#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229242.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229242
loop_
_publ_author_name
'Li, Jian'
'Rao, Xiao-ping'
'Shang, Shi-bin'
'Gao, Yanqing'
_publ_section_title
;
 16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]hexadec-15-ene-5,14-dimethanol
;
_journal_coeditor_code           SU2242
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o359
_journal_paper_doi               10.1107/S1600536811000705
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H38 O2'
_chemical_formula_moiety         'C23 H38 O2'
_chemical_formula_sum            'C23 H38 O2'
_chemical_formula_weight         346.53
_chemical_name_systematic
;
16-Isopropyl-5,9-dimethyltetracyclo[10.2.2.0^1,10^.0^4,9^]
hexadec-15-ene-5,14-dimethanol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.986(3)
_cell_length_b                   25.583(5)
_cell_length_c                   14.292(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     4260.6(19)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo,1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al. 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0564
_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)+(0.0716P)²+1.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                4643
_reflns_number_total             8024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2242.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229242
_cod_database_fobs_code          2229242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.2354(3) 0.50237(16) 0.1961(3) 0.0794(12) Uani d . 1 . .
H H1O -0.2662 0.5096 0.2336 0.119 Uiso d R 1 . .
O O2 0.3722(3) 0.62999(15) 0.3156(3) 0.0725(11) Uani d . 1 . .
H H2O 0.3296 0.6456 0.2591 0.109 Uiso d R 1 . .
C C1 0.0449(4) 0.4625(2) 0.2538(4) 0.0535(13) Uani d . 1 . .
H H1A 0.0856 0.4296 0.2643 0.064 Uiso calc R 1 . .
H H1B -0.0179 0.4623 0.1841 0.064 Uiso calc R 1 . .
C C2 0.1255(4) 0.5069(2) 0.2632(4) 0.0558(13) Uani d . 1 . .
H H2A 0.0815 0.5391 0.2420 0.067 Uiso calc R 1 . .
H H2B 0.1587 0.5007 0.2153 0.067 Uiso calc R 1 . .
C C3 0.2223(4) 0.5144(2) 0.3723(3) 0.0488(12) Uani d . 1 . .
C C4 0.1786(4) 0.5106(2) 0.4566(4) 0.0550(13) Uani d . 1 . .
H H4 0.1335 0.5424 0.4487 0.066 Uiso calc R 1 . .
C C5 0.0951(4) 0.4644(2) 0.4462(4) 0.0558(13) Uani d . 1 . .
C C6 -0.0028(4) 0.4674(2) 0.3328(3) 0.0474(12) Uani d . 1 . .
H H6 -0.0307 0.5035 0.3254 0.057 Uiso calc R 1 . .
C C7 -0.1106(4) 0.4331(2) 0.3097(4) 0.0591(14) Uani d . 1 . .
C C8 -0.1499(5) 0.4414(3) 0.3969(4) 0.0708(16) Uani d . 1 . .
H H8A -0.1823 0.4762 0.3900 0.085 Uiso calc R 1 . .
H H8B -0.2100 0.4164 0.3872 0.085 Uiso calc R 1 . .
C C9 -0.0556(5) 0.4353(3) 0.5040(5) 0.086(2) Uani d . 1 . .
H H9A -0.0277 0.3996 0.5137 0.103 Uiso calc R 1 . .
H H9B -0.0849 0.4422 0.5545 0.103 Uiso calc R 1 . .
C C10 0.0446(5) 0.4731(3) 0.5230(4) 0.0744(18) Uani d . 1 . .
H H10A 0.0173 0.5089 0.5167 0.089 Uiso calc R 1 . .
H H10B 0.1043 0.4683 0.5934 0.089 Uiso calc R 1 . .
C C11 0.2823(4) 0.5151(3) 0.5664(4) 0.0736(17) Uani d . 1 . .
H H11A 0.2702 0.5437 0.6049 0.088 Uiso calc R 1 . .
H H11B 0.2901 0.4830 0.6053 0.088 Uiso calc R 1 . .
C C12 0.3907(5) 0.5247(3) 0.5528(4) 0.0805(19) Uani d . 1 . .
H H12 0.4573 0.5270 0.6212 0.097 Uiso calc R 1 . .
C C13 0.4067(5) 0.4803(3) 0.4906(5) 0.087(2) Uani d D 1 . .
C C14 0.3182(5) 0.4761(2) 0.3976(4) 0.0646(15) Uani d . 1 . .
H H14 0.3156 0.4506 0.3502 0.078 Uiso calc R 1 . .
C C15 0.3774(5) 0.5744(2) 0.4934(4) 0.0718(16) Uani d . 1 . .
H H15A 0.4474 0.5816 0.4870 0.086 Uiso calc R 1 . .
H H15B 0.3641 0.6032 0.5309 0.086 Uiso calc R 1 . .
C C16 0.2773(4) 0.5701(2) 0.3855(4) 0.0544(13) Uani d . 1 . .
H H16 0.2194 0.5961 0.3798 0.065 Uiso calc R 1 . .
C C17 0.1589(5) 0.4119(2) 0.4722(5) 0.0772(18) Uani d . 1 . .
H H17A 0.2261 0.4147 0.5377 0.116 Uiso calc R 1 . .
H H17B 0.1810 0.4031 0.4184 0.116 Uiso calc R 1 . .
H H17C 0.1094 0.3852 0.4768 0.116 Uiso calc R 1 . .
C C18 -0.0901(5) 0.3747(2) 0.3006(5) 0.0719(16) Uani d . 1 . .
H H18A -0.1600 0.3558 0.2832 0.108 Uiso calc R 1 . .
H H18B -0.0318 0.3623 0.3658 0.108 Uiso calc R 1 . .
H H18C -0.0656 0.3696 0.2469 0.108 Uiso calc R 1 . .
C C19 -0.2071(5) 0.4487(2) 0.2061(4) 0.0702(16) Uani d . 1 . .
H H19A -0.1861 0.4390 0.1512 0.084 Uiso calc R 1 . .
H H19B -0.2750 0.4287 0.1956 0.084 Uiso calc R 1 . .
C C20 0.3157(5) 0.5811(2) 0.3008(4) 0.0657(15) Uani d . 1 . .
H H20A 0.3672 0.5535 0.3011 0.079 Uiso calc R 1 . .
H H20B 0.2493 0.5808 0.2333 0.079 Uiso calc R 1 . .
C C21 0.5125(7) 0.4473(4) 0.5347(7) 0.119(3) Uani d D 1 . .
H H21 0.5327 0.4351 0.6057 0.143 Uiso calc R 1 . .
C C22 0.4941(10) 0.4023(4) 0.4569(9) 0.174(5) Uani d D 1 . .
H H22A 0.5640 0.3828 0.4785 0.261 Uiso calc R 1 . .
H H22B 0.4726 0.4165 0.3886 0.261 Uiso calc R 1 . .
H H22C 0.4343 0.3797 0.4552 0.261 Uiso calc R 1 . .
C C23 0.6059(8) 0.4670(4) 0.5227(8) 0.143(3) Uani d D 1 . .
H H23A 0.6638 0.4405 0.5407 0.214 Uiso calc R 1 . .
H H23B 0.6367 0.4967 0.5675 0.214 Uiso calc R 1 . .
H H23C 0.5815 0.4774 0.4515 0.214 Uiso calc R 1 . .
O O3 0.4090(3) 0.10639(17) 0.6457(3) 0.0779(12) Uani d . 1 . .
H H3O 0.4714 0.1197 0.6590 0.117 Uiso d R 1 . .
O O4 -0.0145(3) 0.16146(16) 0.9101(3) 0.0739(11) Uani d . 1 . .
H H4O 0.0459 0.1515 0.9577 0.111 Uiso d R 1 . .
C C24 0.2672(5) 0.2709(2) 0.6054(5) 0.0643(15) Uani d . 1 . .
H H24A 0.2387 0.3064 0.5997 0.077 Uiso calc R 1 . .
H H24B 0.3261 0.2660 0.6761 0.077 Uiso calc R 1 . .
C C25 0.3206(5) 0.2640(2) 0.5303(5) 0.0752(17) Uani d . 1 . .
H H25A 0.2635 0.2709 0.4595 0.090 Uiso calc R 1 . .
H H25B 0.3830 0.2888 0.5473 0.090 Uiso calc R 1 . .
C C26 0.3656(5) 0.2090(2) 0.5377(5) 0.0750(17) Uani d . 1 . .
H H26A 0.4254 0.2032 0.6078 0.090 Uiso calc R 1 . .
H H26B 0.4000 0.2054 0.4900 0.090 Uiso calc R 1 . .
C C27 0.2746(4) 0.1671(2) 0.5129(4) 0.0567(13) Uani d . 1 . .
C C28 0.2137(4) 0.17624(18) 0.5840(4) 0.0471(11) Uani d . 1 . .
H H28 0.2744 0.1712 0.6549 0.057 Uiso calc R 1 . .
C C29 0.1685(4) 0.2326(2) 0.5847(4) 0.0540(13) Uani d . 1 . .
C C30 0.1232(4) 0.1361(2) 0.5736(4) 0.0520(12) Uani d . 1 . .
H H30A 0.1516 0.1013 0.5710 0.062 Uiso calc R 1 . .
H H30B 0.0547 0.1419 0.5090 0.062 Uiso calc R 1 . .
