#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:02:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178970 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/99/4119998.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_4119998
loop_
_publ_author_name
'Chuandong Dou'
'Shohei Saito'
'Shigehiro Yamaguchi'
_publ_contact_author_address
'Nagoya University, Furo, Chikusa, Nagoya, Japan'
_publ_contact_author_email       yamaguchi@chem.nagoya-u.c.jp
_publ_contact_author_fax         +81-52-789-5947
_publ_contact_author_name        'Shigehiro Yamaguchi'
_publ_contact_author_phone       +81-52-789-2291
_publ_section_title
;
 A Pentacoordinate Boron-Containing π-Electron System with Cl-B-Cl
 Three-Center Four-Electron Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9346
_journal_page_last               9349
_journal_paper_doi               10.1021/ja404724f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C76 H66 B2 O4'
_chemical_formula_sum            'C76 H66 B2 O4'
_chemical_formula_weight         1064.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                93.300(5)
_cell_angle_beta                 111.392(6)
_cell_angle_gamma                93.171(5)
_cell_formula_units_Z            2
_cell_length_a                   14.436(6)
_cell_length_b                   14.773(6)
_cell_length_c                   15.043(6)
_cell_measurement_reflns_used    7065
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9975
_cell_measurement_theta_min      2.8448
_cell_volume                     2972(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25769
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10935
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0823
_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)+(0.1288P)²+1.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                8366
_reflns_number_total             10935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404724f_si_001_2.cif
_cod_data_source_block           compound5
_cod_database_code               4119998
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
C1 C 0.0848(2) -0.00125(19) 0.3512(2) 0.0402(6) Uani 1 1 d . . .
H1 H 0.1084 0.0630 0.3317 0.048 Uiso 1 1 calc R . .
C2 C 0.04563(18) -0.00189(16) 0.42363(18) 0.0318(5) Uani 1 1 d . . .
B1 B 0.0388(2) 0.08858(19) 0.4782(2) 0.0319(6) Uani 1 1 d . . .
C3 C -0.01236(18) 0.08649(16) 0.55304(18) 0.0315(5) Uani 1 1 d . . .
C4 C -0.0239(2) 0.16652(18) 0.6010(2) 0.0415(6) Uani 1 1 d . . .
H2 H -0.0008 0.2315 0.5826 0.050 Uiso 1 1 calc R . .
C5 C -0.0645(2) 0.1645(2) 0.6717(2) 0.0477(7) Uani 1 1 d . . .
H3 H -0.0729 0.2275 0.7075 0.057 Uiso 1 1 calc R . .
C6 C -0.0938(2) 0.0825(2) 0.6963(2) 0.0479(7) Uani 1 1 d . . .
H4 H -0.1240 0.0809 0.7524 0.057 Uiso 1 1 calc R . .
C7 C 0.08958(18) 0.18029(16) 0.46139(17) 0.0308(5) Uani 1 1 d . . .
C8 C 0.03198(18) 0.24188(16) 0.40094(17) 0.0307(5) Uani 1 1 d . . .
C9 C -0.07310(19) 0.22186(17) 0.3499(2) 0.0376(6) Uani 1 1 d . . .
H5 H -0.1095 0.1591 0.3594 0.045 Uiso 1 1 calc R . .
C10 C -0.1274(2) 0.28062(18) 0.2898(2) 0.0421(7) Uani 1 1 d . . .
H6 H -0.2067 0.2639 0.2516 0.050 Uiso 1 1 calc R . .
C11 C -0.0822(2) 0.36400(17) 0.2760(2) 0.0414(6) Uani 1 1 d . . .
H7 H -0.1263 0.4093 0.2261 0.050 Uiso 1 1 calc R . .
C12 C 0.01670(19) 0.38628(16) 0.32584(18) 0.0340(6) Uani 1 1 d . . .
C13 C 0.07894(18) 0.32578(15) 0.38783(17) 0.0297(5) Uani 1 1 d . . .
C14 C 0.18181(18) 0.34434(16) 0.43262(18) 0.0320(5) Uani 1 1 d . . .
H8 H 0.2167 0.4080 0.4233 0.038 Uiso 1 1 calc R . .
C15 C 0.24032(18) 0.28214(16) 0.48920(18) 0.0325(5) Uani 1 1 d . . .
C16 C 0.3467(2) 0.29593(18) 0.5304(2) 0.0397(6) Uani 1 1 d . . .
C17 C 0.4037(2) 0.23335(19) 0.5834(2) 0.0463(7) Uani 1 1 d . . .
H9 H 0.4843 0.2454 0.6132 0.056 Uiso 1 1 calc R . .
C18 C 0.3565(2) 0.15224(19) 0.5990(2) 0.0468(7) Uani 1 1 d . . .
H10 H 0.4016 0.1024 0.6410 0.056 Uiso 1 1 calc R . .
C19 C 0.2557(2) 0.13638(18) 0.5620(2) 0.0405(6) Uani 1 1 d . . .
H11 H 0.2216 0.0746 0.5764 0.049 Uiso 1 1 calc R . .
C20 C 0.19367(19) 0.19949(16) 0.50457(18) 0.0331(6) Uani 1 1 d . . .
O1 O 0.06645(13) 0.46740(11) 0.32090(13) 0.0386(4) Uani 1 1 d . . .
C21 C 0.01375(13) 0.52981(10) 0.26210(11) 0.0355(6) Uani 1 1 d G . .
C22 C -0.05050(13) 0.58347(11) 0.28713(11) 0.0379(6) Uani 1 1 d G . .
C23 C -0.09865(13) 0.64876(11) 0.22773(14) 0.0464(7) Uani 1 1 d G . .
H67 H -0.1487 0.6906 0.2472 0.056 Uiso 1 1 calc R . .
C24 C -0.08256(15) 0.66038(12) 0.14331(13) 0.0528(8) Uani 1 1 d G . .
C25 C -0.01831(16) 0.60672(13) 0.11829(11) 0.0516(8) Uani 1 1 d G . .
H68 H -0.0058 0.6158 0.0525 0.062 Uiso 1 1 calc R . .
C26 C 0.02984(13) 0.54143(12) 0.17768(12) 0.0455(7) Uani 1 1 d G . .
C27 C -0.0644(2) 0.5744(2) 0.3822(2) 0.0478(7) Uani 1 1 d . . .
