#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:12:10 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708520.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_7708520
loop_
_publ_author_name
'Casper, Larissa Alina'
'Ebel, Viktoria'
'Linseis, Michael'
'Winter, Rainer'
_publ_section_title
;
 Five Shades of Green: Substituent Influence on the (Spectro-)
 Electrochemical Properties of Diferrocenylphenyl Methylium Dyes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03009D
_journal_year                    2021
_chemical_formula_moiety         'C28 H25 Fe2 O, 2(C24 H10.5 B F18 O)'
_chemical_formula_sum            'C76 H46 B2 F36 Fe2 O3'
_chemical_formula_weight         1824.45
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.572(3)
_cell_angle_beta                 99.689(3)
_cell_angle_gamma                101.636(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8380(4)
_cell_length_b                   15.1737(5)
_cell_length_c                   23.1393(8)
_cell_measurement_reflns_used    37930
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.80
_cell_volume                     4311.7(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 478 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.850
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         18527
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0619
_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)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10044
_reflns_number_total             18527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03009d2.cif
_cod_data_source_block           lc45
_cod_database_code               7708520
_shelx_shelxl_version_number     2017/1
_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   0.956
_shelx_estimated_absorpt_t_min   0.935
_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. Restrained distances
 F6-C36 \\sim F6A-C36A
 with sigma of 0.02
 F1-C35 \\sim F1A-C35A
 with sigma of 0.02
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C29-C34 \\sim C29-C34A
 with sigma of 0.02
 C29-B1 \\sim C29-B1
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C36 \\sim C33A-C36A
 with sigma of 0.02
 C35-F2 \\sim C35A-F2A
 with sigma of 0.02
 C35-F3 \\sim C35A-F3A
 with sigma of 0.02
 F5-C36 \\sim F5A-C36A
 with sigma of 0.02
 C36-F4 \\sim C36A-F4A
 with sigma of 0.02
 F6-C33 \\sim F6A-C33A
 with sigma of 0.04
 F6-F5 \\sim F6A-F5A
 with sigma of 0.04
 F6-F4 \\sim F6A-F4A
 with sigma of 0.04
 F1-C31 \\sim F1A-C31A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C33 \\sim C29-C33A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C35 \\sim C30A-C35A
 with sigma of 0.04
 C30-B1 \\sim C30A-B1
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-B1 \\sim C34A-B1
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-F2 \\sim C31A-F2A
 with sigma of 0.04
 C31-F3 \\sim C31A-F3A
 with sigma of 0.04
 C32-C35 \\sim C32A-C35A
 with sigma of 0.04
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C33-F5 \\sim C33A-F5A
 with sigma of 0.04
 C33-F4 \\sim C33A-F4A
 with sigma of 0.04
 F5-F4 \\sim F5A-F4A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F21-C59 \\sim F21A-C59
 with sigma of 0.02
 F20-C59 \\sim F20A-C59
 with sigma of 0.02
 F19-C59 \\sim F19A-C59
 with sigma of 0.02
 F22-C60 \\sim F22A-C60
 with sigma of 0.02
 F24-C60 \\sim F24A-C60
 with sigma of 0.02
 F23-C60 \\sim F23A-C60
 with sigma of 0.02
 F9-C52 \\sim F7A-C52
 with sigma of 0.02
 C52-F7 \\sim C52-F8A
 with sigma of 0.02
 C52-F8 \\sim C52-F9A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, F3, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, F5, F6, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1A, F2A, F3A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4A, F5A, F6A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, F19, F20, F21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F22, F23, F24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F22A, F23A, F24A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, B1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(C36A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Fixed Uiso: H2B(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C38(H38), C40(H40),
 C42(H42), C46(H46), C48(H48), C50(H50), C30(H30), C32(H32), C34(H34),
 C30A(H30A), C32A(H32A), C34A(H34A), C54(H54), C56(H56), C58(H58), C62(H62),
 C64(H64), C66(H66), C70(H70), C72(H72), C74(H74)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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'
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 0.46523(5) 1.08209(4) 0.67010(2) 0.04913(16) Uani 1 1 d . . . . .
Fe2 Fe 0.41031(4) 0.91929(4) 0.85135(2) 0.04725(15) Uani 1 1 d . . . . .
O3 O 0.6608(3) 0.65055(17) 0.64254(12) 0.0601(7) Uani 1 1 d . . . . .
C1 C 0.4764(3) 0.9242(2) 0.73753(15) 0.0465(8) Uani 1 1 d . . . . .
C2 C 0.5301(3) 1.0158(2) 0.73461(16) 0.0475(9) Uani 1 1 d . . . . .
C3 C 0.5100(3) 1.0994(3) 0.76020(16) 0.0498(9) Uani 1 1 d . . . . .
H3 H 0.463450 1.105058 0.787555 0.060 Uiso 1 1 calc R . . . .
C4 C 0.5712(4) 1.1715(3) 0.73773(17) 0.0572(10) Uani 1 1 d . . . . .
H4 H 0.573528 1.234187 0.747726 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6283(3) 1.1351(3) 0.69804(17) 0.0540(10) Uani 1 1 d . . . . .
H5 H 0.675396 1.169132 0.676620 0.065 Uiso 1 1 calc R . . . .
C6 C 0.6042(3) 1.0405(3) 0.69532(16) 0.0497(9) Uani 1 1 d . . . . .
H6 H 0.631805 0.999465 0.671628 0.060 Uiso 1 1 calc R . . . .
C7 C 0.3059(4) 1.0862(3) 0.6455(2) 0.0660(12) Uani 1 1 d . . . . .
H7 H 0.255859 1.089886 0.671127 0.079 Uiso 1 1 calc R . . . .
C8 C 0.3730(4) 1.1603(3) 0.6292(2) 0.0732(13) Uani 1 1 d . . . . .
H8 H 0.377584 1.222518 0.642192 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4325(4) 1.1263(4) 0.5900(2) 0.0762(14) Uani 1 1 d . . . . .
H9 H 0.483575 1.161816 0.571417 0.091 Uiso 1 1 calc R . . . .
C10 C 0.4035(4) 1.0299(4) 0.58291(19) 0.0747(13) Uani 1 1 d . . . . .
H10 H 0.431835 0.989488 0.559121 0.090 Uiso 1 1 calc R . . . .
C11 C 0.3241(4) 1.0051(3) 0.6180(2) 0.0686(12) Uani 1 1 d . . . . .
H11 H 0.289814 0.945038 0.622205 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3808(3) 0.8984(3) 0.76119(17) 0.0521(9) Uani 1 1 d . . . . .
C13 C 0.3544(4) 0.8132(3) 0.78470(18) 0.0618(11) Uani 1 1 d . . . . .
H13 H 0.385805 0.762247 0.778709 0.074 Uiso 1 1 calc R . . . .
C14 C 0.2726(3) 0.8200(3) 0.81838(19) 0.0643(12) Uani 1 1 d . . . . .
H14 H 0.239481 0.774147 0.838856 0.077 Uiso 1 1 calc R . . . .
C15 C 0.2490(4) 0.9066(3) 0.81618(19) 0.0638(11) Uani 1 1 d . . . . .
H15 H 0.196916 0.928233 0.834896 0.077 Uiso 1 1 calc R . . . .
C16 C 0.3140(3) 0.9555(3) 0.78230(18) 0.0556(10) Uani 1 1 d . . . . .
H16 H 0.314246 1.015825 0.774493 0.067 Uiso 1 1 calc R . . . .
C17 C 0.4954(4) 1.0330(3) 0.90783(17) 0.0624(11) Uani 1 1 d . . . . .
H17 H 0.492984 1.093761 0.902155 0.075 Uiso 1 1 calc R . . . .
C18 C 0.5687(3) 0.9833(3) 0.88856(18) 0.0629(11) Uani 1 1 d . . . . .
H18 H 0.624834 1.005333 0.868161 0.075 Uiso 1 1 calc R . . . .
C19 C 0.5437(3) 0.8961(3) 0.90489(19) 0.0607(11) Uani 1 1 d . . . . .
H19 H 0.579277 0.848350 0.896973 0.073 Uiso 1 1 calc R . . . .
C20 C 0.4573(3) 0.8917(3) 0.93486(18) 0.0561(10) Uani 1 1 d . . . . .
H20 H 0.424595 0.840366 0.951137 0.067 Uiso 1 1 calc R . . . .
C21 C 0.4268(3) 0.9757(3) 0.93692(17) 0.0572(10) Uani 1 1 d . . . . .
H21 H 0.370265 0.991174 0.954708 0.069 Uiso 1 1 calc R . . . .
C22 C 0.5254(3) 0.8516(2) 0.71414(16) 0.0495(9) Uani 1 1 d . . . . .
C23 C 0.6371(3) 0.8576(3) 0.72909(17) 0.0545(10) Uani 1 1 d . . . . .
H23 H 0.681342 0.908923 0.754883 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6845(4) 0.7912(3) 0.70745(17) 0.0584(10) Uani 1 1 d . . . . .
