#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:29:28 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135557.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_4135557
loop_
_publ_author_name
'Shao, Li'
'Zhang, Hanwen'
'He, Xiaoqing'
'Hua, Bin'
'Hu, Xiangquan'
'Wan, Caixia'
'Kelley, Steven P.'
'Atwood, Jerry L.'
_publ_section_title
;
 Molecular Entrapment of Polymers by Pyrogallol[4]arenes.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              693
_journal_page_last               698
_journal_paper_doi               10.1021/jacs.0c12685
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C40 H48 O12, 2(C6 H14 O4)'
_chemical_formula_sum            'C52 H76 O20'
_chemical_formula_weight         1021.12
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                103.460(2)
_cell_angle_beta                 101.469(2)
_cell_angle_gamma                91.663(2)
_cell_formula_units_Z            4
_cell_length_a                   13.0619(12)
_cell_length_b                   17.9017(17)
_cell_length_c                   22.873(2)
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.72
_cell_measurement_theta_min      2.31
_cell_volume                     5081.7(8)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            227305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.823
_diffrn_reflns_theta_min         1.173
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         34510
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0808P)²+3.6549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25749
_reflns_number_total             34510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12685_si_003.cif
_cod_data_source_block           s1
_cod_original_cell_volume        5081.6(8)
_cod_database_code               4135557
_shelx_shelxl_version_number     2017/1
_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_max   0.980
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4C-H4C
 0.98 with sigma of 0.02
 H4C-O3F
 1.78 with sigma of 0.02
 C1-C3
 1.54 with sigma of 0.02
 C35A-C3
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: O1F(0.6) O1F'(0.4) O2F(0.6) O2F'(0.4) O4F(0.667) O4F'(0.333)
 H1FA(0.6) H1FB(0.6) H1FC(0.4) H1FD(0.4) C2F(0.6) H2FA(0.6) H2FB(0.6) C2F'(0.4)
 H2FC(0.4) H2FD(0.4) H3FA(0.6) H3FB(0.6) H3FC(0.4) H3FD(0.4) H5FA(0.667)
 H5FB(0.667) H5FC(0.333) H5FD(0.333) C6F(0.667) H6FA(0.667) H6FB(0.667)
 C6F'(0.333) H6FC(0.333) H6FD(0.333) H30C(0.667) H30D(0.667) H30E(0.333)
 H30F(0.333) C31'(0.333) H31D(0.333) H31E(0.333) H31F(0.333) C31B(0.667)
 H31G(0.667) H31H(0.667) H31I(0.667) H35A(0.85) H35B(0.85) H35C(0.15)
 H35D(0.15) C36A(0.85) H36A(0.85) H36B(0.85) C37A(0.85) H37A(0.85) H37B(0.85)
 H37C(0.85) C1(0.15) H1B(0.15) H1C(0.15) H1D(0.15) C3(0.15) H3B(0.15) H3C(0.15)
4.a Ternary CH refined with riding coordinates:
 C7A(H7AA), C7B(H7BA), C14A(H14A), C14B(H14B), C21A(H21A), C21B(H21B),
 C28A(H28A), C28B(H28B)
4.b Secondary CH2 refined with riding coordinates:
 C1C(H1CB,H1CC), C1D(H1DB,H1DC), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1F(H1FC,
 H1FD), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C2E(H2EA,H2EB), C2F(H2FA,H2FB),
 C2F'(H2FC,H2FD), C3C(H3CA,H3CB), C3D(H3DA,H3DB), C3E(H3EA,H3EB), C3F(H3FA,
 H3FB), C3F(H3FC,H3FD), C4C(H4CA,H4CB), C4D(H4DA,H4DB), C4E(H4EA,H4EB),
 C4F(H4FA,H4FB), C5C(H5CA,H5CB), C5D(H5DA,H5DB), C5E(H5EA,H5EB), C5F(H5FA,H5FB),
  C5F(H5FC,H5FD), C6C(H6CA,H6CB), C6D(H6DA,H6DB), C6E(H6EA,H6EB), C6F(H6FA,
 H6FB), C6F'(H6FC,H6FD), C29A(H29A,H29B), C29B(H29C,H29D), C30A(H30A,H30B),
 C30B(H30C,H30D), C30B(H30E,H30F), C32A(H32A,H32B), C32B(H32C,H32D), C33A(H33A,
 H33B), C33B(H33C,H33D), C35A(H35A,H35B), C35A(H35C,H35D), C35B(H35E,H35F),
 C36A(H36A,H36B), C36B(H36C,H36D), C38A(H38A,H38B), C38B(H38C,H38D), C39A(H39A,
 H39B), C39B(H39C,H39D), C3(H3B,H3C)
4.c Me refined with riding coordinates:
 C1(H1B,H1C,H1D)
4.d Aromatic/amide H refined with riding coordinates:
 C5A(H5AA), C5B(H5BA), C13A(H13A), C13B(H13B), C20A(H20A), C20B(H20B),
 C27A(H27A), C27B(H27B)
4.e Idealised Me refined as rotating group:
 C31'(H31D,H31E,H31F), C31A(H31A,H31B,H31C), C31B(H31G,H31H,H31I), C34A(H34A,
 H34B,H34C), C34B(H34D,H34E,H34F), C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F),
 C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O5B O 0.47479(8) 0.03858(6) -0.13482(5) 0.01811(19) Uani 1 1 d . . . . .
H5B H 0.5068(17) 0.0020(13) -0.1338(10) 0.027 Uiso 1 1 d . U . . .
O10B O 1.01974(8) 0.36571(6) 0.24910(4) 0.01604(18) Uani 1 1 d . . . . .
H10B H 1.0260(16) 0.3259(13) 0.2281(10) 0.024 Uiso 1 1 d . U . . .
O2A O 0.94484(9) 0.59132(6) 0.60855(5) 0.0212(2) Uani 1 1 d . . . . .
H2A H 0.9097(18) 0.5506(14) 0.5877(11) 0.032 Uiso 1 1 d . U . . .
O12A O 0.72886(8) 0.54575(6) 0.37505(5) 0.0201(2) Uani 1 1 d . . . . .
H12A H 0.7386(18) 0.5336(13) 0.3417(11) 0.030 Uiso 1 1 d . U . . .
O11B O 0.88109(9) 0.44658(7) 0.31044(5) 0.0217(2) Uani 1 1 d . . . . .
H11B H 0.9335(19) 0.4278(13) 0.3244(11) 0.033 Uiso 1 1 d . U . . .
O1B O 0.54187(9) 0.44296(6) 0.17566(5) 0.0220(2) Uani 1 1 d . . . . .
H1BA H 0.4894(19) 0.4335(13) 0.1861(11) 0.033 Uiso 1 1 d . U . . .
O9A O 0.37660(9) 0.74878(7) 0.48687(5) 0.0239(2) Uani 1 1 d . . . . .
H9A H 0.3848(19) 0.7295(14) 0.4510(12) 0.036 Uiso 1 1 d . U . . .
O3B O 0.37904(9) 0.26275(6) -0.00659(5) 0.0222(2) Uani 1 1 d . . . . .
H3BA H 0.3785(18) 0.2439(14) -0.0409(11) 0.033 Uiso 1 1 d . U . . .
O2B O 0.39660(9) 0.32752(7) 0.11386(5) 0.0242(2) Uani 1 1 d . . . . .
H2B H 0.3735(19) 0.2832(14) 0.0968(11) 0.036 Uiso 1 1 d . U . . .
O12B O 0.72275(9) 0.50886(7) 0.25267(5) 0.0227(2) Uani 1 1 d . . . . .
H12B H 0.6664(19) 0.4963(14) 0.2309(11) 0.034 Uiso 1 1 d . U . . .
O1A O 0.86597(10) 0.56649(6) 0.48600(5) 0.0268(2) Uani 1 1 d . . . . .
H1A H 0.831(2) 0.5614(14) 0.4513(12) 0.040 Uiso 1 1 d . U . . .
O7A O 0.52293(10) 0.91365(8) 0.67761(5) 0.0274(3) Uani 1 1 d . . . . .
H7A H 0.569(2) 0.9429(15) 0.6955(12) 0.041 Uiso 1 1 d . U . . .
O8A O 0.38864(10) 0.79911(8) 0.60760(6) 0.0287(3) Uani 1 1 d . . . . .
H8A H 0.360(2) 0.7605(15) 0.5820(12) 0.043 Uiso 1 1 d . U . . .
O10A O 0.40589(9) 0.66505(7) 0.37337(6) 0.0263(2) Uani 1 1 d . . . . .
H10A H 0.383(2) 0.6221(15) 0.3609(12) 0.039 Uiso 1 1 d . U . . .
O11A O 0.51113(9) 0.53593(7) 0.34658(6) 0.0301(3) Uani 1 1 d . . . . .
H11A H 0.544(2) 0.5035(16) 0.3544(12) 0.045 Uiso 1 1 d . U . . .
O9B O 1.00530(8) 0.22309(6) 0.16722(4) 0.01585(18) Uani 1 1 d . . . . .
H9B H 0.9962(17) 0.1865(13) 0.1771(10) 0.024 Uiso 1 1 d . U . . .
O1C O 0.70536(11) 0.47048(8) 0.65619(7) 0.0355(3) Uani 1 1 d . . . . .
H1CA H 0.685(2) 0.4878(17) 0.6252(14) 0.053 Uiso 1 1 d . U . . .
O1D O 0.43811(10) -0.18371(7) -0.05847(6) 0.0254(2) Uani 1 1 d . . . . .
H1DA H 0.474(2) -0.1948(15) -0.0372(12) 0.038 Uiso 1 1 d . U . . .
O1E O 0.73817(8) 0.05209(6) 0.10167(5) 0.0193(2) Uani 1 1 d . . . . .
H1E H 0.7247(17) 0.0909(14) 0.1193(11) 0.029 Uiso 1 1 d . U . . .
O1F O 0.37356(19) 0.44640(15) 0.22668(11) 0.0365(5) Uani 0.6 1 d . . P A 1
O1F' O 0.3961(4) 0.4204(3) 0.2469(2) 0.0453(10) Uiso 0.4 1 d . . P A 2
O6B O 0.68707(8) 0.03225(6) -0.12249(4) 0.01449(17) Uani 1 1 d . . . . .
H6B H 0.7408(17) 0.0334(12) -0.1004(10) 0.022 Uiso 1 1 d . U . . .
O2C O 0.84629(9) 0.44540(7) 0.57062(5) 0.0263(2) Uani 1 1 d . . . . .
O2D O 0.29252(9) -0.19605(6) -0.16634(5) 0.0193(2) Uani 1 1 d . . . . .
O2E O 0.79106(8) -0.06198(6) 0.01447(5) 0.01899(19) Uani 1 1 d . . . . .
O2F O 0.2686(2) 0.29179(15) 0.27982(11) 0.0392(5) Uani 0.6 1 d . . P A 1
O2F' O 0.3657(3) 0.2866(2) 0.28685(17) 0.0391(8) Uiso 0.4 1 d . . P A 2
O8B O 0.94232(8) 0.07503(6) 0.09588(4) 0.01525(18) Uani 1 1 d . . . . .
H8B H 0.8854(17) 0.0639(12) 0.1017(10) 0.023 Uiso 1 1 d . U . . .
O3C O 0.73384(10) 0.33950(8) 0.44632(6) 0.0327(3) Uani 1 1 d . . . . .
O3D O 0.22624(8) -0.09245(6) -0.24079(5) 0.0198(2) Uani 1 1 d . . . . .
O3E O 0.69781(8) -0.18310(6) -0.09393(5) 0.0234(2) Uani 1 1 d . . . . .
O3F O 0.41671(15) 0.32788(12) 0.41042(8) 0.0598(5) Uani 1 1 d D . . . .
O4A O 1.02392(8) 0.89254(6) 0.77217(4) 0.01519(18) Uani 1 1 d . . . . .
H4A H 1.0734(17) 0.8916(12) 0.7598(10) 0.023 Uiso 1 1 d . U . . .
O4C O 0.57649(12) 0.41045(9) 0.37938(8) 0.0458(4) Uani 1 1 d D . . . .
