#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:39:46 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181628 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/84/7038427.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_7038427
loop_
_publ_author_name
'Mallov, Ian'
'Stephan, Douglas W.'
_publ_section_title
;
 Ferrocenyl-derived electrophilic phosphonium cations (EPCs) as Lewis acid
 catalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5568
_journal_page_last               5574
_journal_paper_doi               10.1039/c6dt00105j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C34 H28 F2 Fe P2, 2(B C24 F20), C3.5 H3.5'
_chemical_formula_sum            'C85.5 H31.5 B2 F42 Fe P2'
_chemical_formula_weight         1996.08
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                74.451(2)
_cell_angle_beta                 87.233(2)
_cell_angle_gamma                89.862(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2251(8)
_cell_length_b                   16.3787(10)
_cell_length_c                   17.2783(11)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.42
_cell_volume                     3873.6(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.03
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.9930
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67411
_diffrn_reflns_theta_full        27.5194
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0585 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.9705.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangualar
_exptl_crystal_F_000             1980.0156
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.1372
_refine_diff_density_min         -0.7100
_refine_diff_density_rms         0.1290
_refine_ls_d_res_high            0.7691
_refine_ls_d_res_low             11.0748
_refine_ls_goodness_of_fit_ref   1.0311
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         17730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0311
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+2.3230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              -20
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                11616
_reflns_number_total             17730
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt00105j2.cif
_cod_data_source_block           IM034_0m
_cod_depositor_comments
'Adding full bibliography for 7038425--7038428.cif.'
_cod_database_code               7038427
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: H51(0.5) C54(0.5) H54(0.5) C50(0.5) H50(0.5) C53(0.5) H53(0.5)
 C56(0.5) C52(0.5) H52(0.5) C57(0.5) H57(0.5) C55(0.5) H55(0.5) C49(0.5)
 H49(0.5) C61(0.5) H61a(0.5) H61b(0.5) H61c(0.5)
 Fixed Uiso: H59(0.11938) H60(0.14453) H61a(0.10155) H61b(0.10155) H61c(0.10155)
3.a Ternary CH refined with riding coordinates:
 C27(H27), C28(H28), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C6aa(H6aa)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C3aa(H3aa), C0aa(H0aa), C2aa(H2aa), C4aa(H4aa),
 C5aa(H5aa), C51(H51), C54(H54), C50(H50), C53(H53), C52(H52), C57(H57),
 C55(H55), C49(H49), C59(H59), C60(H60)
3.c Idealised Me refined as rotating group:
 C61(H61a,H61b,H61c)
;
_plat410_alert_2_a
;
PROBLEM: Short Intra H...H Contact  H52    ..  H56   ...  1.31 Ang.
RESPONSE: No chemically meaningful explanation, results from disorder.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_disorder_group
Fe1 Fe -0.16404(3) 0.85146(2) 0.23052(2) 0.02388(10) Uani 1.000000 . .
P1 P -0.22860(5) 0.82129(4) 0.42986(4) 0.02484(16) Uani 1.000000 . .
P2 P -0.17043(5) 0.82302(4) 0.04361(4) 0.02399(15) Uani 1.000000 . .
F1 F 0.08517(13) 1.01169(11) -0.61336(10) 0.0488(5) Uani 1.000000 . .
F2 F -0.02969(11) 0.89731(10) -0.50811(10) 0.0415(4) Uani 1.000000 . .
F3 F 0.04048(10) 0.78674(9) -0.38139(9) 0.0313(4) Uani 1.000000 . .
F4 F 0.34470(10) 0.90407(10) -0.46494(9) 0.0341(4) Uani 1.000000 . .
F5 F 0.27299(13) 1.01333(11) -0.58799(10) 0.0455(4) Uani 1.000000 . .
F6 F 0.40274(10) 0.64047(9) -0.32989(10) 0.0347(4) Uani 1.000000 . .
F7 F 0.30626(10) 0.90966(9) -0.30295(9) 0.0280(3) Uani 1.000000 . .
F8 F 0.61682(11) 0.82085(12) -0.26064(12) 0.0554(5) Uani 1.000000 . .
F9 F 0.57471(11) 0.67327(11) -0.29643(12) 0.0518(5) Uani 1.000000 . .
F10 F 0.09560(10) 0.60709(9) -0.27041(9) 0.0311(4) Uani 1.000000 . .
F11 F 0.09005(11) 0.47101(10) -0.32268(11) 0.0443(4) Uani 1.000000 . .
F12 F 0.32429(11) 0.72822(10) -0.47769(9) 0.0335(4) Uani 1.000000 . .
F13 F 0.31105(11) 0.59271(11) -0.53364(9) 0.0391(4) Uani 1.000000 . .
F14 F 0.09649(10) 0.88669(9) -0.28420(9) 0.0319(4) Uani 1.000000 . .
F15 F 0.02268(11) 0.86383(12) -0.13710(11) 0.0467(5) Uani 1.000000 . .
F16 F 0.05963(12) 0.72089(12) -0.01815(10) 0.0482(5) Uani 1.000000 . .
F17 F 0.18210(12) 0.60524(11) -0.05086(9) 0.0433(4) Uani 1.000000 . .
F18 F 0.26055(10) 0.62833(9) -0.19785(9) 0.0290(3) Uani 1.000000 . .
F19 F -0.21137(11) 0.91546(9) 0.42591(9) 0.0364(4) Uani 1.000000 . .
F20 F -0.06305(10) 0.80953(10) 0.04772(10) 0.0365(4) Uani 1.000000 . .
F21 F 0.08984(12) 0.36498(10) 0.07806(10) 0.0413(4) Uani 1.000000 . .
F22 F 0.31035(13) 0.85719(11) -0.12599(10) 0.0488(5) Uani 1.000000 . .
F23 F 0.60914(11) 0.53752(12) 0.38067(11) 0.0496(5) Uani 1.000000 . .