C C31 0.0928(5) 0.13969(19) 0.6660(4) 0.0544(13) Uani d . 1 . .
H H31A 0.0323 0.1148 0.6552 0.065 Uiso calc R 1 . .
H H31B 0.1596 0.1296 0.7291 0.065 Uiso calc R 1 . .
C C32 0.0538(4) 0.19368(19) 0.6822(4) 0.0462(11) Uani d . 1 . .
C C33 0.1373(4) 0.23639(19) 0.6781(4) 0.0514(13) Uani d . 1 . .
H H33 0.2094 0.2317 0.7413 0.062 Uiso calc R 1 . .
C C34 0.0910(5) 0.2907(2) 0.6884(5) 0.0717(16) Uani d . 1 . .
H H34A 0.0725 0.3109 0.6255 0.086 Uiso calc R 1 . .
H H34B 0.1491 0.3095 0.7468 0.086 Uiso calc R 1 . .
C C35 -0.0179(6) 0.2836(2) 0.7056(6) 0.0786(19) Uani d . 1 . .
H H35 -0.0487 0.3177 0.7119 0.094 Uiso calc R 1 . .
C C36 0.0191(6) 0.2521(2) 0.8076(5) 0.0739(17) Uani d . 1 . .
H H36A 0.0812 0.2701 0.8643 0.089 Uiso calc R 1 . .
H H36B -0.0448 0.2491 0.8251 0.089 Uiso calc R 1 . .
C C37 0.0583(4) 0.1983(2) 0.7935(4) 0.0504(12) Uani d . 1 . .
H H37 0.1386 0.1943 0.8449 0.060 Uiso calc R 1 . .
C C38 -0.1049(5) 0.2539(3) 0.6168(5) 0.0789(19) Uani d D 1 . .
C C39 -0.0663(4) 0.2068(3) 0.6080(4) 0.0636(15) Uani d . 1 . .
H H39 -0.1125 0.1831 0.5576 0.076 Uiso calc R 1 . .
C C40 0.0667(5) 0.2474(2) 0.4809(4) 0.0717(17) Uani d . 1 . .
H H40A 0.0941 0.2669 0.4390 0.108 Uiso calc R 1 . .
H H40B 0.0134 0.2683 0.4943 0.108 Uiso calc R 1 . .
H H40C 0.0291 0.2162 0.4445 0.108 Uiso calc R 1 . .
C C41 0.1937(5) 0.1642(3) 0.3966(4) 0.0814(19) Uani d . 1 . .
H H41A 0.2362 0.1539 0.3591 0.122 Uiso calc R 1 . .
H H41B 0.1595 0.1978 0.3725 0.122 Uiso calc R 1 . .
H H41C 0.1346 0.1389 0.3851 0.122 Uiso calc R 1 . .
C C42 0.3345(5) 0.1133(2) 0.5388(5) 0.0676(16) Uani d . 1 . .
H H42A 0.2763 0.0862 0.5170 0.081 Uiso calc R 1 . .
H H42B 0.3780 0.1091 0.4989 0.081 Uiso calc R 1 . .
C C43 -0.0092(5) 0.1550(2) 0.8113(4) 0.0629(15) Uani d . 1 . .
H H43A -0.0864 0.1547 0.7550 0.075 Uiso calc R 1 . .
H H43B 0.0263 0.1217 0.8109 0.075 Uiso calc R 1 . .
C C44 -0.2276(6) 0.2714(3) 0.5497(6) 0.098(2) Uani d D 1 . .
H H44A -0.2617 0.2421 0.5019 0.118 Uiso calc R 1 . .
C C45 -0.2956(6) 0.2751(4) 0.6056(6) 0.113(3) Uani d D 1 . .
H H45A -0.3708 0.2878 0.5597 0.169 Uiso calc R 1 . .
H H45B -0.2599 0.2989 0.6630 0.169 Uiso calc R 1 . .
H H45C -0.3019 0.2413 0.6315 0.169 Uiso calc R 1 . .
C C46 -0.2399(7) 0.3144(3) 0.4825(6) 0.114(3) Uani d D 1 . .
H H46A -0.2057 0.3059 0.4371 0.170 Uiso calc R 1 . .
H H46B -0.2025 0.3445 0.5235 0.170 Uiso calc R 1 . .
H H46C -0.3200 0.3218 0.4416 0.170 Uiso calc R 1 . .
O O5 -0.0878(3) 0.57521(17) 0.9800(3) 0.0851(13) Uani d . 1 . .
H H5O -0.1350 0.5591 0.9923 0.128 Uiso d R 1 . .
O O6 0.5896(3) 0.51875(17) 1.2480(3) 0.0789(12) Uani d . 1 . .
H H6O 0.5805 0.5334 1.2949 0.118 Uiso d R 1 . .
C C47 0.0097(5) 0.4123(2) 0.9244(5) 0.0778(18) Uani d . 1 . .
H H47A 0.0174 0.4150 0.9949 0.093 Uiso calc R 1 . .
H H47B 0.0322 0.3772 0.9155 0.093 Uiso calc R 1 . .
C C48 -0.1160(5) 0.4204(3) 0.8479(6) 0.088(2) Uani d . 1 . .
H H48A -0.1261 0.4153 0.7771 0.106 Uiso calc R 1 . .
H H48B -0.1634 0.3951 0.8614 0.106 Uiso calc R 1 . .
C C49 -0.1524(5) 0.4747(3) 0.8597(5) 0.0824(19) Uani d . 1 . .
H H49A -0.1477 0.4783 0.9290 0.099 Uiso calc R 1 . .
H H49B -0.2320 0.4795 0.8098 0.099 Uiso calc R 1 . .
C C50 -0.0809(5) 0.5173(2) 0.8434(4) 0.0605(14) Uani d . 1 . .
C C51 0.0462(4) 0.50645(19) 0.9154(4) 0.0556(13) Uani d . 1 . .
H H51 0.0531 0.5100 0.9862 0.067 Uiso calc R 1 . .
C C52 0.0913(5) 0.4509(2) 0.9117(4) 0.0595(14) Uani d . 1 . .
C C53 0.2112(4) 0.4457(2) 1.0075(4) 0.0559(13) Uani d . 1 . .
H H53 0.1974 0.4494 1.0693 0.067 Uiso calc R 1 . .
C C54 0.3000(4) 0.4887(2) 1.0170(4) 0.0520(13) Uani d . 1 . .
C C55 0.2476(4) 0.5429(2) 1.0013(4) 0.0565(13) Uani d . 1 . .
H H55A 0.2992 0.5674 0.9920 0.068 Uiso calc R 1 . .
H H55B 0.2411 0.5528 1.0640 0.068 Uiso calc R 1 . .
C C56 0.1297(4) 0.5474(2) 0.9085(4) 0.0558(13) Uani d . 1 . .
H H56A 0.1369 0.5423 0.8444 0.067 Uiso calc R 1 . .
H H56B 0.0992 0.5822 0.9070 0.067 Uiso calc R 1 . .
C C57 0.2701(5) 0.3919(2) 1.0186(5) 0.0782(18) Uani d . 1 . .
H H57A 0.2644 0.3723 1.0742 0.094 Uiso calc R 1 . .
H H57B 0.2304 0.3723 0.9544 0.094 Uiso calc R 1 . .
C C58 0.3940(5) 0.3974(3) 1.0419(6) 0.088(2) Uani d . 1 . .
H H58 0.4300 0.3631 1.0487 0.105 Uiso calc R 1 . .
C C59 0.4041(5) 0.4290(3) 0.9578(6) 0.086(2) Uani d D 1 . .
C C60 0.3523(5) 0.4776(3) 0.9426(4) 0.0679(16) Uani d . 1 . .
H H60 0.3498 0.5011 0.8919 0.081 Uiso calc R 1 . .
C C61 0.4532(6) 0.4282(3) 1.1390(6) 0.098(2) Uani d . 1 . .
H H61A 0.5340 0.4311 1.1560 0.117 Uiso calc R 1 . .
H H61B 0.4468 0.4102 1.1960 0.117 Uiso calc R 1 . .
C C62 0.4005(5) 0.4835(2) 1.1264(4) 0.0636(14) Uani d . 1 . .
H H62 0.3685 0.4865 1.1768 0.076 Uiso calc R 1 . .
C C63 -0.1150(5) 0.5702(3) 0.8732(5) 0.0792(19) Uani d . 1 . .
H H63A -0.0767 0.5979 0.8543 0.095 Uiso calc R 1 . .
H H63B -0.1970 0.5751 0.8326 0.095 Uiso calc R 1 . .
C C64 -0.1094(5) 0.5238(3) 0.7281(4) 0.0779(18) Uani d . 1 . .
H H64A -0.1015 0.4908 0.7001 0.117 Uiso calc R 1 . .
H H64B -0.0578 0.5487 0.7213 0.117 Uiso calc R 1 . .
H H64C -0.1869 0.5361 0.6906 0.117 Uiso calc R 1 . .
C C65 0.0978(5) 0.4385(3) 0.8078(5) 0.0758(17) Uani d . 1 . .
H H65A 0.0219 0.4388 0.7513 0.114 Uiso calc R 1 . .
H H65B 0.1316 0.4046 0.8125 0.114 Uiso calc R 1 . .
