#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:59:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178415 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023662.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_4023662
loop_
_publ_author_name
'Wen Huang'
'Pengzhi Zheng'
'Zhengxing Zhang'
'Ruiting Liu'
'Zhenxia Chen'
'Xigeng Zhou'
_publ_section_title
;
 Controllable One-Step Synthesis of Spirocycles, Polycycles,
 and Di- and Tetrahydronaphthalenes from Aryl-Substituted
 Propargylic Alcohols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6845
_journal_page_last               6848
_journal_paper_doi               10.1021/jo801210n
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.136(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.174(4)
_cell_length_b                   32.664(10)
_cell_length_c                   16.865(5)
_cell_measurement_reflns_used    785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.584
_cell_measurement_theta_min      2.527
_cell_volume                     7461(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34336
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         14578
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                5702
_reflns_number_total             14578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801210n_si_003.cif
_cod_data_source_block           f71225a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.5961(2) 0.37024(11) 0.4498(2) 0.1152(12) Uani 1 1 d . . .
O2 O 0.48304(18) 0.40784(9) 0.48068(17) 0.0901(9) Uani 1 1 d . . .
O3 O 0.5900(2) 0.47538(10) 0.62410(17) 0.0890(9) Uani 1 1 d . . .
O4 O 0.61512(19) 0.40913(9) 0.65707(16) 0.0806(8) Uani 1 1 d . . .
C1 C 0.6466(2) 0.42973(12) 0.5351(2) 0.0605(10) Uani 1 1 d . . .
C2 C 0.7489(3) 0.41209(12) 0.5631(2) 0.0596(10) Uani 1 1 d D . .
H2A H 0.752(2) 0.3835(6) 0.570(2) 0.071 Uiso 1 1 d D . .
C3 C 0.8304(2) 0.43439(12) 0.5710(2) 0.0582(10) Uani 1 1 d . . .
C4 C 0.8225(3) 0.47817(12) 0.5501(2) 0.0604(10) Uani 1 1 d . . .
C5 C 0.9035(3) 0.50391(14) 0.5722(2) 0.0747(12) Uani 1 1 d . . .
H5A H 0.9652 0.4933 0.6004 0.090 Uiso 1 1 calc R . .
C6 C 0.8942(4) 0.54485(16) 0.5530(3) 0.0962(14) Uani 1 1 d . . .
H6A H 0.9494 0.5618 0.5679 0.115 Uiso 1 1 calc R . .
C7 C 0.8044(4) 0.56066(16) 0.5123(3) 0.1062(16) Uani 1 1 d . . .
H7A H 0.7979 0.5884 0.4998 0.127 Uiso 1 1 calc R . .
C8 C 0.7227(3) 0.53543(16) 0.4896(3) 0.0900(14) Uani 1 1 d . . .
H8A H 0.6615 0.5464 0.4616 0.108 Uiso 1 1 calc R . .
C9 C 0.7303(3) 0.49418(14) 0.5077(2) 0.0685(11) Uani 1 1 d . . .
C10 C 0.6436(3) 0.46633(13) 0.4783(2) 0.0729(11) Uani 1 1 d . . .
H10A H 0.6404 0.4564 0.4234 0.087 Uiso 1 1 calc R . .
H10B H 0.5838 0.4818 0.4737 0.087 Uiso 1 1 calc R . .
C11 C 0.5744(3) 0.39817(14) 0.4846(2) 0.0725(12) Uani 1 1 d . . .
C12 C 0.4023(3) 0.38315(15) 0.4272(3) 0.0972(15) Uani 1 1 d . . .
H12A H 0.4256 0.3560 0.4194 0.117 Uiso 1 1 calc R . .
H12B H 0.3488 0.3806 0.4518 0.117 Uiso 1 1 calc R . .
C13 C 0.3692(4) 0.40470(19) 0.3484(4) 0.168(3) Uani 1 1 d . . .
H13A H 0.3161 0.3898 0.3111 0.252 Uiso 1 1 calc R . .
H13B H 0.4229 0.4070 0.3250 0.252 Uiso 1 1 calc R . .
H13C H 0.3465 0.4315 0.3573 0.252 Uiso 1 1 calc R . .
C14 C 0.6134(3) 0.44162(15) 0.6101(2) 0.0659(11) Uani 1 1 d . . .
C15 C 0.5790(4) 0.41360(16) 0.7282(3) 0.1076(17) Uani 1 1 d . . .