F24 F 0.44908(11) 0.44077(10) 0.41988(9) 0.0404(4) Uani 1.000000 . .
F25 F 0.29932(10) 0.47986(9) 0.33097(9) 0.0277(3) Uani 1.000000 . .
F26 F 0.46664(10) 0.71645(9) 0.16200(9) 0.0310(4) Uani 1.000000 . .
F27 F 0.61441(10) 0.67475(11) 0.25083(10) 0.0422(4) Uani 1.000000 . .
F28 F 0.11175(9) 0.53504(9) 0.31003(8) 0.0255(3) Uani 1.000000 . .
F29 F 0.03339(10) 0.58796(10) 0.42968(9) 0.0349(4) Uani 1.000000 . .
F30 F 0.08472(11) 0.73869(11) 0.45320(10) 0.0385(4) Uani 1.000000 . .
F31 F 0.22273(11) 0.83431(10) 0.35498(10) 0.0361(4) Uani 1.000000 . .
F32 F 0.30699(10) 0.78026(9) 0.23742(9) 0.0282(3) Uani 1.000000 . .
F33 F 0.17710(13) 0.88562(10) -0.01793(10) 0.0427(4) Uani 1.000000 . .
F34 F 0.16040(10) 0.78634(9) 0.12959(9) 0.0300(4) Uani 1.000000 . .
F35 F 0.42398(12) 0.71947(12) -0.08205(10) 0.0493(5) Uani 1.000000 . .
F36 F 0.40436(10) 0.61429(10) 0.06509(9) 0.0308(4) Uani 1.000000 . .
F37 F 0.07986(9) 0.62052(9) 0.15084(9) 0.0276(3) Uani 1.000000 . .
F38 F -0.00495(10) 0.50513(11) 0.09406(10) 0.0378(4) Uani 1.000000 . .
F39 F 0.27211(11) 0.34451(10) 0.11968(10) 0.0388(4) Uani 1.000000 . .
F40 F 0.35896(10) 0.45855(9) 0.17447(9) 0.0301(4) Uani 1.000000 . .
F100 F 0.47886(11) 0.93760(11) -0.26286(11) 0.0444(4) Uani 1.000000 . .
C7aa C 0.45928(19) 0.86444(17) -0.28116(17) 0.0296(6) Uani 1.000000 . .
C3 C 0.37071(17) 0.84781(16) -0.30165(15) 0.0235(6) Uani 1.000000 . .
C4 C 0.34411(16) 0.77488(16) -0.32094(14) 0.0201(5) Uani 1.000000 . .
C5 C 0.21448(16) 0.67550(16) -0.36929(15) 0.0207(5) Uani 1.000000 . .
C6 C 0.15366(17) 0.60794(16) -0.33513(16) 0.0241(6) Uani 1.000000 . .
C7 C 0.14733(18) 0.53598(17) -0.36220(17) 0.0287(6) Uani 1.000000 . .
C8 C 0.19933(19) 0.53018(17) -0.42915(17) 0.0301(6) Uani 1.000000 . .
F101 F 0.19462(12) 0.46045(11) -0.45613(11) 0.0466(5) Uani 1.000000 . .
C10 C 0.1209(2) 0.95716(18) -0.54834(16) 0.0325(7) Uani 1.000000 . .
C11 C 0.06307(19) 0.89977(18) -0.49522(17) 0.0297(6) Uani 1.000000 . .
C12 C 0.10099(18) 0.84310(16) -0.43036(15) 0.0242(6) Uani 1.000000 . .
C13 C 0.19554(17) 0.83971(15) -0.41373(15) 0.0210(5) Uani 1.000000 . .
C14 C 0.25054(18) 0.89939(16) -0.47007(16) 0.0251(6) Uani 1.000000 . .
C15 C 0.2147(2) 0.95731(17) -0.53573(16) 0.0310(6) Uani 1.000000 . .
C16 C 0.41693(18) 0.71701(17) -0.31648(16) 0.0261(6) Uani 1.000000 . .
C17 C 0.50718(18) 0.73180(18) -0.29760(18) 0.0334(7) Uani 1.000000 . .
C18 C 0.52902(18) 0.80568(19) -0.27977(18) 0.0355(7) Uani 1.000000 . .
C19 C 0.25807(18) 0.59675(18) -0.46810(16) 0.0275(6) Uani 1.000000 . .
C20 C 0.26355(17) 0.66597(16) -0.43747(15) 0.0232(6) Uani 1.000000 . .
C21 C 0.17935(16) 0.75595(16) -0.25064(15) 0.0206(5) Uani 1.000000 . .
C22 C 0.11925(17) 0.81375(17) -0.22963(16) 0.0252(6) Uani 1.000000 . .
C23 C 0.07924(18) 0.80328(19) -0.15240(17) 0.0315(7) Uani 1.000000 . .
C24 C 0.09871(19) 0.7326(2) -0.09304(17) 0.0340(7) Uani 1.000000 . .
C25 C 0.15982(19) 0.67415(18) -0.10933(16) 0.0301(6) Uani 1.000000 . .
C26 C 0.19937(17) 0.68791(16) -0.18599(15) 0.0238(6) Uani 1.000000 . .
C27 C -0.0920(2) 0.7383(2) 0.25866(17) 0.0433(8) Uani 1.000000 . .
H27 H -0.0815(2) 0.7003(2) 0.22247(17) 0.0520(10) Uiso 1.000000 R .
C28 C -0.1707(2) 0.73538(18) 0.31218(16) 0.0335(7) Uani 1.000000 . .
H28 H -0.2244(2) 0.69400(18) 0.32227(16) 0.0401(8) Uiso 1.000000 R .
C29 C -0.15863(18) 0.80216(17) 0.35013(15) 0.0257(6) Uani 1.000000 . .
C30 C -0.19147(17) 0.75749(16) 0.52184(15) 0.0250(6) Uani 1.000000 . .
C31 C -0.2320(2) 0.76750(18) 0.59418(16) 0.0338(7) Uani 1.000000 . .
