#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314450.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_4314450
loop_
_publ_author_name
'Alexander E. J. Broomsgrove'
'David A. Addy'
'Angela Di Paolo'
'Ian R. Morgan'
'Christopher Bresner'
'Victoria Chislett'
'Ian A. Fallis'
'Amber L. Thompson'
'Dragoslav Vidovic'
'Simon Aldridge'
_publ_contact_author             'Simon Aldridge'
_publ_section_title
;
 Evaluation of Electronics, Electrostatics and Hydrogen Bond Cooperativity
 in the Binding of Cyanide and Fluoride by Lewis Acidic Ferrocenylboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              157
_journal_page_last               173
_journal_paper_doi               10.1021/ic901673u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C19 H11 B1 F10 Fe1'
_chemical_formula_sum            'C19 H11 B F10 Fe'
_chemical_formula_weight         495.94
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-08-15
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 111.3350(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   32.6412(5)
_cell_length_b                   7.5481(1)
_cell_length_c                   23.8131(3)
_cell_measurement_reflns_used    13179
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     5464.97(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82235
_diffrn_reflns_theta_full        26.929
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         5.119
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            dark_intense_orange
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     1294
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000683
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 26.3 38.5 14.5 0.00 -1.91 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3820
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.3820
_reflns_limit_h_max              39
_reflns_limit_h_min              -42
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                3164
_reflns_number_total             12437
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.31
_oxford_diffrn_Wilson_scale      80.83
_oxford_refine_ls_r_factor_ref   0.1267
_oxford_refine_ls_scale          0.11469(12)
_oxford_reflns_number_all        7433
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 5738
_cod_data_source_file            ic901673u_si_002_07.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5464.98(13)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C19 H11 B1 F10 Fe1'
_cod_database_code               4314450
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Fe1 Fe 0.07776(9) 0.6520(3) 0.22025(12) 0.0370 1.0000 Uani . . . . . . .
C2 C 0.0648(5) 0.9167(16) 0.2334(8) 0.0425(6) 0.5000 Uiso D . . 1 1 . .
C3 C 0.0280(6) 0.806(2) 0.2271(8) 0.0425(6) 0.5000 Uiso D . . 1 1 . .
C4 C 0.0152(4) 0.7196(15) 0.1700(9) 0.0425(6) 0.5000 Uiso D . . 1 1 . .
C5 C 0.0443(6) 0.7777(19) 0.1409(7) 0.0425(6) 0.5000 Uiso D . . 1 1 . .
C6 C 0.0747(5) 0.8996(17) 0.1801(10) 0.0425(6) 0.5000 Uiso D . . 1 1 . .
C7 C 0.1207(5) 0.5404(19) 0.2986(4) 0.0365(5) 1.0000 Uiso D . . 2 . . .
C8 C 0.1420(4) 0.5888(17) 0.2577(5) 0.0365(5) 1.0000 Uiso D . . 2 . . .
C9 C 0.1227(5) 0.490(2) 0.2037(5) 0.0365(5) 1.0000 Uiso D . . 2 . . .
C10 C 0.0879(4) 0.3868(18) 0.2094(5) 0.0365(5) 1.0000 Uiso D . . 2 . . .
C11 C 0.0863(4) 0.4183(18) 0.2677(5) 0.0365(5) 1.0000 Uiso D . . 2 . . .
B12 B 0.1320(5) 0.607(2) 0.3629(5) 0.035(4) 1.0000 Uiso D . . . . . .
F13 F 0.1624(3) 0.7327(12) 0.3860(5) 0.048(2) 1.0000 Uiso D . . . . . .
C14 C 0.1112(4) 0.5128(14) 0.4090(6) 0.0356(5) 1.0000 Uiso D . . 3 . . .
C15 C 0.1277(3) 0.3485(11) 0.4331(5) 0.0356(5) 1.0000 Uiso D U . 3 . . .
C16 C 0.1636(2) 0.2572(8) 0.4201(3) 0.045(2) 1.0000 Uiso D U . . . . .
F17 F 0.1880(3) 0.1550(12) 0.4649(4) 0.0636 1.0000 Uani D U . . . . .
F18 F 0.1911(3) 0.3698(11) 0.4083(4) 0.0530 1.0000 Uani D U . . . . .
F19 F 0.1475(3) 0.1513(12) 0.3716(4) 0.0634 1.0000 Uani D U . . . . .
C20 C 0.1108(4) 0.2596(13) 0.4717(6) 0.0356(5) 1.0000 Uiso D . . 3 . . .
C21 C 0.0763(3) 0.3340(11) 0.4847(5) 0.0356(5) 1.0000 Uiso D U . 3 . . .
C22 C 0.0577(2) 0.2450(8) 0.5264(3) 0.046(2) 1.0000 Uiso D U . . . . .
F23 F 0.0783(3) 0.0976(11) 0.5497(4) 0.0630 1.0000 Uani D U . . . . .
F24 F 0.0589(4) 0.3461(12) 0.5720(4) 0.0822 1.0000 Uani D U . . . . .
F25 F 0.0154(3) 0.2008(13) 0.4978(5) 0.0711 1.0000 Uani D U . . . . .
C26 C 0.0598(4) 0.4991(14) 0.4611(7) 0.0356(5) 1.0000 Uiso D . . 3 . . .
C27 C 0.0772(3) 0.5877(10) 0.4233(5) 0.0356(5) 1.0000 Uiso D U . 3 . . .
C28 C 0.0566(2) 0.7595(8) 0.3986(3) 0.047(2) 1.0000 Uiso D U . . . . .
F29 F 0.0812(3) 0.8575(11) 0.3772(5) 0.0680 1.0000 Uani D U . . . . .
F30 F 0.0183(3) 0.7416(13) 0.3547(5) 0.0868 1.0000 Uani D U . . . . .
F31 F 0.0494(4) 0.8579(12) 0.4410(5) 0.0783 1.0000 Uani D U . . . . .
Fe101 Fe 0.41106(9) 0.6530(3) 0.22017(12) 0.0380 1.0000 Uani . . . . . . .
C102 C 0.3846(7) 0.879(2) 0.2355(8) 0.0516(6) 0.5000 Uiso D . . 4 1 . .
C103 C 0.3495(6) 0.758(2) 0.2081(11) 0.0516(6) 0.5000 Uiso D . . 4 1 . .
C104 C 0.3502(6) 0.7104(18) 0.1504(10) 0.0516(6) 0.5000 Uiso D . . 4 1 . .
C105 C 0.3856(7) 0.803(2) 0.1419(9) 0.0516(6) 0.5000 Uiso D . . 4 1 . .
C106 C 0.4070(5) 0.9072(18) 0.1946(11) 0.0516(6) 0.5000 Uiso D . . 4 1 . .
C107 C 0.4536(5) 0.543(2) 0.2978(5) 0.0456(5) 1.0000 Uiso D . . 5 . . .
C108 C 0.4761(5) 0.584(2) 0.2579(6) 0.0456(5) 1.0000 Uiso D . . 5 . . .
C109 C 0.4553(5) 0.491(2) 0.2029(5) 0.0456(5) 1.0000 Uiso D . . 5 . . .
C110 C 0.4207(5) 0.387(2) 0.2089(5) 0.0456(5) 1.0000 Uiso D . . 5 . . .
C111 C 0.4194(5) 0.419(2) 0.2674(6) 0.0456(5) 1.0000 Uiso D . . 5 . . .
B112 B 0.4654(6) 0.607(2) 0.3630(5) 0.037(4) 1.0000 Uiso D . . . . . .
F113 F 0.4952(3) 0.7349(13) 0.3861(5) 0.049(2) 1.0000 Uiso D . . . . . .
C114 C 0.4442(5) 0.5120(15) 0.4086(7) 0.0446(5) 1.0000 Uiso D . . 6 . . .
C115 C 0.4609(3) 0.3479(12) 0.4333(5) 0.0446(5) 1.0000 Uiso D U . 6 . . .
C116 C 0.4970(2) 0.2583(7) 0.4204(3) 0.042(2) 1.0000 Uiso D U . . . . .
F117 F 0.5215(3) 0.1560(12) 0.4654(4) 0.0625 1.0000 Uani D U . . . . .
F118 F 0.5240(3) 0.3709(11) 0.4090(4) 0.0498 1.0000 Uani D U . . . . .
F119 F 0.4811(3) 0.1520(11) 0.3715(4) 0.0549 1.0000 Uani D U . . . . .
C120 C 0.4439(5) 0.2584(14) 0.4712(7) 0.0446(5) 1.0000 Uiso D . . 6 . . .