H69 H -0.1021 0.5103 0.3802 0.072 Uiso 1 1 calc R . .
H70 H -0.1071 0.6268 0.3935 0.072 Uiso 1 1 calc R . .
H71 H 0.0063 0.5798 0.4387 0.072 Uiso 1 1 calc R . .
C28 C -0.1335(3) 0.7332(3) 0.0790(3) 0.0782(12) Uani 1 1 d . . .
H72 H -0.0882 0.7954 0.1008 0.117 Uiso 1 1 calc R . .
H73 H -0.2036 0.7420 0.0844 0.117 Uiso 1 1 calc R . .
H74 H -0.1441 0.7128 0.0071 0.117 Uiso 1 1 calc R . .
C29 C 0.1004(3) 0.4815(3) 0.1512(3) 0.0638(9) Uani 1 1 d . . .
H75 H 0.1099 0.5035 0.0890 0.096 Uiso 1 1 calc R . .
H76 H 0.0698 0.4130 0.1377 0.096 Uiso 1 1 calc R . .
H77 H 0.1705 0.4865 0.2086 0.096 Uiso 1 1 calc R . .
O2 O 0.38760(14) 0.37588(12) 0.51194(16) 0.0471(5) Uani 1 1 d . . .
C30 C 0.4854(2) 0.37498(18) 0.5122(2) 0.0401(6) Uani 1 1 d . . .
C31 C 0.5639(2) 0.41546(17) 0.5906(2) 0.0379(6) Uani 1 1 d . . .
C32 C 0.6588(2) 0.41628(18) 0.5863(2) 0.0400(6) Uani 1 1 d . . .
H12 H 0.7221 0.4472 0.6470 0.048 Uiso 1 1 calc R . .
C33 C 0.6752(2) 0.3791(2) 0.5073(2) 0.0446(7) Uani 1 1 d . . .
C34 C 0.5937(2) 0.3400(2) 0.4304(2) 0.0512(7) Uani 1 1 d . . .
H13 H 0.6050 0.3108 0.3678 0.061 Uiso 1 1 calc R . .
C35 C 0.4975(2) 0.3373(2) 0.4311(2) 0.0469(7) Uani 1 1 d . . .
C36 C 0.5467(2) 0.4566(2) 0.6759(2) 0.0491(7) Uani 1 1 d . . .
H14 H 0.6146 0.4890 0.7256 0.074 Uiso 1 1 calc R . .
H15 H 0.5201 0.4049 0.7086 0.074 Uiso 1 1 calc R . .
H16 H 0.4931 0.5051 0.6538 0.074 Uiso 1 1 calc R . .
C37 C 0.7794(2) 0.3804(3) 0.5055(3) 0.0604(9) Uani 1 1 d . . .
H17 H 0.7771 0.3440 0.4419 0.091 Uiso 1 1 calc R . .
H18 H 0.8265 0.3496 0.5657 0.091 Uiso 1 1 calc R . .
H19 H 0.8076 0.4486 0.5077 0.091 Uiso 1 1 calc R . .
C38 C 0.4088(3) 0.2954(3) 0.3454(3) 0.0663(10) Uani 1 1 d . . .
H20 H 0.3793 0.2351 0.3638 0.099 Uiso 1 1 calc R . .
H21 H 0.4320 0.2796 0.2876 0.099 Uiso 1 1 calc R . .
H22 H 0.3532 0.3421 0.3251 0.099 Uiso 1 1 calc R . .
C39 C -0.1468(2) -0.1957(2) 0.8136(2) 0.0543(8) Uani 1 1 d . . .
H23 H -0.1634 -0.2524 0.7599 0.065 Uiso 1 1 calc R . .
C40 C -0.0498(2) -0.1574(2) 0.8595(2) 0.0445(7) Uani 1 1 d . . .
H24 H 0.0096 -0.1861 0.8422 0.053 Uiso 1 1 calc R . .
C41 C -0.0266(2) -0.08275(18) 0.92741(19) 0.0371(6) Uani 1 1 d . . .
B2 B 0.0825(2) -0.0419(2) 0.9796(2) 0.0384(7) Uani 1 1 d . . .
C42 C 0.1047(2) 0.04459(18) 1.05118(19) 0.0385(6) Uani 1 1 d . . .
C43 C 0.2010(2) 0.0856(2) 1.0953(2) 0.0538(8) Uani 1 1 d . . .
H25 H 0.2608 0.0590 1.0771 0.065 Uiso 1 1 calc R . .
C44 C 0.2221(2) 0.1602(3) 1.1624(3) 0.0632(9) Uani 1 1 d . . .
H26 H 0.2980 0.1907 1.1960 0.076 Uiso 1 1 calc R . .
C45 C 0.16876(19) -0.09022(18) 0.96275(19) 0.0369(6) Uani 1 1 d . . .
C46 C 0.20331(19) -0.06043(18) 0.89221(19) 0.0369(6) Uani 1 1 d . . .
C47 C 0.1655(2) 0.01583(19) 0.8409(2) 0.0433(7) Uani 1 1 d . . .
H27 H 0.1070 0.0502 0.8545 0.052 Uiso 1 1 calc R . .
C48 C 0.2011(2) 0.0463(2) 0.7754(2) 0.0486(7) Uani 1 1 d . . .
H28 H 0.1731 0.1059 0.7391 0.058 Uiso 1 1 calc R . .
C49 C 0.2754(2) 0.0000(2) 0.7540(2) 0.0462(7) Uani 1 1 d . . .
H29 H 0.3037 0.0246 0.7016 0.055 Uiso 1 1 calc R . .
C50 C 0.3107(2) -0.07434(19) 0.7990(2) 0.0401(6) Uani 1 1 d . . .
C51 C 0.27830(19) -0.10687(18) 0.87165(19) 0.0361(6) Uani 1 1 d . . .
C52 C 0.3187(2) -0.17981(18) 0.92326(19) 0.0380(6) Uani 1 1 d . . .
H30 H 0.3754 -0.2149 0.9074 0.046 Uiso 1 1 calc R . .
C53 C 0.2870(2) -0.20822(19) 0.9949(2) 0.0397(6) Uani 1 1 d . . .
C54 C 0.3293(2) -0.2803(2) 1.0515(2) 0.0486(7) Uani 1 1 d . A .
C55 C 0.3015(3) -0.3051(2) 1.1245(2) 0.0550(8) Uani 1 1 d . . .