H4C H 0.5161(19) 0.3748(16) 0.3835(14) 0.069 Uiso 1 1 d D U . . .
O4D O 0.23670(9) 0.06414(7) -0.16207(5) 0.0234(2) Uani 1 1 d . . . . .
H4D H 0.2435(18) 0.0238(14) -0.1480(11) 0.035 Uiso 1 1 d . U . . .
O4E O 0.51627(9) -0.10922(7) -0.13721(6) 0.0244(2) Uani 1 1 d . . . . .
H4E H 0.4901(19) -0.1305(14) -0.1160(11) 0.037 Uiso 1 1 d . U . . .
O4F O 0.3782(3) 0.4931(2) 0.4525(2) 0.0981(14) Uani 0.667 1 d . . P B 1
O4F' O 0.3111(6) 0.4533(4) 0.4406(3) 0.0670(16) Uiso 0.333 1 d . . P C 2
O7B O 0.85936(8) 0.05226(6) -0.02949(4) 0.01576(18) Uani 1 1 d . . . . .
H7B H 0.8552(16) 0.0205(12) -0.0106(10) 0.024 Uiso 1 1 d . U . . .
O5A O 0.87414(8) 0.96231(6) 0.82551(4) 0.01683(19) Uani 1 1 d . . . . .
H5A H 0.9303(17) 0.9510(12) 0.8435(10) 0.025 Uiso 1 1 d . U . . .
O3A O 1.01085(9) 0.73444(6) 0.67890(4) 0.0190(2) Uani 1 1 d . . . . .
H3A H 1.0000(17) 0.6954(13) 0.6881(10) 0.029 Uiso 1 1 d . U . . .
O6A O 0.70037(8) 1.00600(6) 0.75725(5) 0.01747(19) Uani 1 1 d . . . . .
H6A H 0.7132(17) 1.0083(12) 0.7935(10) 0.026 Uiso 1 1 d . U . . .
O4B O 0.38742(8) 0.17639(6) -0.11926(5) 0.01822(19) Uani 1 1 d . . . . .
H4B H 0.3557(17) 0.1364(13) -0.1318(10) 0.027 Uiso 1 1 d . U . . .
C1A C 0.89637(11) 0.64113(8) 0.51776(6) 0.0176(2) Uani 1 1 d . . . . .
C1B C 0.53334(11) 0.41518(8) 0.11338(6) 0.0168(2) Uani 1 1 d . . . . .
C1C C 0.81534(15) 0.46920(12) 0.67236(9) 0.0348(4) Uani 1 1 d . . . . .
H1CB H 0.833734 0.453582 0.710744 0.042 Uiso 1 1 calc R U . . .
H1CC H 0.847578 0.520798 0.678911 0.042 Uiso 1 1 calc R U . . .
C1D C 0.34083(13) -0.22899(10) -0.07045(7) 0.0239(3) Uani 1 1 d . . . . .
H1DB H 0.289128 -0.197565 -0.053871 0.029 Uiso 1 1 calc R U . . .
H1DC H 0.350159 -0.271378 -0.050581 0.029 Uiso 1 1 calc R U . . .
C1E C 0.66694(11) 0.02621(9) 0.04319(7) 0.0202(3) Uani 1 1 d . . . . .
H1EA H 0.680215 0.057410 0.015637 0.024 Uiso 1 1 calc R U . . .
H1EB H 0.595289 0.031091 0.048315 0.024 Uiso 1 1 calc R U . . .
C1F C 0.29888(16) 0.38303(13) 0.23055(9) 0.0394(5) Uani 1 1 d . . . . .
H1FA H 0.235131 0.404181 0.240422 0.047 Uiso 0.6 1 calc R U P A 1
H1FB H 0.280560 0.345469 0.191261 0.047 Uiso 0.6 1 calc R U P A 1
H1FC H 0.289901 0.347860 0.190296 0.047 Uiso 0.4 1 calc R U P A 2
H1FD H 0.246071 0.419884 0.228595 0.047 Uiso 0.4 1 calc R U P A 2
C2A C 0.93649(11) 0.65146(8) 0.58043(6) 0.0159(2) Uani 1 1 d . . . . .
C2B C 0.45863(11) 0.35529(8) 0.08139(6) 0.0175(2) Uani 1 1 d . . . . .
C2C C 0.85807(15) 0.41561(11) 0.62422(8) 0.0317(4) Uani 1 1 d . . . . .
H2CA H 0.931585 0.410416 0.639640 0.038 Uiso 1 1 calc R U . . .
H2CB H 0.820749 0.365080 0.613930 0.038 Uiso 1 1 calc R U . . .
C2D C 0.30335(12) -0.25980(8) -0.13854(7) 0.0216(3) Uani 1 1 d . . . . .
H2DA H 0.353362 -0.293150 -0.155011 0.026 Uiso 1 1 calc R U . . .
H2DB H 0.236496 -0.289558 -0.147168 0.026 Uiso 1 1 calc R U . . .
C2E C 0.68261(11) -0.05652(9) 0.01669(7) 0.0202(3) Uani 1 1 d . . . . .
H2EA H 0.662819 -0.088514 0.042164 0.024 Uiso 1 1 calc R U . . .
H2EB H 0.639338 -0.074127 -0.024349 0.024 Uiso 1 1 calc R U . . .
C2F C 0.3472(3) 0.34726(19) 0.27661(15) 0.0365(7) Uani 0.6 1 d . . P A 1
H2FA H 0.369094 0.384711 0.315764 0.044 Uiso 0.6 1 calc R U P A 1
H2FB H 0.407947 0.322238 0.265667 0.044 Uiso 0.6 1 calc R U P A 1
C2F' C 0.2858(6) 0.3358(4) 0.2811(3) 0.0464(13) Uiso 0.4 1 d . . P A 2
H2FC H 0.288194 0.371534 0.320514 0.056 Uiso 0.4 1 calc R U P A 2
H2FD H 0.218402 0.306097 0.268733 0.056 Uiso 0.4 1 calc R U P A 2
C3A C 0.97198(10) 0.72436(8) 0.61737(6) 0.0143(2) Uani 1 1 d . . . . .
C3B C 0.45093(11) 0.32521(8) 0.01856(6) 0.0165(2) Uani 1 1 d . . . . .
C3C C 0.89226(15) 0.39941(10) 0.52429(9) 0.0312(4) Uani 1 1 d . . . . .
H3CA H 0.959107 0.385073 0.543937 0.037 Uiso 1 1 calc R U . . .
H3CB H 0.906181 0.430666 0.496909 0.037 Uiso 1 1 calc R U . . .
C3D C 0.25894(14) -0.21953(10) -0.23131(7) 0.0270(3) Uani 1 1 d . . . . .
H3DA H 0.183791 -0.232276 -0.242190 0.032 Uiso 1 1 calc R U . . .
H3DB H 0.292877 -0.265072 -0.247242 0.032 Uiso 1 1 calc R U . . .
C3E C 0.82229(12) -0.13889(9) 0.00220(8) 0.0245(3) Uani 1 1 d . . . . .
H3EA H 0.781832 -0.170147 0.020277 0.029 Uiso 1 1 calc R U . . .
H3EB H 0.895645 -0.138578 0.021283 0.029 Uiso 1 1 calc R U . . .
C3F C 0.3236(4) 0.23833(17) 0.31969(13) 0.0836(12) Uani 1 1 d . . . . .
H3FA H 0.285043 0.188132 0.307732 0.100 Uiso 0.6 1 calc R U P A 1
H3FB H 0.394113 0.231450 0.312937 0.100 Uiso 0.6 1 calc R U P A 1
H3FC H 0.361502 0.192249 0.316709 0.100 Uiso 0.4 1 calc R U P A 2
H3FD H 0.251110 0.222465 0.299458 0.100 Uiso 0.4 1 calc R U P A 2
C4A C 0.96992(10) 0.78835(7) 0.59236(6) 0.0130(2) Uani 1 1 d . . . . .
C4B C 0.51589(10) 0.35525(8) -0.01322(6) 0.0151(2) Uani 1 1 d . . . . .
C4C C 0.82788(14) 0.32764(10) 0.48651(8) 0.0293(3) Uani 1 1 d . . . . .
H4CA H 0.870897 0.296533 0.461890 0.035 Uiso 1 1 calc R U . . .
H4CB H 0.809037 0.298402 0.514105 0.035 Uiso 1 1 calc R U . . .
C4D C 0.28612(14) -0.15585(11) -0.25895(7) 0.0282(3) Uani 1 1 d . . . . .
H4DA H 0.360316 -0.139904 -0.245094 0.034 Uiso 1 1 calc R U . . .
H4DB H 0.270916 -0.173544 -0.303429 0.034 Uiso 1 1 calc R U . . .
C4E C 0.80652(12) -0.17408(10) -0.06567(9) 0.0307(4) Uani 1 1 d . . . . .
H4EA H 0.843389 -0.141309 -0.084358 0.037 Uiso 1 1 calc R U . . .
H4EB H 0.835391 -0.223926 -0.072319 0.037 Uiso 1 1 calc R U . . .
C4F C 0.3277(2) 0.27390(15) 0.38614(10) 0.0478(5) Uani 1 1 d . . . . .
H4FA H 0.264447 0.299690 0.390590 0.057 Uiso 1 1 calc R U . . .
H4FB H 0.331915 0.234100 0.408758 0.057 Uiso 1 1 calc R U . . .
C5A C 0.93003(10) 0.77659(8) 0.52942(6) 0.0138(2) Uani 1 1 d . . . . .
H5AA H 0.927834 0.818828 0.512128 0.017 Uiso 1 1 calc R U . . .
C5B C 0.59079(10) 0.41493(8) 0.02065(6) 0.0155(2) Uani 1 1 d . . . . .
H5BA H 0.635044 0.435570 0.000206 0.019 Uiso 1 1 calc R U . . .
C5C C 0.75049(15) 0.36672(11) 0.39491(9) 0.0338(4) Uani 1 1 d . . . . .
H5CA H 0.798151 0.335086 0.374412 0.041 Uiso 1 1 calc R U . . .
H5CB H 0.781628 0.419353 0.408670 0.041 Uiso 1 1 calc R U . . .
C5D C 0.26249(13) -0.02430(10) -0.25533(7) 0.0246(3) Uani 1 1 d . . . . .
H5DA H 0.249339 -0.031167 -0.299580 0.030 Uiso 1 1 calc R U . . .
H5DB H 0.337300 -0.013615 -0.239129 0.030 Uiso 1 1 calc R U . . .
C5E C 0.67840(13) -0.16404(10) -0.15247(8) 0.0274(3) Uani 1 1 d . . . . .
H5EA H 0.708844 -0.200661 -0.181299 0.033 Uiso 1 1 calc R U . . .
H5EB H 0.710738 -0.113057 -0.148209 0.033 Uiso 1 1 calc R U . . .
C5F C 0.4213(2) 0.36811(17) 0.47249(11) 0.0535(6) Uani 1 1 d . . . . .
H5FA H 0.493175 0.387609 0.491462 0.064 Uiso 0.667 1 calc R U P D 1
H5FB H 0.400597 0.332137 0.494654 0.064 Uiso 0.667 1 calc R U P D 1
H5FC H 0.363354 0.348702 0.486989 0.064 Uiso 0.333 1 calc R U P E 2
H5FD H 0.486034 0.359176 0.498193 0.064 Uiso 0.333 1 calc R U P E 2
C6A C 0.89319(10) 0.70399(8) 0.49122(6) 0.0148(2) Uani 1 1 d . . . . .
C6B C 0.60208(10) 0.44489(8) 0.08374(6) 0.0157(2) Uani 1 1 d . . . . .
C6C C 0.64770(16) 0.36327(11) 0.35118(9) 0.0355(4) Uani 1 1 d . . . . .
H6CA H 0.659035 0.380259 0.315517 0.043 Uiso 1 1 calc R U . . .
H6CB H 0.617491 0.310401 0.337253 0.043 Uiso 1 1 calc R U . . .
C6D C 0.20512(13) 0.04124(10) -0.22717(8) 0.0264(3) Uani 1 1 d . . . . .
