#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:57:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178830 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/84/4108430.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_4108430
loop_
_publ_author_name
'Ivan E. Kareev'
'Alexey A. Popov'
'Igor V. Kuvychko'
'Natalia B. Shustova'
'Sergey F. Lebedkin'
'Vyachevslav P. Bubnov'
'Oren P. Anderson'
'Konrad Seppelt'
'Steven H. Strauss'
'Olga V. Boltalina'
_publ_section_title
;
 Synthesis and X-ray or NMR/DFT Structure Elucidation of Twenty-One New
 Trifluoromethyl Derivatives of Soluble Cage Isomers of C76, C78, C84, and
 C90
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13471
_journal_page_last               13489
_journal_paper_doi               10.1021/ja8041614
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C88F30, C7H8'
_chemical_formula_sum            'C95 H8 F30'
_chemical_formula_weight         1719.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.048(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.444(2)
_cell_length_b                   18.791(4)
_cell_length_c                   14.883(3)
_cell_measurement_reflns_used    9583
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.61
_cell_volume                     3006.6(10)
_computing_cell_refinement       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_collection       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_reduction        'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_molecular_graphics    'SHELXTL, v. 6.14, Bruker AXS'
_computing_publication_material  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57502
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+1.2350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                5721
_reflns_number_total             7684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8041614_si_003.cif
_cod_data_source_block           ss220r1_0m
_cod_original_cell_volume        3006.5(10)
_cod_database_code               4108430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.0282(3) 0.7500 0.4510(2) 0.0140(6) Uani 1 2 d S
C2 C 0.97721(19) 0.68366(12) 0.47143(16) 0.0138(4) Uani 1 1 d .
C3 C 0.88454(19) 0.68336(12) 0.51792(15) 0.0132(4) Uani 1 1 d .
C4 C 0.8408(3) 0.7500 0.5455(2) 0.0130(6) Uani 1 2 d S
C10 C 1.0876(3) 0.7500 0.3815(2) 0.0141(6) Uani 1 2 d S
C11 C 1.08401(19) 0.68902(12) 0.32202(16) 0.0137(4) Uani 1 1 d .
C12 C 1.02844(19) 0.62738(12) 0.33753(16) 0.0136(4) Uani 1 1 d .
C13 C 0.98167(19) 0.62357(12) 0.41538(16) 0.0139(4) Uani 1 1 d .
C14 C 0.8911(2) 0.56861(11) 0.39402(16) 0.0129(4) Uani 1 1 d .
C15 C 0.80537(19) 0.56800(11) 0.43782(16) 0.0124(4) Uani 1 1 d .
C16 C 0.80693(19) 0.62295(11) 0.50453(15) 0.0131(4) Uani 1 1 d .
C17 C 0.6861(2) 0.62675(12) 0.51210(15) 0.0130(4) Uani 1 1 d .
C18 C 0.6482(2) 0.68884(12) 0.54367(15) 0.0136(4) Uani 1 1 d .
C19 C 0.7278(3) 0.7500 0.5636(2) 0.0140(6) Uani 1 2 d S
C30 C 0.88593(19) 0.71287(11) 0.07576(16) 0.0126(4) Uani 1 1 d .
C31 C 0.9786(2) 0.67463(11) 0.15062(16) 0.0131(4) Uani 1 1 d .
C32 C 0.92324(19) 0.61021(11) 0.16824(16) 0.0127(4) Uani 1 1 d .
C33 C 0.95064(19) 0.58565(11) 0.25903(16) 0.0131(4) Uani 1 1 d .
C34 C 0.86531(19) 0.53898(11) 0.29343(16) 0.0124(4) Uani 1 1 d .
C35 C 0.72702(19) 0.55599(11) 0.23404(16) 0.0118(4) Uani 1 1 d .
C36 C 0.6363(2) 0.55640(11) 0.28043(15) 0.0114(4) Uani 1 1 d .
C37 C 0.67398(19) 0.53881(11) 0.38921(16) 0.0122(4) Uani 1 1 d .
C38 C 0.6023(2) 0.58490(11) 0.43678(16) 0.0128(4) Uani 1 1 d .
C39 C 0.4847(2) 0.60896(11) 0.39023(15) 0.0117(4) Uani 1 1 d .
C40 C 0.4451(2) 0.67371(11) 0.42199(16) 0.0126(4) Uani 1 1 d .
