#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:42:03 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/90/4089016.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_4089016
loop_
_publ_author_name
'Murosaki, Takahiro'
'Kaneda, Shohei'
'Maruhashi, Ryota'
'Sadamori, Kazuya'
'Shoji, Yoshiaki'
'Tamao, Kohei'
'Hashizume, Daisuke'
'Hayakawa, Naoki'
'Matsuo, Tsukasa'
_publ_section_title
;
 Synthesis and Structural Characteristics of Discrete Organoboron and
 Organoaluminum Hydrides Incorporating Bulky Eind Groups
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3397
_journal_paper_doi               10.1021/acs.organomet.6b00633
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C56 H94 B2 '
_chemical_formula_sum            'C56 H94 B2'
_chemical_formula_weight         788.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.261(2)
_cell_angle_beta                 94.6326(19)
_cell_angle_gamma                101.4262(19)
_cell_formula_units_Z            4
_cell_length_a                   12.4926(8)
_cell_length_b                   18.6202(12)
_cell_length_c                   23.2945(14)
_cell_measurement_reflns_used    41129
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     5099.5(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrystalStructure 3.8'
_computing_molecular_graphics    'CrystalStructure 3.8'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  SATURN
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63039
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         23311
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0965P)²+0.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                11709
_reflns_number_total             23311
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om6b00633_si_002.cif
_cod_data_source_block           4_II_Eind2B2H4at273K
_cod_original_cell_volume        5099.5(5)
_cod_original_formula_sum        'C56 H94 B2 '
_cod_database_code               4089016
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C(1) C 0.57668(18) 0.28542(12) 0.44488(10) 0.0283(5) Uani 1.00 1 d .
C(2) C 0.47939(17) 0.30077(13) 0.46691(9) 0.0274(5) Uani 1.00 1 d .
C(3) C 0.42669(18) 0.27859(14) 0.51978(10) 0.0335(5) Uani 1.00 1 d .
C(4) C 0.31012(19) 0.29386(15) 0.50996(11) 0.0394(6) Uani 1.00 1 d .
C(5) C 0.31302(19) 0.35006(14) 0.47100(11) 0.0359(5) Uani 1.00 1 d .
C(6) C 0.41369(18) 0.33928(13) 0.44034(10) 0.0293(5) Uani 1.00 1 d .
C(7) C 0.44004(19) 0.36045(14) 0.38945(10) 0.0359(5) Uani 1.00 1 d .
C(8) C 0.53123(19) 0.34276(13) 0.36479(10) 0.0330(5) Uani 1.00 1 d .
C(9) C 0.5685(2) 0.35897(16) 0.30776(11) 0.0413(6) Uani 1.00 1 d .
C(11) C 0.69639(19) 0.29513(13) 0.35656(10) 0.0336(5) Uani 1.00 1 d .
C(12) C 0.59990(18) 0.30625(13) 0.39210(10) 0.0294(5) Uani 1.00 1 d .
C(13) C 0.4920(2) 0.32920(16) 0.58021(10) 0.0418(6) Uani 1.00 1 d .
C(14) C 0.4388(2) 0.3268(2) 0.63585(12) 0.0668(9) Uani 1.00 1 d .
C(15) C 0.4175(2) 0.19401(15) 0.51810(12) 0.0442(6) Uani 1.00 1 d .
C(16) C 0.3738(2) 0.13752(16) 0.45801(14) 0.0617(8) Uani 1.00 1 d .
C(17) C 0.3287(2) 0.43144(16) 0.51173(12) 0.0500(7) Uani 1.00 1 d .
C(18) C 0.3416(2) 0.49566(17) 0.48170(14) 0.0626(8) Uani 1.00 1 d .
C(19) C 0.2065(2) 0.33048(16) 0.42699(12) 0.0466(6) Uani 1.00 1 d .
C(20) C 0.1830(2) 0.25374(18) 0.38187(12) 0.0596(8) Uani 1.00 1 d .
C(21) C 0.6107(2) 0.44487(17) 0.31877(13) 0.0578(8) Uani 1.00 1 d .
C(22) C 0.6591(3) 0.4726(2) 0.26831(17) 0.0918(12) Uani 1.00 1 d .
C(23) C 0.4731(2) 0.3304(2) 0.25590(12) 0.0617(8) Uani 1.00 1 d .
C(24) C 0.4113(2) 0.2478(2) 0.24376(14) 0.0743(10) Uani 1.00 1 d .
C(25) C 0.8025(2) 0.35280(15) 0.39096(11) 0.0406(6) Uani 1.00 1 d .
C(26) C 0.9079(2) 0.34723(18) 0.36367(15) 0.0647(8) Uani 1.00 1 d .
C(27) C 0.7167(2) 0.21422(14) 0.34224(12) 0.0435(6) Uani 1.00 1 d .
C(28) C 0.6154(2) 0.14940(17) 0.31849(14) 0.0667(9) Uani 1.00 1 d .
C(29) C 0.83951(18) 0.25824(13) 0.57420(10) 0.0286(5) Uani 1.00 1 d .
C(30) C 0.86147(17) 0.18470(12) 0.56888(9) 0.0263(4) Uani 1.00 1 d .
C(31) C 0.82509(19) 0.11205(13) 0.51700(10) 0.0308(5) Uani 1.00 1 d .
C(32) C 0.8988(2) 0.06014(14) 0.53458(10) 0.0367(5) Uani 1.00 1 d .
C(33) C 0.94161(19) 0.08992(13) 0.60174(10) 0.0335(5) Uani 1.00 1 d .
C(34) C 0.92331(18) 0.16954(12) 0.61503(10) 0.0296(5) Uani 1.00 1 d .
C(35) C 0.96172(19) 0.22397(13) 0.66873(10) 0.0330(5) Uani 1.00 1 d .
C(36) C 0.94309(18) 0.29564(13) 0.67535(10) 0.0304(5) Uani 1.00 1 d .
C(37) C 0.97683(19) 0.36061(13) 0.73144(10) 0.0351(5) Uani 1.00 1 d .
C(38) C 0.9704(2) 0.42870(14) 0.70623(11) 0.0422(6) Uani 1.00 1 d .
C(39) C 0.88945(19) 0.40069(13) 0.64693(10) 0.0337(5) Uani 1.00 1 d .
C(40) C 0.88705(18) 0.31449(12) 0.62835(10) 0.0285(5) Uani 1.00 1 d .
C(41) C 0.70238(19) 0.07590(13) 0.51676(10) 0.0343(5) Uani 1.00 1 d .
C(42) C 0.6486(2) 0.01160(15) 0.46140(12) 0.0531(7) Uani 1.00 1 d .
C(43) C 0.8466(2) 0.12247(14) 0.45514(10) 0.0404(6) Uani 1.00 1 d .
C(44) C 0.9530(2) 0.17671(18) 0.45300(14) 0.0634(8) Uani 1.00 1 d .
C(45) C 0.8763(2) 0.04609(14) 0.64060(12) 0.0449(6) Uani 1.00 1 d .
C(46) C 0.8941(2) -0.03298(17) 0.63704(15) 0.0692(9) Uani 1.00 1 d .
C(47) C 1.0652(2) 0.09058(15) 0.61539(12) 0.0471(6) Uani 1.00 1 d .
C(48) C 1.1458(2) 0.14347(18) 0.59089(15) 0.0652(8) Uani 1.00 1 d .
C(49) C 0.8918(2) 0.35198(15) 0.77515(11) 0.0468(6) Uani 1.00 1 d .
C(50) C 0.8777(2) 0.28117(17) 0.79736(12) 0.0566(7) Uani 1.00 1 d .
C(51) C 1.0939(2) 0.36610(15) 0.76125(12) 0.0468(6) Uani 1.00 1 d .
C(52) C 1.1338(3) 0.4325(2) 0.81564(16) 0.0848(11) Uani 1.00 1 d .
C(53) C 0.7735(2) 0.41437(14) 0.65658(11) 0.0406(6) Uani 1.00 1 d .
C(54) C 0.7660(2) 0.49612(17) 0.68447(13) 0.0624(8) Uani 1.00 1 d .
C(55) C 0.9370(2) 0.44470(15) 0.60289(13) 0.0493(7) Uani 1.00 1 d .
C(56) C 1.0344(2) 0.42126(19) 0.57518(16) 0.0741(9) Uani 1.00 1 d .
C(57) C 0.65780(18) 0.22891(13) 0.89916(10) 0.0307(5) Uani 1.00 1 d .
C(58) C 0.61581(18) 0.17223(13) 0.84479(10) 0.0309(5) Uani 1.00 1 d .
C(59) C 0.61015(19) 0.08602(13) 0.82954(10) 0.0350(5) Uani 1.00 1 d .
C(60) C 0.5317(2) 0.05660(15) 0.76950(11) 0.0441(6) Uani 1.00 1 d .
C(61) C 0.5309(2) 0.12281(14) 0.74109(10) 0.0385(6) Uani 1.00 1 d .
C(62) C 0.56940(18) 0.19087(14) 0.79536(10) 0.0322(5) Uani 1.00 1 d .
C(63) C 0.55980(19) 0.26443(14) 0.79886(10) 0.0351(5) Uani 1.00 1 d .
C(64) C 0.59377(19) 0.31928(13) 0.85253(10) 0.0329(5) Uani 1.00 1 d .
C(65) C 0.5758(2) 0.39955(14) 0.86415(11) 0.0391(6) Uani 1.00 1 d .
C(66) C 0.6129(2) 0.43169(15) 0.93169(11) 0.0460(6) Uani 1.00 1 d .
C(67) C 0.6602(2) 0.37204(14) 0.95718(10) 0.0364(5) Uani 1.00 1 d .
C(68) C 0.64256(18) 0.30298(13) 0.90195(10) 0.0310(5) Uani 1.00 1 d .
C(69) C 0.5606(2) 0.04573(16) 0.87534(12) 0.0496(7) Uani 1.00 1 d .
C(70) C 0.4571(2) 0.0675(2) 0.89763(15) 0.0700(9) Uani 1.00 1 d .
C(71) C 0.7265(2) 0.07039(15) 0.82244(12) 0.0435(6) Uani 1.00 1 d .
C(72) C 0.7322(2) -0.01246(18) 0.79843(16) 0.0756(10) Uani 1.00 1 d .
C(73) C 0.4151(2) 0.11913(18) 0.71021(12) 0.0545(7) Uani 1.00 1 d .
C(74) C 0.3252(2) 0.1239(2) 0.74970(15) 0.0800(11) Uani 1.00 1 d .
C(75) C 0.6127(2) 0.12209(16) 0.69508(11) 0.0486(7) Uani 1.00 1 d .
C(76) C 0.6334(2) 0.18873(18) 0.66784(13) 0.0610(8) Uani 1.00 1 d .
C(77) C 0.4538(2) 0.39817(17) 0.84655(12) 0.0499(7) Uani 1.00 1 d .
C(78) C 0.3711(2) 0.3514(2) 0.87510(16) 0.0737(9) Uani 1.00 1 d .
C(79) C 0.6472(2) 0.44356(15) 0.82758(12) 0.0480(6) Uani 1.00 1 d .
C(80) C 0.6454(3) 0.52754(17) 0.83821(15) 0.0695(9) Uani 1.00 1 d .
C(81) C 0.5901(2) 0.34853(16) 1.00416(11) 0.0501(7) Uani 1.00 1 d .
C(82) C 0.5939(2) 0.40986(19) 1.06142(13) 0.0712(9) Uani 1.00 1 d .
C(83) C 0.7806(2) 0.40709(15) 0.98629(11) 0.0456(6) Uani 1.00 1 d .
C(84) C 0.8621(2) 0.42339(17) 0.94401(13) 0.0606(8) Uani 1.00 1 d .
C(85) C 0.93493(19) 0.20845(13) 1.02373(10) 0.0326(5) Uani 1.00 1 d .
C(86) C 1.03641(19) 0.19335(13) 1.00494(10) 0.0322(5) Uani 1.00 1 d .
C(87) C 1.0866(2) 0.20180(15) 0.94780(10) 0.0376(5) Uani 1.00 1 d .
C(88) C 1.2021(2) 0.18527(16) 0.95945(11) 0.0449(6) Uani 1.00 1 d .
C(89) C 1.20319(19) 0.14473(15) 1.00939(11) 0.0387(6) Uani 1.00 1 d .
C(90) C 1.10657(19) 0.16543(13) 1.03972(10) 0.0340(5) Uani 1.00 1 d .
