#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314454.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_4314454
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         'C39 H49 B1 F2 Fe1 K1 N1 O6'
_chemical_formula_sum            'C39 H49 B F2 Fe K N O6'
_chemical_formula_weight         771.57
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-08-15
_audit_creation_method           CRYSTALS_ver_12.90
_cell_angle_alpha                91.3387(5)
_cell_angle_beta                 90.2094(5)
_cell_angle_gamma                97.8732(5)
_cell_formula_units_Z            4
_cell_length_a                   12.6363(1)
_cell_length_b                   14.9996(2)
_cell_length_c                   20.2746(2)
_cell_measurement_reflns_used    14530
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3805.48(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_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  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55708
_diffrn_reflns_theta_full        26.425
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         5.133
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         17258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0008812
_refine_ls_shift/su_mean         0.2006948
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1349
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1349
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                15204
_reflns_number_total             17258
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.29
_oxford_diffrn_Wilson_scale      3.27
_oxford_refine_ls_r_factor_ref   0.0786
_oxford_refine_ls_scale          0.5474(6)
_oxford_reflns_number_all        17258
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 057abdv08
_cod_data_source_file            ic901673u_si_002_11.cif
_cod_data_source_block           '[K(18-crown-6)]+[4.CN]-'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C39 H49 B1 F2 Fe1 K1 N1 O6'
_cod_database_code               4314454
loop_
_symmetry_equiv_pos_as_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_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 0.32240(3) 0.39656(3) 0.78946(2) 0.0280 1.0000 Uani . . . . . . .
C2 C 0.1693(2) 0.3999(2) 0.83159(14) 0.0266 1.0000 Uani . . . . . . .
C3 C 0.2494(2) 0.3888(2) 0.87986(15) 0.0314 1.0000 Uani . . . . . . .
C4 C 0.3334(3) 0.4626(2) 0.87832(17) 0.0371 1.0000 Uani . . . . . . .
C5 C 0.3084(3) 0.5205(2) 0.82849(18) 0.0371 1.0000 Uani . . . . . . .
C6 C 0.2097(3) 0.4817(2) 0.79913(16) 0.0319 1.0000 Uani . . . . . . .
B7 B 0.0534(3) 0.3388(2) 0.81877(16) 0.0250 1.0000 Uani . . . . . . .
C8 C -0.0549(2) 0.3832(2) 0.84412(15) 0.0276 1.0000 Uani . . . . . . .
C9 C -0.1573(2) 0.3370(2) 0.82575(15) 0.0289 1.0000 Uani . . . . . . .
C10 C -0.1720(3) 0.2469(2) 0.78933(18) 0.0378 1.0000 Uani . . . . . . .
C11 C -0.2516(3) 0.3722(2) 0.83992(18) 0.0389 1.0000 Uani . . . . . . .
C12 C -0.2462(3) 0.4537(3) 0.8722(2) 0.0466 1.0000 Uani . . . . . . .
F13 F -0.33944(19) 0.48887(19) 0.88543(15) 0.0673 1.0000 Uani . . . . . . .
C14 C -0.1516(3) 0.5001(3) 0.89272(19) 0.0432 1.0000 Uani . . . . . . .
C151 C -0.0557(3) 0.4662(2) 0.87911(17) 0.0335 1.0000 Uani . . . . . . .
C16 C 0.0434(3) 0.5250(2) 0.9059(2) 0.0451 1.0000 Uani . . . . . . .
C17 C 0.0399(2) 0.3453(2) 0.73994(15) 0.0273 1.0000 Uani . . . . . . .
N18 N 0.0310(2) 0.3607(2) 0.68467(14) 0.0382 1.0000 Uani . . . . . . .
C19 C 0.0545(2) 0.2357(2) 0.84588(14) 0.0253 1.0000 Uani . . . . . . .
C20 C 0.0674(2) 0.1594(2) 0.80528(15) 0.0271 1.0000 Uani . . . . . . .
C21 C 0.0809(3) 0.1624(2) 0.73148(16) 0.0383 1.0000 Uani . . . . . . .
C22 C 0.0650(2) 0.0742(2) 0.83198(17) 0.0326 1.0000 Uani . . . . . . .
C23 C 0.0496(3) 0.0632(2) 0.89804(17) 0.0326 1.0000 Uani . . . . . . .
F24 F 0.04596(18) -0.02169(14) 0.92299(11) 0.0481 1.0000 Uani . . . . . . .
C25 C 0.0379(2) 0.1338(2) 0.93963(16) 0.0337 1.0000 Uani . . . . . . .
C26 C 0.0410(2) 0.2197(2) 0.91424(15) 0.0283 1.0000 Uani . . . . . . .
C27 C 0.0271(3) 0.2942(2) 0.96415(15) 0.0351 1.0000 Uani . . . . . . .
C28 C 0.4725(3) 0.4021(3) 0.75119(19) 0.0412 1.0000 Uani . . . . . . .
C29 C 0.4420(3) 0.3178(3) 0.7817(2) 0.0428 1.0000 Uani . . . . . . .
C30 C 0.3469(3) 0.2744(2) 0.74921(19) 0.0420 1.0000 Uani . . . . . . .
C31 C 0.3198(3) 0.3319(3) 0.69888(18) 0.0416 1.0000 Uani . . . . . . .
C32 C 0.3973(3) 0.4102(3) 0.70015(17) 0.0408 1.0000 Uani . . . . . . .
Fe33 Fe 0.81946(4) 0.88074(3) 0.70761(2) 0.0317 1.0000 Uani . . . . . . .
C34 C 0.6672(2) 0.91897(19) 0.68954(15) 0.0288 1.0000 Uani . . . . . . .
C35 C 0.7171(3) 0.9620(2) 0.74814(17) 0.0344 1.0000 Uani . . . . . . .
C36 C 0.8168(3) 1.0129(2) 0.7316(2) 0.0460 1.0000 Uani . . . . . . .
C37 C 0.8310(3) 1.0016(2) 0.6633(2) 0.0478 1.0000 Uani . . . . . . .
C38 C 0.7413(3) 0.9427(2) 0.63754(17) 0.0374 1.0000 Uani . . . . . . .
B39 B 0.5475(3) 0.8620(2) 0.68556(16) 0.0276 1.0000 Uani . . . . . . .
C40 C 0.5286(2) 0.8272(2) 0.76018(15) 0.0312 1.0000 Uani . . . . . . .
N41 N 0.5159(3) 0.8138(2) 0.81527(14) 0.0442 1.0000 Uani . . . . . . .
C42 C 0.5402(2) 0.7833(2) 0.62645(15) 0.0270 1.0000 Uani . . . . . . .
C43 C 0.5410(2) 0.6900(2) 0.63664(15) 0.0284 1.0000 Uani . . . . . . .
C44 C 0.5262(2) 0.6268(2) 0.58383(17) 0.0314 1.0000 Uani . . . . . . .
C45 C 0.5133(3) 0.6556(2) 0.52165(17) 0.0339 1.0000 Uani . . . . . . .
F46 F 0.49969(19) 0.59383(14) 0.47037(11) 0.0486 1.0000 Uani . . . . . . .
C47 C 0.5181(3) 0.7444(2) 0.50829(16) 0.0337 1.0000 Uani . . . . . . .
C48 C 0.5293(2) 0.8085(2) 0.55983(15) 0.0299 1.0000 Uani . . . . . . .
C49 C 0.5251(3) 0.9044(2) 0.53894(17) 0.0409 1.0000 Uani . . . . . . .
C50 C 0.5552(3) 0.6516(2) 0.70353(17) 0.0390 1.0000 Uani . . . . . . .
C60 C 0.8243(3) 0.7476(2) 0.68656(18) 0.0405 1.0000 Uani . . . . . . .
C61 C 0.8212(3) 0.7622(3) 0.75558(17) 0.0402 1.0000 Uani . . . . . . .
C62 C 0.9112(3) 0.8249(3) 0.7746(2) 0.0491 1.0000 Uani . . . . . . .
C63 C 0.9704(3) 0.8487(3) 0.7172(2) 0.0505 1.0000 Uani . . . . . . .
C64 C 0.9172(3) 0.8005(3) 0.6625(2) 0.0472 1.0000 Uani . . . . . . .
O65 O 0.10088(19) 0.56069(16) 0.56367(12) 0.0366 1.0000 Uani . . . . . . .
