# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2225204'
loop_
_audit_author_name
_audit_author_address
'Zeyi Li' 'Jilin University'
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 H108 B2 O6, C7 H16'
_chemical_formula_sum            'C121 H124 B2 O6'
_chemical_formula_weight         1695.81
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2180(4)
_cell_length_b                   13.5824(6)
_cell_length_c                   18.8248(9)
_cell_angle_alpha                82.478(2)
_cell_angle_beta                 87.674(2)
_cell_angle_gamma                87.686(2)
_cell_volume                     2333.24(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42878
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5835
_reflns_number_total             8170
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+2.5911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C1A = C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1A-C1C = C1C-C1E
 2.55 with sigma of 0.04
 C1B-C1D = C1D-C1F
 2.54 with sigma of 0.04
 C6-C1B
 2.53 with sigma of 0.04
 C6-C1A \\sim C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C6-C1B \\sim C1B-C1D \\sim C1A-C1C \\sim C1C-C1E \\sim C1D-C1F
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1F) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C6, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5)
 C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5)
 H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5)
6.a Riding coordinates:
 C1F(H1FA,H1FB,H1FC)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
  C1D(H1DA,H1DB), C1E(H1EA,H1EB)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C18(H18), C19(H19), C23(H23), C26(H26), C27(H27), C29(H29),
 C34(H34), C37(H37), C45(H45), C47(H47), C52(H52)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C58(H58A,H58B,H58C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.8390(2) 0.40865(15) 0.32349(10) 0.0231(5) Uani 1 1 d . . . . .
O2 O 0.4605(2) 0.27756(15) 0.48891(10) 0.0243(5) Uani 1 1 d . . . . .
O3 O 0.74510(18) 0.11817(14) -0.02606(9) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.9313(4) 0.7418(3) 0.53631(18) 0.0439(9) Uani 1 1 d . . . . .
H1A H 0.956617 0.684305 0.571272 0.066 Uiso 1 1 calc R U . . .
H1B H 0.825648 0.747287 0.531931 0.066 Uiso 1 1 calc R U . . .
H1C H 0.965436 0.802316 0.552404 0.066 Uiso 1 1 calc R U . . .
C2 C 1.0013(4) 0.7289(2) 0.46570(17) 0.0329(8) Uani 1 1 d . . . . .
H2A H 1.107827 0.724066 0.471193 0.039 Uiso 1 1 calc R U . . .
H2B H 0.979613 0.789473 0.432019 0.039 Uiso 1 1 calc R U . . .
C3 C 0.9574(3) 0.6395(2) 0.43176(16) 0.0250(7) Uani 1 1 d . . . . .
C4 C 0.8577(3) 0.5731(2) 0.46412(15) 0.0239(6) Uani 1 1 d . . . . .
H4 H 0.818201 0.582720 0.510212 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8109(3) 0.4914(2) 0.43230(15) 0.0217(6) Uani 1 1 d . . . . .
B6 B 0.6932(4) 0.4172(3) 0.46257(18) 0.0229(7) Uani 1 1 d . . . . .
C7 C 0.6527(3) 0.3479(2) 0.40987(14) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.7271(3) 0.3477(2) 0.34341(14) 0.0196(6) Uani 1 1 d . . . . .
C9 C 0.6883(3) 0.2858(2) 0.29412(14) 0.0181(6) Uani 1 1 d . . . . .
C10 C 0.7501(3) 0.2694(2) 0.22394(14) 0.0181(6) Uani 1 1 d . . . . .
C11 C 0.6595(3) 0.2066(2) 0.19582(14) 0.0179(6) Uani 1 1 d . . . . .
C12 C 0.6698(3) 0.1696(2) 0.12815(14) 0.0162(6) Uani 1 1 d . . . . .
H12 H 0.746740 0.188010 0.094508 0.019 Uiso 1 1 calc R U . . .
C13 C 0.5658(3) 0.1069(2) 0.11302(13) 0.0158(6) Uani 1 1 d . . . . .
C14 C 0.5448(3) 0.0573(2) 0.05042(14) 0.0158(6) Uani 1 1 d . . . . .
C15 C 0.4181(3) -0.0005(2) 0.06476(13) 0.0155(6) Uani 1 1 d . . . . .
C16 C 0.6253(3) 0.0593(2) -0.01397(14) 0.0159(6) Uani 1 1 d . . . . .
C17 C 0.8738(3) 0.4820(2) 0.36415(15) 0.0223(6) Uani 1 1 d . . . . .
C18 C 0.9764(3) 0.5459(2) 0.33095(16) 0.0259(7) Uani 1 1 d . . . . .
H18 H 1.018355 0.535873 0.285417 0.031 Uiso 1 1 calc R U . . .
C19 C 1.0170(3) 0.6240(2) 0.36441(16) 0.0279(7) Uani 1 1 d . . . . .
H19 H 1.086696 0.668264 0.341395 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6423(4) 0.4165(3) 0.78538(16) 0.0374(8) Uani 1 1 d . . . . .
H20A H 0.733527 0.386438 0.768392 0.056 Uiso 1 1 calc R U . . .
H20B H 0.575642 0.363978 0.803878 0.056 Uiso 1 1 calc R U . . .
H20C H 0.662031 0.455985 0.823674 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5739(4) 0.4830(3) 0.72389(16) 0.0349(8) Uani 1 1 d . . . . .
H21A H 0.637777 0.539216 0.708306 0.042 Uiso 1 1 calc R U . . .
H21B H 0.479689 0.510634 0.740841 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5493(3) 0.4284(2) 0.66035(15) 0.0270(7) Uani 1 1 d . . . . .
C23 C 0.6284(3) 0.4480(2) 0.59652(15) 0.0244(7) Uani 1 1 d . . . . .
H23 H 0.700450 0.496665 0.593527 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6091(3) 0.4004(2) 0.53551(15) 0.0216(6) Uani 1 1 d . . . . .
C25 C 0.5013(3) 0.3293(2) 0.54362(14) 0.0228(6) Uani 1 1 d . . . . .
C26 C 0.4215(3) 0.3054(2) 0.60756(15) 0.0261(7) Uani 1 1 d . . . . .
H26 H 0.351448 0.255439 0.611542 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4457(3) 0.3554(2) 0.66509(15) 0.0264(7) Uani 1 1 d . . . . .
H27 H 0.390872 0.339841 0.708659 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5350(3) 0.2849(2) 0.42388(14) 0.0208(6) Uani 1 1 d . . . . .
C29 C 0.4851(3) 0.2272(2) 0.37462(14) 0.0214(6) Uani 1 1 d . . . . .
H29 H 0.401436 0.188492 0.384944 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5629(3) 0.2285(2) 0.30979(14) 0.0188(6) Uani 1 1 d . . . . .
C31 C 0.5416(3) 0.1773(2) 0.24719(14) 0.0177(6) Uani 1 1 d . . . . .
C32 C 0.8902(3) 0.3053(2) 0.19043(14) 0.0184(6) Uani 1 1 d . . . . .
C33 C 1.0214(3) 0.2643(2) 0.21957(15) 0.0215(6) Uani 1 1 d . . . . .
C34 C 1.1521(3) 0.2932(2) 0.18525(16) 0.0254(7) Uani 1 1 d . . . . .
H34 H 1.240472 0.265878 0.204975 0.031 Uiso 1 1 calc R U . . .
C35 C 1.1580(3) 0.3605(2) 0.12314(16) 0.0240(7) Uani 1 1 d . . . . .
C36 C 1.3030(3) 0.3843(3) 0.08498(18) 0.0363(8) Uani 1 1 d . . . . .
H36A H 1.323719 0.338848 0.049191 0.054 Uiso 1 1 calc R U . . .
H36B H 1.379857 0.376502 0.119983 0.054 Uiso 1 1 calc R U . . .
H36C H 1.299162 0.452917 0.061141 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0280(3) 0.4022(2) 0.09690(15) 0.0248(7) Uani 1 1 d . . . . .
H37 H 1.030463 0.450112 0.055345 0.030 Uiso 1 1 calc R U . . .
C38 C 0.8934(3) 0.3763(2) 0.12943(14) 0.0210(6) Uani 1 1 d . . . . .
C39 C 0.7552(3) 0.4257(2) 0.09981(15) 0.0252(7) Uani 1 1 d . . . . .
H39A H 0.702884 0.378432 0.076171 0.038 Uiso 1 1 calc R U . . .
H39B H 0.778986 0.483446 0.064980 0.038 Uiso 1 1 calc R U . . .
H39C H 0.693960 0.447404 0.139037 0.038 Uiso 1 1 calc R U . . .
C40 C 1.0227(3) 0.1875(2) 0.28497(16) 0.0300(7) Uani 1 1 d . . . . .
H40A H 0.987795 0.124793 0.272750 0.045 Uiso 1 1 calc R U . . .
H40B H 0.959182 0.210620 0.322855 0.045 Uiso 1 1 calc R U . . .
H40C H 1.122000 0.176977 0.301877 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4486(3) 0.0777(2) 0.16433(14) 0.0163(6) Uani 1 1 d . . . . .
C42 C 0.3576(3) 0.0148(2) 0.13546(13) 0.0162(6) Uani 1 1 d . . . . .
C43 C 0.2171(3) -0.0198(2) 0.16949(14) 0.0163(6) Uani 1 1 d . . . . .
C44 C 0.2131(3) -0.0838(2) 0.23466(14) 0.0204(6) Uani 1 1 d . . . . .
C45 C 0.0783(3) -0.1058(2) 0.26858(15) 0.0246(7) Uani 1 1 d . . . . .
H45 H 0.075394 -0.147808 0.313073 0.030 Uiso 1 1 calc R U . . .
C46 C -0.0513(3) -0.0679(2) 0.23913(15) 0.0241(7) Uani 1 1 d . . . . .
C47 C -0.0448(3) -0.0071(2) 0.17372(16) 0.0236(6) Uani 1 1 d . . . . .
H47 H -0.132940 0.018015 0.152636 0.028 Uiso 1 1 calc R U . . .
C48 C 0.0857(3) 0.0182(2) 0.13821(14) 0.0183(6) Uani 1 1 d . . . . .
C49 C 0.0852(3) 0.0879(2) 0.06924(15) 0.0235(6) Uani 1 1 d . . . . .
H49A H 0.126350 0.053231 0.030162 0.035 Uiso 1 1 calc R U . . .
H49B H 0.143668 0.145220 0.073913 0.035 Uiso 1 1 calc R U . . .
H49C H -0.014810 0.110674 0.058680 0.035 Uiso 1 1 calc R U . . .
C50 C -0.1963(4) -0.0906(3) 0.27784(19) 0.0406(9) Uani 1 1 d . . . . .
H50A H -0.275117 -0.071701 0.244826 0.061 Uiso 1 1 calc R U . . .
H50B H -0.208097 -0.052977 0.318805 0.061 Uiso 1 1 calc R U . . .
H50C H -0.199112 -0.161910 0.294851 0.061 Uiso 1 1 calc R U . . .
C51 C 0.3503(3) -0.1302(2) 0.26841(15) 0.0271(7) Uani 1 1 d . . . . .
H51A H 0.417955 -0.149986 0.230875 0.041 Uiso 1 1 calc R U . . .
H51B H 0.325917 -0.188827 0.302242 0.041 Uiso 1 1 calc R U . . .
H51C H 0.395884 -0.081814 0.293938 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4387(3) 0.1149(2) 0.23231(14) 0.0164(6) Uani 1 1 d . . . . .
H52 H 0.362047 0.096419 0.266082 0.020 Uiso 1 1 calc R U . . .
C53 C 0.7084(3) 0.2161(2) -0.06110(15) 0.0206(6) Uani 1 1 d . . . . .
H53A H 0.623573 0.244708 -0.035963 0.025 Uiso 1 1 calc R U . . .
H53B H 0.682743 0.212552 -0.111230 0.025 Uiso 1 1 calc R U . . .
C54 C 0.8373(3) 0.2810(2) -0.06002(15) 0.0204(6) Uani 1 1 d . . . . .
H54A H 0.865006 0.280424 -0.009707 0.025 Uiso 1 1 calc R U . . .
H54B H 0.807851 0.350201 -0.078659 0.025 Uiso 1 1 calc R U . . .
C55 C 0.9698(3) 0.2494(2) -0.10383(15) 0.0216(6) Uani 1 1 d . . . . .
H55A H 1.003422 0.181710 -0.083801 0.026 Uiso 1 1 calc R U . . .
H55B H 0.942069 0.247261 -0.153857 0.026 Uiso 1 1 calc R U . . .
C56 C 1.0930(3) 0.3203(2) -0.10355(17) 0.0290(7) Uani 1 1 d . . . . .
H56A H 1.117908 0.323482 -0.053250 0.035 Uiso 1 1 calc R U . . .
H56B H 1.058563 0.387636 -0.124080 0.035 Uiso 1 1 calc R U . . .
C57 C 1.2310(3) 0.2917(3) -0.14557(19) 0.0366(8) Uani 1 1 d . . . . .
H57A H 1.204965 0.283276 -0.194867 0.044 Uiso 1 1 calc R U . . .
H57B H 1.299044 0.346834 -0.149084 0.044 Uiso 1 1 calc R U . . .
C58 C 1.3078(3) 0.1968(3) -0.11195(19) 0.0401(9) Uani 1 1 d . . . . .
H58A H 1.242902 0.141146 -0.110362 0.060 Uiso 1 1 calc R U . . .
H58B H 1.334336 0.204502 -0.063133 0.060 Uiso 1 1 calc R U . . .
H58C H 1.395828 0.183682 -0.140694 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7734(15) 0.0396(13) 0.4753(8) 0.127(4) Uani 0.5 1 d D U P A -1
H6A H 0.787812 0.103753 0.445855 0.191 Uiso 0.5 1 calc R U P A -1
H6B H 0.859228 -0.004154 0.470093 0.191 Uiso 0.5 1 calc R U P A -1
H6C H 0.758795 0.049945 0.525712 0.191 Uiso 0.5 1 calc R U P A -1
C1A C 0.6479(14) -0.0052(11) 0.4523(8) 0.121(3) Uani 0.5 1 d D U P A -1
H1AA H 0.624289 0.027211 0.403751 0.145 Uiso 0.5 1 calc R U P A -1
H1AB H 0.671826 -0.076210 0.448907 0.145 Uiso 0.5 1 calc R U P A -1
C1B C 0.5260(13) 0.0015(19) 0.4977(11) 0.106(3) Uani 0.5 1 d D U P A -1
H1BA H 0.497735 0.071331 0.503045 0.127 Uiso 0.5 1 calc R U P A -1
H1BB H 0.540152 -0.036768 0.545537 0.127 Uiso 0.5 1 calc R U P A -1
C1C C 0.4218(12) -0.0439(12) 0.4567(8) 0.140(3) Uani 0.5 1 d D U P A -1
H1CA H 0.426639 -0.014079 0.405840 0.168 Uiso 0.5 1 calc R U P A -1
H1CB H 0.443202 -0.116203 0.459129 0.168 Uiso 0.5 1 calc R U P A -1
C1D C 0.2862(14) -0.0263(14) 0.4869(8) 0.147(4) Uani 0.5 1 d D U P A -1
H1DA H 0.257899 -0.082458 0.523090 0.176 Uiso 0.5 1 calc R U P A -1
H1DB H 0.283243 0.035403 0.509856 0.176 Uiso 0.5 1 calc R U P A -1
C1E C 0.1976(15) -0.0168(12) 0.4295(8) 0.134(4) Uani 0.5 1 d D U P A -1
H1EA H 0.222559 -0.068731 0.398263 0.160 Uiso 0.5 1 calc R U P A -1
H1EB H 0.206795 0.049270 0.400714 0.160 Uiso 0.5 1 calc R U P A -1
C1F C 0.0511(17) -0.0284(19) 0.4604(12) 0.231(7) Uani 0.5 1 d D U P A -1
H1FA H 0.000447 -0.072824 0.433529 0.347 Uiso 0.5 1 d R U P A -1
H1FB H -0.002973 0.035506 0.458409 0.347 Uiso 0.5 1 d R U P A -1
H1FC H 0.057857 -0.058404 0.510469 0.347 Uiso 0.5 1 d R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.359(3) . ?