C(91) C 1.0840(2) 0.15831(14) 1.09520(10) 0.0373(5) Uani 1.00 1 d .
C(92) C 0.9915(2) 0.17756(14) 1.11636(10) 0.0351(5) Uani 1.00 1 d .
C(93) C 0.9589(2) 0.17416(15) 1.17721(10) 0.0404(6) Uani 1.00 1 d .
C(94) C 0.8630(2) 0.21523(17) 1.18070(10) 0.0500(7) Uani 1.00 1 d .
C(95) C 0.8191(2) 0.21603(16) 1.11675(10) 0.0453(7) Uani 1.00 1 d .
C(96) C 0.91625(19) 0.20162(13) 1.08170(10) 0.0325(5) Uani 1.00 1 d .
C(97) C 1.0164(2) 0.14329(17) 0.89207(10) 0.0454(6) Uani 1.00 1 d .
C(98) C 1.0624(2) 0.1374(2) 0.83310(12) 0.0675(9) Uani 1.00 1 d .
C(99) C 1.1017(2) 0.28210(17) 0.93799(13) 0.0529(7) Uani 1.00 1 d .
C(100) C 1.1419(3) 0.34762(18) 0.99341(16) 0.0797(10) Uani 1.00 1 d .
C(101) C 1.1803(2) 0.05779(16) 0.98168(12) 0.0506(7) Uani 1.00 1 d .
C(102) C 1.1655(2) 0.00690(18) 1.02348(15) 0.0687(9) Uani 1.00 1 d .
C(103) C 1.3134(2) 0.17118(17) 1.05121(13) 0.0531(7) Uani 1.00 1 d .
C(104) C 1.3470(2) 0.25454(19) 1.08341(14) 0.0712(9) Uani 1.00 1 d .
C(105) C 0.9242(2) 0.09053(16) 1.17812(12) 0.0522(7) Uani 1.00 1 d .
C(106) C 0.8821(3) 0.0756(2) 1.23450(15) 0.0854(11) Uani 1.00 1 d .
C(107) C 1.0541(2) 0.21494(18) 1.22782(12) 0.0570(8) Uani 1.00 1 d .
C(108) C 1.1121(3) 0.29484(19) 1.22894(14) 0.0769(10) Uani 1.00 1 d .
C(109) C 0.7174(2) 0.14859(19) 1.09080(12) 0.0567(8) Uani 1.00 1 d .
C(110) C 0.6102(2) 0.1567(2) 1.11560(18) 0.1003(13) Uani 1.00 1 d .
C(111) C 0.7890(3) 0.2915(2) 1.11901(12) 0.0700(10) Uani 1.00 1 d .
C(112) C 0.8864(4) 0.3584(2) 1.13090(16) 0.0987(14) Uani 1.00 1 d .
C(117) C 0.6603(2) 0.31469(18) 0.29789(12) 0.0441(6) Uani 1.00 1 d .
B(1) B 0.6457(2) 0.23686(18) 0.47299(14) 0.0382(6) Uani 1.00 1 d .
B(2) B 0.7622(2) 0.28305(17) 0.52937(13) 0.0370(6) Uani 1.00 1 d .
B(3) B 0.7100(3) 0.20487(19) 0.95355(15) 0.0500(8) Uani 1.00 1 d .
B(4) B 0.8553(2) 0.2301(2) 0.97776(14) 0.0446(7) Uani 1.00 1 d .
H(1) H 0.7497(17) 0.2518(11) 0.4753(9) 0.027(5) Uiso 1.00 1 c .
H(2) H 0.6564(18) 0.2520(12) 0.5250(10) 0.036(6) Uiso 1.00 1 c .
H(3) H 0.7691(17) 0.3443(13) 0.5323(9) 0.035(6) Uiso 1.00 1 c .
H(4A) H 0.2575 0.2466 0.4902 0.047 Uiso 1.00 1 c R
H(4B) H 0.2875 0.3152 0.5482 0.047 Uiso 1.00 1 c R
H(5) H 0.623(2) 0.1708(15) 0.4595(10) 0.057(7) Uiso 1.00 1 c .
H(6) H 0.652(2) 0.1710(18) 0.9785(13) 0.089(10) Uiso 1.00 1 c .
H(7) H 0.3964 0.3865 0.3720 0.043 Uiso 1.00 1 c R
H(8) H 0.776(2) 0.1680(14) 0.9438(10) 0.046(6) Uiso 1.00 1 c .
H(9) H 0.7736(18) 0.2551(12) 0.9950(9) 0.037(6) Uiso 1.00 1 c .
H(10) H 0.7044 0.1410 1.0479 0.068 Uiso 1.00 1 c R
H(101) H 0.7360 0.1029 1.0976 0.068 Uiso 1.00 1 c R
H(10A) H 1.1485 0.3948 0.9828 0.096 Uiso 1.00 1 c R
H(10B) H 1.2125 0.3447 1.0110 0.096 Uiso 1.00 1 c R
H(10C) H 1.0903 0.3450 1.0216 0.096 Uiso 1.00 1 c R
H(10D) H 1.1142 0.0432 0.9527 0.061 Uiso 1.00 1 c R
H(10E) H 1.2407 0.0471 0.9598 0.061 Uiso 1.00 1 c R
H(10F) H 1.1518 -0.0453 1.0007 0.082 Uiso 1.00 1 c R
H(10G) H 1.1042 0.0150 1.0446 0.082 Uiso 1.00 1 c R
H(10H) H 1.2312 0.0188 1.0516 0.082 Uiso 1.00 1 c R
H(10I) H 1.3096 0.1426 1.0809 0.064 Uiso 1.00 1 c R
H(10J) H 1.3711 0.1582 1.0278 0.064 Uiso 1.00 1 c R
H(10K) H 1.4167 0.2648 1.1080 0.085 Uiso 1.00 1 c R
H(10L) H 1.2923 0.2682 1.1080 0.085 Uiso 1.00 1 c R
H(10M) H 1.3535 0.2838 1.0547 0.085 Uiso 1.00 1 c R
H(10N) H 0.8670 0.0645 1.1446 0.063 Uiso 1.00 1 c R
H(10O) H 0.9870 0.0676 1.1716 0.063 Uiso 1.00 1 c R
H(10P) H 0.8631 0.0218 1.2300 0.102 Uiso 1.00 1 c R
H(10Q) H 0.8182 0.0962 1.2410 0.102 Uiso 1.00 1 c R
H(10R) H 0.9386 0.0994 1.2681 0.102 Uiso 1.00 1 c R
H(10S) H 1.0256 0.2169 1.2656 0.068 Uiso 1.00 1 c R
H(10T) H 1.1086 0.1841 1.2256 0.068 Uiso 1.00 1 c R
H(10U) H 1.1695 0.3145 1.2624 0.092 Uiso 1.00 1 c R
H(10V) H 1.0600 0.3268 1.2325 0.092 Uiso 1.00 1 c R
H(10W) H 1.1436 0.2940 1.1926 0.092 Uiso 1.00 1 c R
H(11A) H 0.5536 0.1121 1.0966 0.120 Uiso 1.00 1 c R
H(11B) H 0.5889 0.2006 1.1080 0.120 Uiso 1.00 1 c R
H(11C) H 0.6206 0.1625 1.1579 0.120 Uiso 1.00 1 c R
H(11D) H 0.7462 0.2873 1.0812 0.084 Uiso 1.00 1 c R
H(11E) H 0.7424 0.3016 1.1500 0.084 Uiso 1.00 1 c R
H(11F) H 0.8606 0.4039 1.1320 0.118 Uiso 1.00 1 c R
H(11G) H 0.9319 0.3499 1.0997 0.118 Uiso 1.00 1 c R
H(11H) H 0.9287 0.3639 1.1686 0.118 Uiso 1.00 1 c R
H(12) H 0.887(2) 0.2606(16) 0.9493(12) 0.069(9) Uiso 1.00 1 c .
H(13A) H 0.5621 0.3150 0.5850 0.050 Uiso 1.00 1 c R
H(13B) H 0.5077 0.3815 0.5778 0.050 Uiso 1.00 1 c R
H(14A) H 0.4867 0.3609 0.6701 0.080 Uiso 1.00 1 c R
H(14B) H 0.4259 0.2760 0.6403 0.080 Uiso 1.00 1 c R
H(14C) H 0.3699 0.3419 0.6325 0.080 Uiso 1.00 1 c R
H(15A) H 0.4900 0.1876 0.5310 0.053 Uiso 1.00 1 c R
H(15B) H 0.3698 0.1817 0.5468 0.053 Uiso 1.00 1 c R
H(16A) H 0.3715 0.0869 0.4614 0.074 Uiso 1.00 1 c R
H(16B) H 0.4213 0.1480 0.4293 0.074 Uiso 1.00 1 c R
H(16C) H 0.3009 0.1418 0.4452 0.074 Uiso 1.00 1 c R
H(17A) H 0.2658 0.4330 0.5335 0.060 Uiso 1.00 1 c R
H(17B) H 0.3935 0.4413 0.5409 0.060 Uiso 1.00 1 c R
H(18A) H 0.3510 0.5433 0.5114 0.075 Uiso 1.00 1 c R
H(18B) H 0.2770 0.4881 0.4537 0.075 Uiso 1.00 1 c R
H(18C) H 0.4050 0.4962 0.4610 0.075 Uiso 1.00 1 c R
H(19A) H 0.1451 0.3327 0.4498 0.056 Uiso 1.00 1 c R
H(19B) H 0.2102 0.3692 0.4055 0.056 Uiso 1.00 1 c R
H(20A) H 0.1155 0.2469 0.3563 0.072 Uiso 1.00 1 c R
H(20B) H 0.1762 0.2145 0.4024 0.072 Uiso 1.00 1 c R
H(20C) H 0.2423 0.2510 0.3583 0.072 Uiso 1.00 1 c R
H(21A) H 0.5501 0.4690 0.3286 0.069 Uiso 1.00 1 c R
H(21B) H 0.6666 0.4626 0.3536 0.069 Uiso 1.00 1 c R
H(22A) H 0.6825 0.5270 0.2805 0.110 Uiso 1.00 1 c R
H(22B) H 0.6043 0.4573 0.2337 0.110 Uiso 1.00 1 c R
H(22C) H 0.7212 0.4509 0.2588 0.110 Uiso 1.00 1 c R
H(23A) H 0.4205 0.3624 0.2640 0.074 Uiso 1.00 1 c R
H(23B) H 0.5022 0.3372 0.2198 0.074 Uiso 1.00 1 c R
H(24A) H 0.3537 0.2360 0.2107 0.089 Uiso 1.00 1 c R
H(24B) H 0.3796 0.2404 0.2786 0.089 Uiso 1.00 1 c R
H(24C) H 0.4615 0.2151 0.2343 0.089 Uiso 1.00 1 c R
H(25A) H 0.7909 0.4037 0.3947 0.049 Uiso 1.00 1 c R
H(25B) H 0.8131 0.3466 0.4310 0.049 Uiso 1.00 1 c R
H(26A) H 0.9681 0.3856 0.3883 0.078 Uiso 1.00 1 c R
H(26B) H 0.8997 0.3547 0.3244 0.078 Uiso 1.00 1 c R
H(26C) H 0.9224 0.2979 0.3611 0.078 Uiso 1.00 1 c R
H(27A) H 0.7677 0.2103 0.3130 0.052 Uiso 1.00 1 c R
H(27B) H 0.7525 0.2072 0.3783 0.052 Uiso 1.00 1 c R
H(28A) H 0.6372 0.1017 0.3112 0.080 Uiso 1.00 1 c R
H(28B) H 0.5803 0.1543 0.2818 0.080 Uiso 1.00 1 c R
H(28C) H 0.5647 0.1514 0.3474 0.080 Uiso 1.00 1 c R
H(29) H 0.630(2) 0.2623(16) 0.2657(12) 0.063(8) Uiso 1.00 1 c .
H(30) H 0.725(2) 0.3424(14) 0.2838(10) 0.048(7) Uiso 1.00 1 c .
