#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:21:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180134 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103284.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_7103284
loop_
_publ_author_name
'Christinat, Nicolas'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Boron-based rotaxanes by multicomponent self-assembly.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3660
_journal_page_last               3662
_journal_paper_doi               10.1039/b805437a
_journal_year                    2008
_chemical_formula_moiety         'C40 H24 B2 F12 N2 O4, C28 H40 O10, 3(C7 H8)'
_chemical_formula_sum            'C89 H88 B2 F12 N2 O14'
_chemical_formula_weight         1659.23
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.487(6)
_cell_angle_beta                 107.062(6)
_cell_angle_gamma                92.798(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4013(9)
_cell_length_b                   14.5562(10)
_cell_length_c                   22.3107(17)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.5764
_cell_measurement_theta_min      2.5924
_cell_volume                     4118.6(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_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  0.1597
_diffrn_reflns_av_sigmaI/netI    0.2857
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26573
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         11389
_refine_ls_number_restraints     804
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.3203
_refine_ls_R_factor_gt           0.1543
_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)+(0.1917P)²+7.1509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3282
_refine_ls_wR_factor_ref         0.4318
_reflns_number_gt                3936
_reflns_number_total             11389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805437a.txt
_cod_data_source_block           rotaxane_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103284
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.2330(9) 0.5310(8) -0.1716(4) 0.131(5) Uani 1 1 d DU . .
F2 F -0.1083(8) 0.5247(8) -0.2112(5) 0.111(4) Uani 1 1 d DU . .
F3 F -0.2273(7) 0.6110(7) -0.2449(4) 0.089(3) Uani 1 1 d DU . .
F4A F -0.1409(17) 0.9429(14) -0.1621(7) 0.092(6) Uani 0.519(12) 1 d PDU A 1
F5A F 0.0090(10) 0.9744(10) -0.0899(9) 0.067(5) Uani 0.519(12) 1 d PDU A 1
F6A F -0.1253(13) 0.9568(11) -0.0644(8) 0.058(5) Uani 0.519(12) 1 d PDU A 1
F4B F -0.1877(11) 0.9199(13) -0.1434(9) 0.068(6) Uani 0.481(12) 1 d PDU A 2
F5B F -0.0410(14) 0.9417(12) -0.1573(9) 0.064(5) Uani 0.481(12) 1 d PDU A 2
F6B F -0.0570(19) 0.9764(15) -0.0640(8) 0.100(6) Uani 0.481(12) 1 d PDU A 2
F7 F 0.5398(9) 0.5631(7) 0.6932(5) 0.107(4) Uani 1 1 d DU . .
F8 F 0.5785(9) 0.6816(9) 0.7614(5) 0.123(4) Uani 1 1 d DU . .
F9 F 0.4254(8) 0.6564(8) 0.7016(5) 0.101(3) Uani 1 1 d DU . .
F10 F 0.6590(10) 0.9957(9) 0.6873(6) 0.157(5) Uani 1 1 d DU . .
F11 F 0.4945(9) 0.9886(8) 0.6533(7) 0.147(5) Uani 1 1 d DU . .
F12 F 0.5868(11) 1.0081(8) 0.5914(6) 0.140(5) Uani 1 1 d DU . .
O1 O 0.1321(6) 0.7572(6) 0.0740(4) 0.030(2) Uani 1 1 d . . .
O2 O 0.0327(5) 0.6124(5) 0.0534(4) 0.025(2) Uani 1 1 d . . .
O3 O 0.4821(7) 0.5950(7) 0.4555(5) 0.049(3) Uani 1 1 d . . .
O4 O 0.5570(7) 0.7362(7) 0.4411(4) 0.059(3) Uani 1 1 d . . .
O5 O 0.5190(6) 0.7227(5) 0.1644(4) 0.026(2) Uani 1 1 d . . .
O6 O 0.6924(6) 0.3864(6) 0.1676(3) 0.026(2) Uani 1 1 d . . .
O7 O 0.7588(6) 0.2248(5) 0.1159(4) 0.025(2) Uani 1 1 d . . .
O8 O 0.7168(6) 0.0953(5) 0.0050(4) 0.024(2) Uani 1 1 d . . .
O9 O 0.6108(6) 0.1442(6) -0.1163(4) 0.028(2) Uani 1 1 d . . .
O10 O 0.9894(7) 0.2868(6) 0.3376(4) 0.037(2) Uani 1 1 d . . .
O11 O 0.8237(6) 0.6277(6) 0.3263(4) 0.035(2) Uani 1 1 d . . .
O12 O 0.7520(6) 0.7908(6) 0.3748(4) 0.034(2) Uani 1 1 d . . .
O13 O 0.7892(6) 0.9078(6) 0.4924(4) 0.031(2) Uani 1 1 d . . .
O14 O 0.8901(6) 0.8516(6) 0.6115(4) 0.032(2) Uani 1 1 d . . .
N1 N 0.1906(7) 0.6220(6) 0.0164(4) 0.017(2) Uani 1 1 d U . .
N2 N 0.6781(7) 0.6196(7) 0.4931(6) 0.035(3) Uani 1 1 d . . .
B1 B 0.0932(10) 0.6772(11) 0.0282(7) 0.027(4) Uani 1 1 d . . .
B2 B 0.5698(13) 0.6731(12) 0.4858(8) 0.042(5) Uani 1 1 d . . .
C1 C 0.0914(8) 0.7464(9) 0.1236(5) 0.022(3) Uani 1 1 d U . .
C2 C 0.0992(9) 0.8068(9) 0.1756(5) 0.025(3) Uani 1 1 d U . .
H2 H 0.1394 0.8649 0.1834 0.029 Uiso 1 1 calc R . .
C3 C 0.0475(10) 0.7821(10) 0.2167(6) 0.038(3) Uani 1 1 d U . .
H3 H 0.0522 0.8236 0.2537 0.045 Uiso 1 1 calc R . .
C4 C -0.0127(11) 0.6956(11) 0.2051(6) 0.047(3) Uani 1 1 d U . .
H4 H -0.0483 0.6798 0.2341 0.057 Uiso 1 1 calc R . .
C5 C -0.0203(9) 0.6325(10) 0.1503(6) 0.037(3) Uani 1 1 d U . .
H5 H -0.0603 0.5743 0.1418 0.045 Uiso 1 1 calc R . .
C6 C 0.0325(9) 0.6590(9) 0.1099(5) 0.023(3) Uani 1 1 d U . .
C7 C 0.1902(9) 0.5300(9) 0.0129(6) 0.030(3) Uani 1 1 d U . .
H7 H 0.1296 0.4959 0.0154 0.036 Uiso 1 1 calc R . .
C8 C 0.2725(9) 0.4817(9) 0.0060(5) 0.025(3) Uani 1 1 d U . .
H8 H 0.2679 0.4159 0.0021 0.030 Uiso 1 1 calc R . .
C9 C 0.3631(8) 0.5319(8) 0.0048(5) 0.015(2) Uani 1 1 d U . .
C10 C 0.3619(9) 0.6257(8) 0.0071(5) 0.020(2) Uani 1 1 d U . .
H10 H 0.4217 0.6614 0.0049 0.024 Uiso 1 1 calc R . .