H H65C 0.1439 0.4644 0.7956 0.114 Uiso calc R 1 . .
C C66 0.4910(5) 0.5260(2) 1.1525(4) 0.0645(15) Uani d . 1 . .
H H66A 0.5145 0.5277 1.0969 0.077 Uiso calc R 1 . .
H H66B 0.4566 0.5594 1.1547 0.077 Uiso calc R 1 . .
C C67 0.4671(6) 0.4063(3) 0.9017(6) 0.102(3) Uani d D 1 . .
H H67 0.5246 0.3847 0.9568 0.123 Uiso calc R 1 . .
C C68 0.5382(8) 0.4397(4) 0.8765(8) 0.129(3) Uani d D 1 . .
H H68A 0.5810 0.4193 0.8493 0.194 Uiso calc R 1 . .
H H68B 0.5904 0.4578 0.9381 0.194 Uiso calc R 1 . .
H H68C 0.4915 0.4646 0.8251 0.194 Uiso calc R 1 . .
C C69 0.4039(7) 0.3658(4) 0.8217(7) 0.133(3) Uani d D 1 . .
H H69A 0.4544 0.3507 0.7962 0.199 Uiso calc R 1 . .
H H69B 0.3398 0.3817 0.7648 0.199 Uiso calc R 1 . .
H H69C 0.3769 0.3390 0.8523 0.199 Uiso calc R 1 . .
O O7 0.7637(3) 0.17940(18) -0.1371(3) 0.0820(13) Uani d . 1 . .
H H7O 0.8280 0.1695 -0.0964 0.123 Uiso d R 1 . .
O O8 0.2650(3) 0.05258(16) -0.0216(3) 0.0788(12) Uani d . 1 . .
H H8O 0.2461 0.0354 -0.0751 0.118 Uiso d R 1 . .
C C70 0.8051(4) 0.1997(3) 0.1952(4) 0.0710(16) Uani d . 1 . .
H H70A 0.8147 0.2027 0.2663 0.085 Uiso calc R 1 . .
H H70B 0.8214 0.1638 0.1845 0.085 Uiso calc R 1 . .
C C71 0.8912(5) 0.2354(3) 0.1816(5) 0.085(2) Uani d . 1 . .
H H71A 0.8787 0.2712 0.1965 0.101 Uiso calc R 1 . .
H H71B 0.9684 0.2254 0.2304 0.101 Uiso calc R 1 . .
C C72 0.8786(4) 0.2318(3) 0.0714(4) 0.0713(16) Uani d . 1 . .
H H72A 0.8977 0.1965 0.0594 0.086 Uiso calc R 1 . .
H H72B 0.9332 0.2554 0.0643 0.086 Uiso calc R 1 . .
C C73 0.7580(4) 0.2452(2) -0.0120(4) 0.0582(14) Uani d . 1 . .
C C74 0.6696(4) 0.2130(2) 0.0078(4) 0.0527(13) Uani d . 1 . .
H H74 0.6863 0.1769 -0.0036 0.063 Uiso calc R 1 . .
C C75 0.6798(4) 0.2121(2) 0.1198(4) 0.0523(13) Uani d . 1 . .
C C76 0.5455(4) 0.2203(2) -0.0702(4) 0.0589(14) Uani d . 1 . .
H H76A 0.5403 0.2228 -0.1398 0.071 Uiso calc R 1 . .
H H76B 0.5165 0.2526 -0.0553 0.071 Uiso calc R 1 . .
C C77 0.4717(4) 0.1744(2) -0.0656(4) 0.0578(14) Uani d . 1 . .
H H77A 0.3926 0.1807 -0.1154 0.069 Uiso calc R 1 . .
H H77B 0.4970 0.1428 -0.0865 0.069 Uiso calc R 1 . .
C C78 0.4766(4) 0.1659(2) 0.0420(4) 0.0521(12) Uani d . 1 . .
C C79 0.6066(4) 0.1668(2) 0.1293(3) 0.0512(12) Uani d . 1 . .
H H79 0.6419 0.1346 0.1201 0.061 Uiso calc R 1 . .
C C80 0.6051(5) 0.1621(3) 0.2361(4) 0.0757(17) Uani d . 1 . .
H H80A 0.6544 0.1334 0.2747 0.091 Uiso calc R 1 . .
H H80B 0.6355 0.1939 0.2755 0.091 Uiso calc R 1 . .
C C81 0.4834(5) 0.1526(3) 0.2245(4) 0.0773(19) Uani d . 1 . .
H H81A 0.4845 0.1493 0.2932 0.093 Uiso calc R 1 . .
C C82 0.4364(6) 0.1032(3) 0.1615(5) 0.087(2) Uani d . 1 . .
H H82A 0.3601 0.0961 0.1549 0.105 Uiso calc R 1 . .
H H82B 0.4854 0.0738 0.1966 0.105 Uiso calc R 1 . .
C C83 0.4315(4) 0.1105(2) 0.0500(4) 0.0571(13) Uani d . 1 . .
H H83A 0.4815 0.0843 0.0410 0.069 Uiso calc R 1 . .
C C84 0.4093(5) 0.2043(2) 0.0715(5) 0.0668(15) Uani d . 1 . .
H H84 0.3689 0.2315 0.0275 0.080 Uiso calc R 1 . .
C C85 0.4102(5) 0.1972(3) 0.1668(5) 0.0786(19) Uani d D 1 . .
C C86 0.7501(5) 0.2334(3) -0.1170(5) 0.0762(18) Uani d . 1 . .
H H86A 0.6759 0.2452 -0.1691 0.091 Uiso calc R 1 . .
H H86B 0.8083 0.2536 -0.1259 0.091 Uiso calc R 1 . .
C C87 0.7344(6) 0.3050(2) -0.0182(6) 0.087(2) Uani d . 1 . .
H H87A 0.6569 0.3118 -0.0686 0.131 Uiso calc R 1 . .
H H87B 0.7865 0.3227 -0.0386 0.131 Uiso calc R 1 . .
H H87C 0.7453 0.3176 0.0489 0.131 Uiso calc R 1 . .
C C88 0.6460(5) 0.2652(2) 0.1501(5) 0.0748(18) Uani d . 1 . .
H H88A 0.5711 0.2751 0.0985 0.112 Uiso calc R 1 . .
H H88B 0.7007 0.2913 0.1540 0.112 Uiso calc R 1 . .
H H88C 0.6452 0.2621 0.2167 0.112 Uiso calc R 1 . .
C C89 0.3108(5) 0.1022(2) -0.0334(4) 0.0671(15) Uani d . 1 . .
H H89A 0.2620 0.1302 -0.0299 0.081 Uiso calc R 1 . .
H H89B 0.3104 0.1037 -0.1014 0.081 Uiso calc R 1 . .
C C90 0.3458(7) 0.2273(3) 0.2128(7) 0.109(3) Uani d D 1 . .
H H90 0.3306 0.2017 0.2562 0.131 Uiso calc R 1 . .
C C91 0.2334(7) 0.2459(4) 0.1414(7) 0.121(3) Uani d D 1 . .
H H91A 0.1972 0.2618 0.1800 0.182 Uiso calc R 1 . .
H H91B 0.1876 0.2170 0.1018 0.182 Uiso calc R 1 . .
H H91C 0.2406 0.2711 0.0950 0.182 Uiso calc R 1 . .
C C92 0.4157(7) 0.2687(4) 0.2882(6) 0.117(3) Uani d D 1 . .
H H92A 0.3705 0.2851 0.3179 0.176 Uiso calc R 1 . .
H H92B 0.4389 0.2944 0.2524 0.176 Uiso calc R 1 . .
H H92C 0.4824 0.2530 0.3426 0.176 Uiso calc R 1 . .
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 0.0000 '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 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 O1 H1O . . 109.4 ?
C20 O2 H2O . . 101.3 ?
C2 C1 C6 . . 111.5(4) ?
C2 C1 H1A . . 109.3 ?
C6 C1 H1A . . 109.3 ?
C2 C1 H1B . . 109.3 ?
C6 C1 H1B . . 109.3 ?
H1A C1 H1B . . 108.0 ?
C1 C2 C3 . . 114.4(4) ?
C1 C2 H2A . . 108.7 ?
C3 C2 H2A . . 108.7 ?
C1 C2 H2B . . 108.7 ?
C3 C2 H2B . . 108.7 ?
H2A C2 H2B . . 107.6 ?
C14 C3 C2 . . 112.8(4) ?
C14 C3 C4 . . 108.8(4) ?
C2 C3 C4 . . 111.7(4) ?
C14 C3 C16 . . 106.3(4) ?
C2 C3 C16 . . 111.4(4) ?
C4 C3 C16 . . 105.6(4) ?
C3 C4 C11 . . 109.2(4) ?
C3 C4 C5 . . 116.8(4) ?
C11 C4 C5 . . 113.9(4) ?
C3 C4 H4 . . 105.3 ?
C11 C4 H4 . . 105.3 ?
C5 C4 H4 . . 105.3 ?
C10 C5 C17 . . 108.2(5) ?
C10 C5 C6 . . 109.2(4) ?
C17 C5 C6 . . 113.6(4) ?
C10 C5 C4 . . 108.7(4) ?
C17 C5 C4 . . 111.1(4) ?
C6 C5 C4 . . 105.9(4) ?
C1 C6 C5 . . 110.9(4) ?
