ?
C46 C61 C62 C67 1.0(2) . . . . ?
C46 C61 C66 C65 176.06(13) . . . . ?
C46 C61 C66 C69 -3.2(2) . . . . ?
C51 C42 C43 C44 -177.44(16) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
C52 C51 C56 C59 -179.75(18) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C52 C53 C54 C58 -179.59(18) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 C51 -0.2(3) . . . . ?
C54 C55 C56 C59 179.5(2) . . . . ?
C56 C51 C52 C53 0.5(2) . . . . ?
C56 C51 C52 C57 179.23(16) . . . . ?
C57 C52 C53 C54 -179.48(16) . . . . ?
C58 C54 C55 C56 -179.93(19) . . . . ?
C61 C62 C63 C64 1.0(2) . . . . ?
C62 C61 C66 C65 -0.1(2) . . . . ?
C62 C61 C66 C69 -179.45(14) . . . . ?
C62 C63 C64 C65 -1.0(2) . . . . ?
C62 C63 C64 C68 176.54(14) . . . . ?
C63 C64 C65 C66 0.4(2) . . . . ?
C64 C65 C66 C61 0.2(2) . . . . ?
C64 C65 C66 C69 179.49(14) . . . . ?
C66 C61 C62 C63 -0.4(2) . . . . ?
C66 C61 C62 C67 177.15(15) . . . . ?
C67 C62 C63 C64 -176.61(15) . . . . ?
C68 C64 C65 C66 -177.16(14) . . . . ?
C71 C72 C73 C74 -1.0(2) . . . . ?
C71 C72 C81 C82 90.05(17) . . . . ?
C71 C72 C81 C86 -88.88(18) . . . . ?
C71 C76 C91 C92 94.93(17) . . . . ?
C71 C76 C91 C96 -82.46(17) . . . . ?
C71 C77 O78 Fe1 -174.06(12) . . . . ?
C71 C77 O79 Fe1 173.93(11) . . . . ?
C72 C71 C76 C75 -2.1(2) . . . . ?
C72 C71 C76 C91 175.05(13) . . . . ?
C72 C71 C77 O78 78.14(18) . . . . ?
C72 C71 C77 O79 -100.00(17) . . . . ?
C72 C73 C74 C75 -0.9(3) . . . . ?
C72 C81 C82 C83 -177.95(13) . . . . ?
C72 C81 C82 C87 1.8(2) . . . . ?
C72 C81 C86 C85 177.15(14) . . . . ?
C72 C81 C86 C89 -4.1(2) . . . . ?
C73 C72 C81 C82 -85.93(18) . . . . ?
C73 C72 C81 C86 95.14(18) . . . . ?
C73 C74 C75 C76 1.3(3) . . . . ?
C74 C75 C76 C71 0.2(2) . . . . ?
C74 C75 C76 C91 -176.88(14) . . . . ?
C75 C76 C91 C92 -87.98(18) . . . . ?
C75 C76 C91 C96 94.63(17) . . . . ?
C76 C71 C72 C73 2.5(2) . . . . ?
C76 C71 C72 C81 -173.59(13) . . . . ?
C76 C71 C77 O78 -102.41(17) . . . . ?
C76 C71 C77 O79 79.45(18) . . . . ?
C76 C91 C92 C93 -177.27(14) . . . . ?
C76 C91 C92 C97 1.9(2) . . . . ?
C76 C91 C96 C95 176.42(13) . . . . ?
C76 C91 C96 C99 -3.1(2) . . . . ?
C77 C71 C72 C73 -178.05(13) . . . . ?
C77 C71 C72 C81 5.9(2) . . . . ?
C77 C71 C76 C75 178.42(13) . . . . ?
C77 C71 C76 C91 -4.4(2) . . . . ?
O78 Fe1 O1A C2A 170.6(10) . . . . ?
O78 Fe1 O1B C2B 160.9(9) . . . . ?
O78 C77 O79 Fe1 -4.25(14) . . . . ?
O79 Fe1 O1A C2A 93.8(10) . . . . ?
O79 Fe1 O1B C2B 84.1(9) . . . . ?
O79 C77 O78 Fe1 4.13(14) . . . . ?
C81 C72 C73 C74 175.08(15) . . . . ?
C81 C82 C83 C84 0.3(2) . . . . ?
C82 C81 C86 C85 -1.8(2) . . . . ?
C82 C81 C86 C89 177.03(14) . . . . ?
C82 C83 C84 C85 -0.8(3) . . . . ?
C82 C83 C84 C88 178.76(18) . . . . ?
C83 C84 C85 C86 0.0(3) . . . . ?
C84 C85 C86 C81 1.3(2) . . . . ?
C84 C85 C86 C89 -177.51(15) . . . . ?
C86 C81 C82 C83 1.0(2) . . . . ?
C86 C81 C82 C87 -179.27(14) . . . . ?
C87 C82 C83 C84 -179.45(16) . . . . ?
C88 C84 C85 C86 -179.57(18) . . . . ?
C91 C92 C93 C94 1.2(2) . . . . ?
C92 C91 C96 C95 -1.0(2) . . . . ?
C92 C91 C96 C99 179.44(14) . . . . ?
C92 C93 C94 C95 -1.4(2) . . . . ?
C92 C93 C94 C98 178.36(17) . . . . ?
C93 C94 C95 C96 0.5(2) . . . . ?
C94 C95 C96 C91 0.7(2) . . . . ?
C94 C95 C96 C99 -179.72(15) . . . . ?
C96 C91 C92 C93 0.1(2) . . . . ?
C96 C91 C92 C97 179.26(15) . . . . ?
C97 C92 C93 C94 -178.01(17) . . . . ?
C98 C94 C95 C96 -179.33(16) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.9968 -0.0009 6.9851 0.8833 0.4160 0.1241
6.9967 0.0010 -5.9855 -0.8306 -0.4733 -0.1090
2.9983 -9.9941 5.0007 -0.1185 -0.0777 1.0357
-2.9983 9.9941 -5.0007 0.1185 0.0777 -1.0357
-1.0013 0.0004 12.9932 0.7581 -0.6287 0.1982
1.0014 -0.9998 -12.9934 -0.7742 0.6846 -0.1013
-0.0019 0.0005 12.9949 0.6846 -0.7455 0.1955
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 -0.873 0.000 472.0 101.4 '2 C6H14'