C121 C 0.4100(4) 0.3347(12) 0.4855(5) 0.0446(5) 1.0000 Uiso D U . 6 . . .
C122 C 0.3911(2) 0.2453(8) 0.5266(3) 0.046(2) 1.0000 Uiso D U . . . . .
F123 F 0.4116(3) 0.0961(11) 0.5498(5) 0.0644 1.0000 Uani D U . . . . .
F124 F 0.3923(4) 0.3456(13) 0.5724(5) 0.0861 1.0000 Uani D U . . . . .
F125 F 0.3488(3) 0.2024(15) 0.4976(5) 0.0827 1.0000 Uani D U . . . . .
C126 C 0.3931(4) 0.4986(15) 0.4615(7) 0.0446(5) 1.0000 Uiso D . . 6 . . .
C127 C 0.4106(4) 0.5880(11) 0.4238(5) 0.0446(5) 1.0000 Uiso D U . 6 . . .
C128 C 0.3902(2) 0.7603(8) 0.3988(3) 0.052(2) 1.0000 Uiso D U . . . . .
F129 F 0.4152(4) 0.8579(12) 0.3776(5) 0.0675 1.0000 Uani D U . . . . .
F130 F 0.3518(3) 0.7426(15) 0.3543(5) 0.0872 1.0000 Uani D U . . . . .
F131 F 0.3828(4) 0.8591(13) 0.4408(5) 0.0821 1.0000 Uani D U . . . . .
Fe201 Fe 0.25555(9) 0.1529(3) 0.27983(12) 0.0370 1.0000 Uani . . . . . . .
C202 C 0.2691(6) 0.4219(18) 0.2659(8) 0.0436(6) 0.5000 Uiso D . . 7 1 . .
C203 C 0.3054(6) 0.308(2) 0.2730(9) 0.0436(6) 0.5000 Uiso D . . 7 1 . .
C204 C 0.3165(5) 0.2190(17) 0.3295(10) 0.0436(6) 0.5000 Uiso D . . 7 1 . .
C205 C 0.2871(6) 0.279(2) 0.3575(7) 0.0436(6) 0.5000 Uiso D . . 7 1 . .
C206 C 0.2575(5) 0.4031(19) 0.3180(10) 0.0436(6) 0.5000 Uiso D . . 7 1 . .
C207 C 0.2128(5) 0.0405(19) 0.2023(4) 0.0377(5) 1.0000 Uiso D . . 8 . . .
C208 C 0.1911(4) 0.0856(18) 0.2430(5) 0.0377(5) 1.0000 Uiso D . . 8 . . .
C209 C 0.2112(4) -0.0120(19) 0.2973(5) 0.0377(5) 1.0000 Uiso D . . 8 . . .
C210 C 0.2465(4) -0.1120(19) 0.2916(5) 0.0377(5) 1.0000 Uiso D . . 8 . . .
C211 C 0.2475(4) -0.0809(19) 0.2331(5) 0.0377(5) 1.0000 Uiso D . . 8 . . .
B212 B 0.2012(6) 0.105(2) 0.1374(5) 0.039(4) 1.0000 Uiso D . . . . . .
F213 F 0.1719(3) 0.2353(13) 0.1142(5) 0.049(2) 1.0000 Uiso D . . . . . .
C214 C 0.2224(4) 0.0108(15) 0.0919(6) 0.0367(5) 1.0000 Uiso D . . 9 . . .
C215 C 0.2057(3) -0.1524(11) 0.0669(5) 0.0367(5) 1.0000 Uiso D U . 9 . . .
C216 C 0.1697(2) -0.2427(8) 0.0799(3) 0.047(2) 1.0000 Uiso D U . . . . .
F217 F 0.1451(3) -0.3450(12) 0.0349(4) 0.0650 1.0000 Uani D U . . . . .
F218 F 0.1425(3) -0.1301(12) 0.0915(4) 0.0564 1.0000 Uani D U . . . . .
F219 F 0.1856(3) -0.3486(11) 0.1284(4) 0.0552 1.0000 Uani D U . . . . .
C220 C 0.2226(4) -0.2407(13) 0.0283(7) 0.0367(5) 1.0000 Uiso D . . 9 . . .
C221 C 0.2570(3) -0.1656(11) 0.0152(5) 0.0367(5) 1.0000 Uiso D U . 9 . . .
C222 C 0.2759(2) -0.2550(8) -0.0263(3) 0.046(2) 1.0000 Uiso D U . . . . .
F223 F 0.2554(3) -0.4048(10) -0.0493(4) 0.0586 1.0000 Uani D U . . . . .
F224 F 0.2744(4) -0.1543(12) -0.0724(4) 0.0818 1.0000 Uani D U . . . . .
F225 F 0.3180(3) -0.2972(14) 0.0024(5) 0.0784 1.0000 Uani D U . . . . .
C226 C 0.2741(4) -0.0021(14) 0.0400(6) 0.0367(5) 1.0000 Uiso D . . 9 . . .
C227 C 0.2560(3) 0.0881(10) 0.0766(5) 0.0367(5) 1.0000 Uiso D U . 9 . . .
C228 C 0.2766(2) 0.2603(7) 0.1014(3) 0.054(2) 1.0000 Uiso D U . . . . .
F229 F 0.2518(3) 0.3588(11) 0.1225(5) 0.0674 1.0000 Uani D U . . . . .
F230 F 0.3148(3) 0.2422(12) 0.1458(5) 0.0823 1.0000 Uani D U . . . . .
F231 F 0.2841(4) 0.3585(12) 0.0591(4) 0.0792 1.0000 Uani D U . . . . .
C302 C 0.0524(6) 0.8829(18) 0.2359(7) 0.0425(6) 0.5000 Uiso D . . 1 2 . .
C303 C 0.0170(5) 0.7630(19) 0.2083(9) 0.0425(6) 0.5000 Uiso D . . 1 2 . .
C304 C 0.0178(5) 0.7147(15) 0.1508(8) 0.0425(6) 0.5000 Uiso D . . 1 2 . .
C305 C 0.0539(6) 0.804(2) 0.1429(8) 0.0425(6) 0.5000 Uiso D . . 1 2 . .
C306 C 0.0752(4) 0.9083(16) 0.1955(10) 0.0425(6) 0.5000 Uiso D . . 1 2 . .
C402 C 0.3972(9) 0.919(3) 0.2314(14) 0.0516(6) 0.5000 Uiso . . . 4 2 . .
C403 C 0.3613(9) 0.808(3) 0.2268(14) 0.0516(6) 0.5000 Uiso . . . 4 2 . .
C404 C 0.3494(9) 0.719(3) 0.1714(15) 0.0516(6) 0.5000 Uiso . . . 4 2 . .
C405 C 0.3802(9) 0.789(3) 0.1461(14) 0.0516(6) 0.5000 Uiso . . . 4 2 . .
C406 C 0.4082(9) 0.902(3) 0.1794(14) 0.0516(6) 0.5000 Uiso . . . 4 2 . .
C502 C 0.2826(9) 0.381(3) 0.2612(12) 0.0436(6) 0.5000 Uiso . . . 7 2 . .
C503 C 0.3168(8) 0.255(3) 0.2913(14) 0.0436(6) 0.5000 Uiso . . . 7 2 . .
C504 C 0.3151(8) 0.211(3) 0.3488(13) 0.0436(6) 0.5000 Uiso . . . 7 2 . .
C505 C 0.2788(8) 0.300(3) 0.3606(13) 0.0436(6) 0.5000 Uiso . . . 7 2 . .
C506 C 0.2614(8) 0.405(3) 0.3036(13) 0.0436(6) 0.5000 Uiso . . . 7 2 . .
H21 H 0.0809 0.9844 0.2700 0.0515(6) 0.5000 Uiso R . . 1 1 . .
H31 H 0.0126 0.7888 0.2552 0.0512(6) 0.5000 Uiso R . . 1 1 . .
H41 H -0.0097 0.6379 0.1518 0.0517(6) 0.5000 Uiso R . . 1 1 . .
H51 H 0.0446 0.7423 0.1014 0.0514(6) 0.5000 Uiso R . . 1 1 . .
H61 H 0.1003 0.9566 0.1756 0.0513(6) 0.5000 Uiso R . . 1 1 . .
H81 H 0.1674 0.6714 0.2671 0.0442(5) 1.0000 Uiso R . . 2 . . .
H91 H 0.1303 0.4996 0.1677 0.0438(5) 1.0000 Uiso R . . 2 . . .
H101 H 0.0669 0.3097 0.1787 0.0441(5) 1.0000 Uiso R . . 2 . . .