H31 H -0.2793(2) 0.80858(18) 0.59375(16) 0.0405(8) Uiso 1.000000 R .
C32 C -0.2024(2) 0.71728(18) 0.66575(16) 0.0341(7) Uani 1.000000 . .
H32 H -0.2298(2) 0.72347(18) 0.71509(16) 0.0409(8) Uiso 1.000000 R .
C33 C -0.13315(18) 0.65775(17) 0.66650(17) 0.0301(6) Uani 1.000000 . .
H33 H -0.11226(18) 0.62418(17) 0.71635(17) 0.0361(8) Uiso 1.000000 R .
C34 C -0.09400(18) 0.64671(17) 0.59511(16) 0.0286(6) Uani 1.000000 . .
H34 H -0.04716(18) 0.60507(17) 0.59602(16) 0.0343(7) Uiso 1.000000 R .
C35 C -0.12321(17) 0.69637(16) 0.52257(16) 0.0251(6) Uani 1.000000 . .
H35 H -0.09682(17) 0.68882(16) 0.47343(16) 0.0301(7) Uiso 1.000000 R .
C36 C -0.35081(18) 0.81194(18) 0.42043(16) 0.0299(6) Uani 1.000000 . .
C37 C -0.4049(2) 0.8833(2) 0.3931(2) 0.0574(11) Uani 1.000000 . .
H37 H -0.3782(2) 0.9385(2) 0.3831(2) 0.0689(13) Uiso 1.000000 R .
C38 C -0.4997(2) 0.8722(3) 0.3806(2) 0.0828(16) Uani 1.000000 . .
H38 H -0.5383(2) 0.9202(3) 0.3620(2) 0.0993(19) Uiso 1.000000 R .
C39 C -0.5367(2) 0.7930(3) 0.3950(2) 0.0747(14) Uani 1.000000 . .
H39 H -0.6005(2) 0.7865(3) 0.3834(2) 0.0896(17) Uiso 1.000000 R .
C40 C -0.4844(2) 0.7214(3) 0.4259(2) 0.0560(10) Uani 1.000000 . .
H40 H -0.5126(2) 0.6666(3) 0.4383(2) 0.0672(12) Uiso 1.000000 R .
C41 C -0.3901(2) 0.7309(2) 0.43847(18) 0.0410(8) Uani 1.000000 . .
H41 H -0.3527(2) 0.6826(2) 0.45921(18) 0.0491(9) Uiso 1.000000 R .
C42 C -0.07211(19) 0.8456(2) 0.31860(16) 0.0358(7) Uani 1.000000 . .
H42 H -0.04456(19) 0.8947(2) 0.33406(16) 0.0430(9) Uiso 1.000000 R .
C43 C -0.0328(2) 0.8056(2) 0.26196(18) 0.0460(9) Uani 1.000000 . .
H43 H 0.0271(2) 0.8229(2) 0.22887(18) 0.0551(10) Uiso 1.000000 R .
C44 C -0.1928(2) 0.97809(18) 0.18638(17) 0.0416(8) Uani 1.000000 . .
H44 H -0.1711(2) 1.02464(18) 0.20892(17) 0.0499(10) Uiso 1.000000 R .
C45 C -0.2779(2) 0.93257(19) 0.20778(17) 0.0392(8) Uani 1.000000 . .
H45 H -0.3261(2) 0.94069(19) 0.24906(17) 0.0470(9) Uiso 1.000000 R .
C46 C -0.28238(19) 0.87058(18) 0.16479(15) 0.0289(6) Uani 1.000000 . .
H46 H -0.33480(19) 0.82895(18) 0.16845(15) 0.0347(8) Uiso 1.000000 R .
C47 C -0.19801(18) 0.87946(16) 0.11408(15) 0.0248(6) Uani 1.000000 . .
C48 C -0.19254(18) 0.88332(17) -0.05456(16) 0.0291(6) Uiso 1.000000 . .
C1aa C -0.22323(18) 0.72170(16) 0.06560(15) 0.0250(6) Uani 1.000000 . .
C3aa C -0.1723(2) 0.64941(18) 0.09952(17) 0.0336(7) Uani 1.000000 . .
H3aa H -0.1078(2) 0.65394(18) 0.10988(17) 0.0403(8) Uiso 1.000000 R .
C0aa C -0.2161(2) 0.57122(19) 0.1180(2) 0.0440(8) Uani 1.000000 . .
H0aa H -0.1818(2) 0.52163(19) 0.1414(2) 0.0528(10) Uiso 1.000000 R .
C2aa C -0.3094(2) 0.5647(2) 0.1026(2) 0.0455(8) Uani 1.000000 . .
H2aa H -0.3394(2) 0.5106(2) 0.1157(2) 0.0546(10) Uiso 1.000000 R .
C4aa C -0.3600(2) 0.6364(2) 0.06801(19) 0.0404(7) Uani 1.000000 . .
H4aa H -0.4242(2) 0.6314(2) 0.05702(19) 0.0485(9) Uiso 1.000000 R .
C5aa C -0.31713(19) 0.71489(18) 0.04957(17) 0.0328(7) Uani 1.000000 . .
H5aa H -0.35168(19) 0.76426(18) 0.02595(17) 0.0393(8) Uiso 1.000000 R .
C6aa C -0.1425(2) 0.94647(17) 0.12851(16) 0.0349(7) Uani 1.000000 . .
H6aa H -0.0801(2) 0.96769(17) 0.10154(16) 0.0419(8) Uiso 1.000000 R .
C8aa C 0.13281(19) 0.42354(17) 0.10646(15) 0.0271(6) Uani 1.000000 . .
C62 C 0.22492(18) 0.41366(16) 0.12721(15) 0.0253(6) Uani 1.000000 . .
C63 C 0.26828(17) 0.47376(16) 0.15690(14) 0.0220(6) Uani 1.000000 . .
