# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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 
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data_szt20221228_0m
_database_code_depnum_ccdc_archive 'CCDC 2248470'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C H2 Cl2), C62 H46'
_chemical_formula_sum            'C62.50 H47 Cl'
_chemical_formula_weight         833.45
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 '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                   14.1114(8)
_cell_length_b                   17.2949(10)
_cell_length_c                   19.1195(11)
_cell_angle_alpha                92.959(2)
_cell_angle_beta                 105.254(2)
_cell_angle_gamma                90.553(2)
_cell_volume                     4494.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      72.925
_cell_measurement_theta_min      4.521
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1382 before and 0.0994 after correction. The Ratio of minimum to maximum transmission is 0.8211. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.496
_exptl_crystal_size_min          0.374
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93144
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.204
_diffrn_reflns_theta_min         2.399
_diffrn_ambient_temperature      104.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16269
_reflns_number_total             17143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         17143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.1218
_refine_ls_restrained_S_all      1.152
_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)+(0.1216P)²+16.6797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3018
_refine_ls_wR_factor_ref         0.3038
_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.a Secondary CH2 refined with riding coordinates:
 C03G(H0AA,HA)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00J(H00J), C00T(H00T), C00Z(H00Z), C013(H013),
 C016(H016), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F), C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02F),
 C02C(H02D), C02D(H02E), C02E(H02H), C02G(H02G), C02H(H02J), C02I(H02I),
 C02J(H02L), C02K(H02K), C02L(H02M), C02M(H02P), C02N(H02N), C02O(H02O),
 C02R(H02R), C02W(H02W), C02Y(H02Y), C034(H034), C035(H035), C03A(H03J),
 C03B(H03K), C03E(H03Z)
2.c Idealised Me refined as rotating group:
 C01X(H01E,H01I,H01J), C024(H02A,H02B,H02C), C02V(H02Q,H02S,H02T), C030(H03A,
 H03B,H03C), C032(H03R,H03S,H03T), C033(H03U,H03V,H03W), C036(H03X,H03Y,H),
 C037(H03D,H03E,H03F), C038(H03G,H03H,H03I), C03H(H03L,H03M,H03N), C03I(H03O,
 H03P,H03Q), C03J(H03,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl01 Cl -0.22376(15) 0.77340(9) 0.19796(9) 0.0663(5) Uani 1 1 d . . . . .
Cl02 Cl -0.31819(19) 0.69667(13) 0.05864(10) 0.0889(7) Uani 1 1 d . . . . .
C003 C 0.7324(3) 0.89061(19) 0.4703(2) 0.0185(7) Uani 1 1 d . . . . .
C004 C 0.0445(3) 0.7062(2) 0.5147(2) 0.0177(7) Uani 1 1 d . . . . .
C005 C 0.0925(3) 0.66449(19) 0.4673(2) 0.0179(7) Uani 1 1 d . . . . .
C006 C 0.6971(3) 0.8927(2) 0.5952(2) 0.0197(7) Uani 1 1 d . . . . .
C007 C 0.2362(3) 0.4678(2) 0.5559(2) 0.0216(8) Uani 1 1 d . . . . .
C008 C 0.0425(3) 0.8464(2) 0.6295(2) 0.0234(8) Uani 1 1 d . . . . .
H008 H 0.061398 0.867417 0.590128 0.028 Uiso 1 1 calc R . . . .
C009 C 0.1989(3) 0.6082(2) 0.5738(2) 0.0184(7) Uani 1 1 d . . . . .
C00A C 0.7443(3) 1.0309(2) 0.5815(2) 0.0213(8) Uani 1 1 d . . . . .
C00B C 0.7505(3) 0.7775(2) 0.7616(2) 0.0198(7) Uani 1 1 d . . . . .
C00C C 0.2244(3) 0.5374(2) 0.6020(2) 0.0212(8) Uani 1 1 d . . . . .
C00D C 0.7478(3) 0.9165(2) 0.7499(2) 0.0199(7) Uani 1 1 d . . . . .
C00E C -0.0456(3) 0.7394(2) 0.4848(2) 0.0200(7) Uani 1 1 d . . . . .
H00E H -0.078059 0.766989 0.515629 0.024 Uiso 1 1 calc R . . . .
C00F C 0.5869(3) 0.7888(2) 0.6112(2) 0.0191(7) Uani 1 1 d . . . . .
C00G C 0.5839(3) 0.8294(2) 0.4872(2) 0.0190(7) Uani 1 1 d . . . . .
C00H C 0.0932(3) 0.7145(2) 0.5921(2) 0.0191(7) Uani 1 1 d . . . . .
C00I C 0.5411(3) 0.8247(2) 0.4107(2) 0.0203(7) Uani 1 1 d . . . . .
C00J C 0.6729(3) 1.0483(2) 0.5196(2) 0.0210(8) Uani 1 1 d . . . . .
H00J H 0.611660 1.020786 0.506937 0.025 Uiso 1 1 calc R . . . .
C00K C 0.7287(3) 0.9656(2) 0.6261(2) 0.0201(7) Uani 1 1 d . . . . .
C00L C 0.2374(3) 0.59854(19) 0.4502(2) 0.0181(7) Uani 1 1 d . . . . .
C00M C 0.2524(3) 0.7354(2) 0.7458(2) 0.0227(8) Uani 1 1 d . . . . .
C00N C 0.0611(3) 0.6224(2) 0.2631(2) 0.0203(7) Uani 1 1 d . . . . .
C00O C 0.5455(3) 0.7378(2) 0.6567(2) 0.0210(8) Uani 1 1 d . . . . .
C00P C 0.1724(3) 0.6691(2) 0.6209(2) 0.0189(7) Uani 1 1 d . . . . .