O1 C17 1.388(3) . ?
O2 C25 1.393(3) . ?
O2 C28 1.373(3) . ?
O3 C16 1.383(3) . ?
O3 C53 1.439(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.482(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.519(4) . ?
C3 C4 1.381(4) . ?
C3 C19 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(4) . ?
C5 B6 1.550(5) . ?
C5 C17 1.405(4) . ?
B6 C7 1.521(4) . ?
B6 C24 1.544(4) . ?
C7 C8 1.402(4) . ?
C7 C28 1.404(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.458(4) . ?
C9 C30 1.419(4) . ?
C10 C11 1.384(4) . ?
C10 C32 1.486(4) . ?
C11 C12 1.427(4) . ?
C11 C31 1.457(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(4) . ?
C13 C14 1.455(4) . ?
C13 C41 1.452(4) . ?
C14 C15 1.430(4) . ?
C14 C16 1.393(4) . ?
C15 C16 1.403(4) 2_655 ?
C15 C42 1.459(4) . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.514(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(4) . ?
C22 C23 1.381(4) . ?
C22 C27 1.396(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 C31 1.468(4) . ?
C31 C52 1.359(4) . ?
C32 C33 1.412(4) . ?
C32 C38 1.400(4) . ?
C33 C34 1.390(4) . ?
C33 C40 1.506(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 C36 1.518(4) . ?
C35 C37 1.385(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.399(4) . ?
C38 C39 1.508(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.394(4) . ?
C41 C52 1.435(4) . ?
C42 C43 1.488(4) . ?
C43 C44 1.407(4) . ?
C43 C48 1.418(4) . ?
C44 C45 1.398(4) . ?
C44 C51 1.516(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C46 C47 1.391(4) . ?
C46 C50 1.519(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(4) . ?
C48 C49 1.504(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.510(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.525(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.534(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C1A 1.437(11) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.391(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.459(12) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.377(11) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.372(11) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.455(11) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9798 . ?
C1F H1FC 0.9803 . ?

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
C8 O1 C17 121.4(2) . . ?
C28 O2 C25 121.5(2) . . ?
C16 O3 C53 112.23(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C1 C2 C3 116.5(3) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 C19 117.9(3) . . ?
C19 C3 C2 119.5(3) . . ?
C3 C4 H4 118.2 . . ?
C3 C4 C5 123.6(3) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 B6 127.0(3) . . ?
C17 C5 C4 114.9(3) . . ?
C17 C5 B6 117.9(3) . . ?
C7 B6 C5 113.5(3) . . ?
C7 B6 C24 113.9(3) . . ?
C24 B6 C5 132.6(3) . . ?
C8 C7 B6 121.3(3) . . ?
C8 C7 C28 116.9(2) . . ?
C28 C7 B6 121.7(2) . . ?
O1 C8 C7 121.6(2) . . ?
O1 C8 C9 116.8(2) . . ?
C9 C8 C7 121.6(3) . . ?
C8 C9 C10 132.1(3) . . ?
C8 C9 C30 118.5(2) . . ?
C30 C9 C10 109.4(2) . . ?
C9 C10 C32 127.2(2) . . ?
C11 C10 C9 107.2(2) . . ?
C11 C10 C32 125.4(2) . . ?
C10 C11 C12 129.4(2) . . ?
C10 C11 C31 110.2(2) . . ?
C12 C11 C31 120.4(2) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 132.0(2) . . ?
C12 C13 C41 121.3(2) . . ?
C41 C13 C14 106.7(2) . . ?
C15 C14 C13 107.5(2) . . ?
C16 C14 C13 130.7(2) . . ?
C16 C14 C15 121.8(2) . . ?
C14 C15 C42 108.3(2) . . ?
C16 C15 C14 119.8(2) 2_655 . ?
C16 C15 C42 131.9(2) 2_655 . ?
O3 C16 C14 119.7(2) . . ?
O3 C16 C15 121.9(2) . 2_655 ?
C14 C16 C15 118.4(2) . 2_655 ?
O1 C17 C5 123.6(3) . . ?
C18 C17 O1 113.5(2) . . ?
C18 C17 C5 122.9(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C3 C19 H19 119.4 . . ?
C18 C19 C3 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 C22 112.6(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 C27 117.8(3) . . ?
C27 C22 C21 120.5(3) . . ?
C22 C23 H23 118.0 . . ?
C22 C23 C24 124.1(3) . . ?
C24 C23 H23 118.0 . . ?
C23 C24 B6 127.4(3) . . ?
C25 C24 B6 117.6(3) . . ?
C25 C24 C23 115.0(3) . . ?
O2 C25 C24 124.0(2) . . ?
O2 C25 C26 113.2(3) . . ?
C26 C25 C24 122.8(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
O2 C28 C7 120.5(2) . . ?
O2 C28 C29 115.6(2) . . ?
C29 C28 C7 123.8(2) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 C28 117.2(3) . . ?
C30 C29 H29 121.4 . . ?
C9 C30 C31 106.9(2) . . ?
C29 C30 C9 121.7(2) . . ?
C29 C30 C31 131.4(3) . . ?
C11 C31 C30 106.3(2) . . ?
C52 C31 C11 121.4(2) . . ?
C52 C31 C30 132.3(2) . . ?
C33 C32 C10 119.0(2) . . ?
C38 C32 C10 120.9(2) . . ?
C38 C32 C33 120.0(2) . . ?
C32 C33 C40 121.6(3) . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 C40 119.5(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 120.1(3) . . ?
C37 C35 C34 117.9(3) . . ?
C37 C35 C36 122.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37 118.8 . . ?
C35 C37 C38 122.3(3) . . ?
C38 C37 H37 118.8 . . ?
C32 C38 C39 121.1(2) . . ?
C37 C38 C32 118.6(3) . . ?
C37 C38 C39 120.3(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C13 109.7(2) . . ?
C42 C41 C52 130.0(2) . . ?
C52 C41 C13 120.3(2) . . ?
C15 C42 C43 127.7(2) . . ?
C41 C42 C15 107.7(2) . . ?
C41 C42 C43 124.3(2) . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 C48 119.9(2) . . ?
C48 C43 C42 119.1(2) . . ?
C43 C44 C51 121.8(2) . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 C51 119.3(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 121.9(3) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C47 118.2(3) . . ?
C45 C46 C50 121.0(3) . . ?
C47 C46 C50 120.8(3) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.3(3) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 C49 121.6(2) . . ?
C47 C48 C43 118.8(3) . . ?
C47 C48 C49 119.6(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C52 C41 118.4(2) . . ?
C31 C52 H52 120.8 . . ?
C41 C52 H52 120.8 . . ?
O3 C53 H53A 109.9 . . ?
O3 C53 H53B 109.9 . . ?
O3 C53 C54 108.9(2) . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C53 C54 C55 114.2(2) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 111.7(2) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
C55 C56 C57 114.4(3) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 C56 113.6(3) . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1A C6 H6A 109.5 . . ?
C1A C6 H6B 109.5 . . ?
C1A C6 H6C 109.5 . . ?
C6 C1A H1AA 108.8 . . ?
C6 C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C1B C1A C6 113.7(11) . . ?
C1B C1A H1AA 108.8 . . ?
C1B C1A H1AB 108.8 . . ?
C1A C1B H1BA 112.0 . . ?
C1A C1B H1BB 112.0 . . ?
C1A C1B C1C 98.9(11) . . ?
H1BA C1B H1BB 109.7 . . ?
C1C C1B H1BA 112.0 . . ?
C1C C1B H1BB 112.0 . . ?
C1B C1C H1CA 110.3 . . ?
C1B C1C H1CB 110.3 . . ?
H1CA C1C H1CB 108.6 . . ?
C1D C1C C1B 106.9(11) . . ?
C1D C1C H1CA 110.3 . . ?
C1D C1C H1CB 110.3 . . ?
C1C C1D H1DA 111.1 . . ?
C1C C1D H1DB 111.1 . . ?
H1DA C1D H1DB 109.1 . . ?
C1E C1D C1C 103.3(12) . . ?
C1E C1D H1DA 111.1 . . ?
C1E C1D H1DB 111.1 . . ?
C1D C1E H1EA 110.7 . . ?
C1D C1E H1EB 110.7 . . ?
C1D C1E C1F 105.2(11) . . ?
H1EA C1E H1EB 108.8 . . ?
C1F C1E H1EA 110.7 . . ?
C1F C1E H1EB 110.7 . . ?
C1E C1F H1FA 108.3 . . ?
C1E C1F H1FB 111.7 . . ?
C1E C1F H1FC 108.4 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.4 . . ?
H1FB C1F H1FC 109.5 . . ?

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
O1 C8 C9 C10 3.3(5) . . . . ?
O1 C8 C9 C30 -173.7(2) . . . . ?
O1 C17 C18 C19 177.8(3) . . . . ?
O2 C25 C26 C27 -176.5(3) . . . . ?
O2 C28 C29 C30 -176.5(2) . . . . ?
O3 C53 C54 C55 65.4(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C19 178.6(3) . . . . ?
C2 C3 C4 C5 177.5(3) . . . . ?
C2 C3 C19 C18 -177.8(3) . . . . ?
C3 C4 C5 B6 -176.1(3) . . . . ?
C3 C4 C5 C17 -0.1(4) . . . . ?
C4 C3 C19 C18 0.8(4) . . . . ?
C4 C5 B6 C7 171.1(3) . . . . ?
C4 C5 B6 C24 -8.6(5) . . . . ?
C4 C5 C17 O1 -178.1(3) . . . . ?
C4 C5 C17 C18 1.5(4) . . . . ?
C5 B6 C7 C8 5.5(4) . . . . ?
C5 B6 C7 C28 -171.3(3) . . . . ?
C5 B6 C24 C23 -4.6(5) . . . . ?
C5 B6 C24 C25 176.1(3) . . . . ?
C5 C17 C18 C19 -1.8(5) . . . . ?
B6 C5 C17 O1 -1.7(4) . . . . ?
B6 C5 C17 C18 177.9(3) . . . . ?
B6 C7 C8 O1 0.5(4) . . . . ?
B6 C7 C8 C9 -178.6(3) . . . . ?
B6 C7 C28 O2 -5.9(4) . . . . ?
B6 C7 C28 C29 173.7(3) . . . . ?
B6 C24 C25 O2 -3.8(4) . . . . ?
B6 C24 C25 C26 177.9(3) . . . . ?
C7 B6 C24 C23 175.7(3) . . . . ?
C7 B6 C24 C25 -3.7(4) . . . . ?
C7 C8 C9 C10 -177.6(3) . . . . ?
C7 C8 C9 C30 5.4(4) . . . . ?
C7 C28 C29 C30 3.9(4) . . . . ?
C8 O1 C17 C5 8.4(4) . . . . ?
C8 O1 C17 C18 -171.2(3) . . . . ?
C8 C7 C28 O2 177.1(2) . . . . ?
C8 C7 C28 C29 -3.3(4) . . . . ?
C8 C9 C10 C11 -174.4(3) . . . . ?
C8 C9 C10 C32 10.4(5) . . . . ?
C8 C9 C30 C29 -4.7(4) . . . . ?
C8 C9 C30 C31 175.6(2) . . . . ?
C9 C10 C11 C12 178.5(3) . . . . ?
C9 C10 C11 C31 -2.4(3) . . . . ?
C9 C10 C32 C33 69.1(4) . . . . ?
C9 C10 C32 C38 -113.0(3) . . . . ?
C9 C30 C31 C11 0.5(3) . . . . ?
C9 C30 C31 C52 -178.8(3) . . . . ?
C10 C9 C30 C29 177.6(3) . . . . ?
C10 C9 C30 C31 -2.0(3) . . . . ?
C10 C11 C12 C13 179.4(3) . . . . ?
C10 C11 C31 C30 1.2(3) . . . . ?
C10 C11 C31 C52 -179.4(3) . . . . ?
C10 C32 C33 C34 175.7(2) . . . . ?
C10 C32 C33 C40 -1.9(4) . . . . ?
C10 C32 C38 C37 -175.4(2) . . . . ?
C10 C32 C38 C39 5.8(4) . . . . ?
C11 C10 C32 C33 -105.3(3) . . . . ?
C11 C10 C32 C38 72.6(4) . . . . ?
C11 C12 C13 C14 179.9(3) . . . . ?
C11 C12 C13 C41 -0.6(4) . . . . ?
C11 C31 C52 C41 0.2(4) . . . . ?
C12 C11 C31 C30 -179.6(2) . . . . ?
C12 C11 C31 C52 -0.3(4) . . . . ?
C12 C13 C14 C15 179.2(3) . . . . ?
C12 C13 C14 C16 -0.4(5) . . . . ?
C12 C13 C41 C42 179.4(2) . . . . ?
C12 C13 C41 C52 0.5(4) . . . . ?
C13 C14 C15 C16 -177.9(2) . . . 2_655 ?
C13 C14 C15 C42 1.5(3) . . . . ?
C13 C14 C16 O3 -1.9(4) . . . . ?
C13 C14 C16 C15 177.8(3) . . . 2_655 ?
C13 C41 C42 C15 1.9(3) . . . . ?
C13 C41 C42 C43 -172.4(2) . . . . ?
C13 C41 C52 C31 -0.3(4) . . . . ?
C14 C13 C41 C42 -1.0(3) . . . . ?
C14 C13 C41 C52 -179.8(2) . . . . ?
C14 C15 C42 C41 -2.1(3) . . . . ?
C14 C15 C42 C43 171.9(3) . . . . ?
C15 C14 C16 O3 178.5(2) . . . . ?
C15 C14 C16 C15 -1.8(4) . . . 2_655 ?
C15 C42 C43 C44 120.1(3) . . . . ?
C15 C42 C43 C48 -64.6(4) . . . . ?
C16 O3 C53 C54 169.6(2) . . . . ?
C16 C14 C15 C16 1.8(4) . . . 2_655 ?
C16 C14 C15 C42 -178.8(2) . . . . ?
C16 C15 C42 C41 177.2(3) 2_655 . . . ?
C16 C15 C42 C43 -8.8(5) 2_655 . . . ?
C17 O1 C8 C7 -7.7(4) . . . . ?