C1 C6 C7 . . 114.8(4) ?
C5 C6 C7 . . 115.8(4) ?
C1 C6 H6 . . 104.6 ?
C5 C6 H6 . . 104.6 ?
C7 C6 H6 . . 104.6 ?
C19 C7 C18 . . 105.8(5) ?
C19 C7 C8 . . 109.0(5) ?
C18 C7 C8 . . 109.4(5) ?
C19 C7 C6 . . 109.8(4) ?
C18 C7 C6 . . 113.1(5) ?
C8 C7 C6 . . 109.6(4) ?
C9 C8 C7 . . 113.4(5) ?
C9 C8 H8A . . 108.9 ?
C7 C8 H8A . . 108.9 ?
C9 C8 H8B . . 108.9 ?
C7 C8 H8B . . 108.9 ?
H8A C8 H8B . . 107.7 ?
C8 C9 C10 . . 111.3(5) ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
C10 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C5 C10 C9 . . 112.2(5) ?
C5 C10 H10A . . 109.2 ?
C9 C10 H10A . . 109.2 ?
C5 C10 H10B . . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
C12 C11 C4 . . 108.7(4) ?
C12 C11 H11A . . 109.9 ?
C4 C11 H11A . . 109.9 ?
C12 C11 H11B . . 109.9 ?
C4 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
C15 C12 C13 . . 108.5(5) ?
C15 C12 C11 . . 109.1(6) ?
C13 C12 C11 . . 109.2(6) ?
C15 C12 H12 . . 110.0 ?
C13 C12 H12 . . 110.0 ?
C11 C12 H12 . . 110.0 ?
C14 C13 C21 . . 127.4(8) ?
C14 C13 C12 . . 111.6(6) ?
C21 C13 C12 . . 121.0(7) ?
C13 C14 C3 . . 116.7(6) ?
C13 C14 H14 . . 121.6 ?
C3 C14 H14 . . 121.6 ?
C12 C15 C16 . . 110.2(5) ?
C12 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C12 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C15 C16 C20 . . 111.0(4) ?
C15 C16 C3 . . 109.2(4) ?
C20 C16 C3 . . 111.3(4) ?
C15 C16 H16 . . 108.4 ?
C20 C16 H16 . . 108.4 ?
C3 C16 H16 . . 108.4 ?
C5 C17 H17A . . 109.5 ?
C5 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C5 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C7 C18 H18A . . 109.5 ?
C7 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C7 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O1 C19 C7 . . 114.9(5) ?
O1 C19 H19A . . 108.5 ?
C7 C19 H19A . . 108.5 ?
O1 C19 H19B . . 108.5 ?
C7 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
O2 C20 C16 . . 111.9(4) ?
O2 C20 H20A . . 109.2 ?
C16 C20 H20A . . 109.2 ?
O2 C20 H20B . . 109.2 ?
C16 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
C23 C21 C13 . . 115.7(8) ?
C23 C21 C22 . . 92.7(8) ?
C13 C21 C22 . . 107.2(8) ?
C23 C21 H21 . . 113.1 ?
C13 C21 H21 . . 113.1 ?
C22 C21 H21 . . 113.1 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C42 O3 H3O . . 109.5 ?
C43 O4 H4O . . 109.5 ?
C25 C24 C29 . . 113.1(5) ?
C25 C24 H24A . . 109.0 ?
C29 C24 H24A . . 109.0 ?
C25 C24 H24B . . 109.0 ?
C29 C24 H24B . . 109.0 ?
H24A C24 H24B . . 107.8 ?
C26 C25 C24 . . 109.9(5) ?
C26 C25 H25A . . 109.7 ?
C24 C25 H25A . . 109.7 ?
C26 C25 H25B . . 109.7 ?
C24 C25 H25B . . 109.7 ?
H25A C25 H25B . . 108.2 ?
C25 C26 C27 . . 113.9(5) ?
C25 C26 H26A . . 108.8 ?
C27 C26 H26A . . 108.8 ?
C25 C26 H26B . . 108.8 ?
C27 C26 H26B . . 108.8 ?
H26A C26 H26B . . 107.7 ?
C26 C27 C41 . . 112.3(5) ?
C26 C27 C42 . . 108.4(4) ?
C41 C27 C42 . . 104.4(5) ?
C26 C27 C28 . . 108.1(4) ?
C41 C27 C28 . . 114.5(4) ?
C42 C27 C28 . . 109.0(4) ?
C30 C28 C27 . . 115.4(4) ?
C30 C28 C29 . . 110.4(4) ?
C27 C28 C29 . . 116.4(4) ?
C30 C28 H28 . . 104.3 ?
C27 C28 H28 . . 104.3 ?
C29 C28 H28 . . 104.3 ?
C24 C29 C40 . . 108.5(4) ?
C24 C29 C28 . . 107.9(4) ?
C40 C29 C28 . . 112.8(4) ?
C24 C29 C33 . . 107.8(4) ?
C40 C29 C33 . . 111.9(4) ?
C28 C29 C33 . . 107.7(4) ?
C28 C30 C31 . . 110.9(4) ?
C28 C30 H30A . . 109.5 ?
C31 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 108.1 ?
C32 C31 C30 . . 114.4(4) ?
C32 C31 H31A . . 108.7 ?
C30 C31 H31A . . 108.7 ?
C32 C31 H31B . . 108.7 ?
C30 C31 H31B . . 108.7 ?
H31A C31 H31B . . 107.6 ?
C39 C32 C31 . . 114.2(4) ?
C39 C32 C33 . . 110.1(4) ?
C31 C32 C33 . . 110.3(4) ?
C39 C32 C37 . . 105.3(4) ?
C31 C32 C37 . . 110.8(4) ?
C33 C32 C37 . . 105.7(4) ?
C34 C33 C32 . . 108.7(4) ?
C34 C33 C29 . . 113.3(4) ?
C32 C33 C29 . . 115.9(4) ?
C34 C33 H33 . . 106.1 ?
C32 C33 H33 . . 106.1 ?
C29 C33 H33 . . 106.1 ?
C33 C34 C35 . . 109.3(5) ?
C33 C34 H34A . . 109.8 ?
C35 C34 H34A . . 109.8 ?
C33 C34 H34B . . 109.8 ?
C35 C34 H34B . . 109.8 ?
H34A C34 H34B . . 108.3 ?
C38 C35 C36 . . 110.1(5) ?
C38 C35 C34 . . 109.1(5) ?
C36 C35 C34 . . 106.6(5) ?
C38 C35 H35 . . 110.3 ?
C36 C35 H35 . . 110.3 ?
C34 C35 H35 . . 110.3 ?
C37 C36 C35 . . 109.4(5) ?
C37 C36 H36A . . 109.8 ?
C35 C36 H36A . . 109.8 ?
C37 C36 H36B . . 109.8 ?
C35 C36 H36B . . 109.8 ?
H36A C36 H36B . . 108.3 ?
C43 C37 C36 . . 113.1(4) ?
C43 C37 C32 . . 110.7(4) ?
C36 C37 C32 . . 109.8(4) ?
C43 C37 H37 . . 107.7 ?
C36 C37 H37 . . 107.7 ?
C32 C37 H37 . . 107.7 ?
C39 C38 C35 . . 111.6(5) ?
C39 C38 C44 . . 122.7(7) ?
C35 C38 C44 . . 125.4(7) ?
C38 C39 C32 . . 117.2(6) ?
C38 C39 H39 . . 121.4 ?
C32 C39 H39 . . 121.4 ?
C29 C40 H40A . . 109.5 ?
C29 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C29 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C27 C41 H41A . . 109.5 ?
C27 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C27 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
O3 C42 C27 . . 113.8(5) ?
O3 C42 H42A . . 108.8 ?
C27 C42 H42A . . 108.8 ?
O3 C42 H42B . . 108.8 ?
C27 C42 H42B . . 108.8 ?
H42A C42 H42B . . 107.7 ?
O4 C43 C37 . . 111.2(4) ?
O4 C43 H43A . . 109.4 ?
C37 C43 H43A . . 109.4 ?
O4 C43 H43B . . 109.4 ?
C37 C43 H43B . . 109.4 ?
H43A C43 H43B . . 108.0 ?
C46 C44 C45 . . 114.3(7) ?
C46 C44 C38 . . 115.4(6) ?
C45 C44 C38 . . 113.7(6) ?
C46 C44 H44A . . 103.9 ?
C45 C44 H44A . . 103.9 ?
C38 C44 H44A . . 103.9 ?
C44 C45 H45A . . 109.5 ?
C44 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C44 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C63 O5 H5O . . 109.4 ?
C66 O6 H6O . . 109.5 ?
C52 C47 C48 . . 114.1(5) ?
C52 C47 H47A . . 108.7 ?
C48 C47 H47A . . 108.7 ?
C52 C47 H47B . . 108.7 ?
C48 C47 H47B . . 108.7 ?
H47A C47 H47B . . 107.6 ?
C49 C48 C47 . . 109.6(5) ?
C49 C48 H48A . . 109.7 ?
C47 C48 H48A . . 109.7 ?
C49 C48 H48B . . 109.7 ?
C47 C48 H48B . . 109.7 ?
H48A C48 H48B . . 108.2 ?
C48 C49 C50 . . 113.8(5) ?