H6DA H 0.217138 0.084896 -0.244016 0.032 Uiso 1 1 calc R U . . .
H6DB H 0.130538 0.026151 -0.238280 0.032 Uiso 1 1 calc R U . . .
C6E C 0.56278(13) -0.16599(10) -0.17622(8) 0.0259(3) Uani 1 1 d . . . . .
H6EA H 0.549735 -0.157082 -0.217200 0.031 Uiso 1 1 calc R U . . .
H6EB H 0.530654 -0.216600 -0.179053 0.031 Uiso 1 1 calc R U . . .
C6F C 0.3530(3) 0.4338(2) 0.47905(18) 0.0504(8) Uani 0.667 1 d . . P B 1
H6FA H 0.281053 0.413951 0.460581 0.061 Uiso 0.667 1 calc R U P B 1
H6FB H 0.356749 0.455529 0.522510 0.061 Uiso 0.667 1 calc R U P B 1
C6F' C 0.4161(8) 0.4478(5) 0.4774(4) 0.059(2) Uiso 0.333 1 d . . P C 2
H6FC H 0.470734 0.467968 0.460797 0.071 Uiso 0.333 1 calc R U P C 2
H6FD H 0.422817 0.475787 0.519941 0.071 Uiso 0.333 1 calc R U P C 2
C7A C 1.01125(10) 0.86628(7) 0.63522(6) 0.0127(2) Uani 1 1 d . . . . .
H7AA H 1.070188 0.857201 0.666025 0.015 Uiso 1 1 calc R U . . .
C7B C 0.50590(10) 0.32028(8) -0.08177(6) 0.0158(2) Uani 1 1 d . . . . .
H7BA H 0.430902 0.309048 -0.099908 0.019 Uiso 1 1 calc R U . . .
C8A C 0.92924(10) 0.90168(7) 0.66981(6) 0.0123(2) Uani 1 1 d . . . . .
C8B C 0.55574(10) 0.24365(8) -0.09192(6) 0.0153(2) Uani 1 1 d . . . . .
C9A C 0.94132(10) 0.91397(7) 0.73355(6) 0.0126(2) Uani 1 1 d . . . . .
C9B C 0.49411(10) 0.17399(8) -0.11069(6) 0.0150(2) Uani 1 1 d . . . . .
C10A C 0.86545(10) 0.94925(7) 0.76327(5) 0.0131(2) Uani 1 1 d . . . . .
C10B C 0.53988(10) 0.10392(8) -0.11877(6) 0.0145(2) Uani 1 1 d . . . . .
C11A C 0.77721(10) 0.97287(7) 0.72943(6) 0.0132(2) Uani 1 1 d . . . . .
C11B C 0.64822(10) 0.10396(7) -0.11115(6) 0.0133(2) Uani 1 1 d . . . . .
C12A C 0.76403(10) 0.96302(7) 0.66611(6) 0.0127(2) Uani 1 1 d . . . . .
C12B C 0.71197(10) 0.17256(7) -0.09470(6) 0.0132(2) Uani 1 1 d . . . . .
C13A C 0.83970(10) 0.92608(7) 0.63769(6) 0.0133(2) Uani 1 1 d . . . . .
H13A H 0.830049 0.917246 0.595176 0.016 Uiso 1 1 calc R U . . .
C13B C 0.66386(10) 0.24125(8) -0.08371(6) 0.0152(2) Uani 1 1 d . . . . .
H13B H 0.705682 0.287429 -0.070331 0.018 Uiso 1 1 calc R U . . .
C14A C 0.67221(10) 0.99487(7) 0.62952(6) 0.0132(2) Uani 1 1 d . . . . .
H14A H 0.636949 1.026549 0.659388 0.016 Uiso 1 1 calc R U . . .
C14B C 0.83023(10) 0.17290(8) -0.08898(6) 0.0134(2) Uani 1 1 d . . . . .
H14B H 0.845213 0.121337 -0.109813 0.016 Uiso 1 1 calc R U . . .
C15A C 0.59237(10) 0.93075(8) 0.58931(6) 0.0141(2) Uani 1 1 d . . . . .
C15B C 0.88339(10) 0.18662(8) -0.02137(6) 0.0129(2) Uani 1 1 d . . . . .
C16A C 0.52443(11) 0.89442(9) 0.61615(6) 0.0186(3) Uani 1 1 d . . . . .
C16B C 0.89149(10) 0.12499(7) 0.00640(6) 0.0130(2) Uani 1 1 d . . . . .
C17A C 0.45309(11) 0.83396(9) 0.58011(7) 0.0199(3) Uani 1 1 d . . . . .
C17B C 0.93147(10) 0.13676(7) 0.06927(6) 0.0127(2) Uani 1 1 d . . . . .
C18A C 0.44944(11) 0.80929(8) 0.51723(6) 0.0178(2) Uani 1 1 d . . . . .
C18B C 0.96527(10) 0.21087(7) 0.10518(6) 0.0129(2) Uani 1 1 d . . . . .
C19A C 0.51478(10) 0.84496(8) 0.48901(6) 0.0149(2) Uani 1 1 d . . . . .
C19B C 0.96333(10) 0.27353(7) 0.07852(6) 0.0125(2) Uani 1 1 d . . . . .
C20A C 0.58549(10) 0.90539(8) 0.52612(6) 0.0141(2) Uani 1 1 d . . . . .
H20A H 0.629871 0.929772 0.507948 0.017 Uiso 1 1 calc R U . . .
C20B C 0.92110(10) 0.25951(8) 0.01549(6) 0.0136(2) Uani 1 1 d . . . . .
H20B H 0.918007 0.300920 -0.002773 0.016 Uiso 1 1 calc R U . . .
C21A C 0.50841(10) 0.81589(8) 0.42037(6) 0.0159(2) Uani 1 1 d . . . . .
H21A H 0.434377 0.801196 0.401086 0.019 Uiso 1 1 calc R U . . .
C21B C 1.00866(10) 0.35296(7) 0.11747(6) 0.0135(2) Uani 1 1 d . . . . .
H21B H 1.068833 0.344915 0.147971 0.016 Uiso 1 1 calc R U . . .
C22A C 0.56668(11) 0.74341(8) 0.40753(6) 0.0171(2) Uani 1 1 d . . . . .
C22B C 0.93132(10) 0.39393(7) 0.15320(6) 0.0132(2) Uani 1 1 d . . . . .
C23A C 0.51319(11) 0.67085(9) 0.38298(7) 0.0202(3) Uani 1 1 d . . . . .
C23B C 0.94206(10) 0.39933(7) 0.21605(6) 0.0139(2) Uani 1 1 d . . . . .
C24A C 0.56749(12) 0.60524(9) 0.37058(7) 0.0209(3) Uani 1 1 d . . . . .
C24B C 0.87324(11) 0.43925(8) 0.24880(6) 0.0158(2) Uani 1 1 d . . . . .
C25A C 0.67639(11) 0.61232(8) 0.38310(6) 0.0177(2) Uani 1 1 d . . . . .
C25B C 0.79033(11) 0.47230(8) 0.21821(6) 0.0171(2) Uani 1 1 d . . . . .
C26A C 0.73197(10) 0.68390(8) 0.40836(6) 0.0154(2) Uani 1 1 d . . . . .
C26B C 0.77716(11) 0.46779(8) 0.15545(6) 0.0155(2) Uani 1 1 d . . . . .
C27A C 0.67555(11) 0.74822(8) 0.42070(6) 0.0165(2) Uani 1 1 d . . . . .
H27A H 0.711913 0.796193 0.438402 0.020 Uiso 1 1 calc R U . . .
C27B C 0.84767(10) 0.42757(7) 0.12417(6) 0.0148(2) Uani 1 1 d . . . . .
H27B H 0.838412 0.423010 0.082070 0.018 Uiso 1 1 calc R U . . .
C28A C 0.85087(10) 0.69138(8) 0.42234(6) 0.0154(2) Uani 1 1 d . . . . .
H28A H 0.873209 0.641722 0.402567 0.018 Uiso 1 1 calc R U . . .
C28B C 0.68857(11) 0.50564(8) 0.12162(6) 0.0159(2) Uani 1 1 d . . . . .
H28B H 0.658593 0.539438 0.153079 0.019 Uiso 1 1 calc R U . . .
C29A C 1.05328(11) 0.92390(8) 0.60350(6) 0.0158(2) Uani 1 1 d . . . . .
H29A H 0.997122 0.932180 0.571434 0.019 Uiso 1 1 calc R U . . .
H29B H 1.073544 0.972820 0.633421 0.019 Uiso 1 1 calc R U . . .
C29B C 0.54865(12) 0.37442(8) -0.11561(6) 0.0192(3) Uani 1 1 d . . . . .
H29C H 0.623657 0.384738 -0.100040 0.023 Uiso 1 1 calc R U . . .
H29D H 0.516900 0.423008 -0.107035 0.023 Uiso 1 1 calc R U . . .
C30A C 1.14670(11) 0.89855(9) 0.57514(7) 0.0204(3) Uani 1 1 d . . . . .
H30A H 1.196564 0.878771 0.604158 0.024 Uiso 1 1 calc R U . . .
H30B H 1.122958 0.857114 0.538562 0.024 Uiso 1 1 calc R U . . .
C30B C 0.52731(15) 0.34128(11) -0.18526(7) 0.0295(3) Uani 1 1 d . . . . .
H30C H 0.546027 0.288370 -0.193390 0.035 Uiso 0.667 1 calc R U P F 1
H30D H 0.452809 0.340653 -0.201760 0.035 Uiso 0.667 1 calc R U P F 1
H30E H 0.560185 0.378016 -0.202391 0.035 Uiso 0.333 1 calc R U P G 2
H30F H 0.564563 0.295023 -0.192339 0.035 Uiso 0.333 1 calc R U P G 2
C31' C 0.4219(5) 0.3215(3) -0.2217(2) 0.0326(11) Uani 0.333 1 d . . P H 2
H31D H 0.390021 0.279797 -0.210022 0.049 Uiso 0.333 1 calc R U P H 2
H31E H 0.424320 0.306142 -0.264477 0.049 Uiso 0.333 1 calc R U P H 2
H31F H 0.381571 0.365456 -0.214751 0.049 Uiso 0.333 1 calc R U P H 2
C31A C 1.20099(15) 0.96415(11) 0.55811(8) 0.0315(4) Uani 1 1 d . . . . .
H31A H 1.152969 0.982090 0.527738 0.047 Uiso 1 1 calc R U . . .
H31B H 1.260512 0.946217 0.541764 0.047 Uiso 1 1 calc R U . . .
H31C H 1.223795 1.005594 0.594084 0.047 Uiso 1 1 calc R U . . .
C31B C 0.5839(3) 0.38359(17) -0.21729(11) 0.0336(6) Uani 0.667 1 d . . P H 1
H31G H 0.565675 0.436032 -0.209758 0.050 Uiso 0.667 1 calc R U P H 1
H31H H 0.565660 0.360312 -0.260646 0.050 Uiso 0.667 1 calc R U P H 1
H31I H 0.657892 0.382482 -0.202706 0.050 Uiso 0.667 1 calc R U P H 1
C32A C 0.71219(10) 1.04833(8) 0.59393(6) 0.0150(2) Uani 1 1 d . . . . .
H32A H 0.755106 1.020222 0.567559 0.018 Uiso 1 1 calc R U . . .
H32B H 0.652815 1.063896 0.567853 0.018 Uiso 1 1 calc R U . . .
C32B C 0.87171(11) 0.23014(8) -0.12075(6) 0.0172(2) Uani 1 1 d . . . . .
H32C H 0.855368 0.281478 -0.101797 0.021 Uiso 1 1 calc R U . . .
H32D H 0.947398 0.229911 -0.113947 0.021 Uiso 1 1 calc R U . . .
C33A C 0.77631(12) 1.12004(8) 0.63633(6) 0.0190(3) Uani 1 1 d . . . . .
H33A H 0.731841 1.150498 0.660298 0.023 Uiso 1 1 calc R U . . .
H33B H 0.832465 1.104617 0.664691 0.023 Uiso 1 1 calc R U . . .