C17 O1 C8 C9 171.4(2) . . . . ?
C17 C5 B6 C7 -4.8(4) . . . . ?
C17 C5 B6 C24 175.5(3) . . . . ?
C17 C18 C19 C3 0.6(5) . . . . ?
C19 C3 C4 C5 -1.0(4) . . . . ?
C20 C21 C22 C23 -110.8(3) . . . . ?
C20 C21 C22 C27 68.5(4) . . . . ?
C21 C22 C23 C24 -179.3(3) . . . . ?
C21 C22 C27 C26 179.7(3) . . . . ?
C22 C23 C24 B6 -179.5(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C22 C27 C26 -0.9(4) . . . . ?
C23 C24 C25 O2 176.8(2) . . . . ?
C23 C24 C25 C26 -1.5(4) . . . . ?
C24 B6 C7 C8 -174.7(3) . . . . ?
C24 B6 C7 C28 8.4(4) . . . . ?
C24 C25 C26 C27 1.9(4) . . . . ?
C25 O2 C28 C7 -2.1(4) . . . . ?
C25 O2 C28 C29 178.3(2) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
C28 O2 C25 C24 7.2(4) . . . . ?
C28 O2 C25 C26 -174.4(2) . . . . ?
C28 C7 C8 O1 177.5(3) . . . . ?
C28 C7 C8 C9 -1.6(4) . . . . ?
C28 C29 C30 C9 0.2(4) . . . . ?
C28 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C11 -179.1(3) . . . . ?
C29 C30 C31 C52 1.7(5) . . . . ?
C30 C9 C10 C11 2.8(3) . . . . ?
C30 C9 C10 C32 -172.4(3) . . . . ?
C30 C31 C52 C41 179.4(3) . . . . ?
C31 C11 C12 C13 0.4(4) . . . . ?
C32 C10 C11 C12 -6.2(5) . . . . ?
C32 C10 C11 C31 172.9(3) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C32 C38 C37 2.5(4) . . . . ?
C33 C32 C38 C39 -176.3(3) . . . . ?
C33 C34 C35 C36 -175.9(3) . . . . ?
C33 C34 C35 C37 2.4(4) . . . . ?
C34 C35 C37 C38 -2.1(4) . . . . ?
C35 C37 C38 C32 -0.3(4) . . . . ?
C35 C37 C38 C39 178.5(3) . . . . ?
C36 C35 C37 C38 176.2(3) . . . . ?
C38 C32 C33 C34 -2.2(4) . . . . ?
C38 C32 C33 C40 -179.8(3) . . . . ?
C40 C33 C34 C35 177.3(3) . . . . ?
C41 C13 C14 C15 -0.4(3) . . . . ?
C41 C13 C14 C16 -180.0(3) . . . . ?
C41 C42 C43 C44 -66.8(4) . . . . ?
C41 C42 C43 C48 108.5(3) . . . . ?
C42 C41 C52 C31 -178.9(3) . . . . ?
C42 C43 C44 C45 173.1(2) . . . . ?
C42 C43 C44 C51 -7.7(4) . . . . ?
C42 C43 C48 C47 -174.0(2) . . . . ?
C42 C43 C48 C49 3.7(4) . . . . ?
C43 C44 C45 C46 1.3(4) . . . . ?
C44 C43 C48 C47 1.4(4) . . . . ?
C44 C43 C48 C49 179.1(3) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C44 C45 C46 C50 -178.4(3) . . . . ?
C45 C46 C47 C48 -1.3(4) . . . . ?
C46 C47 C48 C43 0.4(4) . . . . ?
C46 C47 C48 C49 -177.3(3) . . . . ?
C48 C43 C44 C45 -2.2(4) . . . . ?
C48 C43 C44 C51 177.0(2) . . . . ?
C50 C46 C47 C48 177.6(3) . . . . ?
C51 C44 C45 C46 -178.0(3) . . . . ?
C52 C41 C42 C15 -179.4(3) . . . . ?
C52 C41 C42 C43 6.3(5) . . . . ?
C53 O3 C16 C14 -91.2(3) . . . . ?
C53 O3 C16 C15 89.2(3) . . . 2_655 ?
C53 C54 C55 C56 177.3(2) . . . . ?
C54 C55 C56 C57 178.9(3) . . . . ?
C55 C56 C57 C58 -67.5(4) . . . . ?
C6 C1A C1B C1C 176.5(15) . . . . ?
C1A C1B C1C C1D -168.6(17) . . . . ?
C1B C1C C1D C1E 147.0(16) . . . . ?
C1C C1D C1E C1F 163.2(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_pl
_database_code_depnum_ccdc_archive 'CCDC 2225206'
loop_
_audit_author_name
_audit_author_address
'Zeyi Li'
;Jilin University
China
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C118 H110 B2 O6), C7 H16'
_chemical_formula_sum            'C243 H236 B4 O12'
_chemical_formula_weight         3389.53
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.316(3)
_cell_length_b                   11.7617(14)
_cell_length_c                   35.062(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.717(4)
_cell_angle_gamma                90
_cell_volume                     9139.7(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.919
_cell_measurement_theta_min      2.639
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2019
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            169586
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8585
_reflns_number_total             16088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         16088
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.1391
_refine_ls_restrained_S_all      1.073
_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)+(0.1167P)²+52.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.3934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H109,H10L,H10M} of C109, {H113,H11F,H11G} of C113, All
  C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H21A,H21B,H21C} of C21, {H25A,H25B,H25C} of C25,
  {H35A,H35B,H35C} of C35, {H11A,H11B,H11C} of C11, {H51A,H51B,H51C} of C51,
  {H41A,H41B,H41C} of C41, {H45A,H45B,H45C} of C45, {H57A,H57B,H57C} of C57,
  {H87A,H87B,H87C} of C87, {H75A,H75B,H75C} of C75, {H79A,H79B,H79C} of C79,
  {H97A,H97B,H97C} of C97, {H10D,H10E,H10F} of C103, {H10A,H10B,H10C} of C101,
  {H10I,H10J,H10K} of C107, {H11H,H11I,H11J} of C115, {H11K,H11L,H11M} of C117,
  {H1EA,H1EB,H1EC} of C1E, {H2A,H2B,H2C} of C2, {H1FA,H1FB,H1FC} of C1F, {H1AA,
  H1AB,H1AC} of C1A
2. Restrained distances
 C2-C15 = C15-C31 = C31-C1B = C1B-C1C = C1C-C1D = C1D-C1E
 1.52 with sigma of 0.02
 C99-C115 = C1F-C99
 1.44 with sigma of 0.02
 C109-C1 = C1A-C109
 1.44 with sigma of 0.02
 C31-C1C = C1C-C1E
 2.54 with sigma of 0.04
 C2-C31
 2.53 with sigma of 0.04
 C15-C1B = C1B-C1D
 2.55 with sigma of 0.04
 C2-C15 \\sim C15-C31 \\sim C31-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E
 with sigma of 0.02
 C2-C31 \\sim C31-C1C \\sim C15-C1B \\sim C1B-C1D \\sim C1C-C1E
 with sigma of 0.02
 O63B-C128 \\sim O63A-C128
 with sigma of 0.02
3. Rigid bond restraints
 C105, C107
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C7, C105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C2 \\sim C15 \\sim C31 \\sim C1B \\sim C1C \\sim C1D \\sim C1E: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C27 \\sim C27A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C115 \\sim C1F: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim C1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O63B \\sim O63A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1E, C2, C15, C31, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O63B, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O63B, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C99, C1F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C115, C99
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C109, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C109
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C128, O63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(H99C)=Sof(H99D)=Sof(H10L)=Sof(H10M)=Sof(H113)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H99A)=
 Sof(H99B)=Sof(H109)=Sof(H11F)=Sof(H11G)=Sof(C115)=Sof(H11H)=Sof(H11I)=
 Sof(H11J)=FVAR(1)
 Sof(O63B)=1-FVAR(2)
 Sof(O63A)=FVAR(2)
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5)
 H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) H1EC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C27(H27A,H27B), C29(H29A,H29B), C53(H53A,H53B),
 C55(H55A,H55B), C77(H77A,H77B), C93(H93A,H93B), C95(H95A,H95B), C99(H99A,H99B),
  C99(H99C,H99D), C105(H10G,H10H), C109(H10L,H10M), C111(H11D,H11E), C113(H11F,
 H11G), C15(H15A,H15B), C31(H31A,H31B), C1B(H1BA,H1BB), C1C(H1CA,H1CB),
 C1D(H1DA,H1DB), C27A(H27C,H27D)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C19(H19), C30(H30), C33(H33), C37(H37), C39(H39), C43(H43),
 C49(H49), C50(H50), C58(H58), C60(H60), C66(H66), C67(H67), C69(H69), C70(H70),
  C73(H73), C76(H76), C82(H82), C83(H83), C89(H89), C91(H91), C96(H96),
 C104(H104), C106(H106), C109(H109), C112(H112), C113(H113), C120(H120),
 C129(H129)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C51(H51A,
 H51B,H51C), C57(H57A,H57B,H57C), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C),
 C87(H87A,H87B,H87C), C97(H97A,H97B,H97C), C101(H10A,H10B,H10C), C103(H10D,H10E,
 H10F), C107(H10I,H10J,H10K), C115(H11H,H11I,H11J), C117(H11K,H11L,H11M),
 C2(H2A,H2B,H2C), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O31 O 1.0445(2) -0.1347(4) 0.28957(14) 0.0534(14) Uani 1 1 d . . . . .
O61 O 0.6687(3) 0.1566(4) 0.53355(15) 0.0546(14) Uani 1 1 d . . . . .
O63B O 0.8482(16) 0.4630(14) 0.4646(8) 0.047(4) Uani 0.35(3) 1 d D U P A 2
O121 O 1.0860(2) 0.2689(4) 0.30158(13) 0.0430(12) Uani 1 1 d . . . . .
O123 O 0.4214(2) 0.3296(4) 0.68873(13) 0.0457(12) Uani 1 1 d . . . . .
O125 O 0.4656(2) 0.7280(5) 0.71041(16) 0.0627(16) Uani 1 1 d . . . . .
C1 C 1.2037(8) 0.3419(19) 0.1467(4) 0.102(6) Uani 0.639(10) 1 d D U P B 1
H1A H 1.171170 0.286642 0.140499 0.153 Uiso 0.639(10) 1 calc R U P B 1
H1B H 1.231146 0.339617 0.126792 0.153 Uiso 0.639(10) 1 calc R U P B 1
H1C H 1.186565 0.418298 0.147815 0.153 Uiso 0.639(10) 1 calc R U P B 1
C3 C 0.3680(4) 0.8826(8) 0.7667(3) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.363856 0.959286 0.774526 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4962(3) 0.2082(6) 0.63546(19) 0.0429(17) Uani 1 1 d . . . . .
C5 C 0.7477(4) -0.0603(8) 0.3973(2) 0.063(2) Uani 1 1 d . . . . .
C6 C 0.7333(3) 0.6538(6) 0.57777(19) 0.0407(17) Uani 1 1 d . . . . .
C7 C 1.0029(7) 0.6971(13) 0.4637(4) 0.127(5) Uani 1 1 d . U . . .
H7A H 0.998963 0.716724 0.490714 0.153 Uiso 1 1 calc R U . . .
H7B H 1.044798 0.671466 0.462275 0.153 Uiso 1 1 calc R U . . .
C8 C 1.0577(3) 0.1714(6) 0.31088(19) 0.0390(16) Uani 1 1 d . . . . .
C9 C 1.1689(4) 0.1947(7) 0.2196(2) 0.063(2) Uani 1 1 d . . . . .
H9 H 1.177805 0.132927 0.203759 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7073(3) 0.5389(6) 0.57226(19) 0.0413(17) Uani 1 1 d . . . . .
C11 C 0.6763(4) 0.7077(8) 0.5146(2) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.694867 0.650654 0.499305 0.100 Uiso 1 1 calc R U . . .
H11B H 0.667714 0.776605 0.499170 0.100 Uiso 1 1 calc R U . . .
H11C H 0.638561 0.677437 0.522239 0.100 Uiso 1 1 calc R U . . .
C12 C 1.0156(3) 0.4678(6) 0.3393(2) 0.0444(17) Uani 1 1 d . . . . .
C13 C 0.5926(5) 0.0276(9) 0.5090(3) 0.092(3) Uani 1 1 d . . . . .
H13A H 0.556699 0.017481 0.489957 0.110 Uiso 1 1 calc R U . . .
H13B H 0.624173 -0.025856 0.502561 0.110 Uiso 1 1 calc R U . . .
C14 C 1.0824(4) 0.6036(7) 0.3749(2) 0.053(2) Uani 1 1 d . . . . .
C16 C 1.0187(3) 0.1801(5) 0.33977(19) 0.0387(16) Uani 1 1 d . . . . .
C17 C 0.4585(4) 0.1748(7) 0.6021(2) 0.058(2) Uani 1 1 d . . . . .
C18 C 0.4765(3) 0.6228(7) 0.6952(2) 0.0495(19) Uani 1 1 d . . . . .
C19 C 1.0830(4) -0.2646(7) 0.2498(3) 0.062(2) Uani 1 1 d . . . . .
H19 H 1.060765 -0.320861 0.261503 0.075 Uiso 1 1 calc R U . . .
C20 C 1.0292(3) 0.3867(5) 0.3679(2) 0.0420(17) Uani 1 1 d . . . . .
C21 C 0.7883(4) 0.5913(7) 0.6411(2) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.759942 0.596550 0.660348 0.091 Uiso 1 1 calc R U . . .
H21B H 0.829451 0.604543 0.653453 0.091 Uiso 1 1 calc R U . . .
H21C H 0.785832 0.515402 0.629496 0.091 Uiso 1 1 calc R U . . .
C22 C 1.1211(3) 0.2707(6) 0.27084(19) 0.0435(17) Uani 1 1 d . . . . .
C23 C 0.7299(5) -0.2490(9) 0.4200(3) 0.083(3) Uani 1 1 d . . . . .
C24 C 1.0667(3) 0.0670(6) 0.29286(18) 0.0373(16) Uani 1 1 d . . . . .
C25 C 0.2625(5) 0.9455(8) 0.8044(3) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.253681 0.971469 0.777820 0.126 Uiso 1 1 calc R U . . .
H25B H 0.294566 0.992486 0.817819 0.126 Uiso 1 1 calc R U . . .
H25C H 0.226020 0.952070 0.817417 0.126 Uiso 1 1 calc R U . . .
C26 C 0.9454(3) 0.1111(6) 0.3760(2) 0.0485(19) Uani 1 1 d . . . . .
C27 C 0.8540(6) 0.5158(12) 0.4479(4) 0.055(3) Uani 0.639(10) 1 d . U P A 1
H27A H 0.812095 0.543101 0.448219 0.065 Uiso 0.639(10) 1 calc R U P B 1
H27B H 0.857423 0.477193 0.423155 0.065 Uiso 0.639(10) 1 calc R U P B 1
C28 C 0.7727(3) 0.6794(6) 0.6105(2) 0.0468(18) Uani 1 1 d . . . . .
C29 C 0.5540(7) -0.1595(11) 0.5895(4) 0.116(4) Uani 1 1 d . . . . .