H24 H 0.759990 0.795189 0.719273 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6201(4) 0.7184(3) 0.66813(17) 0.0556(10) Uani 1 1 d . . . . .
C26 C 0.5093(4) 0.7095(3) 0.65314(18) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.465615 0.657965 0.627299 0.070 Uiso 1 1 calc R . . . .
C27 C 0.4624(3) 0.7759(3) 0.67596(17) 0.0528(10) Uani 1 1 d . . . . .
H27 H 0.386282 0.769987 0.665503 0.063 Uiso 1 1 calc R . . . .
C28 C 0.7774(4) 0.6602(3) 0.6575(2) 0.0717(13) Uani 1 1 d . . . . .
H28A H 0.813799 0.715915 0.644573 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.797319 0.607761 0.637629 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.799690 0.663338 0.700438 0.108 Uiso 1 1 calc GR . . . .
F10 F 0.7320(2) 1.00126(15) 0.54632(11) 0.0666(6) Uani 1 1 d . . . . .
F11 F 0.7653(2) 0.93289(18) 0.62095(10) 0.0724(7) Uani 1 1 d . . . . .
F12 F 0.60741(19) 0.89919(16) 0.56624(12) 0.0708(7) Uani 1 1 d . . . . .
F13 F 1.07830(17) 0.57833(17) 0.57619(10) 0.0629(6) Uani 1 1 d . . . . .
F14 F 1.00720(18) 0.56076(17) 0.65263(9) 0.0643(6) Uani 1 1 d . . . . .
F15 F 1.06578(18) 0.45219(17) 0.61254(11) 0.0676(6) Uani 1 1 d . . . . .
F16 F 0.5949(2) 0.24314(17) 0.49897(16) 0.0908(9) Uani 1 1 d . . . . .
F17 F 0.7275(3) 0.21815(19) 0.46314(17) 0.1090(11) Uani 1 1 d . . . . .
F18 F 0.7324(2) 0.21682(19) 0.55436(15) 0.0957(9) Uani 1 1 d . . . . .
O1 O 0.5703(2) 0.57049(18) 0.51602(13) 0.0475(6) Uani 1 1 d . . . . .
H1A H 0.590(4) 0.585(4) 0.554(3) 0.10(2) Uiso 1 1 d . . . . .
H1B H 0.500000 0.500000 0.500000 0.26(7) Uiso 1 2 d S T P . .
C29 C 0.6098(3) 0.5560(2) 0.41276(17) 0.0451(7) Uani 1 1 d D U . . .
C37 C 0.7418(3) 0.5147(2) 0.50478(15) 0.0416(8) Uani 1 1 d . . . . .
C38 C 0.6973(3) 0.4216(3) 0.49731(17) 0.0476(9) Uani 1 1 d . . . . .
H38 H 0.625734 0.399623 0.475146 0.057 Uiso 1 1 calc R . . . .
C39 C 0.7530(3) 0.3595(2) 0.52091(17) 0.0469(9) Uani 1 1 d . . . . .
C40 C 0.8578(3) 0.3899(3) 0.55404(17) 0.0473(9) Uani 1 1 d . . . . .
H40 H 0.896810 0.348369 0.570571 0.057 Uiso 1 1 calc R . . . .
C41 C 0.9033(3) 0.4814(3) 0.56214(15) 0.0440(8) Uani 1 1 d . . . . .
C42 C 0.8477(3) 0.5427(3) 0.53711(15) 0.0448(8) Uani 1 1 d . . . . .
H42 H 0.882685 0.605097 0.542198 0.054 Uiso 1 1 calc R . . . .
C43 C 0.7014(3) 0.2609(3) 0.5102(2) 0.0638(12) Uani 1 1 d . . . . .
C44 C 1.0126(3) 0.5171(3) 0.59999(16) 0.0509(9) Uani 1 1 d . . . . .
C45 C 0.7268(3) 0.6887(2) 0.49137(16) 0.0429(8) Uani 1 1 d . . . . .
C46 C 0.6959(3) 0.7580(2) 0.52383(15) 0.0444(8) Uani 1 1 d . . . . .
H46 H 0.638051 0.742430 0.544365 0.053 Uiso 1 1 calc R . . . .
C47 C 0.7464(3) 0.8489(2) 0.52730(16) 0.0455(8) Uani 1 1 d . . . . .
C48 C 0.8331(3) 0.8745(3) 0.49905(16) 0.0480(9) Uani 1 1 d . . . . .
H48 H 0.869284 0.936402 0.502236 0.058 Uiso 1 1 calc R . . . .
C49 C 0.8652(3) 0.8071(2) 0.46618(16) 0.0453(8) Uani 1 1 d . . . . .
C50 C 0.8136(3) 0.7172(3) 0.46262(16) 0.0467(8) Uani 1 1 d . . . . .
H50 H 0.837735 0.672532 0.439830 0.056 Uiso 1 1 calc R . . . .
C51 C 0.7129(3) 0.9198(3) 0.56411(17) 0.0516(9) Uani 1 1 d . . . . .
C52 C 0.9551(4) 0.8319(3) 0.4332(2) 0.0655(12) Uani 1 1 d D . . . .
B1 B 0.6661(3) 0.5825(3) 0.48149(19) 0.0440(9) Uani 1 1 d D U . . .
F1 F 0.7364(11) 0.4093(9) 0.2887(4) 0.076(3) Uani 0.483(8) 1 d D U . A 1
F2 F 0.5993(8) 0.4103(5) 0.2223(4) 0.099(3) Uani 0.483(8) 1 d D U . A 1
F3 F 0.7296(11) 0.5274(7) 0.2443(5) 0.108(3) Uani 0.483(8) 1 d D U . A 1
F4 F 0.3027(4) 0.5067(7) 0.2549(3) 0.092(2) Uani 0.483(8) 1 d D U . A 1
F5 F 0.3539(5) 0.6449(6) 0.2926(5) 0.093(3) Uani 0.483(8) 1 d D U . A 1
F6 F 0.2776(15) 0.5462(14) 0.3400(9) 0.068(3) Uani 0.483(8) 1 d D U . A 1
F7 F 1.0279(7) 0.7901(6) 0.4408(6) 0.092(4) Uani 0.560(15) 1 d D . . B 1
F8 F 0.9105(5) 0.8143(7) 0.3715(2) 0.081(3) Uani 0.560(15) 1 d D . . B 1
F9 F 0.9988(8) 0.9183(5) 0.4379(5) 0.069(3) Uani 0.560(15) 1 d D . . B 1
C30 C 0.6583(14) 0.5108(17) 0.3719(5) 0.040(4) Uani 0.483(8) 1 d D U . A 1
H30 H 0.722676 0.491154 0.385654 0.048 Uiso 0.483(8) 1 calc R . . A 1
C31 C 0.6133(12) 0.4945(12) 0.3119(5) 0.048(3) Uani 0.483(8) 1 d D U . A 1
C32 C 0.5126(11) 0.5094(9) 0.2881(6) 0.051(3) Uani 0.483(8) 1 d D U . A 1
H32 H 0.483624 0.497267 0.246789 0.061 Uiso 0.483(8) 1 calc R . . A 1
C33 C 0.4576(9) 0.5429(8) 0.3283(5) 0.047(3) Uani 0.483(8) 1 d D U . A 1
C34 C 0.5027(9) 0.5609(10) 0.3880(6) 0.041(3) Uani 0.483(8) 1 d D U . A 1
H34 H 0.458607 0.577856 0.414358 0.050 Uiso 0.483(8) 1 calc R . . A 1
C35 C 0.6709(10) 0.4605(9) 0.2659(5) 0.071(3) Uani 0.483(8) 1 d D U . A 1
C36 C 0.3507(7) 0.5619(8) 0.3056(4) 0.055(2) Uani 0.483(8) 1 d D U . A 1
F1A F 0.7160(12) 0.4063(8) 0.2807(6) 0.106(4) Uani 0.517(8) 1 d D U . A 2
F2A F 0.6328(7) 0.4639(10) 0.2119(3) 0.141(4) Uani 0.517(8) 1 d D U . A 2
F3A F 0.7752(6) 0.5397(6) 0.2668(4) 0.076(2) Uani 0.517(8) 1 d D U . A 2
F4A F 0.3216(5) 0.5891(6) 0.2624(3) 0.080(2) Uani 0.517(8) 1 d D U . A 2
F5A F 0.3560(4) 0.6790(3) 0.3442(3) 0.0677(17) Uani 0.517(8) 1 d D U . A 2
F6A F 0.2823(14) 0.5411(11) 0.3440(8) 0.059(3) Uani 0.517(8) 1 d D U . A 2
F7A F 1.0553(7) 0.8526(17) 0.4763(6) 0.150(6) Uani 0.440(15) 1 d D . . B 2
F8A F 0.9737(14) 0.7721(7) 0.3994(8) 0.125(9) Uani 0.440(15) 1 d D . . B 2
F9A F 0.9617(12) 0.9137(10) 0.4189(9) 0.113(6) Uani 0.440(15) 1 d D . . B 2
C30A C 0.6642(14) 0.5304(16) 0.3686(5) 0.039(4) Uani 0.517(8) 1 d D U . A 2
H30A H 0.735682 0.521515 0.379588 0.046 Uiso 0.517(8) 1 calc R . . A 2
C31A C 0.6154(11) 0.5175(11) 0.3083(5) 0.046(3) Uani 0.517(8) 1 d D U . A 2
C32A C 0.5139(9) 0.5381(8) 0.2916(5) 0.045(3) Uani 0.517(8) 1 d D U . A 2
H32A H 0.479472 0.528827 0.251087 0.054 Uiso 0.517(8) 1 calc R . . A 2
C33A C 0.4642(7) 0.5723(8) 0.3350(5) 0.043(2) Uani 0.517(8) 1 d D U . A 2
C34A C 0.5141(8) 0.5865(10) 0.3938(5) 0.039(3) Uani 0.517(8) 1 d D U . A 2
H34A H 0.483629 0.617318 0.422168 0.046 Uiso 0.517(8) 1 calc R . . A 2
C35A C 0.6806(9) 0.4811(8) 0.2672(5) 0.066(3) Uani 0.517(8) 1 d D U . A 2
C36A C 0.3544(8) 0.5953(8) 0.3214(4) 0.060(2) Uani 0.517(8) 1 d D U . A 2
F25 F 0.3368(3) 0.2751(3) -0.22344(18) 0.1266(14) Uani 1 1 d . . . . .