C48 C49 H49A . . 108.8 ?
C50 C49 H49A . . 108.8 ?
C48 C49 H49B . . 108.8 ?
C50 C49 H49B . . 108.8 ?
H49A C49 H49B . . 107.7 ?
C49 C50 C64 . . 111.7(5) ?
C49 C50 C51 . . 108.5(5) ?
C64 C50 C51 . . 114.8(4) ?
C49 C50 C63 . . 108.6(5) ?
C64 C50 C63 . . 103.9(5) ?
C51 C50 C63 . . 109.2(4) ?
C50 C51 C56 . . 114.3(4) ?
C50 C51 C52 . . 117.0(4) ?
C56 C51 C52 . . 109.6(4) ?
C50 C51 H51 . . 104.8 ?
C56 C51 H51 . . 104.8 ?
C52 C51 H51 . . 104.8 ?
C47 C52 C51 . . 107.5(4) ?
C47 C52 C65 . . 108.4(5) ?
C51 C52 C65 . . 113.6(5) ?
C47 C52 C53 . . 108.6(5) ?
C51 C52 C53 . . 107.2(4) ?
C65 C52 C53 . . 111.5(5) ?
C57 C53 C54 . . 107.8(4) ?
C57 C53 C52 . . 115.0(4) ?
C54 C53 C52 . . 115.5(4) ?
C57 C53 H53 . . 105.9 ?
C54 C53 H53 . . 105.9 ?
C52 C53 H53 . . 105.9 ?
C55 C54 C60 . . 112.2(5) ?
C55 C54 C62 . . 110.8(4) ?
C60 C54 C62 . . 104.7(4) ?
C55 C54 C53 . . 111.5(4) ?
C60 C54 C53 . . 110.4(4) ?
C62 C54 C53 . . 106.9(4) ?
C54 C55 C56 . . 114.3(4) ?
C54 C55 H55A . . 108.7 ?
C56 C55 H55A . . 108.7 ?
C54 C55 H55B . . 108.7 ?
C56 C55 H55B . . 108.7 ?
H55A C55 H55B . . 107.6 ?
C55 C56 C51 . . 110.9(4) ?
C55 C56 H56A . . 109.5 ?
C51 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 108.0 ?
C58 C57 C53 . . 111.9(5) ?
C58 C57 H57A . . 109.2 ?
C53 C57 H57A . . 109.2 ?
C58 C57 H57B . . 109.2 ?
C53 C57 H57B . . 109.2 ?
H57A C57 H57B . . 107.9 ?
C61 C58 C57 . . 108.7(6) ?
C61 C58 C59 . . 105.7(6) ?
C57 C58 C59 . . 109.7(6) ?
C61 C58 H58 . . 110.9 ?
C57 C58 H58 . . 110.9 ?
C59 C58 H58 . . 110.9 ?
C60 C59 C67 . . 127.5(8) ?
C60 C59 C58 . . 113.7(6) ?
C67 C59 C58 . . 118.8(7) ?
C59 C60 C54 . . 113.2(6) ?
C59 C60 H60 . . 123.4 ?
C54 C60 H60 . . 123.4 ?
C58 C61 C62 . . 110.9(6) ?
C58 C61 H61A . . 109.5 ?
C62 C61 H61A . . 109.5 ?
C58 C61 H61B . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 108.0 ?
C66 C62 C54 . . 113.8(5) ?
C66 C62 C61 . . 111.8(5) ?
C54 C62 C61 . . 109.4(5) ?
C66 C62 H62 . . 107.2 ?
C54 C62 H62 . . 107.2 ?
C61 C62 H62 . . 107.2 ?
O5 C63 C50 . . 114.4(5) ?
O5 C63 H63A . . 108.7 ?
C50 C63 H63A . . 108.7 ?
O5 C63 H63B . . 108.7 ?
C50 C63 H63B . . 108.7 ?
H63A C63 H63B . . 107.6 ?
C50 C64 H64A . . 109.5 ?
C50 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C50 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C52 C65 H65A . . 109.5 ?
C52 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
C52 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
O6 C66 C62 . . 114.5(5) ?
O6 C66 H66A . . 108.6 ?
C62 C66 H66A . . 108.6 ?
O6 C66 H66B . . 108.6 ?
C62 C66 H66B . . 108.6 ?
H66A C66 H66B . . 107.6 ?
C68 C67 C69 . . 115.0(8) ?
C68 C67 C59 . . 118.3(7) ?
C69 C67 C59 . . 115.9(6) ?
C68 C67 H67 . . 101.1 ?
C69 C67 H67 . . 101.1 ?
C59 C67 H67 . . 101.1 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C86 O7 H7O . . 109.5 ?
C89 O8 H8O . . 109.4 ?
C71 C70 C75 . . 113.3(5) ?
C71 C70 H70A . . 108.9 ?
C75 C70 H70A . . 108.9 ?
C71 C70 H70B . . 108.9 ?
C75 C70 H70B . . 108.9 ?
H70A C70 H70B . . 107.7 ?
C72 C71 C70 . . 110.4(5) ?
C72 C71 H71A . . 109.6 ?
C70 C71 H71A . . 109.6 ?
C72 C71 H71B . . 109.6 ?
C70 C71 H71B . . 109.6 ?
H71A C71 H71B . . 108.1 ?
C71 C72 C73 . . 113.6(5) ?
C71 C72 H72A . . 108.9 ?
C73 C72 H72A . . 108.9 ?
C71 C72 H72B . . 108.9 ?
C73 C72 H72B . . 108.9 ?
H72A C72 H72B . . 107.7 ?
C86 C73 C72 . . 109.3(5) ?
C86 C73 C74 . . 110.7(4) ?
C72 C73 C74 . . 109.2(4) ?
C86 C73 C87 . . 102.6(5) ?
C72 C73 C87 . . 111.9(5) ?
C74 C73 C87 . . 113.1(5) ?
C76 C74 C73 . . 116.0(4) ?
C76 C74 C75 . . 109.9(4) ?
C73 C74 C75 . . 118.0(4) ?
C76 C74 H74 . . 103.6 ?
C73 C74 H74 . . 103.6 ?
C75 C74 H74 . . 103.6 ?
C70 C75 C79 . . 106.5(4) ?
C70 C75 C88 . . 109.2(4) ?
C79 C75 C88 . . 112.0(4) ?
C70 C75 C74 . . 108.0(4) ?
C79 C75 C74 . . 109.1(4) ?
C88 C75 C74 . . 111.8(4) ?
C74 C76 C77 . . 110.9(4) ?
C74 C76 H76A . . 109.5 ?
C77 C76 H76A . . 109.5 ?
C74 C76 H76B . . 109.5 ?
C77 C76 H76B . . 109.5 ?
H76A C76 H76B . . 108.0 ?
C78 C77 C76 . . 113.8(4) ?
C78 C77 H77A . . 108.8 ?
C76 C77 H77A . . 108.8 ?
C78 C77 H77B . . 108.8 ?
C76 C77 H77B . . 108.8 ?
H77A C77 H77B . . 107.7 ?
C84 C78 C77 . . 114.9(5) ?
C84 C78 C83 . . 107.0(4) ?
C77 C78 C83 . . 110.7(4) ?
C84 C78 C79 . . 108.6(4) ?
C77 C78 C79 . . 110.2(4) ?
C83 C78 C79 . . 104.9(4) ?
C80 C79 C75 . . 115.1(4) ?
C80 C79 C78 . . 107.6(4) ?
C75 C79 C78 . . 115.0(4) ?
C80 C79 H79 . . 106.2 ?
C75 C79 H79 . . 106.2 ?
C78 C79 H79 . . 106.2 ?
C81 C80 C79 . . 111.6(4) ?
C81 C80 H80A . . 109.3 ?
C79 C80 H80A . . 109.3 ?
C81 C80 H80B . . 109.3 ?
C79 C80 H80B . . 109.3 ?
H80A C80 H80B . . 108.0 ?
C85 C81 C82 . . 108.7(5) ?
C85 C81 C80 . . 108.4(5) ?
C82 C81 C80 . . 108.8(6) ?
C85 C81 H81A . . 110.3 ?
C82 C81 H81A . . 110.3 ?
C80 C81 H81A . . 110.3 ?
C81 C82 C83 . . 109.1(5) ?
C81 C82 H82A . . 109.9 ?
C83 C82 H82A . . 109.9 ?
C81 C82 H82B . . 109.9 ?
C83 C82 H82B . . 109.9 ?
H82A C82 H82B . . 108.3 ?
C89 C83 C78 . . 111.2(4) ?
C89 C83 C82 . . 110.3(5) ?
C78 C83 C82 . . 109.4(5) ?
C89 C83 H83A . . 108.6 ?
C78 C83 H83A . . 108.6 ?
C82 C83 H83A . . 108.6 ?
C85 C84 C78 . . 116.3(5) ?
C85 C84 H84 . . 121.8 ?
C78 C84 H84 . . 121.8 ?
C84 C85 C81 . . 112.2(5) ?
C84 C85 C90 . . 127.6(7) ?
C81 C85 C90 . . 120.1(6) ?
O7 C86 C73 . . 115.9(5) ?
O7 C86 H86A . . 108.3 ?
C73 C86 H86A . . 108.3 ?
O7 C86 H86B . . 108.3 ?
C73 C86 H86B . . 108.3 ?