H29A H 0.548319 -0.242961 0.589501 0.139 Uiso 1 1 calc R U . . .
H29B H 0.516135 -0.124842 0.596217 0.139 Uiso 1 1 calc R U . . .
C30 C 0.6246(3) 0.5476(6) 0.61661(19) 0.0433(17) Uani 1 1 d . . . . .
H30 H 0.632187 0.624121 0.624414 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7187(3) 0.7359(7) 0.5498(2) 0.0491(19) Uani 1 1 d . . . . .
C33 C 0.4812(4) 0.0274(7) 0.6638(2) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.490134 -0.023886 0.684643 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5350(3) 0.5164(7) 0.65567(19) 0.0453(18) Uani 1 1 d . . . . .
C35 C 0.9722(4) 0.4403(7) 0.3042(2) 0.061(2) Uani 1 1 d . . . . .
H35A H 0.992230 0.390897 0.287036 0.091 Uiso 1 1 calc R U . . .
H35B H 0.959513 0.510811 0.290724 0.091 Uiso 1 1 calc R U . . .
H35C H 0.936841 0.401238 0.311989 0.091 Uiso 1 1 calc R U . . .
C36 C 0.4538(3) 0.4264(6) 0.68433(18) 0.0439(17) Uani 1 1 d . . . . .
C37 C 1.0946(4) 0.5217(7) 0.4037(2) 0.058(2) Uani 1 1 d . . . . .
H37 H 1.121278 0.540037 0.425993 0.069 Uiso 1 1 calc R U . . .
C38 C 0.9862(3) 0.0806(6) 0.34745(19) 0.0424(17) Uani 1 1 d . . . . .
C39 C 0.7182(4) -0.1641(10) 0.3936(3) 0.080(3) Uani 1 1 d . . . . .
H39 H 0.689007 -0.176539 0.372094 0.096 Uiso 1 1 calc R U . . .
C40 C 0.7272(3) 0.4509(6) 0.5476(2) 0.0468(18) Uani 1 1 d . . . . .
C41 C 0.8059(5) 0.9934(7) 0.5949(2) 0.072(3) Uani 1 1 d . . . . .
H41A H 0.774525 1.042993 0.603112 0.108 Uiso 1 1 calc R U . . .
H41B H 0.819078 1.022960 0.571144 0.108 Uiso 1 1 calc R U . . .
H41C H 0.840381 0.991253 0.615025 0.108 Uiso 1 1 calc R U . . .
C42 C 1.0019(3) 0.2721(6) 0.3641(2) 0.0417(17) Uani 1 1 d . . . . .
C43 C 0.4123(4) 0.8540(7) 0.7436(3) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.438055 0.910912 0.735294 0.084 Uiso 1 1 calc R U . . .
C44 C 0.5214(3) 0.3251(6) 0.63791(18) 0.0410(16) Uani 1 1 d . . . . .
C45 C 1.0857(4) 0.3281(8) 0.4322(2) 0.069(3) Uani 1 1 d . . . . .
H45A H 1.056820 0.332311 0.451199 0.104 Uiso 1 1 calc R U . . .
H45B H 1.126353 0.344636 0.444781 0.104 Uiso 1 1 calc R U . . .
H45C H 1.084925 0.251562 0.421136 0.104 Uiso 1 1 calc R U . . .
C46 C 1.0367(3) -0.0278(6) 0.30415(19) 0.0422(17) Uani 1 1 d . . . . .
C47 C 1.1924(5) 0.3010(7) 0.2124(2) 0.071(3) Uani 1 1 d . . . . .
C48 C 0.7014(3) 0.2560(6) 0.53056(19) 0.0443(18) Uani 1 1 d . . . . .
C49 C 1.1172(4) -0.2925(8) 0.2208(3) 0.068(3) Uani 1 1 d . . . . .
H49 H 1.118932 -0.369468 0.212841 0.081 Uiso 1 1 calc R U . . .
C50 C 0.9948(3) -0.0247(6) 0.33144(19) 0.0438(18) Uani 1 1 d . . . . .
H50 H 0.973933 -0.090570 0.338306 0.053 Uiso 1 1 calc R U . . .
C51 C 0.4475(5) 0.2516(9) 0.5683(3) 0.079(3) Uani 1 1 d . . . . .
H51A H 0.484198 0.256694 0.555504 0.119 Uiso 1 1 calc R U . . .
H51B H 0.436668 0.327374 0.576834 0.119 Uiso 1 1 calc R U . . .
H51C H 0.414487 0.221225 0.550308 0.119 Uiso 1 1 calc R U . . .
C52 C 0.7808(4) 0.8738(7) 0.5880(2) 0.057(2) Uani 1 1 d . . . . .
C53 C 0.5617(6) -0.1257(9) 0.5518(4) 0.104(4) Uani 1 1 d . . . . .
H53A H 0.524328 -0.142794 0.534634 0.125 Uiso 1 1 calc R U . . .
H53B H 0.594799 -0.170811 0.542801 0.125 Uiso 1 1 calc R U . . .
C54 C 0.3776(3) 0.3261(6) 0.71425(19) 0.0438(17) Uani 1 1 d . . . . .
C55 C 0.5763(6) 0.0007(9) 0.5486(4) 0.095(3) Uani 1 1 d . . . . .
H55A H 0.540894 0.046594 0.553726 0.114 Uiso 1 1 calc R U . . .
H55B H 0.610416 0.020836 0.568114 0.114 Uiso 1 1 calc R U . . .
C56 C 0.4415(3) 0.5273(6) 0.7019(2) 0.0436(17) Uani 1 1 d . . . . .
C57 C 0.6974(6) -0.3630(10) 0.4125(4) 0.126(5) Uani 1 1 d . . . . .
H57A H 0.661577 -0.352223 0.393831 0.188 Uiso 1 1 calc R U . . .
H57B H 0.685113 -0.392236 0.436593 0.188 Uiso 1 1 calc R U . . .
H57C H 0.724630 -0.417575 0.402291 0.188 Uiso 1 1 calc R U . . .
C58 C 1.1431(3) 0.3783(7) 0.2647(2) 0.0491(19) Uani 1 1 d . . . . .
H58 H 1.133502 0.441176 0.279860 0.059 Uiso 1 1 calc R U . . .
C60 C 1.0417(4) 0.5778(6) 0.3436(2) 0.051(2) Uani 1 1 d . . . . .
H60 H 1.030897 0.634166 0.324605 0.062 Uiso 1 1 calc R U . . .
C62 C 1.0821(3) -0.1506(6) 0.2614(2) 0.0489(19) Uani 1 1 d . . . . .
C64 C 0.7835(3) 0.3553(6) 0.5019(2) 0.0447(18) Uani 1 1 d . . . . .
C65 C 0.2912(3) 0.2925(7) 0.7639(2) 0.0498(19) Uani 1 1 d . . . . .
C66 C 0.7582(3) 0.1568(6) 0.4841(2) 0.0499(19) Uani 1 1 d . . . . .
H66 H 0.734449 0.090681 0.486214 0.060 Uiso 1 1 calc R U . . .
C67 C 0.3086(3) 0.2036(7) 0.7411(2) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.290220 0.131109 0.742599 0.066 Uiso 1 1 calc R U . . .
C68 C 0.3619(3) 0.4202(6) 0.73498(19) 0.0424(17) Uani 1 1 d . . . . .
C69 C 0.3520(3) 0.2191(7) 0.7165(2) 0.0519(19) Uani 1 1 d . . . . .
H69 H 0.363966 0.157947 0.701374 0.062 Uiso 1 1 calc R U . . .
C70 C 0.7966(4) 0.7898(6) 0.6156(2) 0.0491(19) Uani 1 1 d . . . . .
H70 H 0.823547 0.807281 0.637875 0.059 Uiso 1 1 calc R U . . .
C71 C 0.3296(4) 0.7993(7) 0.7784(2) 0.058(2) Uani 1 1 d . . . . .
C72 C 1.1320(3) 0.1731(7) 0.2496(2) 0.0506(19) Uani 1 1 d . . . . .
C73 C 0.6041(3) 0.3153(7) 0.5931(2) 0.0488(19) Uani 1 1 d . . . . .
H73 H 0.597351 0.238134 0.585855 0.059 Uiso 1 1 calc R U . . .
C74 C 0.6601(3) 0.4936(6) 0.59004(19) 0.0450(18) Uani 1 1 d . . . . .
C75 C 0.5471(4) 0.1697(7) 0.7021(2) 0.058(2) Uani 1 1 d . . . . .
H75A H 0.587837 0.185042 0.695628 0.087 Uiso 1 1 calc R U . . .
H75B H 0.548627 0.108668 0.721216 0.087 Uiso 1 1 calc R U . . .
H75C H 0.530586 0.238618 0.712596 0.087 Uiso 1 1 calc R U . . .
C76 C 0.3180(3) 0.3975(7) 0.7605(2) 0.0477(18) Uani 1 1 d . . . . .
H76 H 0.306555 0.458039 0.776059 0.057 Uiso 1 1 calc R U . . .
C77 C 0.2475(4) 0.2746(8) 0.7929(2) 0.060(2) Uani 1 1 d . . . . .
H77A H 0.224356 0.204008 0.786504 0.072 Uiso 1 1 calc R U . . .
H77B H 0.218582 0.338705 0.791375 0.072 Uiso 1 1 calc R U . . .
C78 C 0.8202(3) 0.0681(6) 0.4353(2) 0.0465(18) Uani 1 1 d . . . . .
C79 C 1.1123(4) 0.7196(7) 0.3783(3) 0.073(3) Uani 1 1 d . . . . .
H79A H 1.082066 0.777668 0.381937 0.110 Uiso 1 1 calc R U . . .
H79B H 1.130537 0.735939 0.354746 0.110 Uiso 1 1 calc R U . . .
H79C H 1.143732 0.719965 0.400282 0.110 Uiso 1 1 calc R U . . .
C80 C 0.5073(3) 0.1338(7) 0.6664(2) 0.0507(19) Uani 1 1 d . . . . .
C81 C 1.1491(4) -0.2108(7) 0.2032(2) 0.060(2) Uani 1 1 d . . . . .
C82 C 0.7718(3) 0.4524(7) 0.5234(2) 0.0494(19) Uani 1 1 d . . . . .
H82 H 0.794708 0.519656 0.521118 0.059 Uiso 1 1 calc R U . . .
C83 C 0.4321(4) 0.0654(8) 0.6020(3) 0.064(2) Uani 1 1 d . . . . .
H83 H 0.405995 0.041666 0.580140 0.077 Uiso 1 1 calc R U . . .
C84 C 0.5681(3) 0.3679(7) 0.61922(19) 0.0444(18) Uani 1 1 d . . . . .
C85 C 0.4430(4) -0.0077(8) 0.6327(3) 0.067(2) Uani 1 1 d . . . . .
C86 C 0.7900(3) -0.0421(7) 0.4295(2) 0.0492(19) Uani 1 1 d . . . . .
C87 C 0.8477(4) -0.1077(7) 0.4917(2) 0.064(2) Uani 1 1 d . . . . .
H87A H 0.888342 -0.106370 0.483668 0.096 Uiso 1 1 calc R U . . .
H87B H 0.844889 -0.169836 0.510023 0.096 Uiso 1 1 calc R U . . .
H87C H 0.839806 -0.035172 0.503963 0.096 Uiso 1 1 calc R U . . .
C88 C 1.0687(4) 0.4147(7) 0.4006(2) 0.052(2) Uani 1 1 d . . . . .
C89 C 0.9261(4) 0.2854(7) 0.4141(2) 0.062(2) Uani 1 1 d . . . . .
H89 H 0.935459 0.360995 0.422318 0.074 Uiso 1 1 calc R U . . .
C90 C 0.8401(3) 0.2549(6) 0.4570(2) 0.0490(19) Uani 1 1 d . . . . .
C91 C 0.7723(5) -0.2310(7) 0.4509(3) 0.073(3) Uani 1 1 d . . . . .
H91 H 0.782071 -0.291150 0.468671 0.088 Uiso 1 1 calc R U . . .
C92 C 0.6479(3) 0.3758(6) 0.57855(19) 0.0438(17) Uani 1 1 d . . . . .
C93 C 0.2820(4) 0.8265(7) 0.8049(3) 0.067(2) Uani 1 1 d . . . . .
H93A H 0.246297 0.777982 0.797497 0.081 Uiso 1 1 calc R U . . .
H93B H 0.298306 0.806031 0.831457 0.081 Uiso 1 1 calc R U . . .
C94 C 0.7487(3) 0.2552(6) 0.5052(2) 0.0469(18) Uani 1 1 d . . . . .
C95 C 0.6156(4) 0.1488(8) 0.5070(3) 0.072(3) Uani 1 1 d . . . . .
H95A H 0.624895 0.166297 0.480683 0.087 Uiso 1 1 calc R U . . .
H95B H 0.584813 0.203287 0.513849 0.087 Uiso 1 1 calc R U . . .
C96 C 1.1800(4) 0.3912(7) 0.2352(2) 0.054(2) Uani 1 1 d . . . . .
H96 H 1.196872 0.463625 0.230990 0.065 Uiso 1 1 calc R U . . .
C97 C 0.2787(4) 0.2660(9) 0.8335(2) 0.074(3) Uani 1 1 d . . . . .
H97A H 0.306322 0.200973 0.835367 0.111 Uiso 1 1 calc R U . . .
H97B H 0.248417 0.255485 0.851285 0.111 Uiso 1 1 calc R U . . .
H97C H 0.301456 0.335903 0.840016 0.111 Uiso 1 1 calc R U . . .
C98 C 0.6917(3) 0.3509(6) 0.55115(19) 0.0415(17) Uani 1 1 d . . . . .
C99 C 1.1847(4) -0.2446(9) 0.1705(3) 0.083(3) Uani 1 1 d D . . . .
H99A H 1.204102 -0.176356 0.160831 0.100 Uiso 0.639(10) 1 calc R U P B 1
H99B H 1.216953 -0.298757 0.180138 0.100 Uiso 0.639(10) 1 calc R U P B 1
H99C H 1.164066 -0.207302 0.147278 0.100 Uiso 0.361(10) 1 calc R U P B 2
H99D H 1.224351 -0.206425 0.175950 0.100 Uiso 0.361(10) 1 calc R U P B 2
C100 C 0.5010(3) 0.4168(6) 0.66047(19) 0.0401(16) Uani 1 1 d . . . . .
C101 C 0.7341(5) 0.0301(10) 0.3671(3) 0.087(3) Uani 1 1 d . . . . .
H10A H 0.768270 0.037228 0.352068 0.130 Uiso 1 1 calc R U . . .
H10B H 0.727354 0.102882 0.379506 0.130 Uiso 1 1 calc R U . . .
H10C H 0.697837 0.008877 0.350092 0.130 Uiso 1 1 calc R U . . .
C102 C 0.8680(4) 0.1083(6) 0.4174(2) 0.052(2) Uani 1 1 d . . . . .
C103 C 0.4133(5) -0.1236(8) 0.6310(3) 0.085(3) Uani 1 1 d . . . . .
H10D H 0.383809 -0.128539 0.608065 0.128 Uiso 1 1 calc R U . . .