C41 C 0.5214(2) 0.71155(11) 0.50064(16) 0.0125(4) Uani 1 1 d .
C53 C 1.06365(19) 0.71170(11) 0.22517(16) 0.0135(4) Uani 1 1 d .
C54 C 0.7724(2) 0.67542(11) 0.04675(16) 0.0120(4) Uani 1 1 d .
C55 C 0.79472(19) 0.59967(11) 0.09244(15) 0.0117(4) Uani 1 1 d .
C56 C 0.69785(19) 0.58466(11) 0.13997(15) 0.0110(4) Uani 1 1 d .
C57 C 0.58093(19) 0.61336(11) 0.09527(15) 0.0110(4) Uani 1 1 d .
C58 C 0.49363(19) 0.61509(11) 0.14220(15) 0.0108(4) Uani 1 1 d .
C59 C 0.51728(19) 0.58541(11) 0.23273(15) 0.0103(4) Uani 1 1 d .
C60 C 0.42126(19) 0.60045(11) 0.28211(16) 0.0113(4) Uani 1 1 d .
C61 C 0.36577(18) 0.67545(11) 0.25489(16) 0.0110(4) Uani 1 1 d .
C62 C 0.37081(18) 0.71250(11) 0.33764(16) 0.0115(4) Uani 1 1 d .
C71 C 0.66033(19) 0.71184(11) 0.01899(15) 0.0109(4) Uani 1 1 d .
C72 C 0.54589(19) 0.66891(11) 0.01374(15) 0.0109(4) Uani 1 1 d .
C73 C 0.45174(18) 0.71279(10) 0.04167(15) 0.0100(4) Uani 1 1 d .
C74 C 0.41167(19) 0.67658(11) 0.10705(15) 0.0118(4) Uani 1 1 d .
C75 C 0.36126(18) 0.71150(11) 0.17105(15) 0.0108(4) Uani 1 1 d .
C79 C 0.3163(2) 0.54523(11) 0.25345(16) 0.0140(4) Uani 1 1 d .
C80 C 0.6563(2) 0.45906(12) 0.40711(16) 0.0146(4) Uani 1 1 d .
C81 C 0.9018(2) 0.45972(12) 0.29399(16) 0.0146(4) Uani 1 1 d .
C82 C 0.7996(2) 0.54008(12) 0.02206(16) 0.0143(4) Uani 1 1 d .
C83 C 0.4828(2) 0.63599(11) -0.08768(16) 0.0139(4) Uani 1 1 d .
C101 C 0.9907(4) 0.7500 0.8552(3) 0.0359(10) Uani 1 2 d S
C102 C 0.9237(3) 0.68681(15) 0.8371(2) 0.0347(7) Uani 1 1 d .
H102 H 0.9661 0.6437 0.8473 0.042 Uiso 1 1 calc R
C103 C 0.7959(3) 0.68695(15) 0.8042(2) 0.0315(6) Uani 1 1 d .
H103 H 0.7529 0.6440 0.7925 0.038 Uiso 1 1 calc R
C104 C 0.7311(4) 0.7500 0.7885(3) 0.0335(9) Uani 1 2 d S
H104 H 0.6447 0.7500 0.7677 0.040 Uiso 1 2 calc SR
C105 C 1.1306(5) 0.7500 0.8940(6) 0.0745(19) Uani 1 2 d S
H10A H 1.1601 0.7022 0.9093 0.112 Uiso 0.50 1 calc PR
H10B H 1.1590 0.7788 0.9507 0.112 Uiso 0.50 1 calc PR
H10C H 1.1618 0.7690 0.8468 0.112 Uiso 0.50 1 calc PR
F791 F 0.35817(12) 0.47932(7) 0.25424(11) 0.0208(3) Uani 1 1 d .
F792 F 0.23703(12) 0.55777(7) 0.16428(10) 0.0200(3) Uani 1 1 d .
F793 F 0.25047(13) 0.54760(7) 0.31237(11) 0.0229(3) Uani 1 1 d .
F801 F 0.54486(13) 0.44736(7) 0.41553(11) 0.0212(3) Uani 1 1 d .
F802 F 0.74110(13) 0.43661(7) 0.48885(10) 0.0235(3) Uani 1 1 d .
F803 F 0.66244(14) 0.41778(7) 0.33612(10) 0.0223(3) Uani 1 1 d .