C33B C 0.82706(14) 0.21307(10) -0.18967(7) 0.0256(3) Uani 1 1 d . . . . .
H33C H 0.846823 0.163113 -0.209311 0.031 Uiso 1 1 calc R U . . .
H33D H 0.751168 0.210833 -0.196943 0.031 Uiso 1 1 calc R U . . .
C34A C 0.82281(13) 1.16913(9) 0.60058(7) 0.0245(3) Uani 1 1 d . . . . .
H34A H 0.767742 1.182369 0.571023 0.037 Uiso 1 1 calc R U . . .
H34B H 0.871624 1.140692 0.579653 0.037 Uiso 1 1 calc R U . . .
H34C H 0.858422 1.215333 0.628479 0.037 Uiso 1 1 calc R U . . .
C34B C 0.86616(17) 0.27383(11) -0.21827(8) 0.0325(4) Uani 1 1 d . . . . .
H34D H 0.833934 0.262464 -0.261231 0.049 Uiso 1 1 calc R U . . .
H34E H 0.940861 0.273893 -0.213496 0.049 Uiso 1 1 calc R U . . .
H34F H 0.848403 0.323565 -0.198171 0.049 Uiso 1 1 calc R U . . .
C35A C 0.54611(11) 0.87539(9) 0.38952(6) 0.0184(2) Uani 1 1 d D . . . .
H35A H 0.621489 0.885818 0.402888 0.022 Uiso 0.85 1 calc R U P I 1
H35B H 0.513942 0.923168 0.401518 0.022 Uiso 0.85 1 calc R U P I 1
H35C H 0.614654 0.895574 0.414539 0.022 Uiso 0.15 1 calc R U P J 2
H35D H 0.500747 0.917022 0.396705 0.022 Uiso 0.15 1 calc R U P J 2
C35B C 1.05050(11) 0.40297(8) 0.07985(6) 0.0171(2) Uani 1 1 d . . . . .
H35E H 1.096752 0.373661 0.056533 0.020 Uiso 1 1 calc R U . . .
H35F H 0.992030 0.414447 0.050678 0.020 Uiso 1 1 calc R U . . .
C36A C 0.51733(15) 0.84535(11) 0.31967(7) 0.0214(3) Uani 0.85 1 d . . P K 1
H36A H 0.538544 0.793354 0.308491 0.026 Uiso 0.85 1 calc R U P K 1
H36B H 0.441912 0.843459 0.305826 0.026 Uiso 0.85 1 calc R U P K 1
C36B C 1.10976(13) 0.47849(9) 0.11871(7) 0.0237(3) Uani 1 1 d . . . . .
H36C H 1.063579 0.508540 0.141615 0.028 Uiso 1 1 calc R U . . .
H36D H 1.168270 0.467467 0.148094 0.028 Uiso 1 1 calc R U . . .
C37A C 0.56993(17) 0.89621(12) 0.28757(8) 0.0279(4) Uani 0.85 1 d . . P K 1
H37A H 0.547528 0.877245 0.243829 0.042 Uiso 0.85 1 calc R U P K 1
H37B H 0.644613 0.895397 0.299062 0.042 Uiso 0.85 1 calc R U P K 1
H37C H 0.550825 0.948069 0.299576 0.042 Uiso 0.85 1 calc R U P K 1
C37B C 1.15037(17) 0.52532(11) 0.07949(9) 0.0368(4) Uani 1 1 d . . . . .
H37D H 1.092552 0.536990 0.050761 0.055 Uiso 1 1 calc R U . . .
H37E H 1.197351 0.496187 0.057459 0.055 Uiso 1 1 calc R U . . .
H37F H 1.186916 0.572403 0.105436 0.055 Uiso 1 1 calc R U . . .
C38A C 0.89367(11) 0.75176(9) 0.39411(6) 0.0186(3) Uani 1 1 d . . . . .
H38A H 0.969450 0.757781 0.406892 0.022 Uiso 1 1 calc R U . . .
H38B H 0.867027 0.800892 0.409485 0.022 Uiso 1 1 calc R U . . .
C38B C 0.72937(11) 0.55682(8) 0.08477(7) 0.0197(3) Uani 1 1 d . . . . .
H38C H 0.770059 0.526977 0.057834 0.024 Uiso 1 1 calc R U . . .
H38D H 0.670357 0.573568 0.059240 0.024 Uiso 1 1 calc R U . . .
C39A C 0.86326(15) 0.72996(11) 0.32385(7) 0.0287(3) Uani 1 1 d . . . . .
H39A H 0.898461 0.684916 0.308320 0.034 Uiso 1 1 calc R U . . .
H39B H 0.788357 0.716397 0.311143 0.034 Uiso 1 1 calc R U . . .
C39B C 0.79735(13) 0.62735(9) 0.12631(8) 0.0279(3) Uani 1 1 d . . . . .
H39C H 0.754731 0.659789 0.150333 0.033 Uiso 1 1 calc R U . . .
H39D H 0.852277 0.610759 0.154670 0.033 Uiso 1 1 calc R U . . .
C40A C 0.89110(17) 0.79373(13) 0.29590(9) 0.0374(4) Uani 1 1 d . . . . .
H40A H 0.869498 0.777438 0.251942 0.056 Uiso 1 1 calc R U . . .
H40B H 0.965512 0.806137 0.307039 0.056 Uiso 1 1 calc R U . . .
H40C H 0.856103 0.838403 0.310854 0.056 Uiso 1 1 calc R U . . .
C40B C 0.84677(15) 0.67410(12) 0.09018(11) 0.0397(5) Uani 1 1 d . . . . .
H40D H 0.793370 0.685768 0.058896 0.060 Uiso 1 1 calc R U . . .
H40E H 0.897246 0.644917 0.071330 0.060 Uiso 1 1 calc R U . . .
H40F H 0.880958 0.721186 0.117445 0.060 Uiso 1 1 calc R U . . .
C1 C 0.4568(12) 0.8379(10) 0.2788(8) 0.053(4) Uiso 0.15 1 d D . P K 2
H1B H 0.464360 0.832592 0.237181 0.080 Uiso 0.15 1 calc R U P K 2
H1C H 0.434728 0.788694 0.284074 0.080 Uiso 0.15 1 calc R U P K 2
H1D H 0.405353 0.873687 0.287620 0.080 Uiso 0.15 1 calc R U P K 2
C3 C 0.5587(12) 0.8668(10) 0.3214(6) 0.043(3) Uiso 0.15 1 d D . P K 2
H3B H 0.581702 0.916265 0.316010 0.052 Uiso 0.15 1 calc R U P K 2
H3C H 0.611158 0.831039 0.312454 0.052 Uiso 0.15 1 calc R U P K 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
_geom_angle_publ_flag
C10B O5B H5B 111.1(16) . . ?
C23B O10B H10B 106.9(16) . . ?
C2A O2A H2A 114.4(16) . . ?
C25A O12A H12A 110.8(17) . . ?
C24B O11B H11B 109.9(16) . . ?
C1B O1B H1BA 111.9(17) . . ?
C18A O9A H9A 111.9(17) . . ?
C3B O3B H3BA 113.6(18) . . ?
C2B O2B H2B 111.1(17) . . ?
C25B O12B H12B 103.9(17) . . ?
C1A O1A H1A 114.8(18) . . ?
C16A O7A H7A 110.5(19) . . ?
C17A O8A H8A 106.8(18) . . ?
C23A O10A H10A 111.4(19) . . ?
C24A O11A H11A 110(2) . . ?
C18B O9B H9B 109.2(16) . . ?
C1C O1C H1CA 113(2) . . ?
C1D O1D H1DA 110(2) . . ?
C1E O1E H1E 111.1(17) . . ?
C11B O6B H6B 109.7(15) . . ?
C3C O2C C2C 112.02(14) . . ?
C3D O2D C2D 112.48(12) . . ?
C3E O2E C2E 114.39(11) . . ?
C2F O2F C3F 107.5(3) . . ?
C2F' O2F' C3F 99.7(4) . . ?
C17B O8B H8B 106.8(15) . . ?
C5C O3C C4C 114.53(14) . . ?
C4D O3D C5D 112.13(12) . . ?
C4E O3E C5E 112.23(13) . . ?
C4F O3F C5F 112.69(19) . . ?
C9A O4A H4A 111.9(16) . . ?
C6C O4C H4C 108.0(18) . . ?
C6D O4D H4D 108.9(16) . . ?
C6E O4E H4E 107.4(18) . . ?
C16B O7B H7B 114.2(15) . . ?
C10A O5A H5A 113.4(15) . . ?
C3A O3A H3A 108.7(16) . . ?
C11A O6A H6A 111.6(16) . . ?
C9B O4B H4B 114.9(16) . . ?
O1A C1A C2A 115.10(12) . . ?
O1A C1A C6A 124.70(12) . . ?
C2A C1A C6A 120.15(12) . . ?
O1B C1B C2B 119.26(13) . . ?
O1B C1B C6B 119.90(12) . . ?
C2B C1B C6B 120.78(12) . . ?
O1C C1C H1CB 109.1 . . ?
O1C C1C H1CC 109.1 . . ?
O1C C1C C2C 112.51(15) . . ?
H1CB C1C H1CC 107.8 . . ?
C2C C1C H1CB 109.1 . . ?
C2C C1C H1CC 109.1 . . ?
O1D C1D H1DB 109.8 . . ?
O1D C1D H1DC 109.8 . . ?
O1D C1D C2D 109.46(12) . . ?
H1DB C1D H1DC 108.2 . . ?
C2D C1D H1DB 109.8 . . ?
C2D C1D H1DC 109.8 . . ?
O1E C1E H1EA 110.0 . . ?
O1E C1E H1EB 110.0 . . ?
O1E C1E C2E 108.54(12) . . ?
H1EA C1E H1EB 108.4 . . ?
C2E C1E H1EA 110.0 . . ?
C2E C1E H1EB 110.0 . . ?
O1F C1F H1FA 109.9 . . ?
O1F C1F H1FB 109.9 . . ?
O1F' C1F H1FC 110.0 . . ?
O1F' C1F H1FD 110.0 . . ?
O1F' C1F C2F' 108.7(4) . . ?
H1FA C1F H1FB 108.3 . . ?
H1FC C1F H1FD 108.3 . . ?
C2F C1F O1F 109.0(2) . . ?
C2F C1F H1FA 109.9 . . ?
C2F C1F H1FB 109.9 . . ?
C2F' C1F H1FC 110.0 . . ?
C2F' C1F H1FD 110.0 . . ?
O2A C2A C1A 122.59(12) . . ?
O2A C2A C3A 116.88(11) . . ?
C3A C2A C1A 120.52(12) . . ?
O2B C2B C1B 117.42(12) . . ?
O2B C2B C3B 122.68(12) . . ?
C1B C2B C3B 119.89(13) . . ?
O2C C2C C1C 109.28(16) . . ?
O2C C2C H2CA 109.8 . . ?
O2C C2C H2CB 109.8 . . ?
C1C C2C H2CA 109.8 . . ?
C1C C2C H2CB 109.8 . . ?
H2CA C2C H2CB 108.3 . . ?
O2D C2D C1D 108.25(12) . . ?
O2D C2D H2DA 110.0 . . ?
O2D C2D H2DB 110.0 . . ?
C1D C2D H2DA 110.0 . . ?
C1D C2D H2DB 110.0 . . ?
H2DA C2D H2DB 108.4 . . ?
O2E C2E C1E 108.11(11) . . ?
O2E C2E H2EA 110.1 . . ?
O2E C2E H2EB 110.1 . . ?
C1E C2E H2EA 110.1 . . ?
C1E C2E H2EB 110.1 . . ?
H2EA C2E H2EB 108.4 . . ?
O2F C2F H2FA 110.7 . . ?
O2F C2F H2FB 110.7 . . ?
C1F C2F O2F 105.1(3) . . ?
C1F C2F H2FA 110.7 . . ?
C1F C2F H2FB 110.7 . . ?
H2FA C2F H2FB 108.8 . . ?
O2F' C2F' C1F 109.9(5) . . ?