H10E H 0.392709 -0.134713 0.653975 0.128 Uiso 1 1 calc R U . . .
H10F H 0.444037 -0.182625 0.630006 0.128 Uiso 1 1 calc R U . . .
C104 C 0.5243(3) 0.6199(7) 0.6725(2) 0.0490(19) Uani 1 1 d . . . . .
H104 H 0.547943 0.685254 0.668820 0.059 Uiso 1 1 calc R U . . .
C105 C 0.9914(6) 0.7955(12) 0.4405(4) 0.115(4) Uani 1 1 d . U . . .
H10G H 0.949001 0.819092 0.441356 0.138 Uiso 1 1 calc R U . . .
H10H H 0.996001 0.775443 0.413563 0.138 Uiso 1 1 calc R U . . .
C106 C 1.1471(3) -0.0988(7) 0.2158(2) 0.0505(19) Uani 1 1 d . . . . .
H106 H 1.169952 -0.043067 0.204250 0.061 Uiso 1 1 calc R U . . .
C107 C 1.0355(5) 0.9038(14) 0.4533(4) 0.132(6) Uani 1 1 d . U . . .
H10I H 1.027244 0.965586 0.434615 0.198 Uiso 1 1 calc R U . . .
H10J H 1.077786 0.880324 0.454017 0.198 Uiso 1 1 calc R U . . .
H10K H 1.027931 0.930318 0.478747 0.198 Uiso 1 1 calc R U . . .
C108 C 0.8019(4) -0.1255(7) 0.4571(2) 0.055(2) Uani 1 1 d . . . . .
C109 C 1.2351(6) 0.3153(9) 0.1816(3) 0.091(3) Uani 1 1 d D . . . .
H109 H 1.277636 0.306887 0.186027 0.109 Uiso 0.639(10) 1 calc R U P B 1
H10L H 1.276995 0.306835 0.193991 0.109 Uiso 0.361(10) 1 calc R U P B 2
H10M H 1.227358 0.252496 0.162847 0.109 Uiso 0.361(10) 1 calc R U P B 2
C110 C 0.8827(4) 0.2270(6) 0.4287(2) 0.051(2) Uani 1 1 d . . . . .
C111 C 0.9591(6) 0.5993(10) 0.4509(4) 0.108(4) Uani 1 1 d . . . . .
H11D H 0.962256 0.582992 0.423477 0.130 Uiso 1 1 calc R U . . .
H11E H 0.972676 0.530551 0.465693 0.130 Uiso 1 1 calc R U . . .
C112 C 0.3373(4) 0.6890(7) 0.7666(2) 0.054(2) Uani 1 1 d . . . . .
H112 H 0.310923 0.632320 0.774362 0.065 Uiso 1 1 calc R U . . .
C113 C 0.9009(7) 0.6170(11) 0.4549(4) 0.117(5) Uani 1 1 d . . . . .
H113 H 0.870438 0.671822 0.447690 0.140 Uiso 0.361(10) 1 calc R U P B 2
H11F H 0.886444 0.679322 0.437199 0.140 Uiso 0.639(10) 1 calc R U P B 1
H11G H 0.899053 0.645254 0.481314 0.140 Uiso 0.639(10) 1 calc R U P B 1
C114 C 0.5803(3) 0.4868(6) 0.63021(19) 0.0404(16) Uani 1 1 d . . . . .
C115 C 1.1452(7) -0.2974(12) 0.1390(3) 0.066(4) Uani 0.639(10) 1 d D U P B 1
H11H H 1.122091 -0.358933 0.149186 0.099 Uiso 0.639(10) 1 calc R U P B 1
H11I H 1.169727 -0.328301 0.120005 0.099 Uiso 0.639(10) 1 calc R U P B 1
H11J H 1.117350 -0.240183 0.126754 0.099 Uiso 0.639(10) 1 calc R U P B 1
C116 C 0.3817(3) 0.6554(7) 0.7436(2) 0.053(2) Uani 1 1 d . . . . .
C117 C 0.6056(8) -0.1292(13) 0.6220(5) 0.148(6) Uani 1 1 d . . . . .
H11K H 0.644709 -0.148384 0.613598 0.223 Uiso 1 1 calc R U . . .
H11L H 0.600093 -0.172507 0.645240 0.223 Uiso 1 1 calc R U . . .
H11M H 0.604365 -0.047627 0.627640 0.223 Uiso 1 1 calc R U . . .
C118 C 0.9582(4) 0.2319(6) 0.3859(2) 0.050(2) Uani 1 1 d . . . . .
C120 C 0.7425(4) 0.8465(7) 0.5557(2) 0.0518(19) Uani 1 1 d . . . . .
H120 H 0.731743 0.903438 0.536918 0.062 Uiso 1 1 calc R U . . .
C122 C 0.8031(3) 0.1587(6) 0.4601(2) 0.0496(19) Uani 1 1 d . . . . .
C124 C 1.1124(3) -0.0639(6) 0.2454(2) 0.0462(18) Uani 1 1 d . . . . .
C126 C 0.4186(4) 0.7433(7) 0.7331(2) 0.059(2) Uani 1 1 d . . . . .
C128 C 0.8297(3) 0.3517(6) 0.4763(2) 0.051(2) Uani 1 1 d D . . . .
C129 C 0.9017(3) 0.0533(6) 0.3908(2) 0.0483(19) Uani 1 1 d . . . . .
H129 H 0.893465 -0.023510 0.383547 0.058 Uiso 1 1 calc R U . . .
B2 B 0.3932(4) 0.5342(8) 0.7284(2) 0.0439(19) Uani 1 1 d . . . . .
B127 B 1.1057(4) 0.0573(7) 0.2604(2) 0.0401(19) Uani 1 1 d . . . . .
C2 C 0.5676(17) 0.382(4) 0.4403(10) 0.167(10) Uani 0.5 1 d D U P C -1
H2A H 0.545654 0.311347 0.443614 0.251 Uiso 0.5 1 calc R U P C -1
H2B H 0.610137 0.365110 0.438582 0.251 Uiso 0.5 1 calc R U P C -1
H2C H 0.550134 0.420121 0.416674 0.251 Uiso 0.5 1 calc R U P C -1
C15 C 0.5624(18) 0.461(6) 0.4749(17) 0.155(7) Uani 0.5 1 d D U P C -1
H15A H 0.579312 0.536411 0.469708 0.186 Uiso 0.5 1 calc R U P C -1
H15B H 0.586540 0.428900 0.497886 0.186 Uiso 0.5 1 calc R U P C -1
C31 C 0.4963(18) 0.475(6) 0.4830(17) 0.151(7) Uani 0.5 1 d D U P C -1
H31A H 0.473426 0.515650 0.461294 0.181 Uiso 0.5 1 calc R U P C -1
H31B H 0.477928 0.398876 0.484884 0.181 Uiso 0.5 1 calc R U P C -1
C1B C 0.4911(18) 0.541(6) 0.5203(17) 0.147(6) Uani 0.5 1 d D U P C -1
H1BA H 0.508328 0.617855 0.518132 0.177 Uiso 0.5 1 calc R U P C -1
H1BB H 0.515018 0.501494 0.541925 0.177 Uiso 0.5 1 calc R U P C -1
C1C C 0.4248(17) 0.552(5) 0.5290(14) 0.147(7) Uani 0.5 1 d D U P C -1
H1CA H 0.402847 0.604690 0.510382 0.177 Uiso 0.5 1 calc R U P C -1
H1CB H 0.404864 0.476388 0.525796 0.177 Uiso 0.5 1 calc R U P C -1
C1D C 0.4214(15) 0.595(3) 0.5700(9) 0.143(7) Uani 0.5 1 d D U P C -1
H1DA H 0.436672 0.534970 0.588381 0.172 Uiso 0.5 1 calc R U P C -1
H1DB H 0.448193 0.661823 0.574595 0.172 Uiso 0.5 1 calc R U P C -1
C1E C 0.3581(14) 0.628(2) 0.5779(8) 0.151(8) Uani 0.5 1 d D U P C -1
H1EA H 0.355068 0.622402 0.605487 0.226 Uiso 0.5 1 calc R U P C -1
H1EB H 0.328560 0.577340 0.563840 0.226 Uiso 0.5 1 calc R U P C -1
H1EC H 0.349801 0.706825 0.569456 0.226 Uiso 0.5 1 calc R U P C -1
C27A C 0.9095(11) 0.4818(19) 0.4813(6) 0.051(4) Uani 0.361(10) 1 d . U P A 2
H27C H 0.939417 0.428924 0.472363 0.062 Uiso 0.361(10) 1 calc R U P B 2
H27D H 0.914735 0.489633 0.509617 0.062 Uiso 0.361(10) 1 calc R U P B 2
C1F C 1.1974(14) -0.3545(16) 0.1592(8) 0.082(7) Uani 0.361(10) 1 d D U P B 2
H1FA H 1.220527 -0.394331 0.180690 0.123 Uiso 0.361(10) 1 calc R U P B 2
H1FB H 1.221145 -0.351336 0.137433 0.123 Uiso 0.361(10) 1 calc R U P B 2
H1FC H 1.159600 -0.395165 0.151659 0.123 Uiso 0.361(10) 1 calc R U P B 2
C1A C 1.2308(15) 0.4206(19) 0.1609(7) 0.080(7) Uani 0.361(10) 1 d D U P B 2
H1AA H 1.247333 0.410850 0.136364 0.121 Uiso 0.361(10) 1 calc R U P B 2
H1AB H 1.253816 0.479318 0.176076 0.121 Uiso 0.361(10) 1 calc R U P B 2
H1AC H 1.188427 0.443741 0.155960 0.121 Uiso 0.361(10) 1 calc R U P B 2
O63A O 0.8716(7) 0.4433(12) 0.4793(5) 0.051(4) Uani 0.65(3) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O31 C46 1.376(8) . ?
O31 C62 1.382(8) . ?
O61 C48 1.389(8) . ?
O61 C95 1.421(10) . ?
O63B C128 1.447(16) . ?
O63B C27A 1.44(4) . ?
O121 C8 1.368(8) . ?
O121 C22 1.404(7) . ?
O123 C36 1.367(8) . ?
O123 C54 1.401(7) . ?
O125 C18 1.380(9) . ?
O125 C126 1.401(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C109 1.372(14) . ?
C3 H3 0.9500 . ?
C3 C43 1.391(10) . ?
C3 C71 1.395(11) . ?
C4 C17 1.415(11) . ?
C4 C44 1.485(10) . ?
C4 C80 1.395(10) . ?
C5 C39 1.386(13) . ?
C5 C86 1.400(11) . ?
C5 C101 1.507(13) . ?
C6 C10 1.475(10) . ?
C6 C28 1.394(10) . ?
C6 C32 1.388(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C105 1.420(18) . ?
C7 C111 1.541(18) . ?
C8 C16 1.415(8) . ?
C8 C24 1.407(9) . ?
C9 H9 0.9500 . ?
C9 C47 1.391(11) . ?
C9 C72 1.430(9) . ?
C10 C40 1.450(9) . ?
C10 C74 1.391(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C32 1.503(11) . ?
C12 C20 1.391(10) . ?
C12 C35 1.510(11) . ?
C12 C60 1.419(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C55 1.509(15) . ?
C13 C95 1.519(13) . ?
C14 C37 1.399(11) . ?
C14 C60 1.375(11) . ?
C14 C79 1.517(11) . ?
C16 C38 1.418(9) . ?
C16 C42 1.455(9) . ?
C17 C51 1.486(12) . ?
C17 C83 1.416(12) . ?
C18 C56 1.403(10) . ?
C18 C104 1.405(9) . ?
C19 H19 0.9500 . ?
C19 C49 1.379(10) . ?
C19 C62 1.402(10) . ?
C20 C42 1.479(9) . ?
C20 C88 1.401(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C28 1.504(11) . ?
C22 C58 1.383(10) . ?
C22 C72 1.406(10) . ?
C23 C39 1.364(15) . ?
C23 C57 1.533(13) . ?
C23 C91 1.370(14) . ?
C24 C46 1.382(9) . ?
C24 B127 1.515(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C93 1.466(12) . ?
C26 C38 1.473(9) . ?
C26 C118 1.483(10) . ?
C26 C129 1.341(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C113 1.584(18) . ?
C27 O63A 1.41(3) . ?
C28 C70 1.408(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C53 1.411(16) . ?
C29 C117 1.565(19) . ?
C30 H30 0.9500 . ?
C30 C74 1.439(9) . ?
C30 C114 1.352(9) . ?
C32 C120 1.410(11) . ?
C33 H33 0.9500 . ?
C33 C80 1.378(11) . ?
C33 C85 1.368(12) . ?
C34 C100 1.417(10) . ?
C34 C104 1.385(10) . ?
C34 C114 1.466(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C56 1.381(10) . ?
C36 C100 1.423(9) . ?
C37 H37 0.9500 . ?
C37 C88 1.384(11) . ?
C38 C50 1.382(9) . ?
C39 H39 0.9500 . ?
C40 C82 1.383(9) . ?
C40 C98 1.432(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C52 1.523(11) . ?
C42 C118 1.389(9) . ?
C43 H43 0.9500 . ?
C43 C126 1.365(11) . ?
C44 C84 1.389(9) . ?
C44 C100 1.443(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C88 1.522(11) . ?
C46 C50 1.414(9) . ?
C47 C96 1.377(11) . ?
C47 C109 1.530(12) . ?
C48 C94 1.458(9) . ?
C48 C98 1.360(9) . ?
C49 H49 0.9500 . ?
C49 C81 1.385(11) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C70 1.399(11) . ?
C52 C120 1.377(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C55 1.529(14) . ?
C54 C68 1.392(10) . ?
C54 C69 1.388(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 B2 1.506(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C96 1.403(9) . ?
C60 H60 0.9500 . ?
C62 C124 1.378(10) . ?
C64 C82 1.409(9) . ?
C64 C94 1.423(10) . ?
C64 C128 1.444(9) . ?
C65 C67 1.398(10) . ?
C65 C76 1.383(10) . ?
C65 C77 1.504(9) . ?
C66 H66 0.9500 . ?
C66 C94 1.403(10) . ?
C66 C122 1.381(9) . ?
C67 H67 0.9500 . ?
C67 C69 1.384(10) . ?
C68 C76 1.427(9) . ?
C68 B2 1.541(11) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C93 1.523(10) . ?
C71 C112 1.380(11) . ?
C72 B127 1.548(11) . ?
C73 H73 0.9500 . ?
C73 C84 1.428(9) . ?
C73 C92 1.355(10) . ?
C74 C92 1.459(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C80 1.506(11) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C97 1.511(12) . ?
C78 C86 1.464(10) . ?
C78 C102 1.382(10) . ?
C78 C122 1.453(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C99 1.521(10) . ?
C81 C106 1.393(11) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C83 C85 1.376(13) . ?
C84 C114 1.467(10) . ?
C85 C103 1.514(12) . ?
C86 C108 1.380(11) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C108 1.509(12) . ?
C89 H89 0.9500 . ?
C89 C110 1.337(10) . ?
C89 C118 1.435(9) . ?
C90 C110 1.488(9) . ?
C90 C122 1.412(10) . ?
C90 C128 1.358(10) . ?