H(32A) H 0.8561 0.0082 0.5257 0.044 Uiso 1.00 1 c R
H(32B) H 0.9603 0.0606 0.5117 0.044 Uiso 1.00 1 c R
H(35) H 0.9997 0.2122 0.6999 0.040 Uiso 1.00 1 c R
H(38A) H 1.0429 0.4517 0.6989 0.051 Uiso 1.00 1 c R
H(38B) H 0.9447 0.4667 0.7349 0.051 Uiso 1.00 1 c R
H(41A) H 0.6961 0.0565 0.5516 0.041 Uiso 1.00 1 c R
H(41B) H 0.6613 0.1155 0.5207 0.041 Uiso 1.00 1 c R
H(42A) H 0.5729 -0.0070 0.4652 0.064 Uiso 1.00 1 c R
H(42B) H 0.6868 -0.0289 0.4576 0.064 Uiso 1.00 1 c R
H(42C) H 0.6523 0.0303 0.4265 0.064 Uiso 1.00 1 c R
H(43A) H 0.8459 0.0730 0.4289 0.048 Uiso 1.00 1 c R
H(43B) H 0.7857 0.1402 0.4391 0.048 Uiso 1.00 1 c R
H(44A) H 0.9578 0.1792 0.4126 0.076 Uiso 1.00 1 c R
H(44B) H 1.0145 0.1589 0.4672 0.076 Uiso 1.00 1 c R
H(44C) H 0.9543 0.2264 0.4779 0.076 Uiso 1.00 1 c R
H(45A) H 0.8953 0.0761 0.6819 0.054 Uiso 1.00 1 c R
H(45B) H 0.7984 0.0419 0.6293 0.054 Uiso 1.00 1 c R
H(46A) H 0.8495 -0.0552 0.6627 0.083 Uiso 1.00 1 c R
H(46B) H 0.9704 -0.0298 0.6496 0.083 Uiso 1.00 1 c R
H(46C) H 0.8737 -0.0640 0.5966 0.083 Uiso 1.00 1 c R
H(47A) H 1.0846 0.1041 0.6584 0.056 Uiso 1.00 1 c R
H(47B) H 1.0747 0.0393 0.5998 0.056 Uiso 1.00 1 c R
H(48A) H 1.2195 0.1393 0.6021 0.078 Uiso 1.00 1 c R
H(48B) H 1.1395 0.1949 0.6069 0.078 Uiso 1.00 1 c R
H(48C) H 1.1297 0.1298 0.5481 0.078 Uiso 1.00 1 c R
H(49A) H 0.9126 0.3960 0.8096 0.056 Uiso 1.00 1 c R
H(49B) H 0.8208 0.3531 0.7557 0.056 Uiso 1.00 1 c R
H(50A) H 0.8230 0.2818 0.8240 0.068 Uiso 1.00 1 c R
H(50B) H 0.9466 0.2799 0.8182 0.068 Uiso 1.00 1 c R
H(50C) H 0.8547 0.2369 0.7640 0.068 Uiso 1.00 1 c R
H(51A) H 1.0952 0.3195 0.7726 0.056 Uiso 1.00 1 c R
H(51B) H 1.1446 0.3700 0.7322 0.056 Uiso 1.00 1 c R
H(52A) H 1.2068 0.4322 0.8318 0.102 Uiso 1.00 1 c R
H(52B) H 1.0851 0.4286 0.8451 0.102 Uiso 1.00 1 c R
H(52C) H 1.1349 0.4791 0.8046 0.102 Uiso 1.00 1 c R
H(53A) H 0.7271 0.3962 0.6181 0.049 Uiso 1.00 1 c R
H(53B) H 0.7428 0.3834 0.6818 0.049 Uiso 1.00 1 c R
H(54A) H 0.6905 0.4977 0.6883 0.075 Uiso 1.00 1 c R
H(54B) H 0.7936 0.5275 0.6594 0.075 Uiso 1.00 1 c R
H(54C) H 0.8093 0.5146 0.7233 0.075 Uiso 1.00 1 c R
H(55A) H 0.8785 0.4388 0.5709 0.059 Uiso 1.00 1 c R
H(55B) H 0.9589 0.4983 0.6239 0.059 Uiso 1.00 1 c R
H(56A) H 1.0571 0.4518 0.5487 0.089 Uiso 1.00 1 c R
H(56B) H 1.0136 0.3686 0.5531 0.089 Uiso 1.00 1 c R
H(56C) H 1.0942 0.4285 0.6061 0.089 Uiso 1.00 1 c R
H(60A) H 0.5565 0.0164 0.7427 0.053 Uiso 1.00 1 c R
H(60B) H 0.4577 0.0361 0.7765 0.053 Uiso 1.00 1 c R
H(63) H 0.5308 0.2768 0.7655 0.042 Uiso 1.00 1 c R
H(66A) H 0.5509 0.4435 0.9516 0.055 Uiso 1.00 1 c R
H(66B) H 0.6692 0.4783 0.9393 0.055 Uiso 1.00 1 c R
H(69A) H 0.5436 -0.0087 0.8572 0.059 Uiso 1.00 1 c R
H(69B) H 0.6165 0.0565 0.9096 0.059 Uiso 1.00 1 c R
H(70A) H 0.4335 0.0398 0.9258 0.084 Uiso 1.00 1 c R
H(70B) H 0.3998 0.0553 0.8645 0.084 Uiso 1.00 1 c R
H(70C) H 0.4729 0.1211 0.9167 0.084 Uiso 1.00 1 c R
H(71A) H 0.7592 0.0987 0.7959 0.052 Uiso 1.00 1 c R
H(71B) H 0.7718 0.0905 0.8612 0.052 Uiso 1.00 1 c R
H(72A) H 0.8076 -0.0155 0.7959 0.091 Uiso 1.00 1 c R
H(72B) H 0.6901 -0.0329 0.7594 0.091 Uiso 1.00 1 c R
H(72C) H 0.7025 -0.0411 0.8248 0.091 Uiso 1.00 1 c R
H(73A) H 0.4207 0.1604 0.6912 0.065 Uiso 1.00 1 c R
H(73B) H 0.3926 0.0718 0.6788 0.065 Uiso 1.00 1 c R
H(74A) H 0.2572 0.1211 0.7260 0.096 Uiso 1.00 1 c R
H(74B) H 0.3448 0.1712 0.7803 0.096 Uiso 1.00 1 c R
H(74C) H 0.3166 0.0824 0.7678 0.096 Uiso 1.00 1 c R
H(75A) H 0.6828 0.1188 0.7142 0.058 Uiso 1.00 1 c R
H(75B) H 0.5863 0.0760 0.6628 0.058 Uiso 1.00 1 c R
H(76A) H 0.6861 0.1818 0.6403 0.073 Uiso 1.00 1 c R
H(76B) H 0.6617 0.2350 0.6989 0.073 Uiso 1.00 1 c R
H(76C) H 0.5656 0.1916 0.6470 0.073 Uiso 1.00 1 c R
H(77A) H 0.4445 0.4501 0.8570 0.060 Uiso 1.00 1 c R
H(77B) H 0.4363 0.3786 0.8035 0.060 Uiso 1.00 1 c R
H(78A) H 0.2979 0.3545 0.8617 0.088 Uiso 1.00 1 c R
H(78B) H 0.3862 0.3707 0.9178 0.088 Uiso 1.00 1 c R
H(78C) H 0.3770 0.2992 0.8638 0.088 Uiso 1.00 1 c R
H(79A) H 0.7228 0.4399 0.8363 0.058 Uiso 1.00 1 c R
H(79B) H 0.6232 0.4185 0.7855 0.058 Uiso 1.00 1 c R
H(80A) H 0.6930 0.5496 0.8137 0.083 Uiso 1.00 1 c R
H(80B) H 0.6706 0.5535 0.8796 0.083 Uiso 1.00 1 c R
H(80C) H 0.5716 0.5323 0.8281 0.083 Uiso 1.00 1 c R
H(81A) H 0.5140 0.3300 0.9856 0.060 Uiso 1.00 1 c R
H(81B) H 0.6141 0.3064 1.0147 0.060 Uiso 1.00 1 c R
H(82A) H 0.5479 0.3892 1.0872 0.085 Uiso 1.00 1 c R
H(82B) H 0.5678 0.4513 1.0520 0.085 Uiso 1.00 1 c R
H(82C) H 0.6683 0.4279 1.0812 0.085 Uiso 1.00 1 c R
H(83A) H 0.7825 0.4543 1.0160 0.055 Uiso 1.00 1 c R
H(83B) H 0.8047 0.3728 1.0071 0.055 Uiso 1.00 1 c R
H(84A) H 0.9344 0.4446 0.9662 0.073 Uiso 1.00 1 c R
H(84B) H 0.8410 0.4589 0.9241 0.073 Uiso 1.00 1 c R
H(84C) H 0.8626 0.3770 0.9149 0.073 Uiso 1.00 1 c R
H(88A) H 1.2190 0.1534 0.9232 0.054 Uiso 1.00 1 c R
H(88B) H 1.2576 0.2326 0.9711 0.054 Uiso 1.00 1 c R
H(91) H 1.1314 0.1404 1.1183 0.045 Uiso 1.00 1 c R
H(94A) H 0.8884 0.2669 1.2058 0.060 Uiso 1.00 1 c R
H(94B) H 0.8045 0.1891 1.1981 0.060 Uiso 1.00 1 c R
H(97A) H 1.0046 0.0936 0.8997 0.055 Uiso 1.00 1 c R
H(97B) H 0.9448 0.1556 0.8875 0.055 Uiso 1.00 1 c R
H(98A) H 1.0123 0.0992 0.8019 0.081 Uiso 1.00 1 c R
H(98B) H 1.1324 0.1238 0.8363 0.081 Uiso 1.00 1 c R
H(98C) H 1.0718 0.1856 0.8238 0.081 Uiso 1.00 1 c R
H(99A) H 1.1535 0.2865 0.9095 0.063 Uiso 1.00 1 c R
H(99B) H 1.0315 0.2870 0.9200 0.063 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, 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_publ_flag
C(2) C(1) C(12) 116.6(2) yes
C(2) C(1) B(1) 120.7(2) yes
C(12) C(1) B(1) 122.1(2) yes
C(1) C(2) C(3) 128.7(2) yes
C(1) C(2) C(6) 121.6(2) yes
C(3) C(2) C(6) 109.61(19) yes
C(2) C(3) C(4) 102.1(2) yes
C(2) C(3) C(13) 110.76(17) yes
C(2) C(3) C(15) 113.28(19) yes
C(4) C(3) C(13) 111.58(19) yes
C(4) C(3) C(15) 109.85(18) yes
C(13) C(3) C(15) 109.2(2) yes
C(3) C(4) C(5) 108.8(2) yes
C(4) C(5) C(6) 101.3(2) yes
C(4) C(5) C(17) 109.3(2) yes
C(4) C(5) C(19) 111.49(19) yes
C(6) C(5) C(17) 111.97(19) yes
C(6) C(5) C(19) 113.2(2) yes
C(17) C(5) C(19) 109.4(2) yes
C(2) C(6) C(5) 113.2(2) yes
C(2) C(6) C(7) 120.3(2) yes
C(5) C(6) C(7) 126.4(2) yes
C(6) C(7) C(8) 119.7(2) yes
C(7) C(8) C(9) 126.1(2) yes
C(7) C(8) C(12) 120.6(2) yes
C(9) C(8) C(12) 113.3(2) yes
C(8) C(9) C(21) 109.0(2) yes
C(8) C(9) C(23) 111.1(2) yes
C(8) C(9) C(117) 101.7(2) yes
C(21) C(9) C(23) 109.1(2) yes
C(21) C(9) C(117) 113.0(2) yes
C(23) C(9) C(117) 112.6(2) yes
C(12) C(11) C(25) 109.17(17) yes
C(12) C(11) C(27) 114.8(2) yes
C(12) C(11) C(117) 102.4(2) yes
C(25) C(11) C(27) 109.7(2) yes
C(25) C(11) C(117) 110.4(2) yes
C(27) C(11) C(117) 110.12(19) yes
C(1) C(12) C(8) 121.1(2) yes
C(1) C(12) C(11) 128.9(2) yes
C(8) C(12) C(11) 110.0(2) yes
C(3) C(13) C(14) 117.5(2) yes
C(3) C(15) C(16) 115.6(2) yes
C(5) C(17) C(18) 117.1(2) yes
C(5) C(19) C(20) 115.6(2) yes
C(9) C(21) C(22) 117.3(2) yes
C(9) C(23) C(24) 116.3(2) yes
C(11) C(25) C(26) 116.4(2) yes
C(11) C(27) C(28) 116.3(2) yes
C(30) C(29) C(40) 115.9(2) yes
C(30) C(29) B(2) 127.81(18) yes
C(40) C(29) B(2) 116.1(2) yes
C(29) C(30) C(31) 129.7(2) yes
C(29) C(30) C(34) 121.20(17) yes
C(31) C(30) C(34) 109.07(19) yes