C66 C 0.2036(3) 0.5400(3) 0.5827(2) 0.0479 1.0000 Uani . . . . . . .
C67 C 0.2382(3) 0.4738(3) 0.5342(2) 0.0447 1.0000 Uani . . . . . . .
O68 O 0.17333(19) 0.38970(17) 0.54200(12) 0.0397 1.0000 Uani . . . . . . .
C69 C 0.2043(3) 0.3199(3) 0.5016(2) 0.0576 1.0000 Uani . . . . . . .
C70 C 0.1447(4) 0.2329(3) 0.5219(3) 0.0652 1.0000 Uani . . . . . . .
O71 O 0.0343(2) 0.23275(17) 0.50771(13) 0.0463 1.0000 Uani . . . . . . .
C72 C 0.0625(3) 0.6257(2) 0.60731(19) 0.0450 1.0000 Uani . . . . . . .
C73 C -0.0006(4) 0.5843(3) 0.66387(18) 0.0492 1.0000 Uani . . . . . . .
O74 O -0.0986(2) 0.53808(18) 0.63805(12) 0.0451 1.0000 Uani . . . . . . .
C75 C -0.1675(4) 0.4992(3) 0.6886(2) 0.0622 1.0000 Uani . . . . . . .
C76 C -0.2647(4) 0.4496(4) 0.6568(3) 0.0768 1.0000 Uani . . . . . . .
O77 O -0.2385(3) 0.3799(3) 0.6132(2) 0.0984 1.0000 Uani . . . . . . .
C78 C -0.3018(4) 0.2991(4) 0.6151(2) 0.0722 1.0000 Uani . . . . . . .
C79 C -0.2743(4) 0.2338(4) 0.5644(3) 0.0809 1.0000 Uani . . . . . . .
O80 O -0.1691(3) 0.2244(3) 0.56240(19) 0.0832 1.0000 Uani . . . . . . .
C81 C -0.1414(5) 0.1592(3) 0.5162(2) 0.0715 1.0000 Uani . . . . . . .
O82 O 0.67731(19) 0.97552(17) 0.91797(12) 0.0410 1.0000 Uani . . . . . . .
C83 C 0.6910(3) 1.0710(3) 0.9204(2) 0.0519 1.0000 Uani . . . . . . .
C84 C 0.5967(4) 1.1022(3) 0.8866(2) 0.0516 1.0000 Uani . . . . . . .
O85 O 0.5022(2) 1.07381(17) 0.92198(12) 0.0433 1.0000 Uani . . . . . . .
C86 C 0.4077(4) 1.0951(3) 0.8890(2) 0.0524 1.0000 Uani . . . . . . .
C87 C 0.3521(4) 1.0183(3) 0.84839(19) 0.0519 1.0000 Uani . . . . . . .
O88 O 0.3079(2) 0.95006(18) 0.89144(12) 0.0447 1.0000 Uani . . . . . . .
C89 C 0.2470(3) 0.8760(3) 0.8574(2) 0.0572 1.0000 Uani . . . . . . .
C90 C 0.2054(3) 0.8083(3) 0.9065(3) 0.0627 1.0000 Uani . . . . . . .
O91 O 0.2930(3) 0.7763(2) 0.9363(2) 0.0855 1.0000 Uani . . . . . . .
C92 C 0.2762(4) 0.6921(3) 0.9643(2) 0.0611 1.0000 Uani . . . . . . .
C96 C 0.6395(4) 0.7069(3) 0.9566(3) 0.0647 1.0000 Uani . . . . . . .
O97 O 0.6671(2) 0.79987(19) 0.96760(13) 0.0456 1.0000 Uani . . . . . . .
C98 C 0.7488(3) 0.8390(3) 0.9251(2) 0.0496 1.0000 Uani . . . . . . .
C99 C 0.7692(3) 0.9384(3) 0.9379(2) 0.0508 1.0000 Uani . . . . . . .
K100 K -0.03897(5) 0.39129(5) 0.56257(3) 0.0324 1.0000 Uani . . . . . . .
K101 K 0.48490(5) 0.87943(5) 0.94114(3) 0.0315 1.0000 Uani . . . . . . .
C15 C -0.0287(5) 0.1520(3) 0.5270(3) 0.0698 1.0000 Uani . . . . . . .
C200 C 0.3694(10) 0.6609(9) 0.9964(6) 0.0631(6) 0.466(4) Uiso . . P . 2 . .
O201 O 0.4623(4) 0.6896(4) 0.9617(3) 0.0399(6) 0.466(4) Uiso . . P . 2 . .
C202 C 0.5517(8) 0.6828(7) 1.0175(5) 0.0536(6) 0.466(4) Uiso . . P . 2 . .
C203 C 0.3748(9) 0.6580(7) 0.9727(5) 0.0631(6) 0.534(4) Uiso . . P . 1 . .
O204 O 0.4546(4) 0.7178(3) 1.0083(2) 0.0399(6) 0.534(4) Uiso . . P . 1 . .
C205 C 0.5558(7) 0.6625(6) 0.9892(5) 0.0536(6) 0.534(4) Uiso . . P . 1 . .
C300 C 0.4444(3) 0.9209(2) 0.67552(18) 0.0443(3) 0.453(4) Uiso . . P . 3 . .
C301 C 0.4663(6) 1.0255(5) 0.6689(4) 0.0316(3) 0.453(4) Uiso . . P . 3 . .
C302 C 0.3791(7) 1.0684(6) 0.6500(4) 0.0343(3) 0.453(4) Uiso . . P . 3 . .
C303 C 0.2792(7) 1.0192(6) 0.6367(4) 0.0326(3) 0.453(4) Uiso . . P . 3 . .
F304 F 0.1967(5) 1.0623(4) 0.6137(3) 0.0550(3) 0.453(4) Uiso . . P . 3 . .
C305 C 0.2577(6) 0.9300(7) 0.6461(4) 0.0343(3) 0.453(4) Uiso . . P . 3 . .
C306 C 0.3451(6) 0.8862(5) 0.6644(4) 0.0274(3) 0.453(4) Uiso . . P . 3 . .
C307 C 0.3136(6) 0.7858(5) 0.6732(4) 0.0345(3) 0.453(4) Uiso . . P . 3 . .
C308 C 0.5678(8) 1.0838(8) 0.6823(6) 0.0497(3) 0.453(4) Uiso . . P . 3 . .
C310 C 0.4444(3) 0.9209(2) 0.67552(18) 0.0381(3) 0.547(4) Uiso . . P . 4 . .
C311 C 0.4378(5) 1.0067(5) 0.6684(3) 0.0316(3) 0.547(4) Uiso . . P . 4 . .
C312 C 0.3423(6) 1.0425(5) 0.6490(3) 0.0343(3) 0.547(4) Uiso . . P . 4 . .
C313 C 0.2534(5) 0.9824(6) 0.6411(3) 0.0326(3) 0.547(4) Uiso . . P . 4 . .
F314 F 0.1631(4) 1.0177(4) 0.6188(2) 0.0550(3) 0.547(4) Uiso . . P . 4 . .
C315 C 0.2455(5) 0.8945(5) 0.6559(3) 0.0343(3) 0.547(4) Uiso . . P . 4 . .
C316 C 0.3366(5) 0.8574(4) 0.6746(3) 0.0274(3) 0.547(4) Uiso . . P . 4 . .
C317 C 0.3192(5) 0.7604(5) 0.6906(3) 0.0345(3) 0.547(4) Uiso . . P . 4 . .
C318 C 0.5363(6) 1.0763(7) 0.6776(5) 0.0497(3) 0.547(4) Uiso . . P . 4 . .
H41 H 0.3979 0.4716 0.9061 0.0438 1.0000 Uiso R . . . . . .
H51 H 0.3521 0.5775 0.8162 0.0441 1.0000 Uiso R . . . . . .
H61 H 0.1755 0.5060 0.7604 0.0390 1.0000 Uiso R . . . . . .
H111 H -0.3174 0.3393 0.8272 0.0477 1.0000 Uiso R . . . . . .
H141 H -0.1490 0.5555 0.9166 0.0521 1.0000 Uiso R . . . . . .
H161 H 0.0247 0.5646 0.9411 0.0681 1.0000 Uiso R . . . . . .
H162 H 0.0943 0.4877 0.9227 0.0675 1.0000 Uiso R . . . . . .
H163 H 0.0768 0.5613 0.8711 0.0682 1.0000 Uiso R . . . . . .