H31 H 0.3369 -0.3588 1.1675 0.066 Uiso 1 1 calc R . .
C56 C 0.2259(3) -0.2602(2) 1.1437(2) 0.0543(8) Uani 1 1 d . . .
H32 H 0.2035 -0.2801 1.2016 0.065 Uiso 1 1 calc R . .
C57 C 0.1809(2) -0.1924(2) 1.0905(2) 0.0464(7) Uani 1 1 d . . .
H33 H 0.1217 -0.1605 1.1053 0.056 Uiso 1 1 calc R . .
C58 C 0.2106(2) -0.16262(18) 1.01526(19) 0.0386(6) Uani 1 1 d . . .
O3 O 0.37819(15) -0.12572(14) 0.77901(15) 0.0481(5) Uani 1 1 d . . .
O4 O 0.39867(18) -0.32198(16) 1.02383(17) 0.0607(6) Uani 1 1 d . . .
C59 C 0.4383(2) -0.0836(2) 0.7356(2) 0.0473(7) Uani 1 1 d . . .
C60 C 0.4146(2) -0.0999(2) 0.6391(2) 0.0538(8) Uani 1 1 d . . .
C61 C 0.4869(3) -0.0724(3) 0.6035(3) 0.0668(10) Uani 1 1 d . . .
H34 H 0.4732 -0.0882 0.5283 0.080 Uiso 1 1 calc R . .
C62 C 0.5753(3) -0.0256(3) 0.6611(3) 0.0705(10) Uani 1 1 d . . .
C63 C 0.5902(3) -0.0007(3) 0.7553(3) 0.0727(11) Uani 1 1 d . . .
H35 H 0.6552 0.0437 0.7986 0.087 Uiso 1 1 calc R . .
C64 C 0.5238(2) -0.0315(3) 0.7952(2) 0.0577(8) Uani 1 1 d . . .
C65 C 0.3135(3) -0.1420(3) 0.5735(3) 0.0641(9) Uani 1 1 d . . .
H36 H 0.2846 -0.1871 0.6110 0.096 Uiso 1 1 calc R . .
H37 H 0.3203 -0.1784 0.5137 0.096 Uiso 1 1 calc R . .
H38 H 0.2646 -0.0902 0.5496 0.096 Uiso 1 1 calc R . .
C66 C 0.6570(4) -0.0014(4) 0.6237(4) 0.1072(17) Uani 1 1 d . . .
H39 H 0.6682 0.0703 0.6257 0.161 Uiso 1 1 calc R . .
H40 H 0.6359 -0.0300 0.5523 0.161 Uiso 1 1 calc R . .
H41 H 0.7241 -0.0275 0.6671 0.161 Uiso 1 1 calc R . .
C67 C 0.5439(3) -0.0128(3) 0.9006(3) 0.0743(11) Uani 1 1 d . . .
H42 H 0.6114 0.0289 0.9336 0.111 Uiso 1 1 calc R . .
H43 H 0.5499 -0.0751 0.9331 0.111 Uiso 1 1 calc R . .
H44 H 0.4844 0.0208 0.9092 0.111 Uiso 1 1 calc R . .
C68 C 0.4552(4) -0.3841(3) 1.0813(4) 0.0403(17) Uani 0.666(15) 1 d PGU A 1
C69 C 0.5541(4) -0.3625(3) 1.1413(5) 0.0549(17) Uani 0.666(15) 1 d PGU A 1
C70 C 0.6129(3) -0.4308(5) 1.1850(4) 0.0588(18) Uani 0.666(15) 1 d PGU A 1
H45 H 0.6899 -0.4140 1.2317 0.071 Uiso 0.666(15) 1 calc PR A 1
C71 C 0.5727(5) -0.5206(4) 1.1686(4) 0.0564(18) Uani 0.666(15) 1 d PGU A 1
C72 C 0.4737(5) -0.5422(3) 1.1087(4) 0.0552(17) Uani 0.666(15) 1 d PGU A 1
H46 H 0.4424 -0.6122 1.0960 0.066 Uiso 0.666(15) 1 calc PR A 1
C73 C 0.4150(3) -0.4739(4) 1.0650(3) 0.0427(15) Uani 0.666(15) 1 d PGU A 1
C74 C 0.5960(8) -0.2641(7) 1.1546(8) 0.074(2) Uani 0.666(15) 1 d PU A 1
H47 H 0.6656 -0.2558 1.2127 0.111 Uiso 0.666(15) 1 calc PR A 1
H48 H 0.5456 -0.2215 1.1689 0.111 Uiso 0.666(15) 1 calc PR A 1
H49 H 0.6062 -0.2464 1.0913 0.111 Uiso 0.666(15) 1 calc PR A 1
C75 C 0.6374(7) -0.5948(7) 1.2137(6) 0.078(3) Uani 0.666(15) 1 d PU A 1
H50 H 0.6845 -0.6092 1.1756 0.117 Uiso 0.666(15) 1 calc PR A 1
H51 H 0.5917 -0.6541 1.2113 0.117 Uiso 0.666(15) 1 calc PR A 1
H52 H 0.6816 -0.5731 1.2859 0.117 Uiso 0.666(15) 1 calc PR A 1
C76 C 0.3061(9) -0.5030(10) 0.9999(10) 0.065(2) Uani 0.666(15) 1 d PU A 1
H53 H 0.3021 -0.5686 0.9657 0.098 Uiso 0.666(15) 1 calc PR A 1
H54 H 0.2805 -0.4560 0.9474 0.098 Uiso 0.666(15) 1 calc PR A 1
H55 H 0.2608 -0.5044 1.0416 0.098 Uiso 0.666(15) 1 calc PR A 1
C68B C 0.4536(12) -0.3859(13) 1.0724(13) 0.084(5) Uani 0.334(15) 1 d PGU A 2
C69B C 0.5427(13) -0.3399(9) 1.1338(13) 0.070(4) Uani 0.334(15) 1 d PGU A 2
C70B C 0.6158(9) -0.3875(13) 1.1967(11) 0.078(4) Uani 0.334(15) 1 d PGU A 2
H56 H 0.6852 -0.3517 1.2446 0.094 Uiso 0.334(15) 1 calc PR A 2
C71B C 0.5999(10) -0.4809(13) 1.1982(12) 0.082(4) Uani 0.334(15) 1 d PGU A 2
C72B C 0.5108(13) -0.5269(9) 1.1367(13) 0.079(4) Uani 0.334(15) 1 d PGU A 2
H57 H 0.4984 -0.5997 1.1379 0.094 Uiso 0.334(15) 1 calc PR A 2