H86A C86 H86B . . 107.4 ?
C73 C87 H87A . . 109.5 ?
C73 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C73 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
C75 C88 H88A . . 109.5 ?
C75 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C75 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
O8 C89 C83 . . 111.6(5) ?
O8 C89 H89A . . 109.3 ?
C83 C89 H89A . . 109.3 ?
O8 C89 H89B . . 109.3 ?
C83 C89 H89B . . 109.3 ?
H89A C89 H89B . . 108.0 ?
C91 C90 C85 . . 116.7(7) ?
C91 C90 C92 . . 112.3(7) ?
C85 C90 C92 . . 113.8(6) ?
C91 C90 H90 . . 104.1 ?
C85 C90 H90 . . 104.1 ?
C92 C90 H90 . . 104.1 ?
C90 C91 H91A . . 109.5 ?
C90 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C90 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C90 C92 H92A . . 109.5 ?
C90 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C90 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C19 . 1.413(7) ?
O1 H1O . 0.8200 ?
O2 C20 . 1.419(6) ?
O2 H2O . 0.8504 ?
C1 C2 . 1.510(7) ?
C1 C6 . 1.513(6) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.522(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C14 . 1.500(7) ?
C3 C4 . 1.545(6) ?
C3 C16 . 1.566(7) ?
C4 C11 . 1.557(7) ?
C4 C5 . 1.566(7) ?
C4 H4 . 0.9800 ?
C5 C10 . 1.523(7) ?
C5 C17 . 1.534(8) ?
C5 C6 . 1.559(6) ?
C6 C7 . 1.560(7) ?
C6 H6 . 0.9800 ?
C7 C19 . 1.510(7) ?
C7 C18 . 1.533(8) ?
C7 C8 . 1.555(7) ?
C8 C9 . 1.487(8) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.546(8) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.522(8) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C15 . 1.498(9) ?
C12 C13 . 1.512(10) ?
C12 H12 . 0.9800 ?
C13 C14 . 1.323(8) ?
C13 C21 . 1.493(9) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.520(7) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C20 . 1.525(7) ?
C16 H16 . 0.9800 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C23 . 1.392(10) ?
C21 C22 . 1.544(11) ?
C21 H21 . 0.9800 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
O3 C42 . 1.413(6) ?
O3 H3O . 0.8201 ?
O4 C43 . 1.453(6) ?
O4 H4O . 0.8200 ?
C24 C25 . 1.524(8) ?
C24 C29 . 1.535(7) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.511(8) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.516(8) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C41 . 1.527(7) ?
C27 C42 . 1.543(7) ?
C27 C28 . 1.555(7) ?
C28 C30 . 1.519(7) ?
C28 C29 . 1.559(7) ?
C28 H28 . 0.9800 ?
C29 C40 . 1.536(7) ?
C29 C33 . 1.560(7) ?
C30 C31 . 1.539(7) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.524(7) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C39 . 1.486(7) ?
C32 C33 . 1.558(7) ?
C32 C37 . 1.570(7) ?
C33 C34 . 1.546(7) ?
C33 H33 . 0.9800 ?
C34 C35 . 1.550(8) ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C38 . 1.483(9) ?
C35 C36 . 1.545(8) ?
C35 H35 . 0.9800 ?
C36 C37 . 1.513(7) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C43 . 1.502(7) ?
C37 H37 . 0.9800 ?
C38 C39 . 1.333(8) ?
C38 C44 . 1.520(8) ?
C39 H39 . 0.9300 ?
C40 H40A . 0.9600 ?
C40 H40B . 0.9600 ?
C40 H40C . 0.9600 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 H43A . 0.9700 ?
C43 H43B . 0.9700 ?
C44 C46 . 1.421(9) ?
C44 C45 . 1.432(9) ?
C44 H44A . 0.9800 ?
C45 H45A . 0.9600 ?
C45 H45B . 0.9600 ?
C45 H45C . 0.9600 ?
C46 H46A . 0.9600 ?
C46 H46B . 0.9600 ?
C46 H46C . 0.9600 ?
O5 C63 . 1.413(7) ?
O5 H5O . 0.8200 ?
O6 C66 . 1.412(6) ?
O6 H6O . 0.8200 ?
C47 C52 . 1.516(7) ?
C47 C48 . 1.526(8) ?
C47 H47A . 0.9700 ?
C47 H47B . 0.9700 ?
C48 C49 . 1.499(9) ?
C48 H48A . 0.9700 ?
C48 H48B . 0.9700 ?
C49 C50 . 1.515(9) ?
C49 H49A . 0.9700 ?
C49 H49B . 0.9700 ?
C50 C64 . 1.529(7) ?
C50 C51 . 1.537(7) ?
C50 C63 . 1.542(8) ?
C51 C56 . 1.541(7) ?
C51 C52 . 1.547(7) ?
C51 H51 . 0.9800 ?
C52 C65 . 1.557(7) ?
C52 C53 . 1.560(7) ?
C53 C57 . 1.548(7) ?
C53 C54 . 1.557(7) ?
C53 H53 . 0.9800 ?
C54 C55 . 1.515(7) ?
C54 C60 . 1.521(7) ?
C54 C62 . 1.538(7) ?
C55 C56 . 1.525(7) ?
C55 H55A . 0.9700 ?
C55 H55B . 0.9700 ?
C56 H56A . 0.9700 ?
C56 H56B . 0.9700 ?
C57 C58 . 1.498(9) ?
C57 H57A . 0.9700 ?
C57 H57B . 0.9700 ?
C58 C61 . 1.481(9) ?
C58 C59 . 1.502(10) ?
C58 H58 . 0.9800 ?
C59 C60 . 1.384(9) ?
C59 C67 . 1.493(8) ?
C60 H60 . 0.9300 ?
C61 C62 . 1.547(8) ?
C61 H61A . 0.9700 ?
C61 H61B . 0.9700 ?
C62 C66 . 1.523(7) ?
C62 H62 . 0.9800 ?
C63 H63A . 0.9700 ?
C63 H63B . 0.9700 ?
C64 H64A . 0.9600 ?
C64 H64B . 0.9600 ?
C64 H64C . 0.9600 ?
C65 H65A . 0.9600 ?
C65 H65B . 0.9600 ?
C65 H65C . 0.9600 ?
C66 H66A . 0.9700 ?
C66 H66B . 0.9700 ?
C67 C68 . 1.417(9) ?
C67 C69 . 1.492(9) ?
C67 H67 . 0.9800 ?
C68 H68A . 0.9600 ?
C68 H68B . 0.9600 ?
C68 H68C . 0.9600 ?
C69 H69A . 0.9600 ?
C69 H69B . 0.9600 ?
C69 H69C . 0.9600 ?
O7 C86 . 1.437(7) ?
O7 H7O . 0.8200 ?
O8 C89 . 1.444(7) ?
O8 H8O . 0.8199 ?
C70 C71 . 1.522(8) ?
C70 C75 . 1.537(7) ?
C70 H70A . 0.9700 ?
C70 H70B . 0.9700 ?
C71 C72 . 1.513(8) ?
C71 H71A . 0.9700 ?
C71 H71B . 0.9700 ?
C72 C73 . 1.531(7) ?
C72 H72A . 0.9700 ?
C72 H72B . 0.9700 ?
C73 C86 . 1.489(8) ?
C73 C74 . 1.536(7) ?
C73 C87 . 1.557(8) ?
C74 C76 . 1.513(7) ?
C74 C75 . 1.547(7) ?
C74 H74 . 0.9800 ?
C75 C79 . 1.542(7) ?
C75 C88 . 1.546(7) ?
C76 C77 . 1.535(7) ?
C76 H76A . 0.9700 ?
C76 H76B . 0.9700 ?
C77 C78 . 1.526(6) ?
C77 H77A . 0.9700 ?
C77 H77B . 0.9700 ?
C78 C84 . 1.493(7) ?
C78 C83 . 1.558(7) ?
C78 C79 . 1.597(6) ?
C79 C80 . 1.539(7) ?
C79 H79 . 0.9800 ?
C80 C81 . 1.534(8) ?
C80 H80A . 0.9700 ?
C80 H80B . 0.9700 ?
C81 C85 . 1.480(9) ?
C81 C82 . 1.516(9) ?
C81 H81A . 0.9800 ?
C82 C83 . 1.577(7) ?
C82 H82A . 0.9700 ?
C82 H82B . 0.9700 ?
C83 C89 . 1.508(7) ?
C83 H83A . 0.9800 ?
C84 C85 . 1.370(8) ?
C84 H84 . 0.9300 ?
C85 C90 . 1.487(8) ?
C86 H86A . 0.9700 ?
C86 H86B . 0.9700 ?
C87 H87A . 0.9600 ?
C87 H87B . 0.9600 ?
C87 H87C . 0.9600 ?
C88 H88A . 0.9600 ?
C88 H88B . 0.9600 ?
C88 H88C . 0.9600 ?
C89 H89A . 0.9700 ?
C89 H89B . 0.9700 ?
C90 C91 . 1.443(9) ?
C90 C92 . 1.497(9) ?
C90 H90 . 0.9800 ?
C91 H91A . 0.9600 ?
C91 H91B . 0.9600 ?
C91 H91C . 0.9600 ?
C92 H92A . 0.9600 ?
C92 H92B . 0.9600 ?