H211 H 0.1006 0.1071 0.7166 0.0579 1.0000 Uiso R . . . . . .
H212 H 0.1355 0.2102 0.7195 0.0576 1.0000 Uiso R . . . . . .
H213 H 0.0145 0.1713 0.7097 0.0578 1.0000 Uiso R . . . . . .
H221 H 0.0735 0.0250 0.8038 0.0393 1.0000 Uiso R . . . . . .
H251 H 0.0264 0.1255 0.9859 0.0415 1.0000 Uiso R . . . . . .
H271 H 0.0404 0.2741 1.0076 0.0517 1.0000 Uiso R . . . . . .
H273 H 0.0736 0.3493 0.9553 0.0521 1.0000 Uiso R . . . . . .
H272 H -0.0455 0.3067 0.9626 0.0522 1.0000 Uiso R . . . . . .
H281 H 0.5336 0.4473 0.7640 0.0513 1.0000 Uiso R . . . . . .
H301 H 0.3061 0.2156 0.7599 0.0504 1.0000 Uiso R . . . . . .
H311 H 0.2586 0.3208 0.6688 0.0503 1.0000 Uiso R . . . . . .
H321 H 0.3971 0.4618 0.6710 0.0494 1.0000 Uiso R . . . . . .
H351 H 0.6878 0.9550 0.7927 0.0413 1.0000 Uiso R . . . . . .
H361 H 0.8668 1.0497 0.7619 0.0530 1.0000 Uiso R . . . . . .
H371 H 0.8999 1.0131 0.6426 0.0704 1.0000 Uiso R . . . . . .
H382 H 0.7403 0.9103 0.5960 0.0541 1.0000 Uiso R . . . . . .
H441 H 0.5260 0.5649 0.5914 0.0368 1.0000 Uiso R . . . . . .
H471 H 0.5132 0.7631 0.4649 0.0416 1.0000 Uiso R . . . . . .
H492 H 0.5540 0.9125 0.4952 0.0629 1.0000 Uiso R . . . . . .
H491 H 0.5655 0.9472 0.5696 0.0629 1.0000 Uiso R . . . . . .
H493 H 0.4506 0.9148 0.5387 0.0631 1.0000 Uiso R . . . . . .
H502 H 0.5773 0.5928 0.6974 0.0588 1.0000 Uiso R . . . . . .
H501 H 0.6080 0.6899 0.7288 0.0590 1.0000 Uiso R . . . . . .
H503 H 0.4890 0.6457 0.7272 0.0591 1.0000 Uiso R . . . . . .
H601 H 0.7711 0.7079 0.6592 0.0498 1.0000 Uiso R . . . . . .
H611 H 0.7655 0.7344 0.7846 0.0491 1.0000 Uiso R . . . . . .
H621 H 0.9278 0.8490 0.8199 0.0588 1.0000 Uiso R . . . . . .
H631 H 1.0379 0.8914 0.7153 0.0616 1.0000 Uiso R . . . . . .
H641 H 0.9402 0.8053 0.6157 0.0570 1.0000 Uiso R . . . . . .
H661 H 0.2538 0.5956 0.5832 0.0590 1.0000 Uiso R . . . . . .
H662 H 0.2006 0.5136 0.6267 0.0594 1.0000 Uiso R . . . . . .
H672 H 0.3137 0.4674 0.5433 0.0531 1.0000 Uiso R . . . . . .
H671 H 0.2307 0.4941 0.4886 0.0535 1.0000 Uiso R . . . . . .
H692 H 0.2800 0.3184 0.5067 0.0723 1.0000 Uiso R . . . . . .
H691 H 0.1880 0.3304 0.4551 0.0726 1.0000 Uiso R . . . . . .
H701 H 0.1551 0.2271 0.5690 0.0801 1.0000 Uiso R . . . . . .
H702 H 0.1712 0.1828 0.4983 0.0804 1.0000 Uiso R . . . . . .
H722 H 0.1221 0.6688 0.6235 0.0551 1.0000 Uiso R . . . . . .
H721 H 0.0152 0.6572 0.5808 0.0547 1.0000 Uiso R . . . . . .
H732 H -0.0143 0.6312 0.6953 0.0598 1.0000 Uiso R . . . . . .
H731 H 0.0401 0.5418 0.6850 0.0598 1.0000 Uiso R . . . . . .
H752 H -0.1844 0.5462 0.7193 0.0770 1.0000 Uiso R . . . . . .
H751 H -0.1314 0.4567 0.7124 0.0770 1.0000 Uiso R . . . . . .
H761 H -0.3149 0.4240 0.6901 0.0933 1.0000 Uiso R . . . . . .
H762 H -0.2990 0.4913 0.6305 0.0933 1.0000 Uiso R . . . . . .
H782 H -0.2914 0.2739 0.6574 0.0809 1.0000 Uiso R . . . . . .
H781 H -0.3757 0.3085 0.6108 0.0803 1.0000 Uiso R . . . . . .
H792 H -0.3183 0.1748 0.5678 0.0972 1.0000 Uiso R . . . . . .
H791 H -0.2853 0.2600 0.5219 0.0982 1.0000 Uiso R . . . . . .
H811 H -0.1862 0.1008 0.5233 0.0824 1.0000 Uiso R . . . . . .
H812 H -0.1528 0.1804 0.4721 0.0821 1.0000 Uiso R . . . . . .
H832 H 0.6957 1.0920 0.9658 0.0602 1.0000 Uiso R . . . . . .
H831 H 0.7571 1.0932 0.8970 0.0602 1.0000 Uiso R . . . . . .
H841 H 0.6063 1.1678 0.8847 0.0642 1.0000 Uiso R . . . . . .
H842 H 0.5892 1.0755 0.8427 0.0642 1.0000 Uiso R . . . . . .
H862 H 0.3583 1.1116 0.9237 0.0646 1.0000 Uiso R . . . . . .
H861 H 0.4287 1.1459 0.8602 0.0645 1.0000 Uiso R . . . . . .
H872 H 0.2953 1.0381 0.8214 0.0627 1.0000 Uiso R . . . . . .
H871 H 0.4035 0.9946 0.8196 0.0622 1.0000 Uiso R . . . . . .
H891 H 0.1882 0.8969 0.8333 0.0661 1.0000 Uiso R . . . . . .
H892 H 0.2949 0.8493 0.8277 0.0659 1.0000 Uiso R . . . . . .
H902 H 0.1630 0.8369 0.9399 0.0783 1.0000 Uiso R . . . . . .
H901 H 0.1606 0.7591 0.8833 0.0783 1.0000 Uiso R . . . . . .
H982 H 0.8150 0.8133 0.9337 0.0590 1.0000 Uiso R . . . . . .
H981 H 0.7249 0.8281 0.8786 0.0594 1.0000 Uiso R . . . . . .
H991 H 0.7817 0.9512 0.9856 0.0600 1.0000 Uiso R . . . . . .
H992 H 0.8306 0.9647 0.9119 0.0602 1.0000 Uiso R . . . . . .
H152 H -0.0175 0.1423 0.5734 0.0825 1.0000 Uiso R . . . . . .
H151 H -0.0099 0.1014 0.5008 0.0825 1.0000 Uiso R . . . . . .
H2002 H 0.3780 0.6877 1.0404 0.0770 0.466(4) Uiso R . P . 2 . .
H2001 H 0.3594 0.5953 0.9999 0.0766 0.466(4) Uiso R . P . 2 . .
H2021 H 0.5569 0.7269 1.0531 0.0663 0.466(4) Uiso R . P . 2 . .
H2022 H 0.5493 0.6239 1.0364 0.0664 0.466(4) Uiso R . P . 2 . .
H3021 H 0.3889 1.1310 0.6458 0.0409 0.453(4) Uiso R . P . 3 . .
H3051 H 0.1893 0.8983 0.6412 0.0411 0.453(4) Uiso R . P . 3 . .
H3071 H 0.2377 0.7742 0.6809 0.0521 0.453(4) Uiso R . P . 3 . .
H3072 H 0.3519 0.7657 0.7103 0.0523 0.453(4) Uiso R . P . 3 . .
H3073 H 0.3293 0.7542 0.6335 0.0519 0.453(4) Uiso R . P . 3 . .
H3082 H 0.5593 1.1465 0.6810 0.0752 0.453(4) Uiso R . P . 3 . .