H111 H 0.0654 0.3650 0.2828 0.0435(5) 1.0000 Uiso R . . 2 . . .
H201 H 0.1224 0.1470 0.4883 0.0425(5) 1.0000 Uiso R . . 3 . . .
H261 H 0.0362 0.5486 0.4692 0.0432(5) 1.0000 Uiso R . . 3 . . .
H1021 H 0.3911 0.9363 0.2745 0.0621(6) 0.5000 Uiso R . . 4 1 . .
H1031 H 0.3296 0.7105 0.2266 0.0625(6) 0.5000 Uiso R . . 4 1 . .
H1041 H 0.3317 0.6216 0.1235 0.0624(6) 0.5000 Uiso R . . 4 1 . .
H1051 H 0.3945 0.7913 0.1069 0.0624(6) 0.5000 Uiso R . . 4 1 . .
H1061 H 0.4318 0.9883 0.2010 0.0625(6) 0.5000 Uiso R . . 4 1 . .
H1081 H 0.5001 0.6699 0.2646 0.0549(5) 1.0000 Uiso R . . 5 . . .
H1091 H 0.4629 0.4983 0.1666 0.0550(5) 1.0000 Uiso R . . 5 . . .
H1101 H 0.3999 0.3142 0.1766 0.0554(5) 1.0000 Uiso R . . 5 . . .
H1111 H 0.3975 0.3761 0.2833 0.0552(5) 1.0000 Uiso R . . 5 . . .
H1201 H 0.4554 0.1490 0.4871 0.0538(5) 1.0000 Uiso R . . 6 . . .
H1261 H 0.3699 0.5474 0.4706 0.0541(5) 1.0000 Uiso R . . 6 . . .
H2021 H 0.2519 0.4923 0.2305 0.0525(6) 0.5000 Uiso R . . 7 1 . .
H2031 H 0.3188 0.2939 0.2423 0.0524(6) 0.5000 Uiso R . . 7 1 . .
H2041 H 0.3410 0.1369 0.3455 0.0526(6) 0.5000 Uiso R . . 7 1 . .
H2051 H 0.2880 0.2405 0.3973 0.0524(6) 0.5000 Uiso R . . 7 1 . .
H2061 H 0.2336 0.4608 0.3264 0.0524(6) 0.5000 Uiso R . . 7 1 . .
H2081 H 0.1663 0.1703 0.2335 0.0451(5) 1.0000 Uiso R . . 8 . . .
H2091 H 0.2020 -0.0102 0.3321 0.0453(5) 1.0000 Uiso R . . 8 . . .
H2101 H 0.2660 -0.1933 0.3228 0.0447(5) 1.0000 Uiso R . . 8 . . .
H2111 H 0.2680 -0.1337 0.2165 0.0456(5) 1.0000 Uiso R . . 8 . . .
H2201 H 0.2108 -0.3512 0.0114 0.0446(5) 1.0000 Uiso R . . 9 . . .
H2261 H 0.2972 0.0474 0.0302 0.0442(5) 1.0000 Uiso R . . 9 . . .
H3021 H 0.0591 0.9337 0.2762 0.0516(6) 0.5000 Uiso R . . 1 2 . .
H3031 H -0.0033 0.7132 0.2264 0.0514(6) 0.5000 Uiso R . . 1 2 . .
H3041 H -0.0014 0.6278 0.1215 0.0517(6) 0.5000 Uiso R . . 1 2 . .
H3051 H 0.0629 0.7996 0.1080 0.0513(6) 0.5000 Uiso R . . 1 2 . .
H3061 H 0.1003 0.9891 0.2034 0.0513(6) 0.5000 Uiso R . . 1 2 . .
H4021 H 0.4139 0.9864 0.2681 0.0626(6) 0.5000 Uiso R . . 4 2 . .
H4031 H 0.3470 0.7909 0.2561 0.0623(6) 0.5000 Uiso R . . 4 2 . .
H4041 H 0.3246 0.6386 0.1530 0.0626(6) 0.5000 Uiso R . . 4 2 . .
H4051 H 0.3800 0.7528 0.1064 0.0622(6) 0.5000 Uiso R . . 4 2 . .
H4061 H 0.4331 0.9597 0.1726 0.0627(6) 0.5000 Uiso R . . 4 2 . .
H5021 H 0.2762 0.4389 0.2222 0.0524(6) 0.5000 Uiso R . . 7 2 . .
H5031 H 0.3375 0.2098 0.2734 0.0526(6) 0.5000 Uiso R . . 7 2 . .
H5041 H 0.3338 0.1208 0.3752 0.0523(6) 0.5000 Uiso R . . 7 2 . .
H5051 H 0.2699 0.2939 0.3954 0.0524(6) 0.5000 Uiso R . . 7 2 . .
H5061 H 0.2365 0.4848 0.2944 0.0525(6) 0.5000 Uiso R . . 7 2 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Fe1 . C3 . 40.3(3) yes
C2 . Fe1 . C4 . 68.3(3) yes
C3 . Fe1 . C4 . 41.0(3) yes
C2 . Fe1 . C5 . 67.9(3) yes
C3 . Fe1 . C5 . 68.7(3) yes
C4 . Fe1 . C5 . 41.3(3) yes
C2 . Fe1 . C6 . 40.0(3) yes
C3 . Fe1 . C6 . 67.9(3) yes
C4 . Fe1 . C6 . 68.5(3) yes
C5 . Fe1 . C6 . 40.4(3) yes
C2 . Fe1 . C7 . 111.3(5) yes
C3 . Fe1 . C7 . 117.2(6) yes
C4 . Fe1 . C7 . 147.9(7) yes
C5 . Fe1 . C7 . 170.6(7) yes
C6 . Fe1 . C7 . 133.2(6) yes
C2 . Fe1 . C8 . 113.3(6) yes
C3 . Fe1 . C8 . 145.7(7) yes
C4 . Fe1 . C8 . 170.6(7) yes
C5 . Fe1 . C8 . 129.9(7) yes
C6 . Fe1 . C8 . 106.5(5) yes
C2 . Fe1 . C9 . 142.7(7) yes
C3 . Fe1 . C9 . 173.4(7) yes
C4 . Fe1 . C9 . 132.4(7) yes
C5 . Fe1 . C9 . 106.2(6) yes
C6 . Fe1 . C9 . 111.3(6) yes
C2 . Fe1 . C10 . 176.6(7) yes
C3 . Fe1 . C10 . 136.6(7) yes
C4 . Fe1 . C10 . 110.2(6) yes
C5 . Fe1 . C10 . 113.1(6) yes
C6 . Fe1 . C10 . 142.8(7) yes
C2 . Fe1 . C11 . 137.0(7) yes
C3 . Fe1 . C11 . 113.2(5) yes
C4 . Fe1 . C11 . 116.6(6) yes
C5 . Fe1 . C11 . 145.8(7) yes
C6 . Fe1 . C11 . 173.8(7) yes
C7 . Fe1 . C8 . 41.1(3) yes
C7 . Fe1 . C9 . 68.4(4) yes
C8 . Fe1 . C9 . 40.9(3) yes
C7 . Fe1 . C10 . 68.2(4) yes
C8 . Fe1 . C10 . 68.7(4) yes
C9 . Fe1 . C10 . 40.5(3) yes
C7 . Fe1 . C11 . 40.7(3) yes
C8 . Fe1 . C11 . 69.0(4) yes
C9 . Fe1 . C11 . 68.4(4) yes
C10 . Fe1 . C11 . 40.5(3) yes
C7 . Fe1 . C8 . 41.1(3) yes
C7 . Fe1 . C9 . 68.4(4) yes
C8 . Fe1 . C9 . 40.9(3) yes
C7 . Fe1 . C10 . 68.2(4) yes
C8 . Fe1 . C10 . 68.7(4) yes
C9 . Fe1 . C10 . 40.5(3) yes
C7 . Fe1 . C11 . 40.7(3) yes
C8 . Fe1 . C11 . 69.0(4) yes
C9 . Fe1 . C11 . 68.4(4) yes
C10 . Fe1 . C11 . 40.5(3) yes
C7 . Fe1 . C302 . 112.0(5) yes
C8 . Fe1 . C302 . 123.5(6) yes
C9 . Fe1 . C302 . 156.5(7) yes
C10 . Fe1 . C302 . 162.9(7) yes
C11 . Fe1 . C302 . 128.4(6) yes
C7 . Fe1 . C303 . 126.2(6) yes
C8 . Fe1 . C303 . 160.9(7) yes
C9 . Fe1 . C303 . 158.0(7) yes
C10 . Fe1 . C303 . 124.3(6) yes
C11 . Fe1 . C303 . 110.7(5) yes
C7 . Fe1 . C304 . 159.1(7) yes
C8 . Fe1 . C304 . 157.1(7) yes
C9 . Fe1 . C304 . 120.5(6) yes
C10 . Fe1 . C304 . 105.4(5) yes
C11 . Fe1 . C304 . 121.7(6) yes
C7 . Fe1 . C305 . 160.8(7) yes
C8 . Fe1 . C305 . 121.4(6) yes
C9 . Fe1 . C305 . 103.0(5) yes
C10 . Fe1 . C305 . 117.0(6) yes
C11 . Fe1 . C305 . 153.8(6) yes
C7 . Fe1 . C306 . 126.8(6) yes
C8 . Fe1 . C306 . 106.4(5) yes
C9 . Fe1 . C306 . 118.1(6) yes