C00Q C 0.6686(3) 0.8354(2) 0.6407(2) 0.0192(7) Uani 1 1 d . . . . .
C00R C 0.7771(3) 0.9293(2) 0.8270(2) 0.0235(8) Uani 1 1 d . . . . .
C00S C 0.6899(3) 0.8837(2) 0.3930(2) 0.0211(8) Uani 1 1 d . . . . .
C00T C 0.8331(3) 1.0732(2) 0.6002(2) 0.0218(8) Uani 1 1 d . . . . .
H00T H 0.882617 1.061837 0.642470 0.026 Uiso 1 1 calc R . . . .
C00U C 0.7420(3) 0.9812(2) 0.7039(2) 0.0216(8) Uani 1 1 d . . . . .
C00V C 0.5363(3) 0.7918(2) 0.5348(2) 0.0211(8) Uani 1 1 d . . . . .
C00W C 0.1791(3) 0.6236(2) 0.4968(2) 0.0185(7) Uani 1 1 d . . . . .
C00X C 0.1038(3) 0.6290(2) 0.3436(2) 0.0193(7) Uani 1 1 d . . . . .
C00Y C 0.2333(3) 0.5275(2) 0.6784(2) 0.0218(8) Uani 1 1 d . . . . .
C00Z C 0.7486(3) 0.9067(2) 0.3467(2) 0.0249(8) Uani 1 1 d . . . . .
H00Z H 0.720872 0.905103 0.295672 0.030 Uiso 1 1 calc R . . . .
C010 C 0.0524(3) 0.6634(2) 0.3901(2) 0.0191(7) Uani 1 1 d . . . . .
C011 C 0.1993(3) 0.6013(2) 0.3732(2) 0.0182(7) Uani 1 1 d . . . . .
C012 C 0.0509(3) 0.7679(2) 0.6398(2) 0.0208(7) Uani 1 1 d . . . . .
C013 C 0.2607(3) 0.8099(2) 0.7195(2) 0.0237(8) Uani 1 1 d . . . . .
H013 H 0.244546 0.815471 0.668567 0.028 Uiso 1 1 calc R . . . .
C014 C 0.7235(3) 0.8411(2) 0.7180(2) 0.0195(7) Uani 1 1 d . . . . .
C015 C 0.6733(3) 0.8705(2) 0.5170(2) 0.0183(7) Uani 1 1 d . . . . .
C016 C 0.8321(3) 0.9149(2) 0.4968(2) 0.0207(7) Uani 1 1 d . . . . .
H016 H 0.861538 0.918209 0.547632 0.025 Uiso 1 1 calc R . . . .
C017 C 0.2224(3) 0.6680(2) 0.6986(2) 0.0202(7) Uani 1 1 d . . . . .
C018 C 0.7503(3) 0.7004(2) 0.7313(2) 0.0217(8) Uani 1 1 d . . . . .
H018 H 0.731318 0.691443 0.680034 0.026 Uiso 1 1 calc R . . . .
C019 C 0.5931(3) 0.8551(2) 0.3643(2) 0.0229(8) Uani 1 1 d . . . . .
C01A C -0.0421(3) 0.6967(2) 0.3630(2) 0.0226(8) Uani 1 1 d . . . . .
H01A H -0.072188 0.693858 0.312256 0.027 Uiso 1 1 calc R . . . .
C01B C 0.2912(3) 0.8735(3) 0.7651(2) 0.0303(9) Uani 1 1 d . . . . .
H01B H 0.297249 0.922366 0.746035 0.036 Uiso 1 1 calc R . . . .
C01C C 0.5295(3) 0.6586(2) 0.6379(2) 0.0252(8) Uani 1 1 d . . . . .
H01C H 0.541843 0.637513 0.594332 0.030 Uiso 1 1 calc R . . . .
C01D C 0.7765(3) 0.6391(2) 0.7740(2) 0.0286(9) Uani 1 1 d . . . . .
H01D H 0.777040 0.588379 0.752464 0.034 Uiso 1 1 calc R . . . .
C01E C 0.2395(3) 0.5954(2) 0.7271(2) 0.0218(8) Uani 1 1 d . . . . .
C01F C -0.0195(3) 0.5445(2) 0.1553(2) 0.0288(9) Uani 1 1 d . . . . .
H01F H -0.048951 0.496606 0.133284 0.035 Uiso 1 1 calc R . . . .
C01G C 0.1639(3) 0.4435(2) 0.4948(2) 0.0242(8) Uani 1 1 d . . . . .
H01G H 0.104864 0.471477 0.481634 0.029 Uiso 1 1 calc R . . . .
C01H C 0.3364(3) 0.5742(2) 0.4777(2) 0.0212(8) Uani 1 1 d . . . . .
H01H H 0.363473 0.572680 0.528674 0.025 Uiso 1 1 calc R . . . .
C01I C 0.7912(3) 0.8659(2) 0.8715(2) 0.0254(8) Uani 1 1 d . . . . .
C01J C 0.2627(3) 0.5872(2) 0.8041(2) 0.0259(8) Uani 1 1 d . . . . .
C01K C 0.5236(3) 0.7675(2) 0.7193(2) 0.0253(8) Uani 1 1 d . . . . .
H01K H 0.530906 0.821608 0.731372 0.030 Uiso 1 1 calc R . . . .
C01L C 0.0191(3) 0.7374(2) 0.6967(2) 0.0250(8) Uani 1 1 d . . . . .
H01L H 0.022085 0.683321 0.703161 0.030 Uiso 1 1 calc R . . . .
C01M C -0.0893(3) 0.7325(2) 0.4091(2) 0.0236(8) Uani 1 1 d . . . . .