H3081 H 0.5942 1.0721 0.7248 0.0748 0.453(4) Uiso R . P . 3 . .
H3083 H 0.6204 1.0722 0.6504 0.0748 0.453(4) Uiso R . P . 3 . .
H3121 H 0.3415 1.1037 0.6416 0.0413 0.547(4) Uiso R . P . 4 . .
H3151 H 0.1793 0.8577 0.6540 0.0406 0.547(4) Uiso R . P . 4 . .
H3173 H 0.2450 0.7436 0.7020 0.0521 0.547(4) Uiso R . P . 4 . .
H3172 H 0.3637 0.7489 0.7274 0.0520 0.547(4) Uiso R . P . 4 . .
H3171 H 0.3352 0.7250 0.6527 0.0520 0.547(4) Uiso R . P . 4 . .
H3183 H 0.5155 1.1353 0.6737 0.0753 0.547(4) Uiso R . P . 4 . .
H3182 H 0.5682 1.0719 0.7200 0.0748 0.547(4) Uiso R . P . 4 . .
H3181 H 0.5881 1.0685 0.6444 0.0750 0.547(4) Uiso R . P . 4 . .
H31 H 0.2455 0.3377 0.9094 0.0373 1.0000 Uiso R . . . . . .
H291 H 0.4777 0.2959 0.8206 0.0524 1.0000 Uiso R . . . . . .
H2051 H 0.5836 0.6450 1.0298 0.0656 0.534(4) Uiso R . P . 1 . .
H2052 H 0.5279 0.6104 0.9640 0.0656 0.534(4) Uiso R . P . 1 . .
H2031 H 0.3616 0.6036 0.9962 0.0770 0.534(4) Uiso R . P . 1 . .
H2032 H 0.4023 0.6460 0.9303 0.0770 0.534(4) Uiso R . P . 1 . .
H101 H -0.2461 0.2268 0.7815 0.0890 1.0000 Uiso R . . . . . .
H102 H -0.1432 0.2028 0.8147 0.0890 1.0000 Uiso R . . . . . .
H103 H -0.1362 0.2515 0.7478 0.0890 1.0000 Uiso R . . . . . .
H921 H 0.2222 0.6934 0.9967 0.0739 0.466(4) Uiso R . P . 2 . .
H922 H 0.2516 0.6495 0.9304 0.0739 0.466(4) Uiso R . P . 2 . .
H923 H 0.2432 0.6970 1.0060 0.0739 0.534(4) Uiso R . P . 1 . .
H924 H 0.2308 0.6520 0.9362 0.0739 0.534(4) Uiso R . P . 1 . .
H961 H 0.6997 0.6758 0.9609 0.0764 0.466(4) Uiso R . P . 2 . .
H962 H 0.6075 0.6937 0.9144 0.0764 0.466(4) Uiso R . P . 2 . .
H963 H 0.7005 0.6794 0.9673 0.0764 0.534(4) Uiso R . P . 1 . .
H964 H 0.6238 0.6979 0.9109 0.0764 0.534(4) Uiso R . P . 1 . .
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 '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'
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'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 '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 . 40.12(12) yes
C2 . Fe1 . C4 . 68.62(12) yes
C3 . Fe1 . C4 . 40.87(13) yes
C2 . Fe1 . C5 . 68.64(12) yes
C3 . Fe1 . C5 . 68.13(14) yes
C4 . Fe1 . C5 . 40.58(14) yes
C2 . Fe1 . C6 . 40.27(12) yes
C3 . Fe1 . C6 . 67.34(13) yes
C4 . Fe1 . C6 . 68.22(14) yes
C5 . Fe1 . C6 . 40.88(13) yes
C2 . Fe1 . C28 . 176.14(14) yes
C3 . Fe1 . C28 . 138.87(14) yes
C4 . Fe1 . C28 . 108.39(15) yes
C5 . Fe1 . C28 . 107.51(14) yes
C6 . Fe1 . C28 . 136.77(14) yes
C2 . Fe1 . C29 . 141.96(13) yes
C3 . Fe1 . C29 . 112.82(15) yes
C4 . Fe1 . C29 . 109.45(16) yes
C5 . Fe1 . C29 . 135.68(15) yes
C6 . Fe1 . C29 . 176.50(14) yes
C2 . Fe1 . C30 . 115.07(13) yes
C3 . Fe1 . C30 . 114.15(14) yes
C4 . Fe1 . C30 . 139.27(15) yes
C5 . Fe1 . C30 . 176.25(14) yes
C6 . Fe1 . C30 . 142.39(14) yes
C2 . Fe1 . C31 . 114.38(13) yes
C3 . Fe1 . C31 . 141.77(14) yes
C4 . Fe1 . C31 . 176.97(14) yes
C5 . Fe1 . C31 . 139.34(15) yes
C6 . Fe1 . C31 . 113.64(15) yes
C2 . Fe1 . C32 . 140.12(14) yes
C3 . Fe1 . C32 . 177.48(14) yes
C4 . Fe1 . C32 . 136.82(14) yes
C5 . Fe1 . C32 . 109.43(15) yes
C6 . Fe1 . C32 . 111.34(14) yes
C28 . Fe1 . C29 . 40.82(14) yes
C28 . Fe1 . C30 . 68.78(15) yes
C29 . Fe1 . C30 . 41.02(15) yes
C28 . Fe1 . C31 . 68.60(15) yes
C29 . Fe1 . C31 . 68.56(16) yes
C30 . Fe1 . C31 . 40.51(15) yes
C28 . Fe1 . C32 . 40.65(15) yes
C29 . Fe1 . C32 . 68.36(16) yes
C30 . Fe1 . C32 . 68.25(15) yes
C31 . Fe1 . C32 . 40.58(14) yes
Fe1 . C2 . C3 . 67.30(17) yes
Fe1 . C2 . C6 . 66.94(17) yes
C3 . C2 . C6 . 104.6(3) yes
Fe1 . C2 . B7 . 132.7(2) yes
C3 . C2 . B7 . 128.7(3) yes
C6 . C2 . B7 . 126.6(3) yes
C2 . C3 . Fe1 . 72.58(17) yes
C2 . C3 . C4 . 110.0(3) yes
Fe1 . C3 . C4 . 68.73(18) yes
C2 . C3 . H31 . 124.1 no
Fe1 . C3 . H31 . 125.6 no
C4 . C3 . H31 . 125.9 no
C3 . C4 . Fe1 . 70.41(18) yes
C3 . C4 . C5 . 107.7(3) yes
Fe1 . C4 . C5 . 69.79(19) yes
C3 . C4 . H41 . 126.7 no
Fe1 . C4 . H41 . 124.4 no
C5 . C4 . H41 . 125.6 no
C4 . C5 . Fe1 . 69.6(2) yes
C4 . C5 . C6 . 107.6(3) yes
Fe1 . C5 . C6 . 70.03(19) yes
C4 . C5 . H51 . 125.9 no
Fe1 . C5 . H51 . 125.5 no
C6 . C5 . H51 . 126.5 no
C2 . C6 . C5 . 110.1(3) yes
C2 . C6 . Fe1 . 72.79(18) yes
C5 . C6 . Fe1 . 69.09(19) yes
C2 . C6 . H61 . 125.0 no
C5 . C6 . H61 . 124.9 no
Fe1 . C6 . H61 . 122.4 no
C2 . B7 . C8 . 116.9(2) yes
C2 . B7 . C17 . 101.6(2) yes
C8 . B7 . C17 . 100.1(2) yes
C2 . B7 . C19 . 110.6(2) yes
C8 . B7 . C19 . 112.1(2) yes
C17 . B7 . C19 . 114.9(2) yes
B7 . C8 . C9 . 117.9(3) yes
B7 . C8 . C151 . 126.5(3) yes
C9 . C8 . C151 . 115.5(3) yes
C8 . C9 . C10 . 122.8(3) yes
C8 . C9 . C11 . 122.1(3) yes
C10 . C9 . C11 . 115.1(3) yes
C9 . C10 . H101 . 110.4 no
C9 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 108.5 no
C9 . C10 . H103 . 110.4 no
H101 . C10 . H103 . 108.6 no
H102 . C10 . H103 . 108.5 no
C9 . C11 . C12 . 119.3(3) yes
C9 . C11 . H111 . 119.4 no
C12 . C11 . H111 . 121.3 no
C11 . C12 . F13 . 119.2(3) yes
C11 . C12 . C14 . 121.6(3) yes
F13 . C12 . C14 . 119.2(4) yes