C10 . Fe1 . C306 . 152.6(7) yes
C11 . Fe1 . C306 . 165.1(7) yes
C302 . Fe1 . C303 . 40.7(3) yes
C302 . Fe1 . C304 . 68.0(3) yes
C303 . Fe1 . C304 . 39.9(3) yes
C302 . Fe1 . C305 . 68.8(3) yes
C303 . Fe1 . C305 . 67.8(3) yes
C304 . Fe1 . C305 . 40.0(3) yes
C302 . Fe1 . C306 . 41.4(3) yes
C303 . Fe1 . C306 . 68.7(3) yes
C304 . Fe1 . C306 . 68.1(3) yes
C305 . Fe1 . C306 . 40.8(3) yes
Fe1 . C2 . C3 . 68.4(5) yes
Fe1 . C2 . C6 . 69.9(6) yes
C3 . C2 . C6 . 108.0(5) yes
Fe1 . C2 . H21 . 123.9 no
C3 . C2 . H21 . 123.9 no
C6 . C2 . H21 . 128.0 no
C2 . C3 . Fe1 . 71.3(5) yes
C2 . C3 . C4 . 108.1(5) yes
Fe1 . C3 . C4 . 68.4(5) yes
C2 . C3 . H31 . 128.6 no
Fe1 . C3 . H31 . 126.7 no
C4 . C3 . H31 . 123.3 no
C3 . C4 . Fe1 . 70.7(6) yes
C3 . C4 . C5 . 107.9(5) yes
Fe1 . C4 . C5 . 70.1(6) yes
C3 . C4 . H41 . 127.7 no
Fe1 . C4 . H41 . 126.6 no
C5 . C4 . H41 . 124.4 no
C4 . C5 . Fe1 . 68.6(5) yes
C4 . C5 . C6 . 108.0(5) yes
Fe1 . C5 . C6 . 71.5(5) yes
C4 . C5 . H51 . 128.4 no
Fe1 . C5 . H51 . 124.8 no
C6 . C5 . H51 . 123.6 no
C2 . C6 . Fe1 . 70.2(6) yes
C2 . C6 . C5 . 108.1(5) yes
Fe1 . C6 . C5 . 68.1(5) yes
C2 . C6 . H61 . 122.5 no
Fe1 . C6 . H61 . 123.0 no
C5 . C6 . H61 . 129.2 no
Fe1 . C7 . C8 . 67.7(8) yes
Fe1 . C7 . C11 . 69.5(7) yes
C8 . C7 . C11 . 107.4(5) yes
Fe1 . C7 . B12 . 127.6(12) yes
C8 . C7 . B12 . 126.8(9) yes
C11 . C7 . B12 . 125.9(9) yes
C7 . C8 . Fe1 . 71.2(8) yes
C7 . C8 . C9 . 108.4(5) yes
Fe1 . C8 . C9 . 71.0(8) yes
C7 . C8 . H81 . 125.4 no
Fe1 . C8 . H81 . 126.8 no
C9 . C8 . H81 . 126.1 no
C8 . C9 . Fe1 . 68.1(8) yes
C8 . C9 . C10 . 107.9(5) yes
Fe1 . C9 . C10 . 70.0(8) yes
C8 . C9 . H91 . 125.8 no
Fe1 . C9 . H91 . 123.5 no
C10 . C9 . H91 . 126.1 no
C9 . C10 . Fe1 . 69.5(8) yes
C9 . C10 . C11 . 108.2(5) yes
Fe1 . C10 . C11 . 69.7(8) yes
C9 . C10 . H101 . 127.7 no
Fe1 . C10 . H101 . 124.5 no
C11 . C10 . H101 . 124.0 no
C7 . C11 . C10 . 108.0(5) yes
C7 . C11 . Fe1 . 69.8(7) yes
C10 . C11 . Fe1 . 69.8(8) yes
C7 . C11 . H111 . 127.2 no
C10 . C11 . H111 . 124.9 no
Fe1 . C11 . H111 . 126.0 no
C7 . B12 . F13 . 121.2(9) yes
C7 . B12 . C14 . 121.3(9) yes
F13 . B12 . C14 . 117.2(10) yes
B12 . C14 . C15 . 118.0(9) yes
B12 . C14 . C27 . 123.1(9) yes
C15 . C14 . C27 . 118.9(4) yes
C14 . C15 . C16 . 122.9(5) yes
C14 . C15 . C20 . 120.8(4) yes
C16 . C15 . C20 . 116.3(5) yes
C15 . C16 . F17 . 112.99(8) yes
C15 . C16 . F18 . 112.90(8) yes
F17 . C16 . F18 . 106.63(9) yes
C15 . C16 . F19 . 111.39(8) yes
F17 . C16 . F19 . 106.19(9) yes
F18 . C16 . F19 . 106.25(9) yes
C15 . C20 . C21 . 119.8(4) yes
C15 . C20 . H201 . 120.4 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 121.5(5) yes
C20 . C21 . C26 . 119.8(4) yes
C22 . C21 . C26 . 118.6(5) yes
C21 . C22 . F23 . 113.03(8) yes
C21 . C22 . F24 . 112.89(8) yes
F23 . C22 . F24 . 106.61(9) yes
C21 . C22 . F25 . 111.41(8) yes
F23 . C22 . F25 . 106.15(9) yes
F24 . C22 . F25 . 106.25(9) yes
C21 . C26 . C27 . 120.1(4) yes
C21 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C14 . 120.7(4) yes
C26 . C27 . C28 . 116.3(5) yes
C14 . C27 . C28 . 123.0(5) yes
C27 . C28 . F29 . 113.02(8) yes
C27 . C28 . F30 . 112.87(8) yes
F29 . C28 . F30 . 106.63(9) yes
C27 . C28 . F31 . 111.41(8) yes
F29 . C28 . F31 . 106.14(9) yes
F30 . C28 . F31 . 106.27(9) yes
C102 . Fe101 . C103 . 40.8(3) yes
C102 . Fe101 . C104 . 68.0(3) yes
C103 . Fe101 . C104 . 39.7(3) yes
C102 . Fe101 . C105 . 68.9(3) yes
C103 . Fe101 . C105 . 67.5(3) yes
C104 . Fe101 . C105 . 39.7(3) yes
C102 . Fe101 . C106 . 41.8(3) yes
C103 . Fe101 . C106 . 68.9(3) yes
C104 . Fe101 . C106 . 68.1(3) yes
C105 . Fe101 . C106 . 40.9(3) yes
C102 . Fe101 . C107 . 112.2(6) yes
C103 . Fe101 . C107 . 125.8(7) yes
C104 . Fe101 . C107 . 158.0(8) yes
C105 . Fe101 . C107 . 162.2(8) yes
C106 . Fe101 . C107 . 127.9(7) yes
C102 . Fe101 . C108 . 125.6(7) yes
C103 . Fe101 . C108 . 162.2(8) yes
C104 . Fe101 . C108 . 157.2(8) yes
C105 . Fe101 . C108 . 123.0(7) yes
C106 . Fe101 . C108 . 108.7(6) yes
C102 . Fe101 . C109 . 158.0(9) yes
C103 . Fe101 . C109 . 156.5(8) yes
C104 . Fe101 . C109 . 119.6(7) yes
C105 . Fe101 . C109 . 103.1(6) yes
C106 . Fe101 . C109 . 119.0(7) yes
C102 . Fe101 . C110 . 161.4(9) yes
C103 . Fe101 . C110 . 122.6(7) yes
C104 . Fe101 . C110 . 104.0(6) yes
C105 . Fe101 . C110 . 116.4(7) yes
C106 . Fe101 . C110 . 152.7(8) yes
C102 . Fe101 . C111 . 127.7(7) yes
C103 . Fe101 . C111 . 109.4(6) yes
C104 . Fe101 . C111 . 120.2(7) yes
C105 . Fe101 . C111 . 152.6(8) yes
C106 . Fe101 . C111 . 165.8(8) yes
C107 . Fe101 . C108 . 41.0(3) yes
C107 . Fe101 . C109 . 69.0(4) yes
C108 . Fe101 . C109 . 40.6(3) yes
C107 . Fe101 . C110 . 68.6(4) yes
C108 . Fe101 . C110 . 68.0(4) yes
C109 . Fe101 . C110 . 40.6(3) yes
C107 . Fe101 . C111 . 40.9(3) yes
C108 . Fe101 . C111 . 68.4(4) yes
C109 . Fe101 . C111 . 68.5(4) yes
C110 . Fe101 . C111 . 40.6(3) yes
C107 . Fe101 . C108 . 41.0(3) yes
C107 . Fe101 . C109 . 69.0(4) yes
C108 . Fe101 . C109 . 40.6(3) yes
C107 . Fe101 . C110 . 68.6(4) yes