C(30) C(31) C(32) 102.22(17) yes
C(30) C(31) C(41) 109.44(18) yes
C(30) C(31) C(43) 114.97(19) yes
C(32) C(31) C(41) 109.8(2) yes
C(32) C(31) C(43) 108.9(2) yes
C(41) C(31) C(43) 111.09(18) yes
C(31) C(32) C(33) 109.02(19) yes
C(32) C(33) C(34) 101.3(2) yes
C(32) C(33) C(45) 113.89(17) yes
C(32) C(33) C(47) 112.3(2) yes
C(34) C(33) C(45) 109.5(2) yes
C(34) C(33) C(47) 111.10(17) yes
C(45) C(33) C(47) 108.6(2) yes
C(30) C(34) C(33) 114.63(17) yes
C(30) C(34) C(35) 121.4(2) yes
C(33) C(34) C(35) 124.0(2) yes
C(34) C(35) C(36) 119.1(2) yes
C(35) C(36) C(37) 125.6(2) yes
C(35) C(36) C(40) 121.15(18) yes
C(37) C(36) C(40) 113.3(2) yes
C(36) C(37) C(38) 100.98(19) yes
C(36) C(37) C(49) 109.63(17) yes
C(36) C(37) C(51) 112.0(2) yes
C(38) C(37) C(49) 110.7(2) yes
C(38) C(37) C(51) 112.10(19) yes
C(49) C(37) C(51) 111.0(2) yes
C(37) C(38) C(39) 108.99(17) yes
C(38) C(39) C(40) 102.0(2) yes
C(38) C(39) C(53) 111.90(19) yes
C(38) C(39) C(55) 108.03(18) yes
C(40) C(39) C(53) 110.96(17) yes
C(40) C(39) C(55) 114.51(19) yes
C(53) C(39) C(55) 109.3(2) yes
C(29) C(40) C(36) 121.0(2) yes
C(29) C(40) C(39) 130.0(2) yes
C(36) C(40) C(39) 109.07(17) yes
C(31) C(41) C(42) 115.5(2) yes
C(31) C(43) C(44) 116.41(19) yes
C(33) C(45) C(46) 116.3(2) yes
C(33) C(47) C(48) 116.7(2) yes
C(37) C(49) C(50) 116.8(2) yes
C(37) C(51) C(52) 114.1(2) yes
C(39) C(53) C(54) 116.8(2) yes
C(39) C(55) C(56) 116.2(2) yes
C(58) C(57) C(68) 116.8(2) yes
C(58) C(57) B(3) 118.7(2) yes
C(68) C(57) B(3) 124.36(19) yes
C(57) C(58) C(59) 129.3(2) yes
C(57) C(58) C(62) 120.7(2) yes
C(59) C(58) C(62) 109.94(17) yes
C(58) C(59) C(60) 101.8(2) yes
C(58) C(59) C(69) 114.90(19) yes
C(58) C(59) C(71) 110.32(18) yes
C(60) C(59) C(69) 109.11(18) yes
C(60) C(59) C(71) 112.08(19) yes
C(69) C(59) C(71) 108.6(2) yes
C(59) C(60) C(61) 109.10(18) yes
C(60) C(61) C(62) 101.25(19) yes
C(60) C(61) C(73) 112.0(2) yes
C(60) C(61) C(75) 110.0(2) yes
C(62) C(61) C(73) 112.6(2) yes
C(62) C(61) C(75) 111.58(18) yes
C(73) C(61) C(75) 109.2(2) yes
C(58) C(62) C(61) 112.9(2) yes
C(58) C(62) C(63) 120.89(19) yes
C(61) C(62) C(63) 126.2(2) yes
C(62) C(63) C(64) 119.1(2) yes
C(63) C(64) C(65) 124.2(2) yes
C(63) C(64) C(68) 121.3(2) yes
C(65) C(64) C(68) 114.41(18) yes
C(64) C(65) C(66) 102.5(2) yes
C(64) C(65) C(77) 110.59(19) yes
C(64) C(65) C(79) 109.8(2) yes
C(66) C(65) C(77) 112.5(2) yes
C(66) C(65) C(79) 112.14(19) yes
C(77) C(65) C(79) 109.1(2) yes
C(65) C(66) C(67) 109.9(2) yes
C(66) C(67) C(68) 102.98(18) yes
C(66) C(67) C(81) 110.0(2) yes
C(66) C(67) C(83) 109.4(2) yes
C(68) C(67) C(81) 108.50(19) yes
C(68) C(67) C(83) 115.9(2) yes
C(81) C(67) C(83) 109.72(19) yes
C(57) C(68) C(64) 120.96(18) yes
C(57) C(68) C(67) 128.6(2) yes
C(64) C(68) C(67) 110.0(2) yes
C(59) C(69) C(70) 116.0(2) yes
C(59) C(71) C(72) 116.5(2) yes
C(61) C(73) C(74) 116.5(2) yes
C(61) C(75) C(76) 117.5(2) yes
C(65) C(77) C(78) 115.8(2) yes
C(65) C(79) C(80) 116.2(2) yes
C(67) C(81) C(82) 116.5(2) yes
C(67) C(83) C(84) 115.7(2) yes
C(86) C(85) C(96) 116.2(2) yes
C(86) C(85) B(4) 116.8(2) yes
C(96) C(85) B(4) 127.0(2) yes
C(85) C(86) C(87) 129.7(2) yes
C(85) C(86) C(90) 120.9(2) yes
C(87) C(86) C(90) 109.4(2) yes
C(86) C(87) C(88) 102.5(2) yes
C(86) C(87) C(97) 110.44(19) yes
C(86) C(87) C(99) 114.7(2) yes
C(88) C(87) C(97) 111.6(2) yes
C(88) C(87) C(99) 108.6(2) yes
C(97) C(87) C(99) 109.0(2) yes
C(87) C(88) C(89) 109.3(2) yes
C(88) C(89) C(90) 101.6(2) yes
C(88) C(89) C(101) 109.7(2) yes
C(88) C(89) C(103) 112.3(2) yes
C(90) C(89) C(101) 110.1(2) yes
C(90) C(89) C(103) 113.62(19) yes
C(101) C(89) C(103) 109.4(2) yes
C(86) C(90) C(89) 113.1(2) yes
C(86) C(90) C(91) 120.5(2) yes
C(89) C(90) C(91) 126.3(2) yes
C(90) C(91) C(92) 119.9(2) yes
C(91) C(92) C(93) 125.0(2) yes
C(91) C(92) C(96) 121.3(2) yes
C(93) C(92) C(96) 113.7(2) yes
C(92) C(93) C(94) 101.7(2) yes
C(92) C(93) C(105) 109.22(19) yes
C(92) C(93) C(107) 112.0(2) yes
C(94) C(93) C(105) 113.4(2) yes
C(94) C(93) C(107) 111.8(2) yes
C(105) C(93) C(107) 108.6(2) yes
C(93) C(94) C(95) 108.9(2) yes
C(94) C(95) C(96) 102.8(2) yes
C(94) C(95) C(109) 109.5(2) yes
C(94) C(95) C(111) 109.3(2) yes
C(96) C(95) C(109) 109.26(19) yes
C(96) C(95) C(111) 114.7(2) yes
C(109) C(95) C(111) 111.0(2) yes
C(85) C(96) C(92) 120.8(2) yes
C(85) C(96) C(95) 130.2(2) yes
C(92) C(96) C(95) 109.0(2) yes
C(87) C(97) C(98) 116.9(2) yes
C(87) C(99) C(100) 115.7(2) yes
C(89) C(101) C(102) 117.9(2) yes
C(89) C(103) C(104) 116.4(2) yes
C(93) C(105) C(106) 116.8(2) yes
C(93) C(107) C(108) 117.0(2) yes
C(95) C(109) C(110) 116.7(2) yes
C(95) C(111) C(112) 114.6(3) yes
C(9) C(117) C(11) 109.5(2) yes
C(1) B(1) B(2) 120.4(2) yes
C(29) B(2) B(1) 136.4(2) yes
C(57) B(3) B(4) 121.8(2) yes
C(85) B(4) B(3) 135.1(2) yes
C(3) C(4) H(4A) 109.9 no
C(3) C(4) H(4B) 109.9 no
C(5) C(4) H(4A) 109.9 no
C(5) C(4) H(4B) 109.9 no
H(4A) C(4) H(4B) 108.3 no
C(6) C(7) H(7) 120.1 no
C(8) C(7) H(7) 120.2 no
C(3) C(13) H(13A) 107.9 no
C(3) C(13) H(13B) 107.9 no
C(14) C(13) H(13A) 107.9 no
C(14) C(13) H(13B) 107.9 no
H(13A) C(13) H(13B) 107.2 no
C(13) C(14) H(14A) 109.5 no
C(13) C(14) H(14B) 109.5 no
C(13) C(14) H(14C) 109.5 no
H(14A) C(14) H(14B) 109.5 no
H(14A) C(14) H(14C) 109.5 no
H(14B) C(14) H(14C) 109.5 no
C(3) C(15) H(15A) 108.4 no
C(3) C(15) H(15B) 108.4 no
C(16) C(15) H(15A) 108.4 no
C(16) C(15) H(15B) 108.4 no
H(15A) C(15) H(15B) 107.4 no
C(15) C(16) H(16A) 109.5 no
C(15) C(16) H(16B) 109.5 no
C(15) C(16) H(16C) 109.5 no
H(16A) C(16) H(16B) 109.5 no
H(16A) C(16) H(16C) 109.5 no
H(16B) C(16) H(16C) 109.5 no
C(5) C(17) H(17A) 108.0 no
C(5) C(17) H(17B) 108.0 no
C(18) C(17) H(17A) 108.0 no
C(18) C(17) H(17B) 108.0 no
H(17A) C(17) H(17B) 107.2 no
C(17) C(18) H(18A) 109.5 no
C(17) C(18) H(18B) 109.5 no
C(17) C(18) H(18C) 109.5 no
H(18A) C(18) H(18B) 109.5 no
H(18A) C(18) H(18C) 109.5 no
H(18B) C(18) H(18C) 109.5 no
C(5) C(19) H(19A) 108.4 no
C(5) C(19) H(19B) 108.4 no
C(20) C(19) H(19A) 108.4 no
C(20) C(19) H(19B) 108.4 no
H(19A) C(19) H(19B) 107.5 no
C(19) C(20) H(20A) 109.5 no
C(19) C(20) H(20B) 109.5 no
C(19) C(20) H(20C) 109.5 no
H(20A) C(20) H(20B) 109.5 no
H(20A) C(20) H(20C) 109.5 no
H(20B) C(20) H(20C) 109.5 no
C(9) C(21) H(21A) 108.0 no
C(9) C(21) H(21B) 108.0 no
C(22) C(21) H(21A) 108.0 no
C(22) C(21) H(21B) 108.0 no
H(21A) C(21) H(21B) 107.2 no
C(21) C(22) H(22A) 109.5 no
C(21) C(22) H(22B) 109.5 no
C(21) C(22) H(22C) 109.5 no
H(22A) C(22) H(22B) 109.5 no
H(22A) C(22) H(22C) 109.5 no
H(22B) C(22) H(22C) 109.5 no
C(9) C(23) H(23A) 108.2 no
C(9) C(23) H(23B) 108.2 no
C(24) C(23) H(23A) 108.2 no
C(24) C(23) H(23B) 108.2 no
H(23A) C(23) H(23B) 107.3 no
C(23) C(24) H(24A) 109.5 no
C(23) C(24) H(24B) 109.5 no
C(23) C(24) H(24C) 109.5 no
H(24A) C(24) H(24B) 109.5 no
H(24A) C(24) H(24C) 109.5 no
H(24B) C(24) H(24C) 109.5 no
C(11) C(25) H(25A) 108.2 no
C(11) C(25) H(25B) 108.2 no
C(26) C(25) H(25A) 108.2 no
C(26) C(25) H(25B) 108.2 no
H(25A) C(25) H(25B) 107.3 no
C(25) C(26) H(26A) 109.5 no
C(25) C(26) H(26B) 109.5 no
C(25) C(26) H(26C) 109.5 no
H(26A) C(26) H(26B) 109.5 no
H(26A) C(26) H(26C) 109.5 no