C12 . C14 . C151 . 120.2(3) yes
C12 . C14 . H141 . 120.8 no
C151 . C14 . H141 . 119.0 no
C8 . C151 . C14 . 121.3(3) yes
C8 . C151 . C16 . 124.6(3) yes
C14 . C151 . C16 . 114.1(3) yes
C151 . C16 . H161 . 110.5 no
C151 . C16 . H162 . 110.3 no
H161 . C16 . H162 . 109.0 no
C151 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 108.5 no
H162 . C16 . H163 . 108.8 no
B7 . C17 . N18 . 172.0(3) yes
B7 . C19 . C20 . 124.7(3) yes
B7 . C19 . C26 . 119.3(3) yes
C20 . C19 . C26 . 116.0(3) yes
C19 . C20 . C21 . 123.9(3) yes
C19 . C20 . C22 . 121.1(3) yes
C21 . C20 . C22 . 115.0(3) yes
C20 . C21 . H211 . 108.3 no
C20 . C21 . H212 . 111.1 no
H211 . C21 . H212 . 109.0 no
C20 . C21 . H213 . 111.0 no
H211 . C21 . H213 . 108.7 no
H212 . C21 . H213 . 108.7 no
C20 . C22 . C23 . 119.9(3) yes
C20 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . F24 . 118.8(3) yes
C22 . C23 . C25 . 121.8(3) yes
F24 . C23 . C25 . 119.4(3) yes
C23 . C25 . C26 . 119.4(3) yes
C23 . C25 . H251 . 121.3 no
C26 . C25 . H251 . 119.3 no
C19 . C26 . C25 . 121.8(3) yes
C19 . C26 . C27 . 122.4(3) yes
C25 . C26 . C27 . 115.7(3) yes
C26 . C27 . H271 . 109.1 no
C26 . C27 . H273 . 112.1 no
H271 . C27 . H273 . 110.3 no
C26 . C27 . H272 . 109.4 no
H271 . C27 . H272 . 107.8 no
H273 . C27 . H272 . 108.0 no
Fe1 . C28 . C29 . 69.68(19) yes
Fe1 . C28 . C32 . 69.81(19) yes
C29 . C28 . C32 . 107.7(3) yes
Fe1 . C28 . H281 . 124.7 no
C29 . C28 . H281 . 126.1 no
C32 . C28 . H281 . 126.1 no
C28 . C29 . Fe1 . 69.50(19) yes
C28 . C29 . C30 . 107.8(3) yes
Fe1 . C29 . C30 . 69.6(2) yes
C28 . C29 . H291 . 125.3 no
Fe1 . C29 . H291 . 122.9 no
C30 . C29 . H291 . 126.7 no
C29 . C30 . Fe1 . 69.3(2) yes
C29 . C30 . C31 . 107.9(3) yes
Fe1 . C30 . C31 . 69.9(2) yes
C29 . C30 . H301 . 126.7 no
Fe1 . C30 . H301 . 125.5 no
C31 . C30 . H301 . 125.3 no
C30 . C31 . Fe1 . 69.6(2) yes
C30 . C31 . C32 . 107.9(3) yes
Fe1 . C31 . C32 . 69.4(2) yes
C30 . C31 . H311 . 126.8 no
Fe1 . C31 . H311 . 125.9 no
C32 . C31 . H311 . 125.3 no
C31 . C32 . C28 . 108.6(3) yes
C31 . C32 . Fe1 . 69.98(19) yes
C28 . C32 . Fe1 . 69.54(19) yes
C31 . C32 . H321 . 125.1 no
C28 . C32 . H321 . 126.2 no
Fe1 . C32 . H321 . 125.2 no
C34 . Fe33 . C35 . 40.36(12) yes
C34 . Fe33 . C36 . 68.72(14) yes
C35 . Fe33 . C36 . 40.82(13) yes
C34 . Fe33 . C37 . 68.46(14) yes
C35 . Fe33 . C37 . 67.96(15) yes
C36 . Fe33 . C37 . 40.47(16) yes
C34 . Fe33 . C38 . 40.25(12) yes
C35 . Fe33 . C38 . 67.69(14) yes
C36 . Fe33 . C38 . 68.60(16) yes
C37 . Fe33 . C38 . 41.07(14) yes
C34 . Fe33 . C60 . 112.48(13) yes
C35 . Fe33 . C60 . 139.24(14) yes
C36 . Fe33 . C60 . 178.09(16) yes
C37 . Fe33 . C60 . 141.16(16) yes
C38 . Fe33 . C60 . 113.29(15) yes
C34 . Fe33 . C61 . 116.13(13) yes
C35 . Fe33 . C61 . 113.84(14) yes
C36 . Fe33 . C61 . 137.85(16) yes
C37 . Fe33 . C61 . 174.93(16) yes
C38 . Fe33 . C61 . 143.86(14) yes
C34 . Fe33 . C62 . 144.65(14) yes
C35 . Fe33 . C62 . 114.77(15) yes
C36 . Fe33 . C62 . 109.80(17) yes
C37 . Fe33 . C62 . 134.46(17) yes
C38 . Fe33 . C62 . 174.56(15) yes
C34 . Fe33 . C63 . 174.95(15) yes
C35 . Fe33 . C63 . 141.85(15) yes
C36 . Fe33 . C63 . 110.43(17) yes
C37 . Fe33 . C63 . 107.51(17) yes
C38 . Fe33 . C63 . 134.69(16) yes
C34 . Fe33 . C64 . 136.79(14) yes
C35 . Fe33 . C64 . 176.90(16) yes
C36 . Fe33 . C64 . 139.45(16) yes
C37 . Fe33 . C64 . 110.41(17) yes
C38 . Fe33 . C64 . 109.31(16) yes
C60 . Fe33 . C61 . 40.41(14) yes
C60 . Fe33 . C62 . 68.34(16) yes
C61 . Fe33 . C62 . 40.53(15) yes
C60 . Fe33 . C63 . 68.50(16) yes
C61 . Fe33 . C63 . 68.02(16) yes
C62 . Fe33 . C63 . 40.39(16) yes
C60 . Fe33 . C64 . 40.65(15) yes
C61 . Fe33 . C64 . 68.02(15) yes
C62 . Fe33 . C64 . 68.29(16) yes
C63 . Fe33 . C64 . 40.84(16) yes
Fe33 . C34 . C35 . 67.61(18) yes
Fe33 . C34 . C38 . 67.05(19) yes
C35 . C34 . C38 . 105.2(3) yes
Fe33 . C34 . B39 . 132.5(2) yes
C35 . C34 . B39 . 125.4(3) yes
C38 . C34 . B39 . 129.2(3) yes
C34 . C35 . Fe33 . 72.03(18) yes
C34 . C35 . C36 . 109.7(3) yes
Fe33 . C35 . C36 . 68.8(2) yes
C34 . C35 . H351 . 124.7 no
Fe33 . C35 . H351 . 123.7 no
C36 . C35 . H351 . 125.6 no
C35 . C36 . Fe33 . 70.37(19) yes
C35 . C36 . C37 . 107.4(3) yes
Fe33 . C36 . C37 . 69.5(2) yes
C35 . C36 . H361 . 126.8 no
Fe33 . C36 . H361 . 125.7 no
C37 . C36 . H361 . 125.7 no
C36 . C37 . Fe33 . 70.0(2) yes
C36 . C37 . C38 . 108.3(3) yes
Fe33 . C37 . C38 . 69.9(2) yes
C36 . C37 . H371 . 122.7 no
Fe33 . C37 . H371 . 108.6 no
C38 . C37 . H371 . 125.3 no
C34 . C38 . C37 . 109.3(3) yes
C34 . C38 . Fe33 . 72.70(19) yes
C37 . C38 . Fe33 . 69.1(2) yes
C34 . C38 . H382 . 123.7 no
C37 . C38 . H382 . 124.6 no
Fe33 . C38 . H382 . 110.6 no
C34 . B39 . C40 . 102.8(2) yes
C34 . B39 . C42 . 110.8(2) yes
C40 . B39 . C42 . 116.4(3) yes
C34 . B39 . C300 . 117.3(3) yes
C40 . B39 . C300 . 101.6(3) yes
C42 . B39 . C300 . 108.0(3) yes
B39 . C40 . N41 . 171.4(3) yes
B39 . C42 . C43 . 125.1(3) yes
B39 . C42 . C48 . 119.0(3) yes
C43 . C42 . C48 . 115.9(3) yes
C42 . C43 . C44 . 121.3(3) yes
C42 . C43 . C50 . 123.2(3) yes