F26 F 0.2480(3) 0.1526(2) -0.20968(18) 0.1209(14) Uani 1 1 d . . . . .
F27 F 0.3545(2) 0.2369(3) -0.13774(14) 0.1089(12) Uani 1 1 d . . . . .
F28 F -0.16109(19) 0.3053(2) -0.24220(11) 0.0872(9) Uani 1 1 d . . . . .
F29 F -0.0554(3) 0.3784(3) -0.29009(15) 0.1225(13) Uani 1 1 d . . . . .
F30 F -0.0868(2) 0.2357(2) -0.29958(12) 0.0946(10) Uani 1 1 d . . . . .
F31 F 0.58718(18) 0.6624(2) -0.02950(11) 0.0799(8) Uani 1 1 d . . . . .
F32 F 0.46281(19) 0.66972(16) -0.10105(11) 0.0623(6) Uani 1 1 d . . . . .
F33 F 0.51137(19) 0.54541(16) -0.09310(11) 0.0654(6) Uani 1 1 d . . . . .
F34 F 0.25993(19) 0.6616(2) 0.14176(11) 0.0841(9) Uani 1 1 d . . . . .
F35 F 0.4158(2) 0.63233(19) 0.16421(10) 0.0789(8) Uani 1 1 d . . . . .
F36 F 0.4010(2) 0.75265(16) 0.12714(11) 0.0716(7) Uani 1 1 d . . . . .
O2 O 0.02699(19) 0.47936(18) -0.04704(11) 0.0415(6) Uani 1 1 d . . . . .
H2A H 0.040(4) 0.522(3) -0.065(2) 0.075(16) Uiso 1 1 d . . . . .
H2B H 0.000000 0.500000 0.000000 0.250 Uiso 1 2 d S T P . .
C53 C 0.0844(3) 0.3517(2) 0.00030(15) 0.0417(8) Uani 1 1 d . . . . .
C54 C 0.1538(3) 0.3322(3) 0.04790(16) 0.0481(9) Uani 1 1 d . . . . .
H54 H 0.227113 0.364953 0.057442 0.058 Uiso 1 1 calc R . . . .
C55 C 0.1180(3) 0.2655(3) 0.08190(18) 0.0548(10) Uani 1 1 d . . . . .
C56 C 0.0117(4) 0.2196(3) 0.0711(2) 0.0633(11) Uani 1 1 d . . . . .
H56 H -0.012830 0.175755 0.095277 0.076 Uiso 1 1 calc R . . . .
C57 C -0.0591(3) 0.2382(3) 0.02424(19) 0.0569(10) Uani 1 1 d . . . . .
C58 C -0.0225(3) 0.3027(3) -0.01038(17) 0.0486(9) Uani 1 1 d . . . . .
H58 H -0.072143 0.313965 -0.042667 0.058 Uiso 1 1 calc R . . . .
C59 C 0.1938(4) 0.2469(4) 0.1324(2) 0.0776(14) Uani 1 1 d D U . . .
C60 C -0.1773(4) 0.1904(4) 0.0114(2) 0.0755(14) Uani 1 1 d D . . . .
C61 C 0.2332(3) 0.4987(2) -0.01710(15) 0.0420(8) Uani 1 1 d . . . . .
C62 C 0.3162(3) 0.5228(2) -0.04874(15) 0.0422(8) Uani 1 1 d . . . . .
H62 H 0.309425 0.492126 -0.087428 0.051 Uiso 1 1 calc R . . . .
C63 C 0.4086(3) 0.5908(2) -0.02490(15) 0.0437(8) Uani 1 1 d . . . . .
C64 C 0.4210(3) 0.6376(2) 0.03102(16) 0.0441(8) Uani 1 1 d . . . . .
H64 H 0.483834 0.683842 0.047236 0.053 Uiso 1 1 calc R . . . .
C65 C 0.3389(3) 0.6153(2) 0.06296(15) 0.0432(8) Uani 1 1 d . . . . .
C66 C 0.2484(3) 0.5474(2) 0.03985(15) 0.0414(8) Uani 1 1 d . . . . .
H66 H 0.194505 0.532889 0.063066 0.050 Uiso 1 1 calc R . . . .
C67 C 0.4920(3) 0.6157(3) -0.06171(17) 0.0493(9) Uani 1 1 d . . . . .
C68 C 0.3526(3) 0.6649(3) 0.12307(17) 0.0509(9) Uani 1 1 d . . . . .
C69 C 0.1137(3) 0.3727(2) -0.10829(15) 0.0401(8) Uani 1 1 d . . . . .
C70 C 0.0277(3) 0.3646(2) -0.15546(15) 0.0434(8) Uani 1 1 d . . . . .
H70 H -0.029883 0.393280 -0.150067 0.052 Uiso 1 1 calc R . . . .
C71 C 0.0235(3) 0.3158(3) -0.21031(16) 0.0456(8) Uani 1 1 d . . . . .
C72 C 0.1065(3) 0.2749(3) -0.22019(17) 0.0493(9) Uani 1 1 d . . . . .
H72 H 0.104558 0.243003 -0.257920 0.059 Uiso 1 1 calc R . . . .
C73 C 0.1934(3) 0.2811(3) -0.17394(17) 0.0480(9) Uani 1 1 d . . . . .
C74 C 0.1960(3) 0.3287(2) -0.11875(16) 0.0443(8) Uani 1 1 d . . . . .
H74 H 0.255309 0.331287 -0.087442 0.053 Uiso 1 1 calc R . . . .
C75 C -0.0689(3) 0.3104(3) -0.25981(17) 0.0561(10) Uani 1 1 d . . . . .
C76 C 0.2814(4) 0.2373(3) -0.1847(2) 0.0691(13) Uani 1 1 d . . . . .
B2 B 0.1194(3) 0.4261(3) -0.04300(18) 0.0405(9) Uani 1 1 d . . . . .
F19 F 0.2975(13) 0.2594(18) 0.1229(10) 0.069(5) Uani 0.148(8) 1 d D U . C 1
F20 F 0.220(2) 0.3059(18) 0.1814(9) 0.091(5) Uani 0.148(8) 1 d D U . C 1
F21 F 0.178(2) 0.1705(14) 0.1542(12) 0.092(5) Uani 0.148(8) 1 d D U . C 1
F22 F -0.2415(6) 0.2429(5) 0.0181(6) 0.140(5) Uani 0.73(2) 1 d D U . D 1
F23 F -0.2003(10) 0.1401(13) -0.0395(5) 0.194(7) Uani 0.73(2) 1 d D U . D 1
F24 F -0.1986(6) 0.1333(7) 0.0512(6) 0.107(3) Uani 0.73(2) 1 d D U . D 1
F19A F 0.2369(6) 0.1784(5) 0.1162(2) 0.156(3) Uani 0.852(8) 1 d D . . C 2
F20A F 0.2708(5) 0.3151(4) 0.1570(3) 0.165(4) Uani 0.852(8) 1 d D . . C 2
F21A F 0.1445(3) 0.2157(4) 0.17469(17) 0.0952(16) Uani 0.852(8) 1 d D . . C 2
F22A F -0.2408(15) 0.2371(15) 0.0332(10) 0.110(10) Uani 0.27(2) 1 d D U . D 2
F23A F -0.2294(10) 0.1883(11) -0.0442(5) 0.055(5) Uani 0.27(2) 1 d D U . D 2
F24A F -0.1953(16) 0.1031(11) 0.0159(14) 0.100(7) Uani 0.27(2) 1 d D U . D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
C2 Fe1 C3 41.23(14) . . ?