H01M H -0.152453 0.753006 0.390068 0.028 Uiso 1 1 calc R . . . .
C01N C 0.3991(3) 0.7576(2) 0.4292(2) 0.0252(8) Uani 1 1 d . . . . .
H01N H 0.335019 0.735451 0.410379 0.030 Uiso 1 1 calc R . . . .
C01O C 0.2599(3) 0.5762(2) 0.3274(2) 0.0257(8) Uani 1 1 d . . . . .
H01O H 0.234472 0.575480 0.276118 0.031 Uiso 1 1 calc R . . . .
C01P C 0.2791(3) 0.6536(3) 0.8514(2) 0.0278(9) Uani 1 1 d . . . . .
C01Q C 0.2799(3) 0.7279(2) 0.8227(2) 0.0265(8) Uani 1 1 d . . . . .
C01R C 0.3925(3) 0.5532(2) 0.4320(2) 0.0254(8) Uani 1 1 d . . . . .
H01R H 0.458471 0.538270 0.451351 0.031 Uiso 1 1 calc R . . . .
C01S C 0.2621(4) 0.3367(2) 0.4714(2) 0.0293(9) Uani 1 1 d . . . . .
H01S H 0.270675 0.292547 0.442281 0.035 Uiso 1 1 calc R . . . .
C01T C 0.6900(3) 1.1060(2) 0.4755(2) 0.0256(8) Uani 1 1 d . . . . .
H01T H 0.641215 1.116676 0.432630 0.031 Uiso 1 1 calc R . . . .
C01U C 0.3086(4) 0.7953(3) 0.8689(2) 0.0332(10) Uani 1 1 d . . . . .
H01U H 0.324479 0.791217 0.919970 0.040 Uiso 1 1 calc R . . . .
C01V C 0.4445(3) 0.7567(2) 0.5042(2) 0.0232(8) Uani 1 1 d . . . . .
H01V H 0.411782 0.731531 0.534596 0.028 Uiso 1 1 calc R . . . .
C01W C 0.7544(3) 1.0551(2) 0.7363(2) 0.0246(8) Uani 1 1 d . . . . .
H01W H 0.748919 1.098364 0.706906 0.030 Uiso 1 1 calc R . . . .
C01X C 0.0083(4) 0.4844(2) 0.2758(2) 0.0318(10) Uani 1 1 d . . . . .
H01E H 0.072251 0.459979 0.291398 0.048 Uiso 1 1 calc GR . . . .
H01I H -0.040307 0.446485 0.246987 0.048 Uiso 1 1 calc GR . . . .
H01J H -0.012440 0.503198 0.318580 0.048 Uiso 1 1 calc GR . . . .
C01Y C 0.8867(3) 0.9337(2) 0.4507(2) 0.0250(8) Uani 1 1 d . . . . .
H01Y H 0.953904 0.948656 0.469681 0.030 Uiso 1 1 calc R . . . .
C01Z C 0.8496(3) 1.1321(2) 0.5573(2) 0.0248(8) Uani 1 1 d . . . . .
H01Z H 0.909496 1.161502 0.571132 0.030 Uiso 1 1 calc R . . . .
C020 C 0.3234(3) 0.4252(2) 0.5751(2) 0.0251(8) Uani 1 1 d . . . . .
H020 H 0.374220 0.441401 0.616892 0.030 Uiso 1 1 calc R . . . .
C021 C 0.7831(3) 0.7897(2) 0.8390(2) 0.0247(8) Uani 1 1 d . . . . .
C022 C 0.7887(3) 1.0073(2) 0.8566(2) 0.0279(9) Uani 1 1 d . . . . .
H022 H 0.805932 1.017327 0.907801 0.034 Uiso 1 1 calc R . . . .
C023 C 0.0167(3) 0.5515(2) 0.2304(2) 0.0256(8) Uani 1 1 d . . . . .
C024 C 0.5109(4) 0.9974(3) 0.3057(3) 0.0375(11) Uani 1 1 d . . . . .
H02A H 0.485509 0.984472 0.346793 0.056 Uiso 1 1 calc GR . . . .
H02B H 0.470729 1.037492 0.278747 0.056 Uiso 1 1 calc GR . . . .
H02C H 0.579080 1.016480 0.323756 0.056 Uiso 1 1 calc GR . . . .
C025 C 0.8065(4) 0.7246(3) 0.8821(2) 0.0329(10) Uani 1 1 d . . . . .
H025 H 0.824906 0.732064 0.933537 0.040 Uiso 1 1 calc R . . . .
C026 C 0.4452(3) 0.7896(2) 0.3833(2) 0.0258(8) Uani 1 1 d . . . . .
H026 H 0.413724 0.788750 0.332771 0.031 Uiso 1 1 calc R . . . .
C027 C 0.3533(3) 0.5534(3) 0.3562(2) 0.0292(9) Uani 1 1 d . . . . .
H027 H 0.392571 0.537503 0.324891 0.035 Uiso 1 1 calc R . . . .
C028 C -0.0232(3) 0.8639(3) 0.7338(3) 0.0327(10) Uani 1 1 d . . . . .
H028 H -0.047864 0.896958 0.765853 0.039 Uiso 1 1 calc R . . . .
C029 C 0.2391(3) 0.4550(2) 0.7077(3) 0.0287(9) Uani 1 1 d . . . . .
H029 H 0.232617 0.409684 0.676399 0.034 Uiso 1 1 calc R . . . .
C02A C 0.0064(3) 0.8948(2) 0.6765(2) 0.0281(9) Uani 1 1 d . . . . .
H02F H 0.001983 0.948813 0.669717 0.034 Uiso 1 1 calc R . . . .
C02B C 0.0669(3) 0.6841(2) 0.2201(2) 0.0273(9) Uani 1 1 d . . . . .