C44 . C43 . C50 . 115.6(3) yes
C43 . C44 . C45 . 119.6(3) yes
C43 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . F46 . 119.3(3) yes
C44 . C45 . C47 . 121.8(3) yes
F46 . C45 . C47 . 118.8(3) yes
C45 . C47 . C48 . 119.9(3) yes
C45 . C47 . H471 . 120.5 no
C48 . C47 . H471 . 119.6 no
C42 . C48 . C47 . 121.4(3) yes
C42 . C48 . C49 . 123.8(3) yes
C47 . C48 . C49 . 114.7(3) yes
C48 . C49 . H492 . 109.6 no
C48 . C49 . H491 . 110.8 no
H492 . C49 . H491 . 109.7 no
C48 . C49 . H493 . 108.3 no
H492 . C49 . H493 . 109.3 no
H491 . C49 . H493 . 109.2 no
C43 . C50 . H502 . 108.4 no
C43 . C50 . H501 . 110.6 no
H502 . C50 . H501 . 109.8 no
C43 . C50 . H503 . 110.3 no
H502 . C50 . H503 . 109.1 no
H501 . C50 . H503 . 108.7 no
Fe33 . C60 . C61 . 70.1(2) yes
Fe33 . C60 . C64 . 69.7(2) yes
C61 . C60 . C64 . 107.8(3) yes
Fe33 . C60 . H601 . 125.3 no
C61 . C60 . H601 . 126.6 no
C64 . C60 . H601 . 125.5 no
C60 . C61 . Fe33 . 69.5(2) yes
C60 . C61 . C62 . 108.4(3) yes
Fe33 . C61 . C62 . 69.7(2) yes
C60 . C61 . H611 . 125.1 no
Fe33 . C61 . H611 . 125.8 no
C62 . C61 . H611 . 126.4 no
C61 . C62 . Fe33 . 69.7(2) yes
C61 . C62 . C63 . 107.8(3) yes
Fe33 . C62 . C63 . 69.4(2) yes
C61 . C62 . H621 . 125.9 no
Fe33 . C62 . H621 . 124.7 no
C63 . C62 . H621 . 126.3 no
C62 . C63 . Fe33 . 70.2(2) yes
C62 . C63 . C64 . 108.2(4) yes
Fe33 . C63 . C64 . 69.7(2) yes
C62 . C63 . H631 . 126.0 no
Fe33 . C63 . H631 . 126.1 no
C64 . C63 . H631 . 125.9 no
C63 . C64 . C60 . 107.8(3) yes
C63 . C64 . Fe33 . 69.5(2) yes
C60 . C64 . Fe33 . 69.6(2) yes
C63 . C64 . H641 . 125.6 no
C60 . C64 . H641 . 126.5 no
Fe33 . C64 . H641 . 124.7 no
C66 . O65 . C72 . 112.7(3) yes
O65 . C66 . C67 . 109.1(3) yes
O65 . C66 . H661 . 108.4 no
C67 . C66 . H661 . 110.2 no
O65 . C66 . H662 . 110.5 no
C67 . C66 . H662 . 108.8 no
H661 . C66 . H662 . 109.8 no
C66 . C67 . O68 . 108.6(3) yes
C66 . C67 . H672 . 108.7 no
O68 . C67 . H672 . 109.6 no
C66 . C67 . H671 . 110.8 no
O68 . C67 . H671 . 109.4 no
H672 . C67 . H671 . 109.9 no
C67 . O68 . C69 . 113.4(3) yes
O68 . C69 . C70 . 108.9(4) yes
O68 . C69 . H692 . 109.6 no
C70 . C69 . H692 . 109.6 no
O68 . C69 . H691 . 109.7 no
C70 . C69 . H691 . 109.6 no
H692 . C69 . H691 . 109.4 no
C69 . C70 . O71 . 108.8(4) yes
C69 . C70 . H701 . 108.4 no
O71 . C70 . H701 . 109.9 no
C69 . C70 . H702 . 110.4 no
O71 . C70 . H702 . 110.1 no
H701 . C70 . H702 . 109.3 no
C70 . O71 . C15 . 112.2(4) yes
O65 . C72 . C73 . 113.4(3) yes
O65 . C72 . H722 . 109.9 no
C73 . C72 . H722 . 110.3 no
O65 . C72 . H721 . 106.1 no
C73 . C72 . H721 . 107.9 no
H722 . C72 . H721 . 109.0 no
C72 . C73 . O74 . 107.8(3) yes
C72 . C73 . H732 . 109.6 no
O74 . C73 . H732 . 110.4 no
C72 . C73 . H731 . 108.8 no
O74 . C73 . H731 . 110.0 no
H732 . C73 . H731 . 110.2 no
C73 . O74 . C75 . 112.4(3) yes
O74 . C75 . C76 . 108.3(4) yes
O74 . C75 . H752 . 109.9 no
C76 . C75 . H752 . 112.1 no
O74 . C75 . H751 . 109.0 no
C76 . C75 . H751 . 108.5 no
H752 . C75 . H751 . 109.0 no
C75 . C76 . O77 . 111.2(4) yes
C75 . C76 . H761 . 110.5 no
O77 . C76 . H761 . 109.7 no
C75 . C76 . H762 . 108.9 no
O77 . C76 . H762 . 107.5 no
H761 . C76 . H762 . 109.0 no
C76 . O77 . C78 . 117.1(4) yes
O77 . C78 . C79 . 113.1(4) yes
O77 . C78 . H782 . 107.6 no
C79 . C78 . H782 . 107.2 no
O77 . C78 . H781 . 109.0 no
C79 . C78 . H781 . 110.7 no
H782 . C78 . H781 . 109.0 no
C78 . C79 . O80 . 114.4(4) yes
C78 . C79 . H792 . 112.2 no
O80 . C79 . H792 . 110.4 no
C78 . C79 . H791 . 106.5 no
O80 . C79 . H791 . 102.1 no
H792 . C79 . H791 . 110.7 no
C79 . O80 . C81 . 115.5(4) yes
O80 . C81 . C15 . 107.0(4) yes
O80 . C81 . H811 . 109.6 no
C15 . C81 . H811 . 110.9 no
O80 . C81 . H812 . 108.1 no
C15 . C81 . H812 . 110.6 no
H811 . C81 . H812 . 110.6 no
C83 . O82 . C99 . 113.6(3) yes
O82 . C83 . C84 . 108.5(3) yes
O82 . C83 . H832 . 109.5 no
C84 . C83 . H832 . 110.4 no
O82 . C83 . H831 . 108.5 no
C84 . C83 . H831 . 109.8 no
H832 . C83 . H831 . 110.1 no
C83 . C84 . O85 . 109.8(3) yes
C83 . C84 . H841 . 110.4 no
O85 . C84 . H841 . 108.6 no
C83 . C84 . H842 . 109.1 no
O85 . C84 . H842 . 108.4 no
H841 . C84 . H842 . 110.6 no
C84 . O85 . C86 . 112.5(3) yes
O85 . C86 . C87 . 113.1(3) yes
O85 . C86 . H862 . 107.2 no
C87 . C86 . H862 . 108.8 no
O85 . C86 . H861 . 108.3 no
C87 . C86 . H861 . 108.7 no
H862 . C86 . H861 . 110.7 no
C86 . C87 . O88 . 108.5(3) yes
C86 . C87 . H872 . 110.6 no
O88 . C87 . H872 . 109.9 no
C86 . C87 . H871 . 109.3 no
O88 . C87 . H871 . 109.3 no
H872 . C87 . H871 . 109.2 no
C87 . O88 . C89 . 112.7(3) yes
O88 . C89 . C90 . 108.5(3) yes
O88 . C89 . H891 . 109.7 no
C90 . C89 . H891 . 110.6 no
O88 . C89 . H892 . 107.8 no
C90 . C89 . H892 . 108.8 no
H891 . C89 . H892 . 111.4 no
C89 . C90 . O91 . 108.1(4) yes
C89 . C90 . H902 . 109.4 no
O91 . C90 . H902 . 110.6 no
C89 . C90 . H901 . 108.2 no
O91 . C90 . H901 . 110.2 no
H902 . C90 . H901 . 110.3 no
C90 . O91 . C92 . 118.0(4) yes
O91 . C92 . C203 . 110.4(5) yes
O91 . C92 . H923 . 109.2 no