C2 Fe1 C4 68.40(15) . . ?
C2 Fe1 C5 68.68(16) . . ?
C2 Fe1 C7 127.13(17) . . ?
C2 Fe1 C9 160.12(18) . . ?
C2 Fe1 C10 126.74(18) . . ?
C2 Fe1 C11 112.85(17) . . ?
C3 Fe1 C4 40.12(15) . . ?
C3 Fe1 C5 67.84(15) . . ?
C3 Fe1 C7 110.58(17) . . ?
C3 Fe1 C10 164.7(2) . . ?
C3 Fe1 C11 128.33(18) . . ?
C5 Fe1 C4 39.92(15) . . ?
C5 Fe1 C10 120.39(18) . . ?
C5 Fe1 C11 158.68(17) . . ?
C6 Fe1 C2 41.66(14) . . ?
C6 Fe1 C3 68.95(15) . . ?
C6 Fe1 C4 67.73(16) . . ?
C6 Fe1 C5 40.15(15) . . ?
C6 Fe1 C7 163.65(18) . . ?
C6 Fe1 C8 154.84(19) . . ?
C6 Fe1 C9 120.66(18) . . ?
C6 Fe1 C10 108.24(17) . . ?
C6 Fe1 C11 126.45(17) . . ?
C7 Fe1 C4 123.18(17) . . ?
C7 Fe1 C5 155.93(18) . . ?
C7 Fe1 C10 67.62(18) . . ?
C7 Fe1 C11 40.22(18) . . ?
C8 Fe1 C2 159.47(18) . . ?
C8 Fe1 C3 120.89(18) . . ?
C8 Fe1 C4 103.97(19) . . ?
C8 Fe1 C5 118.44(19) . . ?
C8 Fe1 C7 40.12(19) . . ?
C8 Fe1 C9 40.39(19) . . ?
C8 Fe1 C10 68.3(2) . . ?
C8 Fe1 C11 68.1(2) . . ?
C9 Fe1 C3 154.1(2) . . ?
C9 Fe1 C4 117.6(2) . . ?
C9 Fe1 C5 103.14(19) . . ?
C9 Fe1 C7 67.32(19) . . ?
C9 Fe1 C10 40.6(2) . . ?
C9 Fe1 C11 68.0(2) . . ?
C10 Fe1 C4 154.1(2) . . ?
C10 Fe1 C11 40.47(19) . . ?
C11 Fe1 C4 161.40(18) . . ?
C12 Fe2 C13 41.70(16) . . ?
C12 Fe2 C14 68.85(16) . . ?
C12 Fe2 C15 68.24(17) . . ?
C12 Fe2 C16 41.43(15) . . ?
C12 Fe2 C17 129.00(16) . . ?
C12 Fe2 C18 113.48(16) . . ?
C12 Fe2 C19 124.92(16) . . ?
C12 Fe2 C21 162.78(17) . . ?
C13 Fe2 C14 40.65(16) . . ?
C13 Fe2 C15 68.17(19) . . ?
C13 Fe2 C17 166.65(17) . . ?
C13 Fe2 C18 128.74(18) . . ?
C13 Fe2 C19 108.57(19) . . ?
C14 Fe2 C15 40.08(18) . . ?
C14 Fe2 C18 161.8(2) . . ?
C15 Fe2 C18 158.09(19) . . ?
C16 Fe2 C13 69.42(18) . . ?
C16 Fe2 C14 68.00(18) . . ?
C16 Fe2 C15 39.80(16) . . ?
C16 Fe2 C17 109.84(18) . . ?
C16 Fe2 C18 126.51(18) . . ?
C16 Fe2 C19 161.60(16) . . ?
C17 Fe2 C14 152.36(17) . . ?
C17 Fe2 C15 120.37(19) . . ?
C17 Fe2 C18 40.34(17) . . ?
C17 Fe2 C19 67.66(19) . . ?
C19 Fe2 C14 123.15(19) . . ?
C19 Fe2 C15 157.83(17) . . ?
C19 Fe2 C18 39.79(17) . . ?
C20 Fe2 C12 156.78(17) . . ?
C20 Fe2 C13 118.37(17) . . ?
C20 Fe2 C14 103.44(18) . . ?
C20 Fe2 C15 120.66(17) . . ?
C20 Fe2 C16 157.62(16) . . ?
C20 Fe2 C17 67.65(17) . . ?
C20 Fe2 C18 67.02(17) . . ?
C20 Fe2 C19 40.01(15) . . ?
C20 Fe2 C21 40.41(16) . . ?
C21 Fe2 C13 151.61(17) . . ?
C21 Fe2 C14 116.00(17) . . ?
C21 Fe2 C15 104.18(17) . . ?
C21 Fe2 C16 123.07(17) . . ?
C21 Fe2 C17 40.33(16) . . ?
C21 Fe2 C18 67.54(16) . . ?
C21 Fe2 C19 67.73(17) . . ?
C25 O3 C28 116.3(3) . . ?
C2 C1 C22 116.6(3) . . ?
C12 C1 C2 125.3(3) . . ?
C12 C1 C22 118.1(3) . . ?
C1 C2 Fe1 118.4(3) . . ?
C1 C2 C3 129.0(3) . . ?
C1 C2 C6 124.1(3) . . ?
C3 C2 Fe1 69.7(2) . . ?
C3 C2 C6 106.1(3) . . ?
C6 C2 Fe1 68.7(2) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.1(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.8(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 69.1(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 69.5(2) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 70.6(2) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 Fe1 68.8(2) . . ?
C6 C5 C4 108.7(3) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 125.1 . . ?
C2 C6 Fe1 69.6(2) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 71.0(2) . . ?
C5 C6 C2 108.4(3) . . ?
C5 C6 H6 125.8 . . ?
Fe1 C7 H7 126.4 . . ?
C8 C7 Fe1 69.3(3) . . ?
C8 C7 H7 125.4 . . ?
C8 C7 C11 109.2(4) . . ?
C11 C7 Fe1 70.4(3) . . ?
C11 C7 H7 125.4 . . ?
Fe1 C8 H8 124.8 . . ?
C7 C8 Fe1 70.6(3) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(4) . . ?
C9 C8 Fe1 70.2(3) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.4(3) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.5(4) . . ?
C10 C9 Fe1 70.3(3) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.0(3) . . ?
C9 C10 H10 126.4 . . ?
C9 C10 C11 107.3(4) . . ?
C11 C10 Fe1 69.9(3) . . ?
C11 C10 H10 126.4 . . ?
Fe1 C11 H11 126.2 . . ?
C7 C11 Fe1 69.4(3) . . ?
C7 C11 C10 107.2(4) . . ?
C7 C11 H11 126.4 . . ?
C10 C11 Fe1 69.7(3) . . ?
C10 C11 H11 126.4 . . ?
C1 C12 Fe2 112.7(3) . . ?
C1 C12 C13 122.3(4) . . ?
C1 C12 C16 128.5(4) . . ?
C13 C12 Fe2 69.3(2) . . ?
C16 C12 Fe2 69.4(2) . . ?
C16 C12 C13 106.8(3) . . ?
Fe2 C13 H13 125.9 . . ?
C12 C13 Fe2 69.0(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 Fe2 70.2(2) . . ?
C14 C13 C12 107.2(4) . . ?
C14 C13 H13 126.4 . . ?
Fe2 C14 H14 126.6 . . ?
C13 C14 Fe2 69.1(2) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Fe2 70.0(3) . . ?
C15 C14 C13 108.3(4) . . ?
C15 C14 H14 125.8 . . ?
Fe2 C15 H15 127.0 . . ?
C14 C15 Fe2 69.9(3) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 Fe2 69.5(2) . . ?
C16 C15 C14 109.6(4) . . ?
C16 C15 H15 125.2 . . ?
Fe2 C16 H16 125.7 . . ?
C12 C16 Fe2 69.2(2) . . ?
C12 C16 H16 126.0 . . ?
C15 C16 Fe2 70.7(3) . . ?
C15 C16 C12 108.1(4) . . ?
C15 C16 H16 126.0 . . ?
Fe2 C17 H17 125.4 . . ?
C18 C17 Fe2 70.5(2) . . ?
C18 C17 H17 126.2 . . ?
C21 C17 Fe2 69.4(2) . . ?
C21 C17 H17 126.2 . . ?
C21 C17 C18 107.6(4) . . ?
Fe2 C18 H18 126.9 . . ?
C17 C18 Fe2 69.2(2) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 Fe2 69.5(2) . . ?
C19 C18 C17 108.1(4) . . ?
C19 C18 H18 126.0 . . ?
Fe2 C19 H19 125.5 . . ?
C18 C19 Fe2 70.7(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Fe2 69.4(2) . . ?
C20 C19 C18 108.0(4) . . ?