C11 C 0.2764(9) 0.6700(8) 0.0125(5) 0.020(3) Uani 1 1 d U . .
H11 H 0.2778 0.7355 0.0136 0.025 Uiso 1 1 calc R . .
C12 C 0.4542(8) 0.4803(8) 0.0013(5) 0.019(3) Uani 1 1 d U . .
H12 H 0.4476 0.4149 0.0007 0.022 Uiso 1 1 calc R . .
C13 C 0.0222(9) 0.7047(9) -0.0395(6) 0.025(3) Uani 1 1 d U . .
C14 C -0.0388(9) 0.6360(9) -0.0877(6) 0.029(3) Uani 1 1 d U . .
H14 H -0.0318 0.5724 -0.0828 0.035 Uiso 1 1 calc R . .
C15 C -0.1072(9) 0.6585(10) -0.1409(6) 0.035(3) Uani 1 1 d U . .
C16 C -0.1242(10) 0.7503(11) -0.1495(7) 0.042(3) Uani 1 1 d U . .
H16 H -0.1747 0.7651 -0.1862 0.050 Uiso 1 1 calc R . .
C17 C -0.0653(10) 0.8194(10) -0.1030(7) 0.041(3) Uani 1 1 d U A .
C18 C 0.0046(9) 0.7939(9) -0.0502(6) 0.030(3) Uani 1 1 d U . .
H18 H 0.0439 0.8422 -0.0186 0.036 Uiso 1 1 calc R . .
C19 C -0.1704(12) 0.5839(12) -0.1913(7) 0.068(4) Uani 1 1 d DU . .
C20 C -0.0837(10) 0.9190(10) -0.1121(7) 0.061(3) Uani 1 1 d DU . .
C21 C 0.4253(12) 0.6318(10) 0.4057(7) 0.044(3) Uani 1 1 d U . .
C22 C 0.3206(12) 0.5881(11) 0.3659(7) 0.056(3) Uani 1 1 d U . .
H22 H 0.2901 0.5323 0.3739 0.067 Uiso 1 1 calc R . .
C23 C 0.2714(13) 0.6348(11) 0.3167(8) 0.059(4) Uani 1 1 d U . .
H23 H 0.2078 0.6072 0.2868 0.070 Uiso 1 1 calc R . .
C24 C 0.3120(13) 0.7218(11) 0.3092(8) 0.060(4) Uani 1 1 d U . .
H24 H 0.2738 0.7541 0.2763 0.072 Uiso 1 1 calc R . .
C25 C 0.4079(11) 0.7608(10) 0.3497(7) 0.046(3) Uani 1 1 d U . .
H25 H 0.4362 0.8206 0.3466 0.055 Uiso 1 1 calc R . .
C26 C 0.4604(13) 0.7077(11) 0.3950(7) 0.051(3) Uani 1 1 d U . .
C27 C 0.7659(10) 0.6666(9) 0.4937(6) 0.033(3) Uani 1 1 d U . .
H27 H 0.7652 0.7312 0.4908 0.039 Uiso 1 1 calc R . .
C28 C 0.8584(9) 0.6255(9) 0.4985(5) 0.027(3) Uani 1 1 d U . .
H28 H 0.9202 0.6627 0.5011 0.032 Uiso 1 1 calc R . .
C29 C 0.8618(9) 0.5317(9) 0.4996(5) 0.021(2) Uani 1 1 d U . .
C30 C 0.7697(9) 0.4823(10) 0.4996(6) 0.032(3) Uani 1 1 d U . .
H30 H 0.7678 0.4173 0.5012 0.039 Uiso 1 1 calc R . .
C31 C 0.6816(10) 0.5288(10) 0.4974(6) 0.038(3) Uani 1 1 d U . .
H31 H 0.6204 0.4946 0.4990 0.045 Uiso 1 1 calc R . .
C32 C 0.9552(8) 0.4818(8) 0.5016(5) 0.018(3) Uani 1 1 d U . .
H32 H 0.9503 0.4175 0.5055 0.021 Uiso 1 1 calc R . .
C33 C 0.5820(13) 0.7149(12) 0.5548(8) 0.060(3) Uani 1 1 d U . .
C34 C 0.5557(11) 0.6640(12) 0.5996(7) 0.054(3) Uani 1 1 d U . .
H34 H 0.5434 0.5985 0.5893 0.064 Uiso 1 1 calc R . .
C35 C 0.5469(13) 0.7013(13) 0.6547(9) 0.071(3) Uani 1 1 d U . .
C36 C 0.5632(13) 0.7981(13) 0.6714(9) 0.072(4) Uani 1 1 d U . .
H36 H 0.5673 0.8250 0.7130 0.087 Uiso 1 1 calc R . .
C37 C 0.5732(14) 0.8536(13) 0.6269(10) 0.081(4) Uani 1 1 d U . .
C38 C 0.5837(13) 0.8074(12) 0.5669(8) 0.070(4) Uani 1 1 d U . .
H38 H 0.5920 0.8444 0.5359 0.084 Uiso 1 1 calc R . .
C39 C 0.5209(12) 0.6542(12) 0.7012(8) 0.078(4) Uani 1 1 d DU . .
C40 C 0.5809(14) 0.9605(14) 0.6383(9) 0.110(5) Uani 1 1 d DU . .
C41 C 0.4206(8) 0.7288(9) 0.1750(6) 0.027(3) Uani 1 1 d . . .
H41A H 0.4228 0.7074 0.2159 0.032 Uiso 1 1 calc R . .
H41B H 0.3660 0.6891 0.1409 0.032 Uiso 1 1 calc R . .
C42 C 0.5558(9) 0.6363(9) 0.1638(5) 0.022(3) Uani 1 1 d U . .
C43 C 0.5049(9) 0.5573(8) 0.1700(5) 0.020(3) Uani 1 1 d U . .
H43 H 0.4365 0.5587 0.1743 0.024 Uiso 1 1 calc R . .
C44 C 0.5524(9) 0.4724(9) 0.1702(5) 0.026(3) Uani 1 1 d U . .
H44 H 0.5157 0.4170 0.1740 0.031 Uiso 1 1 calc R . .
C45 C 0.6514(9) 0.4706(9) 0.1648(5) 0.024(3) Uani 1 1 d U . .
C46 C 0.7047(9) 0.5517(8) 0.1595(5) 0.023(3) Uani 1 1 d U . .
H46 H 0.7743 0.5508 0.1571 0.027 Uiso 1 1 calc R . .
C47 C 0.6577(9) 0.6335(9) 0.1575(5) 0.026(3) Uani 1 1 d U . .
H47 H 0.6936 0.6882 0.1520 0.031 Uiso 1 1 calc R . .
C48 C 0.7971(9) 0.3817(9) 0.1648(6) 0.028(3) Uani 1 1 d U . .
H48A H 0.8459 0.4243 0.2001 0.034 Uiso 1 1 calc R . .
H48B H 0.8023 0.4004 0.1244 0.034 Uiso 1 1 calc R . .
C49 C 0.8252(8) 0.2833(8) 0.1696(6) 0.024(3) Uani 1 1 d U . .
H49A H 0.8994 0.2791 0.1712 0.029 Uiso 1 1 calc R . .
