#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:38:37 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/32/4133254.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_4133254
loop_
_publ_author_name
'Rösel, Sören'
'Becker, Jonathan'
'Allen, Wesley D.'
'Schreiner, Peter R.'
_publ_section_title
;
 Probing the Delicate Balance between Pauli Repulsion and London
 Dispersion with Triphenylmethyl Derivatives.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14421
_journal_page_last               14432
_journal_paper_doi               10.1021/jacs.8b09145
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C200 H240 O2'
_chemical_formula_weight         2675.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                96.565(4)
_cell_angle_beta                 110.299(4)
_cell_angle_gamma                111.443(4)
_cell_formula_units_Z            1
_cell_length_a                   16.1705(17)
_cell_length_b                   16.7215(17)
_cell_length_c                   17.0809(17)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      2.37
_cell_volume                     3875.0(7)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            145420
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.144
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         16338
_refine_ls_number_restraints     7116
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0578P)²+1.9815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12260
_reflns_number_total             16338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            D18049.cif
_cod_data_source_block           D18049
_cod_database_code               4133254
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.05112(6) 0.50764(6) 0.52361(6) 0.0102(2) Uani 1 1 d . U . . .
C1 C 0.09891(10) 0.58799(9) 0.59531(8) 0.0097(3) Uani 1 1 d . U . . .
C11 C 0.05566(10) 0.57394(9) 0.66250(9) 0.0101(3) Uani 1 1 d . U . . .
C12 C 0.11319(10) 0.58084(9) 0.74678(9) 0.0111(3) Uani 1 1 d . U . . .
H12 H 0.180066 0.593610 0.762789 0.013 Uiso 1 1 calc R U . . .
C13 C 0.07549(10) 0.56950(9) 0.80928(9) 0.0123(3) Uani 1 1 d D U . . .
C14 C -0.02146(10) 0.55416(9) 0.78550(9) 0.0125(3) Uani 1 1 d . U . . .
H14 H -0.047638 0.547135 0.827541 0.015 Uiso 1 1 calc R U . . .
C15 C -0.08204(10) 0.54872(9) 0.70073(9) 0.0108(3) Uani 1 1 d . U . . .
C16 C -0.04191(10) 0.55859(9) 0.64038(9) 0.0104(3) Uani 1 1 d . U . . .
H16 H -0.081592 0.554828 0.582759 0.013 Uiso 1 1 calc R U . . .
C21 C 0.1475(11) 0.5764(11) 0.8993(8) 0.0148(7) Uani 0.407(18) 1 d D U P A 1
C22 C 0.2363(11) 0.6696(10) 0.9381(9) 0.0192(19) Uani 0.407(18) 1 d D U P A 1
H22A H 0.269172 0.680367 0.898450 0.023 Uiso 0.407(18) 1 calc R U P A 1
H22B H 0.213883 0.716602 0.944916 0.023 Uiso 0.407(18) 1 calc R U P A 1
C23 C 0.3081(10) 0.6733(9) 1.0265(9) 0.033(2) Uani 0.407(18) 1 d D U P A 1
H23 H 0.364961 0.733818 1.051386 0.039 Uiso 0.407(18) 1 calc R U P A 1
C24 C 0.2609(11) 0.6570(9) 1.0892(9) 0.033(2) Uani 0.407(18) 1 d D U P A 1
H24A H 0.309033 0.659385 1.145489 0.039 Uiso 0.407(18) 1 calc R U P A 1
H24B H 0.239794 0.704286 1.099628 0.039 Uiso 0.407(18) 1 calc R U P A 1
C25 C 0.1734(10) 0.5666(9) 1.0525(9) 0.025(2) Uani 0.407(18) 1 d D U P A 1
H25 H 0.141073 0.556914 1.093202 0.030 Uiso 0.407(18) 1 calc R U P A 1
C26 C 0.1008(10) 0.5636(12) 0.9642(11) 0.0207(11) Uani 0.407(18) 1 d D U P A 1
H26A H 0.042120 0.505301 0.940515 0.025 Uiso 0.407(18) 1 calc R U P A 1
H26B H 0.079506 0.611216 0.972304 0.025 Uiso 0.407(18) 1 calc R U P A 1
C27 C 0.1872(11) 0.5065(10) 0.8915(9) 0.0215(10) Uani 0.407(18) 1 d D U P A 1
H27A H 0.219642 0.516578 0.851460 0.026 Uiso 0.407(18) 1 calc R U P A 1
H27B H 0.131982 0.445996 0.866397 0.026 Uiso 0.407(18) 1 calc R U P A 1
C28 C 0.2609(9) 0.5114(9) 0.9802(8) 0.0303(11) Uani 0.407(18) 1 d D U P A 1
H28 H 0.285523 0.465424 0.973340 0.036 Uiso 0.407(18) 1 calc R U P A 1
C29 C 0.2074(9) 0.4938(8) 1.0401(9) 0.0349(11) Uani 0.407(18) 1 d D U P A 1
H29A H 0.150179 0.434499 1.013950 0.042 Uiso 0.407(18) 1 calc R U P A 1
H29B H 0.251998 0.493917 1.097101 0.042 Uiso 0.407(18) 1 calc R U P A 1
C30 C 0.3452(9) 0.6040(9) 1.0173(10) 0.037(2) Uani 0.407(18) 1 d D U P A 1
H30A H 0.392870 0.608501 1.074848 0.044 Uiso 0.407(18) 1 calc R U P A 1
H30B H 0.379116 0.614716 0.978498 0.044 Uiso 0.407(18) 1 calc R U P A 1
C21A C 0.1409(8) 0.5671(8) 0.8978(6) 0.0148(7) Uani 0.593(18) 1 d D U P A 2
C22A C 0.2345(8) 0.6553(7) 0.9445(7) 0.0258(17) Uani 0.593(18) 1 d D U P A 2
H22C H 0.216442 0.704432 0.956670 0.031 Uiso 0.593(18) 1 calc R U P A 2
H22D H 0.268321 0.668802 0.905903 0.031 Uiso 0.593(18) 1 calc R U P A 2
C23A C 0.3047(6) 0.6512(6) 1.0302(6) 0.0315(17) Uani 0.593(18) 1 d D U P A 2
H23A H 0.365267 0.709011 1.058540 0.038 Uiso 0.593(18) 1 calc R U P A 2
C24A C 0.2501(8) 0.6338(7) 1.0893(6) 0.0321(17) Uani 0.593(18) 1 d D U P A 2
H24C H 0.293306 0.631864 1.145954 0.039 Uiso 0.593(18) 1 calc R U P A 2
H24D H 0.231294 0.682734 1.100007 0.039 Uiso 0.593(18) 1 calc R U P A 2
C25A C 0.1589(7) 0.5451(7) 1.0452(7) 0.0278(16) Uani 0.593(18) 1 d D U P A 2
H25A H 0.124412 0.533424 1.084135 0.033 Uiso 0.593(18) 1 calc R U P A 2
C26A C 0.0891(7) 0.5477(8) 0.9587(7) 0.0207(11) Uani 0.593(18) 1 d D U P A 2
H26C H 0.067785 0.594731 0.969320 0.025 Uiso 0.593(18) 1 calc R U P A 2
H26D H 0.030303 0.489562 0.930933 0.025 Uiso 0.593(18) 1 calc R U P A 2
C27A C 0.1713(8) 0.4915(7) 0.8824(6) 0.0215(10) Uani 0.593(18) 1 d D U P A 2
H27C H 0.112099 0.433722 0.853541 0.026 Uiso 0.593(18) 1 calc R U P A 2
H27D H 0.205082 0.502287 0.843495 0.026 Uiso 0.593(18) 1 calc R U P A 2
C28A C 0.2393(6) 0.4868(7) 0.9684(5) 0.0303(11) Uani 0.593(18) 1 d D U P A 2
H28A H 0.257501 0.437016 0.957023 0.036 Uiso 0.593(18) 1 calc R U P A 2
C29A C 0.1872(7) 0.4700(7) 1.0288(6) 0.0349(11) Uani 0.593(18) 1 d D U P A 2
H29C H 0.127889 0.412246 1.001685 0.042 Uiso 0.593(18) 1 calc R U P A 2
H29D H 0.231157 0.467086 1.084458 0.042 Uiso 0.593(18) 1 calc R U P A 2
C30A C 0.3308(6) 0.5741(7) 1.0113(6) 0.0341(16) Uani 0.593(18) 1 d D U P A 2
H30C H 0.364970 0.585185 0.972701 0.041 Uiso 0.593(18) 1 calc R U P A 2
H30D H 0.375591 0.570613 1.066228 0.041 Uiso 0.593(18) 1 calc R U P A 2
C31 C -0.18681(10) 0.53796(9) 0.67667(9) 0.0123(3) Uani 1 1 d D U . . .
C32 C -0.24364(11) 0.46513(11) 0.71055(10) 0.0197(3) Uani 1 1 d D U . . .
H32A H -0.249210 0.406724 0.683415 0.024 Uiso 1 1 calc R U . . .
H32B H -0.207056 0.479082 0.774157 0.024 Uiso 1 1 calc R U . . .
C33 C -0.34663(11) 0.45879(12) 0.68993(11) 0.0252(4) Uani 1 1 d D U . . .
H33 H -0.381324 0.411690 0.713355 0.030 Uiso 1 1 calc R U . . .
C34 C -0.33941(12) 0.54826(13) 0.73107(10) 0.0272(4) Uani 1 1 d D U . . .
H34A H -0.405892 0.543895 0.717396 0.033 Uiso 1 1 calc R U . . .
H34B H -0.303651 0.564077 0.794980 0.033 Uiso 1 1 calc R U . . .
C35 C -0.28584(12) 0.62024(12) 0.69630(11) 0.0249(4) Uani 1 1 d D U . . .
H35 H -0.281033 0.678946 0.723473 0.030 Uiso 1 1 calc R U . . .
C36 C -0.18253(11) 0.62711(10) 0.71837(10) 0.0197(3) Uani 1 1 d D U . . .
H36A H -0.145990 0.643118 0.782202 0.024 Uiso 1 1 calc R U . . .
H36B H -0.147033 0.675115 0.697106 0.024 Uiso 1 1 calc R U . . .
C37 C -0.24638(11) 0.51408(11) 0.57752(9) 0.0191(3) Uani 1 1 d D U . . .
H37A H -0.212449 0.560916 0.554268 0.023 Uiso 1 1 calc R U . . .
H37B H -0.250752 0.456688 0.549234 0.023 Uiso 1 1 calc R U . . .
C38 C -0.35019(11) 0.50618(12) 0.55624(10) 0.0230(4) Uani 1 1 d D U . . .
H38 H -0.387362 0.490423 0.491834 0.028 Uiso 1 1 calc R U . . .
C39 C -0.34253(12) 0.59573(12) 0.59778(11) 0.0274(4) Uani 1 1 d D U . . .
H39A H -0.408909 0.591891 0.583448 0.033 Uiso 1 1 calc R U . . .
H39B H -0.308413 0.642599 0.574668 0.033 Uiso 1 1 calc R U . . .
C40 C -0.40400(12) 0.43369(12) 0.59107(11) 0.0288(4) Uani 1 1 d D U . . .
H40A H -0.409439 0.375327 0.563966 0.035 Uiso 1 1 calc R U . . .
H40B H -0.470897 0.428469 0.576714 0.035 Uiso 1 1 calc R U . . .
C41 C 0.20172(10) 0.59167(9) 0.62814(8) 0.0104(3) Uani 1 1 d . U . . .
C42 C 0.28355(10) 0.66640(9) 0.63986(9) 0.0114(3) Uani 1 1 d . U . . .
H42 H 0.277589 0.719269 0.630234 0.014 Uiso 1 1 calc R U . . .
C43 C 0.37555(10) 0.66543(9) 0.66582(9) 0.0133(3) Uani 1 1 d D U . . .