H15A H 0.6268 0.4018 0.7763 0.129 Uiso 1 1 calc R . .
H15B H 0.5734 0.4425 0.7391 0.129 Uiso 1 1 calc R . .
C16 C 0.4927(5) 0.3960(2) 0.7187(4) 0.223(5) Uani 1 1 d . . .
H16A H 0.4727 0.4000 0.7678 0.335 Uiso 1 1 calc R . .
H16B H 0.4979 0.3672 0.7093 0.335 Uiso 1 1 calc R . .
H16C H 0.4445 0.4080 0.6720 0.335 Uiso 1 1 calc R . .
C17 C 0.9296(2) 0.41563(12) 0.5969(2) 0.0629(10) Uani 1 1 d . . .
H17A H 0.9709 0.4230 0.5655 0.075 Uiso 1 1 calc R . .
C18 C 0.9680(2) 0.38974(11) 0.6586(2) 0.0573(9) Uani 1 1 d . . .
C19 C 1.0686(2) 0.37199(11) 0.6718(2) 0.0563(9) Uani 1 1 d . . .
C20 C 1.1283(3) 0.36365(11) 0.7512(2) 0.0684(10) Uani 1 1 d . . .
H20A H 1.1052 0.3693 0.7963 0.082 Uiso 1 1 calc R . .
C21 C 1.2206(3) 0.34725(13) 0.7648(3) 0.0823(12) Uani 1 1 d . . .
H21A H 1.2595 0.3423 0.8188 0.099 Uiso 1 1 calc R . .
C22 C 1.2564(3) 0.33807(13) 0.7002(4) 0.0926(15) Uani 1 1 d . . .
H22A H 1.3188 0.3267 0.7097 0.111 Uiso 1 1 calc R . .
C23 C 1.1983(3) 0.34599(14) 0.6205(3) 0.0929(14) Uani 1 1 d . . .
H23A H 1.2217 0.3399 0.5758 0.112 Uiso 1 1 calc R . .
C24 C 1.1051(3) 0.36295(12) 0.6067(3) 0.0760(12) Uani 1 1 d . . .
H24A H 1.0667 0.3683 0.5526 0.091 Uiso 1 1 calc R . .
C25 C 0.9175(2) 0.37728(13) 0.7209(2) 0.0568(9) Uani 1 1 d . . .
C26 C 0.9053(3) 0.33656(14) 0.7352(2) 0.0722(11) Uani 1 1 d . . .
H26A H 0.9257 0.3170 0.7037 0.087 Uiso 1 1 calc R . .
C27 C 0.8636(3) 0.32405(17) 0.7951(3) 0.0946(15) Uani 1 1 d . . .
H27A H 0.8545 0.2963 0.8032 0.114 Uiso 1 1 calc R . .
C28 C 0.8359(3) 0.3524(2) 0.8422(3) 0.108(2) Uani 1 1 d . . .
H28A H 0.8088 0.3441 0.8835 0.130 Uiso 1 1 calc R . .
C29 C 0.8475(3) 0.39318(19) 0.8298(3) 0.0953(16) Uani 1 1 d . . .
H29A H 0.8279 0.4125 0.8623 0.114 Uiso 1 1 calc R . .
C30 C 0.8885(3) 0.40585(14) 0.7688(2) 0.0766(12) Uani 1 1 d . . .
H30A H 0.8964 0.4336 0.7603 0.092 Uiso 1 1 calc R . .
O5 O 0.5903(2) 0.81170(10) -0.07571(18) 0.0964(10) Uani 1 1 d . . .
O6 O 0.47311(18) 0.77285(9) -0.05255(18) 0.0925(9) Uani 1 1 d . . .
O7 O 0.58412(19) 0.70807(10) 0.10363(16) 0.0832(8) Uani 1 1 d . . .
O8 O 0.6040(2) 0.77526(9) 0.12773(16) 0.0820(8) Uani 1 1 d . . .
C31 C 0.6360(2) 0.75105(11) 0.0078(2) 0.0539(9) Uani 1 1 d . . .
C32 C 0.7398(3) 0.76712(12) 0.0324(2) 0.0563(9) Uani 1 1 d D . .
H32A H 0.748(2) 0.7947(6) 0.0473(19) 0.068 Uiso 1 1 d D . .
C33 C 0.8187(2) 0.74321(12) 0.0392(2) 0.0560(9) Uani 1 1 d . . .
C34 C 0.8066(2) 0.69927(12) 0.02169(19) 0.0565(9) Uani 1 1 d . . .