O2F' C2F' H2FC 109.7 . . ?
O2F' C2F' H2FD 109.7 . . ?
C1F C2F' H2FC 109.7 . . ?
C1F C2F' H2FD 109.7 . . ?
H2FC C2F' H2FD 108.2 . . ?
O3A C3A C2A 120.44(12) . . ?
O3A C3A C4A 118.75(11) . . ?
C2A C3A C4A 120.81(12) . . ?
O3B C3B C2B 114.01(12) . . ?
O3B C3B C4B 124.87(12) . . ?
C4B C3B C2B 121.04(12) . . ?
O2C C3C H3CA 108.4 . . ?
O2C C3C H3CB 108.4 . . ?
O2C C3C C4C 115.37(15) . . ?
H3CA C3C H3CB 107.5 . . ?
C4C C3C H3CA 108.4 . . ?
C4C C3C H3CB 108.4 . . ?
O2D C3D H3DA 109.8 . . ?
O2D C3D H3DB 109.8 . . ?
O2D C3D C4D 109.45(13) . . ?
H3DA C3D H3DB 108.2 . . ?
C4D C3D H3DA 109.8 . . ?
C4D C3D H3DB 109.8 . . ?
O2E C3E H3EA 109.3 . . ?
O2E C3E H3EB 109.3 . . ?
O2E C3E C4E 111.72(14) . . ?
H3EA C3E H3EB 107.9 . . ?
C4E C3E H3EA 109.3 . . ?
C4E C3E H3EB 109.3 . . ?
O2F C3F H3FA 109.8 . . ?
O2F C3F H3FB 109.8 . . ?
O2F' C3F H3FC 108.4 . . ?
O2F' C3F H3FD 108.4 . . ?
O2F' C3F C4F 115.6(3) . . ?
H3FA C3F H3FB 108.2 . . ?
H3FC C3F H3FD 107.4 . . ?
C4F C3F O2F 109.5(3) . . ?
C4F C3F H3FA 109.8 . . ?
C4F C3F H3FB 109.8 . . ?
C4F C3F H3FC 108.4 . . ?
C4F C3F H3FD 108.4 . . ?
C3A C4A C5A 117.69(12) . . ?
C3A C4A C7A 118.10(11) . . ?
C5A C4A C7A 124.21(12) . . ?
C3B C4B C5B 117.39(12) . . ?
C3B C4B C7B 119.52(12) . . ?
C5B C4B C7B 123.04(12) . . ?
O3C C4C C3C 115.31(15) . . ?
O3C C4C H4CA 108.4 . . ?
O3C C4C H4CB 108.4 . . ?
C3C C4C H4CA 108.4 . . ?
C3C C4C H4CB 108.4 . . ?
H4CA C4C H4CB 107.5 . . ?
O3D C4D C3D 109.13(13) . . ?
O3D C4D H4DA 109.9 . . ?
O3D C4D H4DB 109.9 . . ?
C3D C4D H4DA 109.9 . . ?
C3D C4D H4DB 109.9 . . ?
H4DA C4D H4DB 108.3 . . ?
O3E C4E C3E 110.56(13) . . ?
O3E C4E H4EA 109.5 . . ?
O3E C4E H4EB 109.5 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 108.1 . . ?
O3F C4F C3F 109.7(2) . . ?
O3F C4F H4FA 109.7 . . ?
O3F C4F H4FB 109.7 . . ?
C3F C4F H4FA 109.7 . . ?
C3F C4F H4FB 109.7 . . ?
H4FA C4F H4FB 108.2 . . ?
C4A C5A H5AA 118.6 . . ?
C4A C5A C6A 122.74(12) . . ?
C6A C5A H5AA 118.6 . . ?
C4B C5B H5BA 118.6 . . ?
C6B C5B C4B 122.86(13) . . ?
C6B C5B H5BA 118.6 . . ?
O3C C5C H5CA 109.9 . . ?
O3C C5C H5CB 109.9 . . ?
O3C C5C C6C 109.13(15) . . ?
H5CA C5C H5CB 108.3 . . ?
C6C C5C H5CA 109.9 . . ?
C6C C5C H5CB 109.9 . . ?
O3D C5D H5DA 110.0 . . ?
O3D C5D H5DB 110.0 . . ?
O3D C5D C6D 108.26(13) . . ?
H5DA C5D H5DB 108.4 . . ?
C6D C5D H5DA 110.0 . . ?
C6D C5D H5DB 110.0 . . ?
O3E C5E H5EA 109.8 . . ?
O3E C5E H5EB 109.8 . . ?
O3E C5E C6E 109.49(13) . . ?
H5EA C5E H5EB 108.2 . . ?
C6E C5E H5EA 109.8 . . ?
C6E C5E H5EB 109.8 . . ?
O3F C5F H5FA 108.8 . . ?
O3F C5F H5FB 108.8 . . ?
O3F C5F H5FC 109.5 . . ?
O3F C5F H5FD 109.5 . . ?
O3F C5F C6F 113.8(2) . . ?
H5FA C5F H5FB 107.7 . . ?
H5FC C5F H5FD 108.1 . . ?
C6F C5F H5FA 108.8 . . ?
C6F C5F H5FB 108.8 . . ?
C6F' C5F O3F 110.7(4) . . ?
C6F' C5F H5FC 109.5 . . ?
C6F' C5F H5FD 109.5 . . ?
C1A C6A C5A 118.09(12) . . ?
C1A C6A C28A 119.43(12) . . ?
C5A C6A C28A 122.48(12) . . ?
C1B C6B C5B 117.98(12) . . ?
C1B C6B C28B 118.93(12) . . ?
C5B C6B C28B 123.03(12) . . ?
O4C C6C C5C 111.38(17) . . ?
O4C C6C H6CA 109.4 . . ?
O4C C6C H6CB 109.4 . . ?
C5C C6C H6CA 109.4 . . ?
C5C C6C H6CB 109.4 . . ?
H6CA C6C H6CB 108.0 . . ?
O4D C6D C5D 112.86(13) . . ?
O4D C6D H6DA 109.0 . . ?
O4D C6D H6DB 109.0 . . ?
C5D C6D H6DA 109.0 . . ?
C5D C6D H6DB 109.0 . . ?
H6DA C6D H6DB 107.8 . . ?
O4E C6E C5E 111.46(14) . . ?
O4E C6E H6EA 109.3 . . ?
O4E C6E H6EB 109.3 . . ?
C5E C6E H6EA 109.3 . . ?
C5E C6E H6EB 109.3 . . ?
H6EA C6E H6EB 108.0 . . ?
O4F C6F C5F 115.2(4) . . ?
O4F C6F H6FA 108.5 . . ?
O4F C6F H6FB 108.5 . . ?
C5F C6F H6FA 108.5 . . ?
C5F C6F H6FB 108.5 . . ?
H6FA C6F H6FB 107.5 . . ?
O4F' C6F' H6FC 111.0 . . ?
O4F' C6F' H6FD 111.0 . . ?
C5F C6F' O4F' 103.6(7) . . ?
C5F C6F' H6FC 111.0 . . ?
C5F C6F' H6FD 111.0 . . ?
H6FC C6F' H6FD 109.0 . . ?
C4A C7A H7AA 106.9 . . ?
C4A C7A C8A 111.23(10) . . ?
C4A C7A C29A 114.17(10) . . ?
C8A C7A H7AA 106.9 . . ?
C8A C7A C29A 110.24(11) . . ?
C29A C7A H7AA 106.9 . . ?
C4B C7B H7BA 107.0 . . ?
C4B C7B C29B 113.85(11) . . ?
C8B C7B C4B 110.32(11) . . ?
C8B C7B H7BA 107.0 . . ?
C8B C7B C29B 111.41(11) . . ?
C29B C7B H7BA 107.0 . . ?
C9A C8A C7A 122.93(11) . . ?
C13A C8A C7A 119.37(11) . . ?
C13A C8A C9A 117.64(11) . . ?
C9B C8B C7B 120.93(12) . . ?
C13B C8B C7B 120.96(12) . . ?
C13B C8B C9B 118.10(12) . . ?
O4A C9A C8A 125.33(11) . . ?
O4A C9A C10A 114.05(11) . . ?
C10A C9A C8A 120.61(12) . . ?
O4B C9B C8B 118.09(12) . . ?
O4B C9B C10B 121.02(12) . . ?
C8B C9B C10B 120.87(12) . . ?
O5A C10A C9A 122.50(11) . . ?
O5A C10A C11A 117.62(11) . . ?
C11A C10A C9A 119.88(11) . . ?
O5B C10B C9B 117.39(12) . . ?
O5B C10B C11B 123.39(12) . . ?
C11B C10B C9B 119.21(12) . . ?
O6A C11A C10A 121.06(11) . . ?
O6A C11A C12A 118.04(11) . . ?
C10A C11A C12A 120.90(12) . . ?
O6B C11B C10B 115.67(11) . . ?
O6B C11B C12B 122.93(11) . . ?
C10B C11B C12B 121.38(12) . . ?
C11A C12A C14A 121.16(11) . . ?
C13A C12A C11A 117.81(12) . . ?
C13A C12A C14A 120.98(11) . . ?
C11B C12B C14B 121.59(11) . . ?
C13B C12B C11B 117.65(12) . . ?
C13B C12B C14B 120.76(11) . . ?
C8A C13A H13A 118.4 . . ?
C12A C13A C8A 123.11(11) . . ?
C12A C13A H13A 118.4 . . ?
C8B C13B C12B 122.63(12) . . ?
C8B C13B H13B 118.7 . . ?
C12B C13B H13B 118.7 . . ?
C12A C14A H14A 107.0 . . ?
C12A C14A C32A 110.32(11) . . ?
C15A C14A C12A 111.48(11) . . ?
C15A C14A H14A 107.0 . . ?
C15A C14A C32A 113.62(10) . . ?
C32A C14A H14A 107.0 . . ?
C12B C14B H14B 107.4 . . ?
C12B C14B C32B 112.20(11) . . ?
C15B C14B C12B 109.19(10) . . ?
C15B C14B H14B 107.4 . . ?
C15B C14B C32B 113.08(10) . . ?
C32B C14B H14B 107.4 . . ?
C16A C15A C14A 119.54(11) . . ?
C20A C15A C14A 122.17(12) . . ?
C20A C15A C16A 118.27(12) . . ?
C16B C15B C14B 119.58(11) . . ?
C16B C15B C20B 117.52(11) . . ?
C20B C15B C14B 122.84(12) . . ?
O7A C16A C15A 124.23(13) . . ?
O7A C16A C17A 115.65(12) . . ?
C17A C16A C15A 120.12(12) . . ?
O7B C16B C15B 118.59(11) . . ?
O7B C16B C17B 120.56(12) . . ?
C15B C16B C17B 120.86(12) . . ?
O8A C17A C16A 118.84(13) . . ?
O8A C17A C18A 121.06(13) . . ?
C16A C17A C18A 120.10(13) . . ?
O8B C17B C16B 120.31(11) . . ?
O8B C17B C18B 119.56(11) . . ?
C16B C17B C18B 120.06(12) . . ?
O9A C18A C17A 114.57(13) . . ?
O9A C18A C19A 124.24(13) . . ?
C19A C18A C17A 121.19(12) . . ?
O9B C18B C17B 120.54(11) . . ?
O9B C18B C19B 118.66(11) . . ?
C17B C18B C19B 120.75(11) . . ?
C18A C19A C20A 117.58(12) . . ?
C18A C19A C21A 119.37(12) . . ?
C20A C19A C21A 123.03(12) . . ?
C18B C19B C20B 117.38(11) . . ?
C18B C19B C21B 120.07(11) . . ?
C20B C19B C21B 122.54(11) . . ?
C15A C20A C19A 122.73(12) . . ?
C15A C20A H20A 118.6 . . ?
C19A C20A H20A 118.6 . . ?
C15B C20B C19B 123.32(12) . . ?
C15B C20B H20B 118.3 . . ?
C19B C20B H20B 118.3 . . ?
C19A C21A H21A 107.0 . . ?
C19A C21A C22A 110.34(11) . . ?