C44 C 0.38218(10) 0.58776(9) 0.68189(9) 0.0133(3) Uani 1 1 d . U . . .
H44 H 0.444135 0.586430 0.700171 0.016 Uiso 1 1 calc R U . . .
C45 C 0.30022(10) 0.51111(9) 0.67197(9) 0.0114(3) Uani 1 1 d D U . . .
C46 C 0.21037(10) 0.51408(9) 0.64373(8) 0.0104(3) Uani 1 1 d . U . . .
H46 H 0.153610 0.462558 0.634772 0.012 Uiso 1 1 calc R U . . .
C51 C 0.4641(5) 0.7501(5) 0.6772(5) 0.0160(4) Uani 0.626(7) 1 d D U P B 1
C52 C 0.4393(3) 0.7995(3) 0.6075(3) 0.0363(11) Uani 0.626(7) 1 d D U P B 1
H52A H 0.415338 0.759510 0.549240 0.044 Uiso 0.626(7) 1 calc R U P B 1
H52B H 0.386442 0.815306 0.609121 0.044 Uiso 0.626(7) 1 calc R U P B 1
C53 C 0.5297(3) 0.8850(3) 0.6233(3) 0.0318(10) Uani 0.626(7) 1 d D U P B 1
H53 H 0.510945 0.916296 0.578377 0.038 Uiso 0.626(7) 1 calc R U P B 1
C54 C 0.5644(3) 0.9458(3) 0.7128(4) 0.0344(10) Uani 0.626(7) 1 d D U P B 1
H54A H 0.511421 0.960914 0.715320 0.041 Uiso 0.626(7) 1 calc R U P B 1
H54B H 0.621472 1.002083 0.723482 0.041 Uiso 0.626(7) 1 calc R U P B 1
C55 C 0.5929(3) 0.8993(3) 0.7827(3) 0.0385(11) Uani 0.626(7) 1 d D U P B 1
H55 H 0.618487 0.940099 0.841784 0.046 Uiso 0.626(7) 1 calc R U P B 1
C56 C 0.5024(4) 0.8139(4) 0.7668(3) 0.0322(12) Uani 0.626(7) 1 d D U P B 1
H56A H 0.519717 0.783687 0.812323 0.039 Uiso 0.626(7) 1 calc R U P B 1
H56B H 0.450306 0.829832 0.770497 0.039 Uiso 0.626(7) 1 calc R U P B 1
C57 C 0.5459(5) 0.7280(4) 0.6702(4) 0.0277(12) Uani 0.626(7) 1 d D U P B 1
H57A H 0.520849 0.686692 0.612292 0.033 Uiso 0.626(7) 1 calc R U P B 1
H57B H 0.565793 0.697502 0.714609 0.033 Uiso 0.626(7) 1 calc R U P B 1
C58 C 0.6357(6) 0.8133(5) 0.6831(4) 0.0360(9) Uani 0.626(7) 1 d D U P B 1
H58 H 0.687919 0.797034 0.678789 0.043 Uiso 0.626(7) 1 calc R U P B 1
C59 C 0.6728(5) 0.8734(5) 0.7736(5) 0.0465(15) Uani 0.626(7) 1 d D U P B 1
H59A H 0.731677 0.928205 0.784718 0.056 Uiso 0.626(7) 1 calc R U P B 1
H59B H 0.691676 0.841861 0.817421 0.056 Uiso 0.626(7) 1 calc R U P B 1
C60 C 0.6090(4) 0.8622(4) 0.6169(4) 0.0427(11) Uani 0.626(7) 1 d D U P B 1
H60A H 0.667209 0.917550 0.627732 0.051 Uiso 0.626(7) 1 calc R U P B 1
H60B H 0.585965 0.824136 0.557888 0.051 Uiso 0.626(7) 1 calc R U P B 1
C51A C 0.4649(9) 0.7469(8) 0.6748(8) 0.0160(4) Uani 0.374(7) 1 d D U P B 2
C52A C 0.4370(6) 0.7687(5) 0.5869(6) 0.0363(11) Uani 0.374(7) 1 d D U P B 2
H52C H 0.378006 0.779560 0.573489 0.044 Uiso 0.374(7) 1 calc R U P B 2
H52D H 0.420926 0.716846 0.540541 0.044 Uiso 0.374(7) 1 calc R U P B 2
C53A C 0.5216(5) 0.8520(5) 0.5881(6) 0.0407(17) Uani 0.374(7) 1 d D U P B 2
H53A H 0.503584 0.865052 0.530389 0.049 Uiso 0.374(7) 1 calc R U P B 2
C54A C 0.5424(5) 0.9293(5) 0.6582(7) 0.0376(17) Uani 0.374(7) 1 d D U P B 2
H54C H 0.482966 0.939448 0.644811 0.045 Uiso 0.374(7) 1 calc R U P B 2
H54D H 0.595039 0.984064 0.659150 0.045 Uiso 0.374(7) 1 calc R U P B 2
C55A C 0.5732(5) 0.9129(5) 0.7467(6) 0.0394(17) Uani 0.374(7) 1 d D U P B 2
H55A H 0.585752 0.965335 0.791321 0.047 Uiso 0.374(7) 1 calc R U P B 2
C56A C 0.4874(8) 0.8280(6) 0.7428(7) 0.042(2) Uani 0.374(7) 1 d D U P B 2
H56C H 0.504803 0.816085 0.800382 0.050 Uiso 0.374(7) 1 calc R U P B 2
H56D H 0.428200 0.838634 0.728881 0.050 Uiso 0.374(7) 1 calc R U P B 2
C57A C 0.5586(9) 0.7340(8) 0.6985(7) 0.034(2) Uani 0.374(7) 1 d D U P B 2
H57C H 0.546884 0.681956 0.655076 0.041 Uiso 0.374(7) 1 calc R U P B 2
H57D H 0.576993 0.721849 0.755962 0.041 Uiso 0.374(7) 1 calc R U P B 2
C58A C 0.6429(10) 0.8183(9) 0.7014(8) 0.0360(9) Uani 0.374(7) 1 d D U P B 2
H58A H 0.702919 0.808088 0.715216 0.043 Uiso 0.374(7) 1 calc R U P B 2
C59A C 0.6629(8) 0.8956(8) 0.7716(8) 0.050(3) Uani 0.374(7) 1 d D U P B 2
H59C H 0.677744 0.880802 0.827902 0.061 Uiso 0.374(7) 1 calc R U P B 2
H59D H 0.719978 0.949525 0.777745 0.061 Uiso 0.374(7) 1 calc R U P B 2
C60A C 0.6126(8) 0.8363(7) 0.6127(8) 0.0427(11) Uani 0.374(7) 1 d D U P B 2
H60C H 0.666973 0.889390 0.613436 0.051 Uiso 0.374(7) 1 calc R U P B 2
H60D H 0.600166 0.784543 0.568276 0.051 Uiso 0.374(7) 1 calc R U P B 2
C61 C 0.3123(10) 0.4303(6) 0.6984(7) 0.0122(8) Uani 0.58(2) 1 d D U P C 1
C62 C 0.3810(7) 0.4602(6) 0.7966(5) 0.0098(11) Uani 0.58(2) 1 d D U P C 1
H62A H 0.444582 0.509576 0.807982 0.012 Uiso 0.58(2) 1 calc R U P C 1
H62B H 0.351388 0.482366 0.830633 0.012 Uiso 0.58(2) 1 calc R U P C 1
C63 C 0.3976(6) 0.3813(5) 0.8247(5) 0.0131(12) Uani 0.58(2) 1 d D U P C 1
H63 H 0.441922 0.401529 0.888094 0.016 Uiso 0.58(2) 1 calc R U P C 1
C64 C 0.3004(6) 0.3055(6) 0.8087(6) 0.0222(13) Uani 0.58(2) 1 d D U P C 1
H64A H 0.269912 0.326430 0.842672 0.027 Uiso 0.58(2) 1 calc R U P C 1
H64B H 0.311557 0.255205 0.827778 0.027 Uiso 0.58(2) 1 calc R U P C 1
C65 C 0.2318(6) 0.2739(6) 0.7118(6) 0.0205(13) Uani 0.58(2) 1 d D U P C 1
H65 H 0.167725 0.224634 0.701609 0.025 Uiso 0.58(2) 1 calc R U P C 1
C66 C 0.2148(8) 0.3530(8) 0.6834(7) 0.0204(13) Uani 0.58(2) 1 d D U P C 1
H66A H 0.169522 0.332886 0.621057 0.024 Uiso 0.58(2) 1 calc R U P C 1
H66B H 0.184205 0.374359 0.716911 0.024 Uiso 0.58(2) 1 calc R U P C 1
C67 C 0.3587(12) 0.3935(9) 0.6472(9) 0.0174(8) Uani 0.58(2) 1 d D U P C 1
H67A H 0.314819 0.372895 0.584460 0.021 Uiso 0.58(2) 1 calc R U P C 1
H67B H 0.421741 0.441909 0.655916 0.021 Uiso 0.58(2) 1 calc R U P C 1
C68 C 0.3765(8) 0.3154(8) 0.6767(7) 0.0206(10) Uani 0.58(2) 1 d D U P C 1
H68 H 0.407488 0.293588 0.643042 0.025 Uiso 0.58(2) 1 calc R U P C 1
C69 C 0.2780(7) 0.2394(6) 0.6599(6) 0.0237(14) Uani 0.58(2) 1 d D U P C 1
H69A H 0.234051 0.218743 0.597139 0.028 Uiso 0.58(2) 1 calc R U P C 1
H69B H 0.288208 0.188302 0.677880 0.028 Uiso 0.58(2) 1 calc R U P C 1
C70 C 0.4450(7) 0.3483(8) 0.7736(6) 0.0178(15) Uani 0.58(2) 1 d D U P C 1
H70A H 0.458013 0.298985 0.793317 0.021 Uiso 0.58(2) 1 calc R U P C 1
H70B H 0.508141 0.397484 0.783764 0.021 Uiso 0.58(2) 1 calc R U P C 1
C61A C 0.3115(13) 0.4270(8) 0.6899(10) 0.0122(8) Uani 0.42(2) 1 d D U P C 2
C62A C 0.3722(11) 0.4453(9) 0.7873(9) 0.024(2) Uani 0.42(2) 1 d D U P C 2
H62C H 0.339672 0.464248 0.820296 0.029 Uiso 0.42(2) 1 calc R U P C 2
H62D H 0.437512 0.495230 0.804958 0.029 Uiso 0.42(2) 1 calc R U P C 2
C63A C 0.3851(9) 0.3634(9) 0.8110(8) 0.027(2) Uani 0.42(2) 1 d D U P C 2
H63A H 0.425213 0.378050 0.874743 0.032 Uiso 0.42(2) 1 calc R U P C 2
C64A C 0.2840(9) 0.2889(8) 0.7844(9) 0.0269(19) Uani 0.42(2) 1 d D U P C 2
H64C H 0.289869 0.235778 0.801236 0.032 Uiso 0.42(2) 1 calc R U P C 2
H64D H 0.249441 0.308380 0.814570 0.032 Uiso 0.42(2) 1 calc R U P C 2
C65A C 0.2265(9) 0.2649(9) 0.6873(9) 0.028(2) Uani 0.42(2) 1 d D U P C 2
H65A H 0.161117 0.213647 0.669554 0.034 Uiso 0.42(2) 1 calc R U P C 2
C66A C 0.2119(12) 0.3479(10) 0.6665(10) 0.0204(13) Uani 0.42(2) 1 d D U P C 2
H66C H 0.169757 0.333225 0.603942 0.024 Uiso 0.42(2) 1 calc R U P C 2
H66D H 0.178795 0.364770 0.699970 0.024 Uiso 0.42(2) 1 calc R U P C 2
C67A C 0.3634(16) 0.3978(13) 0.6401(13) 0.0174(8) Uani 0.42(2) 1 d D U P C 2
H67C H 0.323411 0.381973 0.576830 0.021 Uiso 0.42(2) 1 calc R U P C 2
H67D H 0.427531 0.447982 0.654441 0.021 Uiso 0.42(2) 1 calc R U P C 2
C68A C 0.3790(11) 0.3168(11) 0.6638(10) 0.0206(10) Uani 0.42(2) 1 d D U P C 2
H68A H 0.413981 0.299336 0.631919 0.025 Uiso 0.42(2) 1 calc R U P C 2
C69A C 0.2803(11) 0.2394(10) 0.6393(9) 0.032(2) Uani 0.42(2) 1 d D U P C 2
H69C H 0.240693 0.222787 0.575874 0.038 Uiso 0.42(2) 1 calc R U P C 2
H69D H 0.289787 0.186856 0.654023 0.038 Uiso 0.42(2) 1 calc R U P C 2
C70A C 0.4375(9) 0.3394(11) 0.7595(9) 0.024(2) Uani 0.42(2) 1 d D U P C 2
H70C H 0.501884 0.390514 0.776657 0.029 Uiso 0.42(2) 1 calc R U P C 2
H70D H 0.449315 0.287714 0.773849 0.029 Uiso 0.42(2) 1 calc R U P C 2
C71 C 0.09306(10) 0.66744(9) 0.56167(9) 0.0107(3) Uani 1 1 d . U . . .