C91 H91 0.9500 . ?
C91 C108 1.410(11) . ?
C92 C98 1.477(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 H99C 0.9900 . ?
C99 H99D 0.9900 . ?
C99 C115 1.469(13) . ?
C99 C1F 1.390(16) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C110 1.478(10) . ?
C102 C129 1.423(9) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H104 0.9500 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C105 C107 1.640(17) . ?
C106 H106 0.9500 . ?
C106 C124 1.424(9) . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C109 H109 0.9500 . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C109 C1A 1.434(17) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C113 1.338(17) . ?
C112 H112 0.9500 . ?
C112 C116 1.404(10) . ?
C113 H113 0.9500 . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 C27A 1.84(3) . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C116 C126 1.398(11) . ?
C116 B2 1.553(12) . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C120 H120 0.9500 . ?
C124 B127 1.533(10) . ?
C128 O63A 1.422(11) . ?
C129 H129 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C15 1.540(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C31 1.544(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C1B 1.535(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.551(12) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.536(13) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.523(13) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

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
C46 O31 C62 120.2(6) . . ?
C48 O61 C95 114.2(6) . . ?
C27A O63B C128 108(2) . . ?
C8 O121 C22 120.7(5) . . ?
C36 O123 C54 121.0(5) . . ?
C18 O125 C126 120.7(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C109 C1 H1A 109.5 . . ?
C109 C1 H1B 109.5 . . ?
C109 C1 H1C 109.5 . . ?
C43 C3 H3 119.9 . . ?
C43 C3 C71 120.3(8) . . ?
C71 C3 H3 119.9 . . ?
C17 C4 C44 119.3(7) . . ?
C80 C4 C17 120.3(7) . . ?
C80 C4 C44 120.3(6) . . ?
C39 C5 C86 118.6(9) . . ?
C39 C5 C101 120.1(9) . . ?
C86 C5 C101 121.4(8) . . ?
C28 C6 C10 120.4(7) . . ?
C32 C6 C10 119.3(7) . . ?
C32 C6 C28 120.3(7) . . ?
H7A C7 H7B 107.9 . . ?
C105 C7 H7A 109.2 . . ?
C105 C7 H7B 109.2 . . ?
C105 C7 C111 112.1(12) . . ?
C111 C7 H7A 109.2 . . ?
C111 C7 H7B 109.2 . . ?
O121 C8 C16 116.8(6) . . ?
O121 C8 C24 122.1(5) . . ?
C24 C8 C16 121.2(6) . . ?
C47 C9 H9 118.1 . . ?
C47 C9 C72 123.7(7) . . ?
C72 C9 H9 118.1 . . ?
C40 C10 C6 126.1(6) . . ?
C74 C10 C6 126.8(6) . . ?
C74 C10 C40 107.1(6) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C11 H11A 109.5 . . ?
C32 C11 H11B 109.5 . . ?
C32 C11 H11C 109.5 . . ?
C20 C12 C35 120.4(7) . . ?
C20 C12 C60 119.8(7) . . ?
C60 C12 C35 119.8(7) . . ?
H13A C13 H13B 108.0 . . ?
C55 C13 H13A 109.4 . . ?
C55 C13 H13B 109.4 . . ?
C55 C13 C95 111.1(9) . . ?
C95 C13 H13A 109.4 . . ?
C95 C13 H13B 109.4 . . ?
C37 C14 C79 121.1(8) . . ?
C60 C14 C37 118.6(7) . . ?
C60 C14 C79 120.3(8) . . ?
C8 C16 C38 116.5(6) . . ?
C8 C16 C42 134.2(6) . . ?
C38 C16 C42 109.3(5) . . ?
C4 C17 C51 121.1(8) . . ?
C4 C17 C83 117.4(8) . . ?
C83 C17 C51 121.5(8) . . ?
O125 C18 C56 121.8(6) . . ?
O125 C18 C104 114.9(6) . . ?
C56 C18 C104 123.3(7) . . ?
C49 C19 H19 121.0 . . ?
C49 C19 C62 118.0(8) . . ?
C62 C19 H19 121.0 . . ?
C12 C20 C42 120.5(7) . . ?
C12 C20 C88 119.4(6) . . ?
C88 C20 C42 120.0(7) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C21 H21A 109.5 . . ?
C28 C21 H21B 109.5 . . ?
C28 C21 H21C 109.5 . . ?
O121 C22 C72 122.9(6) . . ?
C58 C22 O121 111.9(6) . . ?
C58 C22 C72 125.2(6) . . ?
C39 C23 C57 118.4(11) . . ?
C39 C23 C91 118.8(9) . . ?
C91 C23 C57 122.7(11) . . ?
C8 C24 B127 121.9(6) . . ?
C46 C24 C8 118.4(6) . . ?
C46 C24 B127 119.6(6) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C93 C25 H25A 109.5 . . ?
C93 C25 H25B 109.5 . . ?
C93 C25 H25C 109.5 . . ?
C38 C26 C118 105.9(6) . . ?
C129 C26 C38 132.4(7) . . ?
C129 C26 C118 121.6(6) . . ?
H27A C27 H27B 109.2 . . ?
C113 C27 H27A 111.3 . . ?
C113 C27 H27B 111.3 . . ?
O63A C27 H27A 111.3 . . ?
O63A C27 H27B 111.3 . . ?
O63A C27 C113 102.4(11) . . ?
C6 C28 C21 120.7(7) . . ?
C6 C28 C70 119.8(7) . . ?
C70 C28 C21 119.4(7) . . ?
H29A C29 H29B 107.2 . . ?
C53 C29 H29A 108.0 . . ?
C53 C29 H29B 108.0 . . ?
C53 C29 C117 117.3(13) . . ?
C117 C29 H29A 108.0 . . ?
C117 C29 H29B 108.0 . . ?
C74 C30 H30 120.8 . . ?
C114 C30 H30 120.8 . . ?
C114 C30 C74 118.4(7) . . ?
C6 C32 C11 120.0(7) . . ?
C6 C32 C120 119.0(7) . . ?
C120 C32 C11 120.9(7) . . ?
C80 C33 H33 118.4 . . ?
C85 C33 H33 118.4 . . ?
C85 C33 C80 123.1(8) . . ?
C100 C34 C114 107.0(6) . . ?
C104 C34 C100 123.6(6) . . ?
C104 C34 C114 129.4(7) . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O123 C36 C56 122.0(6) . . ?
O123 C36 C100 116.0(6) . . ?
C56 C36 C100 122.0(7) . . ?
C14 C37 H37 119.2 . . ?
C88 C37 C14 121.6(8) . . ?
C88 C37 H37 119.2 . . ?
C16 C38 C26 107.4(6) . . ?
C50 C38 C16 124.3(6) . . ?
C50 C38 C26 128.3(6) . . ?
C5 C39 H39 119.0 . . ?
C23 C39 C5 122.0(10) . . ?
C23 C39 H39 119.0 . . ?
C82 C40 C10 130.5(7) . . ?
C82 C40 C98 120.6(6) . . ?
C98 C40 C10 108.9(6) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C52 C41 H41A 109.5 . . ?
C52 C41 H41B 109.5 . . ?
C52 C41 H41C 109.5 . . ?
C16 C42 C20 126.7(6) . . ?
C118 C42 C16 108.3(6) . . ?
C118 C42 C20 124.8(6) . . ?
C3 C43 H43 120.3 . . ?
C126 C43 C3 119.4(8) . . ?
C126 C43 H43 120.3 . . ?
C84 C44 C4 127.5(6) . . ?
C84 C44 C100 106.9(6) . . ?
C100 C44 C4 125.6(6) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C88 C45 H45A 109.5 . . ?
C88 C45 H45B 109.5 . . ?
C88 C45 H45C 109.5 . . ?
O31 C46 C24 123.0(6) . . ?
O31 C46 C50 113.4(6) . . ?
C24 C46 C50 123.6(6) . . ?
C9 C47 C109 120.4(8) . . ?
C96 C47 C9 118.7(7) . . ?
C96 C47 C109 120.7(8) . . ?
O61 C48 C94 117.7(6) . . ?
C98 C48 O61 122.2(6) . . ?
C98 C48 C94 120.1(6) . . ?
C19 C49 H49 119.3 . . ?
C19 C49 C81 121.5(8) . . ?
C81 C49 H49 119.3 . . ?
C38 C50 C46 115.6(6) . . ?
C38 C50 H50 122.2 . . ?
C46 C50 H50 122.2 . . ?
C17 C51 H51A 109.5 . . ?
C17 C51 H51B 109.5 . . ?
C17 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C70 C52 C41 119.0(8) . . ?
C120 C52 C41 121.9(8) . . ?
C120 C52 C70 119.1(7) . . ?
C29 C53 H53A 109.0 . . ?
C29 C53 H53B 109.0 . . ?
C29 C53 C55 113.1(11) . . ?
H53A C53 H53B 107.8 . . ?
C55 C53 H53A 109.0 . . ?
C55 C53 H53B 109.0 . . ?
C68 C54 O123 123.2(6) . . ?
C69 C54 O123 112.7(6) . . ?
C69 C54 C68 124.2(6) . . ?
C13 C55 C53 110.3(9) . . ?
C13 C55 H55A 109.6 . . ?
C13 C55 H55B 109.6 . . ?
C53 C55 H55A 109.6 . . ?
C53 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C18 C56 B2 120.9(7) . . ?
C36 C56 C18 118.0(6) . . ?
C36 C56 B2 121.1(7) . . ?
C23 C57 H57A 109.5 . . ?
C23 C57 H57B 109.5 . . ?
C23 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C22 C58 H58 121.2 . . ?
C22 C58 C96 117.6(7) . . ?
C96 C58 H58 121.2 . . ?
C12 C60 H60 119.7 . . ?
C14 C60 C12 120.6(7) . . ?
C14 C60 H60 119.7 . . ?
O31 C62 C19 111.5(6) . . ?
C124 C62 O31 123.9(6) . . ?
C124 C62 C19 124.4(6) . . ?
C82 C64 C94 119.4(6) . . ?
C82 C64 C128 123.1(6) . . ?
C94 C64 C128 117.5(6) . . ?
C67 C65 C77 121.8(7) . . ?
C76 C65 C67 117.8(6) . . ?
C76 C65 C77 120.3(7) . . ?
C94 C66 H66 120.9 . . ?
C122 C66 H66 120.9 . . ?
C122 C66 C94 118.3(7) . . ?
C65 C67 H67 119.4 . . ?
C69 C67 C65 121.3(8) . . ?
C69 C67 H67 119.4 . . ?
C54 C68 C76 114.3(7) . . ?
C54 C68 B2 117.9(6) . . ?
C76 C68 B2 127.8(7) . . ?
C54 C69 H69 120.7 . . ?
C67 C69 C54 118.5(7) . . ?
C67 C69 H69 120.7 . . ?
C28 C70 H70 119.9 . . ?
C52 C70 C28 120.1(7) . . ?
C52 C70 H70 119.9 . . ?
C3 C71 C93 121.8(8) . . ?
C112 C71 C3 118.0(7) . . ?
C112 C71 C93 120.1(7) . . ?
C9 C72 B127 127.2(7) . . ?
C22 C72 C9 113.3(7) . . ?
C22 C72 B127 119.5(6) . . ?
C84 C73 H73 120.1 . . ?
C92 C73 H73 120.1 . . ?
C92 C73 C84 119.9(7) . . ?
C10 C74 C30 128.6(7) . . ?
C10 C74 C92 111.5(6) . . ?
C30 C74 C92 119.9(6) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C80 C75 H75A 109.5 . . ?
C80 C75 H75B 109.5 . . ?
C80 C75 H75C 109.5 . . ?
C65 C76 C68 123.8(7) . . ?
C65 C76 H76 118.1 . . ?
C68 C76 H76 118.1 . . ?
C65 C77 H77A 109.1 . . ?
C65 C77 H77B 109.1 . . ?
C65 C77 C97 112.5(7) . . ?
H77A C77 H77B 107.8 . . ?
C97 C77 H77A 109.1 . . ?
C97 C77 H77B 109.1 . . ?
C102 C78 C86 127.4(6) . . ?
C102 C78 C122 106.9(6) . . ?
C122 C78 C86 125.7(6) . . ?
C14 C79 H79A 109.5 . . ?
C14 C79 H79B 109.5 . . ?
C14 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C4 C80 C75 120.3(7) . . ?
C33 C80 C4 118.9(8) . . ?
C33 C80 C75 120.8(7) . . ?
C49 C81 C99 119.8(8) . . ?
C49 C81 C106 118.4(7) . . ?
C106 C81 C99 121.8(7) . . ?
C40 C82 C64 120.7(7) . . ?
C40 C82 H82 119.7 . . ?
C64 C82 H82 119.7 . . ?
C17 C83 H83 118.9 . . ?
C85 C83 C17 122.2(9) . . ?
C85 C83 H83 118.9 . . ?
C44 C84 C73 130.9(7) . . ?
C44 C84 C114 110.3(6) . . ?
C73 C84 C114 118.7(6) . . ?
C33 C85 C83 118.1(8) . . ?
C33 C85 C103 122.1(9) . . ?
C83 C85 C103 119.8(9) . . ?
C5 C86 C78 120.2(7) . . ?
C108 C86 C5 120.7(8) . . ?
C108 C86 C78 119.0(7) . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C108 C87 H87A 109.5 . . ?
C108 C87 H87B 109.5 . . ?
C108 C87 H87C 109.5 . . ?
C20 C88 C45 121.3(7) . . ?
C37 C88 C20 119.7(7) . . ?
C37 C88 C45 119.0(8) . . ?
C110 C89 H89 120.6 . . ?
C110 C89 C118 118.8(7) . . ?
C118 C89 H89 120.6 . . ?
C122 C90 C110 107.4(6) . . ?
C128 C90 C110 132.6(7) . . ?
C128 C90 C122 119.9(6) . . ?
C23 C91 H91 119.2 . . ?
C23 C91 C108 121.6(9) . . ?
C108 C91 H91 119.2 . . ?
C73 C92 C74 120.9(6) . . ?
C73 C92 C98 134.5(7) . . ?
C74 C92 C98 104.6(6) . . ?
C25 C93 C71 115.0(8) . . ?
C25 C93 H93A 108.5 . . ?
C25 C93 H93B 108.5 . . ?
C71 C93 H93A 108.5 . . ?
C71 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C64 C94 C48 119.0(6) . . ?
C66 C94 C48 119.5(7) . . ?
C66 C94 C64 121.5(6) . . ?
O61 C95 C13 106.8(8) . . ?
O61 C95 H95A 110.4 . . ?
O61 C95 H95B 110.4 . . ?
C13 C95 H95A 110.4 . . ?
C13 C95 H95B 110.4 . . ?
H95A C95 H95B 108.6 . . ?
C47 C96 C58 121.4(8) . . ?
C47 C96 H96 119.3 . . ?
C58 C96 H96 119.3 . . ?
C77 C97 H97A 109.5 . . ?
C77 C97 H97B 109.5 . . ?
C77 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C40 C98 C92 107.9(6) . . ?
C48 C98 C40 120.3(6) . . ?
C48 C98 C92 131.8(7) . . ?