C73B C 0.4377(11) -0.4793(13) 1.0738(12) 0.093(5) Uani 0.334(15) 1 d PGU A 2
C74B C 0.5638(16) -0.2338(16) 1.1390(18) 0.087(5) Uani 0.334(15) 1 d PU A 2
H58 H 0.5748 -0.2159 1.0762 0.131 Uiso 0.334(15) 1 calc PR A 2
H59 H 0.6286 -0.2123 1.1997 0.131 Uiso 0.334(15) 1 calc PR A 2
H60 H 0.5021 -0.2017 1.1446 0.131 Uiso 0.334(15) 1 calc PR A 2
C75B C 0.6796(13) -0.5356(19) 1.2593(16) 0.101(6) Uani 0.334(15) 1 d PU A 2
H61 H 0.6489 -0.6025 1.2590 0.151 Uiso 0.334(15) 1 calc PR A 2
H62 H 0.7090 -0.5049 1.3304 0.151 Uiso 0.334(15) 1 calc PR A 2
H63 H 0.7374 -0.5383 1.2319 0.151 Uiso 0.334(15) 1 calc PR A 2
C76B C 0.334(2) -0.513(3) 1.007(3) 0.103(9) Uani 0.334(15) 1 d PU A 2
H64 H 0.3188 -0.5819 1.0169 0.155 Uiso 0.334(15) 1 calc PR A 2
H65 H 0.3275 -0.5075 0.9351 0.155 Uiso 0.334(15) 1 calc PR A 2
H66 H 0.2812 -0.4732 1.0215 0.155 Uiso 0.334(15) 1 calc PR A 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'
O O 0.0106 0.0060 '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
C6 C1 C2 120.8(3) 2_556 .
C6 C1 H1 119.6 2_556 .
C2 C1 H1 119.6 . .
C1 C2 C3 119.1(2) . 2_556
C1 C2 B1 120.5(2) . .
C3 C2 B1 120.4(2) 2_556 .
C2 B1 C3 119.3(2) . .
C2 B1 C7 119.5(2) . .
C3 B1 C7 121.0(2) . .
C4 C3 C2 118.5(2) . 2_556
C4 C3 B1 121.4(2) . .
C2 C3 B1 120.1(2) 2_556 .
C5 C4 C3 121.5(3) . .
C5 C4 H2 119.3 . .
C3 C4 H2 119.3 . .
C6 C5 C4 120.0(3) . .
C6 C5 H3 120.0 . .
C4 C5 H3 120.0 . .
C5 C6 C1 120.0(3) . 2_556
C5 C6 H4 120.0 . .
C1 C6 H4 120.0 2_556 .
C8 C7 C20 119.3(2) . .
C8 C7 B1 120.6(2) . .
C20 C7 B1 120.1(2) . .
C7 C8 C9 121.2(2) . .
C7 C8 C13 119.9(2) . .
C9 C8 C13 118.9(2) . .
C10 C9 C8 120.7(2) . .
C10 C9 H5 119.6 . .
C8 C9 H5 119.6 . .
C9 C10 C11 121.2(2) . .
C9 C10 H6 119.4 . .
C11 C10 H6 119.4 . .
C12 C11 C10 119.5(2) . .
C12 C11 H7 120.2 . .
C10 C11 H7 120.2 . .
C11 C12 O1 123.9(2) . .
C11 C12 C13 122.0(2) . .
O1 C12 C13 114.1(2) . .
C14 C13 C12 122.5(2) . .
C14 C13 C8 119.9(2) . .
C12 C13 C8 117.6(2) . .
C15 C14 C13 120.8(2) . .
C15 C14 H8 119.6 . .
C13 C14 H8 119.6 . .
C14 C15 C16 122.3(2) . .
C14 C15 C20 119.6(2) . .
C16 C15 C20 118.1(2) . .
C17 C16 O2 122.4(2) . .
C17 C16 C15 122.0(2) . .
O2 C16 C15 115.6(2) . .
C16 C17 C18 119.3(3) . .
C16 C17 H9 120.3 . .
C18 C17 H9 120.3 . .
C19 C18 C17 120.9(3) . .
C19 C18 H10 119.5 . .
C17 C18 H10 119.5 . .
C18 C19 C20 121.3(2) . .
C18 C19 H11 119.3 . .
C20 C19 H11 119.3 . .
C7 C20 C19 121.2(2) . .
C7 C20 C15 120.4(2) . .
C19 C20 C15 118.3(2) . .
C21 O1 C12 118.73(18) . .
O1 C21 C22 121.89(14) . .
O1 C21 C26 118.04(14) . .
C22 C21 C26 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C27 119.69(15) . .
C21 C22 C27 120.24(15) . .
C22 C23 C24 120.0 . .
C22 C23 H67 120.0 . .
C24 C23 H67 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C28 119.8(2) . .
C23 C24 C28 120.2(2) . .
C24 C25 C26 120.0 . .
C24 C25 H68 120.0 . .
C26 C25 H68 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 C29 120.79(18) . .
C21 C26 C29 119.21(18) . .
C22 C27 H69 109.5 . .
C22 C27 H70 109.5 . .
H69 C27 H70 109.5 . .
C22 C27 H71 109.5 . .
H69 C27 H71 109.5 . .
H70 C27 H71 109.5 . .
C24 C28 H72 109.5 . .
C24 C28 H73 109.5 . .
H72 C28 H73 109.5 . .
C24 C28 H74 109.5 . .
H72 C28 H74 109.5 . .
H73 C28 H74 109.5 . .
C26 C29 H75 109.5 . .
C26 C29 H76 109.5 . .
H75 C29 H76 109.5 . .
C26 C29 H77 109.5 . .
H75 C29 H77 109.5 . .
H76 C29 H77 109.5 . .
C16 O2 C30 116.5(2) . .
C31 C30 C35 122.9(3) . .
C31 C30 O2 119.0(3) . .
C35 C30 O2 118.0(2) . .
C30 C31 C32 117.1(3) . .
C30 C31 C36 120.8(3) . .
C32 C31 C36 122.1(3) . .
C33 C32 C31 122.4(3) . .
C33 C32 H12 118.8 . .