C108 . Fe101 . C110 . 68.0(4) yes
C109 . Fe101 . C110 . 40.6(3) yes
C107 . Fe101 . C111 . 40.9(3) yes
C108 . Fe101 . C111 . 68.4(4) yes
C109 . Fe101 . C111 . 68.5(4) yes
C110 . Fe101 . C111 . 40.6(3) yes
C107 . Fe101 . C402 . 112.5(8) yes
C108 . Fe101 . C402 . 115.2(9) yes
C109 . Fe101 . C402 . 143.0(10) yes
C110 . Fe101 . C402 . 176.4(10) yes
C111 . Fe101 . C402 . 138.1(10) yes
C107 . Fe101 . C403 . 117.3(9) yes
C108 . Fe101 . C403 . 146.5(10) yes
C109 . Fe101 . C403 . 172.8(10) yes
C110 . Fe101 . C403 . 136.5(10) yes
C111 . Fe101 . C403 . 113.4(9) yes
C107 . Fe101 . C404 . 147.2(11) yes
C108 . Fe101 . C404 . 171.1(11) yes
C109 . Fe101 . C404 . 132.2(11) yes
C110 . Fe101 . C404 . 109.7(9) yes
C111 . Fe101 . C404 . 115.9(9) yes
C107 . Fe101 . C405 . 168.5(11) yes
C108 . Fe101 . C405 . 129.5(10) yes
C109 . Fe101 . C405 . 107.4(10) yes
C110 . Fe101 . C405 . 116.3(10) yes
C111 . Fe101 . C405 . 149.2(11) yes
C107 . Fe101 . C406 . 133.2(9) yes
C108 . Fe101 . C406 . 107.2(8) yes
C109 . Fe101 . C406 . 110.9(9) yes
C110 . Fe101 . C406 . 142.4(10) yes
C111 . Fe101 . C406 . 174.1(9) yes
C402 . Fe101 . C403 . 39.8(11) yes
C402 . Fe101 . C404 . 67.4(11) yes
C403 . Fe101 . C404 . 40.6(12) yes
C402 . Fe101 . C405 . 63.4(11) yes
C403 . Fe101 . C405 . 67.1(11) yes
C404 . Fe101 . C405 . 43.0(12) yes
C402 . Fe101 . C406 . 39.4(12) yes
C403 . Fe101 . C406 . 67.9(11) yes
C404 . Fe101 . C406 . 69.1(10) yes
C405 . Fe101 . C406 . 36.7(12) yes
Fe101 . C102 . C103 . 72.4(6) yes
Fe101 . C102 . C106 . 69.0(6) yes
C103 . C102 . C106 . 108.0(5) yes
Fe101 . C102 . H1021 . 126.3 no
C103 . C102 . H1021 . 125.3 no
C106 . C102 . H1021 . 126.6 no
C102 . C103 . Fe101 . 66.8(6) yes
C102 . C103 . C104 . 108.0(5) yes
Fe101 . C103 . C104 . 71.6(6) yes
C102 . C103 . H1031 . 125.8 no
Fe101 . C103 . H1031 . 124.4 no
C104 . C103 . H1031 . 126.1 no
Fe101 . C104 . C103 . 68.7(6) yes
Fe101 . C104 . C105 . 68.7(6) yes
C103 . C104 . C105 . 108.1(5) yes
Fe101 . C104 . H1041 . 123.8 no
C103 . C104 . H1041 . 125.8 no
C105 . C104 . H1041 . 125.9 no
C104 . C105 . Fe101 . 71.6(6) yes
C104 . C105 . C106 . 107.9(5) yes
Fe101 . C105 . C106 . 66.6(6) yes
C104 . C105 . H1051 . 125.5 no
Fe101 . C105 . H1051 . 124.4 no
C106 . C105 . H1051 . 126.5 no
C105 . C106 . C102 . 108.0(5) yes
C105 . C106 . Fe101 . 72.5(6) yes
C102 . C106 . Fe101 . 69.2(6) yes
C105 . C106 . H1061 . 126.2 no
C102 . C106 . H1061 . 125.7 no
Fe101 . C106 . H1061 . 126.2 no
Fe101 . C107 . C108 . 69.8(8) yes
Fe101 . C107 . C111 . 70.1(8) yes
C108 . C107 . C111 . 107.4(5) yes
Fe101 . C107 . B112 . 128.7(13) yes
C108 . C107 . B112 . 127.0(10) yes
C111 . C107 . B112 . 125.5(10) yes
C107 . C108 . Fe101 . 69.2(9) yes
C107 . C108 . C109 . 108.5(5) yes
Fe101 . C108 . C109 . 69.5(8) yes
C107 . C108 . H1081 . 127.4 no
Fe101 . C108 . H1081 . 122.5 no
C109 . C108 . H1081 . 123.9 no
C108 . C109 . Fe101 . 69.9(9) yes
C108 . C109 . C110 . 107.9(5) yes
Fe101 . C109 . C110 . 70.3(8) yes
C108 . C109 . H1091 . 126.5 no
Fe101 . C109 . H1091 . 124.5 no
C110 . C109 . H1091 . 125.6 no
C109 . C110 . Fe101 . 69.1(8) yes
C109 . C110 . C111 . 108.2(5) yes
Fe101 . C110 . C111 . 69.5(8) yes
C109 . C110 . H1101 . 125.0 no
Fe101 . C110 . H1101 . 123.3 no
C111 . C110 . H1101 . 126.6 no
C107 . C111 . C110 . 108.0(5) yes
C107 . C111 . Fe101 . 69.0(8) yes
C110 . C111 . Fe101 . 69.9(8) yes
C107 . C111 . H1111 . 124.3 no
C110 . C111 . H1111 . 127.4 no
Fe101 . C111 . H1111 . 121.8 no
C107 . B112 . F113 . 121.3(9) yes
C107 . B112 . C114 . 121.3(10) yes
F113 . B112 . C114 . 117.3(10) yes
B112 . C114 . C115 . 118.1(10) yes
B112 . C114 . C127 . 123.4(10) yes
C115 . C114 . C127 . 118.6(4) yes
C114 . C115 . C116 . 122.4(6) yes
C114 . C115 . C120 . 121.1(4) yes
C116 . C115 . C120 . 116.5(6) yes
C115 . C116 . F117 . 112.99(8) yes
C115 . C116 . F118 . 112.89(8) yes
F117 . C116 . F118 . 106.63(9) yes
C115 . C116 . F119 . 111.39(8) yes
F117 . C116 . F119 . 106.19(9) yes
F118 . C116 . F119 . 106.25(9) yes
C115 . C120 . C121 . 119.8(5) yes
C115 . C120 . H1201 . 119.7 no
C121 . C120 . H1201 . 120.4 no
C120 . C121 . C122 . 121.8(6) yes
C120 . C121 . C126 . 119.8(4) yes
C122 . C121 . C126 . 118.4(6) yes
C121 . C122 . F123 . 113.02(8) yes
C121 . C122 . F124 . 112.89(8) yes
F123 . C122 . F124 . 106.62(9) yes
C121 . C122 . F125 . 111.40(8) yes
F123 . C122 . F125 . 106.16(9) yes
F124 . C122 . F125 . 106.25(9) yes
C121 . C126 . C127 . 120.0(5) yes
C121 . C126 . H1261 . 119.2 no
C127 . C126 . H1261 . 120.8 no
C114 . C127 . C126 . 120.7(4) yes
C114 . C127 . C128 . 122.3(6) yes
C126 . C127 . C128 . 116.9(6) yes
C127 . C128 . F129 . 113.01(8) yes
C127 . C128 . F130 . 112.88(8) yes
F129 . C128 . F130 . 106.64(9) yes
C127 . C128 . F131 . 111.40(8) yes
F129 . C128 . F131 . 106.15(9) yes
F130 . C128 . F131 . 106.26(9) yes
C202 . Fe201 . C203 . 39.8(3) yes
C202 . Fe201 . C204 . 68.4(3) yes
C203 . Fe201 . C204 . 41.4(3) yes
C202 . Fe201 . C205 . 67.9(3) yes
C203 . Fe201 . C205 . 69.3(3) yes
C204 . Fe201 . C205 . 42.1(3) yes