C20 C19 H19 126.0 . . ?
Fe2 C20 H20 125.4 . . ?
C19 C20 Fe2 70.6(2) . . ?
C19 C20 H20 125.7 . . ?
C19 C20 C21 108.7(4) . . ?
C21 C20 Fe2 69.9(2) . . ?
C21 C20 H20 125.7 . . ?
Fe2 C21 H21 125.5 . . ?
C17 C21 Fe2 70.2(2) . . ?
C17 C21 H21 126.2 . . ?
C20 C21 Fe2 69.7(2) . . ?
C20 C21 C17 107.7(4) . . ?
C20 C21 H21 126.2 . . ?
C23 C22 C1 120.8(3) . . ?
C27 C22 C1 121.2(4) . . ?
C27 C22 C23 118.0(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
O3 C25 C24 122.9(4) . . ?
O3 C25 C26 116.0(4) . . ?
C26 C25 C24 121.0(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H1A O1 H1B 114(4) . . ?
B1 O1 H1A 115(4) . . ?
B1 O1 H1B 115.5(3) . . ?
C30 C29 B1 121.5(7) . . ?
C30 C29 C34 112.1(8) . . ?
C34 C29 B1 125.6(6) . . ?
C30A C29 B1 123.4(6) . . ?
C30A C29 C34A 116.5(8) . . ?
C34A C29 B1 117.2(5) . . ?
C38 C37 C42 115.8(3) . . ?
C38 C37 B1 119.1(3) . . ?
C42 C37 B1 124.8(3) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.9(4) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 C43 120.1(4) . . ?
C40 C39 C43 120.0(3) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(3) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 121.4(3) . . ?
C40 C41 C44 119.9(3) . . ?
C42 C41 C44 118.7(3) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.1 . . ?
F16 C43 F17 104.5(4) . . ?
F16 C43 F18 107.7(4) . . ?
F16 C43 C39 114.0(3) . . ?
F17 C43 C39 112.2(3) . . ?
F18 C43 F17 104.3(4) . . ?
F18 C43 C39 113.3(4) . . ?
F13 C44 F14 104.9(3) . . ?
F13 C44 C41 113.6(3) . . ?
F14 C44 C41 111.9(3) . . ?
F15 C44 F13 106.7(3) . . ?
F15 C44 F14 105.8(3) . . ?
F15 C44 C41 113.2(3) . . ?
C46 C45 C50 115.3(3) . . ?
C46 C45 B1 125.1(3) . . ?
C50 C45 B1 119.5(3) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 C51 120.4(3) . . ?
C48 C47 C51 118.9(3) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 118.1(3) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C52 119.9(3) . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 C52 119.4(3) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 C45 122.7(3) . . ?
C49 C50 H50 118.6 . . ?
F10 C51 F11 105.0(3) . . ?
F10 C51 F12 106.3(3) . . ?
F10 C51 C47 114.0(3) . . ?
F11 C51 C47 112.4(3) . . ?
F12 C51 F11 105.4(3) . . ?
F12 C51 C47 113.0(3) . . ?
F7 C52 C49 116.4(5) . . ?
F7 C52 F8 105.9(6) . . ?
F7 C52 F9 108.6(6) . . ?
F8 C52 C49 108.4(4) . . ?
F9 C52 C49 116.0(5) . . ?
F9 C52 F8 99.7(6) . . ?
F7A C52 C49 107.0(5) . . ?
F8A C52 C49 118.3(5) . . ?
F8A C52 F7A 99.5(10) . . ?
F8A C52 F9A 120.1(11) . . ?
F9A C52 C49 111.1(7) . . ?
F9A C52 F7A 96.4(9) . . ?
O1 B1 C29 105.3(3) . . ?
O1 B1 C37 106.7(3) . . ?
O1 B1 C45 108.8(3) . . ?
C29 B1 C37 113.3(3) . . ?
C29 B1 C45 107.5(3) . . ?
C45 B1 C37 114.8(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(11) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 124.2(10) . . ?
C30 C31 C35 122.8(10) . . ?
C32 C31 C35 113.1(10) . . ?
C31 C32 H32 122.3 . . ?
C33 C32 C31 115.4(10) . . ?
C33 C32 H32 122.3 . . ?
C32 C33 C34 120.8(9) . . ?
C32 C33 C36 118.1(9) . . ?
C34 C33 C36 121.0(9) . . ?
C29 C34 H34 117.6 . . ?
C33 C34 C29 124.8(10) . . ?
C33 C34 H34 117.6 . . ?
F1 C35 C31 110.2(10) . . ?
F2 C35 F1 108.1(10) . . ?
F2 C35 F3 108.4(9) . . ?
F2 C35 C31 109.0(11) . . ?
F3 C35 F1 108.4(12) . . ?
F3 C35 C31 112.7(12) . . ?
F4 C36 C33 110.2(9) . . ?
F5 C36 F4 105.3(9) . . ?
F5 C36 F6 106.5(13) . . ?
F5 C36 C33 114.8(8) . . ?
F6 C36 F4 103.2(11) . . ?
F6 C36 C33 115.7(12) . . ?
C29 C30A H30A 119.3 . . ?
C29 C30A C31A 121.4(10) . . ?
C31A C30A H30A 119.3 . . ?
C30A C31A C35A 114.5(8) . . ?
C32A C31A C30A 119.5(9) . . ?
C32A C31A C35A 126.0(9) . . ?
C31A C32A H32A 120.4 . . ?
C33A C32A C31A 119.2(9) . . ?
C33A C32A H32A 120.4 . . ?
C32A C33A C36A 123.0(8) . . ?
C34A C33A C32A 120.7(8) . . ?
C34A C33A C36A 116.3(8) . . ?
C29 C34A H34A 119.4 . . ?
C33A C34A C29 121.3(8) . . ?
C33A C34A H34A 119.4 . . ?
F1A C35A F3A 101.2(10) . . ?
F1A C35A C31A 116.1(10) . . ?
F2A C35A F1A 106.7(10) . . ?
F2A C35A F3A 103.8(9) . . ?
F2A C35A C31A 114.6(9) . . ?
F3A C35A C31A 113.0(10) . . ?
F4A C36A C33A 109.9(8) . . ?
F5A C36A F4A 107.1(8) . . ?
F5A C36A F6A 106.3(10) . . ?
F5A C36A C33A 112.2(8) . . ?
F6A C36A F4A 110.2(12) . . ?
F6A C36A C33A 111.0(11) . . ?
H2A O2 H2B 113(3) . . ?
B2 O2 H2A 111(3) . . ?
B2 O2 H2B 115.4(2) . . ?
C54 C53 C58 116.3(3) . . ?
C54 C53 B2 125.0(3) . . ?
C58 C53 B2 118.7(3) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C59 119.9(4) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 C59 119.1(4) . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(4) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 C60 120.5(4) . . ?
C58 C57 C60 119.4(4) . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.5(4) . . ?
C57 C58 H58 118.8 . . ?
F19 C59 C55 112.4(9) . . ?
F20 C59 C55 117.9(11) . . ?
F20 C59 F19 94.3(15) . . ?
F21 C59 C55 122.7(12) . . ?
F21 C59 F19 104.2(15) . . ?
F21 C59 F20 100.9(17) . . ?
F19A C59 C55 110.6(5) . . ?
F19A C59 F21A 101.6(5) . . ?
F20A C59 C55 114.8(5) . . ?
F20A C59 F19A 108.7(6) . . ?
F20A C59 F21A 107.2(6) . . ?
F21A C59 C55 112.9(4) . . ?
F22 C60 C57 114.0(6) . . ?
F22 C60 F23 114.4(11) . . ?
F22 C60 F24 101.5(6) . . ?
F23 C60 C57 109.6(6) . . ?
F23 C60 F24 105.8(7) . . ?
F24 C60 C57 110.9(6) . . ?
F22A C60 C57 114.2(10) . . ?
F22A C60 F23A 92.2(11) . . ?
F22A C60 F24A 117.2(15) . . ?
F23A C60 C57 115.1(6) . . ?
F24A C60 C57 114.6(10) . . ?
F24A C60 F23A 100.5(11) . . ?
C62 C61 C66 116.0(3) . . ?
C62 C61 B2 125.1(3) . . ?
C66 C61 B2 118.7(3) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.7(3) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C67 119.1(3) . . ?
C64 C63 C62 120.9(3) . . ?
C64 C63 C67 120.0(3) . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.2(3) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 C68 118.2(3) . . ?
C66 C65 C64 120.9(3) . . ?
C66 C65 C68 120.8(3) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 C61 122.2(3) . . ?
C65 C66 H66 118.9 . . ?
F31 C67 F32 105.1(3) . . ?
F31 C67 C63 112.6(3) . . ?
F32 C67 C63 112.0(3) . . ?
F33 C67 F31 107.1(3) . . ?
F33 C67 F32 105.5(3) . . ?
F33 C67 C63 113.9(3) . . ?
F34 C68 F35 105.7(3) . . ?