C19A C21A C35A 114.67(11) . . ?
C22A C21A H21A 107.0 . . ?
C22A C21A C35A 110.39(11) . . ?
C35A C21A H21A 107.0 . . ?
C19B C21B H21B 106.7 . . ?
C19B C21B C22B 111.83(10) . . ?
C19B C21B C35B 112.52(10) . . ?
C22B C21B H21B 106.7 . . ?
C22B C21B C35B 111.82(11) . . ?
C35B C21B H21B 106.7 . . ?
C23A C22A C21A 121.44(12) . . ?
C27A C22A C21A 120.32(12) . . ?
C27A C22A C23A 118.24(13) . . ?
C23B C22B C21B 121.34(11) . . ?
C27B C22B C21B 120.88(11) . . ?
C27B C22B C23B 117.78(12) . . ?
O10A C23A C22A 118.61(13) . . ?
O10A C23A C24A 120.55(13) . . ?
C24A C23A C22A 120.80(13) . . ?
O10B C23B C22B 122.79(12) . . ?
O10B C23B C24B 116.25(11) . . ?
C24B C23B C22B 120.96(12) . . ?
O11A C24A C23A 118.22(13) . . ?
O11A C24A C25A 122.33(13) . . ?
C25A C24A C23A 119.46(13) . . ?
O11B C24B C23B 123.06(12) . . ?
O11B C24B C25B 117.25(12) . . ?
C23B C24B C25B 119.67(12) . . ?
O12A C25A C24A 118.40(13) . . ?
O12A C25A C26A 120.31(12) . . ?
C24A C25A C26A 121.05(13) . . ?
O12B C25B C24B 117.02(12) . . ?
O12B C25B C26B 122.17(12) . . ?
C24B C25B C26B 120.81(12) . . ?
C25A C26A C28A 120.92(12) . . ?
C27A C26A C25A 118.13(12) . . ?
C27A C26A C28A 120.94(12) . . ?
C25B C26B C28B 121.47(12) . . ?
C27B C26B C25B 117.94(12) . . ?
C27B C26B C28B 120.59(12) . . ?
C22A C27A H27A 118.8 . . ?
C26A C27A C22A 122.30(13) . . ?
C26A C27A H27A 118.8 . . ?
C22B C27B C26B 122.78(12) . . ?
C22B C27B H27B 118.6 . . ?
C26B C27B H27B 118.6 . . ?
C6A C28A H28A 106.8 . . ?
C6A C28A C38A 114.16(11) . . ?
C26A C28A C6A 110.06(11) . . ?
C26A C28A H28A 106.8 . . ?
C26A C28A C38A 111.78(11) . . ?
C38A C28A H28A 106.8 . . ?
C6B C28B C26B 110.02(11) . . ?
C6B C28B H28B 106.9 . . ?
C6B C28B C38B 114.03(11) . . ?
C26B C28B H28B 106.9 . . ?
C26B C28B C38B 111.66(11) . . ?
C38B C28B H28B 106.9 . . ?
C7A C29A H29A 108.7 . . ?
C7A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A C7A 114.40(12) . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C7B C29B H29C 109.0 . . ?
C7B C29B H29D 109.0 . . ?
C7B C29B C30B 112.78(13) . . ?
H29C C29B H29D 107.8 . . ?
C30B C29B H29C 109.0 . . ?
C30B C29B H29D 109.0 . . ?
C29A C30A H30A 109.2 . . ?
C29A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C31A C30A C29A 112.19(13) . . ?
C31A C30A H30A 109.2 . . ?
C31A C30A H30B 109.2 . . ?
C29B C30B H30C 108.7 . . ?
C29B C30B H30D 108.7 . . ?
C29B C30B H30E 106.9 . . ?
C29B C30B H30F 106.9 . . ?
H30C C30B H30D 107.6 . . ?
H30E C30B H30F 106.7 . . ?
C31' C30B C29B 121.8(3) . . ?
C31' C30B H30E 106.9 . . ?
C31' C30B H30F 106.9 . . ?
C31B C30B C29B 114.06(17) . . ?
C31B C30B H30C 108.7 . . ?
C31B C30B H30D 108.7 . . ?
C30B C31' H31D 109.5 . . ?
C30B C31' H31E 109.5 . . ?
C30B C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31G 109.5 . . ?
C30B C31B H31H 109.5 . . ?
C30B C31B H31I 109.5 . . ?
H31G C31B H31H 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
C14A C32A H32A 109.1 . . ?
C14A C32A H32B 109.1 . . ?
H32A C32A H32B 107.8 . . ?
C33A C32A C14A 112.52(11) . . ?
C33A C32A H32A 109.1 . . ?
C33A C32A H32B 109.1 . . ?
C14B C32B H32C 108.7 . . ?
C14B C32B H32D 108.7 . . ?
H32C C32B H32D 107.6 . . ?
C33B C32B C14B 114.02(11) . . ?
C33B C32B H32C 108.7 . . ?
C33B C32B H32D 108.7 . . ?
C32A C33A H33A 109.2 . . ?
C32A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C34A C33A C32A 111.91(12) . . ?
C34A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C32B C33B H33C 109.2 . . ?
C32B C33B H33D 109.2 . . ?
H33C C33B H33D 107.9 . . ?
C34B C33B C32B 111.87(13) . . ?
C34B C33B H33C 109.2 . . ?
C34B C33B H33D 109.2 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C21A C35A H35A 109.6 . . ?
C21A C35A H35B 109.6 . . ?
C21A C35A H35C 104.7 . . ?
C21A C35A H35D 104.7 . . ?
C21A C35A C36A 110.07(13) . . ?
C21A C35A C3 130.2(7) . . ?
H35A C35A H35B 108.2 . . ?
H35C C35A H35D 105.7 . . ?
C36A C35A H35A 109.6 . . ?
C36A C35A H35B 109.6 . . ?
C3 C35A H35C 104.7 . . ?
C3 C35A H35D 104.7 . . ?
C21B C35B H35E 108.8 . . ?
C21B C35B H35F 108.8 . . ?
H35E C35B H35F 107.7 . . ?
C36B C35B C21B 113.90(11) . . ?
C36B C35B H35E 108.8 . . ?
C36B C35B H35F 108.8 . . ?
C35A C36A H36A 109.3 . . ?
C35A C36A H36B 109.3 . . ?
H36A C36A H36B 108.0 . . ?
C37A C36A C35A 111.61(15) . . ?
C37A C36A H36A 109.3 . . ?
C37A C36A H36B 109.3 . . ?
C35B C36B H36C 109.3 . . ?
C35B C36B H36D 109.3 . . ?
H36C C36B H36D 107.9 . . ?
C37B C36B C35B 111.83(13) . . ?
C37B C36B H36C 109.3 . . ?
C37B C36B H36D 109.3 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C28A C38A H38A 109.1 . . ?
C28A C38A H38B 109.1 . . ?
C28A C38A C39A 112.30(12) . . ?
H38A C38A H38B 107.9 . . ?
C39A C38A H38A 109.1 . . ?
C39A C38A H38B 109.1 . . ?
C28B C38B H38C 109.2 . . ?
C28B C38B H38D 109.2 . . ?
H38C C38B H38D 107.9 . . ?
C39B C38B C28B 112.12(12) . . ?
C39B C38B H38C 109.2 . . ?
C39B C38B H38D 109.2 . . ?
C38A C39A H39A 109.0 . . ?
C38A C39A H39B 109.0 . . ?
H39A C39A H39B 107.8 . . ?
C40A C39A C38A 112.80(15) . . ?
C40A C39A H39A 109.0 . . ?
C40A C39A H39B 109.0 . . ?
C38B C39B H39C 109.1 . . ?
C38B C39B H39D 109.1 . . ?
H39C C39B H39D 107.9 . . ?
C40B C39B C38B 112.38(15) . . ?
C40B C39B H39C 109.1 . . ?
C40B C39B H39D 109.1 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C3 C1 H1D 109.5 . . ?
C35A C3 H3B 109.8 . . ?
C35A C3 H3C 109.8 . . ?
C1 C3 C35A 109.4(12) . . ?
C1 C3 H3B 109.8 . . ?
C1 C3 H3C 109.8 . . ?
H3B C3 H3C 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5B H5B 0.79(2) . ?
O5B C10B 1.3578(16) . ?
O10B H10B 0.78(2) . ?
O10B C23B 1.3803(16) . ?
O2A H2A 0.84(2) . ?
O2A C2A 1.3734(17) . ?
O12A H12A 0.78(2) . ?
O12A C25A 1.3853(17) . ?
O11B H11B 0.81(2) . ?
O11B C24B 1.3677(16) . ?
O1B H1BA 0.80(2) . ?
O1B C1B 1.3759(17) . ?
O9A H9A 0.84(3) . ?
O9A C18A 1.3741(17) . ?
O3B H3BA 0.78(2) . ?
O3B C3B 1.3739(16) . ?
O2B H2B 0.82(3) . ?
O2B C2B 1.3576(18) . ?
O12B H12B 0.80(2) . ?
O12B C25B 1.3781(17) . ?
O1A H1A 0.82(3) . ?
O1A C1A 1.3687(17) . ?
O7A H7A 0.76(3) . ?
O7A C16A 1.3716(17) . ?
O8A H8A 0.82(3) . ?
O8A C17A 1.3624(18) . ?
O10A H10A 0.78(3) . ?
O10A C23A 1.3718(17) . ?
O11A H11A 0.77(3) . ?
O11A C24A 1.3609(18) . ?
O9B H9B 0.75(2) . ?
O9B C18B 1.3742(15) . ?
O1C H1CA 0.84(3) . ?
O1C C1C 1.413(2) . ?
O1D H1DA 0.67(3) . ?
O1D C1D 1.430(2) . ?
O1E H1E 0.76(2) . ?
O1E C1E 1.4356(17) . ?
O1F C1F 1.504(3) . ?
O1F' C1F 1.359(5) . ?
O6B H6B 0.78(2) . ?
O6B C11B 1.3813(16) . ?
O2C C2C 1.430(2) . ?
O2C C3C 1.427(2) . ?
O2D C2D 1.4276(18) . ?
O2D C3D 1.4202(18) . ?
O2E C2E 1.4329(17) . ?
O2E C3E 1.4279(18) . ?
O2F C2F 1.431(4) . ?
O2F C3F 1.565(5) . ?
O2F' C2F' 1.391(8) . ?
O2F' C3F 1.432(5) . ?
O8B H8B 0.81(2) . ?
O8B C17B 1.3782(16) . ?
O3C C4C 1.434(2) . ?
O3C C5C 1.425(2) . ?
O3D C4D 1.4261(19) . ?
O3D C5D 1.4285(19) . ?
O3E C4E 1.4259(19) . ?
O3E C5E 1.434(2) . ?
O3F C4F 1.422(3) . ?
O3F C5F 1.423(3) . ?
O4A H4A 0.75(2) . ?
O4A C9A 1.3763(15) . ?
O4C H4C 1.032(14) . ?
O4C C6C 1.423(2) . ?
O4D H4D 0.86(2) . ?
O4D C6D 1.4203(19) . ?
O4E H4E 0.80(3) . ?
O4E C6E 1.4237(19) . ?
O4F C6F 1.400(5) . ?
O4F' C6F' 1.479(12) . ?
O7B H7B 0.80(2) . ?
O7B C16B 1.3707(15) . ?
O5A H5A 0.82(2) . ?
O5A C10A 1.3685(15) . ?
O3A H3A 0.79(2) . ?
O3A C3A 1.3651(15) . ?
O6A H6A 0.80(2) . ?
O6A C11A 1.3701(15) . ?
O4B H4B 0.78(2) . ?
O4B C9B 1.3716(16) . ?
C1A C2A 1.3913(18) . ?
C1A C6A 1.3955(19) . ?
C1B C2B 1.3883(19) . ?
C1B C6B 1.389(2) . ?
C1C H1CB 0.9700 . ?
C1C H1CC 0.9700 . ?
C1C C2C 1.493(3) . ?
C1D H1DB 0.9700 . ?
C1D H1DC 0.9700 . ?