C72 C 0.07877(10) 0.73165(9) 0.60678(9) 0.0121(3) Uani 1 1 d . U . . .
H72 H 0.073628 0.726506 0.659896 0.015 Uiso 1 1 calc R U . . .
C73 C 0.07173(10) 0.80401(9) 0.57593(9) 0.0135(3) Uani 1 1 d D U . . .
C74 C 0.08382(11) 0.81158(9) 0.49998(9) 0.0142(3) Uani 1 1 d . U . . .
H74 H 0.079989 0.860633 0.478427 0.017 Uiso 1 1 calc R U . . .
C75 C 0.10149(10) 0.74927(9) 0.45407(9) 0.0128(3) Uani 1 1 d D U . . .
C76 C 0.10420(10) 0.67660(9) 0.48510(9) 0.0124(3) Uani 1 1 d . U . . .
H76 H 0.113768 0.632510 0.453876 0.015 Uiso 1 1 calc R U . . .
C81 C 0.0449(10) 0.8660(9) 0.6246(9) 0.0176(5) Uani 0.467(15) 1 d D U P D 1
C82 C 0.1127(8) 0.8980(9) 0.7233(8) 0.0231(17) Uani 0.467(15) 1 d D U P D 1
H82A H 0.108579 0.845758 0.746506 0.028 Uiso 0.467(15) 1 calc R U P D 1
H82B H 0.181500 0.932876 0.732977 0.028 Uiso 0.467(15) 1 calc R U P D 1
C83 C 0.0801(8) 0.9566(8) 0.7703(7) 0.0319(13) Uani 0.467(15) 1 d D U P D 1
H83 H 0.124285 0.977620 0.833712 0.038 Uiso 0.467(15) 1 calc R U P D 1
C84 C 0.0874(11) 1.0376(9) 0.7358(10) 0.0338(13) Uani 0.467(15) 1 d D U P D 1
H84A H 0.155577 1.072710 0.743942 0.041 Uiso 0.467(15) 1 calc R U P D 1
H84B H 0.069380 1.076360 0.768167 0.041 Uiso 0.467(15) 1 calc R U P D 1
C85 C 0.0186(10) 1.0065(10) 0.6396(11) 0.0301(7) Uani 0.467(15) 1 d D U P D 1
H85 H 0.022553 1.059552 0.616677 0.036 Uiso 0.467(15) 1 calc R U P D 1
C86 C 0.0494(11) 0.9480(11) 0.5903(11) 0.0226(9) Uani 0.467(15) 1 d D U P D 1
H86A H 0.005326 0.927839 0.527578 0.027 Uiso 0.467(15) 1 calc R U P D 1
H86B H 0.116897 0.983820 0.597211 0.027 Uiso 0.467(15) 1 calc R U P D 1
C87 C -0.0604(8) 0.8126(7) 0.6134(6) 0.0277(18) Uani 0.467(15) 1 d D U P D 1
H87A H -0.064755 0.759902 0.635980 0.033 Uiso 0.467(15) 1 calc R U P D 1
H87B H -0.105235 0.790754 0.550877 0.033 Uiso 0.467(15) 1 calc R U P D 1
C88 C -0.0929(7) 0.8706(6) 0.6623(7) 0.0351(16) Uani 0.467(15) 1 d D U P D 1
H88 H -0.161650 0.834434 0.653908 0.042 Uiso 0.467(15) 1 calc R U P D 1
C89 C -0.0873(8) 0.9503(7) 0.6257(7) 0.0399(19) Uani 0.467(15) 1 d D U P D 1
H89A H -0.109324 0.987462 0.655098 0.048 Uiso 0.467(15) 1 calc R U P D 1
H89B H -0.131043 0.929082 0.562851 0.048 Uiso 0.467(15) 1 calc R U P D 1
C90 C -0.0248(9) 0.9024(6) 0.7581(6) 0.0371(17) Uani 0.467(15) 1 d D U P D 1
H90A H -0.029110 0.850360 0.781620 0.045 Uiso 0.467(15) 1 calc R U P D 1
H90B H -0.044501 0.939921 0.790012 0.045 Uiso 0.467(15) 1 calc R U P D 1
C81A C 0.0397(8) 0.8655(8) 0.6194(8) 0.0176(5) Uani 0.533(15) 1 d D U P D 2
C82A C 0.0894(7) 0.8912(9) 0.7196(7) 0.0261(17) Uani 0.533(15) 1 d D U P D 2
H82C H 0.078274 0.836087 0.738968 0.031 Uiso 0.533(15) 1 calc R U P D 2
H82D H 0.160927 0.926070 0.739757 0.031 Uiso 0.533(15) 1 calc R U P D 2
C83A C 0.0497(7) 0.9468(7) 0.7611(6) 0.0319(13) Uani 0.533(15) 1 d D U P D 2
H83A H 0.082072 0.961212 0.825857 0.038 Uiso 0.533(15) 1 calc R U P D 2
C84A C 0.0711(10) 1.0329(8) 0.7327(9) 0.0338(13) Uani 0.533(15) 1 d D U P D 2
H84C H 0.045979 1.069772 0.758234 0.041 Uiso 0.533(15) 1 calc R U P D 2
H84D H 0.142736 1.067977 0.753694 0.041 Uiso 0.533(15) 1 calc R U P D 2
C85A C 0.0224(9) 1.0101(9) 0.6343(9) 0.0301(7) Uani 0.533(15) 1 d D U P D 2
H85A H 0.036798 1.066722 0.616354 0.036 Uiso 0.533(15) 1 calc R U P D 2
C86A C 0.0619(10) 0.9541(9) 0.5938(9) 0.0226(9) Uani 0.533(15) 1 d D U P D 2
H86C H 0.133480 0.988343 0.614155 0.027 Uiso 0.533(15) 1 calc R U P D 2
H86D H 0.031081 0.941171 0.529812 0.027 Uiso 0.533(15) 1 calc R U P D 2
C87A C -0.0720(6) 0.8141(6) 0.5898(5) 0.0204(14) Uani 0.533(15) 1 d D U P D 2
H87C H -0.105414 0.798472 0.525646 0.024 Uiso 0.533(15) 1 calc R U P D 2
H87D H -0.086645 0.757865 0.607211 0.024 Uiso 0.533(15) 1 calc R U P D 2
C88A C -0.1107(5) 0.8708(5) 0.6301(6) 0.0289(13) Uani 0.533(15) 1 d D U P D 2
H88A H -0.183061 0.836560 0.609876 0.035 Uiso 0.533(15) 1 calc R U P D 2
C89A C -0.0884(6) 0.9576(6) 0.6017(5) 0.0314(14) Uani 0.533(15) 1 d D U P D 2
H89C H -0.120138 0.943144 0.537625 0.038 Uiso 0.533(15) 1 calc R U P D 2
H89D H -0.114604 0.994155 0.626098 0.038 Uiso 0.533(15) 1 calc R U P D 2
C90A C -0.0608(7) 0.8934(5) 0.7283(6) 0.0348(14) Uani 0.533(15) 1 d D U P D 2
H90C H -0.075014 0.837564 0.746472 0.042 Uiso 0.533(15) 1 calc R U P D 2
H90D H -0.086988 0.928767 0.754331 0.042 Uiso 0.533(15) 1 calc R U P D 2
C91 C 0.1192(4) 0.7635(4) 0.3732(4) 0.0134(3) Uani 0.662(3) 1 d D U P E 1
C92 C 0.2217(2) 0.84151(18) 0.40593(16) 0.0219(6) Uani 0.662(3) 1 d D U P E 1
H92A H 0.223184 0.895475 0.438251 0.026 Uiso 0.662(3) 1 calc R U P E 1
H92B H 0.270759 0.826210 0.446283 0.026 Uiso 0.662(3) 1 calc R U P E 1
C93 C 0.2483(2) 0.8616(2) 0.33000(19) 0.0255(6) Uani 0.662(3) 1 d D U P E 1
H93 H 0.315068 0.912222 0.352606 0.031 Uiso 0.662(3) 1 calc R U P E 1
C94 C 0.2460(3) 0.7782(3) 0.28037(19) 0.0289(7) Uani 0.662(3) 1 d D U P E 1
H94A H 0.263887 0.790908 0.231765 0.035 Uiso 0.662(3) 1 calc R U P E 1
H94B H 0.294292 0.761296 0.319566 0.035 Uiso 0.662(3) 1 calc R U P E 1
C95 C 0.1438(3) 0.7014(2) 0.2451(2) 0.0259(8) Uani 0.662(3) 1 d D U P E 1
H95 H 0.142846 0.647156 0.212603 0.031 Uiso 0.662(3) 1 calc R U P E 1
C96 C 0.1175(3) 0.68097(18) 0.32143(18) 0.0242(6) Uani 0.662(3) 1 d D U P E 1
H96A H 0.051484 0.630614 0.298801 0.029 Uiso 0.662(3) 1 calc R U P E 1
H96B H 0.164956 0.662963 0.360198 0.029 Uiso 0.662(3) 1 calc R U P E 1
C97 C 0.04498(19) 0.7895(2) 0.31051(16) 0.0193(6) Uani 0.662(3) 1 d D U P E 1
H97A H -0.021578 0.739990 0.288080 0.023 Uiso 0.662(3) 1 calc R U P E 1
H97B H 0.045074 0.842954 0.342154 0.023 Uiso 0.662(3) 1 calc R U P E 1
C98 C 0.0708(2) 0.8094(2) 0.23395(19) 0.0214(7) Uani 0.662(3) 1 d D U P E 1
H98 H 0.021803 0.826141 0.194058 0.026 Uiso 0.662(3) 1 calc R U P E 1
C99 C 0.0703(3) 0.7272(2) 0.18424(18) 0.0270(7) Uani 0.662(3) 1 d D U P E 1
H99A H 0.004024 0.676900 0.160036 0.032 Uiso 0.662(3) 1 calc R U P E 1
H99B H 0.087439 0.740435 0.135397 0.032 Uiso 0.662(3) 1 calc R U P E 1
C100 C 0.1727(3) 0.8864(2) 0.2685(2) 0.0226(7) Uani 0.662(3) 1 d D U P E 1
H10A H 0.173788 0.940605 0.299814 0.027 Uiso 0.662(3) 1 calc R U P E 1
H10B H 0.189351 0.899602 0.219386 0.027 Uiso 0.662(3) 1 calc R U P E 1
C91A C 0.1231(8) 0.7666(8) 0.3750(7) 0.0134(3) Uani 0.338(3) 1 d D U P E 2
C92A C 0.1834(4) 0.8667(3) 0.3871(3) 0.0241(12) Uani 0.338(3) 1 d D U P E 2
H92C H 0.248233 0.888751 0.436542 0.029 Uiso 0.338(3) 1 calc R U P E 2
H92D H 0.149328 0.901135 0.400657 0.029 Uiso 0.338(3) 1 calc R U P E 2
C93A C 0.1976(5) 0.8819(4) 0.3035(4) 0.0247(15) Uani 0.338(3) 1 d D U P E 2
H93A H 0.235567 0.947125 0.312077 0.030 Uiso 0.338(3) 1 calc R U P E 2
C94A C 0.2529(4) 0.8319(4) 0.2865(4) 0.0270(12) Uani 0.338(3) 1 d D U P E 2
H94C H 0.316582 0.853138 0.337282 0.032 Uiso 0.338(3) 1 calc R U P E 2
H94D H 0.266047 0.843358 0.235431 0.032 Uiso 0.338(3) 1 calc R U P E 2
C95A C 0.1937(5) 0.7326(4) 0.2699(4) 0.0151(12) Uani 0.338(3) 1 d D U P E 2
H95A H 0.230054 0.699491 0.257108 0.018 Uiso 0.338(3) 1 calc R U P E 2
C96A C 0.1776(5) 0.7157(4) 0.3524(3) 0.0193(11) Uani 0.338(3) 1 d D U P E 2
H96C H 0.139250 0.650875 0.342241 0.023 Uiso 0.338(3) 1 calc R U P E 2