H(26B) C(26) H(26C) 109.4 no
C(11) C(27) H(27A) 108.2 no
C(11) C(27) H(27B) 108.2 no
C(28) C(27) H(27A) 108.2 no
C(28) C(27) H(27B) 108.2 no
H(27A) C(27) H(27B) 107.4 no
C(27) C(28) H(28A) 109.5 no
C(27) C(28) H(28B) 109.5 no
C(27) C(28) H(28C) 109.5 no
H(28A) C(28) H(28B) 109.5 no
H(28A) C(28) H(28C) 109.5 no
H(28B) C(28) H(28C) 109.5 no
C(31) C(32) H(32A) 109.9 no
C(31) C(32) H(32B) 109.9 no
C(33) C(32) H(32A) 109.9 no
C(33) C(32) H(32B) 109.9 no
H(32A) C(32) H(32B) 108.3 no
C(34) C(35) H(35) 120.5 no
C(36) C(35) H(35) 120.5 no
C(37) C(38) H(38A) 109.9 no
C(37) C(38) H(38B) 109.9 no
C(39) C(38) H(38A) 109.9 no
C(39) C(38) H(38B) 109.9 no
H(38A) C(38) H(38B) 108.3 no
C(31) C(41) H(41A) 108.4 no
C(31) C(41) H(41B) 108.4 no
C(42) C(41) H(41A) 108.4 no
C(42) C(41) H(41B) 108.4 no
H(41A) C(41) H(41B) 107.5 no
C(41) C(42) H(42A) 109.5 no
C(41) C(42) H(42B) 109.5 no
C(41) C(42) H(42C) 109.5 no
H(42A) C(42) H(42B) 109.5 no
H(42A) C(42) H(42C) 109.5 no
H(42B) C(42) H(42C) 109.5 no
C(31) C(43) H(43A) 108.2 no
C(31) C(43) H(43B) 108.2 no
C(44) C(43) H(43A) 108.2 no
C(44) C(43) H(43B) 108.2 no
H(43A) C(43) H(43B) 107.3 no
C(43) C(44) H(44A) 109.5 no
C(43) C(44) H(44B) 109.5 no
C(43) C(44) H(44C) 109.5 no
H(44A) C(44) H(44B) 109.5 no
H(44A) C(44) H(44C) 109.5 no
H(44B) C(44) H(44C) 109.5 no
C(33) C(45) H(45A) 108.2 no
C(33) C(45) H(45B) 108.2 no
C(46) C(45) H(45A) 108.2 no
C(46) C(45) H(45B) 108.2 no
H(45A) C(45) H(45B) 107.4 no
C(45) C(46) H(46A) 109.5 no
C(45) C(46) H(46B) 109.5 no
C(45) C(46) H(46C) 109.5 no
H(46A) C(46) H(46B) 109.5 no
H(46A) C(46) H(46C) 109.5 no
H(46B) C(46) H(46C) 109.5 no
C(33) C(47) H(47A) 108.1 no
C(33) C(47) H(47B) 108.1 no
C(48) C(47) H(47A) 108.1 no
C(48) C(47) H(47B) 108.1 no
H(47A) C(47) H(47B) 107.3 no
C(47) C(48) H(48A) 109.5 no
C(47) C(48) H(48B) 109.5 no
C(47) C(48) H(48C) 109.5 no
H(48A) C(48) H(48B) 109.5 no
H(48A) C(48) H(48C) 109.5 no
H(48B) C(48) H(48C) 109.5 no
C(37) C(49) H(49A) 108.1 no
C(37) C(49) H(49B) 108.1 no
C(50) C(49) H(49A) 108.1 no
C(50) C(49) H(49B) 108.1 no
H(49A) C(49) H(49B) 107.3 no
C(49) C(50) H(50A) 109.5 no
C(49) C(50) H(50B) 109.5 no
C(49) C(50) H(50C) 109.5 no
H(50A) C(50) H(50B) 109.5 no
H(50A) C(50) H(50C) 109.5 no
H(50B) C(50) H(50C) 109.5 no
C(37) C(51) H(51A) 108.7 no
C(37) C(51) H(51B) 108.7 no
C(52) C(51) H(51A) 108.7 no
C(52) C(51) H(51B) 108.7 no
H(51A) C(51) H(51B) 107.6 no
C(51) C(52) H(52A) 109.5 no
C(51) C(52) H(52B) 109.5 no
C(51) C(52) H(52C) 109.5 no
H(52A) C(52) H(52B) 109.5 no
H(52A) C(52) H(52C) 109.5 no
H(52B) C(52) H(52C) 109.5 no
C(39) C(53) H(53A) 108.1 no
C(39) C(53) H(53B) 108.1 no
C(54) C(53) H(53A) 108.1 no
C(54) C(53) H(53B) 108.1 no
H(53A) C(53) H(53B) 107.3 no
C(53) C(54) H(54A) 109.5 no
C(53) C(54) H(54B) 109.5 no
C(53) C(54) H(54C) 109.5 no
H(54A) C(54) H(54B) 109.5 no
H(54A) C(54) H(54C) 109.5 no
H(54B) C(54) H(54C) 109.5 no
C(39) C(55) H(55A) 108.2 no
C(39) C(55) H(55B) 108.2 no
C(56) C(55) H(55A) 108.2 no
C(56) C(55) H(55B) 108.2 no
H(55A) C(55) H(55B) 107.4 no
C(55) C(56) H(56A) 109.5 no
C(55) C(56) H(56B) 109.5 no
C(55) C(56) H(56C) 109.5 no
H(56A) C(56) H(56B) 109.5 no
H(56A) C(56) H(56C) 109.5 no
H(56B) C(56) H(56C) 109.5 no
C(59) C(60) H(60A) 109.9 no
C(59) C(60) H(60B) 109.9 no
C(61) C(60) H(60A) 109.9 no
C(61) C(60) H(60B) 109.9 no
H(60A) C(60) H(60B) 108.3 no
C(62) C(63) H(63) 120.5 no
C(64) C(63) H(63) 120.4 no
C(65) C(66) H(66A) 109.7 no
C(65) C(66) H(66B) 109.7 no
C(67) C(66) H(66A) 109.7 no
C(67) C(66) H(66B) 109.7 no
H(66A) C(66) H(66B) 108.2 no
C(59) C(69) H(69A) 108.3 no
C(59) C(69) H(69B) 108.3 no
C(70) C(69) H(69A) 108.3 no
C(70) C(69) H(69B) 108.3 no
H(69A) C(69) H(69B) 107.4 no
C(69) C(70) H(70A) 109.5 no
C(69) C(70) H(70B) 109.5 no
C(69) C(70) H(70C) 109.5 no
H(70A) C(70) H(70B) 109.5 no
H(70A) C(70) H(70C) 109.5 no
H(70B) C(70) H(70C) 109.5 no
C(59) C(71) H(71A) 108.2 no
C(59) C(71) H(71B) 108.2 no
C(72) C(71) H(71A) 108.2 no
C(72) C(71) H(71B) 108.2 no
H(71A) C(71) H(71B) 107.3 no
C(71) C(72) H(72A) 109.5 no
C(71) C(72) H(72B) 109.5 no
C(71) C(72) H(72C) 109.5 no
H(72A) C(72) H(72B) 109.5 no
H(72A) C(72) H(72C) 109.5 no
H(72B) C(72) H(72C) 109.5 no
C(61) C(73) H(73A) 108.2 no
C(61) C(73) H(73B) 108.2 no
C(74) C(73) H(73A) 108.2 no
C(74) C(73) H(73B) 108.2 no
H(73A) C(73) H(73B) 107.3 no
C(73) C(74) H(74A) 109.5 no
C(73) C(74) H(74B) 109.5 no
C(73) C(74) H(74C) 109.5 no
H(74A) C(74) H(74B) 109.5 no
H(74A) C(74) H(74C) 109.5 no
H(74B) C(74) H(74C) 109.5 no
C(61) C(75) H(75A) 107.9 no
C(61) C(75) H(75B) 107.9 no
C(76) C(75) H(75A) 107.9 no
C(76) C(75) H(75B) 107.9 no
H(75A) C(75) H(75B) 107.2 no
C(75) C(76) H(76A) 109.5 no
C(75) C(76) H(76B) 109.5 no
C(75) C(76) H(76C) 109.5 no
H(76A) C(76) H(76B) 109.5 no
H(76A) C(76) H(76C) 109.5 no
H(76B) C(76) H(76C) 109.5 no
C(65) C(77) H(77A) 108.3 no
C(65) C(77) H(77B) 108.3 no
C(78) C(77) H(77A) 108.3 no
C(78) C(77) H(77B) 108.3 no
H(77A) C(77) H(77B) 107.4 no
C(77) C(78) H(78A) 109.5 no
C(77) C(78) H(78B) 109.5 no
C(77) C(78) H(78C) 109.5 no
H(78A) C(78) H(78B) 109.5 no
H(78A) C(78) H(78C) 109.5 no
H(78B) C(78) H(78C) 109.5 no
C(65) C(79) H(79A) 108.2 no
C(65) C(79) H(79B) 108.2 no
C(80) C(79) H(79A) 108.2 no
C(80) C(79) H(79B) 108.2 no
H(79A) C(79) H(79B) 107.4 no
C(79) C(80) H(80A) 109.5 no
C(79) C(80) H(80B) 109.5 no
C(79) C(80) H(80C) 109.5 no
H(80A) C(80) H(80B) 109.5 no
H(80A) C(80) H(80C) 109.5 no
H(80B) C(80) H(80C) 109.5 no
C(67) C(81) H(81A) 108.2 no
C(67) C(81) H(81B) 108.2 no
C(82) C(81) H(81A) 108.2 no
C(82) C(81) H(81B) 108.2 no
H(81A) C(81) H(81B) 107.3 no
C(81) C(82) H(82A) 109.5 no
C(81) C(82) H(82B) 109.5 no
C(81) C(82) H(82C) 109.5 no
H(82A) C(82) H(82B) 109.5 no
H(82A) C(82) H(82C) 109.5 no
H(82B) C(82) H(82C) 109.5 no
C(67) C(83) H(83A) 108.4 no
C(67) C(83) H(83B) 108.3 no
C(84) C(83) H(83A) 108.3 no
C(84) C(83) H(83B) 108.3 no
H(83A) C(83) H(83B) 107.4 no
C(83) C(84) H(84A) 109.5 no
C(83) C(84) H(84B) 109.5 no
C(83) C(84) H(84C) 109.5 no
H(84A) C(84) H(84B) 109.5 no
H(84A) C(84) H(84C) 109.5 no
H(84B) C(84) H(84C) 109.5 no
C(87) C(88) H(88A) 109.8 no
C(87) C(88) H(88B) 109.8 no
C(89) C(88) H(88A) 109.8 no
C(89) C(88) H(88B) 109.8 no
H(88A) C(88) H(88B) 108.3 no
C(90) C(91) H(91) 120.1 no
C(92) C(91) H(91) 120.1 no
C(93) C(94) H(94A) 109.9 no
C(93) C(94) H(94B) 109.9 no
C(95) C(94) H(94A) 109.9 no
C(95) C(94) H(94B) 109.9 no
H(94A) C(94) H(94B) 108.3 no
C(87) C(97) H(97A) 108.1 no
C(87) C(97) H(97B) 108.1 no
C(98) C(97) H(97A) 108.1 no
C(98) C(97) H(97B) 108.1 no
H(97A) C(97) H(97B) 107.3 no
C(97) C(98) H(98A) 109.5 no
C(97) C(98) H(98B) 109.5 no
C(97) C(98) H(98C) 109.5 no
H(98A) C(98) H(98B) 109.5 no
H(98A) C(98) H(98C) 109.5 no
H(98B) C(98) H(98C) 109.5 no
C(87) C(99) H(99A) 108.3 no
C(87) C(99) H(99B) 108.4 no
C(100) C(99) H(99A) 108.4 no
C(100) C(99) H(99B) 108.4 no
H(99A) C(99) H(99B) 107.4 no
C(99) C(100) H(10A) 109.5 no
C(99) C(100) H(10B) 109.5 no
C(99) C(100) H(10C) 109.5 no
H(10A) C(100) H(10B) 109.5 no
H(10A) C(100) H(10C) 109.5 no
H(10B) C(100) H(10C) 109.5 no
C(89) C(101) H(10D) 107.8 no
C(89) C(101) H(10E) 107.8 no
C(102) C(101) H(10D) 107.8 no