C35 C 0.8852(3) 0.67217(14) 0.0436(2) 0.0693(11) Uani 1 1 d . . .
H35A H 0.9480 0.6819 0.0711 0.083 Uiso 1 1 calc R . .
C36 C 0.8720(3) 0.63131(15) 0.0256(3) 0.0848(13) Uani 1 1 d . . .
H36A H 0.9259 0.6136 0.0396 0.102 Uiso 1 1 calc R . .
C37 C 0.7800(4) 0.61658(14) -0.0130(3) 0.0956(14) Uani 1 1 d . . .
H37A H 0.7707 0.5888 -0.0251 0.115 Uiso 1 1 calc R . .
C38 C 0.7007(3) 0.64302(14) -0.0341(3) 0.0792(12) Uani 1 1 d . . .
H38A H 0.6379 0.6327 -0.0600 0.095 Uiso 1 1 calc R . .
C39 C 0.7121(3) 0.68405(12) -0.0178(2) 0.0590(10) Uani 1 1 d . . .
C40 C 0.6279(2) 0.71318(12) -0.0465(2) 0.0655(10) Uani 1 1 d . . .
H40A H 0.5673 0.6989 -0.0484 0.079 Uiso 1 1 calc R . .
H40B H 0.6232 0.7218 -0.1025 0.079 Uiso 1 1 calc R . .
C41 C 0.5658(3) 0.78285(14) -0.0439(2) 0.0665(11) Uani 1 1 d . . .
C42 C 0.3969(3) 0.79851(16) -0.1085(3) 0.1104(17) Uani 1 1 d . . .
H42A H 0.3365 0.7977 -0.0926 0.132 Uiso 1 1 calc R . .
H42B H 0.4191 0.8267 -0.1064 0.132 Uiso 1 1 calc R . .
C43 C 0.3800(5) 0.7823(2) -0.1905(5) 0.233(5) Uani 1 1 d . . .
H43A H 0.3304 0.7983 -0.2291 0.350 Uiso 1 1 calc R . .
H43B H 0.3580 0.7544 -0.1917 0.350 Uiso 1 1 calc R . .
H43C H 0.4402 0.7833 -0.2055 0.350 Uiso 1 1 calc R . .
C44 C 0.6041(2) 0.74157(14) 0.0847(2) 0.0605(10) Uani 1 1 d . . .
C45 C 0.5703(4) 0.77113(16) 0.2005(3) 0.1118(18) Uani 1 1 d . . .
H45A H 0.5289 0.7470 0.1943 0.134 Uiso 1 1 calc R . .
H45B H 0.6271 0.7670 0.2487 0.134 Uiso 1 1 calc R . .
C46 C 0.5215(6) 0.8023(3) 0.2135(4) 0.273(6) Uani 1 1 d . . .
H46A H 0.5014 0.7977 0.2623 0.409 Uiso 1 1 calc R . .
H46B H 0.4642 0.8062 0.1666 0.409 Uiso 1 1 calc R . .
H46C H 0.5625 0.8262 0.2211 0.409 Uiso 1 1 calc R . .
C47 C 0.9189(2) 0.76062(12) 0.0615(2) 0.0660(11) Uani 1 1 d . . .
H47A H 0.9561 0.7542 0.0260 0.079 Uiso 1 1 calc R . .
C48 C 0.9630(2) 0.78428(11) 0.1259(2) 0.0560(9) Uani 1 1 d . . .
C49 C 0.9161(2) 0.79428(12) 0.1919(2) 0.0559(9) Uani 1 1 d . . .
C50 C 0.9051(2) 0.83475(13) 0.2120(2) 0.0679(10) Uani 1 1 d . . .
H50A H 0.9265 0.8555 0.1838 0.081 Uiso 1 1 calc R . .
C51 C 0.8627(3) 0.84452(16) 0.2735(3) 0.0837(13) Uani 1 1 d . . .
H51A H 0.8537 0.8717 0.2858 0.100 Uiso 1 1 calc R . .
C52 C 0.8343(3) 0.8137(2) 0.3160(3) 0.0938(16) Uani 1 1 d . . .
H52A H 0.8071 0.8202 0.3584 0.113 Uiso 1 1 calc R . .
C53 C 0.8446(3) 0.77370(19) 0.2981(3) 0.0925(15) Uani 1 1 d . . .
H53A H 0.8241 0.7531 0.3274 0.111 Uiso 1 1 calc R . .