H96D H 0.241787 0.735202 0.401989 0.023 Uiso 0.338(3) 1 calc R U P E 2
C97A C 0.0238(4) 0.7339(4) 0.2970(3) 0.0222(11) Uani 0.338(3) 1 d D U P E 2
H97C H -0.012011 0.767125 0.309207 0.027 Uiso 0.338(3) 1 calc R U P E 2
H97D H -0.015798 0.669676 0.288066 0.027 Uiso 0.338(3) 1 calc R U P E 2
C98A C 0.0374(4) 0.7478(4) 0.2133(3) 0.0249(12) Uani 0.338(3) 1 d D U P E 2
H98A H -0.027736 0.726097 0.162945 0.030 Uiso 0.338(3) 1 calc R U P E 2
C99A C 0.0938(5) 0.6975(4) 0.1956(4) 0.0239(13) Uani 0.338(3) 1 d D U P E 2
H99C H 0.056749 0.633017 0.187829 0.029 Uiso 0.338(3) 1 calc R U P E 2
H99D H 0.101136 0.704698 0.141277 0.029 Uiso 0.338(3) 1 calc R U P E 2
C00A C 0.0974(5) 0.8477(5) 0.2298(4) 0.0245(13) Uani 0.338(3) 1 d D U P E 2
H00A H 0.104553 0.859106 0.176348 0.029 Uiso 0.338(3) 1 calc R U P E 2
H00B H 0.062161 0.880681 0.243871 0.029 Uiso 0.338(3) 1 calc R U P E 2
C1S C 0.2446(12) 1.1807(12) 0.9854(12) 0.082(4) Uani 0.37(2) 1 d D U P F 1
H1S H 0.181057 1.133503 0.966920 0.098 Uiso 0.37(2) 1 calc R U P F 1
C2S C 0.2681(10) 1.2600(10) 1.0400(13) 0.077(3) Uani 0.37(2) 1 d D U P F 1
H2S H 0.220641 1.267642 1.056847 0.093 Uiso 0.37(2) 1 calc R U P F 1
C3S C 0.3597(11) 1.3281(11) 1.0701(11) 0.062(3) Uani 0.37(2) 1 d D U P F 1
H3S H 0.376818 1.383217 1.108357 0.074 Uiso 0.37(2) 1 calc R U P F 1
C4S C 0.4264(13) 1.3159(10) 1.0447(11) 0.052(3) Uani 0.37(2) 1 d D U P F 1
H4S H 0.490091 1.362998 1.063896 0.062 Uiso 0.37(2) 1 calc R U P F 1
C5S C 0.4007(10) 1.2354(9) 0.9912(9) 0.064(3) Uani 0.37(2) 1 d D U P F 1
H5S H 0.449478 1.226784 0.977401 0.076 Uiso 0.37(2) 1 calc R U P F 1
C6S C 0.3081(10) 1.1661(10) 0.9562(9) 0.067(3) Uani 0.37(2) 1 d D U P F 1
H6S H 0.289796 1.112420 0.915147 0.080 Uiso 0.37(2) 1 calc R U P F 1
C1T C 0.2584(8) 1.1673(6) 0.9689(5) 0.076(2) Uani 0.63(2) 1 d D U P F 2
H1T H 0.193829 1.120649 0.939380 0.091 Uiso 0.63(2) 1 calc R U P F 2
C2T C 0.2730(6) 1.2502(5) 1.0099(6) 0.0683(19) Uani 0.63(2) 1 d D U P F 2
H2T H 0.218887 1.260604 1.009414 0.082 Uiso 0.63(2) 1 calc R U P F 2
C3T C 0.3657(7) 1.3175(6) 1.0512(6) 0.059(2) Uani 0.63(2) 1 d D U P F 2
H3T H 0.376609 1.375388 1.078741 0.070 Uiso 0.63(2) 1 calc R U P F 2
C4T C 0.4423(8) 1.3008(6) 1.0524(8) 0.066(2) Uani 0.63(2) 1 d D U P F 2
H4T H 0.506848 1.347323 1.082929 0.080 Uiso 0.63(2) 1 calc R U P F 2
C5T C 0.4294(8) 1.2194(5) 1.0111(6) 0.0702(18) Uani 0.63(2) 1 d D U P F 2
H5T H 0.483861 1.210089 1.010728 0.084 Uiso 0.63(2) 1 calc R U P F 2
C6T C 0.3364(8) 1.1512(5) 0.9701(6) 0.076(2) Uani 0.63(2) 1 d D U P F 2
H6T H 0.325907 1.093428 0.942857 0.091 Uiso 0.63(2) 1 calc R U P F 2
C11S C 0.8475(15) 1.0632(15) 0.9832(14) 0.067(4) Uani 0.316(13) 1 d D U P G 1
H11S H 0.791943 1.006731 0.960400 0.080 Uiso 0.316(13) 1 calc R U P G 1
C12S C 0.8549(13) 1.1275(10) 1.0469(11) 0.055(3) Uani 0.316(13) 1 d D U P G 1
H12S H 0.805135 1.115876 1.067195 0.066 Uiso 0.316(13) 1 calc R U P G 1
C13S C 0.9354(13) 1.2082(13) 1.0801(14) 0.063(3) Uani 0.316(13) 1 d D U P G 1
H13S H 0.944460 1.252366 1.126538 0.076 Uiso 0.316(13) 1 calc R U P G 1
C14S C 1.0030(12) 1.2247(9) 1.0456(7) 0.064(3) Uani 0.316(13) 1 d D U P G 1
H14S H 1.055188 1.282858 1.064083 0.077 Uiso 0.316(13) 1 calc R U P G 1
C15S C 0.9965(8) 1.1589(10) 0.9852(6) 0.074(3) Uani 0.316(13) 1 d D U P G 1
H15S H 1.047415 1.169806 0.966391 0.089 Uiso 0.316(13) 1 calc R U P G 1
C16S C 0.9168(8) 1.0776(9) 0.9518(7) 0.059(3) Uani 0.316(13) 1 d D U P G 1
H16S H 0.910022 1.032246 0.907807 0.071 Uiso 0.316(13) 1 calc R U P G 1
C11T C 0.8373(8) 1.0629(7) 0.9807(7) 0.083(2) Uani 0.684(13) 1 d D U P G 2
H11T H 0.772449 1.016680 0.956678 0.100 Uiso 0.684(13) 1 calc R U P G 2
C12T C 0.8595(7) 1.1454(5) 1.0304(6) 0.091(3) Uani 0.684(13) 1 d D U P G 2
H12T H 0.809318 1.155298 1.040255 0.109 Uiso 0.684(13) 1 calc R U P G 2
C13T C 0.9521(6) 1.2128(6) 1.0655(7) 0.079(2) Uani 0.684(13) 1 d D U P G 2
H13T H 0.966210 1.269679 1.098354 0.095 Uiso 0.684(13) 1 calc R U P G 2
C14T C 1.0239(5) 1.1970(5) 1.0527(5) 0.086(2) Uani 0.684(13) 1 d D U P G 2
H14T H 1.089509 1.242094 1.079415 0.103 Uiso 0.684(13) 1 calc R U P G 2
C15T C 1.0018(5) 1.1157(5) 1.0008(5) 0.096(2) Uani 0.684(13) 1 d D U P G 2
H15T H 1.051435 1.106464 0.989188 0.115 Uiso 0.684(13) 1 calc R U P G 2
C16T C 0.9089(5) 1.0485(4) 0.9663(4) 0.0814(18) Uani 0.684(13) 1 d D U P G 2
H16T H 0.894461 0.991929 0.932446 0.098 Uiso 0.684(13) 1 calc R U P G 2
C21S C 0.4602(3) 0.1212(3) 0.7605(3) 0.0571(13) Uani 0.694(9) 1 d D U P H 1
H21S H 0.483135 0.144550 0.821281 0.068 Uiso 0.694(9) 1 calc R U P H 1
C22S C 0.5119(3) 0.1631(3) 0.7172(4) 0.0540(13) Uani 0.694(9) 1 d D U P H 1
H22S H 0.571775 0.215432 0.748237 0.065 Uiso 0.694(9) 1 calc R U P H 1
C23S C 0.4786(4) 0.1304(4) 0.6295(4) 0.0674(15) Uani 0.694(9) 1 d D U P H 1
H23S H 0.514300 0.160726 0.599532 0.081 Uiso 0.694(9) 1 calc R U P H 1
C24S C 0.3935(4) 0.0538(4) 0.5850(3) 0.0682(16) Uani 0.694(9) 1 d D U P H 1
H24S H 0.371320 0.030238 0.524320 0.082 Uiso 0.694(9) 1 calc R U P H 1
C25S C 0.3403(5) 0.0112(5) 0.6269(3) 0.0522(13) Uani 0.694(9) 1 d D U P H 1
H25S H 0.280490 -0.041119 0.595530 0.063 Uiso 0.694(9) 1 calc R U P H 1
C26S C 0.3740(3) 0.0446(3) 0.7150(3) 0.0534(11) Uani 0.694(9) 1 d D U P H 1
H26S H 0.337699 0.014685 0.744700 0.064 Uiso 0.694(9) 1 calc R U P H 1
C21T C 0.4652(6) 0.0805(8) 0.7889(7) 0.069(3) Uani 0.306(9) 1 d D U P H 2
H21T H 0.494860 0.089878 0.849946 0.083 Uiso 0.306(9) 1 calc R U P H 2
C22T C 0.5099(8) 0.1396(8) 0.7508(7) 0.057(3) Uani 0.306(9) 1 d D U P H 2
H22T H 0.571191 0.189141 0.785952 0.068 Uiso 0.306(9) 1 calc R U P H 2
C23T C 0.4686(8) 0.1290(7) 0.6636(8) 0.055(3) Uani 0.306(9) 1 d D U P H 2
H23T H 0.501033 0.170283 0.638203 0.067 Uiso 0.306(9) 1 calc R U P H 2
C24T C 0.3795(9) 0.0577(8) 0.6130(8) 0.063(3) Uani 0.306(9) 1 d D U P H 2
H24T H 0.348715 0.049221 0.552243 0.075 Uiso 0.306(9) 1 calc R U P H 2
C25T C 0.3363(11) -0.0006(11) 0.6523(9) 0.064(3) Uani 0.306(9) 1 d D U P H 2
H25T H 0.274338 -0.049485 0.617568 0.077 Uiso 0.306(9) 1 calc R U P H 2
C26T C 0.3782(7) 0.0083(9) 0.7391(8) 0.070(3) Uani 0.306(9) 1 d D U P H 2
H26T H 0.347506 -0.034628 0.764118 0.084 Uiso 0.306(9) 1 calc R U P H 2
C31S C 0.5852(5) 0.0717(4) 1.0604(4) 0.113(2) Uani 0.664(5) 1 d D U P I 1
H31S H 0.643912 0.120017 1.102302 0.136 Uiso 0.664(5) 1 calc R U P I 1
C32S C 0.5652(4) 0.0559(3) 0.9737(3) 0.0880(15) Uani 0.664(5) 1 d D U P I 1
H32S H 0.609195 0.094750 0.954735 0.106 Uiso 0.664(5) 1 calc R U P I 1
C33S C 0.4822(4) -0.0157(3) 0.9148(3) 0.0784(15) Uani 0.664(5) 1 d D U P I 1
H33S H 0.470476 -0.027429 0.855251 0.094 Uiso 0.664(5) 1 calc R U P I 1
C31T C 0.5600(13) 0.0884(7) 1.0562(8) 0.140(5) Uani 0.336(5) 1 d D U P I 2
H31T H 0.598182 0.147827 1.092916 0.168 Uiso 0.336(5) 1 calc R U P I 2
C32T C 0.5999(8) 0.0369(11) 1.0302(9) 0.156(5) Uani 0.336(5) 1 d D U P I 2
H32T H 0.668918 0.059236 1.050216 0.188 Uiso 0.336(5) 1 calc R U P I 2
C33T C 0.5397(13) -0.0468(10) 0.9754(8) 0.113(3) Uani 0.336(5) 1 d D U P I 2
H33T H 0.570133 -0.079530 0.957301 0.136 Uiso 0.336(5) 1 calc R U P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 O1 O1 107.59(10) . 2_566
O1 C1 C71 110.47(10) . .