C31 C32 H12 118.8 . .
C32 C33 C34 118.1(3) . .
C32 C33 C37 121.0(3) . .
C34 C33 C37 121.0(3) . .
C33 C34 C35 121.8(3) . .
C33 C34 H13 119.1 . .
C35 C34 H13 119.1 . .
C30 C35 C34 117.7(3) . .
C30 C35 C38 121.3(3) . .
C34 C35 C38 121.0(3) . .
C31 C36 H14 109.5 . .
C31 C36 H15 109.5 . .
H14 C36 H15 109.5 . .
C31 C36 H16 109.5 . .
H14 C36 H16 109.5 . .
H15 C36 H16 109.5 . .
C33 C37 H17 109.5 . .
C33 C37 H18 109.5 . .
H17 C37 H18 109.5 . .
C33 C37 H19 109.5 . .
H17 C37 H19 109.5 . .
H18 C37 H19 109.5 . .
C35 C38 H20 109.5 . .
C35 C38 H21 109.5 . .
H20 C38 H21 109.5 . .
C35 C38 H22 109.5 . .
H20 C38 H22 109.5 . .
H21 C38 H22 109.5 . .
C44 C39 C40 119.0(3) 2_557 .
C44 C39 H23 120.5 2_557 .
C40 C39 H23 120.5 . .
C39 C40 C41 121.7(3) . .
C39 C40 H24 119.1 . .
C41 C40 H24 119.1 . .
C40 C41 C42 119.0(2) . 2_557
C40 C41 B2 121.2(2) . .
C42 C41 B2 119.9(2) 2_557 .
C41 B2 C45 119.3(2) . .
C41 B2 C42 119.6(2) . .
C45 B2 C42 121.1(2) . .
C43 C42 C41 118.6(3) . 2_557
C43 C42 B2 120.9(3) . .
C41 C42 B2 120.5(2) 2_557 .
C42 C43 C44 121.3(3) . .
C42 C43 H25 119.3 . .
C44 C43 H25 119.3 . .
C39 C44 C43 120.3(3) 2_557 .
C39 C44 H26 119.8 2_557 .
C43 C44 H26 119.8 . .
C58 C45 C46 120.1(2) . .
C58 C45 B2 121.1(2) . .
C46 C45 B2 118.7(2) . .
C45 C46 C47 121.3(2) . .
C45 C46 C51 119.8(2) . .
C47 C46 C51 118.9(2) . .
C48 C47 C46 121.3(3) . .
C48 C47 H27 119.4 . .
C46 C47 H27 119.4 . .
C47 C48 C49 120.2(3) . .
C47 C48 H28 119.9 . .
C49 C48 H28 119.9 . .
C50 C49 C48 120.2(3) . .
C50 C49 H29 119.9 . .
C48 C49 H29 119.9 . .
C49 C50 O3 123.9(3) . .
C49 C50 C51 121.6(3) . .
O3 C50 C51 114.4(2) . .
C52 C51 C46 119.8(2) . .
C52 C51 C50 122.5(2) . .
C46 C51 C50 117.8(2) . .
C53 C52 C51 120.9(2) . .
C53 C52 H30 119.5 . .
C51 C52 H30 119.5 . .
C52 C53 C54 122.4(2) . .
C52 C53 C58 119.7(2) . .
C54 C53 C58 117.9(2) . .
C55 C54 O4 124.4(3) . .
C55 C54 C53 122.2(3) . .
O4 C54 C53 113.4(2) . .
C54 C55 C56 119.5(3) . .
C54 C55 H31 120.2 . .
C56 C55 H31 120.2 . .
C57 C56 C55 120.9(3) . .
C57 C56 H32 119.5 . .
C55 C56 H32 119.5 . .
C56 C57 C58 121.0(3) . .
C56 C57 H33 119.5 . .
C58 C57 H33 119.5 . .
C45 C58 C57 122.0(2) . .
C45 C58 C53 119.6(2) . .
C57 C58 C53 118.4(2) . .
C50 O3 C59 117.2(2) . .
C68B O4 C54 123.1(10) . .
C68B O4 C68 5.1(11) . .
C54 O4 C68 118.7(3) . .
C60 C59 C64 123.1(3) . .
C60 C59 O3 119.5(3) . .
C64 C59 O3 117.3(3) . .
C59 C60 C61 116.8(3) . .
C59 C60 C65 121.9(3) . .
C61 C60 C65 121.2(3) . .
C62 C61 C60 121.7(3) . .
C62 C61 H34 119.2 . .
C60 C61 H34 119.2 . .
C61 C62 C63 119.1(3) . .
C61 C62 C66 121.6(4) . .
C63 C62 C66 119.3(4) . .
C64 C63 C62 121.0(4) . .
C64 C63 H35 119.5 . .
C62 C63 H35 119.5 . .
C63 C64 C59 117.5(3) . .
C63 C64 C67 121.8(3) . .
C59 C64 C67 120.6(3) . .
C60 C65 H36 109.5 . .
C60 C65 H37 109.5 . .
H36 C65 H37 109.5 . .
C60 C65 H38 109.5 . .
H36 C65 H38 109.5 . .
H37 C65 H38 109.5 . .
C62 C66 H39 109.5 . .
C62 C66 H40 109.5 . .
H39 C66 H40 109.5 . .
C62 C66 H41 109.5 . .
H39 C66 H41 109.5 . .
H40 C66 H41 109.5 . .
C64 C67 H42 109.5 . .
C64 C67 H43 109.5 . .
H42 C67 H43 109.5 . .
C64 C67 H44 109.5 . .
H42 C67 H44 109.5 . .
H43 C67 H44 109.5 . .
O4 C68 C69 122.2(4) . .
O4 C68 C73 116.9(4) . .
C69 C68 C73 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 C74 121.7(5) . .
C68 C69 C74 118.3(4) . .
C71 C70 C69 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 C75 119.8(5) . .
C72 C71 C75 120.1(5) . .
C73 C72 C71 120.0 . .
C72 C73 C68 120.0 . .
C72 C73 C76 117.0(6) . .
C68 C73 C76 123.0(6) . .
O4 C68B C69B 105.7(13) . .
O4 C68B C73B 134.3(13) . .
C69B C68B C73B 120.0 . .
C68B C69B C70B 120.0 . .
C68B C69B C74B 122.6(13) . .
C70B C69B C74B 117.3(13) . .