C64 C 0.22333(16) 0.54542(15) 0.16817(14) 0.0189(5) Uani 1.000000 . .
C65 C 0.28503(16) 0.69581(15) 0.10754(14) 0.0204(5) Uani 1.000000 . .
C66 C 0.34859(18) 0.68316(17) 0.04836(15) 0.0250(6) Uani 1.000000 . .
C67 C 0.35946(19) 0.73573(18) -0.02863(16) 0.0314(6) Uani 1.000000 . .
C68 C 0.3026(2) 0.80534(18) -0.05052(16) 0.0340(7) Uani 1.000000 . .
C69 C 0.53398(18) 0.55587(19) 0.33488(17) 0.0320(7) Uani 1.000000 . .
C70 C 0.45341(18) 0.50765(16) 0.35442(15) 0.0261(6) Uani 1.000000 . .
C71 C 0.37685(16) 0.52950(16) 0.30733(15) 0.0215(5) Uani 1.000000 . .
C72 C 0.37439(16) 0.59821(15) 0.23987(15) 0.0198(5) Uani 1.000000 . .
C73 C 0.45762(17) 0.64495(16) 0.22417(15) 0.0234(6) Uani 1.000000 . .
C74 C 0.53608(18) 0.62514(18) 0.26941(17) 0.0302(6) Uani 1.000000 . .
C75 C 0.21225(16) 0.65585(15) 0.26499(14) 0.0184(5) Uani 1.000000 . .
C76 C 0.14239(16) 0.61020(16) 0.31747(15) 0.0205(5) Uani 1.000000 . .
C77 C 0.10001(16) 0.63615(17) 0.38049(15) 0.0231(6) Uani 1.000000 . .
C78 C 0.12649(17) 0.71172(18) 0.39314(15) 0.0260(6) Uani 1.000000 . .
C79 C 0.19580(18) 0.75977(16) 0.34362(16) 0.0246(6) Uani 1.000000 . .
C80 C 0.23724(17) 0.73055(16) 0.28232(15) 0.0215(5) Uani 1.000000 . .
C81 C 0.2370(2) 0.81979(17) 0.00421(16) 0.0297(6) Uani 1.000000 . .
C82 C 0.22941(18) 0.76621(16) 0.08080(15) 0.0237(6) Uani 1.000000 . .
C83 C 0.08497(17) 0.49402(17) 0.11516(15) 0.0247(6) Uani 1.000000 . .
C84 C 0.13091(17) 0.55206(16) 0.14489(15) 0.0218(5) Uani 1.000000 . .
B1 B 0.23271(18) 0.76198(18) -0.33914(17) 0.0191(6) Uani 1.000000 . .
B2 B 0.27387(18) 0.62343(17) 0.19495(17) 0.0178(6) Uani 1.000000 . .
C51 C -0.2186(2) 0.9772(2) -0.2111(2) 0.0532(9) Uiso 1.000000 . .
H51 H -0.2345(2) 1.0092(2) -0.2632(2) 0.0639(11) Uiso 0.500000 R 1
C54 C -0.1960(6) 0.8476(7) -0.1174(6) 0.029(3) Uiso 0.500000 . 1
H54 H -0.1886(6) 0.7881(7) -0.1081(6) 0.035(3) Uiso 0.500000 R 1
C50 C -0.1908(5) 0.8860(5) -0.1933(5) 0.030(2) Uiso 0.500000 . 2
H50 H -0.1809(5) 0.8596(5) -0.2357(5) 0.036(3) Uiso 0.500000 R 2
C53 C -0.1930(4) 0.9710(4) -0.0738(4) 0.0292(14) Uiso 0.500000 . 1
H53 H -0.1854(4) 0.9996(4) -0.0334(4) 0.0350(17) Uiso 0.500000 R 1
C56 C -0.2459(6) 1.0143(5) -0.1448(4) 0.0404(17) Uiso 0.500000 . 2
C52 C -0.2048(5) 1.0167(4) -0.1530(4) 0.0347(16) Uiso 0.500000 . 1
H52 H -0.2031(5) 1.0769(4) -0.1666(4) 0.0417(19) Uiso 0.500000 R 1
C57 C -0.2306(4) 0.9660(4) -0.0667(4) 0.0284(14) Uiso 0.500000 . 2
H57 H -0.2455(4) 0.9881(4) -0.0221(4) 0.0340(17) Uiso 0.500000 R 2
C55 C -0.2104(5) 0.8983(5) -0.1961(5) 0.029(2) Uiso 0.500000 . 1
H55 H -0.2139(5) 0.8719(5) -0.2387(5) 0.035(3) Uiso 0.500000 R 1
C49 C -0.1800(6) 0.8424(6) -0.1171(6) 0.023(2) Uiso 0.500000 . 2
H49 H -0.1640(6) 0.7841(6) -0.1047(6) 0.028(3) Uiso 0.500000 R 2
C58 C -0.5159(3) 0.9643(4) 0.0806(4) 0.0938(17) Uani 1.000000 . .
C59 C -0.5163(4) 0.9150(3) 0.0265(4) 0.0994(18) Uani 1.000000 . .
H59 H -0.5289(4) 0.8560(3) 0.0466(4) 0.119380 Uiso 1.000000 R .
C60 C -0.4999(4) 0.9470(4) -0.0521(4) 0.119(2) Uani 1.000000 . .
H60 H -0.4987(4) 0.9119(4) -0.0879(4) 0.144530 Uiso 1.000000 R .
C61 C -0.4678(5) 1.0670(6) -0.1576(5) 0.067(2) Uani 0.500000 . .
H61a H -0.418(3) 1.034(2) -0.1767(8) 0.101550 Uiso 0.500000 GR .
H61b H -0.5255(11) 1.064(3) -0.1856(6) 0.101550 Uiso 0.500000 GR .
H61c H -0.447(4) 1.1263(11) -0.1686(6) 0.101550 Uiso 0.500000 GR .