C54 C 0.8860(3) 0.76382(13) 0.2357(2) 0.0706(11) Uani 1 1 d . . .
H54A H 0.8935 0.7365 0.2232 0.085 Uiso 1 1 calc R . .
C55 C 1.0623(2) 0.80173(11) 0.1364(2) 0.0591(9) Uani 1 1 d . . .
C56 C 1.1298(3) 0.80456(11) 0.2142(2) 0.0675(11) Uani 1 1 d . . .
H56A H 1.1119 0.7955 0.2601 0.081 Uiso 1 1 calc R . .
C57 C 1.2225(3) 0.82029(14) 0.2258(3) 0.0893(14) Uani 1 1 d . . .
H57A H 1.2666 0.8217 0.2789 0.107 Uiso 1 1 calc R . .
C58 C 1.2501(3) 0.83383(14) 0.1597(4) 0.0970(16) Uani 1 1 d . . .
H58A H 1.3130 0.8444 0.1675 0.116 Uiso 1 1 calc R . .
C59 C 1.1850(4) 0.83177(14) 0.0821(3) 0.0931(14) Uani 1 1 d . . .
H59A H 1.2034 0.8413 0.0368 0.112 Uiso 1 1 calc R . .
C60 C 1.0920(3) 0.81558(12) 0.0702(3) 0.0787(12) Uani 1 1 d . . .
H60A H 1.0486 0.8140 0.0168 0.094 Uiso 1 1 calc R . .
O9 O 0.42265(19) 0.64004(10) 0.87425(17) 0.0850(9) Uani 1 1 d . . .
O10 O 0.40505(19) 0.57228(9) 0.86463(17) 0.0832(8) Uani 1 1 d . . .
O11 O 0.42081(19) 0.54879(10) 1.07878(17) 0.0894(9) Uani 1 1 d . . .
O12 O 0.53411(18) 0.58506(10) 1.04196(18) 0.1013(10) Uani 1 1 d . . .
C61 C 0.3697(2) 0.60283(12) 0.9781(2) 0.0597(10) Uani 1 1 d . . .
C62 C 0.2674(3) 0.58474(12) 0.9551(2) 0.0581(9) Uani 1 1 d D . .
H62A H 0.268(2) 0.5564(6) 0.951(2) 0.070 Uiso 1 1 d D . .
C63 C 0.1859(2) 0.60773(11) 0.94103(19) 0.0544(9) Uani 1 1 d . . .
C64 C 0.1928(2) 0.65234(11) 0.9502(2) 0.0539(9) Uani 1 1 d . . .
C65 C 0.1106(3) 0.67738(13) 0.9240(2) 0.0659(11) Uani 1 1 d . . .
H65A H 0.0492 0.6657 0.8990 0.079 Uiso 1 1 calc R . .
C66 C 0.1179(3) 0.71921(14) 0.9343(3) 0.0842(13) Uani 1 1 d . . .
H66A H 0.0619 0.7356 0.9166 0.101 Uiso 1 1 calc R . .
C67 C 0.2079(4) 0.73642(14) 0.9707(3) 0.0965(15) Uani 1 1 d . . .
H67A H 0.2133 0.7646 0.9779 0.116 Uiso 1 1 calc R . .
C68 C 0.2911(3) 0.71215(14) 0.9968(3) 0.0846(13) Uani 1 1 d . . .
H68A H 0.3524 0.7242 1.0204 0.102 Uiso 1 1 calc R . .
C69 C 0.2842(3) 0.67048(13) 0.9882(2) 0.0607(10) Uani 1 1 d . . .
C70 C 0.3725(2) 0.64364(12) 1.0232(2) 0.0675(11) Uani 1 1 d . . .
H70A H 0.3783 0.6381 1.0809 0.081 Uiso 1 1 calc R . .
H70B H 0.4311 0.6585 1.0216 0.081 Uiso 1 1 calc R . .
C71 C 0.4020(2) 0.60798(15) 0.9000(2) 0.0655(11) Uani 1 1 d . . .
C72 C 0.4395(4) 0.57188(16) 0.7919(3) 0.1017(16) Uani 1 1 d . . .
H72A H 0.3871 0.5810 0.7439 0.122 Uiso 1 1 calc R . .
H72B H 0.4948 0.5905 0.7999 0.122 Uiso 1 1 calc R . .
C73 C 0.4690(5) 0.53208(18) 0.7780(3) 0.149(3) Uani 1 1 d . . .
H73A H 0.4917 0.5320 0.7297 0.224 Uiso 1 1 calc R . .