C(102) C(101) H(10E) 107.8 no
H(10D) C(101) H(10E) 107.2 no
C(101) C(102) H(10F) 109.5 no
C(101) C(102) H(10G) 109.5 no
C(101) C(102) H(10H) 109.5 no
H(10F) C(102) H(10G) 109.5 no
H(10F) C(102) H(10H) 109.5 no
H(10G) C(102) H(10H) 109.5 no
C(89) C(103) H(10I) 108.2 no
C(89) C(103) H(10J) 108.2 no
C(104) C(103) H(10I) 108.2 no
C(104) C(103) H(10J) 108.2 no
H(10I) C(103) H(10J) 107.3 no
C(103) C(104) H(10K) 109.5 no
C(103) C(104) H(10L) 109.5 no
C(103) C(104) H(10M) 109.5 no
H(10K) C(104) H(10L) 109.5 no
H(10K) C(104) H(10M) 109.5 no
H(10L) C(104) H(10M) 109.5 no
C(93) C(105) H(10N) 108.1 no
C(93) C(105) H(10O) 108.1 no
C(106) C(105) H(10N) 108.1 no
C(106) C(105) H(10O) 108.1 no
H(10N) C(105) H(10O) 107.3 no
C(105) C(106) H(10P) 109.5 no
C(105) C(106) H(10Q) 109.5 no
C(105) C(106) H(10R) 109.5 no
H(10P) C(106) H(10Q) 109.5 no
H(10P) C(106) H(10R) 109.5 no
H(10Q) C(106) H(10R) 109.5 no
C(93) C(107) H(10S) 108.0 no
C(93) C(107) H(10T) 108.0 no
C(108) C(107) H(10S) 108.0 no
C(108) C(107) H(10T) 108.1 no
H(10S) C(107) H(10T) 107.3 no
C(107) C(108) H(10U) 109.5 no
C(107) C(108) H(10V) 109.5 no
C(107) C(108) H(10W) 109.5 no
H(10U) C(108) H(10V) 109.5 no
H(10U) C(108) H(10W) 109.5 no
H(10V) C(108) H(10W) 109.5 no
C(95) C(109) H(10) 108.1 no
C(95) C(109) H(101) 108.1 no
C(110) C(109) H(10) 108.1 no
C(110) C(109) H(101) 108.1 no
H(10) C(109) H(101) 107.3 no
C(109) C(110) H(11A) 109.5 no
C(109) C(110) H(11B) 109.5 no
C(109) C(110) H(11C) 109.5 no
H(11A) C(110) H(11B) 109.5 no
H(11A) C(110) H(11C) 109.5 no
H(11B) C(110) H(11C) 109.5 no
C(95) C(111) H(11D) 108.6 no
C(95) C(111) H(11E) 108.6 no
C(112) C(111) H(11D) 108.6 no
C(112) C(111) H(11E) 108.6 no
H(11D) C(111) H(11E) 107.6 no
C(111) C(112) H(11F) 109.5 no
C(111) C(112) H(11G) 109.5 no
C(111) C(112) H(11H) 109.5 no
H(11F) C(112) H(11G) 109.5 no
H(11F) C(112) H(11H) 109.5 no
H(11G) C(112) H(11H) 109.5 no
C(9) C(117) H(29) 110.4(16) no
C(9) C(117) H(30) 113.2(16) no
C(11) C(117) H(29) 106.0(18) no
C(11) C(117) H(30) 110.4(15) no
H(29) C(117) H(30) 107(2) no
C(1) B(1) H(1) 119.5(11) no
C(1) B(1) H(2) 114.5(13) no
C(1) B(1) H(5) 122.5(13) no
B(2) B(1) H(1) 43.3(8) no
B(2) B(1) H(2) 47.2(10) no
B(2) B(1) H(5) 117.0(13) no
H(1) B(1) H(2) 89.0(14) no
H(1) B(1) H(5) 102.6(16) no
H(2) B(1) H(5) 102.7(17) no
C(29) B(2) H(1) 120.3(11) no
C(29) B(2) H(2) 114.7(11) no
C(29) B(2) H(3) 120.2(10) no
B(1) B(2) H(1) 44.9(9) no
B(1) B(2) H(2) 40.4(10) no
B(1) B(2) H(3) 103.1(10) no
H(1) B(2) H(2) 83.9(13) no
H(1) B(2) H(3) 104.6(15) no
H(2) B(2) H(3) 106.9(16) no
C(57) B(3) H(6) 118.6(16) no
C(57) B(3) H(8) 116.8(12) no
C(57) B(3) H(9) 118.8(12) no
B(4) B(3) H(6) 119.5(16) no
B(4) B(3) H(8) 50.7(10) no
B(4) B(3) H(9) 44.7(11) no
H(6) B(3) H(8) 102(2) no
H(6) B(3) H(9) 103.4(17) no
H(8) B(3) H(9) 93.3(15) no
C(85) B(4) H(9) 119.3(11) no
C(85) B(4) H(12) 120.3(16) no
B(3) B(4) H(9) 44.5(8) no
B(3) B(4) H(12) 104.2(16) no
H(9) B(4) H(12) 107(2) no
B(1) H(1) B(2) 91.8(14) no
B(1) H(2) B(2) 92.5(16) no
B(3) H(9) B(4) 90.8(14) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.410(3) yes
C(1) C(12) 1.412(3) yes
C(1) B(1) 1.581(4) yes
C(2) C(3) 1.547(3) yes
C(2) C(6) 1.393(3) yes
C(3) C(4) 1.548(3) yes
C(3) C(13) 1.546(2) yes
C(3) C(15) 1.547(3) yes
C(4) C(5) 1.542(4) yes
C(5) C(6) 1.519(3) yes
C(5) C(17) 1.542(3) yes
C(5) C(19) 1.535(3) yes
C(6) C(7) 1.382(3) yes
C(7) C(8) 1.377(3) yes
C(8) C(9) 1.521(3) yes
C(8) C(12) 1.400(3) yes
C(9) C(21) 1.531(4) yes
C(9) C(23) 1.537(3) yes
C(9) C(117) 1.540(4) yes
C(11) C(12) 1.535(3) yes
C(11) C(25) 1.546(2) yes
C(11) C(27) 1.537(3) yes
C(11) C(117) 1.554(4) yes
C(13) C(14) 1.510(3) yes
C(15) C(16) 1.512(3) yes
C(17) C(18) 1.516(4) yes
C(19) C(20) 1.509(3) yes
C(21) C(22) 1.518(5) yes
C(23) C(24) 1.523(4) yes
C(25) C(26) 1.518(4) yes
C(27) C(28) 1.522(3) yes
C(29) C(30) 1.427(3) yes
C(29) C(40) 1.422(2) yes
C(29) B(2) 1.577(4) yes
C(30) C(31) 1.536(2) yes
C(30) C(34) 1.391(3) yes
C(31) C(32) 1.561(3) yes
C(31) C(41) 1.546(3) yes
C(31) C(43) 1.538(3) yes
C(32) C(33) 1.537(3) yes
C(33) C(34) 1.505(3) yes
C(33) C(45) 1.539(3) yes
C(33) C(47) 1.547(3) yes
C(34) C(35) 1.381(2) yes
C(35) C(36) 1.373(3) yes
C(36) C(37) 1.510(2) yes
C(36) C(40) 1.405(3) yes
C(37) C(38) 1.536(3) yes
C(37) C(49) 1.542(3) yes
C(37) C(51) 1.540(3) yes
C(38) C(39) 1.553(3) yes
C(39) C(40) 1.550(3) yes
C(39) C(53) 1.544(3) yes
C(39) C(55) 1.548(4) yes
C(41) C(42) 1.526(2) yes
C(43) C(44) 1.515(3) yes
C(45) C(46) 1.515(4) yes
C(47) C(48) 1.513(4) yes
C(49) C(50) 1.515(4) yes
C(51) C(52) 1.505(3) yes
C(53) C(54) 1.525(3) yes
C(55) C(56) 1.511(4) yes
C(57) C(58) 1.417(2) yes
C(57) C(68) 1.416(3) yes
C(57) B(3) 1.579(4) yes
C(58) C(59) 1.542(3) yes
C(58) C(62) 1.397(3) yes
C(59) C(60) 1.551(3) yes
C(59) C(69) 1.550(3) yes
C(59) C(71) 1.552(3) yes
C(60) C(61) 1.537(4) yes
C(61) C(62) 1.519(2) yes
C(61) C(73) 1.543(3) yes
C(61) C(75) 1.539(3) yes
C(62) C(63) 1.382(3) yes
C(63) C(64) 1.378(2) yes
C(64) C(65) 1.517(3) yes
C(64) C(68) 1.386(3) yes
C(65) C(66) 1.535(3) yes
C(65) C(77) 1.540(3) yes
C(65) C(79) 1.539(4) yes
C(66) C(67) 1.569(4) yes
C(67) C(68) 1.544(2) yes
C(67) C(81) 1.548(3) yes
C(67) C(83) 1.542(3) yes
C(69) C(70) 1.522(4) yes
C(71) C(72) 1.524(4) yes
C(73) C(74) 1.511(4) yes
C(75) C(76) 1.515(4) yes
C(77) C(78) 1.520(4) yes
C(79) C(80) 1.527(4) yes
C(81) C(82) 1.518(3) yes
C(83) C(84) 1.512(4) yes
C(85) C(86) 1.431(3) yes
C(85) C(96) 1.421(3) yes
C(85) B(4) 1.580(4) yes
C(86) C(87) 1.546(3) yes
C(86) C(90) 1.403(3) yes
C(87) C(88) 1.549(3) yes
C(87) C(97) 1.544(2) yes
C(87) C(99) 1.545(4) yes
C(88) C(89) 1.535(4) yes
C(89) C(90) 1.514(3) yes
C(89) C(101) 1.546(3) yes
C(89) C(103) 1.538(3) yes
C(90) C(91) 1.377(3) yes
C(91) C(92) 1.369(3) yes
C(92) C(93) 1.519(3) yes
C(92) C(96) 1.400(3) yes
C(93) C(94) 1.541(4) yes
C(93) C(105) 1.537(4) yes
C(93) C(107) 1.534(3) yes
C(94) C(95) 1.550(3) yes
C(95) C(96) 1.547(3) yes
C(95) C(109) 1.558(3) yes
C(95) C(111) 1.516(5) yes
C(97) C(98) 1.519(3) yes
C(99) C(100) 1.511(3) yes
C(101) C(102) 1.515(4) yes
C(103) C(104) 1.505(4) yes
C(105) C(106) 1.520(4) yes
C(107) C(108) 1.513(4) yes
C(109) C(110) 1.520(4) yes
C(111) C(112) 1.511(5) yes
B(1) B(2) 1.795(3) yes
B(3) B(4) 1.789(4) yes
C(4) H(4A) 0.970 no
C(4) H(4B) 0.970 no
C(7) H(7) 0.930 no
C(13) H(13A) 0.970 no
C(13) H(13B) 0.970 no
C(14) H(14A) 0.960 no
C(14) H(14B) 0.960 no
C(14) H(14C) 0.960 no
C(15) H(15A) 0.970 no
C(15) H(15B) 0.970 no
C(16) H(16A) 0.960 no
C(16) H(16B) 0.960 no
C(16) H(16C) 0.960 no
C(17) H(17A) 0.970 no
C(17) H(17B) 0.970 no
C(18) H(18A) 0.960 no
C(18) H(18B) 0.960 no
C(18) H(18C) 0.960 no
C(19) H(19A) 0.970 no
C(19) H(19B) 0.970 no
C(20) H(20A) 0.960 no
C(20) H(20B) 0.960 no
C(20) H(20C) 0.960 no
C(21) H(21A) 0.970 no
C(21) H(21B) 0.970 no
C(22) H(22A) 0.960 no
C(22) H(22B) 0.960 no
C(22) H(22C) 0.960 no
C(23) H(23A) 0.970 no
C(23) H(23B) 0.970 no
C(24) H(24A) 0.960 no
C(24) H(24B) 0.960 no
C(24) H(24C) 0.960 no
C(25) H(25A) 0.970 no
C(25) H(25B) 0.970 no
C(26) H(26A) 0.960 no
C(26) H(26B) 0.960 no
C(26) H(26C) 0.960 no
C(27) H(27A) 0.970 no
C(27) H(27B) 0.970 no
C(28) H(28A) 0.960 no