C71B C70B C69B 120.0 . .
C71B C70B H56 120.0 . .
C69B C70B H56 120.0 . .
C70B C71B C72B 120.0 . .
C70B C71B C75B 121.6(13) . .
C72B C71B C75B 118.2(13) . .
C73B C72B C71B 120.0 . .
C73B C72B H57 120.0 . .
C71B C72B H57 120.0 . .
C72B C73B C68B 120.0 . .
C72B C73B C76B 129(2) . .
C68B C73B C76B 111(2) . .
C69B C74B H58 109.5 . .
C69B C74B H59 109.5 . .
H58 C74B H59 109.5 . .
C69B C74B H60 109.5 . .
H58 C74B H60 109.5 . .
H59 C74B H60 109.5 . .
C71B C75B H61 109.5 . .
C71B C75B H62 109.5 . .
H61 C75B H62 109.5 . .
C71B C75B H63 109.5 . .
H61 C75B H63 109.5 . .
H62 C75B H63 109.5 . .
C73B C76B H64 109.5 . .
C73B C76B H65 109.5 . .
H64 C76B H65 109.5 . .
C73B C76B H66 109.5 . .
H64 C76B H66 109.5 . .
H65 C76B H66 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.398(4) 2_556
C1 C2 1.399(4) .
C1 H1 1.0830 .
C2 C3 1.422(3) 2_556
C2 B1 1.554(4) .
B1 C3 1.557(4) .
B1 C7 1.581(4) .
C3 C4 1.399(4) .
C3 C2 1.422(3) 2_556
C4 C5 1.390(4) .
C4 H2 1.0830 .
C5 C6 1.376(4) .
C5 H3 1.0830 .
C6 C1 1.398(4) 2_556
C6 H4 1.0830 .
C7 C8 1.405(3) .
C7 C20 1.407(4) .
C8 C9 1.433(4) .
C8 C13 1.438(3) .
C9 C10 1.354(4) .
C9 H5 1.0830 .
C10 C11 1.424(4) .
C10 H6 1.0830 .
C11 C12 1.359(4) .
C11 H7 1.0830 .
C12 O1 1.383(3) .
C12 C13 1.431(3) .
C13 C14 1.392(4) .
C14 C15 1.391(3) .
C14 H8 1.0830 .
C15 C16 1.428(4) .
C15 C20 1.433(3) .
C16 C17 1.363(4) .
C16 O2 1.379(3) .
C17 C18 1.420(4) .
C17 H9 1.0830 .
C18 C19 1.355(4) .
C18 H10 1.0830 .
C19 C20 1.428(4) .
C19 H11 1.0830 .
O1 C21 1.375(2) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 C27 1.527(3) .
C23 C24 1.3900 .
C23 H67 1.0830 .
C24 C25 1.3900 .
C24 C28 1.523(3) .
C25 C26 1.3900 .
C25 H68 1.0830 .
C26 C29 1.528(4) .
C27 H69 1.0590 .
C27 H70 1.0590 .
C27 H71 1.0590 .
C28 H72 1.0590 .
C28 H73 1.0590 .
C28 H74 1.0590 .
C29 H75 1.0590 .
C29 H76 1.0590 .
C29 H77 1.0590 .
O2 C30 1.412(3) .
C30 C31 1.379(4) .
C30 C35 1.384(4) .
C31 C32 1.394(4) .
C31 C36 1.496(4) .
C32 C33 1.382(4) .
C32 H12 1.0830 .
C33 C34 1.383(4) .
C33 C37 1.514(4) .
C34 C35 1.391(4) .
C34 H13 1.0830 .
C35 C38 1.517(4) .
C36 H14 1.0590 .
C36 H15 1.0590 .
C36 H16 1.0590 .
C37 H17 1.0590 .
C37 H18 1.0590 .
C37 H19 1.0590 .
C38 H20 1.0590 .
C38 H21 1.0590 .
C38 H22 1.0590 .
C39 C44 1.384(5) 2_557
C39 C40 1.385(4) .
C39 H23 1.0830 .
C40 C41 1.397(4) .
C40 H24 1.0830 .
C41 C42 1.416(4) 2_557
C41 B2 1.549(4) .
B2 C45 1.560(4) .
B2 C42 1.562(4) .
C42 C43 1.389(4) .
C42 C41 1.416(4) 2_557
C43 C44 1.392(4) .
C43 H25 1.0830 .
C44 C39 1.384(5) 2_557
C44 H26 1.0830 .
C45 C58 1.398(4) .
C45 C46 1.409(4) .
C46 C47 1.423(4) .
C46 C51 1.428(4) .
C47 C48 1.355(4) .
C47 H27 1.0830 .
C48 C49 1.424(4) .
C48 H28 1.0830 .
C49 C50 1.349(4) .
C49 H29 1.0830 .
C50 O3 1.373(3) .
C50 C51 1.433(4) .
C51 C52 1.392(4) .
C52 C53 1.392(4) .
C52 H30 1.0830 .
C53 C54 1.424(4) .
C53 C58 1.438(4) .
C54 C55 1.362(4) .
C54 O4 1.378(3) .
C55 C56 1.415(4) .
C55 H31 1.0830 .
C56 C57 1.360(4) .
C56 H32 1.0830 .
C57 C58 1.431(4) .
C57 H33 1.0830 .
O3 C59 1.402(4) .
O4 C68B 1.339(11) .
O4 C68 1.384(4) .
C59 C60 1.369(4) .
C59 C64 1.389(5) .
C60 C61 1.388(5) .
C60 C65 1.506(5) .
C61 C62 1.372(5) .
C61 H34 1.0830 .
C62 C63 1.379(5) .
C62 C66 1.515(5) .
C63 C64 1.373(5) .
C63 H35 1.0830 .
C64 C67 1.510(5) .
C65 H36 1.0590 .
C65 H37 1.0590 .
C65 H38 1.0590 .
C66 H39 1.0590 .
C66 H40 1.0590 .
C66 H41 1.0590 .
C67 H42 1.0590 .
C67 H43 1.0590 .
C67 H44 1.0590 .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C69 C74 1.516(10) .
C70 C71 1.3900 .
C70 H45 1.0830 .
C71 C72 1.3900 .
C71 C75 1.507(6) .
C72 C73 1.3900 .
C72 H46 1.0830 .
C73 C76 1.539(12) .
C74 H47 1.0590 .