H49B H 0.8159 0.2635 0.2088 0.029 Uiso 1 1 calc R . .
C50 C 0.7856(9) 0.1332(8) 0.1184(6) 0.026(3) Uani 1 1 d U . .
H50A H 0.7819 0.1132 0.1587 0.032 Uiso 1 1 calc R . .
H50B H 0.8583 0.1295 0.1167 0.032 Uiso 1 1 calc R . .
C51 C 0.7120(9) 0.0703(9) 0.0639(6) 0.028(3) Uani 1 1 d U . .
H51A H 0.7303 0.0055 0.0669 0.034 Uiso 1 1 calc R . .
H51B H 0.6396 0.0734 0.0662 0.034 Uiso 1 1 calc R . .
C52 C 0.6578(10) 0.0300(8) -0.0470(5) 0.026(3) Uani 1 1 d U . .
H52A H 0.5836 0.0240 -0.0477 0.031 Uiso 1 1 calc R . .
H52B H 0.6856 -0.0315 -0.0434 0.031 Uiso 1 1 calc R . .
C53 C 0.6662(9) 0.0636(8) -0.1053(5) 0.024(3) Uani 1 1 d U . .
H53A H 0.7409 0.0786 -0.1014 0.029 Uiso 1 1 calc R . .
H53B H 0.6369 0.0143 -0.1416 0.029 Uiso 1 1 calc R . .
C54 C 0.6036(9) 0.1741(9) -0.1758(6) 0.029(3) Uani 1 1 d . . .
H54A H 0.5480 0.1347 -0.2095 0.035 Uiso 1 1 calc R . .
H54B H 0.6708 0.1675 -0.1853 0.035 Uiso 1 1 calc R . .
C55 C 1.0908(10) 0.2748(10) 0.3303(6) 0.035(4) Uani 1 1 d . . .
H55A H 1.1450 0.3133 0.3653 0.042 Uiso 1 1 calc R . .
H55B H 1.0939 0.2948 0.2899 0.042 Uiso 1 1 calc R . .
C56 C 0.9527(9) 0.3754(9) 0.3369(5) 0.025(3) Uani 1 1 d U . .
C57 C 1.0092(10) 0.4544(9) 0.3329(5) 0.027(3) Uani 1 1 d U . .
H57 H 1.0794 0.4517 0.3320 0.032 Uiso 1 1 calc R . .
C58 C 0.9643(9) 0.5376(9) 0.3302(5) 0.024(3) Uani 1 1 d U . .
H58 H 1.0047 0.5920 0.3282 0.029 Uiso 1 1 calc R . .
C59 C 0.8622(9) 0.5437(9) 0.3303(5) 0.022(3) Uani 1 1 d U . .
C60 C 0.8065(9) 0.4624(9) 0.3337(5) 0.026(3) Uani 1 1 d U . .
H60 H 0.7362 0.4642 0.3346 0.031 Uiso 1 1 calc R . .
C61 C 0.8513(9) 0.3799(9) 0.3356(5) 0.030(3) Uani 1 1 d U . .
H61 H 0.8106 0.3249 0.3361 0.036 Uiso 1 1 calc R . .
C62 C 0.7195(10) 0.6328(9) 0.3259(6) 0.034(3) Uani 1 1 d U . .
H62A H 0.7106 0.6133 0.3652 0.041 Uiso 1 1 calc R . .
H62B H 0.6726 0.5908 0.2895 0.041 Uiso 1 1 calc R . .
C63 C 0.6915(10) 0.7323(9) 0.3211(6) 0.034(3) Uani 1 1 d U . .
H63A H 0.7040 0.7527 0.2829 0.041 Uiso 1 1 calc R . .
H63B H 0.6162 0.7357 0.3171 0.041 Uiso 1 1 calc R . .
C64 C 0.7101(10) 0.8765(8) 0.3811(6) 0.029(3) Uani 1 1 d U . .
H64A H 0.6418 0.8670 0.3891 0.035 Uiso 1 1 calc R . .
H64B H 0.6982 0.9040 0.3412 0.035 Uiso 1 1 calc R . .
C65 C 0.7829(10) 0.9415(8) 0.4343(5) 0.026(3) Uani 1 1 d U . .
H65A H 0.8533 0.9465 0.4285 0.031 Uiso 1 1 calc R . .
H65B H 0.7569 1.0040 0.4348 0.031 Uiso 1 1 calc R . .
C66 C 0.8578(10) 0.9696(10) 0.5428(5) 0.037(3) Uani 1 1 d U . .
H66A H 0.8370 1.0337 0.5404 0.044 Uiso 1 1 calc R . .
H66B H 0.9306 0.9686 0.5407 0.044 Uiso 1 1 calc R . .
C67 C 0.8505(11) 0.9372(10) 0.6045(6) 0.043(3) Uani 1 1 d U . .
H67A H 0.8904 0.9833 0.6408 0.051 Uiso 1 1 calc R . .
H67B H 0.7763 0.9327 0.6041 0.051 Uiso 1 1 calc R . .
C68 C 0.8898(11) 0.8222(9) 0.6691(7) 0.042(4) Uani 1 1 d . . .
H68A H 0.8212 0.8314 0.6761 0.051 Uiso 1 1 calc R . .
H68B H 0.9445 0.8602 0.7041 0.051 Uiso 1 1 calc R . .
C69 C 0.2813(10) 0.2013(9) -0.0240(6) 0.034(3) Uani 1 1 d U . .
C70 C 0.3728(10) 0.1810(8) -0.0387(6) 0.034(3) Uani 1 1 d U . .
H70 H 0.3693 0.1567 -0.0807 0.041 Uiso 1 1 calc R . .
C71 C 0.4666(11) 0.1960(9) 0.0071(7) 0.037(3) Uani 1 1 d U . .
H71 H 0.5287 0.1850 -0.0040 0.045 Uiso 1 1 calc R . .
C72 C 0.4744(11) 0.2272(9) 0.0699(7) 0.046(3) Uani 1 1 d U . .
H72 H 0.5398 0.2352 0.1023 0.055 Uiso 1 1 calc R . .
C73 C 0.3826(12) 0.2455(9) 0.0823(7) 0.045(3) Uani 1 1 d U . .
H73 H 0.3847 0.2684 0.1243 0.054 Uiso 1 1 calc R . .
C74 C 0.2867(11) 0.2318(9) 0.0356(7) 0.040(3) Uani 1 1 d U . .
H74 H 0.2245 0.2443 0.0460 0.048 Uiso 1 1 calc R . .
C75 C 0.1779(10) 0.1822(10) -0.0781(7) 0.059(4) Uani 1 1 d U . .
H75A H 0.1204 0.1687 -0.0608 0.088 Uiso 1 1 calc R . .
H75B H 0.1827 0.1288 -0.1078 0.088 Uiso 1 1 calc R . .
H75C H 0.1647 0.2369 -0.1003 0.088 Uiso 1 1 calc R . .
C76 C 1.2053(12) 0.7856(10) 0.5155(7) 0.049(3) Uani 1 1 d U . .
C77 C 1.1083(11) 0.8046(9) 0.5272(7) 0.044(3) Uani 1 1 d U . .
H77 H 1.1035 0.8167 0.5690 0.053 Uiso 1 1 calc R . .