O1 C1 C41 96.93(10) . .
C71 C1 C41 113.51(11) . .
O1 C1 C11 111.16(10) . .
C71 C1 C11 111.64(11) . .
C41 C1 C11 112.30(11) . .
C12 C11 C16 118.74(12) . .
C12 C11 C1 120.81(12) . .
C16 C11 C1 120.37(12) . .
C11 C12 C13 121.68(13) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C14 C13 C12 118.31(12) . .
C14 C13 C21A 123.4(5) . .
C12 C13 C21A 118.1(5) . .
C14 C13 C21 126.1(8) . .
C12 C13 C21 115.6(8) . .
C13 C14 C15 121.80(12) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 117.81(12) . .
C16 C15 C31 120.66(12) . .
C14 C15 C31 121.43(12) . .
C15 C16 C11 121.62(12) . .
C15 C16 H16 119.2 . .
C11 C16 H16 119.2 . .
C13 C21 C26 112.5(12) . .
C13 C21 C27 109.7(11) . .
C26 C21 C27 109.5(11) . .
C13 C21 C22 110.5(10) . .
C26 C21 C22 107.2(10) . .
C27 C21 C22 107.3(10) . .
C23 C22 C21 109.2(9) . .
C23 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
C23 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
C30 C23 C24 107.9(9) . .
C30 C23 C22 110.8(10) . .
C24 C23 C22 111.7(10) . .
C30 C23 H23 108.8 . .
C24 C23 H23 108.8 . .
C22 C23 H23 108.8 . .
C25 C24 C23 110.0(9) . .
C25 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
C25 C24 H24B 109.7 . .
C23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
C24 C25 C29 109.3(9) . .
C24 C25 C26 108.8(10) . .
C29 C25 C26 109.6(10) . .
C24 C25 H25 109.7 . .
C29 C25 H25 109.7 . .
C26 C25 H25 109.7 . .
C21 C26 C25 111.1(10) . .
C21 C26 H26A 109.4 . .
C25 C26 H26A 109.4 . .
C21 C26 H26B 109.4 . .
C25 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C21 C27 C28 111.7(9) . .
C21 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
C21 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
C30 C28 C27 108.6(9) . .
C30 C28 C29 110.2(8) . .
C27 C28 C29 107.7(10) . .
C30 C28 H28 110.1 . .
C27 C28 H28 110.1 . .
C29 C28 H28 110.1 . .
C25 C29 C28 109.4(8) . .
C25 C29 H29A 109.8 . .
C28 C29 H29A 109.8 . .
C25 C29 H29B 109.8 . .
C28 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
C23 C30 C28 110.1(8) . .
C23 C30 H30A 109.6 . .
C28 C30 H30A 109.6 . .
C23 C30 H30B 109.6 . .
C28 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C13 C21A C22A 111.5(7) . .
C13 C21A C26A 113.3(8) . .
C22A C21A C26A 108.4(7) . .
C13 C21A C27A 107.8(7) . .
C22A C21A C27A 108.1(7) . .
C26A C21A C27A 107.6(7) . .
C21A C22A C23A 112.0(6) . .
C21A C22A H22C 109.2 . .
C23A C22A H22C 109.2 . .
C21A C22A H22D 109.2 . .
C23A C22A H22D 109.2 . .
H22C C22A H22D 107.9 . .
C30A C23A C22A 109.0(7) . .
C30A C23A C24A 109.9(6) . .
C22A C23A C24A 107.2(7) . .
C30A C23A H23A 110.2 . .
C22A C23A H23A 110.2 . .
C24A C23A H23A 110.2 . .
C25A C24A C23A 109.1(6) . .
C25A C24A H24C 109.9 . .
C23A C24A H24C 109.9 . .
C25A C24A H24D 109.9 . .
C23A C24A H24D 109.9 . .
H24C C24A H24D 108.3 . .
C29A C25A C24A 110.1(6) . .
C29A C25A C26A 109.3(7) . .
C24A C25A C26A 110.8(7) . .
C29A C25A H25A 108.9 . .
C24A C25A H25A 108.9 . .
C26A C25A H25A 108.9 . .
C25A C26A C21A 110.0(7) . .
C25A C26A H26C 109.7 . .
C21A C26A H26C 109.7 . .
C25A C26A H26D 109.7 . .
C21A C26A H26D 109.7 . .
H26C C26A H26D 108.2 . .
C28A C27A C21A 110.7(6) . .
C28A C27A H27C 109.5 . .
C21A C27A H27C 109.5 . .
C28A C27A H27D 109.5 . .
C21A C27A H27D 109.5 . .
H27C C27A H27D 108.1 . .
C30A C28A C27A 109.6(6) . .
C30A C28A C29A 109.3(5) . .
C27A C28A C29A 109.7(6) . .
C30A C28A H28A 109.4 . .
C27A C28A H28A 109.4 . .
C29A C28A H28A 109.4 . .
C25A C29A C28A 109.3(6) . .
C25A C29A H29C 109.8 . .
C28A C29A H29C 109.8 . .
C25A C29A H29D 109.8 . .
C28A C29A H29D 109.8 . .
H29C C29A H29D 108.3 . .
C28A C30A C23A 110.3(5) . .
C28A C30A H30C 109.6 . .
C23A C30A H30C 109.6 . .
C28A C30A H30D 109.6 . .
C23A C30A H30D 109.6 . .
H30C C30A H30D 108.1 . .
C15 C31 C32 112.07(11) . .
C15 C31 C36 108.81(11) . .
C32 C31 C36 107.66(12) . .
C15 C31 C37 112.41(11) . .
C32 C31 C37 107.79(12) . .
C36 C31 C37 107.91(12) . .
C33 C32 C31 111.25(12) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C40 109.51(14) . .
C34 C33 C32 110.07(14) . .
C40 C33 C32 108.95(13) . .
C34 C33 H33 109.4 . .
C40 C33 H33 109.4 . .
C32 C33 H33 109.4 . .
C35 C34 C33 109.61(13) . .
C35 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
C35 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C34 C35 C39 109.24(14) . .
C34 C35 C36 109.44(13) . .
C39 C35 C36 109.63(13) . .
C34 C35 H35 109.5 . .
C39 C35 H35 109.5 . .
C36 C35 H35 109.5 . .
C35 C36 C31 111.10(13) . .
C35 C36 H36A 109.4 . .
C31 C36 H36A 109.4 . .
C35 C36 H36B 109.4 . .
C31 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
C38 C37 C31 110.77(12) . .
C38 C37 H37A 109.5 . .
C31 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C31 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C39 C38 C40 109.70(13) . .
C39 C38 C37 108.97(13) . .
C40 C38 C37 110.25(13) . .
C39 C38 H38 109.3 . .
C40 C38 H38 109.3 . .
C37 C38 H38 109.3 . .
C38 C39 C35 109.61(13) . .
C38 C39 H39A 109.7 . .
C35 C39 H39A 109.7 . .
C38 C39 H39B 109.7 . .
C35 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C38 C40 C33 108.84(13) . .
C38 C40 H40A 109.9 . .
C33 C40 H40A 109.9 . .
C38 C40 H40B 109.9 . .
C33 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
C42 C41 C46 119.79(13) . .
C42 C41 C1 122.78(12) . .
C46 C41 C1 117.40(12) . .
C41 C42 C43 120.93(13) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C44 C43 C42 118.00(12) . .
C44 C43 C51A 121.3(6) . .
C42 C43 C51A 120.7(6) . .
C44 C43 C51 123.1(4) . .
C42 C43 C51 118.9(3) . .
C43 C44 C45 122.23(13) . .
C43 C44 H44 118.9 . .
C45 C44 H44 118.9 . .
C46 C45 C44 117.83(12) . .
C46 C45 C61 121.5(6) . .
C44 C45 C61 120.5(5) . .
C46 C45 C61A 122.0(7) . .
C44 C45 C61A 120.1(7) . .
C45 C46 C41 121.17(13) . .
C45 C46 H46 119.4 . .
C41 C46 H46 119.4 . .
C56 C51 C57 109.6(5) . .
C56 C51 C43 108.3(5) . .
C57 C51 C43 111.3(6) . .
C56 C51 C52 108.4(5) . .
C57 C51 C52 106.0(5) . .
C43 C51 C52 113.1(5) . .
C53 C52 C51 111.0(4) . .
C53 C52 H52A 109.4 . .
C51 C52 H52A 109.4 . .
C53 C52 H52B 109.4 . .
C51 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C60 C53 C54 110.9(4) . .
C60 C53 C52 110.3(4) . .
C54 C53 C52 108.4(3) . .
C60 C53 H53 109.1 . .
C54 C53 H53 109.1 . .
C52 C53 H53 109.1 . .
C53 C54 C55 110.2(3) . .
C53 C54 H54A 109.6 . .
C55 C54 H54A 109.6 . .
C53 C54 H54B 109.6 . .
C55 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
C54 C55 C56 108.8(3) . .
C54 C55 C59 107.7(4) . .
C56 C55 C59 109.1(4) . .
C54 C55 H55 110.4 . .
C56 C55 H55 110.4 . .
C59 C55 H55 110.4 . .
C51 C56 C55 110.7(4) . .
C51 C56 H56A 109.5 . .
C55 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
C51 C57 C58 111.3(5) . .
C51 C57 H57A 109.4 . .
C58 C57 H57A 109.4 . .
C51 C57 H57B 109.4 . .
C58 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C60 C58 C59 109.2(6) . .
C60 C58 C57 111.4(5) . .
C59 C58 C57 107.3(5) . .
C60 C58 H58 109.6 . .
C59 C58 H58 109.6 . .
C57 C58 H58 109.6 . .
C58 C59 C55 111.0(5) . .
C58 C59 H59A 109.4 . .
C55 C59 H59A 109.4 . .
C58 C59 H59B 109.4 . .
C55 C59 H59B 109.4 . .
H59A C59 H59B 108.0 . .
C53 C60 C58 109.1(5) . .
C53 C60 H60A 109.9 . .
C58 C60 H60A 109.9 . .
C53 C60 H60B 109.9 . .
C58 C60 H60B 109.9 . .
H60A C60 H60B 108.3 . .
C56A C51A C43 111.4(9) . .