C(28) H(28B) 0.960 no
C(28) H(28C) 0.960 no
C(32) H(32A) 0.970 no
C(32) H(32B) 0.970 no
C(35) H(35) 0.930 no
C(38) H(38A) 0.970 no
C(38) H(38B) 0.970 no
C(41) H(41A) 0.970 no
C(41) H(41B) 0.970 no
C(42) H(42A) 0.960 no
C(42) H(42B) 0.960 no
C(42) H(42C) 0.960 no
C(43) H(43A) 0.970 no
C(43) H(43B) 0.970 no
C(44) H(44A) 0.960 no
C(44) H(44B) 0.960 no
C(44) H(44C) 0.960 no
C(45) H(45A) 0.970 no
C(45) H(45B) 0.970 no
C(46) H(46A) 0.960 no
C(46) H(46B) 0.960 no
C(46) H(46C) 0.960 no
C(47) H(47A) 0.970 no
C(47) H(47B) 0.970 no
C(48) H(48A) 0.960 no
C(48) H(48B) 0.960 no
C(48) H(48C) 0.960 no
C(49) H(49A) 0.970 no
C(49) H(49B) 0.970 no
C(50) H(50A) 0.960 no
C(50) H(50B) 0.960 no
C(50) H(50C) 0.960 no
C(51) H(51A) 0.970 no
C(51) H(51B) 0.970 no
C(52) H(52A) 0.960 no
C(52) H(52B) 0.960 no
C(52) H(52C) 0.960 no
C(53) H(53A) 0.970 no
C(53) H(53B) 0.970 no
C(54) H(54A) 0.960 no
C(54) H(54B) 0.960 no
C(54) H(54C) 0.960 no
C(55) H(55A) 0.970 no
C(55) H(55B) 0.970 no
C(56) H(56A) 0.960 no
C(56) H(56B) 0.960 no
C(56) H(56C) 0.960 no
C(60) H(60A) 0.970 no
C(60) H(60B) 0.970 no
C(63) H(63) 0.930 no
C(66) H(66A) 0.970 no
C(66) H(66B) 0.970 no
C(69) H(69A) 0.970 no
C(69) H(69B) 0.970 no
C(70) H(70A) 0.960 no
C(70) H(70B) 0.960 no
C(70) H(70C) 0.960 no
C(71) H(71A) 0.970 no
C(71) H(71B) 0.970 no
C(72) H(72A) 0.960 no
C(72) H(72B) 0.960 no
C(72) H(72C) 0.960 no
C(73) H(73A) 0.970 no
C(73) H(73B) 0.970 no
C(74) H(74A) 0.960 no
C(74) H(74B) 0.960 no
C(74) H(74C) 0.960 no
C(75) H(75A) 0.970 no
C(75) H(75B) 0.970 no
C(76) H(76A) 0.960 no
C(76) H(76B) 0.960 no
C(76) H(76C) 0.960 no
C(77) H(77A) 0.970 no
C(77) H(77B) 0.970 no
C(78) H(78A) 0.960 no
C(78) H(78B) 0.960 no
C(78) H(78C) 0.960 no
C(79) H(79A) 0.970 no
C(79) H(79B) 0.970 no
C(80) H(80A) 0.960 no
C(80) H(80B) 0.960 no
C(80) H(80C) 0.960 no
C(81) H(81A) 0.970 no
C(81) H(81B) 0.970 no
C(82) H(82A) 0.960 no
C(82) H(82B) 0.960 no
C(82) H(82C) 0.960 no
C(83) H(83A) 0.970 no
C(83) H(83B) 0.970 no
C(84) H(84A) 0.960 no
C(84) H(84B) 0.960 no
C(84) H(84C) 0.960 no
C(88) H(88A) 0.970 no
C(88) H(88B) 0.970 no
C(91) H(91) 0.930 no
C(94) H(94A) 0.970 no
C(94) H(94B) 0.970 no
C(97) H(97A) 0.970 no
C(97) H(97B) 0.970 no
C(98) H(98A) 0.960 no
C(98) H(98B) 0.960 no
C(98) H(98C) 0.960 no
C(99) H(99A) 0.970 no
C(99) H(99B) 0.970 no
C(100) H(10A) 0.960 no
C(100) H(10B) 0.960 no
C(100) H(10C) 0.960 no
C(101) H(10D) 0.970 no
C(101) H(10E) 0.970 no
C(102) H(10F) 0.960 no
C(102) H(10G) 0.960 no
C(102) H(10H) 0.960 no
C(103) H(10I) 0.970 no
C(103) H(10J) 0.970 no
C(104) H(10K) 0.960 no
C(104) H(10L) 0.960 no
C(104) H(10M) 0.960 no
C(105) H(10N) 0.970 no
C(105) H(10O) 0.970 no
C(106) H(10P) 0.960 no
C(106) H(10Q) 0.960 no
C(106) H(10R) 0.960 no
C(107) H(10S) 0.970 no
C(107) H(10T) 0.970 no
C(108) H(10U) 0.960 no
C(108) H(10V) 0.960 no
C(108) H(10W) 0.960 no
C(109) H(10) 0.970 no
C(109) H(101) 0.970 no
C(110) H(11A) 0.960 no
C(110) H(11B) 0.960 no
C(110) H(11C) 0.960 no
C(111) H(11D) 0.970 no
C(111) H(11E) 0.970 no
C(112) H(11F) 0.960 no
C(112) H(11G) 0.960 no
C(112) H(11H) 0.960 no
C(117) H(29) 1.05(2) no
C(117) H(30) 1.00(2) no
B(1) H(1) 1.27(2) no
B(1) H(2) 1.16(2) no
B(1) H(5) 1.16(2) no
B(2) H(1) 1.232(19) no
B(2) H(2) 1.32(2) no
B(2) H(3) 1.11(2) no
B(3) H(6) 1.15(3) no
B(3) H(8) 1.17(2) no
B(3) H(9) 1.254(19) no
B(4) H(9) 1.26(2) no
B(4) H(12) 1.03(3) no
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
C(2) C(1) C(12) C(8) 2.3(2)
C(2) C(1) C(12) C(11) -178.12(18)
C(12) C(1) C(2) C(3) 174.08(18)
C(12) C(1) C(2) C(6) -4.3(2)
C(2) C(1) B(1) B(2) -96.2(2)
B(1) C(1) C(2) C(3) 2.6(3)
B(1) C(1) C(2) C(6) -175.86(18)
C(12) C(1) B(1) B(2) 92.8(2)
B(1) C(1) C(12) C(8) 173.66(19)
B(1) C(1) C(12) C(11) -6.7(3)
C(1) C(2) C(3) C(4) -166.27(19)
C(1) C(2) C(3) C(13) 74.8(2)
C(1) C(2) C(3) C(15) -48.2(2)
C(1) C(2) C(6) C(5) -179.88(17)
C(1) C(2) C(6) C(7) 3.1(2)
C(3) C(2) C(6) C(5) 1.4(2)
C(3) C(2) C(6) C(7) -175.64(17)
C(6) C(2) C(3) C(4) 12.3(2)
C(6) C(2) C(3) C(13) -106.6(2)
C(6) C(2) C(3) C(15) 130.33(19)
C(2) C(3) C(4) C(5) -21.4(2)
C(2) C(3) C(13) C(14) 167.2(2)
C(2) C(3) C(15) C(16) -45.6(2)
C(4) C(3) C(13) C(14) 54.3(3)
C(13) C(3) C(4) C(5) 96.9(2)
C(4) C(3) C(15) C(16) 67.8(2)
C(15) C(3) C(4) C(5) -141.88(19)
C(13) C(3) C(15) C(16) -169.6(2)
C(15) C(3) C(13) C(14) -67.4(3)
C(3) C(4) C(5) C(6) 22.0(2)
C(3) C(4) C(5) C(17) -96.3(2)
C(3) C(4) C(5) C(19) 142.62(19)
C(4) C(5) C(6) C(2) -14.5(2)
C(4) C(5) C(6) C(7) 162.4(2)
C(4) C(5) C(17) C(18) 175.9(2)
C(4) C(5) C(19) C(20) -62.0(3)
C(6) C(5) C(17) C(18) 64.5(3)
C(17) C(5) C(6) C(2) 101.8(2)
C(17) C(5) C(6) C(7) -81.3(2)
C(6) C(5) C(19) C(20) 51.3(3)
C(19) C(5) C(6) C(2) -133.9(2)
C(19) C(5) C(6) C(7) 42.9(3)
C(17) C(5) C(19) C(20) 176.9(2)
C(19) C(5) C(17) C(18) -61.8(3)
C(2) C(6) C(7) C(8) 0.5(2)
C(5) C(6) C(7) C(8) -176.14(19)
C(6) C(7) C(8) C(9) 177.27(19)
C(6) C(7) C(8) C(12) -2.6(3)
C(7) C(8) C(9) C(21) 69.7(2)
C(7) C(8) C(9) C(23) -50.6(3)
C(7) C(8) C(9) C(117) -170.6(2)
C(7) C(8) C(12) C(1) 1.1(2)
C(7) C(8) C(12) C(11) -178.56(18)
C(9) C(8) C(12) C(1) -178.73(18)
C(9) C(8) C(12) C(11) 1.6(2)
C(12) C(8) C(9) C(21) -110.4(2)
C(12) C(8) C(9) C(23) 129.3(2)
C(12) C(8) C(9) C(117) 9.2(2)
C(8) C(9) C(21) C(22) 176.0(2)
C(8) C(9) C(23) C(24) -52.3(3)
C(8) C(9) C(117) C(11) -16.4(2)
C(21) C(9) C(23) C(24) -172.6(2)
C(23) C(9) C(21) C(22) -62.5(3)
C(21) C(9) C(117) C(11) 100.4(2)
C(117) C(9) C(21) C(22) 63.6(3)
C(23) C(9) C(117) C(11) -135.4(2)
C(117) C(9) C(23) C(24) 61.1(3)
C(12) C(11) C(25) C(26) 177.0(2)
C(25) C(11) C(12) C(1) -74.2(2)
C(25) C(11) C(12) C(8) 105.4(2)
C(12) C(11) C(27) C(28) 46.0(3)
C(27) C(11) C(12) C(1) 49.5(2)
C(27) C(11) C(12) C(8) -130.9(2)
C(12) C(11) C(117) C(9) 17.4(2)
C(117) C(11) C(12) C(1) 168.8(2)
C(117) C(11) C(12) C(8) -11.6(2)
C(25) C(11) C(27) C(28) 169.4(2)
C(27) C(11) C(25) C(26) 50.4(3)
C(25) C(11) C(117) C(9) -98.7(2)
C(117) C(11) C(25) C(26) -71.1(3)
C(27) C(11) C(117) C(9) 140.0(2)
C(117) C(11) C(27) C(28) -68.9(3)
C(30) C(29) C(40) C(36) -5.7(3)
C(30) C(29) C(40) C(39) 173.9(2)
C(40) C(29) C(30) C(31) -179.1(2)
C(40) C(29) C(30) C(34) 1.7(3)
C(30) C(29) B(2) B(1) 23.8(4)
B(2) C(29) C(30) C(31) 5.6(4)
B(2) C(29) C(30) C(34) -173.6(2)
C(40) C(29) B(2) B(1) -151.4(2)
B(2) C(29) C(40) C(36) 170.1(2)
B(2) C(29) C(40) C(39) -10.3(3)
C(29) C(30) C(31) C(32) 167.6(2)
C(29) C(30) C(31) C(41) -76.1(3)
C(29) C(30) C(31) C(43) 49.7(3)
C(29) C(30) C(34) C(33) -178.4(2)
C(29) C(30) C(34) C(35) 2.9(3)
C(31) C(30) C(34) C(33) 2.2(2)
C(31) C(30) C(34) C(35) -176.5(2)
C(34) C(30) C(31) C(32) -13.1(2)
C(34) C(30) C(31) C(41) 103.2(2)
C(34) C(30) C(31) C(43) -131.0(2)
C(30) C(31) C(32) C(33) 19.4(2)
C(30) C(31) C(41) C(42) 169.3(2)
C(30) C(31) C(43) C(44) 38.0(3)
C(32) C(31) C(41) C(42) -79.2(2)
C(41) C(31) C(32) C(33) -96.7(2)
C(32) C(31) C(43) C(44) -76.0(2)
C(43) C(31) C(32) C(33) 141.45(18)
C(41) C(31) C(43) C(44) 163.0(2)
C(43) C(31) C(41) C(42) 41.3(3)
C(31) C(32) C(33) C(34) -17.9(2)
C(31) C(32) C(33) C(45) 99.5(2)
C(31) C(32) C(33) C(47) -136.5(2)
C(32) C(33) C(34) C(30) 9.9(2)
C(32) C(33) C(34) C(35) -171.5(2)
C(32) C(33) C(45) C(46) 73.0(3)