C78 C 1.0232(11) 0.8045(9) 0.4755(7) 0.045(3) Uani 1 1 d U . .
H78 H 0.9579 0.8152 0.4824 0.054 Uiso 1 1 calc R . .
C79 C 1.0255(12) 0.7897(10) 0.4133(7) 0.053(3) Uani 1 1 d U . .
H79 H 0.9644 0.7926 0.3789 0.063 Uiso 1 1 calc R . .
C80 C 1.1164(12) 0.7713(10) 0.4034(7) 0.052(3) Uani 1 1 d U . .
H80 H 1.1196 0.7579 0.3614 0.062 Uiso 1 1 calc R . .
C81 C 1.2076(11) 0.7714(9) 0.4549(6) 0.040(3) Uani 1 1 d U . .
H81 H 1.2723 0.7613 0.4469 0.048 Uiso 1 1 calc R . .
C82 C 1.3037(13) 0.7832(11) 0.5705(8) 0.067(5) Uani 1 1 d U . .
H82A H 1.3653 0.7865 0.5554 0.100 Uiso 1 1 calc R . .
H82B H 1.3001 0.7254 0.5887 0.100 Uiso 1 1 calc R . .
H82C H 1.3091 0.8362 0.6029 0.100 Uiso 1 1 calc R . .
C83A C 0.7844(9) 0.0064(10) 0.2624(7) 0.053(3) Uani 0.694(12) 1 d PGU B 1
C84A C 0.7031(12) -0.0475(8) 0.2165(7) 0.049(4) Uani 0.694(12) 1 d PGU B 1
H84A H 0.7105 -0.1108 0.2044 0.059 Uiso 0.694(12) 1 calc PR B 1
C85A C 0.6110(10) -0.0086(10) 0.1883(6) 0.049(4) Uani 0.694(12) 1 d PGU B 1
H85A H 0.5554 -0.0454 0.1569 0.058 Uiso 0.694(12) 1 calc PR B 1
C86A C 0.6002(10) 0.0841(11) 0.2060(7) 0.054(4) Uani 0.694(12) 1 d PGU B 1
H86A H 0.5372 0.1107 0.1867 0.064 Uiso 0.694(12) 1 calc PR B 1
C87A C 0.6815(12) 0.1380(8) 0.2520(7) 0.054(4) Uani 0.694(12) 1 d PGU B 1
H87A H 0.6741 0.2014 0.2641 0.065 Uiso 0.694(12) 1 calc PR B 1
C88A C 0.7736(10) 0.0992(10) 0.2802(6) 0.052(4) Uani 0.694(12) 1 d PGU B 1
H88A H 0.8291 0.1360 0.3116 0.063 Uiso 0.694(12) 1 calc PR B 1
C89A C 0.8846(19) -0.0306(18) 0.2915(12) 0.068(6) Uani 0.694(12) 1 d PU B 1
H89A H 0.8729 -0.0975 0.2919 0.102 Uiso 0.694(12) 1 calc PR B 1
H89B H 0.9148 0.0003 0.3350 0.102 Uiso 0.694(12) 1 calc PR B 1
H89C H 0.9328 -0.0194 0.2670 0.102 Uiso 0.694(12) 1 calc PR B 1
C83B C 0.681(2) 0.039(2) 0.2368(16) 0.052(3) Uani 0.306(12) 1 d PGU B 2
C84B C 0.682(2) -0.053(2) 0.2115(14) 0.051(4) Uani 0.306(12) 1 d PGU B 2
H84B H 0.6212 -0.0832 0.1806 0.061 Uiso 0.306(12) 1 calc PR B 2
C85B C 0.771(3) -0.0995(19) 0.2316(16) 0.053(4) Uani 0.306(12) 1 d PGU B 2
H85B H 0.7715 -0.1621 0.2143 0.064 Uiso 0.306(12) 1 calc PR B 2
C86B C 0.860(2) -0.055(2) 0.2768(17) 0.056(5) Uani 0.306(12) 1 d PGU B 2
H86B H 0.9210 -0.0867 0.2905 0.067 Uiso 0.306(12) 1 calc PR B 2
C87B C 0.860(2) 0.037(2) 0.3021(15) 0.054(4) Uani 0.306(12) 1 d PGU B 2
H87B H 0.9203 0.0677 0.3330 0.065 Uiso 0.306(12) 1 calc PR B 2
C88B C 0.770(3) 0.0840(19) 0.2820(16) 0.053(4) Uani 0.306(12) 1 d PGU B 2
H88B H 0.7700 0.1466 0.2993 0.063 Uiso 0.306(12) 1 calc PR B 2
C89B C 0.585(4) 0.081(4) 0.212(3) 0.058(7) Uani 0.306(12) 1 d PU B 2
H89D H 0.5539 0.0573 0.1672 0.087 Uiso 0.306(12) 1 calc PR B 2
H89E H 0.5999 0.1487 0.2169 0.087 Uiso 0.306(12) 1 calc PR B 2
H89F H 0.5364 0.0661 0.2355 0.087 Uiso 0.306(12) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C1 O1 B1 106.5(9) . . ?
C6 O2 B1 104.1(9) . . ?
C21 O3 B2 100.9(12) . . ?
C26 O4 B2 106.1(11) . . ?
C42 O5 C41 116.2(9) . . ?
C45 O6 C48 117.8(9) . . ?
C50 O7 C49 109.7(8) . . ?
C52 O8 C51 112.4(9) . . ?
C54 O9 C53 113.9(8) . . ?
C56 O10 C55 119.1(10) . . ?
C59 O11 C62 117.0(10) . . ?
C63 O12 C64 111.9(9) . . ?
C66 O13 C65 109.4(9) . . ?
C67 O14 C68 112.1(10) . . ?
C7 N1 C11 117.9(10) . . ?
C7 N1 B1 122.1(10) . . ?
C11 N1 B1 119.9(9) . . ?
C27 N2 C31 117.2(11) . . ?
C27 N2 B2 120.0(10) . . ?
C31 N2 B2 122.8(10) . . ?
O1 B1 O2 109.0(10) . . ?
O1 B1 N1 110.1(9) . . ?
O2 B1 N1 106.3(10) . . ?
O1 B1 C13 111.6(11) . . ?
O2 B1 C13 111.2(9) . . ?
N1 B1 C13 108.5(10) . . ?
O4 B2 O3 105.0(12) . . ?
O4 B2 C33 116.5(14) . . ?
O3 B2 C33 116.7(12) . . ?
O4 B2 N2 111.9(11) . . ?
O3 B2 N2 103.4(11) . . ?
C33 B2 N2 102.7(12) . . ?
C2 C1 O1 128.8(11) . . ?
C2 C1 C6 123.0(11) . . ?
O1 C1 C6 108.2(10) . . ?
C1 C2 C3 118.1(12) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 121.1(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.3(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 117.4(13) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
O2 C6 C5 127.8(11) . . ?
O2 C6 C1 112.0(10) . . ?
C5 C6 C1 120.1(12) . . ?
N1 C7 C8 123.7(11) . . ?
N1 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.3(11) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 117.5(11) . . ?
C10 C9 C12 124.3(10) . . ?
C8 C9 C12 118.2(10) . . ?