C56A C51A C57A 107.3(9) . .
C43 C51A C57A 114.7(9) . .
C56A C51A C52A 107.0(9) . .
C43 C51A C52A 106.1(8) . .
C57A C51A C52A 110.2(9) . .
C51A C52A C53A 111.2(7) . .
C51A C52A H52C 109.4 . .
C53A C52A H52C 109.4 . .
C51A C52A H52D 109.4 . .
C53A C52A H52D 109.4 . .
H52C C52A H52D 108.0 . .
C54A C53A C60A 107.7(6) . .
C54A C53A C52A 107.6(6) . .
C60A C53A C52A 108.9(6) . .
C54A C53A H53A 110.8 . .
C60A C53A H53A 110.8 . .
C52A C53A H53A 110.8 . .
C53A C54A C55A 112.0(6) . .
C53A C54A H54C 109.2 . .
C55A C54A H54C 109.2 . .
C53A C54A H54D 109.2 . .
C55A C54A H54D 109.2 . .
H54C C54A H54D 107.9 . .
C54A C55A C59A 112.6(7) . .
C54A C55A C56A 107.3(6) . .
C59A C55A C56A 107.8(8) . .
C54A C55A H55A 109.7 . .
C59A C55A H55A 109.7 . .
C56A C55A H55A 109.7 . .
C51A C56A C55A 111.4(7) . .
C51A C56A H56C 109.3 . .
C55A C56A H56C 109.3 . .
C51A C56A H56D 109.3 . .
C55A C56A H56D 109.3 . .
H56C C56A H56D 108.0 . .
C51A C57A C58A 110.5(9) . .
C51A C57A H57C 109.5 . .
C58A C57A H57C 109.5 . .
C51A C57A H57D 109.5 . .
C58A C57A H57D 109.5 . .
H57C C57A H57D 108.1 . .
C59A C58A C60A 111.3(11) . .
C59A C58A C57A 108.4(10) . .
C60A C58A C57A 108.7(9) . .
C59A C58A H58A 109.5 . .
C60A C58A H58A 109.5 . .
C57A C58A H58A 109.5 . .
C55A C59A C58A 108.4(9) . .
C55A C59A H59C 110.0 . .
C58A C59A H59C 110.0 . .
C55A C59A H59D 110.0 . .
C58A C59A H59D 110.0 . .
H59C C59A H59D 108.4 . .
C53A C60A C58A 111.8(9) . .
C53A C60A H60C 109.3 . .
C58A C60A H60C 109.3 . .
C53A C60A H60D 109.3 . .
C58A C60A H60D 109.3 . .
H60C C60A H60D 107.9 . .
C45 C61 C66 113.1(8) . .
C45 C61 C67 110.8(9) . .
C66 C61 C67 107.7(7) . .
C45 C61 C62 108.6(6) . .
C66 C61 C62 108.0(7) . .
C67 C61 C62 108.5(8) . .
C63 C62 C61 110.0(5) . .
C63 C62 H62A 109.7 . .
C61 C62 H62A 109.7 . .
C63 C62 H62B 109.7 . .
C61 C62 H62B 109.7 . .
H62A C62 H62B 108.2 . .
C64 C63 C70 109.5(6) . .
C64 C63 C62 110.1(6) . .
C70 C63 C62 109.7(6) . .
C64 C63 H63 109.2 . .
C70 C63 H63 109.2 . .
C62 C63 H63 109.2 . .
C63 C64 C65 109.7(5) . .
C63 C64 H64A 109.7 . .
C65 C64 H64A 109.7 . .
C63 C64 H64B 109.7 . .
C65 C64 H64B 109.7 . .
H64A C64 H64B 108.2 . .
C69 C65 C64 109.5(6) . .
C69 C65 C66 110.2(6) . .
C64 C65 C66 108.9(6) . .
C69 C65 H65 109.4 . .
C64 C65 H65 109.4 . .
C66 C65 H65 109.4 . .
C61 C66 C65 110.7(7) . .
C61 C66 H66A 109.5 . .
C65 C66 H66A 109.5 . .
C61 C66 H66B 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 108.1 . .
C68 C67 C61 111.3(7) . .
C68 C67 H67A 109.4 . .
C61 C67 H67A 109.4 . .
C68 C67 H67B 109.4 . .
C61 C67 H67B 109.4 . .
H67A C67 H67B 108.0 . .
C70 C68 C69 110.4(7) . .
C70 C68 C67 108.8(8) . .
C69 C68 C67 109.0(8) . .
C70 C68 H68 109.5 . .
C69 C68 H68 109.5 . .
C67 C68 H68 109.5 . .
C65 C69 C68 108.8(6) . .
C65 C69 H69A 109.9 . .
C68 C69 H69A 109.9 . .
C65 C69 H69B 109.9 . .
C68 C69 H69B 109.9 . .
H69A C69 H69B 108.3 . .
C63 C70 C68 109.5(6) . .
C63 C70 H70A 109.8 . .
C68 C70 H70A 109.8 . .
C63 C70 H70B 109.8 . .
C68 C70 H70B 109.8 . .
H70A C70 H70B 108.2 . .
C45 C61A C62A 109.6(10) . .
C45 C61A C67A 112.1(13) . .
C62A C61A C67A 108.1(11) . .
C45 C61A C66A 112.0(11) . .
C62A C61A C66A 106.3(10) . .
C67A C61A C66A 108.6(11) . .
C61A C62A C63A 112.8(8) . .
C61A C62A H62C 109.0 . .
C63A C62A H62C 109.0 . .
C61A C62A H62D 109.0 . .
C63A C62A H62D 109.0 . .
H62C C62A H62D 107.8 . .
C64A C63A C70A 111.5(8) . .
C64A C63A C62A 107.7(9) . .
C70A C63A C62A 106.1(10) . .
C64A C63A H63A 110.5 . .
C70A C63A H63A 110.5 . .
C62A C63A H63A 110.5 . .
C65A C64A C63A 109.5(8) . .
C65A C64A H64C 109.8 . .
C63A C64A H64C 109.8 . .
C65A C64A H64D 109.8 . .
C63A C64A H64D 109.8 . .
H64C C64A H64D 108.2 . .
C64A C65A C69A 111.0(8) . .
C64A C65A C66A 107.1(8) . .
C69A C65A C66A 110.7(9) . .
C64A C65A H65A 109.3 . .
C69A C65A H65A 109.3 . .
C66A C65A H65A 109.3 . .
C61A C66A C65A 110.4(9) . .
C61A C66A H66C 109.6 . .
C65A C66A H66C 109.6 . .
C61A C66A H66D 109.6 . .
C65A C66A H66D 109.6 . .
H66C C66A H66D 108.1 . .
C68A C67A C61A 110.7(10) . .
C68A C67A H67C 109.5 . .
C61A C67A H67C 109.5 . .
C68A C67A H67D 109.5 . .
C61A C67A H67D 109.5 . .
H67C C67A H67D 108.1 . .
C70A C68A C69A 108.4(10) . .
C70A C68A C67A 109.9(11) . .
C69A C68A C67A 109.2(11) . .
C70A C68A H68A 109.8 . .
C69A C68A H68A 109.8 . .
C67A C68A H68A 109.8 . .
C65A C69A C68A 110.3(9) . .
C65A C69A H69C 109.6 . .
C68A C69A H69C 109.6 . .
C65A C69A H69D 109.6 . .
C68A C69A H69D 109.6 . .
H69C C69A H69D 108.1 . .
C68A C70A C63A 111.7(9) . .
C68A C70A H70C 109.3 . .
C63A C70A H70C 109.3 . .
C68A C70A H70D 109.3 . .
C63A C70A H70D 109.3 . .
H70C C70A H70D 107.9 . .
C72 C71 C76 119.35(12) . .
C72 C71 C1 120.97(12) . .
C76 C71 C1 119.67(12) . .
C71 C72 C73 121.52(12) . .
C71 C72 H72 119.2 . .
C73 C72 H72 119.2 . .
C74 C73 C72 117.71(13) . .
C74 C73 C81 124.3(6) . .
C72 C73 C81 117.9(6) . .
C74 C73 C81A 121.8(6) . .
C72 C73 C81A 120.1(6) . .
C73 C74 C75 122.26(13) . .
C73 C74 H74 118.9 . .
C75 C74 H74 118.9 . .
C76 C75 C74 118.17(12) . .
C76 C75 C91 121.8(3) . .
C74 C75 C91 120.0(3) . .
C76 C75 C91A 122.5(4) . .
C74 C75 C91A 119.2(4) . .
C75 C76 C71 120.91(13) . .
C75 C76 H76 119.5 . .
C71 C76 H76 119.5 . .
C73 C81 C87 108.0(9) . .
C73 C81 C86 113.1(11) . .
C87 C81 C86 108.0(9) . .
C73 C81 C82 110.7(9) . .
C87 C81 C82 107.7(9) . .
C86 C81 C82 109.2(10) . .
C83 C82 C81 108.9(7) . .
C83 C82 H82A 109.9 . .
C81 C82 H82A 109.9 . .
C83 C82 H82B 109.9 . .
C81 C82 H82B 109.9 . .
H82A C82 H82B 108.3 . .
C84 C83 C90 109.9(8) . .
C84 C83 C82 110.3(10) . .
C90 C83 C82 110.2(7) . .
C84 C83 H83 108.8 . .
C90 C83 H83 108.8 . .
C82 C83 H83 108.8 . .
C83 C84 C85 109.3(9) . .
C83 C84 H84A 109.8 . .
C85 C84 H84A 109.8 . .
C83 C84 H84B 109.8 . .
C85 C84 H84B 109.8 . .
H84A C84 H84B 108.3 . .
C84 C85 C89 110.4(10) . .
C84 C85 C86 108.9(11) . .
C89 C85 C86 108.5(10) . .
C84 C85 H85 109.6 . .
C89 C85 H85 109.6 . .
C86 C85 H85 109.6 . .
C81 C86 C85 110.9(10) . .
C81 C86 H86A 109.5 . .
C85 C86 H86A 109.5 . .
C81 C86 H86B 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 108.1 . .
C81 C87 C88 111.3(7) . .
C81 C87 H87A 109.4 . .
C88 C87 H87A 109.4 . .
C81 C87 H87B 109.4 . .
C88 C87 H87B 109.4 . .
H87A C87 H87B 108.0 . .
C90 C88 C89 110.1(6) . .
C90 C88 C87 108.9(6) . .
C89 C88 C87 108.5(6) . .
C90 C88 H88 109.8 . .
C89 C88 H88 109.8 . .
C87 C88 H88 109.8 . .
C88 C89 C85 109.7(8) . .
C88 C89 H89A 109.7 . .
C85 C89 H89A 109.7 . .
C88 C89 H89B 109.7 . .
C85 C89 H89B 109.7 . .
H89A C89 H89B 108.2 . .
C88 C90 C83 109.5(6) . .
C88 C90 H90A 109.8 . .
C83 C90 H90A 109.8 . .
C88 C90 H90B 109.8 . .
C83 C90 H90B 109.8 . .
H90A C90 H90B 108.2 . .
C73 C81A C86A 112.7(10) . .
C73 C81A C82A 113.3(8) . .
C86A C81A C82A 106.4(9) . .
C73 C81A C87A 107.1(7) . .
C86A C81A C87A 109.0(8) . .
C82A C81A C87A 108.2(7) . .
C83A C82A C81A 112.0(7) . .
C83A C82A H82C 109.2 . .
C81A C82A H82C 109.2 . .
C83A C82A H82D 109.2 . .
C81A C82A H82D 109.2 . .
H82C C82A H82D 107.9 . .
C90A C83A C84A 109.2(7) . .
C90A C83A C82A 109.0(6) . .
C84A C83A C82A 108.1(8) . .
C90A C83A H83A 110.2 . .
C84A C83A H83A 110.2 . .
C82A C83A H83A 110.2 . .
C85A C84A C83A 109.6(8) . .