C02C C 0.7751(3) 1.0674(2) 0.8123(2) 0.0286(9) Uani 1 1 d . . . . .
H02D H 0.779755 1.118863 0.833053 0.034 Uiso 1 1 calc R . . . .
C02D C 0.8440(3) 0.9311(2) 0.3749(2) 0.0280(9) Uani 1 1 d . . . . .
H02E H 0.881925 0.946357 0.343335 0.034 Uiso 1 1 calc R . . . .
C02E C 0.3352(3) 0.3598(2) 0.5334(2) 0.0290(9) Uani 1 1 d . . . . .
H02H H 0.393317 0.330744 0.547175 0.035 Uiso 1 1 calc R . . . .
C02F C 0.5456(3) 0.8571(3) 0.2846(2) 0.0283(9) Uani 1 1 d . . . . .
C02G C 0.7790(3) 1.1478(2) 0.4947(2) 0.0272(9) Uani 1 1 d . . . . .
H02G H 0.790987 1.186913 0.464808 0.033 Uiso 1 1 calc R . . . .
C02H C 0.1759(3) 0.3786(2) 0.4520(2) 0.0267(8) Uani 1 1 d . . . . .
H02J H 0.125623 0.362859 0.409782 0.032 Uiso 1 1 calc R . . . .
C02I C 0.4772(3) 0.6411(3) 0.7468(3) 0.0337(10) Uani 1 1 d . . . . .
H02I H 0.455185 0.608090 0.777789 0.040 Uiso 1 1 calc R . . . .
C02J C 0.3141(4) 0.8664(3) 0.8416(3) 0.0382(11) Uani 1 1 d . . . . .
H02L H 0.333159 0.910975 0.873633 0.046 Uiso 1 1 calc R . . . .
C02K C 0.4911(3) 0.7190(3) 0.7647(2) 0.0316(9) Uani 1 1 d . . . . .
H02K H 0.478543 0.740038 0.808181 0.038 Uiso 1 1 calc R . . . .
C02L C 0.2659(3) 0.5105(3) 0.8294(2) 0.0319(9) Uani 1 1 d . . . . .
H02M H 0.276144 0.503496 0.879804 0.038 Uiso 1 1 calc R . . . .
C02M C -0.0167(3) 0.7857(3) 0.7437(2) 0.0311(9) Uani 1 1 d . . . . .
H02P H -0.036618 0.764779 0.782718 0.037 Uiso 1 1 calc R . . . .
C02N C 0.4956(3) 0.6107(2) 0.6827(2) 0.0288(9) Uani 1 1 d . . . . .
H02N H 0.484910 0.556970 0.669598 0.035 Uiso 1 1 calc R . . . .
C02O C 0.8029(4) 0.6515(3) 0.8509(3) 0.0376(11) Uani 1 1 d . . . . .
H02O H 0.818184 0.608664 0.880750 0.045 Uiso 1 1 calc R . . . .
C02P C 0.5072(3) 0.9271(3) 0.2570(2) 0.0305(9) Uani 1 1 d . . . . .
C02Q C 0.8159(4) 0.8815(2) 0.9525(2) 0.0303(9) Uani 1 1 d . . . . .
C02R C 0.0294(4) 0.6745(3) 0.1450(2) 0.0321(10) Uani 1 1 d . . . . .
H02R H 0.033622 0.716659 0.115878 0.038 Uiso 1 1 calc R . . . .
C02S C 0.2948(4) 0.6449(3) 0.9308(2) 0.0353(10) Uani 1 1 d . . . . .
C02T C -0.0142(3) 0.6048(3) 0.1113(2) 0.0303(9) Uani 1 1 d . . . . .
C02U C 0.9149(4) 0.8909(3) 0.9928(3) 0.0370(11) Uani 1 1 d . . . . .
C02V C 0.1153(5) 0.7596(3) 0.2536(3) 0.0420(12) Uani 1 1 d . . . . .
H02Q H 0.079737 0.782011 0.287131 0.063 Uiso 1 1 calc GR . . . .
H02S H 0.114329 0.795436 0.215314 0.063 Uiso 1 1 calc GR . . . .
H02T H 0.183460 0.750837 0.280171 0.063 Uiso 1 1 calc GR . . . .
C02W C 0.2544(4) 0.4476(3) 0.7820(3) 0.0340(10) Uani 1 1 d . . . . .
H02W H 0.256835 0.397295 0.800047 0.041 Uiso 1 1 calc R . . . .
C02X C 0.7390(5) 0.8911(3) 0.9860(3) 0.0429(12) Uani 1 1 d . . . . .
C02Y C 0.4655(4) 0.9289(4) 0.1826(3) 0.0448(13) Uani 1 1 d . . . . .
H02Y H 0.441248 0.976350 0.162834 0.054 Uiso 1 1 calc R . . . .
C02Z C 0.5386(4) 0.7898(3) 0.2392(3) 0.0435(12) Uani 1 1 d . . . . .
C030 C 0.9971(4) 0.8811(3) 0.9570(3) 0.0449(12) Uani 1 1 d . . . . .
H03A H 0.986168 0.833033 0.926262 0.067 Uiso 1 1 calc GR . . . .
H03B H 1.059578 0.878840 0.994286 0.067 Uiso 1 1 calc GR . . . .
H03C H 0.999166 0.925129 0.927095 0.067 Uiso 1 1 calc GR . . . .
C031 C 0.3852(4) 0.6199(3) 0.9742(3) 0.0453(12) Uani 1 1 d . . . . .
C032 C 0.1187(4) 0.6862(4) 0.9158(3) 0.0488(13) Uani 1 1 d . . . . .