C9 C10 C11 121.6(11) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
N1 C11 C10 121.0(11) . . ?
N1 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C12 C12 C9 124.5(13) 2_665 . ?
C12 C12 H12 117.8 2_665 . ?
C9 C12 H12 117.8 . . ?
C18 C13 C14 114.9(12) . . ?
C18 C13 B1 123.5(12) . . ?
C14 C13 B1 120.9(11) . . ?
C15 C14 C13 121.5(13) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.8(14) . . ?
C14 C15 C19 120.2(13) . . ?
C16 C15 C19 118.0(13) . . ?
C17 C16 C15 118.0(13) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C16 118.5(14) . . ?
C18 C17 C20 123.3(14) . . ?
C16 C17 C20 118.2(13) . . ?
C13 C18 C17 125.3(14) . . ?
C13 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
F1 C19 F3 107.4(12) . . ?
F1 C19 F2 104.5(13) . . ?
F3 C19 F2 102.7(12) . . ?
F1 C19 C15 113.0(12) . . ?
F3 C19 C15 116.7(13) . . ?
F2 C19 C15 111.4(12) . . ?
F6B C20 F4A 118.3(19) . . ?
F6B C20 F5B 112.8(15) . . ?
F4A C20 F5B 60.2(12) . . ?
F6B C20 F4B 111.1(15) . . ?
F4A C20 F4B 40.8(10) . . ?
F5B C20 F4B 100.4(12) . . ?
F6B C20 F5A 53.9(12) . . ?
F4A C20 F5A 110.9(14) . . ?
F5B C20 F5A 64.9(11) . . ?
F4B C20 F5A 142.7(15) . . ?
F6B C20 F6A 41.1(11) . . ?
F4A C20 F6A 104.8(14) . . ?
F5B C20 F6A 143.2(15) . . ?
F4B C20 F6A 76.7(12) . . ?
F5A C20 F6A 95.0(12) . . ?
F6B C20 C17 116.7(16) . . ?
F4A C20 C17 123.6(16) . . ?
F5B C20 C17 108.1(12) . . ?
F4B C20 C17 106.5(13) . . ?
F5A C20 C17 110.6(12) . . ?
F6A C20 C17 107.8(12) . . ?
C26 C21 O3 117.9(16) . . ?
C26 C21 C22 120.2(14) . . ?
O3 C21 C22 121.8(13) . . ?
C23 C22 C21 114.9(15) . . ?
C23 C22 H22 122.5 . . ?
C21 C22 H22 122.5 . . ?
C22 C23 C24 122.0(17) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 120.1(15) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 116.3(15) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C21 C26 C25 126.0(16) . . ?
C21 C26 O4 109.0(13) . . ?
C25 C26 O4 124.6(14) . . ?
N2 C27 C28 122.8(12) . . ?
N2 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 120.7(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 116.5(11) . . ?
C28 C29 C32 124.3(11) . . ?
C30 C29 C32 119.2(11) . . ?
C31 C30 C29 119.4(12) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N2 C31 C30 123.3(12) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C32 C32 C29 125.7(14) 2_766 . ?
C32 C32 H32 117.1 2_766 . ?
C29 C32 H32 117.1 . . ?
C38 C33 C34 115.5(16) . . ?
C38 C33 B2 117.2(15) . . ?
C34 C33 B2 123.7(16) . . ?
C35 C34 C33 124.8(17) . . ?
C35 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
C34 C35 C36 119.4(18) . . ?
C34 C35 C39 127.4(18) . . ?
C36 C35 C39 113.2(17) . . ?
C37 C36 C35 119.4(18) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 117.6(17) . . ?
C36 C37 C40 123.5(18) . . ?
C38 C37 C40 118.8(17) . . ?
C33 C38 C37 122.0(17) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
F9 C39 F8 104.9(13) . . ?
F9 C39 F7 107.2(13) . . ?
F8 C39 F7 101.9(13) . . ?
F9 C39 C35 115.3(15) . . ?
F8 C39 C35 116.3(15) . . ?
F7 C39 C35 110.1(14) . . ?
F10 C40 F12 105.7(15) . . ?
F10 C40 F11 104.0(14) . . ?
F12 C40 F11 104.7(15) . . ?
F10 C40 C37 112.9(16) . . ?
F12 C40 C37 119.0(16) . . ?
F11 C40 C37 109.3(15) . . ?
O5 C41 C54 108.1(10) . 2_665 ?
O5 C41 H41A 110.1 . . ?
C54 C41 H41A 110.1 2_665 . ?
O5 C41 H41B 110.1 . . ?
C54 C41 H41B 110.1 2_665 . ?
H41A C41 H41B 108.4 . . ?
C43 C42 O5 125.9(11) . . ?
C43 C42 C47 119.1(12) . . ?
O5 C42 C47 114.9(10) . . ?
C42 C43 C44 120.6(11) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.7(12) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
O6 C45 C44 115.6(11) . . ?
O6 C45 C46 124.5(11) . . ?
C44 C45 C46 119.8(12) . . ?
C47 C46 C45 120.5(11) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 120.1(11) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
O6 C48 C49 108.2(10) . . ?
O6 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O6 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O7 C49 C48 108.7(9) . . ?
O7 C49 H49A 109.9 . . ?
C48 C49 H49A 109.9 . . ?
O7 C49 H49B 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O7 C50 C51 110.0(9) . . ?
O7 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
O7 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
O8 C51 C50 111.4(10) . . ?
O8 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
O8 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
O8 C52 C53 107.8(10) . . ?
O8 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O8 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.5 . . ?
O9 C53 C52 110.4(9) . . ?
O9 C53 H53A 109.6 . . ?
C52 C53 H53A 109.6 . . ?
O9 C53 H53B 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
O9 C54 C41 110.2(10) . 2_665 ?
O9 C54 H54A 109.6 . . ?
C41 C54 H54A 109.6 2_665 . ?
O9 C54 H54B 109.6 . . ?
C41 C54 H54B 109.6 2_665 . ?
H54A C54 H54B 108.1 . . ?
O10 C55 C68 109.0(11) . 2_766 ?
O10 C55 H55A 109.9 . . ?
C68 C55 H55A 109.9 2_766 . ?
O10 C55 H55B 109.9 . . ?
C68 C55 H55B 109.9 2_766 . ?
H55A C55 H55B 108.3 . . ?
C61 C56 C57 119.0(12) . . ?
C61 C56 O10 116.1(11) . . ?
C57 C56 O10 124.8(11) . . ?
C56 C57 C58 120.2(12) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 121.4(12) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
O11 C59 C58 117.6(11) . . ?
O11 C59 C60 125.2(11) . . ?
C58 C59 C60 117.2(12) . . ?
C61 C60 C59 121.0(12) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C56 C61 C60 121.2(12) . . ?
C56 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
O11 C62 C63 109.0(11) . . ?
O11 C62 H62A 109.9 . . ?
C63 C62 H62A 109.9 . . ?
O11 C62 H62B 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O12 C63 C62 110.1(9) . . ?
O12 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
O12 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
O12 C64 C65 110.6(10) . . ?
O12 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
O12 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
O13 C65 C64 109.5(10) . . ?
O13 C65 H65A 109.8 . . ?
C64 C65 H65A 109.8 . . ?