C202 . Fe201 . C206 . 39.6(3) yes
C203 . Fe201 . C206 . 67.7(3) yes
C204 . Fe201 . C206 . 69.3(3) yes
C205 . Fe201 . C206 . 40.8(3) yes
C202 . Fe201 . C207 . 111.5(5) yes
C203 . Fe201 . C207 . 117.6(6) yes
C204 . Fe201 . C207 . 148.4(7) yes
C205 . Fe201 . C207 . 169.2(7) yes
C206 . Fe201 . C207 . 132.1(6) yes
C202 . Fe201 . C208 . 114.4(6) yes
C203 . Fe201 . C208 . 146.6(8) yes
C204 . Fe201 . C208 . 169.7(8) yes
C205 . Fe201 . C208 . 128.5(7) yes
C206 . Fe201 . C208 . 106.1(5) yes
C202 . Fe201 . C209 . 143.8(7) yes
C203 . Fe201 . C209 . 172.7(7) yes
C204 . Fe201 . C209 . 131.3(7) yes
C205 . Fe201 . C209 . 105.3(6) yes
C206 . Fe201 . C209 . 111.7(6) yes
C202 . Fe201 . C210 . 175.7(7) yes
C203 . Fe201 . C210 . 136.1(7) yes
C204 . Fe201 . C210 . 109.2(6) yes
C205 . Fe201 . C210 . 112.8(6) yes
C206 . Fe201 . C210 . 143.5(7) yes
C202 . Fe201 . C211 . 136.8(7) yes
C203 . Fe201 . C211 . 113.2(6) yes
C204 . Fe201 . C211 . 116.4(6) yes
C205 . Fe201 . C211 . 146.3(7) yes
C206 . Fe201 . C211 . 172.9(7) yes
C207 . Fe201 . C208 . 41.2(3) yes
C207 . Fe201 . C209 . 68.5(4) yes
C208 . Fe201 . C209 . 40.7(3) yes
C207 . Fe201 . C210 . 68.6(4) yes
C208 . Fe201 . C210 . 68.7(4) yes
C209 . Fe201 . C210 . 40.4(3) yes
C207 . Fe201 . C211 . 40.9(3) yes
C208 . Fe201 . C211 . 69.0(4) yes
C209 . Fe201 . C211 . 68.3(4) yes
C210 . Fe201 . C211 . 40.6(3) yes
C207 . Fe201 . C208 . 41.2(3) yes
C207 . Fe201 . C209 . 68.5(4) yes
C208 . Fe201 . C209 . 40.7(3) yes
C207 . Fe201 . C210 . 68.6(4) yes
C208 . Fe201 . C210 . 68.7(4) yes
C209 . Fe201 . C210 . 40.4(3) yes
C207 . Fe201 . C211 . 40.9(3) yes
C208 . Fe201 . C211 . 69.0(4) yes
C209 . Fe201 . C211 . 68.3(4) yes
C210 . Fe201 . C211 . 40.6(3) yes
C207 . Fe201 . C502 . 110.9(8) yes
C208 . Fe201 . C502 . 125.2(9) yes
C209 . Fe201 . C502 . 159.5(10) yes
C210 . Fe201 . C502 . 159.8(10) yes
C211 . Fe201 . C502 . 125.7(9) yes
C207 . Fe201 . C503 . 125.6(9) yes
C208 . Fe201 . C503 . 162.3(10) yes
C209 . Fe201 . C503 . 156.2(10) yes
C210 . Fe201 . C503 . 121.8(9) yes
C211 . Fe201 . C503 . 108.7(8) yes
C207 . Fe201 . C504 . 158.6(9) yes
C208 . Fe201 . C504 . 156.5(9) yes
C209 . Fe201 . C504 . 119.3(9) yes
C210 . Fe201 . C504 . 103.6(8) yes
C211 . Fe201 . C504 . 120.4(8) yes
C207 . Fe201 . C505 . 160.2(8) yes
C208 . Fe201 . C505 . 119.9(8) yes
C209 . Fe201 . C505 . 100.3(8) yes
C210 . Fe201 . C505 . 114.2(8) yes
C211 . Fe201 . C505 . 151.6(9) yes
C207 . Fe201 . C506 . 128.3(9) yes
C208 . Fe201 . C506 . 110.0(8) yes
C209 . Fe201 . C506 . 121.7(9) yes
C210 . Fe201 . C506 . 154.4(10) yes
C211 . Fe201 . C506 . 164.6(10) yes
C502 . Fe201 . C503 . 40.9(11) yes
C502 . Fe201 . C504 . 69.2(10) yes
C503 . Fe201 . C504 . 40.3(11) yes
C502 . Fe201 . C505 . 73.5(9) yes
C503 . Fe201 . C505 . 70.9(10) yes
C504 . Fe201 . C505 . 41.2(10) yes
C502 . Fe201 . C506 . 41.5(11) yes
C503 . Fe201 . C506 . 67.3(10) yes
C504 . Fe201 . C506 . 66.9(10) yes
C505 . Fe201 . C506 . 42.8(11) yes
Fe201 . C202 . C203 . 67.4(5) yes
Fe201 . C202 . C206 . 68.6(6) yes
C203 . C202 . C206 . 107.9(5) yes
Fe201 . C202 . H2021 . 124.4 no
C203 . C202 . H2021 . 128.2 no
C206 . C202 . H2021 . 123.6 no
C202 . C203 . Fe201 . 72.8(6) yes
C202 . C203 . C204 . 108.1(5) yes
Fe201 . C203 . C204 . 66.1(6) yes
C202 . C203 . H2031 . 123.4 no
Fe201 . C203 . H2031 . 125.2 no
C204 . C203 . H2031 . 128.5 no
C203 . C204 . Fe201 . 72.5(6) yes
C203 . C204 . C205 . 107.9(5) yes
Fe201 . C204 . C205 . 69.9(6) yes
C203 . C204 . H2041 . 124.0 no
Fe201 . C204 . H2041 . 125.4 no
C205 . C204 . H2041 . 128.0 no
C204 . C205 . Fe201 . 67.9(6) yes
C204 . C205 . C206 . 108.1(5) yes
Fe201 . C205 . C206 . 72.9(6) yes
C204 . C205 . H2051 . 124.5 no
Fe201 . C205 . H2051 . 125.3 no
C206 . C205 . H2051 . 127.4 no
C202 . C206 . Fe201 . 71.8(6) yes
C202 . C206 . C205 . 108.0(5) yes
Fe201 . C206 . C205 . 66.4(6) yes
C202 . C206 . H2061 . 128.1 no
Fe201 . C206 . H2061 . 126.4 no
C205 . C206 . H2061 . 123.9 no
Fe201 . C207 . C208 . 68.5(8) yes
Fe201 . C207 . C211 . 69.6(8) yes
C208 . C207 . C211 . 107.4(5) yes
Fe201 . C207 . B212 . 127.8(12) yes
C208 . C207 . B212 . 127.2(9) yes
C211 . C207 . B212 . 125.4(9) yes
C207 . C208 . Fe201 . 70.3(8) yes
C207 . C208 . C209 . 108.4(5) yes
Fe201 . C208 . C209 . 71.1(8) yes
C207 . C208 . H2081 . 124.1 no
Fe201 . C208 . H2081 . 124.8 no
C209 . C208 . H2081 . 127.5 no
C208 . C209 . Fe201 . 68.2(8) yes
C208 . C209 . C210 . 107.9(5) yes
Fe201 . C209 . C210 . 69.4(8) yes
C208 . C209 . H2091 . 125.5 no
Fe201 . C209 . H2091 . 128.0 no
C210 . C209 . H2091 . 126.6 no
C209 . C210 . Fe201 . 70.1(8) yes
C209 . C210 . C211 . 108.3(5) yes
Fe201 . C210 . C211 . 69.5(8) yes
C209 . C210 . H2101 . 125.2 no
Fe201 . C210 . H2101 . 128.1 no
C211 . C210 . H2101 . 126.5 no
C207 . C211 . C210 . 108.0(5) yes
C207 . C211 . Fe201 . 69.5(8) yes
C210 . C211 . Fe201 . 69.9(8) yes
C207 . C211 . H2111 . 125.7 no
C210 . C211 . H2111 . 126.3 no
Fe201 . C211 . H2111 . 126.8 no
C207 . B212 . F213 . 121.9(9) yes
C207 . B212 . C214 . 121.0(10) yes