H03R H 0.128317 0.737201 0.898269 0.073 Uiso 1 1 calc GR . . . .
H03S H 0.071480 0.689912 0.945245 0.073 Uiso 1 1 calc GR . . . .
H03T H 0.093417 0.649267 0.874216 0.073 Uiso 1 1 calc GR . . . .
C033 C -0.0552(5) 0.5964(3) 0.0301(3) 0.0441(12) Uani 1 1 d . . . . .
H03U H -0.007383 0.570749 0.008281 0.066 Uiso 1 1 calc GR . . . .
H03V H -0.068536 0.647812 0.010837 0.066 Uiso 1 1 calc GR . . . .
H03W H -0.116326 0.565349 0.018223 0.066 Uiso 1 1 calc GR . . . .
C034 C 0.3948(5) 0.6071(4) 1.0469(3) 0.0567(16) Uani 1 1 d . . . . .
H034 H 0.455599 0.590104 1.076054 0.068 Uiso 1 1 calc R . . . .
C035 C 0.9347(5) 0.9113(3) 1.0664(3) 0.0552(17) Uani 1 1 d . . . . .
H035 H 1.001201 0.915488 1.094448 0.066 Uiso 1 1 calc R . . . .
C036 C 0.4707(4) 0.6050(4) 0.9428(3) 0.0489(13) Uani 1 1 d . . . . .
H03X H 0.452878 0.563552 0.904421 0.073 Uiso 1 1 calc GR . . . .
H03Y H 0.527093 0.589314 0.981118 0.073 Uiso 1 1 calc GR . . . .
H H 0.487990 0.652300 0.922458 0.073 Uiso 1 1 calc GR . . . .
C037 C 0.6342(5) 0.8780(4) 0.9442(3) 0.0512(14) Uani 1 1 d . . . . .
H03D H 0.620006 0.909010 0.901373 0.077 Uiso 1 1 calc GR . . . .
H03E H 0.591204 0.893352 0.975044 0.077 Uiso 1 1 calc GR . . . .
H03F H 0.622548 0.823010 0.928840 0.077 Uiso 1 1 calc GR . . . .
C038 C 0.5783(5) 0.7132(3) 0.2693(3) 0.0571(17) Uani 1 1 d . . . . .
H03G H 0.646852 0.720869 0.297631 0.086 Uiso 1 1 calc GR . . . .
H03H H 0.574834 0.674956 0.228981 0.086 Uiso 1 1 calc GR . . . .
H03I H 0.538942 0.694607 0.300490 0.086 Uiso 1 1 calc GR . . . .
C039 C 0.2161(4) 0.6587(3) 0.9616(3) 0.0444(12) Uani 1 1 d . . . . .
C03A C 0.4947(5) 0.7937(4) 0.1655(3) 0.0593(17) Uani 1 1 d . . . . .
H03J H 0.489659 0.748285 0.134538 0.071 Uiso 1 1 calc R . . . .
C03B C 0.7616(6) 0.9144(3) 1.0596(3) 0.0557(16) Uani 1 1 d . . . . .
H03K H 0.709916 0.922550 1.082368 0.067 Uiso 1 1 calc R . . . .
C03C C 0.8598(7) 0.9260(4) 1.1007(3) 0.065(2) Uani 1 1 d . . . . .
C03D C 0.4582(5) 0.8624(5) 0.1360(3) 0.0617(19) Uani 1 1 d . . . . .
C03E C 0.2298(5) 0.6459(4) 1.0349(3) 0.0596(17) Uani 1 1 d . . . . .
H03Z H 0.177309 0.656233 1.056300 0.071 Uiso 1 1 calc R . . . .
C03F C 0.3163(6) 0.6190(4) 1.0778(3) 0.0615(18) Uani 1 1 d . . . . .
C03G C -0.2068(5) 0.7293(4) 0.1170(4) 0.0623(17) Uani 1 1 d . . . . .
H0AA H -0.175233 0.767062 0.092519 0.075 Uiso 1 1 calc R . . . .
HA H -0.162452 0.685055 0.128805 0.075 Uiso 1 1 calc R . . . .
C03H C 0.8827(9) 0.9550(6) 1.1799(4) 0.105(4) Uani 1 1 d . . . . .
H03L H 0.953933 0.961556 1.199632 0.158 Uiso 1 1 calc GR . . . .
H03M H 0.857407 0.917425 1.207545 0.158 Uiso 1 1 calc GR . . . .
H03N H 0.851384 1.004897 1.183493 0.158 Uiso 1 1 calc GR . . . .
C03I C 0.4072(7) 0.8646(7) 0.0558(4) 0.098(3) Uani 1 1 d . . . . .
H03O H 0.339219 0.845366 0.046760 0.147 Uiso 1 1 calc GR . . . .
H03P H 0.441916 0.831872 0.027771 0.147 Uiso 1 1 calc GR . . . .
H03Q H 0.407343 0.918003 0.041001 0.147 Uiso 1 1 calc GR . . . .
C03J C 0.3281(8) 0.6052(6) 1.1574(4) 0.095(3) Uani 1 1 d . . . . .
H03 H 0.393619 0.585319 1.178426 0.143 Uiso 1 1 calc GR . . . .
HB H 0.278116 0.567354 1.161696 0.143 Uiso 1 1 calc GR . . . .
HC H 0.320127 0.654064 1.183307 0.143 Uiso 1 1 calc GR . . . .


_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
Cl01 C03G 1.764(7) . ?
Cl02 C03G 1.741(8) . ?
C003 C00S 1.439(5) . ?
C003 C015 1.425(5) . ?
C003 C016 1.416(5) . ?
C004 C005 1.437(5) . ?
C004 C00E 1.391(5) . ?
C004 C00H 1.458(5) . ?