H73B H 0.4139 0.5138 0.7695 0.224 Uiso 1 1 calc R . .
H73C H 0.5214 0.5233 0.8253 0.224 Uiso 1 1 calc R . .
C74 C 0.4419(3) 0.57472(13) 1.0373(2) 0.0677(11) Uani 1 1 d . . .
C75 C 0.6177(3) 0.56342(16) 1.1032(3) 0.1024(15) Uani 1 1 d . . .
H75A H 0.6755 0.5809 1.1203 0.123 Uiso 1 1 calc R . .
H75B H 0.5992 0.5553 1.1519 0.123 Uiso 1 1 calc R . .
C76 C 0.6361(4) 0.52889(17) 1.0601(3) 0.1202(18) Uani 1 1 d . . .
H76A H 0.6893 0.5133 1.0957 0.180 Uiso 1 1 calc R . .
H76B H 0.6538 0.5376 1.0120 0.180 Uiso 1 1 calc R . .
H76C H 0.5778 0.5122 1.0432 0.180 Uiso 1 1 calc R . .
C77 C 0.0877(2) 0.58822(11) 0.9210(2) 0.0613(10) Uani 1 1 d . . .
H77A H 0.0479 0.5970 0.9528 0.074 Uiso 1 1 calc R . .
C78 C 0.0478(2) 0.56009(11) 0.8646(2) 0.0558(9) Uani 1 1 d . . .
C79 C -0.0492(2) 0.54127(10) 0.8613(2) 0.0583(9) Uani 1 1 d . . .
C80 C -0.0730(3) 0.53265(11) 0.9334(3) 0.0701(11) Uani 1 1 d . . .
H80A H -0.0286 0.5393 0.9844 0.084 Uiso 1 1 calc R . .
C81 C -0.1618(3) 0.51437(13) 0.9308(3) 0.0922(14) Uani 1 1 d . . .
H81A H -0.1755 0.5081 0.9800 0.111 Uiso 1 1 calc R . .
C82 C -0.2286(3) 0.50553(14) 0.8575(4) 0.0992(16) Uani 1 1 d . . .
H82A H -0.2886 0.4935 0.8562 0.119 Uiso 1 1 calc R . .
C83 C -0.2079(3) 0.51430(13) 0.7853(3) 0.0933(14) Uani 1 1 d . . .
H83A H -0.2542 0.5085 0.7347 0.112 Uiso 1 1 calc R . .
C84 C -0.1180(3) 0.53182(12) 0.7867(3) 0.0741(11) Uani 1 1 d . . .
H84A H -0.1041 0.5372 0.7372 0.089 Uiso 1 1 calc R . .
C85 C 0.0948(2) 0.54484(12) 0.8021(2) 0.0573(9) Uani 1 1 d . . .
C86 C 0.1050(2) 0.50351(13) 0.7909(2) 0.0680(11) Uani 1 1 d . . .
H86A H 0.0837 0.4850 0.8239 0.082 Uiso 1 1 calc R . .
C87 C 0.1464(3) 0.48892(15) 0.7314(3) 0.0866(13) Uani 1 1 d . . .
H87A H 0.1546 0.4609 0.7258 0.104 Uiso 1 1 calc R . .
C88 C 0.1745(3) 0.5157(2) 0.6816(3) 0.1020(17) Uani 1 1 d . . .
H88A H 0.2013 0.5061 0.6410 0.122 Uiso 1 1 calc R . .
C89 C 0.1640(3) 0.55678(18) 0.6904(3) 0.0974(15) Uani 1 1 d . . .
H89A H 0.1834 0.5749 0.6557 0.117 Uiso 1 1 calc R . .
C90 C 0.1244(3) 0.57165(13) 0.7508(2) 0.0740(11) Uani 1 1 d . . .
H90A H 0.1177 0.5997 0.7568 0.089 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
C11 O2 C12 118.4(3) . . ?
C14 O4 C15 117.9(3) . . ?
C2 C1 C11 110.1(3) . . ?
C2 C1 C14 110.0(3) . . ?
C11 C1 C14 108.4(3) . . ?
C2 C1 C10 110.1(3) . . ?
C11 C1 C10 106.8(3) . . ?
C14 C1 C10 111.3(3) . . ?
C3 C2 C1 123.2(4) . . ?
C3 C2 H2A 122(2) . . ?
C1 C2 H2A 115(2) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C17 121.4(4) . . ?
C4 C3 C17 118.3(3) . . ?