H56 H -0.287(5) 1.055(5) -0.144(4) 0.23(3) Uiso 1.000000 . 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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C28 Fe1 C27 40.12(12) . .
C29 Fe1 C27 68.13(11) . .
C29 Fe1 C28 41.38(11) . .
C42 Fe1 C27 67.82(13) . .
C42 Fe1 C28 69.26(12) . .
C42 Fe1 C29 41.40(11) . .
C43 Fe1 C27 39.80(13) . .
C43 Fe1 C28 67.93(13) . .
C43 Fe1 C29 68.37(11) . .
C43 Fe1 C42 40.33(12) . .
C44 Fe1 C27 161.15(14) . .
C44 Fe1 C28 155.91(12) . .
C44 Fe1 C29 119.07(11) . .
C44 Fe1 C42 105.24(13) . .
C44 Fe1 C43 123.80(15) . .
C45 Fe1 C27 158.33(14) . .
C45 Fe1 C28 123.29(13) . .
C45 Fe1 C29 108.81(11) . .
C45 Fe1 C42 125.08(12) . .
C45 Fe1 C43 160.95(14) . .
C45 Fe1 C44 39.72(12) . .
C46 Fe1 C27 123.46(13) . .
C46 Fe1 C28 110.16(12) . .
C46 Fe1 C29 126.88(11) . .
C46 Fe1 C42 162.95(11) . .
C46 Fe1 C43 156.40(12) . .
C46 Fe1 C44 67.96(12) . .
C46 Fe1 C45 40.01(11) . .
C47 Fe1 C27 109.15(11) . .
C47 Fe1 C28 127.08(11) . .
C47 Fe1 C29 164.98(11) . .
C47 Fe1 C42 152.69(11) . .
C47 Fe1 C43 119.71(11) . .
C47 Fe1 C44 68.48(11) . .
C47 Fe1 C45 67.89(11) . .
C47 Fe1 C46 41.24(10) . .
C6aa Fe1 C27 125.40(12) . .
C6aa Fe1 C28 163.40(12) . .
C6aa Fe1 C29 152.30(11) . .
C6aa Fe1 C42 116.42(12) . .
C6aa Fe1 C43 105.59(13) . .
C6aa Fe1 C44 40.38(12) . .
C6aa Fe1 C45 67.65(13) . .
C6aa Fe1 C46 69.26(12) . .
C6aa Fe1 C47 41.54(11) . .
C29 P1 F19 105.50(11) . .
C30 P1 F19 109.28(11) . .
C30 P1 C29 109.81(12) . .
C36 P1 F19 105.28(12) . .
C36 P1 C29 114.37(13) . .
C36 P1 C30 112.18(13) . .
C47 P2 F20 104.60(11) . .
C48 P2 F20 107.58(11) . .
C48 P2 C47 111.25(12) . .
C1aa P2 F20 106.83(11) . .
C1aa P2 C47 114.51(12) . .
C1aa P2 C48 111.49(13) . .
C3 C7aa F100 121.0(2) . .
C18 C7aa F100 119.8(2) . .
C18 C7aa C3 119.2(2) . .
C7aa C3 F7 115.6(2) . .
C4 C3 F7 119.4(2) . .
C4 C3 C7aa 125.0(2) . .
C16 C4 C3 113.1(2) . .
B1 C4 C3 119.1(2) . .
B1 C4 C16 127.6(2) . .
C20 C5 C6 112.5(2) . .
B1 C5 C6 128.5(2) . .
B1 C5 C20 119.1(2) . .
C5 C6 F10 121.7(2) . .
C7 C6 F10 114.2(2) . .
C7 C6 C5 124.1(2) . .
C6 C7 F11 120.3(2) . .
C8 C7 F11 119.6(2) . .
C8 C7 C6 120.1(3) . .
F101 C8 C7 121.0(3) . .
C19 C8 C7 118.7(2) . .
C19 C8 F101 120.3(3) . .
C11 C10 F1 120.1(3) . .
C15 C10 F1 120.8(3) . .
C15 C10 C11 119.1(2) . .
C10 C11 F2 119.8(2) . .
C12 C11 F2 120.8(3) . .
C12 C11 C10 119.4(2) . .
C11 C12 F3 116.4(2) . .
C13 C12 F3 119.0(2) . .
C13 C12 C11 124.6(3) . .
C14 C13 C12 113.2(2) . .
B1 C13 C12 119.2(2) . .
B1 C13 C14 127.2(2) . .
C13 C14 F4 121.6(2) . .
C15 C14 F4 114.7(2) . .
C15 C14 C13 123.7(2) . .
C10 C15 F5 119.9(2) . .
C14 C15 F5 120.1(3) . .
C14 C15 C10 120.0(3) . .
C4 C16 F6 121.3(2) . .
C17 C16 F6 114.9(2) . .
C17 C16 C4 123.7(3) . .
C16 C17 F9 120.3(3) . .
C18 C17 F9 119.5(2) . .
C18 C17 C16 120.2(2) . .
C7aa C18 F8 120.4(3) . .
C17 C18 F8 120.9(2) . .
C17 C18 C7aa 118.7(2) . .
C8 C19 F13 120.2(2) . .
C20 C19 F13 120.9(3) . .
C20 C19 C8 118.9(2) . .
C5 C20 F12 118.6(2) . .
C19 C20 F12 115.8(2) . .
C19 C20 C5 125.6(2) . .
C26 C21 C22 113.2(2) . .
B1 C21 C22 128.2(2) . .
B1 C21 C26 118.5(2) . .
C21 C22 F14 121.2(2) . .
C23 C22 F14 115.2(2) . .
C23 C22 C21 123.6(3) . .
C22 C23 F15 119.5(3) . .
C24 C23 F15 120.9(2) . .
C24 C23 C22 119.7(2) . .
C23 C24 F16 120.5(3) . .
C25 C24 F16 119.9(3) . .
C25 C24 C23 119.6(2) . .
C24 C25 F17 120.4(2) . .