C005 C00W 1.416(5) . ?
C005 C010 1.434(5) . ?
C006 C00K 1.382(5) . ?
C006 C00Q 1.473(5) . ?
C006 C015 1.473(5) . ?
C007 C00C 1.492(5) . ?
C007 C01G 1.377(6) . ?
C007 C020 1.414(6) . ?
C008 C012 1.384(6) . ?
C008 C02A 1.393(6) . ?
C009 C00C 1.376(5) . ?
C009 C00P 1.464(5) . ?
C009 C00W 1.464(5) . ?
C00A C00J 1.387(6) . ?
C00A C00K 1.498(5) . ?
C00A C00T 1.398(6) . ?
C00B C014 1.409(5) . ?
C00B C018 1.426(5) . ?
C00B C021 1.432(5) . ?
C00C C00Y 1.453(6) . ?
C00D C00R 1.427(6) . ?
C00D C00U 1.448(5) . ?
C00D C014 1.410(5) . ?
C00E C01M 1.415(6) . ?
C00F C00O 1.487(5) . ?
C00F C00Q 1.375(5) . ?
C00F C00V 1.452(5) . ?
C00G C00I 1.427(5) . ?
C00G C00V 1.440(5) . ?
C00G C015 1.410(5) . ?
C00H C00P 1.380(5) . ?
C00H C012 1.499(5) . ?
C00I C019 1.409(6) . ?
C00I C026 1.433(6) . ?
C00J C01T 1.396(6) . ?
C00K C00U 1.460(5) . ?
C00L C00W 1.419(5) . ?
C00L C011 1.432(5) . ?
C00L C01H 1.433(5) . ?
C00M C013 1.423(6) . ?
C00M C017 1.425(5) . ?
C00M C01Q 1.432(6) . ?
C00N C00X 1.496(5) . ?
C00N C023 1.409(5) . ?
C00N C02B 1.394(6) . ?
C00O C01C 1.399(6) . ?
C00O C01K 1.388(6) . ?
C00P C017 1.469(5) . ?
C00Q C014 1.475(5) . ?
C00R C01I 1.407(6) . ?
C00R C022 1.428(6) . ?
C00S C00Z 1.430(6) . ?
C00S C019 1.405(6) . ?
C00T C01Z 1.395(6) . ?
C00U C01W 1.381(5) . ?
C00V C01V 1.392(5) . ?
C00X C010 1.402(5) . ?
C00X C011 1.416(5) . ?
C00Y C01E 1.447(5) . ?
C00Y C029 1.394(5) . ?
C00Z C02D 1.365(6) . ?
C010 C01A 1.436(5) . ?
C011 C01O 1.432(5) . ?
C012 C01L 1.406(6) . ?
C013 C01B 1.359(6) . ?
C016 C01Y 1.362(6) . ?
C017 C01E 1.393(5) . ?
C018 C01D 1.366(6) . ?
C019 C02F 1.496(5) . ?
C01A C01M 1.365(6) . ?
C01B C02J 1.424(7) . ?
C01C C02N 1.389(6) . ?
C01D C02O 1.423(6) . ?
C01E C01J 1.436(6) . ?
C01F C023 1.390(6) . ?
C01F C02T 1.386(6) . ?
C01G C02H 1.393(6) . ?
C01H C01R 1.364(6) . ?
C01I C021 1.419(6) . ?
C01I C02Q 1.504(5) . ?
C01J C01P 1.404(6) . ?
C01J C02L 1.433(6) . ?
C01K C02K 1.394(6) . ?
C01L C02M 1.389(6) . ?
C01N C01V 1.410(6) . ?
C01N C026 1.358(6) . ?
C01O C027 1.359(6) . ?
C01P C01Q 1.424(6) . ?
C01P C02S 1.490(6) . ?
C01Q C01U 1.414(6) . ?
C01R C027 1.409(6) . ?
C01S C02E 1.388(7) . ?
C01S C02H 1.395(6) . ?
C01T C02G 1.395(6) . ?
C01U C02J 1.369(7) . ?
C01W C02C 1.410(6) . ?
C01X C023 1.506(6) . ?
C01Y C02D 1.415(6) . ?
C01Z C02G 1.382(6) . ?
C020 C02E 1.387(6) . ?
C021 C025 1.420(6) . ?
C022 C02C 1.357(6) . ?
C024 C02P 1.483(7) . ?
C025 C02O 1.364(6) . ?
C028 C02A 1.399(7) . ?
C028 C02M 1.376(7) . ?
C029 C02W 1.392(6) . ?
C02B C02R 1.395(6) . ?
C02B C02V 1.499(6) . ?
C02F C02P 1.403(6) . ?
C02F C02Z 1.402(6) . ?
C02I C02K 1.373(7) . ?
C02I C02N 1.397(7) . ?
C02L C02W 1.359(7) . ?
C02P C02Y 1.391(7) . ?
C02Q C02U 1.410(7) . ?
C02Q C02X 1.405(7) . ?
C02R C02T 1.394(6) . ?
C02S C031 1.412(8) . ?
C02S C039 1.405(7) . ?
C02T C033 1.507(6) . ?
C02U C030 1.501(8) . ?
C02U C035 1.387(7) . ?
C02X C037 1.493(9) . ?
C02X C03B 1.395(7) . ?
C02Y C03D 1.405(9) . ?
C02Z C038 1.524(8) . ?
C02Z C03A 1.388(7) . ?
C031 C034 1.391(7) . ?
C031 C036 1.501(8) . ?
C032 C039 1.518(9) . ?
C034 C03F 1.398(10) . ?
C035 C03C 1.402(11) . ?
C039 C03E 1.394(8) . ?
C03A C03D 1.386(10) . ?