C92 H92C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1O O6 1_454 0.82 1.99 2.717(6) 148
O2 H2O O7 2_655 0.85 1.84 2.692(5) 179
O3 H3O O2 2_646 0.82 1.92 2.712(5) 163
O4 H4O O5 2_547 0.82 2.11 2.694(5) 128
O5 H5O O8 2_556 0.82 1.92 2.682(5) 155
O6 H6O O3 2_657 0.82 2.03 2.704(6) 139
O7 H7O O4 1_654 0.82 2.02 2.692(5) 139
O8 H8O O1 2_545 0.82 1.87 2.677(6) 166
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 53.8(6) ?
C1 C2 C3 C14 . . . . 78.9(5) ?
C1 C2 C3 C4 . . . . -44.0(6) ?
C1 C2 C3 C16 . . . . -161.8(4) ?
C14 C3 C4 C11 . . . . 51.3(6) ?
C2 C3 C4 C11 . . . . 176.4(5) ?
C16 C3 C4 C11 . . . . -62.4(5) ?
C14 C3 C4 C5 . . . . -79.7(5) ?
C2 C3 C4 C5 . . . . 45.4(6) ?
C16 C3 C4 C5 . . . . 166.6(4) ?
C3 C4 C5 C10 . . . . -169.4(5) ?
C11 C4 C5 C10 . . . . 61.7(6) ?
C3 C4 C5 C17 . . . . 71.6(6) ?
C11 C4 C5 C17 . . . . -57.3(6) ?
C3 C4 C5 C6 . . . . -52.3(6) ?
C11 C4 C5 C6 . . . . 178.9(5) ?
C2 C1 C6 C5 . . . . -62.5(5) ?
C2 C1 C6 C7 . . . . 163.7(4) ?
C10 C5 C6 C1 . . . . 176.3(5) ?
C17 C5 C6 C1 . . . . -62.9(6) ?
C4 C5 C6 C1 . . . . 59.4(5) ?
C10 C5 C6 C7 . . . . -50.5(6) ?
C17 C5 C6 C7 . . . . 70.3(6) ?
C4 C5 C6 C7 . . . . -167.4(4) ?
C1 C6 C7 C19 . . . . -60.9(6) ?
C5 C6 C7 C19 . . . . 167.7(5) ?
C1 C6 C7 C18 . . . . 57.1(6) ?
C5 C6 C7 C18 . . . . -74.3(6) ?
C1 C6 C7 C8 . . . . 179.4(4) ?
C5 C6 C7 C8 . . . . 48.0(6) ?
C19 C7 C8 C9 . . . . -170.9(5) ?
C18 C7 C8 C9 . . . . 73.8(6) ?
C6 C7 C8 C9 . . . . -50.7(7) ?
C7 C8 C9 C10 . . . . 56.9(8) ?
C17 C5 C10 C9 . . . . -70.0(6) ?
C6 C5 C10 C9 . . . . 54.1(6) ?
C4 C5 C10 C9 . . . . 169.2(5) ?
C8 C9 C10 C5 . . . . -59.2(7) ?
C3 C4 C11 C12 . . . . 3.1(7) ?
C5 C4 C11 C12 . . . . 135.7(5) ?
C4 C11 C12 C15 . . . . 60.1(7) ?
C4 C11 C12 C13 . . . . -58.3(7) ?
C15 C12 C13 C14 . . . . -59.4(7) ?
C11 C12 C13 C14 . . . . 59.4(7) ?
C15 C12 C13 C21 . . . . 120.3(7) ?
C11 C12 C13 C21 . . . . -120.9(7) ?
C21 C13 C14 C3 . . . . -179.8(6) ?
C12 C13 C14 C3 . . . . -0.2(8) ?
C2 C3 C14 C13 . . . . 179.2(5) ?
C4 C3 C14 C13 . . . . -56.4(6) ?
C16 C3 C14 C13 . . . . 56.9(6) ?
C13 C12 C15 C16 . . . . 57.1(7) ?
C11 C12 C15 C16 . . . . -61.7(7) ?
C12 C15 C16 C20 . . . . -123.7(6) ?
C12 C15 C16 C3 . . . . -0.6(7) ?
C14 C3 C16 C15 . . . . -53.7(5) ?
C2 C3 C16 C15 . . . . -176.9(4) ?
C4 C3 C16 C15 . . . . 61.7(5) ?
C14 C3 C16 C20 . . . . 69.2(5) ?
C2 C3 C16 C20 . . . . -54.0(6) ?
C4 C3 C16 C20 . . . . -175.3(4) ?
C18 C7 C19 O1 . . . . -176.5(5) ?
C8 C7 C19 O1 . . . . 65.9(6) ?
C6 C7 C19 O1 . . . . -54.2(7) ?
C15 C16 C20 O2 . . . . -54.4(6) ?
C3 C16 C20 O2 . . . . -176.3(4) ?
C14 C13 C21 C23 . . . . 94.8(11) ?
C12 C13 C21 C23 . . . . -84.9(10) ?
C14 C13 C21 C22 . . . . -7.0(11) ?
C12 C13 C21 C22 . . . . 173.4(7) ?
C29 C24 C25 C26 . . . . -58.6(7) ?
C24 C25 C26 C27 . . . . 59.1(7) ?
C25 C26 C27 C41 . . . . 73.3(6) ?
C25 C26 C27 C42 . . . . -171.9(5) ?
C25 C26 C27 C28 . . . . -54.0(6) ?
C26 C27 C28 C30 . . . . -177.1(4) ?
C41 C27 C28 C30 . . . . 56.9(6) ?
C42 C27 C28 C30 . . . . -59.5(5) ?
C26 C27 C28 C29 . . . . 51.0(6) ?
C41 C27 C28 C29 . . . . -75.0(6) ?
C42 C27 C28 C29 . . . . 168.6(4) ?
C25 C24 C29 C40 . . . . -69.1(6) ?
C25 C24 C29 C28 . . . . 53.4(6) ?
C25 C24 C29 C33 . . . . 169.5(4) ?
C30 C28 C29 C24 . . . . 174.9(4) ?
C27 C28 C29 C24 . . . . -50.9(5) ?
C30 C28 C29 C40 . . . . -65.3(5) ?
C27 C28 C29 C40 . . . . 68.9(5) ?
C30 C28 C29 C33 . . . . 58.8(5) ?
C27 C28 C29 C33 . . . . -167.1(4) ?
C27 C28 C30 C31 . . . . 164.4(4) ?
C29 C28 C30 C31 . . . . -60.9(5) ?
C28 C30 C31 C32 . . . . 55.6(6) ?
C30 C31 C32 C39 . . . . 77.3(5) ?
C30 C31 C32 C33 . . . . -47.3(5) ?
C30 C31 C32 C37 . . . . -164.0(4) ?
C39 C32 C33 C34 . . . . 49.8(6) ?
C31 C32 C33 C34 . . . . 176.7(4) ?
C37 C32 C33 C34 . . . . -63.5(5) ?
C39 C32 C33 C29 . . . . -79.1(5) ?
C31 C32 C33 C29 . . . . 47.8(5) ?
C37 C32 C33 C29 . . . . 167.6(4) ?
C24 C29 C33 C34 . . . . 63.8(6) ?
C40 C29 C33 C34 . . . . -55.5(6) ?
C28 C29 C33 C34 . . . . 180.0(4) ?
C24 C29 C33 C32 . . . . -169.6(4) ?
C40 C29 C33 C32 . . . . 71.1(5) ?
C28 C29 C33 C32 . . . . -53.5(5) ?
C32 C33 C34 C35 . . . . 3.3(6) ?
C29 C33 C34 C35 . . . . 133.6(5) ?
C33 C34 C35 C38 . . . . -58.3(6) ?
C33 C34 C35 C36 . . . . 60.5(7) ?
C38 C35 C36 C37 . . . . 54.0(6) ?
C34 C35 C36 C37 . . . . -64.2(7) ?
C35 C36 C37 C43 . . . . -121.4(5) ?
C35 C36 C37 C32 . . . . 2.8(6) ?
C39 C32 C37 C43 . . . . 69.6(5) ?
C31 C32 C37 C43 . . . . -54.4(5) ?
C33 C32 C37 C43 . . . . -173.8(4) ?
C39 C32 C37 C36 . . . . -55.9(5) ?
C31 C32 C37 C36 . . . . -179.9(4) ?
C33 C32 C37 C36 . . . . 60.6(5) ?
C36 C35 C38 C39 . . . . -56.5(7) ?
C34 C35 C38 C39 . . . . 60.1(7) ?
C36 C35 C38 C44 . . . . 117.5(6) ?
C34 C35 C38 C44 . . . . -125.9(6) ?
C35 C38 C39 C32 . . . . -2.7(7) ?
C44 C38 C39 C32 . . . . -176.9(5) ?
C31 C32 C39 C38 . . . . -178.8(5) ?
C33 C32 C39 C38 . . . . -54.0(6) ?
C37 C32 C39 C38 . . . . 59.4(6) ?
C26 C27 C42 O3 . . . . 63.9(6) ?
C41 C27 C42 O3 . . . . -176.2(5) ?
C28 C27 C42 O3 . . . . -53.5(6) ?
C36 C37 C43 O4 . . . . -51.1(6) ?