C74 H48 1.0590 .
C74 H49 1.0590 .
C75 H50 1.0590 .
C75 H51 1.0590 .
C75 H52 1.0590 .
C76 H53 1.0590 .
C76 H54 1.0590 .
C76 H55 1.0590 .
C68B C69B 1.3900 .
C68B C73B 1.3900 .
C69B C70B 1.3900 .
C69B C74B 1.57(2) .
C70B C71B 1.3900 .
C70B H56 1.0830 .
C71B C72B 1.3900 .
C71B C75B 1.497(17) .
C72B C73B 1.3900 .
C72B H57 1.0830 .
C73B C76B 1.51(3) .
C74B H58 1.0590 .
C74B H59 1.0590 .
C74B H60 1.0590 .
C75B H61 1.0590 .
C75B H62 1.0590 .
C75B H63 1.0590 .
C76B H64 1.0590 .
C76B H65 1.0590 .
C76B H66 1.0590 .
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_4
C6 C1 C2 C3 -1.7(4) 2_556 2_556
C6 C1 C2 B1 178.1(3) 2_556 .
C1 C2 B1 C3 175.4(2) . .
C3 C2 B1 C3 -4.8(4) 2_556 .
C1 C2 B1 C7 -8.2(4) . .
C3 C2 B1 C7 171.6(2) 2_556 .
C2 B1 C3 C4 -177.3(2) . .
C7 B1 C3 C4 6.4(4) . .
C2 B1 C3 C2 4.8(4) . 2_556
C7 B1 C3 C2 -171.5(2) . 2_556
C2 C3 C4 C5 1.6(4) 2_556 .
B1 C3 C4 C5 -176.3(3) . .
C3 C4 C5 C6 0.3(5) . .
C4 C5 C6 C1 -1.3(5) . 2_556
C2 B1 C7 C8 101.1(3) . .
C3 B1 C7 C8 -82.6(3) . .
C2 B1 C7 C20 -76.8(3) . .
C3 B1 C7 C20 99.5(3) . .
C20 C7 C8 C9 175.3(2) . .
B1 C7 C8 C9 -2.6(4) . .
C20 C7 C8 C13 -3.3(3) . .
B1 C7 C8 C13 178.8(2) . .
C7 C8 C9 C10 -178.2(2) . .
C13 C8 C9 C10 0.3(4) . .
C8 C9 C10 C11 -0.4(4) . .
C9 C10 C11 C12 -1.8(4) . .
C10 C11 C12 O1 -176.8(2) . .
C10 C11 C12 C13 4.0(4) . .
C11 C12 C13 C14 174.2(2) . .
O1 C12 C13 C14 -5.0(3) . .
C11 C12 C13 C8 -4.0(4) . .
O1 C12 C13 C8 176.8(2) . .
C7 C8 C13 C14 2.1(3) . .
C9 C8 C13 C14 -176.5(2) . .
C7 C8 C13 C12 -179.7(2) . .
C9 C8 C13 C12 1.7(3) . .
C12 C13 C14 C15 -177.3(2) . .
C8 C13 C14 C15 0.8(4) . .
C13 C14 C15 C16 175.3(2) . .
C13 C14 C15 C20 -2.4(4) . .
C14 C15 C16 C17 -178.0(3) . .
C20 C15 C16 C17 -0.2(4) . .
C14 C15 C16 O2 1.2(4) . .
C20 C15 C16 O2 178.9(2) . .
O2 C16 C17 C18 -179.6(3) . .
C15 C16 C17 C18 -0.5(5) . .
C16 C17 C18 C19 0.0(5) . .
C17 C18 C19 C20 1.3(5) . .
C8 C7 C20 C19 -176.3(2) . .
B1 C7 C20 C19 1.6(4) . .
C8 C7 C20 C15 1.6(4) . .
B1 C7 C20 C15 179.6(2) . .
C18 C19 C20 C7 176.0(3) . .
C18 C19 C20 C15 -2.0(4) . .
C14 C15 C20 C7 1.2(4) . .
C16 C15 C20 C7 -176.6(2) . .
C14 C15 C20 C19 179.2(2) . .
C16 C15 C20 C19 1.5(4) . .
C11 C12 O1 C21 -0.2(4) . .
C13 C12 O1 C21 178.99(19) . .
C12 O1 C21 C22 75.9(2) . .
C12 O1 C21 C26 -107.1(2) . .
O1 C21 C22 C23 176.91(18) . .
C26 C21 C22 C23 0.0 . .
O1 C21 C22 C27 0.0(2) . .
C26 C21 C22 C27 -176.9(2) . .
C21 C22 C23 C24 0.0 . .
C27 C22 C23 C24 176.9(2) . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C28 -178.7(2) . .
C23 C24 C25 C26 0.0 . .
C28 C24 C25 C26 178.7(2) . .
C24 C25 C26 C21 0.0 . .
C24 C25 C26 C29 179.7(2) . .
O1 C21 C26 C25 -177.03(17) . .
C22 C21 C26 C25 0.0 . .
O1 C21 C26 C29 3.2(2) . .
C22 C21 C26 C29 -179.8(2) . .
C17 C16 O2 C30 26.6(4) . .
C15 C16 O2 C30 -152.6(2) . .
C16 O2 C30 C31 -103.0(3) . .
C16 O2 C30 C35 80.3(3) . .
C35 C30 C31 C32 -0.9(4) . .
O2 C30 C31 C32 -177.5(2) . .
C35 C30 C31 C36 178.9(3) . .
O2 C30 C31 C36 2.4(4) . .
C30 C31 C32 C33 0.5(4) . .
C36 C31 C32 C33 -179.4(3) . .
C31 C32 C33 C34 0.1(4) . .
C31 C32 C33 C37 -179.4(3) . .
C32 C33 C34 C35 -0.2(5) . .
C37 C33 C34 C35 179.3(3) . .
C31 C30 C35 C34 0.8(4) . .
O2 C30 C35 C34 177.4(2) . .
C31 C30 C35 C38 -178.5(3) . .
O2 C30 C35 C38 -2.0(4) . .
C33 C34 C35 C30 -0.3(5) . .
C33 C34 C35 C38 179.1(3) . .
C44 C39 C40 C41 -1.6(5) 2_557 .
C39 C40 C41 C42 -0.9(4) . 2_557
C39 C40 C41 B2 178.8(3) . .