C81 C99 H99A 109.5 . . ?
C81 C99 H99B 109.5 . . ?
C81 C99 H99C 105.6 . . ?
C81 C99 H99D 105.6 . . ?
H99A C99 H99B 108.1 . . ?
H99C C99 H99D 106.1 . . ?
C115 C99 C81 110.9(8) . . ?
C115 C99 H99A 109.5 . . ?
C115 C99 H99B 109.5 . . ?
C1F C99 C81 126.8(14) . . ?
C1F C99 H99C 105.6 . . ?
C1F C99 H99D 105.6 . . ?
C34 C100 C36 116.6(6) . . ?
C34 C100 C44 110.1(6) . . ?
C36 C100 C44 133.2(7) . . ?
C5 C101 H10A 109.5 . . ?
C5 C101 H10B 109.5 . . ?
C5 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C78 C102 C110 111.1(6) . . ?
C78 C102 C129 129.6(7) . . ?
C129 C102 C110 119.2(7) . . ?
C85 C103 H10D 109.5 . . ?
C85 C103 H10E 109.5 . . ?
C85 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C18 C104 H104 121.8 . . ?
C34 C104 C18 116.4(7) . . ?
C34 C104 H104 121.8 . . ?
C7 C105 H10G 108.6 . . ?
C7 C105 H10H 108.6 . . ?
C7 C105 C107 114.5(13) . . ?
H10G C105 H10H 107.6 . . ?
C107 C105 H10G 108.6 . . ?
C107 C105 H10H 108.6 . . ?
C81 C106 H106 118.5 . . ?
C81 C106 C124 123.1(7) . . ?
C124 C106 H106 118.5 . . ?
C105 C107 H10I 109.5 . . ?
C105 C107 H10J 109.5 . . ?
C105 C107 H10K 109.5 . . ?
H10I C107 H10J 109.5 . . ?
H10I C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
C86 C108 C87 121.4(7) . . ?
C86 C108 C91 118.1(8) . . ?
C91 C108 C87 120.4(8) . . ?
C1 C109 C47 111.2(12) . . ?
C1 C109 H109 124.4 . . ?
C47 C109 H109 124.4 . . ?
C47 C109 H10L 108.2 . . ?
C47 C109 H10M 108.2 . . ?
H10L C109 H10M 107.4 . . ?
C1A C109 C47 116.3(13) . . ?
C1A C109 H10L 108.2 . . ?
C1A C109 H10M 108.2 . . ?
C89 C110 C90 133.6(7) . . ?
C89 C110 C102 122.1(6) . . ?
C102 C110 C90 104.3(6) . . ?
C7 C111 H11D 108.2 . . ?
C7 C111 H11E 108.2 . . ?
H11D C111 H11E 107.4 . . ?
C113 C111 C7 116.3(11) . . ?
C113 C111 H11D 108.2 . . ?
C113 C111 H11E 108.2 . . ?
C71 C112 H112 118.0 . . ?
C71 C112 C116 123.9(7) . . ?
C116 C112 H112 118.0 . . ?
C27 C113 H11F 107.3 . . ?
C27 C113 H11G 107.3 . . ?
C111 C113 C27 119.9(13) . . ?
C111 C113 H113 138.6 . . ?
C111 C113 H11F 107.3 . . ?
C111 C113 H11G 107.3 . . ?
C111 C113 C27A 82.8(13) . . ?
H11F C113 H11G 106.9 . . ?
C27A C113 H113 138.6 . . ?
C30 C114 C34 132.3(7) . . ?
C30 C114 C84 122.1(6) . . ?
C34 C114 C84 105.5(6) . . ?
C99 C115 H11H 109.5 . . ?
C99 C115 H11I 109.5 . . ?
C99 C115 H11J 109.5 . . ?
H11H C115 H11I 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C112 C116 B2 127.7(7) . . ?
C126 C116 C112 114.8(7) . . ?
C126 C116 B2 117.5(6) . . ?
C29 C117 H11K 109.5 . . ?
C29 C117 H11L 109.5 . . ?
C29 C117 H11M 109.5 . . ?
H11K C117 H11L 109.5 . . ?
H11K C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
C42 C118 C26 109.0(6) . . ?
C42 C118 C89 132.0(7) . . ?
C89 C118 C26 119.0(6) . . ?
C32 C120 H120 119.2 . . ?
C52 C120 C32 121.5(7) . . ?
C52 C120 H120 119.2 . . ?
C66 C122 C78 127.7(7) . . ?
C66 C122 C90 122.1(7) . . ?
C90 C122 C78 110.2(6) . . ?
C62 C124 C106 114.6(6) . . ?
C62 C124 B127 118.4(6) . . ?
C106 C124 B127 126.9(7) . . ?
C43 C126 O125 112.5(7) . . ?
C43 C126 C116 123.5(7) . . ?
C116 C126 O125 124.0(7) . . ?
C64 C128 O63B 113.4(11) . . ?
C90 C128 O63B 123.0(11) . . ?
C90 C128 C64 120.7(7) . . ?
C90 C128 O63A 121.5(8) . . ?
O63A C128 C64 116.3(7) . . ?
C26 C129 C102 119.2(7) . . ?
C26 C129 H129 120.4 . . ?
C102 C129 H129 120.4 . . ?
C56 B2 C68 114.5(7) . . ?
C56 B2 C116 114.9(7) . . ?
C68 B2 C116 130.6(6) . . ?
C24 B127 C72 112.7(6) . . ?
C24 B127 C124 114.5(6) . . ?
C124 B127 C72 132.7(6) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C15 C2 H2A 109.5 . . ?
C15 C2 H2B 109.5 . . ?
C15 C2 H2C 109.5 . . ?
C2 C15 H15A 109.3 . . ?
C2 C15 H15B 109.3 . . ?
C2 C15 C31 111.8(14) . . ?
H15A C15 H15B 107.9 . . ?
C31 C15 H15A 109.3 . . ?
C31 C15 H15B 109.3 . . ?
C15 C31 H31A 109.1 . . ?
C15 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C1B C31 C15 112.4(14) . . ?
C1B C31 H31A 109.1 . . ?
C1B C31 H31B 109.1 . . ?
C31 C1B H1BA 109.2 . . ?
C31 C1B H1BB 109.2 . . ?
C31 C1B C1C 112.2(13) . . ?
H1BA C1B H1BB 107.9 . . ?
C1C C1B H1BA 109.2 . . ?
C1C C1B H1BB 109.2 . . ?
C1B C1C H1CA 109.4 . . ?
C1B C1C H1CB 109.4 . . ?
H1CA C1C H1CB 108.0 . . ?
C1D C1C C1B 111.3(14) . . ?
C1D C1C H1CA 109.4 . . ?
C1D C1C H1CB 109.4 . . ?
C1C C1D H1DA 108.8 . . ?
C1C C1D H1DB 108.8 . . ?
H1DA C1D H1DB 107.7 . . ?
C1E C1D C1C 113.9(15) . . ?
C1E C1D H1DA 108.8 . . ?
C1E C1D H1DB 108.8 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O63B C27A C113 83.7(15) . . ?
O63B C27A H27C 114.7 . . ?
O63B C27A H27D 114.7 . . ?
C113 C27A H27C 114.7 . . ?
C113 C27A H27D 114.7 . . ?
H27C C27A H27D 111.8 . . ?
C99 C1F H1FA 109.5 . . ?
C99 C1F H1FB 109.5 . . ?
C99 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C109 C1A H1AA 109.5 . . ?
C109 C1A H1AB 109.5 . . ?
C109 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C27 O63A C128 106.3(14) . . ?

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
O31 C46 C50 C38 178.9(6) . . . . ?
O31 C62 C124 C106 -177.9(7) . . . . ?
O31 C62 C124 B127 1.8(12) . . . . ?
O61 C48 C94 C64 -179.2(7) . . . . ?
O61 C48 C94 C66 1.9(11) . . . . ?
O61 C48 C98 C40 179.0(7) . . . . ?
O61 C48 C98 C92 -1.9(13) . . . . ?
O121 C8 C16 C38 175.8(6) . . . . ?
O121 C8 C16 C42 -2.4(12) . . . . ?
O121 C8 C24 C46 179.5(6) . . . . ?
O121 C8 C24 B127 -3.5(11) . . . . ?
O121 C22 C58 C96 178.6(6) . . . . ?
O121 C22 C72 C9 -180.0(7) . . . . ?
O121 C22 C72 B127 -1.1(12) . . . . ?
O123 C36 C56 C18 -178.8(7) . . . . ?
O123 C36 C56 B2 2.8(11) . . . . ?
O123 C36 C100 C34 -179.9(6) . . . . ?
O123 C36 C100 C44 2.8(12) . . . . ?
O123 C54 C68 C76 -177.6(6) . . . . ?
O123 C54 C68 B2 1.8(11) . . . . ?
O123 C54 C69 C67 179.1(7) . . . . ?
O125 C18 C56 C36 177.4(7) . . . . ?
O125 C18 C56 B2 -4.2(12) . . . . ?
O125 C18 C104 C34 -177.9(7) . . . . ?
C3 C43 C126 O125 -179.1(8) . . . . ?
C3 C43 C126 C116 1.2(16) . . . . ?
C3 C71 C93 C25 23.9(14) . . . . ?
C3 C71 C112 C116 0.5(14) . . . . ?
C4 C17 C83 C85 -1.3(12) . . . . ?
C4 C44 C84 C73 0.4(13) . . . . ?
C4 C44 C84 C114 -178.6(7) . . . . ?
C4 C44 C100 C34 -179.5(7) . . . . ?
C4 C44 C100 C36 -2.1(13) . . . . ?
C5 C86 C108 C87 179.4(7) . . . . ?
C5 C86 C108 C91 2.9(11) . . . . ?
C6 C10 C40 C82 -2.1(14) . . . . ?
C6 C10 C40 C98 178.3(7) . . . . ?
C6 C10 C74 C30 2.1(13) . . . . ?
C6 C10 C74 C92 -178.1(7) . . . . ?
C6 C28 C70 C52 0.1(11) . . . . ?
C6 C32 C120 C52 1.7(11) . . . . ?
C7 C111 C113 C27 -171.7(12) . . . . ?
C7 C111 C113 C27A -126.5(14) . . . . ?
C8 O121 C22 C58 176.6(6) . . . . ?
C8 O121 C22 C72 -3.8(10) . . . . ?
C8 C16 C38 C26 -175.7(6) . . . . ?
C8 C16 C38 C50 6.6(11) . . . . ?
C8 C16 C42 C20 -7.9(14) . . . . ?
C8 C16 C42 C118 176.4(8) . . . . ?
C8 C24 C46 O31 -177.0(7) . . . . ?
C8 C24 C46 C50 3.6(11) . . . . ?
C8 C24 B127 C72 -1.2(10) . . . . ?
C8 C24 B127 C124 177.6(7) . . . . ?
C9 C47 C96 C58 -1.8(14) . . . . ?
C9 C47 C109 C1 91.5(15) . . . . ?
C9 C47 C109 C1A 146.0(18) . . . . ?
C9 C72 B127 C24 -177.9(8) . . . . ?
C9 C72 B127 C124 3.6(15) . . . . ?
C10 C6 C28 C21 -1.4(10) . . . . ?
C10 C6 C28 C70 -179.3(6) . . . . ?
C10 C6 C32 C11 0.8(10) . . . . ?
C10 C6 C32 C120 178.4(6) . . . . ?
C10 C40 C82 C64 179.8(8) . . . . ?
C10 C40 C98 C48 179.6(7) . . . . ?
C10 C40 C98 C92 0.3(9) . . . . ?
C10 C74 C92 C73 179.0(7) . . . . ?
C10 C74 C92 C98 -0.7(9) . . . . ?
C11 C32 C120 C52 179.2(7) . . . . ?
C12 C20 C42 C16 76.0(10) . . . . ?
C12 C20 C42 C118 -109.0(9) . . . . ?
C12 C20 C88 C37 -1.2(11) . . . . ?
C12 C20 C88 C45 -179.0(7) . . . . ?
C14 C37 C88 C20 -0.1(12) . . . . ?
C14 C37 C88 C45 177.7(7) . . . . ?
C16 C8 C24 C46 -0.3(11) . . . . ?
C16 C8 C24 B127 176.6(7) . . . . ?
C16 C38 C50 C46 -3.6(11) . . . . ?
C16 C42 C118 C26 0.0(9) . . . . ?
C16 C42 C118 C89 -179.9(9) . . . . ?
C17 C4 C44 C84 -74.7(10) . . . . ?
C17 C4 C44 C100 104.8(8) . . . . ?
C17 C4 C80 C33 0.2(11) . . . . ?
C17 C4 C80 C75 -179.6(7) . . . . ?
C17 C83 C85 C33 -0.7(13) . . . . ?
C17 C83 C85 C103 179.8(8) . . . . ?
C18 O125 C126 C43 -176.2(8) . . . . ?
C18 O125 C126 C116 3.4(13) . . . . ?
C18 C56 B2 C68 -176.0(7) . . . . ?
C18 C56 B2 C116 5.8(11) . . . . ?
C19 C49 C81 C99 -178.1(9) . . . . ?
C19 C49 C81 C106 1.4(14) . . . . ?
C19 C62 C124 C106 -1.4(12) . . . . ?
C19 C62 C124 B127 178.3(8) . . . . ?
C20 C12 C60 C14 2.9(11) . . . . ?
C20 C42 C118 C26 -175.8(7) . . . . ?
C20 C42 C118 C89 4.3(15) . . . . ?
C21 C28 C70 C52 -177.7(7) . . . . ?
C22 O121 C8 C16 -174.0(6) . . . . ?
C22 O121 C8 C24 6.2(10) . . . . ?
C22 C58 C96 C47 2.1(12) . . . . ?
C22 C72 B127 C24 3.3(11) . . . . ?
C22 C72 B127 C124 -175.1(8) . . . . ?
C23 C91 C108 C86 -4.4(12) . . . . ?
C23 C91 C108 C87 179.1(8) . . . . ?
C24 C8 C16 C38 -4.4(11) . . . . ?
C24 C8 C16 C42 177.4(8) . . . . ?
C24 C46 C50 C38 -1.6(11) . . . . ?
C26 C38 C50 C46 179.1(7) . . . . ?
C28 C6 C10 C40 -101.4(9) . . . . ?
C28 C6 C10 C74 77.4(10) . . . . ?
C28 C6 C32 C11 179.9(7) . . . . ?
C28 C6 C32 C120 -2.5(10) . . . . ?
C29 C53 C55 C13 172.0(12) . . . . ?
C30 C74 C92 C73 -1.1(11) . . . . ?
C30 C74 C92 C98 179.1(7) . . . . ?
C32 C6 C10 C40 77.7(10) . . . . ?
C32 C6 C10 C74 -103.5(9) . . . . ?
C32 C6 C28 C21 179.5(7) . . . . ?
C32 C6 C28 C70 1.7(10) . . . . ?
C35 C12 C20 C42 0.5(10) . . . . ?
C35 C12 C20 C88 -178.8(7) . . . . ?
C35 C12 C60 C14 -178.4(7) . . . . ?
C36 O123 C54 C68 3.5(10) . . . . ?