C03B C03C 1.409(11) . ?
C03C C03H 1.520(8) . ?
C03D C03I 1.516(8) . ?
C03E C03F 1.379(11) . ?
C03F C03J 1.518(8) . ?

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
C015 C003 C00S 118.7(3) . . ?
C016 C003 C00S 118.6(3) . . ?
C016 C003 C015 122.6(3) . . ?
C005 C004 C00H 118.9(3) . . ?
C00E C004 C005 118.9(3) . . ?
C00E C004 C00H 122.2(3) . . ?
C00W C005 C004 120.0(3) . . ?
C00W C005 C010 119.8(3) . . ?
C010 C005 C004 120.2(3) . . ?
C00K C006 C00Q 118.5(3) . . ?
C00K C006 C015 125.2(3) . . ?
C00Q C006 C015 115.5(3) . . ?
C01G C007 C00C 121.6(4) . . ?
C01G C007 C020 118.7(4) . . ?
C020 C007 C00C 119.6(4) . . ?
C012 C008 C02A 120.4(4) . . ?
C00C C009 C00P 118.2(3) . . ?
C00C C009 C00W 124.6(3) . . ?
C00W C009 C00P 116.2(3) . . ?
C00J C00A C00K 120.8(3) . . ?
C00J C00A C00T 118.9(4) . . ?
C00T C00A C00K 120.3(4) . . ?
C014 C00B C018 122.2(4) . . ?
C014 C00B C021 119.9(3) . . ?
C018 C00B C021 117.8(3) . . ?
C009 C00C C007 122.6(4) . . ?
C009 C00C C00Y 119.5(3) . . ?
C00Y C00C C007 117.7(3) . . ?
C00R C00D C00U 120.0(3) . . ?
C014 C00D C00R 120.3(3) . . ?
C014 C00D C00U 119.6(3) . . ?
C004 C00E C01M 120.8(3) . . ?
C00Q C00F C00O 121.5(4) . . ?
C00Q C00F C00V 119.8(3) . . ?
C00V C00F C00O 118.6(3) . . ?
C00I C00G C00V 120.3(3) . . ?
C015 C00G C00I 120.3(3) . . ?
C015 C00G C00V 119.4(3) . . ?
C004 C00H C012 118.9(3) . . ?
C00P C00H C004 119.6(3) . . ?
C00P C00H C012 121.3(3) . . ?
C00G C00I C026 118.5(4) . . ?
C019 C00I C00G 119.7(3) . . ?
C019 C00I C026 121.8(4) . . ?
C00A C00J C01T 120.7(4) . . ?
C006 C00K C00A 122.0(3) . . ?
C006 C00K C00U 119.4(3) . . ?
C00U C00K C00A 118.5(3) . . ?
C00W C00L C011 119.7(3) . . ?
C00W C00L C01H 122.1(3) . . ?
C011 C00L C01H 118.1(3) . . ?
C013 C00M C017 122.5(4) . . ?
C013 C00M C01Q 118.1(4) . . ?
C017 C00M C01Q 119.3(4) . . ?
C023 C00N C00X 118.8(3) . . ?
C02B C00N C00X 121.3(3) . . ?
C02B C00N C023 119.9(4) . . ?
C01C C00O C00F 120.6(4) . . ?
C01K C00O C00F 120.7(3) . . ?
C01K C00O C01C 118.7(4) . . ?
C009 C00P C017 116.0(3) . . ?
C00H C00P C009 118.6(3) . . ?
C00H C00P C017 124.5(3) . . ?
C006 C00Q C014 115.5(3) . . ?
C00F C00Q C006 118.6(3) . . ?
C00F C00Q C014 125.3(3) . . ?
C00D C00R C022 118.2(4) . . ?
C01I C00R C00D 120.0(3) . . ?
C01I C00R C022 121.8(4) . . ?
C00Z C00S C003 118.2(4) . . ?
C019 C00S C003 120.5(4) . . ?
C019 C00S C00Z 121.3(4) . . ?
C01Z C00T C00A 120.6(4) . . ?
C00D C00U C00K 118.9(3) . . ?
C01W C00U C00D 118.3(4) . . ?
C01W C00U C00K 122.8(3) . . ?
C00G C00V C00F 119.4(3) . . ?
C01V C00V C00F 122.7(4) . . ?
C01V C00V C00G 117.9(4) . . ?
C005 C00W C009 116.1(3) . . ?
C005 C00W C00L 118.7(3) . . ?
C00L C00W C009 125.1(3) . . ?
C010 C00X C00N 121.6(3) . . ?
C010 C00X C011 119.3(3) . . ?
C011 C00X C00N 119.1(3) . . ?
C01E C00Y C00C 119.1(3) . . ?
C029 C00Y C00C 122.8(4) . . ?
C029 C00Y C01E 118.1(4) . . ?
C02D C00Z C00S 120.9(4) . . ?
C005 C010 C01A 117.8(3) . . ?
C00X C010 C005 120.3(3) . . ?
C00X C010 C01A 121.9(4) . . ?
C00X C011 C00L 120.2(3) . . ?
C00X C011 C01O 121.1(4) . . ?
C01O C011 C00L 118.7(3) . . ?
C008 C012 C00H 122.0(4) . . ?
C008 C012 C01L 118.9(4) . . ?
C01L C012 C00H 119.1(3) . . ?
C01B C013 C00M 121.9(4) . . ?
C00B C014 C00D 118.7(3) . . ?
C00B C014 C00Q 124.9(3) . . ?
C00D C014 C00Q 116.3(3) . . ?
C003 C015 C006 124.4(3) . . ?
C00G C015 C003 119.1(3) . . ?
C00G C015 C006 116.5(3) . . ?