O13 C65 H65B 109.8 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
O13 C66 C67 107.2(10) . . ?
O13 C66 H66A 110.3 . . ?
C67 C66 H66A 110.3 . . ?
O13 C66 H66B 110.3 . . ?
C67 C66 H66B 110.3 . . ?
H66A C66 H66B 108.5 . . ?
O14 C67 C66 110.7(11) . . ?
O14 C67 H67A 109.5 . . ?
C66 C67 H67A 109.5 . . ?
O14 C67 H67B 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
O14 C68 C55 111.1(12) . 2_766 ?
O14 C68 H68A 109.4 . . ?
C55 C68 H68A 109.4 2_766 . ?
O14 C68 H68B 109.4 . . ?
C55 C68 H68B 109.4 2_766 . ?
H68A C68 H68B 108.0 . . ?
C74 C69 C70 119.4(13) . . ?
C74 C69 C75 123.5(13) . . ?
C70 C69 C75 117.1(13) . . ?
C71 C70 C69 119.9(13) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 121.8(14) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C73 C72 C71 116.3(14) . . ?
C73 C72 H72 121.9 . . ?
C71 C72 H72 121.9 . . ?
C72 C73 C74 122.2(14) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C69 C74 C73 120.4(14) . . ?
C69 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 118.8(15) . . ?
C81 C76 C82 121.1(14) . . ?
C77 C76 C82 120.1(14) . . ?
C78 C77 C76 116.7(14) . . ?
C78 C77 H77 121.6 . . ?
C76 C77 H77 121.6 . . ?
C77 C78 C79 124.5(15) . . ?
C77 C78 H78 117.8 . . ?
C79 C78 H78 117.8 . . ?
C80 C79 C78 117.8(15) . . ?
C80 C79 H79 121.1 . . ?
C78 C79 H79 121.1 . . ?
C79 C80 C81 120.5(15) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C76 C81 C80 121.6(14) . . ?
C76 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84A C83A C88A 120.0 . . ?
C84A C83A C89A 121.8(14) . . ?
C88A C83A C89A 118.1(14) . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C87A C88A C83A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C83A C88A H88A 120.0 . . ?
C83A C89A H89A 109.5 . . ?
C83A C89A H89B 109.5 . . ?
H89A C89A H89B 109.5 . . ?
C83A C89A H89C 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
C84B C83B C88B 120.0 . . ?
C84B C83B C89B 115(3) . . ?
C88B C83B C89B 125(3) . . ?
C85B C84B C83B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C86B C87B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C88B C87B C86B 120.0 . . ?
C88B C87B H87B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C87B C88B C83B 120.0 . . ?
C87B C88B H88B 120.0 . . ?
C83B C88B H88B 120.0 . . ?
C83B C89B H89D 109.5 . . ?
C83B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C83B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C19 1.311(14) . ?
F2 C19 1.354(14) . ?
F3 C19 1.331(13) . ?
F4A C20 1.251(15) . ?
F5A C20 1.376(15) . ?
F6A C20 1.411(15) . ?
F4B C20 1.365(15) . ?
F5B C20 1.361(15) . ?
F6B C20 1.234(15) . ?
F7 C39 1.364(15) . ?
F8 C39 1.342(15) . ?
F9 C39 1.285(14) . ?
F10 C40 1.305(16) . ?
F11 C40 1.364(16) . ?
F12 C40 1.338(16) . ?
O1 C1 1.390(13) . ?
O1 B1 1.426(16) . ?
O2 C6 1.363(13) . ?
O2 B1 1.475(15) . ?
O3 C21 1.333(15) . ?
O3 B2 1.538(19) . ?
O4 C26 1.406(17) . ?
O4 B2 1.411(18) . ?
O5 C42 1.374(13) . ?
O5 C41 1.411(12) . ?
O6 C45 1.367(13) . ?
O6 C48 1.428(12) . ?
O7 C50 1.400(13) . ?
O7 C49 1.422(13) . ?
O8 C52 1.418(13) . ?
O8 C51 1.422(13) . ?
O9 C54 1.423(13) . ?
O9 C53 1.425(13) . ?
O10 C56 1.402(14) . ?
O10 C55 1.431(14) . ?
O11 C59 1.353(13) . ?
O11 C62 1.400(14) . ?
O12 C63 1.397(13) . ?
O12 C64 1.402(13) . ?
O13 C66 1.416(14) . ?
O13 C65 1.417(13) . ?
O14 C67 1.386(15) . ?
O14 C68 1.402(14) . ?
N1 C7 1.332(14) . ?
N1 C11 1.346(13) . ?
N1 B1 1.636(17) . ?
N2 C27 1.327(14) . ?
N2 C31 1.339(16) . ?
N2 B2 1.654(19) . ?
B1 C13 1.636(18) . ?
B2 C33 1.55(2) . ?
C1 C2 1.349(16) . ?
C1 C6 1.416(16) . ?
C2 C3 1.370(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(15) . ?
C5 H5 0.9500 . ?
C7 C8 1.373(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(15) . ?
C9 C12 1.481(14) . ?
C10 C11 1.370(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C12 1.35(2) 2_665 ?
C12 H12 0.9500 . ?
C13 C18 1.366(16) . ?
C13 C14 1.410(16) . ?
C14 C15 1.354(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(18) . ?
C15 C19 1.495(19) . ?
C16 C17 1.384(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(17) . ?
C17 C20 1.508(19) . ?
C18 H18 0.9500 . ?
C21 C26 1.255(19) . ?
C21 C22 1.49(2) . ?
C22 C23 1.375(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(18) . ?
C25 H25 0.9500 . ?
C27 C28 1.384(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(16) . ?
C29 C32 1.470(14) . ?
C30 C31 1.380(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C32 1.31(2) 2_766 ?
C32 H32 0.9500 . ?
C33 C38 1.34(2) . ?
C33 C34 1.420(19) . ?
C34 C35 1.33(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.40(2) . ?
C35 C39 1.42(2) . ?
C36 C37 1.38(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.48(2) . ?
C37 C40 1.54(2) . ?
C38 H38 0.9500 . ?
C41 C54 1.464(16) 2_665 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.350(15) . ?
C42 C47 1.414(15) . ?
C43 C44 1.418(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(16) . ?
C46 C47 1.372(15) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.506(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.499(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.472(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C41 1.464(16) 2_665 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C68 1.448(17) 2_766 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.356(16) . ?
C56 C57 1.371(16) . ?
C57 C58 1.378(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(16) . ?
C60 C61 1.368(16) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.521(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.494(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.532(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C55 1.448(17) 2_766 ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C74 1.333(17) . ?
C69 C70 1.394(17) . ?
C69 C75 1.536(17) . ?
C70 C71 1.357(17) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(19) . ?
C71 H71 0.9500 . ?
C72 C73 1.370(19) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(18) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C81 1.354(18) . ?
C76 C77 1.432(18) . ?
C76 C82 1.52(2) . ?
C77 C78 1.363(18) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(19) . ?
C78 H78 0.9500 . ?
C79 C80 1.333(19) . ?
C79 H79 0.9500 . ?
C80 C81 1.411(18) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83A C84A 1.3900 . ?
C83A C88A 1.3900 . ?