C5 C4 C9 119.3(4) . . ?
C5 C4 C3 121.9(3) . . ?
C9 C4 C3 118.8(4) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 119.9(5) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C4 118.7(4) . . ?
C8 C9 C10 121.3(4) . . ?
C4 C9 C10 119.9(4) . . ?
C9 C10 C1 113.7(3) . . ?
C9 C10 H10A 108.8 . . ?
C1 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O1 C11 O2 124.1(4) . . ?
O1 C11 C1 125.0(4) . . ?
O2 C11 C1 110.8(3) . . ?
C13 C12 O2 106.1(4) . . ?
C13 C12 H12A 110.5 . . ?
O2 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
O2 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O4 125.5(4) . . ?
O3 C14 C1 124.8(4) . . ?
O4 C14 C1 109.7(4) . . ?
C16 C15 O4 113.5(4) . . ?
C16 C15 H15A 108.9 . . ?
O4 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
O4 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C3 129.2(3) . . ?
C18 C17 H17A 115.4 . . ?
C3 C17 H17A 115.4 . . ?
C17 C18 C25 123.7(3) . . ?
C17 C18 C19 121.1(3) . . ?
C25 C18 C19 115.2(3) . . ?
C24 C19 C20 117.6(3) . . ?
C24 C19 C18 122.1(3) . . ?
C20 C19 C18 120.3(3) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C26 C25 C30 118.7(4) . . ?
C26 C25 C18 120.0(3) . . ?
C30 C25 C18 121.2(4) . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C25 C30 C29 119.8(4) . . ?
C25 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C41 O6 C42 116.7(3) . . ?
C44 O8 C45 116.3(3) . . ?
C32 C31 C41 110.0(3) . . ?
C32 C31 C40 110.2(3) . . ?
C41 C31 C40 106.9(3) . . ?
C32 C31 C44 110.3(3) . . ?
C41 C31 C44 108.5(3) . . ?
C40 C31 C44 110.9(3) . . ?
C33 C32 C31 123.0(3) . . ?
C33 C32 H32A 120(2) . . ?
C31 C32 H32A 117(2) . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 C47 121.0(4) . . ?
C34 C33 C47 118.5(3) . . ?
C35 C34 C39 118.8(4) . . ?
C35 C34 C33 122.4(3) . . ?
C39 C34 C33 118.9(3) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C37 C36 C35 119.9(4) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C38 C39 C34 118.9(4) . . ?
C38 C39 C40 121.6(3) . . ?
C34 C39 C40 119.3(4) . . ?
C39 C40 C31 114.3(3) . . ?
C39 C40 H40A 108.7 . . ?
C31 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C31 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
O5 C41 O6 124.1(4) . . ?
O5 C41 C31 124.9(3) . . ?
O6 C41 C31 110.9(3) . . ?
C43 C42 O6 106.9(5) . . ?
C43 C42 H42A 110.3 . . ?
O6 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
O6 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 O8 125.3(4) . . ?
O7 C44 C31 124.4(4) . . ?
O8 C44 C31 110.3(3) . . ?
C46 C45 O8 113.5(5) . . ?
C46 C45 H45A 108.9 . . ?
O8 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
O8 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C33 128.3(3) . . ?
C48 C47 H47A 115.9 . . ?
C33 C47 H47A 115.9 . . ?
C47 C48 C55 121.6(3) . . ?
C47 C48 C49 122.1(3) . . ?
C55 C48 C49 116.3(3) . . ?
C54 C49 C50 118.9(4) . . ?
C54 C49 C48 121.2(4) . . ?
C50 C49 C48 119.9(3) . . ?
C51 C50 C49 120.6(4) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C52 C51 C50 119.1(5) . . ?
C52 C51 H51A 120.5 . . ?
C50 C51 H51A 120.5 . . ?
C53 C52 C51 121.6(5) . . ?
C53 C52 H52A 119.2 . . ?
C51 C52 H52A 119.2 . . ?
C52 C53 C54 119.4(4) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C49 C54 C53 120.3(4) . . ?
C49 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C60 C55 C56 117.1(3) . . ?
C60 C55 C48 122.3(3) . . ?
C56 C55 C48 120.6(3) . . ?
C57 C56 C55 121.8(4) . . ?
C57 C56 H56A 119.1 . . ?
C55 C56 H56A 119.1 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C59 119.7(4) . . ?
C57 C58 H58A 120.2 . . ?
C59 C58 H58A 120.2 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C59 C60 C55 121.0(4) . . ?