C85A C84A H84C 109.7 . .
C83A C84A H84C 109.7 . .
C85A C84A H84D 109.7 . .
C83A C84A H84D 109.7 . .
H84C C84A H84D 108.2 . .
C84A C85A C89A 109.9(9) . .
C84A C85A C86A 110.3(10) . .
C89A C85A C86A 109.4(9) . .
C84A C85A H85A 109.1 . .
C89A C85A H85A 109.1 . .
C86A C85A H85A 109.1 . .
C85A C86A C81A 110.4(8) . .
C85A C86A H86C 109.6 . .
C81A C86A H86C 109.6 . .
C85A C86A H86D 109.6 . .
C81A C86A H86D 109.6 . .
H86C C86A H86D 108.1 . .
C88A C87A C81A 110.8(6) . .
C88A C87A H87C 109.5 . .
C81A C87A H87C 109.5 . .
C88A C87A H87D 109.5 . .
C81A C87A H87D 109.5 . .
H87C C87A H87D 108.1 . .
C90A C88A C87A 109.5(5) . .
C90A C88A C89A 109.6(5) . .
C87A C88A C89A 109.0(5) . .
C90A C88A H88A 109.6 . .
C87A C88A H88A 109.6 . .
C89A C88A H88A 109.6 . .
C85A C89A C88A 109.2(7) . .
C85A C89A H89C 109.8 . .
C88A C89A H89C 109.8 . .
C85A C89A H89D 109.8 . .
C88A C89A H89D 109.8 . .
H89C C89A H89D 108.3 . .
C88A C90A C83A 110.7(5) . .
C88A C90A H90C 109.5 . .
C83A C90A H90C 109.5 . .
C88A C90A H90D 109.5 . .
C83A C90A H90D 109.5 . .
H90C C90A H90D 108.1 . .
C75 C91 C96 112.8(4) . .
C75 C91 C92 106.3(4) . .
C96 C91 C92 108.7(4) . .
C75 C91 C97 113.1(4) . .
C96 C91 C97 107.8(4) . .
C92 C91 C97 107.9(4) . .
C93 C92 C91 111.1(3) . .
C93 C92 H92A 109.4 . .
C91 C92 H92A 109.4 . .
C93 C92 H92B 109.4 . .
C91 C92 H92B 109.4 . .
H92A C92 H92B 108.0 . .
C94 C93 C100 108.9(2) . .
C94 C93 C92 109.3(2) . .
C100 C93 C92 109.1(3) . .
C94 C93 H93 109.8 . .
C100 C93 H93 109.8 . .
C92 C93 H93 109.8 . .
C95 C94 C93 109.8(2) . .
C95 C94 H94A 109.7 . .
C93 C94 H94A 109.7 . .
C95 C94 H94B 109.7 . .
C93 C94 H94B 109.7 . .
H94A C94 H94B 108.2 . .
C99 C95 C94 109.5(3) . .
C99 C95 C96 110.0(3) . .
C94 C95 C96 109.3(3) . .
C99 C95 H95 109.3 . .
C94 C95 H95 109.3 . .
C96 C95 H95 109.3 . .
C91 C96 C95 110.6(3) . .
C91 C96 H96A 109.5 . .
C95 C96 H96A 109.5 . .
C91 C96 H96B 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 108.1 . .
C98 C97 C91 110.8(3) . .
C98 C97 H97A 109.5 . .
C91 C97 H97A 109.5 . .
C98 C97 H97B 109.5 . .
C91 C97 H97B 109.5 . .
H97A C97 H97B 108.1 . .
C100 C98 C99 108.7(3) . .
C100 C98 C97 109.4(2) . .
C99 C98 C97 110.0(3) . .
C100 C98 H98 109.6 . .
C99 C98 H98 109.6 . .
C97 C98 H98 109.6 . .
C95 C99 C98 109.5(2) . .
C95 C99 H99A 109.8 . .
C98 C99 H99A 109.8 . .
C95 C99 H99B 109.8 . .
C98 C99 H99B 109.8 . .
H99A C99 H99B 108.2 . .
C98 C100 C93 110.0(2) . .
C98 C100 H10A 109.7 . .
C93 C100 H10A 109.7 . .
C98 C100 H10B 109.7 . .
C93 C100 H10B 109.7 . .
H10A C100 H10B 108.2 . .
C96A C91A C97A 107.8(7) . .
C96A C91A C75 113.4(7) . .
C97A C91A C75 106.9(7) . .
C96A C91A C92A 107.7(7) . .
C97A C91A C92A 108.3(7) . .
C75 C91A C92A 112.6(7) . .
C91A C92A C93A 110.9(5) . .
C91A C92A H92C 109.5 . .
C93A C92A H92C 109.5 . .
C91A C92A H92D 109.5 . .
C93A C92A H92D 109.5 . .
H92C C92A H92D 108.0 . .
C94A C93A C00A 111.4(5) . .
C94A C93A C92A 108.3(6) . .
C00A C93A C92A 107.8(5) . .
C94A C93A H93A 109.8 . .
C00A C93A H93A 109.8 . .
C92A C93A H93A 109.8 . .
C93A C94A C95A 109.8(5) . .
C93A C94A H94C 109.7 . .
C95A C94A H94C 109.7 . .
C93A C94A H94D 109.7 . .
C95A C94A H94D 109.7 . .
H94C C94A H94D 108.2 . .
C99A C95A C94A 111.9(5) . .
C99A C95A C96A 107.2(5) . .
C94A C95A C96A 108.9(5) . .
C99A C95A H95A 109.6 . .
C94A C95A H95A 109.6 . .
C96A C95A H95A 109.6 . .
C91A C96A C95A 111.1(5) . .
C91A C96A H96C 109.4 . .
C95A C96A H96C 109.4 . .
C91A C96A H96D 109.4 . .
C95A C96A H96D 109.4 . .
H96C C96A H96D 108.0 . .
C91A C97A C98A 111.1(5) . .
C91A C97A H97C 109.4 . .
C98A C97A H97C 109.4 . .
C91A C97A H97D 109.4 . .
C98A C97A H97D 109.4 . .
H97C C97A H97D 108.0 . .
C99A C98A C00A 109.2(5) . .
C99A C98A C97A 109.1(4) . .
C00A C98A C97A 107.4(5) . .
C99A C98A H98A 110.4 . .
C00A C98A H98A 110.4 . .
C97A C98A H98A 110.4 . .
C95A C99A C98A 110.5(5) . .
C95A C99A H99C 109.5 . .
C98A C99A H99C 109.5 . .
C95A C99A H99D 109.5 . .
C98A C99A H99D 109.5 . .
H99C C99A H99D 108.1 . .
C93A C00A C98A 111.6(5) . .
C93A C00A H00A 109.3 . .
C98A C00A H00A 109.3 . .
C93A C00A H00B 109.3 . .
C98A C00A H00B 109.3 . .
H00A C00A H00B 108.0 . .
C2S C1S C6S 123.2(14) . .
C2S C1S H1S 118.4 . .
C6S C1S H1S 118.4 . .
C3S C2S C1S 119.8(13) . .
C3S C2S H2S 120.1 . .
C1S C2S H2S 120.1 . .
C2S C3S C4S 119.1(14) . .
C2S C3S H3S 120.5 . .
C4S C3S H3S 120.5 . .
C3S C4S C5S 119.4(15) . .
C3S C4S H4S 120.3 . .
C5S C4S H4S 120.3 . .
C4S C5S C6S 123.6(12) . .
C4S C5S H5S 118.2 . .
C6S C5S H5S 118.2 . .
C1S C6S C5S 114.6(13) . .
C1S C6S H6S 122.7 . .
C5S C6S H6S 122.7 . .
C6T C1T C2T 120.7(7) . .
C6T C1T H1T 119.7 . .
C2T C1T H1T 119.7 . .
C3T C2T C1T 119.6(7) . .
C3T C2T H2T 120.2 . .
C1T C2T H2T 120.2 . .
C4T C3T C2T 119.3(8) . .
C4T C3T H3T 120.4 . .
C2T C3T H3T 120.4 . .
C3T C4T C5T 122.2(8) . .
C3T C4T H4T 118.9 . .
C5T C4T H4T 118.9 . .
C4T C5T C6T 118.8(8) . .
C4T C5T H5T 120.6 . .
C6T C5T H5T 120.6 . .
C5T C6T C1T 119.5(7) . .
C5T C6T H6T 120.3 . .
C1T C6T H6T 120.3 . .
C16S C11S C12S 122.4(19) . .
C16S C11S H11S 118.8 . .
C12S C11S H11S 118.8 . .
C13S C12S C11S 118.6(19) . .
C13S C12S H12S 120.7 . .
C11S C12S H12S 120.7 . .
C12S C13S C14S 119.2(18) . .
C12S C13S H13S 120.4 . .
C14S C13S H13S 120.4 . .
C15S C14S C13S 121.1(15) . .
C15S C14S H14S 119.5 . .
C13S C14S H14S 119.5 . .
C14S C15S C16S 120.1(11) . .
C14S C15S H15S 119.9 . .
C16S C15S H15S 119.9 . .
C11S C16S C15S 118.2(15) . .
C11S C16S H16S 120.9 . .
C15S C16S H16S 120.9 . .
C16T C11T C12T 119.5(10) . .
C16T C11T H11T 120.2 . .
C12T C11T H11T 120.2 . .
C13T C12T C11T 121.3(10) . .
C13T C12T H12T 119.3 . .
C11T C12T H12T 119.3 . .
C14T C13T C12T 118.8(9) . .
C14T C13T H13T 120.6 . .
C12T C13T H13T 120.6 . .
C13T C14T C15T 120.3(7) . .
C13T C14T H14T 119.9 . .
C15T C14T H14T 119.9 . .
C16T C15T C14T 120.4(6) . .
C16T C15T H15T 119.8 . .
C14T C15T H15T 119.8 . .
C11T C16T C15T 119.6(7) . .
C11T C16T H16T 120.2 . .
C15T C16T H16T 120.2 . .
C22S C21S C26S 119.2(4) . .
C22S C21S H21S 120.4 . .
C26S C21S H21S 120.4 . .
C21S C22S C23S 120.6(4) . .
C21S C22S H22S 119.7 . .
C23S C22S H22S 119.7 . .
C22S C23S C24S 119.8(4) . .
C22S C23S H23S 120.1 . .
C24S C23S H23S 120.1 . .
C25S C24S C23S 120.6(4) . .
C25S C24S H24S 119.7 . .
C23S C24S H24S 119.7 . .
C24S C25S C26S 119.4(5) . .
C24S C25S H25S 120.3 . .
C26S C25S H25S 120.3 . .
C25S C26S C21S 120.4(4) . .
C25S C26S H26S 119.8 . .
C21S C26S H26S 119.8 . .
C26T C21T C22T 119.8(10) . .
C26T C21T H21T 120.1 . .
C22T C21T H21T 120.1 . .
C23T C22T C21T 121.6(10) . .
C23T C22T H22T 119.2 . .
C21T C22T H22T 119.2 . .
C22T C23T C24T 119.1(10) . .
C22T C23T H23T 120.4 . .
C24T C23T H23T 120.4 . .
C25T C24T C23T 118.4(11) . .
C25T C24T H24T 120.8 . .
C23T C24T H24T 120.8 . .
C26T C25T C24T 122.9(13) . .
C26T C25T H25T 118.6 . .
C24T C25T H25T 118.6 . .
C21T C26T C25T 118.2(12) . .
C21T C26T H26T 120.9 . .
C25T C26T H26T 120.9 . .
C32S C31S C33S 118.4(5) . 2_657
C32S C31S H31S 120.8 . .
C33S C31S H31S 120.8 2_657 .
C33S C32S C31S 119.9(5) . .
C33S C32S H32S 120.1 . .
C31S C32S H32S 120.1 . .
C32S C33S C31S 121.6(4) . 2_657
C32S C33S H33S 119.2 . .