C1D C2D 1.500(2) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C2E 1.501(2) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1F H1FC 0.9700 . ?
C1F H1FD 0.9700 . ?
C1F C2F 1.411(4) . ?
C1F C2F' 1.615(7) . ?
C2A C3A 1.3883(18) . ?
C2B C3B 1.3944(19) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
C2F H2FA 0.9700 . ?
C2F H2FB 0.9700 . ?
C2F' H2FC 0.9700 . ?
C2F' H2FD 0.9700 . ?
C3A C4A 1.3932(18) . ?
C3B C4B 1.392(2) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C4C 1.495(2) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C3D C4D 1.492(3) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C3E C4E 1.503(2) . ?
C3F H3FA 0.9700 . ?
C3F H3FB 0.9700 . ?
C3F H3FC 0.9700 . ?
C3F H3FD 0.9700 . ?
C3F C4F 1.494(3) . ?
C4A C5A 1.3937(17) . ?
C4A C7A 1.5191(17) . ?
C4B C5B 1.3968(18) . ?
C4B C7B 1.5246(18) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
C4F H4FA 0.9700 . ?
C4F H4FB 0.9700 . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.3971(18) . ?
C5B H5BA 0.9300 . ?
C5B C6B 1.3937(18) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C5C C6C 1.496(3) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C5D C6D 1.498(2) . ?
C5E H5EA 0.9700 . ?
C5E H5EB 0.9700 . ?
C5E C6E 1.496(2) . ?
C5F H5FA 0.9700 . ?
C5F H5FB 0.9700 . ?
C5F H5FC 0.9700 . ?
C5F H5FD 0.9700 . ?
C5F C6F 1.495(5) . ?
C5F C6F' 1.409(10) . ?
C6A C28A 1.5229(18) . ?
C6B C28B 1.5201(18) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6E H6EA 0.9700 . ?
C6E H6EB 0.9700 . ?
C6F H6FA 0.9700 . ?
C6F H6FB 0.9700 . ?
C6F' H6FC 0.9700 . ?
C6F' H6FD 0.9700 . ?
C7A H7AA 0.9800 . ?
C7A C8A 1.5225(17) . ?
C7A C29A 1.5381(18) . ?
C7B H7BA 0.9800 . ?
C7B C8B 1.5242(19) . ?
C7B C29B 1.530(2) . ?
C8A C9A 1.3986(17) . ?
C8A C13A 1.3912(18) . ?
C8B C9B 1.3937(18) . ?
C8B C13B 1.3905(18) . ?
C9A C10A 1.3956(18) . ?
C9B C10B 1.3945(18) . ?
C10A C11A 1.3900(18) . ?
C10B C11B 1.3909(18) . ?
C11A C12A 1.3921(17) . ?
C11B C12B 1.3943(18) . ?
C12A C13A 1.3894(17) . ?
C12A C14A 1.5254(18) . ?
C12B C13B 1.3907(18) . ?
C12B C14B 1.5238(18) . ?
C13A H13A 0.9300 . ?
C13B H13B 0.9300 . ?
C14A H14A 0.9800 . ?
C14A C15A 1.5195(18) . ?
C14A C32A 1.5341(18) . ?
C14B H14B 0.9800 . ?
C14B C15B 1.5230(17) . ?
C14B C32B 1.5306(19) . ?
C15A C16A 1.3987(19) . ?
C15A C20A 1.3941(17) . ?
C15B C16B 1.3922(18) . ?
C15B C20B 1.3934(18) . ?
C16A C17A 1.393(2) . ?
C16B C17B 1.3926(17) . ?
C17A C18A 1.393(2) . ?
C17B C18B 1.3943(17) . ?
C18A C19A 1.3901(19) . ?
C18B C19B 1.3946(18) . ?
C19A C20A 1.3952(18) . ?
C19A C21A 1.5192(18) . ?
C19B C20B 1.3974(17) . ?
C19B C21B 1.5225(18) . ?
C20A H20A 0.9300 . ?
C20B H20B 0.9300 . ?
C21A H21A 0.9800 . ?
C21A C22A 1.5224(19) . ?
C21A C35A 1.527(2) . ?
C21B H21B 0.9800 . ?
C21B C22B 1.5227(18) . ?
C21B C35B 1.5355(19) . ?
C22A C23A 1.3936(19) . ?
C22A C27A 1.3896(19) . ?
C22B C23B 1.3964(18) . ?
C22B C27B 1.3904(18) . ?
C23A C24A 1.391(2) . ?
C23B C24B 1.3913(18) . ?
C24A C25A 1.390(2) . ?
C24B C25B 1.3933(19) . ?
C25A C26A 1.3919(19) . ?
C25B C26B 1.3941(19) . ?
C26A C27A 1.3891(19) . ?
C26A C28A 1.5174(19) . ?
C26B C27B 1.3927(19) . ?
C26B C28B 1.5265(19) . ?
C27A H27A 0.9300 . ?
C27B H27B 0.9300 . ?
C28A H28A 0.9800 . ?
C28A C38A 1.527(2) . ?
C28B H28B 0.9800 . ?
C28B C38B 1.531(2) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29A C30A 1.5250(19) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C29B C30B 1.530(2) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A C31A 1.519(2) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
C30B C31' 1.446(6) . ?
C30B C31B 1.449(3) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31G 0.9600 . ?
C31B H31H 0.9600 . ?
C31B H31I 0.9600 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33A 1.5249(19) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C32B C33B 1.5225(19) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.520(2) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C34B 1.518(2) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.527(2) . ?
C35A C3 1.571(13) . ?
C35B H35E 0.9700 . ?
C35B H35F 0.9700 . ?
C35B C36B 1.524(2) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A C37A 1.522(3) . ?
C36B H36C 0.9700 . ?
C36B H36D 0.9700 . ?
C36B C37B 1.517(2) . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A C39A 1.529(2) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C38B C39B 1.525(2) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C39A C40A 1.501(3) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C39B C40B 1.517(3) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 C3 1.482(16) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5B C10B C11B O6B 1.55(18) . . . . ?
O5B C10B C11B C12B 179.91(12) . . . . ?
O10B C23B C24B O11B 0.9(2) . . . . ?
O10B C23B C24B C25B -177.59(12) . . . . ?
O2A C2A C3A O3A -1.4(2) . . . . ?
O2A C2A C3A C4A 177.76(12) . . . . ?
O12A C25A C26A C27A -174.23(12) . . . . ?
O12A C25A C26A C28A 5.5(2) . . . . ?
O11B C24B C25B O12B -0.7(2) . . . . ?
O11B C24B C25B C26B 179.61(13) . . . . ?
O1B C1B C2B O2B 0.5(2) . . . . ?
O1B C1B C2B C3B -178.32(13) . . . . ?
O1B C1B C6B C5B 179.84(12) . . . . ?
O1B C1B C6B C28B 2.45(19) . . . . ?
O9A C18A C19A C20A -179.48(13) . . . . ?
O9A C18A C19A C21A -0.9(2) . . . . ?
O3B C3B C4B C5B -174.66(13) . . . . ?
O3B C3B C4B C7B 2.9(2) . . . . ?
O2B C2B C3B O3B -3.2(2) . . . . ?
O2B C2B C3B C4B 179.96(13) . . . . ?
O12B C25B C26B C27B -178.04(13) . . . . ?
O12B C25B C26B C28B 2.0(2) . . . . ?
O1A C1A C2A O2A -0.2(2) . . . . ?
O1A C1A C2A C3A 178.68(13) . . . . ?
O1A C1A C6A C5A -178.01(14) . . . . ?
O1A C1A C6A C28A 1.6(2) . . . . ?
O7A C16A C17A O8A 0.0(2) . . . . ?
O7A C16A C17A C18A -179.09(14) . . . . ?
O8A C17A C18A O9A 0.3(2) . . . . ?
O8A C17A C18A C19A 179.71(14) . . . . ?
O10A C23A C24A O11A 2.5(2) . . . . ?
O10A C23A C24A C25A -177.34(14) . . . . ?
O11A C24A C25A O12A -4.9(2) . . . . ?
O11A C24A C25A C26A -179.20(14) . . . . ?
O9B C18B C19B C20B -179.30(11) . . . . ?
O9B C18B C19B C21B 2.24(18) . . . . ?
O1C C1C C2C O2C 68.2(2) . . . . ?
O1D C1D C2D O2D -58.29(16) . . . . ?
O1E C1E C2E O2E -55.12(15) . . . . ?
O1F C1F C2F O2F 176.3(2) . . . . ?
O1F' C1F C2F' O2F' -55.7(6) . . . . ?
O6B C11B C12B C13B -179.22(11) . . . . ?
O6B C11B C12B C14B 0.90(19) . . . . ?
O2C C3C C4C O3C 68.3(2) . . . . ?
O2D C3D C4D O3D -66.17(17) . . . . ?
O2E C3E C4E O3E -65.33(18) . . . . ?
O2F C3F C4F O3F -84.4(3) . . . . ?
O2F' C3F C4F O3F -31.1(5) . . . . ?
O8B C17B C18B O9B -2.62(18) . . . . ?
O8B C17B C18B C19B 174.61(11) . . . . ?
O3C C5C C6C O4C 60.8(2) . . . . ?
O3D C5D C6D O4D 71.23(16) . . . . ?
O3E C5E C6E O4E 63.46(17) . . . . ?
O3F C5F C6F O4F -62.4(4) . . . . ?
O3F C5F C6F' O4F' 63.7(7) . . . . ?
O4A C9A C10A O5A 1.08(18) . . . . ?
O4A C9A C10A C11A -179.22(12) . . . . ?
O7B C16B C17B O8B 2.07(18) . . . . ?
O7B C16B C17B C18B 179.12(11) . . . . ?
O5A C10A C11A O6A -1.83(19) . . . . ?
O5A C10A C11A C12A 178.61(12) . . . . ?
O3A C3A C4A C5A 179.91(12) . . . . ?
O3A C3A C4A C7A -0.03(18) . . . . ?
O6A C11A C12A C13A -177.00(12) . . . . ?
O6A C11A C12A C14A 5.68(19) . . . . ?
O4B C9B C10B O5B -0.60(19) . . . . ?
O4B C9B C10B C11B 178.37(12) . . . . ?
C1A C2A C3A O3A 179.68(13) . . . . ?
C1A C2A C3A C4A -1.1(2) . . . . ?
C1A C6A C28A C26A 79.23(16) . . . . ?
C1A C6A C28A C38A -154.14(13) . . . . ?
C1B C2B C3B O3B 175.63(13) . . . . ?
C1B C2B C3B C4B -1.2(2) . . . . ?
C1B C6B C28B C26B 77.34(15) . . . . ?
C1B C6B C28B C38B -156.32(13) . . . . ?
C2A C1A C6A C5A -0.7(2) . . . . ?
C2A C1A C6A C28A 178.88(13) . . . . ?
C2A C3A C4A C5A 0.72(19) . . . . ?
C2A C3A C4A C7A -179.21(12) . . . . ?
C2B C1B C6B C5B 2.6(2) . . . . ?
C2B C1B C6B C28B -174.78(13) . . . . ?
C2B C3B C4B C5B 1.9(2) . . . . ?
C2B C3B C4B C7B 179.37(12) . . . . ?
C2C O2C C3C C4C 79.6(2) . . . . ?
C2D O2D C3D C4D -159.47(13) . . . . ?
C2E O2E C3E C4E 88.03(15) . . . . ?
C2F O2F C3F C4F 86.4(3) . . . . ?
C2F' O2F' C3F C4F -74.3(5) . . . . ?
C3A C4A C5A C6A -0.33(19) . . . . ?
C3A C4A C7A C8A -81.18(14) . . . . ?
C3A C4A C7A C29A 153.29(12) . . . . ?
C3B C4B C5B C6B -0.2(2) . . . . ?
C3B C4B C7B C8B -75.76(15) . . . . ?
C3B C4B C7B C29B 158.13(12) . . . . ?
C3C O2C C2C C1C 175.98(14) . . . . ?
C3D O2D C2D C1D 178.96(13) . . . . ?
C3E O2E C2E C1E 167.80(13) . . . . ?