C26 C25 F17 120.8(3) . .
C26 C25 C24 118.8(3) . .
C21 C26 F18 119.1(2) . .
C25 C26 F18 115.9(2) . .
C25 C26 C21 125.0(2) . .
H27 C27 Fe1 125.54(9) . .
C28 C27 Fe1 68.90(16) . .
C28 C27 H27 125.5(2) . .
C43 C27 Fe1 69.58(17) . .
C43 C27 H27 125.54(18) . .
C43 C27 C28 108.9(3) . .
C27 C28 Fe1 70.98(17) . .
H28 C28 Fe1 126.44(8) . .
H28 C28 C27 126.4(2) . .
C29 C28 Fe1 68.25(15) . .
C29 C28 C27 107.1(3) . .
C29 C28 H28 126.44(16) . .
P1 C29 Fe1 130.62(13) . .
C28 C29 Fe1 70.37(15) . .
C28 C29 P1 126.9(2) . .
C42 C29 Fe1 70.21(15) . .
C42 C29 P1 124.6(2) . .
C42 C29 C28 108.0(2) . .
C31 C30 P1 119.74(19) . .
C35 C30 P1 120.0(2) . .
C35 C30 C31 120.3(2) . .
H31 C31 C30 120.37(15) . .
C32 C31 C30 119.3(2) . .
C32 C31 H31 120.37(16) . .
H32 C32 C31 119.78(16) . .
C33 C32 C31 120.4(3) . .
C33 C32 H32 119.78(16) . .
H33 C33 C32 119.76(16) . .
C34 C33 C32 120.5(3) . .
C34 C33 H33 119.76(16) . .
H34 C34 C33 120.07(16) . .
C35 C34 C33 119.9(2) . .
C35 C34 H34 120.07(16) . .
C34 C35 C30 119.7(2) . .
H35 C35 C30 120.17(15) . .
H35 C35 C34 120.17(16) . .
C37 C36 P1 120.7(2) . .
C41 C36 P1 118.0(2) . .
C41 C36 C37 121.3(3) . .
H37 C37 C36 120.8(2) . .
C38 C37 C36 118.4(4) . .
C38 C37 H37 120.8(2) . .
H38 C38 C37 120.0(2) . .
C39 C38 C37 120.1(3) . .
C39 C38 H38 120.0(2) . .
H39 C39 C38 119.0(2) . .
C40 C39 C38 121.9(3) . .
C40 C39 H39 119.0(2) . .
H40 C40 C39 120.6(2) . .
C41 C40 C39 118.9(4) . .
C41 C40 H40 120.6(2) . .
C40 C41 C36 119.3(3) . .
H41 C41 C36 120.33(16) . .
H41 C41 C40 120.3(2) . .
C29 C42 Fe1 68.39(14) . .
H42 C42 Fe1 126.48(9) . .
H42 C42 C29 126.48(17) . .
C43 C42 Fe1 70.50(16) . .
C43 C42 C29 107.0(3) . .
C43 C42 H42 126.48(19) . .
C27 C43 Fe1 70.62(17) . .
C42 C43 Fe1 69.16(16) . .
C42 C43 C27 108.9(3) . .
H43 C43 Fe1 125.52(9) . .
H43 C43 C27 125.52(18) . .
H43 C43 C42 125.52(19) . .
H44 C44 Fe1 125.73(8) . .
C45 C44 Fe1 70.92(16) . .
C45 C44 H44 125.73(17) . .
C6aa C44 Fe1 68.63(16) . .
C6aa C44 H44 125.73(19) . .
C6aa C44 C45 108.5(3) . .
C44 C45 Fe1 69.36(17) . .
H45 C45 Fe1 125.35(8) . .
H45 C45 C44 125.35(17) . .
C46 C45 Fe1 69.08(14) . .
C46 C45 C44 109.2(3) . .
C46 C45 H45 125.35(18) . .
C45 C46 Fe1 70.91(16) . .
H46 C46 Fe1 126.50(8) . .
H46 C46 C45 126.50(18) . .
C47 C46 Fe1 68.25(14) . .
C47 C46 C45 107.0(3) . .
C47 C46 H46 126.50(16) . .
P2 C47 Fe1 128.07(13) . .
C46 C47 Fe1 70.51(14) . .
C46 C47 P2 126.3(2) . .
C6aa C47 Fe1 69.34(15) . .
C6aa C47 P2 126.0(2) . .
C6aa C47 C46 107.7(2) . .
C53 C48 C54 116.4(5) . .
C49 C48 C57 123.1(5) . .
C3aa C1aa P2 120.8(2) . .
C5aa C1aa P2 119.0(2) . .
C5aa C1aa C3aa 120.2(3) . .
H3aa C3aa C1aa 120.27(16) . .
C0aa C3aa C1aa 119.5(3) . .
C0aa C3aa H3aa 120.27(17) . .
H0aa C0aa C3aa 119.89(17) . .
C2aa C0aa C3aa 120.2(3) . .
C2aa C0aa H0aa 119.89(18) . .
H2aa C2aa C0aa 119.79(18) . .
C4aa C2aa C0aa 120.4(3) . .
C4aa C2aa H2aa 119.79(18) . .
H4aa C4aa C2aa 120.03(18) . .
C5aa C4aa C2aa 119.9(3) . .
C5aa C4aa H4aa 120.03(17) . .
C4aa C5aa C1aa 119.7(3) . .
H5aa C5aa C1aa 120.13(16) . .
H5aa C5aa C4aa 120.13(17) . .
C44 C6aa Fe1 70.99(16) . .
C47 C6aa Fe1 69.12(15) . .
C47 C6aa C44 107.6(3) . .
H6aa C6aa Fe1 126.20(9) . .
H6aa C6aa C44 126.20(19) . .
H6aa C6aa C47 126.20(16) . .
C62 C8aa F21 120.4(2) . .
C83 C8aa F21 120.5(2) . .
C83 C8aa C62 119.0(2) . .