C59 C60 H60A 119.5 . . ?
C55 C60 H60A 119.5 . . ?
C71 O10 C72 117.2(3) . . ?
C74 O12 C75 119.0(3) . . ?
C62 C61 C74 110.1(3) . . ?
C62 C61 C71 109.4(3) . . ?
C74 C61 C71 108.7(3) . . ?
C62 C61 C70 110.6(3) . . ?
C74 C61 C70 106.7(3) . . ?
C71 C61 C70 111.3(3) . . ?
C63 C62 C61 122.7(3) . . ?
C63 C62 H62A 125(2) . . ?
C61 C62 H62A 112(2) . . ?
C62 C63 C64 120.7(3) . . ?
C62 C63 C77 120.3(3) . . ?
C64 C63 C77 118.9(3) . . ?
C65 C64 C69 118.4(4) . . ?
C65 C64 C63 122.0(3) . . ?
C69 C64 C63 119.6(3) . . ?
C66 C65 C64 121.4(4) . . ?
C66 C65 H65A 119.3 . . ?
C64 C65 H65A 119.3 . . ?
C67 C66 C65 119.4(4) . . ?
C67 C66 H66A 120.3 . . ?
C65 C66 H66A 120.3 . . ?
C66 C67 C68 120.3(4) . . ?
C66 C67 H67A 119.8 . . ?
C68 C67 H67A 119.8 . . ?
C69 C68 C67 120.6(4) . . ?
C69 C68 H68A 119.7 . . ?
C67 C68 H68A 119.7 . . ?
C68 C69 C64 119.9(4) . . ?
C68 C69 C70 120.9(3) . . ?
C64 C69 C70 119.1(4) . . ?
C69 C70 C61 114.7(3) . . ?
C69 C70 H70A 108.6 . . ?
C61 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
C61 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
O9 C71 O10 124.3(4) . . ?
O9 C71 C61 125.1(4) . . ?
O10 C71 C61 110.6(4) . . ?
C73 C72 O10 109.9(4) . . ?
C73 C72 H72A 109.7 . . ?
O10 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
O10 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O11 C74 O12 123.9(4) . . ?
O11 C74 C61 125.6(3) . . ?
O12 C74 C61 110.3(3) . . ?
C76 C75 O12 104.6(4) . . ?
C76 C75 H75A 110.8 . . ?
O12 C75 H75A 110.8 . . ?
C76 C75 H75B 110.8 . . ?
O12 C75 H75B 110.8 . . ?
H75A C75 H75B 108.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C63 129.7(3) . . ?
C78 C77 H77A 115.2 . . ?
C63 C77 H77A 115.2 . . ?
C77 C78 C85 123.8(3) . . ?
C77 C78 C79 120.4(3) . . ?
C85 C78 C79 115.9(3) . . ?
C84 C79 C80 117.8(3) . . ?
C84 C79 C78 121.4(3) . . ?
C80 C79 C78 120.8(3) . . ?
C81 C80 C79 121.1(4) . . ?
C81 C80 H80A 119.5 . . ?
C79 C80 H80A 119.5 . . ?
C82 C81 C80 120.6(5) . . ?
C82 C81 H81A 119.7 . . ?
C80 C81 H81A 119.7 . . ?
C81 C82 C83 119.6(5) . . ?
C81 C82 H82A 120.2 . . ?
C83 C82 H82A 120.2 . . ?
C82 C83 C84 120.5(5) . . ?
C82 C83 H83A 119.7 . . ?
C84 C83 H83A 119.7 . . ?
C79 C84 C83 120.4(4) . . ?
C79 C84 H84A 119.8 . . ?
C83 C84 H84A 119.8 . . ?
C86 C85 C90 118.3(4) . . ?
C86 C85 C78 120.8(3) . . ?
C90 C85 C78 120.9(4) . . ?
C85 C86 C87 121.3(4) . . ?
C85 C86 H86A 119.3 . . ?
C87 C86 H86A 119.3 . . ?
C88 C87 C86 119.5(5) . . ?
C88 C87 H87A 120.3 . . ?
C86 C87 H87A 120.3 . . ?
C87 C88 C89 120.5(5) . . ?
C87 C88 H88A 119.8 . . ?
C89 C88 H88A 119.8 . . ?
C88 C89 C90 120.4(4) . . ?
C88 C89 H89A 119.8 . . ?
C90 C89 H89A 119.8 . . ?
C85 C90 C89 120.1(4) . . ?