F811 F 0.90214(14) 0.42708(7) 0.37442(10) 0.0233(3) Uani 1 1 d .
F812 F 1.01675(12) 0.45300(7) 0.29123(11) 0.0245(3) Uani 1 1 d .
F813 F 0.82592(13) 0.42328(7) 0.22050(10) 0.0234(3) Uani 1 1 d .
F821 F 0.86387(16) 0.48476(8) 0.06967(11) 0.0317(4) Uani 1 1 d .
F822 F 0.85510(14) 0.56221(8) -0.03842(11) 0.0256(3) Uani 1 1 d .
F823 F 0.68761(13) 0.51627(8) -0.02879(11) 0.0279(4) Uani 1 1 d .
F831 F 0.56306(14) 0.61982(9) -0.13147(11) 0.0296(4) Uani 1 1 d .
F832 F 0.40111(16) 0.68042(8) -0.14570(10) 0.0329(4) Uani 1 1 d .
F833 F 0.42171(15) 0.57712(8) -0.08290(11) 0.0291(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 C1 C2 118.69(15) . .
C10 C1 C2 118.69(15) . 4_575
C2 C1 C2 118.3(3) . 4_575
C13 C2 C3 117.24(19) . .
C13 C2 C1 117.6(2) . .
C3 C2 C1 121.0(2) . .
C16 C3 C2 117.6(2) . .
C16 C3 C4 118.0(2) . .
C2 C3 C4 120.5(2) . .
C19 C4 C3 118.68(14) . 4_575
C19 C4 C3 118.68(14) . .
C3 C4 C3 118.3(3) 4_575 .
C1 C10 C11 121.89(16) . .
C1 C10 C11 121.89(16) . 4_575
C11 C10 C11 105.5(3) . 4_575
C12 C11 C10 118.9(2) . .
C12 C11 C53 119.3(2) . .
C10 C11 C53 109.8(2) . .
C11 C12 C13 119.9(2) . .
C11 C12 C33 121.1(2) . .
C13 C12 C33 109.33(19) . .
C2 C13 C14 122.8(2) . .
C2 C13 C12 122.3(2) . .
C14 C13 C12 107.5(2) . .
C15 C14 C13 119.5(2) . .
C15 C14 C34 122.74(19) . .
C13 C14 C34 111.45(19) . .
C14 C15 C16 119.4(2) . .
C14 C15 C37 122.2(2) . .
C16 C15 C37 111.35(18) . .
C3 C16 C17 121.9(2) . .
C3 C16 C15 122.4(2) . .
C17 C16 C15 108.03(19) . .
C18 C17 C16 119.6(2) . .
C18 C17 C38 121.7(2) . .
C16 C17 C38 108.49(19) . .
C17 C18 C19 119.8(2) . .
C17 C18 C41 119.1(2) . .
C19 C18 C41 109.1(2) . .
C4 C19 C18 121.37(16) . .
C4 C19 C18 121.37(16) . 4_575
C18 C19 C18 106.6(3) . 4_575
C30 C30 C54 119.97(12) 4_575 .
C30 C30 C31 119.94(12) 4_575 .
C54 C30 C31 110.19(19) . .
C53 C31 C32 120.8(2) . .
C53 C31 C30 119.82(19) . .
C32 C31 C30 107.98(18) . .
C33 C32 C31 120.2(2) . .
C33 C32 C55 121.70(19) . .
C31 C32 C55 110.40(18) . .
C32 C33 C12 119.4(2) . .
C32 C33 C34 124.9(2) . .
C12 C33 C34 109.32(19) . .
C33 C34 C14 100.84(17) . .
C33 C34 C81 110.67(17) . .
C14 C34 C81 112.62(18) . .
C33 C34 C35 109.52(17) . .
C14 C34 C35 107.37(17) . .
C81 C34 C35 114.86(17) . .
C56 C35 C36 120.43(19) . .
C56 C35 C34 118.94(18) . .
C36 C35 C34 119.42(19) . .
C59 C36 C35 119.62(19) . .
C59 C36 C37 118.59(18) . .
C35 C36 C37 120.77(18) . .
C38 C37 C15 100.07(17) . .
C38 C37 C80 110.34(17) . .
C15 C37 C80 115.54(17) . .
C38 C37 C36 111.12(17) . .
C15 C37 C36 106.95(17) . .
C80 C37 C36 112.19(18) . .
C39 C38 C17 119.64(19) . .