C40 C41 B2 C45 -5.5(4) . .
C42 C41 B2 C45 174.1(2) 2_557 .
C40 C41 B2 C42 176.9(3) . .
C42 C41 B2 C42 -3.5(4) 2_557 .
C41 B2 C42 C43 -176.6(3) . .
C45 B2 C42 C43 5.8(4) . .
C41 B2 C42 C41 3.5(4) . 2_557
C45 B2 C42 C41 -174.0(2) . 2_557
C41 C42 C43 C44 2.8(5) 2_557 .
B2 C42 C43 C44 -177.1(3) . .
C42 C43 C44 C39 -0.3(6) . 2_557
C41 B2 C45 C58 -84.5(3) . .
C42 B2 C45 C58 93.0(3) . .
C41 B2 C45 C46 94.6(3) . .
C42 B2 C45 C46 -87.9(3) . .
C58 C45 C46 C47 -176.9(3) . .
B2 C45 C46 C47 3.9(4) . .
C58 C45 C46 C51 2.6(4) . .
B2 C45 C46 C51 -176.5(2) . .
C45 C46 C47 C48 177.8(3) . .
C51 C46 C47 C48 -1.8(4) . .
C46 C47 C48 C49 2.2(5) . .
C47 C48 C49 C50 0.0(5) . .
C48 C49 C50 O3 176.3(3) . .
C48 C49 C50 C51 -2.6(4) . .
C45 C46 C51 C52 -1.7(4) . .
C47 C46 C51 C52 177.9(2) . .
C45 C46 C51 C50 179.7(2) . .
C47 C46 C51 C50 -0.7(4) . .
C49 C50 C51 C52 -175.7(3) . .
O3 C50 C51 C52 5.3(4) . .
C49 C50 C51 C46 2.9(4) . .
O3 C50 C51 C46 -176.1(2) . .
C46 C51 C52 C53 -0.1(4) . .
C50 C51 C52 C53 178.5(3) . .
C51 C52 C53 C54 -177.6(3) . .
C51 C52 C53 C58 0.9(4) . .
C52 C53 C54 C55 176.9(3) . .
C58 C53 C54 C55 -1.6(5) . .
C52 C53 C54 O4 -4.1(4) . .
C58 C53 C54 O4 177.4(3) . .
O4 C54 C55 C56 -177.0(3) . .
C53 C54 C55 C56 2.0(5) . .
C54 C55 C56 C57 -0.2(5) . .
C55 C56 C57 C58 -1.8(5) . .
C46 C45 C58 C57 177.1(3) . .
B2 C45 C58 C57 -3.8(4) . .
C46 C45 C58 C53 -1.8(4) . .
B2 C45 C58 C53 177.3(2) . .
C56 C57 C58 C45 -176.9(3) . .
C56 C57 C58 C53 2.1(5) . .
C52 C53 C58 C45 0.1(4) . .
C54 C53 C58 C45 178.6(3) . .
C52 C53 C58 C57 -178.9(3) . .
C54 C53 C58 C57 -0.4(4) . .
C49 C50 O3 C59 22.5(4) . .
C51 C50 O3 C59 -158.5(2) . .
C55 C54 O4 C68B -7.0(12) . .
C53 C54 O4 C68B 174.0(11) . .
C55 C54 O4 C68 -10.0(5) . .
C53 C54 O4 C68 170.9(3) . .
C50 O3 C59 C60 -100.8(3) . .
C50 O3 C59 C64 83.4(3) . .
C64 C59 C60 C61 8.6(5) . .
O3 C59 C60 C61 -166.9(3) . .
C64 C59 C60 C65 -168.8(3) . .
O3 C59 C60 C65 15.7(5) . .
C59 C60 C61 C62 -4.2(6) . .
C65 C60 C61 C62 173.2(4) . .
C60 C61 C62 C63 -3.9(6) . .
C60 C61 C62 C66 175.7(4) . .
C61 C62 C63 C64 8.1(7) . .
C66 C62 C63 C64 -171.5(4) . .
C62 C63 C64 C59 -4.0(6) . .
C62 C63 C64 C67 173.7(4) . .
C60 C59 C64 C63 -4.6(5) . .
O3 C59 C64 C63 171.0(3) . .
C60 C59 C64 C67 177.6(3) . .
O3 C59 C64 C67 -6.8(5) . .
C68B O4 C68 C69 107(13) . .
C54 O4 C68 C69 -103.3(4) . .
C68B O4 C68 C73 -62(13) . .
C54 O4 C68 C73 87.5(4) . .
O4 C68 C69 C70 -168.9(6) . .
C73 C68 C69 C70 0.0 . .
O4 C68 C69 C74 9.1(6) . .
C73 C68 C69 C74 178.0(7) . .
C68 C69 C70 C71 0.0 . .
C74 C69 C70 C71 -177.9(7) . .
C69 C70 C71 C72 0.0 . .
C69 C70 C71 C75 178.2(5) . .
C70 C71 C72 C73 0.0 . .
C75 C71 C72 C73 -178.2(5) . .
C71 C72 C73 C68 0.0 . .
C71 C72 C73 C76 -179.8(7) . .
O4 C68 C73 C72 169.4(5) . .
C69 C68 C73 C72 0.0 . .
O4 C68 C73 C76 -10.7(8) . .
C69 C68 C73 C76 179.8(8) . .
C54 O4 C68B C69B -94.2(10) . .
C68 O4 C68B C69B -62(12) . .
C54 O4 C68B C73B 83.7(16) . .
C68 O4 C68B C73B 115(13) . .
O4 C68B C69B C70B 178.3(16) . .
C73B C68B C69B C70B 0.0 . .
O4 C68B C69B C74B 1.0(15) . .
C73B C68B C69B C74B -177.3(17) . .
C68B C69B C70B C71B 0.0 . .
C74B C69B C70B C71B 177.5(16) . .
C69B C70B C71B C72B 0.0 . .
C69B C70B C71B C75B 175.2(15) . .
C70B C71B C72B C73B 0.0 . .
C75B C71B C72B C73B -175.4(15) . .
C71B C72B C73B C68B 0.0 . .
C71B C72B C73B C76B -175(2) . .
O4 C68B C73B C72B -178(2) . .
C69B C68B C73B C72B 0.0 . .
O4 C68B C73B C76B -2(2) . .
C69B C68B C73B C76B 176(2) . .