C83A C89A 1.47(2) . ?
C84A C85A 1.3900 . ?
C84A H84A 0.9500 . ?
C85A C86A 1.3900 . ?
C85A H85A 0.9500 . ?
C86A C87A 1.3900 . ?
C86A H86A 0.9500 . ?
C87A C88A 1.3900 . ?
C87A H87A 0.9500 . ?
C88A H88A 0.9500 . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C83B C84B 1.3900 . ?
C83B C88B 1.3900 . ?
C83B C89B 1.44(6) . ?
C84B C85B 1.3900 . ?
C84B H84B 0.9500 . ?
C85B C86B 1.3900 . ?
C85B H85B 0.9500 . ?
C86B C87B 1.3900 . ?
C86B H86B 0.9500 . ?
C87B C88B 1.3900 . ?
C87B H87B 0.9500 . ?
C88B H88B 0.9500 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 B1 O2 -4.2(12) . . . . ?
C1 O1 B1 N1 -120.4(10) . . . . ?
C1 O1 B1 C13 119.0(10) . . . . ?
C6 O2 B1 O1 4.0(12) . . . . ?
C6 O2 B1 N1 122.6(9) . . . . ?
C6 O2 B1 C13 -119.5(11) . . . . ?
C7 N1 B1 O1 135.8(11) . . . . ?
C11 N1 B1 O1 -41.4(14) . . . . ?
C7 N1 B1 O2 17.9(15) . . . . ?
C11 N1 B1 O2 -159.3(9) . . . . ?
C7 N1 B1 C13 -101.8(12) . . . . ?
C11 N1 B1 C13 81.0(12) . . . . ?
C26 O4 B2 O3 10.1(15) . . . . ?
C26 O4 B2 C33 -120.8(14) . . . . ?
C26 O4 B2 N2 121.5(13) . . . . ?
C21 O3 B2 O4 -9.7(14) . . . . ?
C21 O3 B2 C33 121.0(14) . . . . ?
C21 O3 B2 N2 -127.1(11) . . . . ?
C27 N2 B2 O4 41.1(18) . . . . ?
C31 N2 B2 O4 -137.8(13) . . . . ?
C27 N2 B2 O3 153.6(12) . . . . ?
C31 N2 B2 O3 -25.3(17) . . . . ?
C27 N2 B2 C33 -84.6(15) . . . . ?
C31 N2 B2 C33 96.5(15) . . . . ?
B1 O1 C1 C2 -174.4(13) . . . . ?
B1 O1 C1 C6 2.7(12) . . . . ?
O1 C1 C2 C3 176.7(11) . . . . ?
C6 C1 C2 C3 -0.1(18) . . . . ?
C1 C2 C3 C4 -0.2(18) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -0.1(19) . . . . ?
B1 O2 C6 C5 174.3(12) . . . . ?
B1 O2 C6 C1 -2.3(12) . . . . ?
C4 C5 C6 O2 -176.6(12) . . . . ?
C4 C5 C6 C1 -0.1(17) . . . . ?
C2 C1 C6 O2 177.2(10) . . . . ?
O1 C1 C6 O2 -0.2(13) . . . . ?
C2 C1 C6 C5 0.2(18) . . . . ?
O1 C1 C6 C5 -177.1(10) . . . . ?
C11 N1 C7 C8 0.4(18) . . . . ?
B1 N1 C7 C8 -176.9(11) . . . . ?
N1 C7 C8 C9 2.4(18) . . . . ?
C7 C8 C9 C10 -3.5(17) . . . . ?
C7 C8 C9 C12 176.3(10) . . . . ?
C8 C9 C10 C11 2.1(17) . . . . ?
C12 C9 C10 C11 -177.7(10) . . . . ?
C7 N1 C11 C10 -1.9(16) . . . . ?
B1 N1 C11 C10 175.4(10) . . . . ?
C9 C10 C11 N1 0.6(17) . . . . ?
C10 C9 C12 C12 -1(2) . . . 2_665 ?
C8 C9 C12 C12 178.9(13) . . . 2_665 ?
O1 B1 C13 C18 1.0(16) . . . . ?
O2 B1 C13 C18 122.9(12) . . . . ?
N1 B1 C13 C18 -120.5(12) . . . . ?
O1 B1 C13 C14 -168.8(10) . . . . ?
O2 B1 C13 C14 -46.8(15) . . . . ?
N1 B1 C13 C14 69.8(13) . . . . ?
C18 C13 C14 C15 1.6(16) . . . . ?
B1 C13 C14 C15 172.1(11) . . . . ?
C13 C14 C15 C16 -2.9(18) . . . . ?
C13 C14 C15 C19 179.7(11) . . . . ?
C14 C15 C16 C17 2.9(19) . . . . ?
C19 C15 C16 C17 -179.6(12) . . . . ?
C15 C16 C17 C18 -1.7(18) . . . . ?
C15 C16 C17 C20 -179.8(11) . . . . ?
C14 C13 C18 C17 -0.5(17) . . . . ?
B1 C13 C18 C17 -170.8(11) . . . . ?
C16 C17 C18 C13 0.6(19) . . . . ?
C20 C17 C18 C13 178.6(11) . . . . ?
C14 C15 C19 F1 61.8(17) . . . . ?
C16 C15 C19 F1 -115.7(14) . . . . ?
C14 C15 C19 F3 -173.0(12) . . . . ?
C16 C15 C19 F3 9.5(18) . . . . ?
C14 C15 C19 F2 -55.5(16) . . . . ?
C16 C15 C19 F2 127.0(13) . . . . ?
C18 C17 C20 F6B -20(2) . . . . ?
C16 C17 C20 F6B 158.0(17) . . . . ?
C18 C17 C20 F4A 174.1(17) . . . . ?
C16 C17 C20 F4A -8(2) . . . . ?
C18 C17 C20 F5B 108.4(15) . . . . ?
C16 C17 C20 F5B -73.7(16) . . . . ?
C18 C17 C20 F4B -144.5(14) . . . . ?
C16 C17 C20 F4B 33.4(17) . . . . ?
C18 C17 C20 F5A 39.1(18) . . . . ?
C16 C17 C20 F5A -143.0(13) . . . . ?
C18 C17 C20 F6A -63.5(16) . . . . ?
C16 C17 C20 F6A 114.4(14) . . . . ?
B2 O3 C21 C26 6.1(17) . . . . ?
B2 O3 C21 C22 -170.4(13) . . . . ?
C26 C21 C22 C23 3(2) . . . . ?
O3 C21 C22 C23 179.4(13) . . . . ?
C21 C22 C23 C24 -7(2) . . . . ?
C22 C23 C24 C25 4(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
O3 C21 C26 C25 -173.0(13) . . . . ?
C22 C21 C26 C25 4(3) . . . . ?
O3 C21 C26 O4 0(2) . . . . ?
C22 C21 C26 O4 176.7(12) . . . . ?
C24 C25 C26 C21 -6(2) . . . . ?
C24 C25 C26 O4 -178.4(14) . . . . ?
B2 O4 C26 C21 -7.0(17) . . . . ?
B2 O4 C26 C25 166.3(15) . . . . ?
C31 N2 C27 C28 0(2) . . . . ?
B2 N2 C27 C28 -178.8(12) . . . . ?