C3F O2F C2F C1F 168.2(2) . . . . ?
C3F O2F' C2F' C1F -165.5(4) . . . . ?
C4A C5A C6A C1A 0.3(2) . . . . ?
C4A C5A C6A C28A -179.27(12) . . . . ?
C4A C7A C8A C9A 114.24(13) . . . . ?
C4A C7A C8A C13A -68.42(15) . . . . ?
C4A C7A C29A C30A -62.17(15) . . . . ?
C4B C5B C6B C1B -2.0(2) . . . . ?
C4B C5B C6B C28B 175.31(12) . . . . ?
C4B C7B C8B C9B 102.87(14) . . . . ?
C4B C7B C8B C13B -78.22(16) . . . . ?
C4B C7B C29B C30B -173.93(12) . . . . ?
C4C O3C C5C C6C 170.00(15) . . . . ?
C4D O3D C5D C6D -172.43(12) . . . . ?
C4E O3E C5E C6E -173.59(13) . . . . ?
C4F O3F C5F C6F -80.9(3) . . . . ?
C4F O3F C5F C6F' -118.1(5) . . . . ?
C5A C4A C7A C8A 98.88(14) . . . . ?
C5A C4A C7A C29A -26.64(18) . . . . ?
C5A C6A C28A C26A -101.17(15) . . . . ?
C5A C6A C28A C38A 25.46(18) . . . . ?
C5B C4B C7B C8B 101.60(15) . . . . ?
C5B C4B C7B C29B -24.51(18) . . . . ?
C5B C6B C28B C26B -99.91(15) . . . . ?
C5B C6B C28B C38B 26.44(18) . . . . ?
C5C O3C C4C C3C 71.2(2) . . . . ?
C5D O3D C4D C3D 168.54(12) . . . . ?
C5E O3E C4E C3E 139.52(14) . . . . ?
C5F O3F C4F C3F 175.7(3) . . . . ?
C6A C1A C2A O2A -177.69(13) . . . . ?
C6A C1A C2A C3A 1.1(2) . . . . ?
C6A C28A C38A C39A 170.78(13) . . . . ?
C6B C1B C2B O2B 177.79(13) . . . . ?
C6B C1B C2B C3B -1.1(2) . . . . ?
C6B C28B C38B C39B 167.21(12) . . . . ?
C7A C4A C5A C6A 179.61(12) . . . . ?
C7A C8A C9A O4A -3.6(2) . . . . ?
C7A C8A C9A C10A 177.62(12) . . . . ?
C7A C8A C13A C12A -176.13(12) . . . . ?
C7A C29A C30A C31A -166.43(12) . . . . ?
C7B C4B C5B C6B -177.66(12) . . . . ?
C7B C8B C9B O4B -0.54(19) . . . . ?
C7B C8B C9B C10B -178.70(12) . . . . ?
C7B C8B C13B C12B -177.58(12) . . . . ?
C7B C29B C30B C31' 59.9(3) . . . . ?
C7B C29B C30B C31B -168.50(18) . . . . ?
C8A C7A C29A C30A 171.79(11) . . . . ?
C8A C9A C10A O5A 179.95(12) . . . . ?
C8A C9A C10A C11A -0.35(19) . . . . ?
C8B C7B C29B C30B 60.53(15) . . . . ?
C8B C9B C10B O5B 177.51(12) . . . . ?
C8B C9B C10B C11B -3.5(2) . . . . ?
C9A C8A C13A C12A 1.3(2) . . . . ?
C9A C10A C11A O6A 178.46(12) . . . . ?
C9A C10A C11A C12A -1.1(2) . . . . ?
C9B C8B C13B C12B 1.4(2) . . . . ?
C9B C10B C11B O6B -177.36(11) . . . . ?
C9B C10B C11B C12B 1.00(19) . . . . ?
C10A C11A C12A C13A 2.57(19) . . . . ?
C10A C11A C12A C14A -174.75(12) . . . . ?
C10B C11B C12B C13B 2.54(19) . . . . ?
C10B C11B C12B C14B -177.34(12) . . . . ?
C11A C12A C13A C8A -2.7(2) . . . . ?
C11A C12A C14A C15A -108.89(14) . . . . ?
C11A C12A C14A C32A 123.89(13) . . . . ?
C11B C12B C13B C8B -3.77(19) . . . . ?
C11B C12B C14B C15B -99.90(14) . . . . ?
C11B C12B C14B C32B 133.92(13) . . . . ?
C12A C14A C15A C16A 75.82(15) . . . . ?
C12A C14A C15A C20A -102.88(14) . . . . ?
C12A C14A C32A C33A -64.40(14) . . . . ?
C12B C14B C15B C16B 82.74(14) . . . . ?
C12B C14B C15B C20B -94.41(14) . . . . ?
C12B C14B C32B C33B -61.33(16) . . . . ?
C13A C8A C9A O4A 178.98(12) . . . . ?
C13A C8A C9A C10A 0.24(19) . . . . ?
C13A C12A C14A C15A 73.87(15) . . . . ?
C13A C12A C14A C32A -53.35(16) . . . . ?
C13B C8B C9B O4B -179.48(12) . . . . ?
C13B C8B C9B C10B 2.4(2) . . . . ?
C13B C12B C14B C15B 80.23(15) . . . . ?
C13B C12B C14B C32B -45.95(16) . . . . ?
C14A C12A C13A C8A 174.58(12) . . . . ?
C14A C15A C16A O7A 1.3(2) . . . . ?
C14A C15A C16A C17A -178.01(13) . . . . ?
C14A C15A C20A C19A 177.92(12) . . . . ?
C14A C32A C33A C34A 175.32(12) . . . . ?
C14B C12B C13B C8B 176.11(12) . . . . ?
C14B C15B C16B O7B 5.65(18) . . . . ?
C14B C15B C16B C17B -174.43(11) . . . . ?
C14B C15B C20B C19B 175.36(12) . . . . ?
C14B C32B C33B C34B 176.93(14) . . . . ?
C15A C14A C32A C33A 169.57(11) . . . . ?
C15A C16A C17A O8A 179.31(14) . . . . ?
C15A C16A C17A C18A 0.2(2) . . . . ?
C15B C14B C32B C33B 174.63(12) . . . . ?
C15B C16B C17B O8B -177.86(12) . . . . ?
C15B C16B C17B C18B -0.81(19) . . . . ?
C16A C15A C20A C19A -0.8(2) . . . . ?
C16A C17A C18A O9A 179.36(14) . . . . ?
C16A C17A C18A C19A -1.2(2) . . . . ?
C16B C15B C20B C19B -1.85(19) . . . . ?
C16B C17B C18B O9B -179.69(11) . . . . ?
C16B C17B C18B C19B -2.46(19) . . . . ?
C17A C18A C19A C20A 1.2(2) . . . . ?
C17A C18A C19A C21A 179.74(13) . . . . ?
C17B C18B C19B C20B 3.42(18) . . . . ?
C17B C18B C19B C21B -175.04(12) . . . . ?
C18A C19A C20A C15A -0.2(2) . . . . ?
C18A C19A C21A C22A -78.79(15) . . . . ?
C18A C19A C21A C35A 155.82(13) . . . . ?
C18B C19B C20B C15B -1.26(19) . . . . ?
C18B C19B C21B C22B -81.91(14) . . . . ?
C18B C19B C21B C35B 151.25(12) . . . . ?
C19A C21A C22A C23A 105.34(15) . . . . ?
C19A C21A C22A C27A -74.10(16) . . . . ?
C19A C21A C35A C36A -169.37(13) . . . . ?
C19A C21A C35A C3 175.6(8) . . . . ?
C19B C21B C22B C23B 103.47(14) . . . . ?
C19B C21B C22B C27B -76.80(15) . . . . ?
C19B C21B C35B C36B -172.07(12) . . . . ?
C20A C15A C16A O7A -179.99(14) . . . . ?
C20A C15A C16A C17A 0.7(2) . . . . ?
C20A C19A C21A C22A 99.68(15) . . . . ?
C20A C19A C21A C35A -25.71(18) . . . . ?
C20B C15B C16B O7B -177.05(11) . . . . ?
C20B C15B C16B C17B 2.88(18) . . . . ?
C20B C19B C21B C22B 99.71(14) . . . . ?
C20B C19B C21B C35B -27.13(17) . . . . ?
C21A C19A C20A C15A -178.66(12) . . . . ?
C21A C22A C23A O10A -3.4(2) . . . . ?
C21A C22A C23A C24A 178.97(14) . . . . ?
C21A C22A C27A C26A -178.37(13) . . . . ?
C21A C35A C36A C37A -169.91(15) . . . . ?
C21A C35A C3 C1 57.0(15) . . . . ?
C21B C19B C20B C15B 177.16(12) . . . . ?
C21B C22B C23B O10B -2.71(19) . . . . ?
C21B C22B C23B C24B 177.67(12) . . . . ?
C21B C22B C27B C26B -177.79(12) . . . . ?
C21B C35B C36B C37B 179.41(14) . . . . ?
C22A C21A C35A C36A 65.26(15) . . . . ?
C22A C21A C35A C3 50.3(8) . . . . ?
C22A C23A C24A O11A -179.95(14) . . . . ?
C22A C23A C24A C25A 0.2(2) . . . . ?
C22B C21B C35B C36B 61.08(15) . . . . ?
C22B C23B C24B O11B -179.50(13) . . . . ?
C22B C23B C24B C25B 2.1(2) . . . . ?
C23A C22A C27A C26A 2.2(2) . . . . ?
C23A C24A C25A O12A 174.88(13) . . . . ?
C23A C24A C25A C26A 0.6(2) . . . . ?
C23B C22B C27B C26B 1.94(19) . . . . ?
C23B C24B C25B O12B 177.87(12) . . . . ?
C23B C24B C25B C26B -1.9(2) . . . . ?
C24A C25A C26A C27A -0.1(2) . . . . ?
C24A C25A C26A C28A 179.63(13) . . . . ?
C24B C25B C26B C27B 1.7(2) . . . . ?
C24B C25B C26B C28B -178.25(13) . . . . ?
C25A C26A C27A C22A -1.4(2) . . . . ?
C25A C26A C28A C6A -103.92(14) . . . . ?
C25A C26A C28A C38A 128.13(14) . . . . ?
C25B C26B C27B C22B -1.7(2) . . . . ?
C25B C26B C28B C6B -103.88(15) . . . . ?
C25B C26B C28B C38B 128.46(14) . . . . ?
C26A C28A C38A C39A -63.49(16) . . . . ?
C26B C28B C38B C39B -67.31(16) . . . . ?
C27A C22A C23A O10A 176.05(13) . . . . ?
C27A C22A C23A C24A -1.6(2) . . . . ?
C27A C26A C28A C6A 75.76(16) . . . . ?
C27A C26A C28A C38A -52.20(16) . . . . ?
C27B C22B C23B O10B 177.56(12) . . . . ?
C27B C22B C23B C24B -2.06(19) . . . . ?
C27B C26B C28B C6B 76.20(16) . . . . ?
C27B C26B C28B C38B -51.46(17) . . . . ?
C28A C26A C27A C22A 178.95(12) . . . . ?
C28A C38A C39A C40A 171.58(15) . . . . ?
C28B C26B C27B C22B 178.17(12) . . . . ?
C28B C38B C39B C40B 174.34(14) . . . . ?
C29A C7A C8A C9A -118.07(13) . . . . ?
C29A C7A C8A C13A 59.26(15) . . . . ?
C29B C7B C8B C9B -129.66(13) . . . . ?
C29B C7B C8B C13B 49.25(16) . . . . ?
C32A C14A C15A C16A -158.77(12) . . . . ?
C32A C14A C15A C20A 22.53(18) . . . . ?
C32B C14B C15B C16B -151.59(12) . . . . ?
C32B C14B C15B C20B 31.26(17) . . . . ?
C35A C21A C22A C23A -126.88(14) . . . . ?
C35A C21A C22A C27A 53.68(16) . . . . ?
C35B C21B C22B C23B -129.31(13) . . . . ?
C35B C21B C22B C27B 50.42(16) . . . . ?