C(32) C(33) C(47) C(48) 64.6(2)
C(34) C(33) C(45) C(46) -174.4(2)
C(45) C(33) C(34) C(30) -110.7(2)
C(45) C(33) C(34) C(35) 68.0(2)
C(34) C(33) C(47) C(48) -48.1(2)
C(47) C(33) C(34) C(30) 129.4(2)
C(47) C(33) C(34) C(35) -52.0(3)
C(45) C(33) C(47) C(48) -168.5(2)
C(47) C(33) C(45) C(46) -53.0(2)
C(30) C(34) C(35) C(36) -3.4(3)
C(33) C(34) C(35) C(36) 178.0(2)
C(34) C(35) C(36) C(37) 178.3(2)
C(34) C(35) C(36) C(40) -0.8(3)
C(35) C(36) C(37) C(38) 161.9(2)
C(35) C(36) C(37) C(49) -81.2(3)
C(35) C(36) C(37) C(51) 42.5(3)
C(35) C(36) C(40) C(29) 5.5(3)
C(35) C(36) C(40) C(39) -174.2(2)
C(37) C(36) C(40) C(29) -173.7(2)
C(37) C(36) C(40) C(39) 6.6(2)
C(40) C(36) C(37) C(38) -19.0(2)
C(40) C(36) C(37) C(49) 97.9(2)
C(40) C(36) C(37) C(51) -138.4(2)
C(36) C(37) C(38) C(39) 24.0(2)
C(36) C(37) C(49) C(50) 61.6(2)
C(36) C(37) C(51) C(52) 177.0(2)
C(38) C(37) C(49) C(50) 172.10(18)
C(49) C(37) C(38) C(39) -92.0(2)
C(38) C(37) C(51) C(52) 64.3(3)
C(51) C(37) C(38) C(39) 143.4(2)
C(49) C(37) C(51) C(52) -60.1(3)
C(51) C(37) C(49) C(50) -62.7(2)
C(37) C(38) C(39) C(40) -20.7(2)
C(37) C(38) C(39) C(53) 97.9(2)
C(37) C(38) C(39) C(55) -141.7(2)
C(38) C(39) C(40) C(29) -170.9(2)
C(38) C(39) C(40) C(36) 8.7(2)
C(38) C(39) C(53) C(54) 57.4(3)
C(38) C(39) C(55) C(56) 74.3(2)
C(40) C(39) C(53) C(54) 170.6(2)
C(53) C(39) C(40) C(29) 69.7(3)
C(53) C(39) C(40) C(36) -110.6(2)
C(40) C(39) C(55) C(56) -38.5(2)
C(55) C(39) C(40) C(29) -54.5(3)
C(55) C(39) C(40) C(36) 125.1(2)
C(53) C(39) C(55) C(56) -163.7(2)
C(55) C(39) C(53) C(54) -62.2(2)
C(58) C(57) C(68) C(64) -3.2(3)
C(58) C(57) C(68) C(67) 168.3(2)
C(68) C(57) C(58) C(59) -174.1(2)
C(68) C(57) C(58) C(62) 4.7(3)
C(58) C(57) B(3) B(4) 108.2(2)
B(3) C(57) C(58) C(59) 1.5(3)
B(3) C(57) C(58) C(62) -179.7(2)
C(68) C(57) B(3) B(4) -76.5(3)
B(3) C(57) C(68) C(64) -178.5(2)
B(3) C(57) C(68) C(67) -7.1(3)
C(57) C(58) C(59) C(60) 167.2(2)
C(57) C(58) C(59) C(69) 49.4(3)
C(57) C(58) C(59) C(71) -73.7(3)
C(57) C(58) C(62) C(61) 179.0(2)
C(57) C(58) C(62) C(63) -2.3(3)
C(59) C(58) C(62) C(61) -1.9(2)
C(59) C(58) C(62) C(63) 176.8(2)
C(62) C(58) C(59) C(60) -11.7(2)
C(62) C(58) C(59) C(69) -129.5(2)
C(62) C(58) C(59) C(71) 107.4(2)
C(58) C(59) C(60) C(61) 21.1(2)
C(58) C(59) C(69) C(70) 44.0(2)
C(58) C(59) C(71) C(72) -171.3(2)
C(60) C(59) C(69) C(70) -69.5(2)
C(69) C(59) C(60) C(61) 143.0(2)
C(60) C(59) C(71) C(72) -58.6(3)
C(71) C(59) C(60) C(61) -96.7(2)
C(69) C(59) C(71) C(72) 61.9(2)
C(71) C(59) C(69) C(70) 168.05(19)
C(59) C(60) C(61) C(62) -22.0(2)
C(59) C(60) C(61) C(73) -142.2(2)
C(59) C(60) C(61) C(75) 96.1(2)
C(60) C(61) C(62) C(58) 14.8(2)
C(60) C(61) C(62) C(63) -163.8(2)
C(60) C(61) C(73) C(74) 61.3(3)
C(60) C(61) C(75) C(76) -172.81(19)
C(62) C(61) C(73) C(74) -52.0(3)
C(73) C(61) C(62) C(58) 134.5(2)
C(73) C(61) C(62) C(63) -44.1(3)
C(62) C(61) C(75) C(76) -61.3(2)
C(75) C(61) C(62) C(58) -102.2(2)
C(75) C(61) C(62) C(63) 79.2(3)
C(73) C(61) C(75) C(76) 63.9(2)
C(75) C(61) C(73) C(74) -176.6(2)
C(58) C(62) C(63) C(64) -1.9(3)
C(61) C(62) C(63) C(64) 176.6(2)
C(62) C(63) C(64) C(65) -172.7(2)
C(62) C(63) C(64) C(68) 3.5(3)
C(63) C(64) C(65) C(66) 172.0(2)
C(63) C(64) C(65) C(77) 51.9(3)
C(63) C(64) C(65) C(79) -68.6(2)
C(63) C(64) C(68) C(57) -0.9(3)
C(63) C(64) C(68) C(67) -173.8(2)
C(65) C(64) C(68) C(57) 175.7(2)
C(65) C(64) C(68) C(67) 2.8(2)
C(68) C(64) C(65) C(66) -4.5(2)
C(68) C(64) C(65) C(77) -124.6(2)
C(68) C(64) C(65) C(79) 114.9(2)
C(64) C(65) C(66) C(67) 4.3(2)
C(64) C(65) C(77) C(78) 54.4(3)
C(64) C(65) C(79) C(80) -175.3(2)
C(66) C(65) C(77) C(78) -59.5(3)
C(77) C(65) C(66) C(67) 123.1(2)
C(66) C(65) C(79) C(80) -62.0(3)
C(79) C(65) C(66) C(67) -113.4(2)
C(77) C(65) C(79) C(80) 63.4(2)
C(79) C(65) C(77) C(78) 175.3(2)
C(65) C(66) C(67) C(68) -2.9(2)
C(65) C(66) C(67) C(81) -118.4(2)
C(65) C(66) C(67) C(83) 120.9(2)
C(66) C(67) C(68) C(57) -172.0(2)
C(66) C(67) C(68) C(64) 0.2(2)
C(66) C(67) C(81) C(82) -66.4(3)
C(66) C(67) C(83) C(84) -66.9(2)
C(68) C(67) C(81) C(82) -178.3(2)
C(81) C(67) C(68) C(57) -55.5(3)
C(81) C(67) C(68) C(64) 116.7(2)
C(68) C(67) C(83) C(84) 49.0(3)
C(83) C(67) C(68) C(57) 68.5(3)
C(83) C(67) C(68) C(64) -119.3(2)
C(81) C(67) C(83) C(84) 172.3(2)
C(83) C(67) C(81) C(82) 54.1(3)
C(86) C(85) C(96) C(92) -3.2(3)
C(86) C(85) C(96) C(95) 177.8(2)
C(96) C(85) C(86) C(87) -174.4(2)
C(96) C(85) C(86) C(90) 6.7(2)
C(86) C(85) B(4) B(3) 137.3(3)
B(4) C(85) C(86) C(87) 6.2(3)
B(4) C(85) C(86) C(90) -172.8(2)
C(96) C(85) B(4) B(3) -42.1(4)
B(4) C(85) C(96) C(92) 176.2(2)
B(4) C(85) C(96) C(95) -2.9(3)
C(85) C(86) C(87) C(88) 173.6(2)
C(85) C(86) C(87) C(97) -67.4(3)
C(85) C(86) C(87) C(99) 56.1(2)
C(85) C(86) C(90) C(89) 173.57(18)
C(85) C(86) C(90) C(91) -5.8(3)
C(87) C(86) C(90) C(89) -5.5(2)
C(87) C(86) C(90) C(91) 175.14(19)
C(90) C(86) C(87) C(88) -7.4(2)
C(90) C(86) C(87) C(97) 111.6(2)
C(90) C(86) C(87) C(99) -124.8(2)
C(86) C(87) C(88) C(89) 17.5(2)
C(86) C(87) C(97) C(98) -172.5(2)
C(86) C(87) C(99) C(100) 40.2(3)
C(88) C(87) C(97) C(98) -59.2(3)
C(97) C(87) C(88) C(89) -100.7(2)
C(88) C(87) C(99) C(100) -73.7(3)
C(99) C(87) C(88) C(89) 139.2(2)
C(97) C(87) C(99) C(100) 164.5(2)
C(99) C(87) C(97) C(98) 60.7(3)
C(87) C(88) C(89) C(90) -20.3(2)
C(87) C(88) C(89) C(101) 96.2(2)
C(87) C(88) C(89) C(103) -142.0(2)
C(88) C(89) C(90) C(86) 16.0(2)
C(88) C(89) C(90) C(91) -164.8(2)
C(88) C(89) C(101) C(102) -173.4(2)
C(88) C(89) C(103) C(104) 59.6(3)
C(90) C(89) C(101) C(102) -62.5(3)
C(101) C(89) C(90) C(86) -100.2(2)
C(101) C(89) C(90) C(91) 79.1(2)
C(90) C(89) C(103) C(104) -54.9(3)
C(103) C(89) C(90) C(86) 136.7(2)
C(103) C(89) C(90) C(91) -44.0(3)
C(101) C(89) C(103) C(104) -178.4(2)
C(103) C(89) C(101) C(102) 63.0(3)
C(86) C(90) C(91) C(92) 0.9(3)
C(89) C(90) C(91) C(92) -178.3(2)
C(90) C(91) C(92) C(93) -178.4(2)
C(90) C(91) C(92) C(96) 2.7(3)
C(91) C(92) C(93) C(94) 170.1(2)
C(91) C(92) C(93) C(105) -69.8(2)
C(91) C(92) C(93) C(107) 50.6(3)
C(91) C(92) C(96) C(85) -1.4(3)
C(91) C(92) C(96) C(95) 177.8(2)
C(93) C(92) C(96) C(85) 179.53(19)
C(93) C(92) C(96) C(95) -1.2(2)
C(96) C(92) C(93) C(94) -10.9(2)
C(96) C(92) C(93) C(105) 109.2(2)
C(96) C(92) C(93) C(107) -130.4(2)
C(92) C(93) C(94) C(95) 18.8(2)
C(92) C(93) C(105) C(106) -176.5(2)
C(92) C(93) C(107) C(108) 50.3(3)
C(94) C(93) C(105) C(106) -63.8(3)
C(105) C(93) C(94) C(95) -98.4(2)
C(94) C(93) C(107) C(108) -63.2(3)
C(107) C(93) C(94) C(95) 138.4(2)
C(105) C(93) C(107) C(108) 170.9(2)
C(107) C(93) C(105) C(106) 61.1(3)
C(93) C(94) C(95) C(96) -19.7(2)
C(93) C(94) C(95) C(109) 96.4(2)
C(93) C(94) C(95) C(111) -141.9(2)
C(94) C(95) C(96) C(85) -168.1(2)
C(94) C(95) C(96) C(92) 12.8(2)
C(94) C(95) C(109) C(110) 74.2(3)
C(94) C(95) C(111) C(112) 71.6(3)
C(96) C(95) C(109) C(110) -174.0(3)
C(109) C(95) C(96) C(85) 75.7(3)
C(109) C(95) C(96) C(92) -103.5(2)
C(96) C(95) C(111) C(112) -43.1(3)
C(111) C(95) C(96) C(85) -49.6(3)
C(111) C(95) C(96) C(92) 131.2(2)
C(109) C(95) C(111) C(112) -167.5(2)
C(111) C(95) C(109) C(110) -46.6(3)
C(1) B(1) B(2) C(29) 169.0(2)
C(57) B(3) B(4) C(85) -171.4(2)