C203 . C92 . H923 . 109.4 no
O91 . C92 . H924 . 109.2 no
C203 . C92 . H924 . 109.1 no
H923 . C92 . H924 . 109.5 no
O97 . C96 . C205 . 119.5(6) yes
O97 . C96 . H963 . 107.2 no
C205 . C96 . H963 . 107.1 no
O97 . C96 . H964 . 106.9 no
C205 . C96 . H964 . 106.5 no
H963 . C96 . H964 . 109.5 no
C96 . O97 . C98 . 113.3(3) yes
O97 . C98 . C99 . 109.6(3) yes
O97 . C98 . H982 . 109.4 no
C99 . C98 . H982 . 108.9 no
O97 . C98 . H981 . 109.2 no
C99 . C98 . H981 . 108.3 no
H982 . C98 . H981 . 111.4 no
C98 . C99 . O82 . 108.0(3) yes
C98 . C99 . H991 . 110.0 no
O82 . C99 . H991 . 109.0 no
C98 . C99 . H992 . 109.7 no
O82 . C99 . H992 . 109.0 no
H991 . C99 . H992 . 111.1 no
C81 . C15 . O71 . 109.3(4) yes
C81 . C15 . H152 . 108.6 no
O71 . C15 . H152 . 110.1 no
C81 . C15 . H151 . 108.9 no
O71 . C15 . H151 . 109.9 no
H152 . C15 . H151 . 110.0 no
C92 . C200 . O201 . 110.3(8) yes
C92 . C200 . H2002 . 108.8 no
O201 . C200 . H2002 . 107.4 no
C92 . C200 . H2001 . 111.2 no
O201 . C200 . H2001 . 110.3 no
H2002 . C200 . H2001 . 108.8 no
C200 . O201 . C202 . 100.8(7) yes
O201 . C202 . C96 . 85.1(6) yes
O201 . C202 . H2021 . 117.0 no
C96 . C202 . H2021 . 114.6 no
O201 . C202 . H2022 . 114.5 no
C96 . C202 . H2022 . 116.4 no
H2021 . C202 . H2022 . 108.1 no
C92 . C203 . O204 . 114.3(8) yes
C92 . C203 . H2031 . 108.4 no
O204 . C203 . H2031 . 108.0 no
C92 . C203 . H2032 . 108.4 no
O204 . C203 . H2032 . 108.2 no
H2031 . C203 . H2032 . 109.5 no
C203 . O204 . C205 . 95.9(6) yes
O204 . C205 . C96 . 118.1(6) yes
O204 . C205 . H2051 . 106.4 no
C96 . C205 . H2051 . 106.2 no
O204 . C205 . H2052 . 107.7 no
C96 . C205 . H2052 . 108.8 no
H2051 . C205 . H2052 . 109.5 no
B39 . C300 . C301 . 119.7(4) yes
B39 . C300 . C306 . 125.6(4) yes
C301 . C300 . C306 . 114.2(5) yes
C300 . C301 . C302 . 116.6(6) yes
C300 . C301 . C308 . 126.7(7) yes
C302 . C301 . C308 . 116.7(8) yes
C301 . C302 . C303 . 121.1(7) yes
C301 . C302 . H3021 . 119.1 no
C303 . C302 . H3021 . 119.8 no
C302 . C303 . F304 . 119.9(7) yes
C302 . C303 . C305 . 122.8(7) yes
F304 . C303 . C305 . 117.3(8) yes
C303 . C305 . C306 . 116.3(7) yes
C303 . C305 . H3051 . 122.6 no
C306 . C305 . H3051 . 121.1 no
C305 . C306 . C300 . 128.8(7) yes
C305 . C306 . C307 . 112.6(7) yes
C300 . C306 . C307 . 118.6(6) yes
C306 . C307 . H3071 . 108.7 no
C306 . C307 . H3072 . 110.1 no
H3071 . C307 . H3072 . 109.8 no
C306 . C307 . H3073 . 109.2 no
H3071 . C307 . H3073 . 108.7 no
H3072 . C307 . H3073 . 110.3 no
C301 . C308 . H3082 . 111.6 no
C301 . C308 . H3081 . 110.0 no
H3082 . C308 . H3081 . 108.3 no
C301 . C308 . H3083 . 110.4 no
H3082 . C308 . H3083 . 108.4 no
H3081 . C308 . H3083 . 108.1 no
B39 . C310 . C311 . 133.4(4) yes
B39 . C310 . C316 . 110.8(3) yes
C311 . C310 . C316 . 115.8(4) yes
C310 . C311 . C312 . 124.7(6) yes
C310 . C311 . C318 . 120.2(6) yes
C312 . C311 . C318 . 115.0(6) yes
C311 . C312 . C313 . 116.2(6) yes
C311 . C312 . H3121 . 122.5 no
C313 . C312 . H3121 . 121.2 no
C312 . C313 . F314 . 115.4(7) yes
C312 . C313 . C315 . 124.9(6) yes
F314 . C313 . C315 . 119.7(6) yes
C313 . C315 . C316 . 120.1(6) yes
C313 . C315 . H3151 . 120.6 no
C316 . C315 . H3151 . 119.3 no
C310 . C316 . C315 . 117.1(5) yes
C310 . C316 . C317 . 127.1(5) yes
C315 . C316 . C317 . 115.9(6) yes
C316 . C317 . H3173 . 108.9 no
C316 . C317 . H3172 . 110.5 no
H3173 . C317 . H3172 . 109.2 no
C316 . C317 . H3171 . 109.7 no
H3173 . C317 . H3171 . 108.7 no
H3172 . C317 . H3171 . 109.8 no
C311 . C318 . H3183 . 108.6 no
C311 . C318 . H3182 . 111.1 no
H3183 . C318 . H3182 . 109.0 no
C311 . C318 . H3181 . 110.7 no
H3183 . C318 . H3181 . 108.5 no
H3182 . C318 . H3181 . 108.7 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 . 2.124(3) yes
Fe1 . C3 . 2.053(3) yes
Fe1 . C4 . 2.031(3) yes
Fe1 . C5 . 2.033(3) yes
Fe1 . C6 . 2.046(3) yes
Fe1 . C28 . 2.044(3) yes
Fe1 . C29 . 2.047(3) yes
Fe1 . C30 . 2.051(4) yes
Fe1 . C31 . 2.055(4) yes
Fe1 . C32 . 2.048(3) yes
C2 . C3 . 1.434(4) yes
C2 . C6 . 1.437(4) yes
C2 . B7 . 1.635(4) yes
C3 . C4 . 1.426(4) yes
C3 . H31 . 0.980 no
C4 . C5 . 1.409(5) yes
C4 . H41 . 0.982 no
C5 . C6 . 1.424(4) yes
C5 . H51 . 0.990 no
C6 . H61 . 0.996 no
B7 . C8 . 1.679(4) yes
B7 . C17 . 1.613(4) yes
B7 . C19 . 1.656(4) yes
C8 . C9 . 1.425(4) yes
C8 . C151 . 1.419(4) yes
C9 . C10 . 1.514(5) yes
C9 . C11 . 1.396(4) yes
C10 . H101 . 0.955 no
C10 . H102 . 0.956 no
C10 . H103 . 0.956 no
C11 . C12 . 1.367(5) yes
C11 . H111 . 0.939 no
C12 . F13 . 1.380(4) yes
C12 . C14 . 1.357(5) yes
C14 . C151 . 1.402(5) yes
C14 . H141 . 0.949 no
C151 . C16 . 1.520(5) yes
C16 . H161 . 0.970 no
C16 . H162 . 0.973 no
C16 . H163 . 0.964 no
C17 . N18 . 1.158(4) yes
C19 . C20 . 1.421(4) yes
C19 . C26 . 1.419(4) yes
C20 . C21 . 1.508(4) yes
C20 . C22 . 1.396(4) yes
C21 . H211 . 0.943 no
C21 . H212 . 0.961 no
C21 . H213 . 0.973 no
C22 . C23 . 1.365(5) yes
C22 . H221 . 0.941 no
C23 . F24 . 1.376(3) yes
C23 . C25 . 1.363(5) yes
C25 . C26 . 1.393(4) yes
C25 . H251 . 0.959 no
C26 . C27 . 1.519(4) yes