C32 C37 C43 O4 . . . . -174.8(4) ?
C39 C38 C44 C46 . . . . -116.5(9) ?
C35 C38 C44 C46 . . . . 70.2(9) ?
C39 C38 C44 C45 . . . . 108.7(8) ?
C35 C38 C44 C45 . . . . -64.6(10) ?
C52 C47 C48 C49 . . . . -58.0(8) ?
C47 C48 C49 C50 . . . . 57.5(8) ?
C48 C49 C50 C64 . . . . 74.2(7) ?
C48 C49 C50 C51 . . . . -53.3(7) ?
C48 C49 C50 C63 . . . . -171.8(5) ?
C49 C50 C51 C56 . . . . -179.1(5) ?
C64 C50 C51 C56 . . . . 55.2(6) ?
C63 C50 C51 C56 . . . . -60.9(6) ?
C49 C50 C51 C52 . . . . 50.8(6) ?
C64 C50 C51 C52 . . . . -74.9(6) ?
C63 C50 C51 C52 . . . . 169.0(5) ?
C48 C47 C52 C51 . . . . 52.9(7) ?
C48 C47 C52 C65 . . . . -70.2(7) ?
C48 C47 C52 C53 . . . . 168.5(5) ?
C50 C51 C52 C47 . . . . -50.6(6) ?
C56 C51 C52 C47 . . . . 177.1(5) ?
C50 C51 C52 C65 . . . . 69.3(6) ?
C56 C51 C52 C65 . . . . -63.0(6) ?
C50 C51 C52 C53 . . . . -167.2(4) ?
C56 C51 C52 C53 . . . . 60.5(5) ?
C47 C52 C53 C57 . . . . 63.3(6) ?
C51 C52 C53 C57 . . . . 179.1(5) ?
C65 C52 C53 C57 . . . . -56.0(6) ?
C47 C52 C53 C54 . . . . -170.1(5) ?
C51 C52 C53 C54 . . . . -54.3(6) ?
C65 C52 C53 C54 . . . . 70.6(6) ?
C57 C53 C54 C55 . . . . 177.0(5) ?
C52 C53 C54 C55 . . . . 46.8(6) ?
C57 C53 C54 C60 . . . . 51.6(6) ?
C52 C53 C54 C60 . . . . -78.6(6) ?
C57 C53 C54 C62 . . . . -61.8(5) ?
C52 C53 C54 C62 . . . . 168.0(4) ?
C60 C54 C55 C56 . . . . 78.9(5) ?
C62 C54 C55 C56 . . . . -164.5(4) ?
C53 C54 C55 C56 . . . . -45.6(6) ?
C54 C55 C56 C51 . . . . 54.5(6) ?
C50 C51 C56 C55 . . . . 164.1(4) ?
C52 C51 C56 C55 . . . . -62.2(6) ?
C54 C53 C57 C58 . . . . 3.9(7) ?
C52 C53 C57 C58 . . . . 134.3(6) ?
C53 C57 C58 C61 . . . . 57.9(8) ?
C53 C57 C58 C59 . . . . -57.3(7) ?
C61 C58 C59 C60 . . . . -61.3(7) ?
C57 C58 C59 C60 . . . . 55.8(7) ?
C61 C58 C59 C67 . . . . 118.2(6) ?
C57 C58 C59 C67 . . . . -124.8(6) ?
C67 C59 C60 C54 . . . . -177.6(6) ?
C58 C59 C60 C54 . . . . 1.8(7) ?
C55 C54 C60 C59 . . . . 178.0(5) ?
C62 C54 C60 C59 . . . . 57.8(6) ?
C53 C54 C60 C59 . . . . -57.0(6) ?
C57 C58 C61 C62 . . . . -60.8(8) ?
C59 C58 C61 C62 . . . . 56.9(7) ?
C55 C54 C62 C66 . . . . -53.2(6) ?
C60 C54 C62 C66 . . . . 67.9(6) ?
C53 C54 C62 C66 . . . . -174.9(4) ?
C55 C54 C62 C61 . . . . -179.0(5) ?
C60 C54 C62 C61 . . . . -57.9(6) ?
C53 C54 C62 C61 . . . . 59.3(6) ?
C58 C61 C62 C66 . . . . -125.4(6) ?
C58 C61 C62 C54 . . . . 1.5(8) ?
C49 C50 C63 O5 . . . . 65.7(6) ?
C64 C50 C63 O5 . . . . -175.3(5) ?
C51 C50 C63 O5 . . . . -52.4(7) ?
C54 C62 C66 O6 . . . . -173.7(4) ?
C61 C62 C66 O6 . . . . -49.1(7) ?
C60 C59 C67 C68 . . . . 38.7(11) ?
C58 C59 C67 C68 . . . . -140.7(8) ?
C60 C59 C67 C69 . . . . -104.0(9) ?
C58 C59 C67 C69 . . . . 76.6(10) ?
C75 C70 C71 C72 . . . . -58.5(7) ?
C70 C71 C72 C73 . . . . 57.4(7) ?
C71 C72 C73 C86 . . . . -172.2(5) ?
C71 C72 C73 C74 . . . . -51.0(7) ?
C71 C72 C73 C87 . . . . 74.9(7) ?
C86 C73 C74 C76 . . . . -57.7(6) ?
C72 C73 C74 C76 . . . . -178.0(5) ?
C87 C73 C74 C76 . . . . 56.7(7) ?
C86 C73 C74 C75 . . . . 168.8(5) ?
C72 C73 C74 C75 . . . . 48.4(6) ?
C87 C73 C74 C75 . . . . -76.8(6) ?
C71 C70 C75 C79 . . . . 169.6(5) ?
C71 C70 C75 C88 . . . . -69.3(6) ?
C71 C70 C75 C74 . . . . 52.5(6) ?
C76 C74 C75 C70 . . . . 174.9(5) ?
C73 C74 C75 C70 . . . . -49.0(6) ?
C76 C74 C75 C79 . . . . 59.4(5) ?
C73 C74 C75 C79 . . . . -164.5(4) ?
C76 C74 C75 C88 . . . . -64.9(5) ?
C73 C74 C75 C88 . . . . 71.2(6) ?
C73 C74 C76 C77 . . . . 160.6(4) ?
C75 C74 C76 C77 . . . . -62.3(6) ?
C74 C76 C77 C78 . . . . 57.4(6) ?
C76 C77 C78 C84 . . . . 75.7(6) ?
C76 C77 C78 C83 . . . . -163.0(4) ?
C76 C77 C78 C79 . . . . -47.4(6) ?
C70 C75 C79 C80 . . . . 65.6(6) ?
C88 C75 C79 C80 . . . . -53.8(6) ?
C74 C75 C79 C80 . . . . -178.1(4) ?
C70 C75 C79 C78 . . . . -168.6(4) ?
C88 C75 C79 C78 . . . . 72.0(5) ?
C74 C75 C79 C78 . . . . -52.3(5) ?
C84 C78 C79 C80 . . . . 49.3(6) ?
C77 C78 C79 C80 . . . . 175.9(5) ?
C83 C78 C79 C80 . . . . -64.9(5) ?
C84 C78 C79 C75 . . . . -80.3(5) ?
C77 C78 C79 C75 . . . . 46.3(6) ?
C83 C78 C79 C75 . . . . 165.6(4) ?
C75 C79 C80 C81 . . . . 135.3(5) ?
C78 C79 C80 C81 . . . . 5.8(7) ?
C79 C80 C81 C85 . . . . -59.9(7) ?
C79 C80 C81 C82 . . . . 58.2(7) ?
C85 C81 C82 C83 . . . . 56.9(6) ?
C80 C81 C82 C83 . . . . -60.9(7) ?
C84 C78 C83 C89 . . . . 68.6(6) ?
C77 C78 C83 C89 . . . . -57.3(6) ?
C79 C78 C83 C89 . . . . -176.1(4) ?
C84 C78 C83 C82 . . . . -53.5(6) ?
C77 C78 C83 C82 . . . . -179.4(4) ?
C79 C78 C83 C82 . . . . 61.8(5) ?
C81 C82 C83 C89 . . . . -122.6(6) ?
C81 C82 C83 C78 . . . . 0.0(7) ?
C77 C78 C84 C85 . . . . 178.9(5) ?
C83 C78 C84 C85 . . . . 55.5(6) ?
C79 C78 C84 C85 . . . . -57.3(6) ?
C78 C84 C85 C81 . . . . 2.1(8) ?
C78 C84 C85 C90 . . . . -176.1(6) ?
C82 C81 C85 C84 . . . . -61.0(7) ?
C80 C81 C85 C84 . . . . 57.1(7) ?
C82 C81 C85 C90 . . . . 117.4(6) ?
C80 C81 C85 C90 . . . . -124.5(6) ?
C72 C73 C86 O7 . . . . 63.6(6) ?
C74 C73 C86 O7 . . . . -56.6(6) ?
C87 C73 C86 O7 . . . . -177.6(5) ?
C78 C83 C89 O8 . . . . -175.5(4) ?
C82 C83 C89 O8 . . . . -53.9(6) ?
C84 C85 C90 C91 . . . . 34.4(11) ?
C81 C85 C90 C91 . . . . -143.6(8) ?
C84 C85 C90 C92 . . . . -98.9(9) ?
C81 C85 C90 C92 . . . . 83.1(9) ?