F34 C68 F36 107.1(3) . . ?
F34 C68 C65 113.3(3) . . ?
F35 C68 C65 112.7(3) . . ?
F36 C68 F35 104.6(3) . . ?
F36 C68 C65 112.8(3) . . ?
C70 C69 C74 116.4(3) . . ?
C70 C69 B2 123.5(3) . . ?
C74 C69 B2 120.1(3) . . ?
C69 C70 H70 118.9 . . ?
C69 C70 C71 122.1(3) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 C75 120.3(3) . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 C75 119.0(3) . . ?
C71 C72 H72 120.6 . . ?
C71 C72 C73 118.8(3) . . ?
C73 C72 H72 120.6 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 C76 118.5(3) . . ?
C74 C73 C76 121.3(4) . . ?
C69 C74 H74 119.1 . . ?
C73 C74 C69 121.8(3) . . ?
C73 C74 H74 119.1 . . ?
F28 C75 F30 103.9(3) . . ?
F28 C75 C71 112.8(3) . . ?
F29 C75 F28 107.7(4) . . ?
F29 C75 F30 105.4(4) . . ?
F29 C75 C71 113.2(4) . . ?
F30 C75 C71 113.1(3) . . ?
F25 C76 C73 113.1(4) . . ?
F26 C76 F25 102.0(4) . . ?
F26 C76 F27 106.0(4) . . ?
F26 C76 C73 113.6(4) . . ?
F27 C76 F25 105.5(4) . . ?
F27 C76 C73 115.3(4) . . ?
O2 B2 C53 102.9(3) . . ?
O2 B2 C61 107.7(3) . . ?
O2 B2 C69 108.4(3) . . ?
C61 B2 C53 114.8(3) . . ?
C61 B2 C69 113.7(3) . . ?
C69 B2 C53 108.6(3) . . ?
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 C2 2.036(4) . ?
Fe1 C3 2.044(4) . ?
Fe1 C4 2.066(4) . ?
Fe1 C5 2.052(4) . ?
Fe1 C6 2.024(4) . ?
Fe1 C7 2.044(5) . ?
Fe1 C8 2.028(5) . ?
Fe1 C9 2.038(5) . ?
Fe1 C10 2.055(4) . ?
Fe1 C11 2.058(5) . ?
Fe2 C12 2.038(4) . ?
Fe2 C13 2.041(4) . ?
Fe2 C14 2.056(4) . ?
Fe2 C15 2.056(5) . ?
Fe2 C16 2.040(4) . ?
Fe2 C17 2.049(4) . ?
Fe2 C18 2.066(4) . ?
Fe2 C19 2.051(4) . ?
Fe2 C20 2.035(4) . ?
Fe2 C21 2.038(4) . ?
O3 C25 1.374(4) . ?
O3 C28 1.452(6) . ?
C1 C2 1.435(5) . ?
C1 C12 1.426(5) . ?
C1 C22 1.476(5) . ?
C2 C3 1.436(5) . ?
C2 C6 1.443(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.397(7) . ?
C7 C11 1.411(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.452(6) . ?
C12 C16 1.443(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.423(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.419(6) . ?
C17 C21 1.409(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.407(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(6) . ?
C22 C27 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F10 C51 1.330(5) . ?
F11 C51 1.349(5) . ?
F12 C51 1.337(4) . ?
F13 C44 1.348(4) . ?
F14 C44 1.349(4) . ?
F15 C44 1.334(4) . ?
F16 C43 1.313(5) . ?
F17 C43 1.339(5) . ?
F18 C43 1.325(5) . ?
O1 H1A 0.88(6) . ?
O1 H1B 1.232(3) . ?
O1 B1 1.566(4) . ?
C29 B1 1.608(6) . ?
C29 C30 1.414(10) . ?
C29 C34 1.417(9) . ?
C29 C30A 1.398(10) . ?
C29 C34A 1.415(9) . ?
C37 C38 1.395(5) . ?
C37 C42 1.396(5) . ?
C37 B1 1.621(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(5) . ?
C39 C40 1.395(5) . ?
C39 C43 1.487(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(5) . ?
C41 C42 1.394(5) . ?
C41 C44 1.490(5) . ?
C42 H42 0.9500 . ?
C45 C46 1.393(5) . ?
C45 C50 1.408(5) . ?
C45 B1 1.619(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(5) . ?
C47 C48 1.392(5) . ?
C47 C51 1.483(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 C50 1.380(5) . ?
C49 C52 1.494(5) . ?
C50 H50 0.9500 . ?
C52 F7 1.230(7) . ?
C52 F8 1.423(7) . ?
C52 F9 1.304(9) . ?
C52 F7A 1.446(11) . ?
C52 F8A 1.227(8) . ?
C52 F9A 1.306(14) . ?
F1 C35 1.337(12) . ?
F2 C35 1.303(11) . ?
F3 C35 1.328(11) . ?
F4 C36 1.348(11) . ?
F5 C36 1.317(11) . ?
F6 C36 1.331(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(11) . ?
C31 C32 1.389(11) . ?
C31 C35 1.504(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(11) . ?
C33 C34 1.383(10) . ?
C33 C36 1.480(10) . ?
C34 H34 0.9500 . ?
F1A C35A 1.350(11) . ?
F2A C35A 1.299(10) . ?
F3A C35A 1.355(11) . ?
F4A C36A 1.346(11) . ?
F5A C36A 1.322(11) . ?
F6A C36A 1.322(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.408(10) . ?
C31A C32A 1.402(10) . ?
C31A C35A 1.504(10) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.391(10) . ?
C33A C34A 1.380(10) . ?
C33A C36A 1.509(10) . ?
C34A H34A 0.9500 . ?
F25 C76 1.337(6) . ?
F26 C76 1.311(5) . ?
F27 C76 1.312(5) . ?
F28 C75 1.305(4) . ?
F29 C75 1.303(5) . ?
F30 C75 1.344(5) . ?
F31 C67 1.339(4) . ?
F32 C67 1.340(4) . ?
F33 C67 1.321(4) . ?
F34 C68 1.326(4) . ?
F35 C68 1.343(5) . ?
F36 C68 1.337(4) . ?
O2 H2A 0.81(5) . ?
O2 H2B 1.228(2) . ?
O2 B2 1.559(4) . ?
C53 C54 1.391(5) . ?
C53 C58 1.391(5) . ?
C53 B2 1.627(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(5) . ?
C55 C56 1.370(6) . ?
C55 C59 1.478(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(6) . ?
C57 C58 1.384(5) . ?
C57 C60 1.510(6) . ?
C58 H58 0.9500 . ?
C59 F19 1.365(15) . ?
C59 F20 1.324(17) . ?
C59 F21 1.301(15) . ?
C59 F19A 1.324(7) . ?
C59 F20A 1.287(7) . ?
C59 F21A 1.326(6) . ?
C60 F22 1.273(8) . ?
C60 F23 1.293(8) . ?
C60 F24 1.349(8) . ?
C60 F22A 1.314(13) . ?
C60 F23A 1.340(12) . ?
C60 F24A 1.315(14) . ?
C61 C62 1.401(5) . ?
C61 C66 1.409(5) . ?
C61 B2 1.623(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(5) . ?
C63 C64 1.382(5) . ?
C63 C67 1.490(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(5) . ?
C65 C66 1.377(5) . ?
C65 C68 1.481(5) . ?
C66 H66 0.9500 . ?
C69 C70 1.392(5) . ?
C69 C74 1.401(5) . ?
C69 B2 1.626(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(5) . ?
C71 C72 1.377(5) . ?
C71 C75 1.487(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(5) . ?
C73 C74 1.397(5) . ?
C73 C76 1.465(5) . ?
C74 H74 0.9500 . ?
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 C2 C3 C4 -60.2(3) . . . . ?
Fe1 C2 C6 C5 60.7(3) . . . . ?
Fe1 C3 C4 C5 -58.4(3) . . . . ?
Fe1 C4 C5 C6 -58.4(3) . . . . ?
Fe1 C5 C6 C2 -59.8(3) . . . . ?
Fe1 C7 C8 C9 60.6(3) . . . . ?
Fe1 C7 C11 C10 -59.6(3) . . . . ?
Fe1 C8 C9 C10 59.7(3) . . . . ?
Fe1 C9 C10 C11 59.7(3) . . . . ?
Fe1 C10 C11 C7 59.4(3) . . . . ?
Fe2 C12 C13 C14 60.1(3) . . . . ?
Fe2 C12 C16 C15 -60.3(3) . . . . ?
Fe2 C13 C14 C15 59.2(3) . . . . ?
Fe2 C14 C15 C16 58.3(3) . . . . ?
Fe2 C15 C16 C12 59.3(3) . . . . ?
Fe2 C17 C18 C19 -58.8(3) . . . . ?
Fe2 C17 C21 C20 59.9(3) . . . . ?
Fe2 C18 C19 C20 -59.6(3) . . . . ?