N2 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 C30 -3.9(18) . . . . ?
C27 C28 C29 C32 177.0(11) . . . . ?
C28 C29 C30 C31 1.2(18) . . . . ?
C32 C29 C30 C31 -179.6(11) . . . . ?
C27 N2 C31 C30 -3(2) . . . . ?
B2 N2 C31 C30 176.0(12) . . . . ?
C29 C30 C31 N2 2(2) . . . . ?
C28 C29 C32 C32 -5(2) . . . 2_766 ?
C30 C29 C32 C32 176.2(14) . . . 2_766 ?
O4 B2 C33 C38 -3(2) . . . . ?
O3 B2 C33 C38 -127.8(17) . . . . ?
N2 B2 C33 C38 119.9(15) . . . . ?
O4 B2 C33 C34 154.7(13) . . . . ?
O3 B2 C33 C34 30(2) . . . . ?
N2 B2 C33 C34 -82.6(16) . . . . ?
C38 C33 C34 C35 -9(3) . . . . ?
B2 C33 C34 C35 -167.1(16) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C33 C34 C35 C39 180.0(16) . . . . ?
C34 C35 C36 C37 9(3) . . . . ?
C39 C35 C36 C37 -170.2(16) . . . . ?
C35 C36 C37 C38 -10(3) . . . . ?
C35 C36 C37 C40 174.1(16) . . . . ?
C34 C33 C38 C37 8(3) . . . . ?
B2 C33 C38 C37 167.3(15) . . . . ?
C36 C37 C38 C33 1(3) . . . . ?
C40 C37 C38 C33 177.3(17) . . . . ?
C34 C35 C39 F9 -101(2) . . . . ?
C36 C35 C39 F9 79(2) . . . . ?
C34 C35 C39 F8 135.9(18) . . . . ?
C36 C35 C39 F8 -45(2) . . . . ?
C34 C35 C39 F7 21(2) . . . . ?
C36 C35 C39 F7 -160.0(15) . . . . ?
C36 C37 C40 F10 58(2) . . . . ?
C38 C37 C40 F10 -118.4(19) . . . . ?
C36 C37 C40 F12 -177.8(17) . . . . ?
C38 C37 C40 F12 6(3) . . . . ?
C36 C37 C40 F11 -58(2) . . . . ?
C38 C37 C40 F11 126.4(17) . . . . ?
C42 O5 C41 C54 178.4(9) . . . 2_665 ?
C41 O5 C42 C43 2.6(16) . . . . ?
C41 O5 C42 C47 -175.8(10) . . . . ?
O5 C42 C43 C44 -178.4(10) . . . . ?
C47 C42 C43 C44 -0.1(17) . . . . ?
C42 C43 C44 C45 0.8(16) . . . . ?
C48 O6 C45 C44 -177.5(10) . . . . ?
C48 O6 C45 C46 -0.2(16) . . . . ?
C43 C44 C45 O6 177.7(9) . . . . ?
C43 C44 C45 C46 0.3(17) . . . . ?
O6 C45 C46 C47 -179.3(10) . . . . ?
C44 C45 C46 C47 -2.1(17) . . . . ?
C45 C46 C47 C42 2.8(17) . . . . ?
C43 C42 C47 C46 -1.7(17) . . . . ?
O5 C42 C47 C46 176.8(10) . . . . ?
C45 O6 C48 C49 179.3(9) . . . . ?
C50 O7 C49 C48 178.3(9) . . . . ?
O6 C48 C49 O7 64.0(12) . . . . ?
C49 O7 C50 C51 176.7(9) . . . . ?
C52 O8 C51 C50 172.7(9) . . . . ?
O7 C50 C51 O8 60.7(12) . . . . ?
C51 O8 C52 C53 178.8(9) . . . . ?
C54 O9 C53 C52 -172.4(10) . . . . ?
O8 C52 C53 O9 -69.6(12) . . . . ?
C53 O9 C54 C41 -160.6(9) . . . 2_665 ?
C56 O10 C55 C68 -178.6(10) . . . 2_766 ?
C55 O10 C56 C61 171.7(10) . . . . ?
C55 O10 C56 C57 -3.5(17) . . . . ?
C61 C56 C57 C58 2.5(18) . . . . ?
O10 C56 C57 C58 177.5(10) . . . . ?
C56 C57 C58 C59 -1.1(17) . . . . ?
C62 O11 C59 C58 179.4(10) . . . . ?
C62 O11 C59 C60 0.5(16) . . . . ?
C57 C58 C59 O11 -178.7(10) . . . . ?
C57 C58 C59 C60 0.3(17) . . . . ?
O11 C59 C60 C61 177.9(10) . . . . ?
C58 C59 C60 C61 -1.1(17) . . . . ?
C57 C56 C61 C60 -3.3(18) . . . . ?
O10 C56 C61 C60 -178.7(10) . . . . ?
C59 C60 C61 C56 2.6(18) . . . . ?
C59 O11 C62 C63 -179.9(9) . . . . ?
C64 O12 C63 C62 -163.4(10) . . . . ?
O11 C62 C63 O12 -64.1(13) . . . . ?
C63 O12 C64 C65 -173.3(10) . . . . ?
C66 O13 C65 C64 -179.8(10) . . . . ?
O12 C64 C65 O13 -66.7(12) . . . . ?
C65 O13 C66 C67 172.6(10) . . . . ?
C68 O14 C67 C66 176.7(11) . . . . ?
O13 C66 C67 O14 66.4(13) . . . . ?
C67 O14 C68 C55 167.4(11) . . . 2_766 ?
C74 C69 C70 C71 -2.7(19) . . . . ?
C75 C69 C70 C71 -179.8(11) . . . . ?
C69 C70 C71 C72 3.3(19) . . . . ?
C70 C71 C72 C73 -2.7(19) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C70 C69 C74 C73 2(2) . . . . ?
C75 C69 C74 C73 178.5(12) . . . . ?
C72 C73 C74 C69 -1(2) . . . . ?
C81 C76 C77 C78 2(2) . . . . ?
C82 C76 C77 C78 -179.3(13) . . . . ?
C76 C77 C78 C79 -2(2) . . . . ?
C77 C78 C79 C80 2(2) . . . . ?
C78 C79 C80 C81 -3(2) . . . . ?
C77 C76 C81 C80 -3(2) . . . . ?
C82 C76 C81 C80 178.5(13) . . . . ?
C79 C80 C81 C76 3(2) . . . . ?
C88A C83A C84A C85A 0.0 . . . . ?
C89A C83A C84A C85A -177.4(17) . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C85A C86A C87A C88A 0.0 . . . . ?
C86A C87A C88A C83A 0.0 . . . . ?
C84A C83A C88A C87A 0.0 . . . . ?
C89A C83A C88A C87A 177.5(17) . . . . ?
C88B C83B C84B C85B 0.0 . . . . ?
C89B C83B C84B C85B 179(4) . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C84B C85B C86B C87B 0.0 . . . . ?
C85B C86B C87B C88B 0.0 . . . . ?
C86B C87B C88B C83B 0.0 . . . . ?
C84B C83B C88B C87B 0.0 . . . . ?
C89B C83B C88B C87B -179(4) . . . . ?