C36 O123 C54 C69 -176.5(6) . . . . ?
C36 C56 B2 C68 2.4(11) . . . . ?
C36 C56 B2 C116 -175.8(7) . . . . ?
C37 C14 C60 C12 -4.2(11) . . . . ?
C38 C16 C42 C20 173.8(7) . . . . ?
C38 C16 C42 C118 -1.9(9) . . . . ?
C38 C26 C118 C42 1.7(9) . . . . ?
C38 C26 C118 C89 -178.3(7) . . . . ?
C38 C26 C129 C102 -177.8(8) . . . . ?
C39 C5 C86 C78 -177.4(7) . . . . ?
C39 C5 C86 C108 -0.3(11) . . . . ?
C39 C23 C91 C108 3.1(14) . . . . ?
C40 C10 C74 C30 -178.9(7) . . . . ?
C40 C10 C74 C92 0.9(9) . . . . ?
C41 C52 C70 C28 178.2(7) . . . . ?
C41 C52 C120 C32 -179.1(7) . . . . ?
C42 C16 C38 C26 2.9(9) . . . . ?
C42 C16 C38 C50 -174.8(7) . . . . ?
C42 C20 C88 C37 179.4(7) . . . . ?
C42 C20 C88 C45 1.6(11) . . . . ?
C43 C3 C71 C93 177.7(9) . . . . ?
C43 C3 C71 C112 0.3(14) . . . . ?
C44 C4 C17 C51 4.6(11) . . . . ?
C44 C4 C17 C83 -175.7(7) . . . . ?
C44 C4 C80 C33 177.4(7) . . . . ?
C44 C4 C80 C75 -2.5(10) . . . . ?
C44 C84 C114 C30 178.6(7) . . . . ?
C44 C84 C114 C34 -3.1(8) . . . . ?
C46 O31 C62 C19 -178.7(7) . . . . ?
C46 O31 C62 C124 -1.8(11) . . . . ?
C46 C24 B127 C72 175.8(7) . . . . ?
C46 C24 B127 C124 -5.5(10) . . . . ?
C47 C9 C72 C22 0.8(13) . . . . ?
C47 C9 C72 B127 -178.0(9) . . . . ?
C48 O61 C95 C13 169.3(7) . . . . ?
C49 C19 C62 O31 177.9(8) . . . . ?
C49 C19 C62 C124 1.1(14) . . . . ?
C49 C81 C99 C115 58.1(14) . . . . ?
C49 C81 C99 C1F -11(2) . . . . ?
C49 C81 C106 C124 -1.8(13) . . . . ?
C51 C17 C83 C85 178.4(9) . . . . ?
C54 O123 C36 C56 -5.9(10) . . . . ?
C54 O123 C36 C100 174.2(6) . . . . ?
C54 C68 C76 C65 -2.1(11) . . . . ?
C54 C68 B2 C56 -4.5(10) . . . . ?
C54 C68 B2 C116 173.3(8) . . . . ?
C55 C13 C95 O61 61.9(11) . . . . ?
C56 C18 C104 C34 1.6(12) . . . . ?
C56 C36 C100 C34 0.2(11) . . . . ?
C56 C36 C100 C44 -177.1(7) . . . . ?
C57 C23 C39 C5 -177.0(9) . . . . ?
C57 C23 C91 C108 179.7(9) . . . . ?
C58 C22 C72 C9 -0.5(12) . . . . ?
C58 C22 C72 B127 178.4(8) . . . . ?
C60 C12 C20 C42 179.3(6) . . . . ?
C60 C12 C20 C88 -0.1(10) . . . . ?
C60 C14 C37 C88 2.8(12) . . . . ?
C62 O31 C46 C24 -2.3(11) . . . . ?
C62 O31 C46 C50 177.2(6) . . . . ?
C62 C19 C49 C81 -1.0(15) . . . . ?
C62 C124 B127 C24 1.8(11) . . . . ?
C62 C124 B127 C72 -179.8(8) . . . . ?
C64 C128 O63A C27 -102.7(11) . . . . ?
C65 C67 C69 C54 -1.0(12) . . . . ?
C67 C65 C76 C68 0.4(12) . . . . ?
C67 C65 C77 C97 101.6(10) . . . . ?
C68 C54 C69 C67 -0.9(12) . . . . ?
C69 C54 C68 C76 2.3(11) . . . . ?
C69 C54 C68 B2 -178.2(7) . . . . ?
C70 C52 C120 C32 0.1(11) . . . . ?
C71 C3 C43 C126 -1.1(15) . . . . ?
C71 C112 C116 C126 -0.3(13) . . . . ?
C71 C112 C116 B2 -179.0(8) . . . . ?
C72 C9 C47 C96 0.2(15) . . . . ?
C72 C9 C47 C109 175.7(9) . . . . ?
C72 C22 C58 C96 -1.0(12) . . . . ?
C73 C84 C114 C30 -0.5(11) . . . . ?
C73 C84 C114 C34 177.9(6) . . . . ?
C73 C92 C98 C40 -179.4(8) . . . . ?
C73 C92 C98 C48 1.4(15) . . . . ?
C74 C10 C40 C82 178.9(8) . . . . ?
C74 C10 C40 C98 -0.7(9) . . . . ?
C74 C30 C114 C34 -176.9(7) . . . . ?
C74 C30 C114 C84 1.0(11) . . . . ?
C74 C92 C98 C40 0.3(8) . . . . ?
C74 C92 C98 C48 -178.9(8) . . . . ?
C76 C65 C67 C69 1.2(12) . . . . ?
C76 C65 C77 C97 -74.9(10) . . . . ?
C76 C68 B2 C56 174.9(7) . . . . ?
C76 C68 B2 C116 -7.3(14) . . . . ?
C77 C65 C67 C69 -175.4(8) . . . . ?
C77 C65 C76 C68 177.1(7) . . . . ?
C78 C86 C108 C87 -3.5(11) . . . . ?
C78 C86 C108 C91 -179.9(7) . . . . ?
C78 C102 C110 C89 -177.8(9) . . . . ?
C78 C102 C110 C90 2.1(10) . . . . ?
C78 C102 C129 C26 177.7(9) . . . . ?
C79 C14 C37 C88 -178.4(7) . . . . ?
C79 C14 C60 C12 177.0(7) . . . . ?
C80 C4 C17 C51 -178.2(8) . . . . ?
C80 C4 C17 C83 1.5(11) . . . . ?
C80 C4 C44 C84 108.1(9) . . . . ?
C80 C4 C44 C100 -72.4(10) . . . . ?
C80 C33 C85 C83 2.5(13) . . . . ?
C80 C33 C85 C103 -178.0(8) . . . . ?
C81 C106 C124 C62 1.8(12) . . . . ?
C81 C106 C124 B127 -177.9(8) . . . . ?
C82 C40 C98 C48 -0.1(12) . . . . ?
C82 C40 C98 C92 -179.4(7) . . . . ?
C82 C64 C94 C48 0.3(12) . . . . ?
C82 C64 C94 C66 179.2(8) . . . . ?
C82 C64 C128 O63B -20(2) . . . . ?
C82 C64 C128 C90 178.5(8) . . . . ?
C82 C64 C128 O63A 12.3(15) . . . . ?
C84 C44 C100 C34 0.1(8) . . . . ?
C84 C44 C100 C36 177.5(8) . . . . ?
C84 C73 C92 C74 1.7(11) . . . . ?
C84 C73 C92 C98 -178.7(8) . . . . ?
C85 C33 C80 C4 -2.3(12) . . . . ?
C85 C33 C80 C75 177.5(8) . . . . ?
C86 C5 C39 C23 -1.1(13) . . . . ?
C86 C78 C102 C110 175.5(8) . . . . ?
C86 C78 C102 C129 -3.5(15) . . . . ?
C86 C78 C122 C66 3.8(14) . . . . ?
C86 C78 C122 C90 -176.8(8) . . . . ?
C88 C20 C42 C16 -104.6(9) . . . . ?
C88 C20 C42 C118 70.4(10) . . . . ?
C90 C128 O63A C27 91.3(13) . . . . ?
C91 C23 C39 C5 -0.3(14) . . . . ?
C92 C73 C84 C44 -179.7(8) . . . . ?
C92 C73 C84 C114 -0.9(11) . . . . ?
C93 C71 C112 C116 -177.0(8) . . . . ?
C94 C48 C98 C40 0.9(12) . . . . ?
C94 C48 C98 C92 180.0(8) . . . . ?
C94 C64 C82 C40 0.5(12) . . . . ?
C94 C64 C128 O63B 159.9(17) . . . . ?
C94 C64 C128 C90 -1.7(12) . . . . ?
C94 C64 C128 O63A -167.8(12) . . . . ?
C94 C66 C122 C78 -179.1(8) . . . . ?
C94 C66 C122 C90 1.5(12) . . . . ?
C95 O61 C48 C94 -91.1(8) . . . . ?
C95 O61 C48 C98 90.7(9) . . . . ?
C95 C13 C55 C53 -172.2(10) . . . . ?
C96 C47 C109 C1 -93.1(16) . . . . ?
C96 C47 C109 C1A -39(2) . . . . ?
C98 C40 C82 C64 -0.6(12) . . . . ?
C98 C48 C94 C64 -1.0(12) . . . . ?
C98 C48 C94 C66 -179.9(7) . . . . ?
C99 C81 C106 C124 177.6(8) . . . . ?
C100 C34 C104 C18 -0.2(12) . . . . ?
C100 C34 C114 C30 -178.9(8) . . . . ?
C100 C34 C114 C84 3.0(8) . . . . ?
C100 C36 C56 C18 1.1(11) . . . . ?
C100 C36 C56 B2 -177.3(7) . . . . ?
C100 C44 C84 C73 -179.2(7) . . . . ?
C100 C44 C84 C114 1.9(8) . . . . ?
C101 C5 C39 C23 178.9(9) . . . . ?
C101 C5 C86 C78 2.6(11) . . . . ?
C101 C5 C86 C108 179.7(7) . . . . ?
C102 C78 C86 C5 -78.5(11) . . . . ?
C102 C78 C86 C108 104.3(10) . . . . ?
C102 C78 C122 C66 -178.9(8) . . . . ?
C102 C78 C122 C90 0.5(10) . . . . ?
C104 C18 C56 C36 -2.0(12) . . . . ?
C104 C18 C56 B2 176.4(8) . . . . ?
C104 C34 C100 C36 -0.6(11) . . . . ?
C104 C34 C100 C44 177.3(7) . . . . ?
C104 C34 C114 C30 1.9(14) . . . . ?
C104 C34 C114 C84 -176.2(8) . . . . ?
C105 C7 C111 C113 -65.5(18) . . . . ?
C106 C81 C99 C115 -121.4(11) . . . . ?
C106 C81 C99 C1F 169.7(19) . . . . ?
C106 C124 B127 C24 -178.6(7) . . . . ?
C106 C124 B127 C72 -0.1(14) . . . . ?
C109 C47 C96 C58 -177.3(9) . . . . ?
C110 C89 C118 C26 -4.5(13) . . . . ?
C110 C89 C118 C42 175.4(9) . . . . ?
C110 C90 C122 C66 -179.7(8) . . . . ?
C110 C90 C122 C78 0.8(10) . . . . ?
C110 C90 C128 O63B 19(2) . . . . ?
C110 C90 C128 C64 178.4(9) . . . . ?
C110 C90 C128 O63A -16.2(18) . . . . ?
C110 C102 C129 C26 -1.3(12) . . . . ?
C111 C7 C105 C107 178.7(10) . . . . ?
C111 C113 C27A O63B -144.8(15) . . . . ?
C112 C71 C93 C25 -158.7(9) . . . . ?
C112 C116 C126 O125 179.8(8) . . . . ?
C112 C116 C126 C43 -0.5(14) . . . . ?
C112 C116 B2 C56 175.5(8) . . . . ?
C112 C116 B2 C68 -2.3(14) . . . . ?
C113 C27 O63A C128 177.4(9) . . . . ?
C114 C30 C74 C10 179.6(8) . . . . ?
C114 C30 C74 C92 -0.2(11) . . . . ?
C114 C34 C100 C36 -179.8(6) . . . . ?
C114 C34 C100 C44 -2.0(8) . . . . ?
C114 C34 C104 C18 178.8(7) . . . . ?
C117 C29 C53 C55 -52.9(17) . . . . ?
C118 C26 C38 C16 -2.8(9) . . . . ?
C118 C26 C38 C50 174.8(8) . . . . ?
C118 C26 C129 C102 -1.7(12) . . . . ?
C118 C89 C110 C90 -178.3(9) . . . . ?
C118 C89 C110 C102 1.6(14) . . . . ?
C120 C52 C70 C28 -1.0(11) . . . . ?
C122 C66 C94 C48 179.6(7) . . . . ?
C122 C66 C94 C64 0.7(12) . . . . ?
C122 C78 C86 C5 98.3(9) . . . . ?
C122 C78 C86 C108 -78.9(10) . . . . ?
C122 C78 C102 C110 -1.7(10) . . . . ?
C122 C78 C102 C129 179.3(8) . . . . ?
C122 C90 C110 C89 178.2(10) . . . . ?
C122 C90 C110 C102 -1.7(9) . . . . ?
C122 C90 C128 O63B -156(2) . . . . ?
C122 C90 C128 C64 3.9(13) . . . . ?
C122 C90 C128 O63A 169.3(12) . . . . ?
C126 O125 C18 C56 -0.5(12) . . . . ?
C126 O125 C18 C104 178.9(7) . . . . ?
C126 C116 B2 C56 -3.1(11) . . . . ?
C126 C116 B2 C68 179.1(8) . . . . ?
C128 O63B C27A C113 178.0(15) . . . . ?
C128 C64 C82 C40 -179.6(8) . . . . ?
C128 C64 C94 C48 -179.6(7) . . . . ?
C128 C64 C94 C66 -0.7(12) . . . . ?
C128 C90 C110 C89 3.1(18) . . . . ?
C128 C90 C110 C102 -176.8(9) . . . . ?
C128 C90 C122 C66 -3.9(13) . . . . ?
C128 C90 C122 C78 176.6(8) . . . . ?
C129 C26 C38 C16 173.6(9) . . . . ?
C129 C26 C38 C50 -8.7(15) . . . . ?
C129 C26 C118 C42 -175.2(8) . . . . ?
C129 C26 C118 C89 4.7(12) . . . . ?
C129 C102 C110 C89 1.4(13) . . . . ?
C129 C102 C110 C90 -178.7(7) . . . . ?
B2 C68 C76 C65 178.5(8) . . . . ?
B2 C116 C126 O125 -1.3(13) . . . . ?
B2 C116 C126 C43 178.3(9) . . . . ?
B127 C24 C46 O31 5.9(11) . . . . ?
B127 C24 C46 C50 -173.5(7) . . . . ?
C2 C15 C31 C1B 173(4) . . . . ?
C15 C31 C1B C1C -178(5) . . . . ?
C31 C1B C1C C1D 168(3) . . . . ?
C1B C1C C1D C1E 169(3) . . . . ?
C27A O63B C128 C64 112.3(16) . . . . ?
C27A O63B C128 C90 -87(2) . . . . ?
O63A C27 C113 C111 69.0(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