C8aa C62 F39 119.5(2) . .
C63 C62 F39 120.4(2) . .
C63 C62 C8aa 120.0(2) . .
C62 C63 F40 115.3(2) . .
C64 C63 F40 121.2(2) . .
C64 C63 C62 123.6(2) . .
C84 C64 C63 113.4(2) . .
B2 C64 C63 125.6(2) . .
B2 C64 C84 120.6(2) . .
C82 C65 C66 113.0(2) . .
B2 C65 C66 119.5(2) . .
B2 C65 C82 127.1(2) . .
C65 C66 F36 119.3(2) . .
C67 C66 F36 115.8(2) . .
C67 C66 C65 124.9(2) . .
C66 C67 F35 121.1(2) . .
C68 C67 F35 120.1(2) . .
C68 C67 C66 118.8(3) . .
C67 C68 F22 120.2(3) . .
C81 C68 F22 120.7(3) . .
C81 C68 C67 119.0(2) . .
C70 C69 F23 120.8(3) . .
C74 C69 F23 120.2(3) . .
C74 C69 C70 119.0(2) . .
C69 C70 F24 119.9(2) . .
C71 C70 F24 120.8(2) . .
C71 C70 C69 119.3(2) . .
C70 C71 F25 116.0(2) . .
C72 C71 F25 119.3(2) . .
C72 C71 C70 124.7(2) . .
C73 C72 C71 113.0(2) . .
B2 C72 C71 119.5(2) . .
B2 C72 C73 127.0(2) . .
C72 C73 F26 121.1(2) . .
C74 C73 F26 114.7(2) . .
C74 C73 C72 124.2(2) . .
C69 C74 F27 119.6(2) . .
C73 C74 F27 120.6(2) . .
C73 C74 C69 119.8(2) . .
C80 C75 C76 113.4(2) . .
B2 C75 C76 126.3(2) . .
B2 C75 C80 119.9(2) . .
C75 C76 F28 120.7(2) . .
C77 C76 F28 115.2(2) . .
C77 C76 C75 124.1(2) . .
C76 C77 F29 120.8(2) . .
C78 C77 F29 119.6(2) . .
C78 C77 C76 119.6(2) . .
C77 C78 F30 120.4(2) . .
C79 C78 F30 120.4(2) . .
C79 C78 C77 119.3(2) . .
C78 C79 F31 120.2(2) . .
C80 C79 F31 120.7(2) . .
C80 C79 C78 119.1(2) . .
C75 C80 F32 119.7(2) . .
C79 C80 F32 115.7(2) . .
C79 C80 C75 124.6(2) . .
C68 C81 F33 119.6(2) . .
C82 C81 F33 120.2(2) . .
C82 C81 C68 120.2(2) . .
C65 C82 F34 121.2(2) . .
C81 C82 F34 114.8(2) . .
C81 C82 C65 124.1(2) . .
C8aa C83 F38 119.7(2) . .
C84 C83 F38 121.4(2) . .
C84 C83 C8aa 118.9(2) . .
C64 C84 F37 119.2(2) . .
C83 C84 F37 115.7(2) . .
C83 C84 C64 125.1(2) . .
C5 B1 C4 112.97(19) . .
C13 B1 C4 112.3(2) . .
C13 B1 C5 103.73(19) . .
C21 B1 C4 101.81(19) . .
C21 B1 C5 111.9(2) . .
C21 B1 C13 114.45(19) . .
C65 B2 C64 100.86(19) . .
C72 B2 C64 114.57(19) . .
C72 B2 C65 114.0(2) . .
C75 B2 C64 113.9(2) . .
C75 B2 C65 113.59(19) . .
C75 B2 C72 100.55(18) . .
C56 C51 C50 119.9(5) . .
C52 C51 H51 120.0(3) . .
C55 C51 H51 120.0(4) . .
C55 C51 C52 120.0(6) . .
C55 C54 H54 119.7(5) . .
C49 C50 H50 120.4(5) . .
C52 C53 H53 120.3(4) . .
H56 C56 C57 111(5) . .
H52 C52 C53 119.4(4) . .
H57 C57 C56 120.4(4) . .
H55 C55 C54 119.2(5) . .
H49 C49 C50 120.1(5) . .
C60 C58 C59 119.9(5) 2_475 .
C61 C58 C59 122.8(6) 2_475 .
C61 C58 C60 117.3(8) 2_475 2_475
H59 C59 C58 118.6(3) . .
C60 C59 C58 122.8(5) . .
C60 C59 H59 118.6(4) . .
C59 C60 C58 117.3(6) . 2_475
H60 C60 C58 121.4(4) . 2_475
H60 C60 C59 121.4(4) . .
H61a C61 C58 109.5 . 2_475
H61b C61 C58 109.5 . 2_475
H61b C61 H61a 109.5 . .
H61c C61 C58 109.5 . 2_475
H61c C61 H61a 109.5 . .
H61c C61 H61b 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C27 2.068(3) .
Fe1 C28 2.041(3) .
Fe1 C29 2.012(2) .
Fe1 C42 2.037(3) .
Fe1 C43 2.054(3) .
Fe1 C44 2.056(3) .
Fe1 C45 2.077(3) .
Fe1 C46 2.052(3) .
Fe1 C47 2.022(2) .
Fe1 C6aa 2.025(3) .
P1 F19 1.5452(17) .
P1 C29 1.756(3) .
P1 C30 1.756(3) .
P1 C36 1.765(3) .
P2 F20 1.5452(16) .
P2 C47 1.746(3) .
P2 C48 1.762(3) .
P2 C1aa 1.761(3) .
F1 C10 1.354(3) .
F2 C11 1.351(3) .
F3 C12 1.350(3) .
F4 C14 1.350(3) .
F5 C15 1.353(3) .
F6 C16 1.352(3) .
F7 C3 1.361(3) .
F8 C18 1.348(3) .
F9 C17 1.352(3) .