F213 . B212 . C214 . 117.0(10) yes
B212 . C214 . C215 . 118.1(9) yes
B212 . C214 . C227 . 123.2(9) yes
C215 . C214 . C227 . 118.7(4) yes
C214 . C215 . C216 . 122.4(5) yes
C214 . C215 . C220 . 121.0(4) yes
C216 . C215 . C220 . 116.7(5) yes
C215 . C216 . F217 . 113.00(8) yes
C215 . C216 . F218 . 112.90(8) yes
F217 . C216 . F218 . 106.63(9) yes
C215 . C216 . F219 . 111.39(8) yes
F217 . C216 . F219 . 106.18(9) yes
F218 . C216 . F219 . 106.25(9) yes
C215 . C220 . C221 . 119.8(4) yes
C215 . C220 . H2201 . 120.1 no
C221 . C220 . H2201 . 120.2 no
C220 . C221 . C222 . 121.5(5) yes
C220 . C221 . C226 . 119.8(4) yes
C222 . C221 . C226 . 118.7(5) yes
C221 . C222 . F223 . 113.03(8) yes
C221 . C222 . F224 . 112.90(8) yes
F223 . C222 . F224 . 106.62(9) yes
C221 . C222 . F225 . 111.40(8) yes
F223 . C222 . F225 . 106.15(9) yes
F224 . C222 . F225 . 106.25(9) yes
C221 . C226 . C227 . 120.0(4) yes
C221 . C226 . H2261 . 118.6 no
C227 . C226 . H2261 . 121.3 no
C214 . C227 . C226 . 120.6(4) yes
C214 . C227 . C228 . 123.1(5) yes
C226 . C227 . C228 . 116.2(5) yes
C227 . C228 . F229 . 113.03(8) yes
C227 . C228 . F230 . 112.88(8) yes
F229 . C228 . F230 . 106.63(9) yes
C227 . C228 . F231 . 111.40(8) yes
F229 . C228 . F231 . 106.14(9) yes
F230 . C228 . F231 . 106.27(9) yes
Fe1 . C302 . C303 . 71.6(5) yes
Fe1 . C302 . C306 . 69.0(6) yes
C303 . C302 . C306 . 107.9(5) yes
Fe1 . C302 . H3021 . 123.8 no
C303 . C302 . H3021 . 123.7 no
C306 . C302 . H3021 . 128.4 no
C302 . C303 . Fe1 . 67.7(5) yes
C302 . C303 . C304 . 108.1(5) yes
Fe1 . C303 . C304 . 71.2(6) yes
C302 . C303 . H3031 . 126.9 no
Fe1 . C303 . H3031 . 123.1 no
C304 . C303 . H3031 . 124.9 no
Fe1 . C304 . C303 . 68.9(6) yes
Fe1 . C304 . C305 . 68.6(5) yes
C303 . C304 . C305 . 108.0(5) yes
Fe1 . C304 . H3041 . 124.8 no
C303 . C304 . H3041 . 127.8 no
C305 . C304 . H3041 . 124.1 no
C304 . C305 . Fe1 . 71.4(5) yes
C304 . C305 . C306 . 107.9(5) yes
Fe1 . C305 . C306 . 67.6(5) yes
C304 . C305 . H3051 . 127.6 no
Fe1 . C305 . H3051 . 127.1 no
C306 . C305 . H3051 . 124.4 no
C302 . C306 . C305 . 108.1(5) yes
C302 . C306 . Fe1 . 69.5(6) yes
C305 . C306 . Fe1 . 71.6(6) yes
C302 . C306 . H3061 . 123.9 no
C305 . C306 . H3061 . 128.0 no
Fe1 . C306 . H3061 . 126.6 no
Fe101 . C402 . C403 . 68.4(12) yes
Fe101 . C402 . C406 . 70.6(12) yes
C403 . C402 . C406 . 110(3) yes
Fe101 . C402 . H4021 . 122.3 no
C403 . C402 . H4021 . 123.4 no
C406 . C402 . H4021 . 126.0 no
C402 . C403 . Fe101 . 71.8(13) yes
C402 . C403 . C404 . 107(3) yes
Fe101 . C403 . C404 . 67.3(12) yes
C402 . C403 . H4031 . 128.2 no
Fe101 . C403 . H4031 . 125.3 no
C404 . C403 . H4031 . 124.5 no
C403 . C404 . Fe101 . 72.1(13) yes
C403 . C404 . C405 . 102(3) yes
Fe101 . C404 . C405 . 67.9(12) yes
C403 . C404 . H4041 . 128.4 no
Fe101 . C404 . H4041 . 127.3 no
C405 . C404 . H4041 . 128.9 no
C404 . C405 . Fe101 . 69.1(12) yes
C404 . C405 . C406 . 116(3) yes
Fe101 . C405 . C406 . 77.2(14) yes
C404 . C405 . H4051 . 122.3 no
Fe101 . C405 . H4051 . 122.7 no
C406 . C405 . H4051 . 122.1 no
Fe101 . C406 . C402 . 70.0(12) yes
Fe101 . C406 . C405 . 66.0(12) yes
C402 . C406 . C405 . 104(3) yes
Fe101 . C406 . H4061 . 124.7 no
C402 . C406 . H4061 . 126.2 no
C405 . C406 . H4061 . 129.4 no
Fe201 . C502 . C503 . 70.0(11) yes
Fe201 . C502 . C506 . 66.3(11) yes
C503 . C502 . C506 . 103(2) yes
Fe201 . C502 . H5021 . 128.3 no
C503 . C502 . H5021 . 128.9 no
C506 . C502 . H5021 . 128.4 no
C502 . C503 . Fe201 . 69.1(11) yes
C502 . C503 . C504 . 110(3) yes
Fe201 . C503 . C504 . 70.5(12) yes
C502 . C503 . H5031 . 123.0 no
Fe201 . C503 . H5031 . 126.7 no
C504 . C503 . H5031 . 127.2 no
C503 . C504 . Fe201 . 69.1(11) yes
C503 . C504 . C505 . 113(2) yes
Fe201 . C504 . C505 . 70.2(11) yes
C503 . C504 . H5041 . 123.2 no
Fe201 . C504 . H5041 . 123.2 no
C505 . C504 . H5041 . 123.6 no
C504 . C505 . Fe201 . 68.6(11) yes
C504 . C505 . C506 . 98(2) yes
Fe201 . C505 . C506 . 63.9(11) yes
C504 . C505 . H5051 . 130.5 no
Fe201 . C505 . H5051 . 129.2 no
C506 . C505 . H5051 . 131.6 no
C505 . C506 . C502 . 117(3) yes
C505 . C506 . Fe201 . 73.3(11) yes
C502 . C506 . Fe201 . 72.2(11) yes
C505 . C506 . H5061 . 123.0 no
C502 . C506 . H5061 . 120.3 no
Fe201 . C506 . H5061 . 123.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C2 . 2.089(11) yes
Fe1 . C3 . 2.051(12) yes
Fe1 . C4 . 2.020(11) yes
Fe1 . C5 . 2.040(12) yes
Fe1 . C6 . 2.085(11) yes
Fe1 . C7 . 2.062(14) yes
Fe1 . C8 . 2.015(15) yes
Fe1 . C9 . 2.053(15) yes
Fe1 . C10 . 2.060(14) yes
Fe1 . C11 . 2.058(14) yes
Fe1 . C7 . 2.062(14) yes
Fe1 . C8 . 2.015(15) yes
Fe1 . C9 . 2.053(15) yes
Fe1 . C10 . 2.060(14) yes
Fe1 . C11 . 2.058(14) yes
Fe1 . C302 . 2.022(11) yes
Fe1 . C303 . 2.075(12) yes
Fe1 . C304 . 2.105(11) yes
Fe1 . C305 . 2.069(12) yes
Fe1 . C306 . 2.015(11) yes
C2 . C3 . 1.427(8) yes
C2 . C6 . 1.427(8) yes
C2 . H21 . 0.982 no
C3 . C4 . 1.425(8) yes
C3 . H31 . 0.980 no
C4 . C5 . 1.431(8) yes
C4 . H41 . 0.987 no
C5 . C6 . 1.425(8) yes
C5 . H51 . 0.984 no