C85 C90 H90A 120.0 . . ?
C89 C90 H90A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.175(4) . ?
O2 C11 1.315(4) . ?
O2 C12 1.471(5) . ?
O3 C14 1.195(4) . ?
O4 C14 1.320(5) . ?
O4 C15 1.444(4) . ?
C1 C2 1.502(5) . ?
C1 C11 1.523(5) . ?
C1 C14 1.524(5) . ?
C1 C10 1.525(5) . ?
C2 C3 1.338(5) . ?
C2 H2A 0.941(17) . ?
C3 C4 1.469(5) . ?
C3 C17 1.476(5) . ?
C4 C5 1.383(5) . ?
C4 C9 1.394(5) . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.358(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.379(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.379(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.492(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.454(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.318(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.327(5) . ?
C17 H17A 0.9300 . ?
C18 C25 1.491(4) . ?
C18 C19 1.494(4) . ?
C19 C24 1.376(5) . ?
C19 C20 1.385(5) . ?
C20 C21 1.369(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.364(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(5) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(5) . ?
C25 C30 1.374(5) . ?
C26 C27 1.375(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.352(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.364(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.386(6) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
O5 C41 1.186(4) . ?
O6 C41 1.319(4) . ?
O6 C42 1.470(5) . ?
O7 C44 1.197(4) . ?
O8 C44 1.318(4) . ?
O8 C45 1.449(4) . ?
C31 C32 1.501(4) . ?
C31 C41 1.522(5) . ?
C31 C40 1.522(5) . ?
C31 C44 1.526(5) . ?
C32 C33 1.342(5) . ?
C32 H32A 0.932(17) . ?
C33 C34 1.465(5) . ?
C33 C47 1.472(4) . ?
C34 C35 1.385(5) . ?
C34 C39 1.400(4) . ?
C35 C36 1.369(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.363(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.378(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.368(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.491(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C43 1.433(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 C46 1.285(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.329(4) . ?
C47 H47A 0.9300 . ?
C48 C55 1.479(4) . ?
C48 C49 1.492(4) . ?
C49 C54 1.379(5) . ?
C49 C50 1.385(5) . ?
C50 C51 1.380(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.364(6) . ?
C51 H51A 0.9300 . ?
C52 C53 1.359(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.385(5) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C60 1.381(5) . ?
C55 C56 1.381(5) . ?
C56 C57 1.369(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.358(6) . ?
C57 H57A 0.9300 . ?
C58 C59 1.364(6) . ?
C58 H58A 0.9300 . ?
C59 C60 1.379(5) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
O9 C71 1.203(4) . ?
O10 C71 1.316(5) . ?
O10 C72 1.449(4) . ?
O11 C74 1.191(4) . ?
O12 C74 1.330(4) . ?
O12 C75 1.499(5) . ?
C61 C62 1.507(5) . ?
C61 C74 1.512(5) . ?
C61 C71 1.526(5) . ?
C61 C70 1.529(5) . ?
C62 C63 1.339(5) . ?
C62 H62A 0.928(18) . ?
C63 C64 1.465(5) . ?
C63 C77 1.476(4) . ?
C64 C65 1.385(5) . ?
C64 C69 1.397(4) . ?
C65 C66 1.377(5) . ?
C65 H65A 0.9300 . ?
C66 C67 1.363(6) . ?
C66 H66A 0.9300 . ?
C67 C68 1.381(6) . ?
C67 H67A 0.9300 . ?
C68 C69 1.369(5) . ?
C68 H68A 0.9300 . ?
C69 C70 1.499(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C72 C73 1.406(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 C76 1.407(6) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.324(4) . ?
C77 H77A 0.9300 . ?
C78 C85 1.489(5) . ?
C78 C79 1.493(4) . ?
C79 C84 1.380(5) . ?
C79 C80 1.382(5) . ?
C80 C81 1.381(5) . ?
C80 H80A 0.9300 . ?
C81 C82 1.348(6) . ?
C81 H81A 0.9300 . ?
C82 C83 1.366(6) . ?
C82 H82A 0.9300 . ?
C83 C84 1.390(5) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
C85 C86 1.377(5) . ?
C85 C90 1.379(5) . ?
C86 C87 1.387(5) . ?
C86 H86A 0.9300 . ?
C87 C88 1.354(6) . ?
C87 H87A 0.9300 . ?
C88 C89 1.362(6) . ?
C88 H88A 0.9300 . ?
C89 C90 1.389(6) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