F10 C6 1.355(3) .
F11 C7 1.350(3) .
F12 C20 1.355(3) .
F13 C19 1.346(3) .
F14 C22 1.358(3) .
F15 C23 1.348(3) .
F16 C24 1.348(3) .
F17 C25 1.346(3) .
F18 C26 1.356(3) .
F21 C8aa 1.348(3) .
F22 C68 1.351(3) .
F23 C69 1.346(3) .
F24 C70 1.346(3) .
F25 C71 1.352(3) .
F26 C73 1.362(3) .
F27 C74 1.355(3) .
F28 C76 1.347(3) .
F29 C77 1.345(3) .
F30 C78 1.345(3) .
F31 C79 1.347(3) .
F32 C80 1.357(3) .
F33 C81 1.356(3) .
F34 C82 1.360(3) .
F35 C67 1.347(3) .
F36 C66 1.352(3) .
F37 C84 1.359(3) .
F38 C83 1.346(3) .
F39 C62 1.348(3) .
F40 C63 1.347(3) .
F100 C7aa 1.351(3) .
C7aa C3 1.372(3) .
C7aa C18 1.377(4) .
C3 C4 1.382(4) .
C4 C16 1.393(3) .
C4 B1 1.655(3) .
C5 C6 1.388(4) .
C5 C20 1.385(3) .
C5 B1 1.660(4) .
C6 C7 1.384(4) .
C7 C8 1.367(4) .
C8 F101 1.347(3) .
C8 C19 1.377(4) .
C10 C11 1.368(4) .
C10 C15 1.363(4) .
C11 C12 1.381(4) .
C12 C13 1.387(3) .
C13 C14 1.391(4) .
C13 B1 1.657(4) .
C14 C15 1.387(4) .
C16 C17 1.377(4) .
C17 C18 1.366(4) .
C19 C20 1.378(4) .
C21 C22 1.382(3) .
C21 C26 1.390(4) .
C21 B1 1.653(4) .
C22 C23 1.392(4) .
C23 C24 1.363(4) .
C24 C25 1.367(4) .
C25 C26 1.375(4) .
C27 H27 1.0000 .
C27 C28 1.409(4) .
C27 C43 1.403(5) .
C28 H28 1.0000 .
C28 C29 1.432(4) .
C29 C42 1.432(4) .
C30 C31 1.400(4) .
C30 C35 1.391(3) .
C31 H31 0.9500 .
C31 C32 1.373(4) .
C32 H32 0.9500 .
C32 C33 1.383(4) .
C33 H33 0.9500 .
C33 C34 1.385(4) .
C34 H34 0.9500 .
C34 C35 1.381(4) .
C35 H35 0.9500 .
C36 C37 1.385(4) .
C36 C41 1.391(4) .
C37 H37 0.9500 .
C37 C38 1.395(5) .
C38 H38 0.9500 .
C38 C39 1.357(6) .
C39 H39 0.9500 .
C39 C40 1.383(5) .
C40 H40 0.9500 .
C40 C41 1.384(4) .
C41 H41 0.9500 .
C42 H42 1.0000 .
C42 C43 1.411(4) .
C43 H43 1.0000 .
C44 H44 1.0000 .
C44 C45 1.404(4) .
C44 C6aa 1.409(4) .
C45 H45 1.0000 .
C45 C46 1.413(4) .
C46 H46 1.0000 .
C46 C47 1.435(4) .
C47 C6aa 1.435(4) .
C48 C54 1.368(10) .
C48 C53 1.385(7) .
C48 C57 1.423(6) .
C48 C49 1.420(10) .
C1aa C3aa 1.391(4) .
C1aa C5aa 1.388(4) .
C3aa H3aa 0.9500 .
C3aa C0aa 1.377(4) .
C0aa H0aa 0.9500 .
C0aa C2aa 1.376(4) .
C2aa H2aa 0.9500 .
C2aa C4aa 1.383(4) .
C4aa H4aa 0.9500 .
C4aa C5aa 1.376(4) .
C5aa H5aa 0.9500 .
C6aa H6aa 1.0000 .
C8aa C62 1.373(4) .
C8aa C83 1.377(4) .
C62 C63 1.384(4) .
C63 C64 1.390(3) .
C64 C84 1.389(3) .
C64 B2 1.648(4) .
C65 C66 1.389(4) .
C65 C82 1.384(3) .
C65 B2 1.652(4) .
C66 C67 1.379(4) .
C67 C68 1.375(4) .
C68 C81 1.363(4) .
C69 C70 1.369(4) .
C69 C74 1.370(4) .
C70 C71 1.380(3) .
C71 C72 1.388(3) .
C72 C73 1.387(3) .
C72 B2 1.658(3) .
C73 C74 1.381(3) .
C75 C76 1.386(3) .
C75 C80 1.386(3) .
C75 B2 1.660(4) .
C76 C77 1.383(3) .
C77 C78 1.370(4) .
C78 C79 1.373(4) .
C79 C80 1.382(3) .
C81 C82 1.377(4) .
C83 C84 1.375(4) .
C51 H51 0.9500 .
C51 C50 1.497(9) .
C51 C56 1.470(8) .
C51 C52 1.355(7) .
C51 C55 1.254(8) .
C54 H54 0.9500 .
C54 C55 1.415(13) .
C50 H50 0.9500 .
C50 C49 1.335(12) .
C53 H53 0.9500 .
C53 C52 1.389(9) .
C56 C57 1.396(9) .
C56 H56 0.88(7) .
C52 H52 0.9500 .
C57 H57 0.9500 .
C55 H55 0.9500 .
C49 H49 0.9500 .
C58 C59 1.388(7) .
C58 C60 1.418(7) 2_475
C58 C61 1.302(9) 2_475
C59 H59 0.9500 .
C59 C60 1.328(8) .
C60 H60 0.9500 .
C61 H61a 0.9800 .
C61 H61b 0.9800 .
C61 H61c 0.9800 .