C6 . H61 . 0.979 no
C7 . C8 . 1.432(7) yes
C7 . C11 . 1.432(7) yes
C7 . B12 . 1.526(8) yes
C8 . C9 . 1.421(7) yes
C8 . H81 . 0.996 no
C9 . C10 . 1.425(7) yes
C9 . H91 . 0.979 no
C10 . C11 . 1.426(7) yes
C10 . H101 . 0.989 no
C11 . H111 . 0.967 no
B12 . F13 . 1.337(8) yes
B12 . C14 . 1.645(8) yes
C14 . C15 . 1.391(7) yes
C14 . C27 . 1.396(7) yes
C15 . C16 . 1.484(5) yes
C15 . C20 . 1.402(7) yes
C16 . F17 . 1.324(7) yes
C16 . F18 . 1.337(7) yes
C16 . F19 . 1.345(7) yes
C20 . C21 . 1.392(7) yes
C20 . H201 . 0.956 no
C21 . C22 . 1.498(5) yes
C21 . C26 . 1.392(7) yes
C22 . F23 . 1.313(7) yes
C22 . F24 . 1.315(7) yes
C22 . F25 . 1.340(7) yes
C26 . C27 . 1.396(7) yes
C26 . H261 . 0.938 no
C27 . C28 . 1.480(5) yes
C28 . F29 . 1.323(7) yes
C28 . F30 . 1.312(8) yes
C28 . F31 . 1.341(7) yes
Fe101 . C102 . 2.005(13) yes
Fe101 . C103 . 2.080(13) yes
Fe101 . C104 . 2.118(13) yes
Fe101 . C105 . 2.080(13) yes
Fe101 . C106 . 2.002(12) yes
Fe101 . C107 . 2.042(16) yes
Fe101 . C108 . 2.050(16) yes
Fe101 . C109 . 2.046(15) yes
Fe101 . C110 . 2.062(16) yes
Fe101 . C111 . 2.057(16) yes
Fe101 . C107 . 2.042(16) yes
Fe101 . C108 . 2.050(16) yes
Fe101 . C109 . 2.046(15) yes
Fe101 . C110 . 2.062(16) yes
Fe101 . C111 . 2.057(16) yes
Fe101 . C402 . 2.09(2) yes
Fe101 . C403 . 2.05(2) yes
Fe101 . C404 . 1.99(2) yes
Fe101 . C405 . 1.97(2) yes
Fe101 . C406 . 2.10(2) yes
C102 . C103 . 1.426(8) yes
C102 . C106 . 1.428(8) yes
C102 . H1021 . 0.975 no
C103 . C104 . 1.427(8) yes
C103 . H1031 . 0.977 no
C104 . C105 . 1.427(8) yes
C104 . H1041 . 0.972 no
C105 . C106 . 1.428(8) yes
C105 . H1051 . 0.982 no
C106 . H1061 . 0.982 no
C107 . C108 . 1.432(8) yes
C107 . C111 . 1.432(8) yes
C107 . B112 . 1.535(8) yes
C108 . C109 . 1.422(8) yes
C108 . H1081 . 0.983 no
C109 . C110 . 1.424(8) yes
C109 . H1091 . 0.983 no
C110 . C111 . 1.428(8) yes
C110 . H1101 . 0.990 no
C111 . H1111 . 0.979 no
B112 . F113 . 1.341(8) yes
B112 . C114 . 1.647(8) yes
C114 . C115 . 1.394(7) yes
C114 . C127 . 1.399(7) yes
C115 . C116 . 1.483(5) yes
C115 . C120 . 1.395(7) yes
C116 . F117 . 1.328(7) yes
C116 . F118 . 1.323(7) yes
C116 . F119 . 1.352(7) yes
C120 . C121 . 1.394(7) yes
C120 . H1201 . 0.930 no
C121 . C122 . 1.494(5) yes
C121 . C126 . 1.390(7) yes
C122 . F123 . 1.323(7) yes
C122 . F124 . 1.317(7) yes
C122 . F125 . 1.341(8) yes
C126 . C127 . 1.398(7) yes
C126 . H1261 . 0.936 no
C127 . C128 . 1.484(5) yes
C128 . F129 . 1.328(7) yes
C128 . F130 . 1.321(8) yes
C128 . F131 . 1.337(8) yes
Fe201 . C202 . 2.129(12) yes
Fe201 . C203 . 2.057(12) yes
Fe201 . C204 . 1.973(11) yes
Fe201 . C205 . 2.000(12) yes
Fe201 . C206 . 2.086(12) yes
Fe201 . C207 . 2.049(15) yes
Fe201 . C208 . 2.026(15) yes
Fe201 . C209 . 2.065(14) yes
Fe201 . C210 . 2.056(14) yes
Fe201 . C211 . 2.051(15) yes
Fe201 . C207 . 2.049(15) yes
Fe201 . C208 . 2.026(15) yes
Fe201 . C209 . 2.065(14) yes
Fe201 . C210 . 2.056(14) yes
Fe201 . C211 . 2.051(15) yes
Fe201 . C502 . 2.054(19) yes
Fe201 . C503 . 2.07(2) yes
Fe201 . C504 . 2.085(19) yes
Fe201 . C505 . 2.11(2) yes
Fe201 . C506 . 1.976(18) yes
C202 . C203 . 1.426(8) yes
C202 . C206 . 1.429(8) yes
C202 . H2021 . 0.981 no
C203 . C204 . 1.427(8) yes
C203 . H2031 . 0.984 no
C204 . C205 . 1.428(8) yes
C204 . H2041 . 0.971 no
C205 . C206 . 1.425(8) yes
C205 . H2051 . 0.982 no
C206 . H2061 . 0.975 no
C207 . C208 . 1.433(7) yes
C207 . C211 . 1.434(7) yes
C207 . B212 . 1.533(8) yes
C208 . C209 . 1.423(7) yes
C208 . H2081 . 0.991 no
C209 . C210 . 1.424(7) yes
C209 . H2091 . 0.979 no
C210 . C211 . 1.426(7) yes
C210 . H2101 . 0.996 no
C211 . H2111 . 0.978 no
B212 . F213 . 1.339(8) yes
B212 . C214 . 1.646(8) yes
C214 . C215 . 1.391(7) yes
C214 . C227 . 1.400(7) yes
C215 . C216 . 1.485(5) yes
C215 . C220 . 1.401(7) yes
C216 . F217 . 1.328(7) yes
C216 . F218 . 1.330(7) yes
C216 . F219 . 1.343(7) yes
C220 . C221 . 1.392(7) yes
C220 . H2201 . 0.945 no
C221 . C222 . 1.501(5) yes
C221 . C226 . 1.393(7) yes
C222 . F223 . 1.325(7) yes
C222 . F224 . 1.323(7) yes
C222 . F225 . 1.334(8) yes
C226 . C227 . 1.397(7) yes
C226 . H2261 . 0.944 no
C227 . C228 . 1.485(5) yes
C228 . F229 . 1.324(7) yes
C228 . F230 . 1.316(8) yes
C228 . F231 . 1.343(7) yes
C302 . C303 . 1.426(8) yes
C302 . C306 . 1.429(8) yes
C302 . H3021 . 0.981 no
C303 . C304 . 1.426(8) yes
C303 . H3031 . 0.987 no
C304 . C305 . 1.428(8) yes
C304 . H3041 . 0.995 no
C305 . C306 . 1.426(8) yes
C305 . H3051 . 0.979 no
C306 . H3061 . 0.983 no
C402 . C403 . 1.41(4) yes
C402 . C406 . 1.42(5) yes
C402 . H4021 . 0.987 no
C403 . C404 . 1.40(5) yes
C403 . H4031 . 0.979 no
C404 . C405 . 1.45(4) yes
C404 . H4041 . 0.977 no
C405 . C406 . 1.29(4) yes
C405 . H4051 . 0.983 no
C406 . H4061 . 0.984 no
C502 . C503 . 1.44(4) yes
C502 . C506 . 1.43(4) yes
C502 . H5021 . 0.978 no
C503 . C504 . 1.43(4) yes
C503 . H5031 . 0.984 no
C504 . C505 . 1.48(4) yes
C504 . H5041 . 0.973 no
C505 . C506 . 1.50(4) yes
C505 . H5051 . 0.976 no
C506 . H5061 . 0.970 no
loop_
_oxford_twin_element_scale_factors
0.8008(17)
0.1992(17)