Fe2 C19 C20 C21 -59.8(3) . . . . ?
Fe2 C20 C21 C17 -60.2(3) . . . . ?
O3 C25 C26 C27 -178.5(3) . . . . ?
C1 C2 C3 Fe1 -110.7(4) . . . . ?
C1 C2 C3 C4 -170.9(4) . . . . ?
C1 C2 C6 Fe1 110.7(4) . . . . ?
C1 C2 C6 C5 171.4(4) . . . . ?
C1 C12 C13 Fe2 104.4(4) . . . . ?
C1 C12 C13 C14 164.5(4) . . . . ?
C1 C12 C16 Fe2 -103.1(4) . . . . ?
C1 C12 C16 C15 -163.4(4) . . . . ?
C1 C22 C23 C24 -179.5(4) . . . . ?
C1 C22 C27 C26 178.4(4) . . . . ?
C2 C1 C12 Fe2 -75.7(4) . . . . ?
C2 C1 C12 C13 -154.8(4) . . . . ?
C2 C1 C12 C16 5.3(7) . . . . ?
C2 C1 C22 C23 46.3(5) . . . . ?
C2 C1 C22 C27 -132.8(4) . . . . ?
C2 C3 C4 Fe1 59.2(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C6 Fe1 -59.9(3) . . . . ?
C3 C2 C6 C5 0.8(4) . . . . ?
C3 C4 C5 Fe1 58.2(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 Fe1 59.5(3) . . . . ?
C4 C5 C6 C2 -0.3(5) . . . . ?
C6 C2 C3 Fe1 59.3(3) . . . . ?
C6 C2 C3 C4 -0.9(4) . . . . ?
C7 C8 C9 Fe1 -60.8(3) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C7 C11 Fe1 58.6(3) . . . . ?
C8 C7 C11 C10 -1.0(5) . . . . ?
C8 C9 C10 Fe1 -59.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 Fe1 -59.1(3) . . . . ?
C9 C10 C11 C7 0.3(5) . . . . ?
C11 C7 C8 Fe1 -59.3(3) . . . . ?
C11 C7 C8 C9 1.3(5) . . . . ?
C12 C1 C2 Fe1 -77.5(4) . . . . ?
C12 C1 C2 C3 8.5(7) . . . . ?
C12 C1 C2 C6 -159.9(4) . . . . ?
C12 C1 C22 C23 -133.5(4) . . . . ?
C12 C1 C22 C27 47.4(5) . . . . ?
C12 C13 C14 Fe2 -59.4(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C12 C16 Fe2 59.4(3) . . . . ?
C13 C12 C16 C15 -0.9(5) . . . . ?
C13 C14 C15 Fe2 -58.6(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 Fe2 -58.6(3) . . . . ?
C14 C15 C16 C12 0.8(5) . . . . ?
C16 C12 C13 Fe2 -59.5(3) . . . . ?
C16 C12 C13 C14 0.7(5) . . . . ?
C17 C18 C19 Fe2 58.6(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C17 C21 Fe2 -60.5(3) . . . . ?
C18 C17 C21 C20 -0.6(5) . . . . ?
C18 C19 C20 Fe2 60.4(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 Fe2 60.2(3) . . . . ?
C19 C20 C21 C17 0.0(5) . . . . ?
C21 C17 C18 Fe2 59.8(3) . . . . ?
C21 C17 C18 C19 1.0(5) . . . . ?
C22 C1 C2 Fe1 102.7(4) . . . . ?
C22 C1 C2 C3 -171.3(4) . . . . ?
C22 C1 C2 C6 20.3(6) . . . . ?
C22 C1 C12 Fe2 104.1(3) . . . . ?
C22 C1 C12 C13 25.0(5) . . . . ?
C22 C1 C12 C16 -174.9(4) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C23 C22 C27 C26 -0.7(6) . . . . ?
C23 C24 C25 O3 177.6(4) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
C24 C25 C26 C27 2.5(6) . . . . ?
C25 C26 C27 C22 -0.3(6) . . . . ?
C27 C22 C23 C24 -0.4(6) . . . . ?
C28 O3 C25 C24 -1.9(5) . . . . ?
C28 O3 C25 C26 179.2(4) . . . . ?
C29 C30 C31 C32 -9(3) . . . . ?
C29 C30 C31 C35 169.9(17) . . . . ?
C29 C30A C31A C32A 5(3) . . . . ?
C29 C30A C31A C35A -174.2(16) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C37 C38 C39 C43 -178.8(4) . . . . ?
C38 C37 C42 C41 -2.3(5) . . . . ?
C38 C37 B1 O1 60.4(4) . . . . ?
C38 C37 B1 C29 -54.9(4) . . . . ?
C38 C37 B1 C45 -178.9(3) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C38 C39 C43 F16 -24.9(6) . . . . ?
C38 C39 C43 F17 93.7(4) . . . . ?
C38 C39 C43 F18 -148.6(4) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C39 C40 C41 C44 176.6(3) . . . . ?
C40 C39 C43 F16 155.9(4) . . . . ?
C40 C39 C43 F17 -85.5(5) . . . . ?
C40 C39 C43 F18 32.2(5) . . . . ?
C40 C41 C42 C37 2.7(5) . . . . ?
C40 C41 C44 F13 135.4(3) . . . . ?
C40 C41 C44 F14 -106.0(4) . . . . ?
C40 C41 C44 F15 13.5(5) . . . . ?
C42 C37 C38 C39 0.8(5) . . . . ?
C42 C37 B1 O1 -113.4(4) . . . . ?
C42 C37 B1 C29 131.2(3) . . . . ?
C42 C37 B1 C45 7.2(5) . . . . ?
C42 C41 C44 F13 -46.6(4) . . . . ?
C42 C41 C44 F14 72.0(4) . . . . ?
C42 C41 C44 F15 -168.6(3) . . . . ?
C43 C39 C40 C41 179.0(4) . . . . ?
C44 C41 C42 C37 -175.3(3) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C45 C46 C47 C51 -177.9(4) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
C46 C45 B1 O1 -1.9(5) . . . . ?
C46 C45 B1 C29 111.6(4) . . . . ?
C46 C45 B1 C37 -121.3(4) . . . . ?
C46 C47 C48 C49 1.8(6) . . . . ?
C46 C47 C51 F10 -154.0(4) . . . . ?
C46 C47 C51 F11 86.6(5) . . . . ?
C46 C47 C51 F12 -32.4(5) . . . . ?
C47 C48 C49 C50 -1.2(6) . . . . ?
C47 C48 C49 C52 177.6(4) . . . . ?
C48 C47 C51 F10 29.6(5) . . . . ?
C48 C47 C51 F11 -89.8(4) . . . . ?
C48 C47 C51 F12 151.1(4) . . . . ?
C48 C49 C50 C45 0.2(6) . . . . ?
C48 C49 C52 F7 129.8(9) . . . . ?
C48 C49 C52 F8 -111.0(6) . . . . ?
C48 C49 C52 F9 0.1(9) . . . . ?
C48 C49 C52 F7A 76.7(12) . . . . ?
C48 C49 C52 F8A -172.2(14) . . . . ?
C48 C49 C52 F9A -27.4(12) . . . . ?
C50 C45 C46 C47 0.5(5) . . . . ?
C50 C45 B1 O1 -177.5(3) . . . . ?
C50 C45 B1 C29 -64.0(4) . . . . ?
C50 C45 B1 C37 63.0(5) . . . . ?
C50 C49 C52 F7 -51.4(10) . . . . ?
C50 C49 C52 F8 67.8(7) . . . . ?
C50 C49 C52 F9 179.0(7) . . . . ?
C50 C49 C52 F7A -104.5(11) . . . . ?
C50 C49 C52 F8A 6.7(15) . . . . ?
C50 C49 C52 F9A 151.4(11) . . . . ?
C51 C47 C48 C49 178.3(4) . . . . ?
C52 C49 C50 C45 -178.6(4) . . . . ?
B1 C29 C30 C31 -175.0(16) . . . . ?
B1 C29 C34 C33 176.1(10) . . . . ?
B1 C29 C30A C31A -172.9(14) . . . . ?
B1 C29 C34A C33A 175.7(9) . . . . ?
B1 C37 C38 C39 -173.6(3) . . . . ?
B1 C37 C42 C41 171.7(3) . . . . ?
B1 C45 C46 C47 -175.3(4) . . . . ?
B1 C45 C50 C49 176.2(4) . . . . ?
C30 C29 B1 O1 -144.5(13) . . . . ?
C30 C29 B1 C37 -28.3(14) . . . . ?
C30 C29 B1 C45 99.6(13) . . . . ?
C30 C29 C34 C33 -14(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C30 C31 C35 F1 30(2) . . . . ?
C30 C31 C35 F2 148.4(19) . . . . ?
C30 C31 C35 F3 -91(2) . . . . ?
C31 C32 C33 C34 0.9(18) . . . . ?
C31 C32 C33 C36 178.8(13) . . . . ?