C39 C38 C37 123.2(2) . .
C17 C38 C37 110.65(18) . .
C38 C39 C40 118.9(2) . .
C38 C39 C60 122.02(19) . .
C40 C39 C60 110.22(18) . .
C41 C40 C39 122.2(2) . .
C41 C40 C62 118.96(19) . .
C39 C40 C62 107.42(19) . .
C40 C41 C18 118.01(19) . .
C40 C41 C41 120.73(12) . 4_575
C18 C41 C41 107.29(12) . 4_575
C31 C53 C53 120.16(13) . 4_575
C31 C53 C11 118.65(19) . .
C53 C53 C11 107.18(12) 4_575 .
C71 C54 C30 120.44(19) . .
C71 C54 C55 125.20(19) . .
C30 C54 C55 109.06(18) . .
C32 C55 C56 110.39(17) . .
C32 C55 C82 110.14(17) . .
C56 C55 C82 112.29(17) . .
C32 C55 C54 100.11(16) . .
C56 C55 C54 109.46(17) . .
C82 C55 C54 113.80(18) . .
C57 C56 C35 118.74(19) . .
C57 C56 C55 116.10(19) . .
C35 C56 C55 123.98(18) . .
C56 C57 C58 120.4(2) . .
C56 C57 C72 126.06(19) . .
C58 C57 C72 109.76(17) . .
C59 C58 C57 122.41(19) . .
C59 C58 C74 123.20(19) . .
C57 C58 C74 108.56(18) . .
C58 C59 C36 118.27(19) . .
C58 C59 C60 116.89(18) . .
C36 C59 C60 123.59(19) . .
C39 C60 C79 114.05(18) . .
C39 C60 C61 100.66(17) . .
C79 C60 C61 109.43(17) . .
C39 C60 C59 111.17(17) . .
C79 C60 C59 111.20(17) . .
C61 C60 C59 109.80(17) . .
C62 C61 C75 121.32(19) . .
C62 C61 C60 109.56(18) . .
C75 C61 C60 124.08(19) . .
C61 C62 C62 119.86(12) . 4_575
C61 C62 C40 110.31(18) . .
C62 C62 C40 120.21(12) 4_575 .
C54 C71 C71 119.58(12) . 4_575
C54 C71 C72 116.56(18) . .
C71 C71 C72 122.12(11) 4_575 .
C71 C72 C73 112.14(17) . .
C71 C72 C57 109.37(17) . .
C73 C72 C57 99.71(16) . .
C71 C72 C83 111.44(17) . .
C73 C72 C83 110.03(17) . .
C57 C72 C83 113.65(17) . .
C74 C73 C73 119.36(12) . 4_575
C74 C73 C72 111.13(18) . .
C73 C73 C72 122.77(11) 4_575 .
C73 C74 C75 123.19(19) . .
C73 C74 C58 108.17(18) . .
C75 C74 C58 118.57(19) . .
C61 C75 C74 118.01(18) . .
C61 C75 C75 118.82(12) . 4_575
C74 C75 C75 117.30(12) . 4_575
F791 C79 F793 107.94(18) . .
F791 C79 F792 106.94(18) . .
F793 C79 F792 107.45(17) . .
F791 C79 C60 112.51(17) . .
F793 C79 C60 111.01(18) . .
F792 C79 C60 110.76(18) . .
F803 C80 F802 108.58(17) . .
F803 C80 F801 106.79(18) . .
F802 C80 F801 106.24(18) . .
F803 C80 C37 112.46(18) . .
F802 C80 C37 111.41(18) . .
F801 C80 C37 111.05(17) . .
F813 C81 F812 107.34(18) . .
F813 C81 F811 107.44(18) . .
F812 C81 F811 106.37(17) . .
F813 C81 C34 113.13(18) . .
F812 C81 C34 110.94(18) . .
F811 C81 C34 111.29(18) . .
F823 C82 F821 106.91(18) . .
F823 C82 F822 108.15(18) . .
F821 C82 F822 107.42(18) . .
F823 C82 C55 112.28(18) . .
F821 C82 C55 110.30(18) . .
F822 C82 C55 111.56(18) . .
F833 C83 F832 107.06(18) . .
F833 C83 F831 107.55(18) . .
F832 C83 F831 105.98(18) . .
F833 C83 C72 110.92(18) . .
F832 C83 C72 111.64(17) . .