C31S C33S H33S 119.2 2_657 .
C33T C31T C32T 114.0(11) 2_657 .
C33T C31T H31T 123.0 2_657 .
C32T C31T H31T 123.0 . .
C33T C32T C31T 119.3(11) . .
C33T C32T H32T 120.4 . .
C31T C32T H32T 120.4 . .
C32T C33T H33T 116.6 . .
C31T C33T H33T 116.6 2_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.4526(16) .
O1 O1 1.4723(18) 2_566
C1 C71 1.5274(18) .
C1 C41 1.5337(19) .
C1 C11 1.5363(18) .
C11 C12 1.3804(19) .
C11 C16 1.4021(19) .
C12 C13 1.4002(19) .
C12 H12 0.9500 .
C13 C14 1.389(2) .
C13 C21A 1.530(7) .
C13 C21 1.533(10) .
C14 C15 1.4089(19) .
C14 H14 0.9500 .
C15 C16 1.3914(18) .
C15 C31 1.5325(19) .
C16 H16 0.9500 .
C21 C26 1.538(11) .
C21 C27 1.540(11) .
C21 C22 1.548(11) .
C22 C23 1.530(10) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C30 1.504(10) .
C23 C24 1.513(11) .
C23 H23 1.0000 .
C24 C25 1.512(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C29 1.528(10) .
C25 C26 1.538(11) .
C25 H25 1.0000 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.540(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C30 1.513(8) .
C28 C29 1.542(10) .
C28 H28 1.0000 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C21A C22A 1.537(8) .
C21A C26A 1.539(8) .
C21A C27A 1.542(8) .
C22A C23A 1.538(8) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A C30A 1.531(7) .
C23A C24A 1.543(7) .
C23A H23A 1.0000 .
C24A C25A 1.522(7) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C25A C29A 1.514(8) .
C25A C26A 1.533(8) .
C25A H25A 1.0000 .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C27A C28A 1.531(7) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A C30A 1.510(6) .
C28A C29A 1.532(7) .
C28A H28A 1.0000 .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C31 C32 1.5409(19) .
C31 C36 1.543(2) .
C31 C37 1.5453(19) .
C32 C33 1.537(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.523(3) .
C33 C40 1.534(2) .
C33 H33 1.0000 .
C34 C35 1.520(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C39 1.529(2) .
C35 C36 1.536(2) .
C35 H35 1.0000 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.540(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.524(2) .
C38 C40 1.528(2) .
C38 H38 1.0000 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.3794(19) .
C41 C46 1.3998(19) .
C42 C43 1.404(2) .
C42 H42 0.9500 .
C43 C44 1.392(2) .
C43 C51A 1.526(10) .
C43 C51 1.535(6) .
C44 C45 1.4073(19) .
C44 H44 0.9500 .
C45 C46 1.3849(19) .
C45 C61 1.530(7) .
C45 C61A 1.534(10) .
C46 H46 0.9500 .
C51 C56 1.534(7) .
C51 C57 1.535(7) .
C51 C52 1.548(7) .
C52 C53 1.538(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C60 1.498(6) .
C53 C54 1.523(5) .
C53 H53 1.0000 .
C54 C55 1.528(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.537(5) .
C55 C59 1.555(7) .
C55 H55 1.0000 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.543(7) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C60 1.505(7) .
C58 C59 1.522(7) .
C58 H58 1.0000 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C51A C56A 1.519(11) .
C51A C57A 1.527(11) .
C51A C52A 1.539(11) .
C52A C53A 1.547(8) .
C52A H52C 0.9900 .
C52A H52D 0.9900 .
C53A C54A 1.505(8) .
C53A C60A 1.515(10) .
C53A H53A 1.0000 .
C54A C55A 1.509(9) .
C54A H54C 0.9900 .
C54A H54D 0.9900 .
C55A C59A 1.509(10) .
C55A C56A 1.556(9) .
C55A H55A 1.0000 .
C56A H56C 0.9900 .
C56A H56D 0.9900 .
C57A C58A 1.543(11) .
C57A H57C 0.9900 .
C57A H57D 0.9900 .
C58A C59A 1.511(11) .
C58A C60A 1.524(11) .
C58A H58A 1.0000 .
C59A H59C 0.9900 .
C59A H59D 0.9900 .
C60A H60C 0.9900 .
C60A H60D 0.9900 .
C61 C66 1.541(8) .
C61 C67 1.541(8) .
C61 C62 1.550(8) .
C62 C63 1.535(7) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.522(7) .
C63 C70 1.523(8) .
C63 H63 1.0000 .
C64 C65 1.532(6) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C69 1.528(7) .
C65 C66 1.543(8) .
C65 H65 1.0000 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.538(8) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C70 1.531(7) .
C68 C69 1.533(8) .
C68 H68 1.0000 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C61A C62A 1.534(11) .
C61A C67A 1.540(11) .
C61A C66A 1.542(11) .
C62A C63A 1.536(10) .
C62A H62C 0.9900 .
C62A H62D 0.9900 .
C63A C64A 1.516(10) .
C63A C70A 1.529(10) .
C63A H63A 1.0000 .
C64A C65A 1.511(8) .
C64A H64C 0.9900 .
C64A H64D 0.9900 .
C65A C69A 1.516(10) .
C65A C66A 1.548(11) .
C65A H65A 1.0000 .
C66A H66C 0.9900 .
C66A H66D 0.9900 .
C67A C68A 1.538(11) .
C67A H67C 0.9900 .
C67A H67D 0.9900 .
C68A C70A 1.495(10) .
C68A C69A 1.517(11) .
C68A H68A 1.0000 .
C69A H69C 0.9900 .
C69A H69D 0.9900 .
C70A H70C 0.9900 .
C70A H70D 0.9900 .
C71 C72 1.3841(19) .
C71 C76 1.3985(19) .
C72 C73 1.3998(19) .
C72 H72 0.9500 .
C73 C74 1.3902(19) .
C73 C81 1.528(9) .
C73 C81A 1.535(8) .
C74 C75 1.4031(19) .
C74 H74 0.9500 .
C75 C76 1.3891(19) .
C75 C91 1.532(5) .
C75 C91A 1.541(10) .
C76 H76 0.9500 .
C81 C87 1.536(10) .
C81 C86 1.540(10) .
C81 C82 1.552(10) .
C82 C83 1.540(9) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.520(10) .
C83 C90 1.527(8) .
C83 H83 1.0000 .
C84 C85 1.524(10) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C89 1.537(10) .
C85 C86 1.540(10) .
C85 H85 1.0000 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.551(9) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C90 1.515(7) .
C88 C89 1.522(8) .
C88 H88 1.0000 .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C81A C86A 1.544(9) .
C81A C82A 1.544(9) .
C81A C87A 1.545(9) .
C82A C83A 1.543(8) .
C82A H82C 0.9900 .
C82A H82D 0.9900 .
C83A C90A 1.526(7) .
C83A C84A 1.531(9) .
C83A H83A 1.0000 .
C84A C85A 1.518(9) .
C84A H84C 0.9900 .
C84A H84D 0.9900 .
C85A C89A 1.528(9) .
C85A C86A 1.535(9) .
C85A H85A 1.0000 .
C86A H86C 0.9900 .
C86A H86D 0.9900 .
C87A C88A 1.533(8) .
C87A H87C 0.9900 .
C87A H87D 0.9900 .
C88A C90A 1.516(6) .
C88A C89A 1.541(7) .
C88A H88A 1.0000 .
C89A H89C 0.9900 .
C89A H89D 0.9900 .
C90A H90C 0.9900 .
C90A H90D 0.9900 .
C91 C96 1.537(6) .
C91 C92 1.540(6) .
C91 C97 1.540(6) .
C92 C93 1.537(3) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.528(4) .
C93 C100 1.532(4) .
C93 H93 1.0000 .
C94 C95 1.524(5) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C99 1.517(5) .
C95 C96 1.542(4) .
C95 H95 1.0000 .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.540(4) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C100 1.523(4) .
C98 C99 1.527(4) .
C98 H98 1.0000 .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C91A C96A 1.535(11) .
C91A C97A 1.536(11) .
C91A C92A 1.544(11) .
C92A C93A 1.556(7) .
C92A H92C 0.9900 .
C92A H92D 0.9900 .
C93A C94A 1.501(8) .
C93A C00A 1.511(8) .
C93A H93A 1.0000 .
C94A C95A 1.515(7) .
C94A H94C 0.9900 .
C94A H94D 0.9900 .
C95A C99A 1.510(7) .
C95A C96A 1.557(6) .
C95A H95A 1.0000 .
C96A H96C 0.9900 .
C96A H96D 0.9900 .
C97A C98A 1.550(6) .
C97A H97C 0.9900 .
C97A H97D 0.9900 .
C98A C99A 1.525(7) .
C98A C00A 1.526(7) .
C98A H98A 1.0000 .
C99A H99C 0.9900 .
C99A H99D 0.9900 .
C00A H00A 0.9900 .
C00A H00B 0.9900 .
C1S C2S 1.370(7) .
C1S C6S 1.370(7) .
C1S H1S 0.9500 .
C2S C3S 1.363(7) .
C2S H2S 0.9500 .
C3S C4S 1.364(7) .
C3S H3S 0.9500 .
C4S C5S 1.366(7) .
C4S H4S 0.9500 .
C5S C6S 1.376(7) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C1T C6T 1.375(6) .
C1T C2T 1.376(6) .
C1T H1T 0.9500 .
C2T C3T 1.365(5) .
C2T H2T 0.9500 .
C3T C4T 1.359(6) .
C3T H3T 0.9500 .
C4T C5T 1.366(6) .
C4T H4T 0.9500 .
C5T C6T 1.374(6) .
C5T H5T 0.9500 .
C6T H6T 0.9500 .
C11S C16S 1.361(7) .
C11S C12S 1.379(7) .
C11S H11S 0.9500 .
C12S C13S 1.366(7) .
C12S H12S 0.9500 .
C13S C14S 1.371(7) .
C13S H13S 0.9500 .
C14S C15S 1.366(7) .
C14S H14S 0.9500 .
C15S C16S 1.367(7) .
C15S H15S 0.9500 .
C16S H16S 0.9500 .
C11T C16T 1.359(6) .
C11T C12T 1.382(6) .
C11T H11T 0.9500 .
C12T C13T 1.364(6) .
C12T H12T 0.9500 .
C13T C14T 1.362(6) .
C13T H13T 0.9500 .
C14T C15T 1.382(5) .
C14T H14T 0.9500 .
C15T C16T 1.366(6) .
C15T H15T 0.9500 .
C16T H16T 0.9500 .
C21S C22S 1.363(5) .
C21S C26S 1.380(5) .
C21S H21S 0.9500 .
C22S C23S 1.368(5) .
C22S H22S 0.9500 .
C23S C24S 1.369(5) .
C23S H23S 0.9500 .
C24S C25S 1.363(5) .
C24S H24S 0.9500 .
C25S C26S 1.374(5) .
C25S H25S 0.9500 .
C26S H26S 0.9500 .
C21T C26T 1.362(7) .
C21T C22T 1.368(7) .
C21T H21T 0.9500 .
C22T C23T 1.363(7) .
C22T H22T 0.9500 .
C23T C24T 1.374(7) .
C23T H23T 0.9500 .
C24T C25T 1.365(7) .
C24T H24T 0.9500 .
C25T C26T 1.363(7) .
C25T H25T 0.9500 .
C26T H26T 0.9500 .
C31S C32S 1.372(5) .
C31S C33S 1.382(5) 2_657
C31S H31S 0.9500 .
C32S C33S 1.364(4) .
C32S H32S 0.9500 .
C33S H33S 0.9500 .
C31T C33T 1.365(5) 2_657
C31T C32T 1.370(5) .
C31T H31T 0.9500 .
C32T C33T 1.361(5) .
C32T H32T 0.9500 .
C33T H33T 0.9500 .