C32 C31 C35 F1 -151.3(13) . . . . ?
C32 C31 C35 F2 -32.8(17) . . . . ?
C32 C31 C35 F3 87.6(16) . . . . ?
C32 C33 C34 C29 6(2) . . . . ?
C32 C33 C36 F4 28.5(13) . . . . ?
C32 C33 C36 F5 -90.2(14) . . . . ?
C32 C33 C36 F6 145.1(15) . . . . ?
C34 C29 B1 O1 25.0(9) . . . . ?
C34 C29 B1 C37 141.1(8) . . . . ?
C34 C29 B1 C45 -91.0(9) . . . . ?
C34 C29 C30 C31 14(3) . . . . ?
C34 C33 C36 F4 -153.6(11) . . . . ?
C34 C33 C36 F5 87.7(15) . . . . ?
C34 C33 C36 F6 -36.9(19) . . . . ?
C35 C31 C32 C33 -178.4(12) . . . . ?
C36 C33 C34 C29 -171.5(11) . . . . ?
C30A C29 B1 O1 -159.4(12) . . . . ?
C30A C29 B1 C37 -43.3(13) . . . . ?
C30A C29 B1 C45 84.6(12) . . . . ?
C30A C29 C34A C33A 14.3(18) . . . . ?
C30A C31A C32A C33A 1(2) . . . . ?
C30A C31A C35A F1A 51(2) . . . . ?
C30A C31A C35A F2A 176.0(16) . . . . ?
C30A C31A C35A F3A -65.4(18) . . . . ?
C31A C32A C33A C34A 0.5(17) . . . . ?
C31A C32A C33A C36A -179.2(12) . . . . ?
C32A C31A C35A F1A -128.8(15) . . . . ?
C32A C31A C35A F2A -4(2) . . . . ?
C32A C31A C35A F3A 115.0(15) . . . . ?
C32A C33A C34A C29 -8.4(17) . . . . ?
C32A C33A C36A F4A -8.0(15) . . . . ?
C32A C33A C36A F5A -127.0(10) . . . . ?
C32A C33A C36A F6A 114.2(13) . . . . ?
C34A C29 B1 O1 40.6(8) . . . . ?
C34A C29 B1 C37 156.8(7) . . . . ?
C34A C29 B1 C45 -75.3(8) . . . . ?
C34A C29 C30A C31A -13(2) . . . . ?
C34A C33A C36A F4A 172.3(11) . . . . ?
C34A C33A C36A F5A 53.2(13) . . . . ?
C34A C33A C36A F6A -65.5(15) . . . . ?
C35A C31A C32A C33A -179.4(13) . . . . ?
C36A C33A C34A C29 171.3(11) . . . . ?
C53 C54 C55 C56 -2.9(6) . . . . ?
C53 C54 C55 C59 -179.6(4) . . . . ?
C54 C53 C58 C57 0.4(5) . . . . ?
C54 C53 B2 O2 -133.5(3) . . . . ?
C54 C53 B2 C61 -16.8(5) . . . . ?
C54 C53 B2 C69 111.7(4) . . . . ?
C54 C55 C56 C57 2.3(6) . . . . ?
C54 C55 C59 F19 -32.9(14) . . . . ?
C54 C55 C59 F20 75.2(16) . . . . ?
C54 C55 C59 F21 -158.4(17) . . . . ?
C54 C55 C59 F19A -95.2(6) . . . . ?
C54 C55 C59 F20A 28.3(8) . . . . ?
C54 C55 C59 F21A 151.7(5) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C55 C56 C57 C60 -178.9(4) . . . . ?
C56 C55 C59 F19 150.3(13) . . . . ?
C56 C55 C59 F20 -101.6(16) . . . . ?
C56 C55 C59 F21 24.8(18) . . . . ?
C56 C55 C59 F19A 88.0(6) . . . . ?
C56 C55 C59 F20A -148.5(7) . . . . ?
C56 C55 C59 F21A -25.1(7) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C56 C57 C60 F22 115.1(8) . . . . ?
C56 C57 C60 F23 -115.2(13) . . . . ?
C56 C57 C60 F24 1.3(9) . . . . ?
C56 C57 C60 F22A 97.3(14) . . . . ?
C56 C57 C60 F23A -157.8(9) . . . . ?
C56 C57 C60 F24A -41.9(17) . . . . ?
C58 C53 C54 C55 1.5(5) . . . . ?
C58 C53 B2 O2 46.8(4) . . . . ?
C58 C53 B2 C61 163.5(3) . . . . ?
C58 C53 B2 C69 -67.9(4) . . . . ?
C58 C57 C60 F22 -63.4(9) . . . . ?
C58 C57 C60 F23 66.4(14) . . . . ?
C58 C57 C60 F24 -177.2(7) . . . . ?
C58 C57 C60 F22A -81.2(14) . . . . ?
C58 C57 C60 F23A 23.8(11) . . . . ?
C58 C57 C60 F24A 139.7(17) . . . . ?
C59 C55 C56 C57 179.1(4) . . . . ?
C60 C57 C58 C53 177.6(4) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C61 C62 C63 C67 -177.7(3) . . . . ?
C62 C61 C66 C65 0.6(5) . . . . ?
C62 C61 B2 O2 -113.3(4) . . . . ?
C62 C61 B2 C53 132.8(4) . . . . ?
C62 C61 B2 C69 6.8(5) . . . . ?
C62 C63 C64 C65 0.0(5) . . . . ?
C62 C63 C67 F31 -163.1(3) . . . . ?
C62 C63 C67 F32 78.7(4) . . . . ?
C62 C63 C67 F33 -40.9(5) . . . . ?
C63 C64 C65 C66 0.9(5) . . . . ?
C63 C64 C65 C68 179.5(3) . . . . ?
C64 C63 C67 F31 19.8(5) . . . . ?
C64 C63 C67 F32 -98.3(4) . . . . ?
C64 C63 C67 F33 142.1(4) . . . . ?
C64 C65 C66 C61 -1.3(6) . . . . ?
C64 C65 C68 F34 159.1(4) . . . . ?
C64 C65 C68 F35 -80.9(4) . . . . ?
C64 C65 C68 F36 37.2(5) . . . . ?
C66 C61 C62 C63 0.3(5) . . . . ?
C66 C61 B2 O2 61.5(4) . . . . ?
C66 C61 B2 C53 -52.4(4) . . . . ?
C66 C61 B2 C69 -178.4(3) . . . . ?
C66 C65 C68 F34 -22.3(5) . . . . ?
C66 C65 C68 F35 97.6(4) . . . . ?
C66 C65 C68 F36 -144.2(3) . . . . ?
C67 C63 C64 C65 177.0(3) . . . . ?
C68 C65 C66 C61 -179.8(3) . . . . ?
C69 C70 C71 C72 -1.3(6) . . . . ?
C69 C70 C71 C75 -178.9(4) . . . . ?
C70 C69 C74 C73 1.5(5) . . . . ?
C70 C69 B2 O2 -10.6(5) . . . . ?
C70 C69 B2 C53 100.5(4) . . . . ?
C70 C69 B2 C61 -130.3(4) . . . . ?
C70 C71 C72 C73 1.7(6) . . . . ?
C70 C71 C75 F28 -36.7(6) . . . . ?
C70 C71 C75 F29 86.0(5) . . . . ?
C70 C71 C75 F30 -154.3(4) . . . . ?
C71 C72 C73 C74 -0.5(6) . . . . ?
C71 C72 C73 C76 180.0(4) . . . . ?
C72 C71 C75 F28 145.7(4) . . . . ?
C72 C71 C75 F29 -91.6(5) . . . . ?
C72 C71 C75 F30 28.1(5) . . . . ?
C72 C73 C74 C69 -1.1(6) . . . . ?
C72 C73 C76 F25 65.8(5) . . . . ?
C72 C73 C76 F26 -49.9(6) . . . . ?
C72 C73 C76 F27 -172.7(4) . . . . ?
C74 C69 C70 C71 -0.3(5) . . . . ?
C74 C69 B2 O2 172.0(3) . . . . ?
C74 C69 B2 C53 -76.9(4) . . . . ?
C74 C69 B2 C61 52.3(4) . . . . ?
C74 C73 C76 F25 -113.7(5) . . . . ?
C74 C73 C76 F26 130.6(5) . . . . ?
C74 C73 C76 F27 7.9(7) . . . . ?
C75 C71 C72 C73 179.3(4) . . . . ?
C76 C73 C74 C69 178.4(4) . . . . ?
B2 C53 C54 C55 -178.2(3) . . . . ?
B2 C53 C58 C57 -180.0(3) . . . . ?
B2 C61 C62 C63 175.2(3) . . . . ?
B2 C61 C66 C65 -174.6(3) . . . . ?
B2 C69 C70 C71 -177.8(3) . . . . ?
B2 C69 C74 C73 179.1(3) . . . . ?
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 0.000 849.3 262.1 '6 CH2Cl2'