C27 . H271 . 0.960 no
C27 . H273 . 0.968 no
C27 . H272 . 0.961 no
C28 . C29 . 1.427(5) yes
C28 . C32 . 1.421(5) yes
C28 . H281 . 0.985 no
C29 . C30 . 1.435(5) yes
C29 . H291 . 0.991 no
C30 . C31 . 1.421(5) yes
C30 . H301 . 0.988 no
C31 . C32 . 1.423(5) yes
C31 . H311 . 0.976 no
C32 . H321 . 0.985 no
Fe33 . C34 . 2.115(3) yes
Fe33 . C35 . 2.056(3) yes
Fe33 . C36 . 2.035(4) yes
Fe33 . C37 . 2.029(4) yes
Fe33 . C38 . 2.040(4) yes
Fe33 . C60 . 2.042(4) yes
Fe33 . C61 . 2.049(4) yes
Fe33 . C62 . 2.049(4) yes
Fe33 . C63 . 2.040(4) yes
Fe33 . C64 . 2.043(4) yes
C34 . C35 . 1.440(4) yes
C34 . C38 . 1.431(4) yes
C34 . B39 . 1.632(5) yes
C35 . C36 . 1.427(5) yes
C35 . H351 . 0.980 no
C36 . C37 . 1.406(6) yes
C36 . H361 . 0.982 no
C37 . C38 . 1.427(5) yes
C37 . H371 . 0.964 no
C38 . H382 . 0.961 no
B39 . C40 . 1.620(5) yes
B39 . C42 . 1.656(4) yes
B39 . C300 . 1.686(5) yes
C40 . N41 . 1.148(4) yes
C42 . C43 . 1.422(4) yes
C42 . C48 . 1.422(4) yes
C43 . C44 . 1.407(4) yes
C43 . C50 . 1.506(4) yes
C44 . C45 . 1.358(5) yes
C44 . H441 . 0.945 no
C45 . F46 . 1.370(3) yes
C45 . C47 . 1.360(5) yes
C47 . C48 . 1.397(4) yes
C47 . H471 . 0.935 no
C48 . C49 . 1.517(4) yes
C49 . H492 . 0.965 no
C49 . H491 . 0.973 no
C49 . H493 . 0.976 no
C50 . H502 . 0.966 no
C50 . H501 . 0.958 no
C50 . H503 . 0.960 no
C60 . C61 . 1.413(5) yes
C60 . C64 . 1.419(5) yes
C60 . H601 . 0.993 no
C61 . C62 . 1.419(5) yes
C61 . H611 . 0.974 no
C62 . C63 . 1.412(6) yes
C62 . H621 . 0.989 no
C63 . C64 . 1.424(6) yes
C63 . H631 . 0.996 no
C64 . H641 . 0.996 no
O65 . C66 . 1.429(4) yes
O65 . C72 . 1.436(4) yes
C66 . C67 . 1.490(6) yes
C66 . H661 . 0.976 no
C66 . H662 . 0.985 no
C67 . O68 . 1.420(4) yes
C67 . H672 . 0.990 no
C67 . H671 . 0.987 no
O68 . C69 . 1.412(5) yes
C69 . C70 . 1.482(7) yes
C69 . H692 . 0.965 no
C69 . H691 . 0.986 no
C70 . O71 . 1.423(5) yes
C70 . H701 . 0.972 no
C70 . H702 . 0.979 no
O71 . C15 . 1.419(5) yes
C72 . C73 . 1.497(6) yes
C72 . H722 . 0.972 no
C72 . H721 . 0.979 no
C73 . O74 . 1.426(5) yes
C73 . H732 . 0.971 no
C73 . H731 . 0.978 no
O74 . C75 . 1.429(5) yes
C75 . C76 . 1.483(8) yes
C75 . H752 . 0.975 no
C75 . H751 . 0.969 no
C76 . O77 . 1.427(6) yes
C76 . H761 . 0.977 no
C76 . H762 . 0.975 no
O77 . C78 . 1.358(6) yes
C78 . C79 . 1.478(8) yes
C78 . H782 . 0.961 no
C78 . H781 . 0.968 no
C79 . O80 . 1.357(6) yes
C79 . H792 . 0.983 no
C79 . H791 . 0.972 no
O80 . C81 . 1.417(6) yes
C81 . C15 . 1.459(8) yes
C81 . H811 . 0.990 no
C81 . H812 . 0.972 no
O82 . C83 . 1.418(5) yes
O82 . C99 . 1.417(4) yes
C83 . C84 . 1.507(6) yes
C83 . H832 . 0.965 no
C83 . H831 . 0.984 no
C84 . O85 . 1.416(4) yes
C84 . H841 . 0.976 no
C84 . H842 . 0.967 no
O85 . C86 . 1.443(5) yes
C86 . C87 . 1.493(6) yes
C86 . H862 . 0.992 no
C86 . H861 . 0.980 no
C87 . O88 . 1.418(5) yes
C87 . H872 . 0.983 no
C87 . H871 . 0.972 no
O88 . C89 . 1.424(5) yes
C89 . C90 . 1.484(7) yes
C89 . H891 . 0.979 no
C89 . H892 . 0.973 no
C90 . O91 . 1.406(5) yes
C90 . H902 . 0.991 no
C90 . H901 . 0.977 no
O91 . C92 . 1.386(5) yes
C92 . C203 . 1.422(12) yes
C92 . H923 . 0.950 no
C92 . H924 . 0.950 no
C96 . O97 . 1.402(5) yes
C96 . C205 . 1.354(10) yes
C96 . H963 . 0.950 no
C96 . H964 . 0.950 no
O97 . C98 . 1.421(5) yes
C98 . C99 . 1.493(6) yes
C98 . H982 . 0.984 no
C98 . H981 . 0.991 no
C99 . H991 . 0.988 no
C99 . H992 . 0.981 no
C15 . H152 . 0.968 no
C15 . H151 . 0.973 no
C200 . O201 . 1.393(13) yes
C200 . H2002 . 0.968 no
C200 . H2001 . 0.979 no
O201 . C202 . 1.610(11) yes
C202 . H2021 . 0.963 no
C202 . H2022 . 0.968 no
C203 . O204 . 1.434(12) yes
C203 . H2031 . 0.950 no
C203 . H2032 . 0.950 no
O204 . C205 . 1.658(10) yes
C205 . H2051 . 0.950 no
C205 . H2052 . 0.950 no
C300 . C301 . 1.565(9) yes
C300 . C306 . 1.307(8) yes
C301 . C302 . 1.407(11) yes
C301 . C308 . 1.471(12) yes
C302 . C303 . 1.394(11) yes
C302 . H3021 . 0.936 no
C303 . F304 . 1.384(9) yes
C303 . C305 . 1.346(11) yes
C305 . C306 . 1.413(11) yes
C305 . H3051 . 0.931 no
C306 . C307 . 1.519(10) yes
C307 . H3071 . 0.964 no
C307 . H3072 . 0.970 no
C307 . H3073 . 0.959 no
C308 . H3082 . 0.963 no
C308 . H3081 . 0.952 no
C308 . H3083 . 0.959 no
C310 . C311 . 1.313(8) yes
C310 . C316 . 1.550(7) yes
C311 . C312 . 1.444(9) yes
C311 . C318 . 1.518(10) yes
C312 . C313 . 1.347(9) yes
C312 . H3121 . 0.935 no
C313 . F314 . 1.400(8) yes
C313 . C315 . 1.350(9) yes
C315 . C316 . 1.400(9) yes
C315 . H3151 . 0.937 no
C316 . C317 . 1.484(8) yes
C317 . H3173 . 0.967 no
C317 . H3172 . 0.966 no
C317 . H3171 . 0.962 no
C318 . H3183 . 0.962 no
C318 . H3182 . 0.955 no
C318 . H3181 . 0.957 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C35 . H351 . O82 . 158 0.98 2.56 3.487(7) yes
C64 . H641 . O71 2_666 162 1.00 2.58 3.544(7) yes
C72 . H721 . O71 2_566 156 0.98 2.60 3.516(7) yes
C86 . H862 . O97 2_677 148 0.99 2.59 3.470(7) yes
C307 . H3072 . C40 . 131 0.97 2.50 3.215(7) yes
C308 . H3081 . C35 . 125 0.95 2.47 3.117(7) yes
C317 . H3172 . C40 . 128 0.97 2.33 3.030(7) yes