F831 C83 C72 113.33(17) . .
C102 C101 C102 117.5(4) 4_575 .
C102 C101 C105 121.3(2) 4_575 .
C102 C101 C105 121.3(2) . .
C103 C102 C101 121.1(3) . .
C103 C102 H102 119.4 . .
C101 C102 H102 119.4 . .
C102 C103 C104 120.6(3) . .
C102 C103 H103 119.7 . .
C104 C103 H103 119.7 . .
C103 C104 C103 119.1(4) 4_575 .
C103 C104 H104 120.5 4_575 .
C103 C104 H104 120.5 . .
C101 C105 H10A 109.5 . .
C101 C105 H10B 109.5 . .
H10A C105 H10B 109.5 . .
C101 C105 H10C 109.5 . .
H10A C105 H10C 109.5 . .
H10B C105 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.419(5) .
C1 C2 1.452(3) .
C1 C2 1.452(3) 4_575
C2 C13 1.415(3) .
C2 C3 1.451(3) .
C3 C16 1.413(3) .
C3 C4 1.459(3) .
C4 C19 1.409(4) .
C4 C3 1.459(3) 4_575
C10 C11 1.440(3) .
C10 C11 1.440(3) 4_575
C11 C12 1.378(3) .
C11 C53 1.443(3) .
C12 C13 1.435(3) .
C12 C33 1.435(3) .
C13 C14 1.420(3) .
C14 C15 1.352(3) .
C14 C34 1.528(3) .
C15 C16 1.428(3) .
C15 C37 1.530(3) .
C16 C17 1.427(3) .
C17 C18 1.382(3) .
C17 C38 1.434(3) .
C18 C19 1.433(3) .
C18 C41 1.436(3) .
C19 C18 1.433(3) 4_575
C30 C30 1.395(4) 4_575
C30 C54 1.408(3) .
C30 C31 1.440(3) .
C31 C53 1.387(3) .
C31 C32 1.432(3) .
C32 C33 1.359(3) .
C32 C55 1.529(3) .
C33 C34 1.526(3) .
C34 C81 1.546(3) .
C34 C35 1.559(3) .
C35 C56 1.429(3) .
C35 C36 1.430(3) .
C36 C59 1.412(3) .
C36 C37 1.561(3) .
C37 C38 1.524(3) .
C37 C80 1.547(3) .
C38 C39 1.362(3) .
C39 C40 1.434(3) .
C39 C60 1.530(3) .
C40 C41 1.392(3) .
C40 C62 1.449(3) .
C41 C41 1.445(4) 4_575
C53 C53 1.439(4) 4_575
C54 C71 1.386(3) .
C54 C55 1.560(3) .
C55 C56 1.532(3) .
C55 C82 1.547(3) .
C56 C57 1.383(3) .
C57 C58 1.402(3) .
C57 C72 1.546(3) .
C58 C59 1.396(3) .
C58 C74 1.467(3) .
C59 C60 1.543(3) .
C60 C79 1.533(3) .
C60 C61 1.542(3) .
C61 C62 1.399(3) .
C61 C75 1.405(3) .
C62 C62 1.409(4) 4_575
C71 C71 1.434(4) 4_575
C71 C72 1.517(3) .
C72 C73 1.523(3) .
C72 C83 1.560(3) .
C73 C74 1.388(3) .
C73 C73 1.398(4) 4_575
C74 C75 1.431(3) .
C75 C75 1.447(4) 4_575
C79 F791 1.327(2) .
C79 F793 1.338(3) .
C79 F792 1.347(3) .
C80 F803 1.332(3) .
C80 F802 1.338(3) .
C80 F801 1.342(3) .
C81 F813 1.329(3) .
C81 F812 1.337(3) .
C81 F811 1.344(3) .
C82 F823 1.323(3) .
C82 F821 1.329(3) .
C82 F822 1.333(3) .
C83 F833 1.324(3) .
C83 F832 1.328(3) .
C83 F831 1.331(3) .
C101 C102 1.389(4) 4_575
C101 C102 1.389(4) .
C101 C105 1.503(7) .
C102 C103 1.374(4) .
C102 H102 0.9300 .
C103 C104 1.375(4) .
C103 H103 0.9300 .
C104 C103 1.375(4) 4_575
C104 H104 0.9300 .
C105 H10A 0.9600 .
C105 H10B 0.9600 .
C105 H10C 0.9600 .