C01Y C016 C003 121.2(4) . . ?
C00M C017 C00P 124.6(3) . . ?
C01E C017 C00M 118.9(4) . . ?
C01E C017 C00P 116.5(3) . . ?
C01D C018 C00B 121.8(4) . . ?
C00I C019 C02F 120.2(4) . . ?
C00S C019 C00I 119.8(4) . . ?
C00S C019 C02F 120.0(4) . . ?
C01M C01A C010 120.9(4) . . ?
C013 C01B C02J 119.7(4) . . ?
C02N C01C C00O 120.2(4) . . ?
C018 C01D C02O 119.6(4) . . ?
C017 C01E C00Y 119.5(4) . . ?
C017 C01E C01J 120.7(4) . . ?
C01J C01E C00Y 119.8(3) . . ?
C02T C01F C023 122.6(4) . . ?
C007 C01G C02H 121.1(4) . . ?
C01R C01H C00L 121.1(4) . . ?
C00R C01I C021 119.2(4) . . ?
C00R C01I C02Q 118.6(4) . . ?
C021 C01I C02Q 122.2(4) . . ?
C01P C01J C01E 119.5(4) . . ?
C01P C01J C02L 122.5(4) . . ?
C02L C01J C01E 118.0(4) . . ?
C00O C01K C02K 120.9(4) . . ?
C02M C01L C012 120.6(4) . . ?
C01A C01M C00E 121.0(4) . . ?
C026 C01N C01V 121.3(4) . . ?
C027 C01O C011 120.9(4) . . ?
C01J C01P C01Q 119.4(4) . . ?
C01J C01P C02S 119.2(4) . . ?
C01Q C01P C02S 121.4(4) . . ?
C01P C01Q C00M 120.1(4) . . ?
C01U C01Q C00M 118.7(4) . . ?
C01U C01Q C01P 121.2(4) . . ?
C01H C01R C027 120.4(4) . . ?
C02E C01S C02H 119.9(4) . . ?
C02G C01T C00J 119.8(4) . . ?
C02J C01U C01Q 121.5(4) . . ?
C00V C01V C01N 121.4(4) . . ?
C00U C01W C02C 121.0(4) . . ?
C016 C01Y C02D 120.5(4) . . ?
C02G C01Z C00T 120.1(4) . . ?
C02E C020 C007 120.4(4) . . ?
C01I C021 C00B 120.0(4) . . ?
C01I C021 C025 120.9(4) . . ?
C025 C021 C00B 119.1(4) . . ?
C02C C022 C00R 120.5(4) . . ?
C00N C023 C01X 120.9(4) . . ?
C01F C023 C00N 118.7(4) . . ?
C01F C023 C01X 120.4(4) . . ?
C02O C025 C021 121.1(4) . . ?
C01N C026 C00I 120.3(4) . . ?
C01O C027 C01R 120.8(4) . . ?
C02M C028 C02A 120.0(4) . . ?
C02W C029 C00Y 121.3(4) . . ?
C008 C02A C028 120.0(4) . . ?
C00N C02B C02R 119.3(4) . . ?
C00N C02B C02V 120.8(4) . . ?
C02R C02B C02V 119.8(4) . . ?
C022 C02C C01W 121.5(4) . . ?
C00Z C02D C01Y 120.3(4) . . ?
C020 C02E C01S 120.0(4) . . ?
C02P C02F C019 118.6(4) . . ?
C02Z C02F C019 120.3(4) . . ?
C02Z C02F C02P 121.2(4) . . ?
C01Z C02G C01T 119.9(4) . . ?
C01G C02H C01S 119.8(4) . . ?
C02K C02I C02N 119.5(4) . . ?
C01U C02J C01B 119.9(4) . . ?
C02I C02K C01K 120.3(4) . . ?
C02W C02L C01J 120.6(4) . . ?
C028 C02M C01L 120.0(4) . . ?
C01C C02N C02I 120.4(4) . . ?
C025 C02O C01D 120.4(4) . . ?
C02F C02P C024 121.0(4) . . ?
C02Y C02P C024 120.9(4) . . ?
C02Y C02P C02F 118.1(5) . . ?
C02U C02Q C01I 119.8(4) . . ?
C02X C02Q C01I 119.0(4) . . ?
C02X C02Q C02U 121.1(4) . . ?
C02T C02R C02B 121.8(4) . . ?
C031 C02S C01P 121.3(4) . . ?
C039 C02S C01P 118.7(5) . . ?
C039 C02S C031 119.9(5) . . ?
C01F C02T C02R 117.6(4) . . ?
C01F C02T C033 121.8(4) . . ?
C02R C02T C033 120.6(4) . . ?
C02Q C02U C030 121.2(4) . . ?
C035 C02U C02Q 118.3(5) . . ?
C035 C02U C030 120.5(5) . . ?
C02L C02W C029 121.7(4) . . ?
C02Q C02X C037 121.3(4) . . ?
C03B C02X C02Q 118.9(6) . . ?
C03B C02X C037 119.7(5) . . ?
C02P C02Y C03D 121.7(5) . . ?
C02F C02Z C038 121.3(4) . . ?
C03A C02Z C02F 118.9(5) . . ?
C03A C02Z C038 119.8(5) . . ?
C02S C031 C036 121.1(4) . . ?
C034 C031 C02S 119.7(6) . . ?
C034 C031 C036 119.2(5) . . ?
C031 C034 C03F 120.9(6) . . ?
C02U C035 C03C 122.1(6) . . ?
C02S C039 C032 120.6(5) . . ?
C03E C039 C02S 118.2(6) . . ?
C03E C039 C032 121.2(5) . . ?
C03D C03A C02Z 121.6(6) . . ?
C02X C03B C03C 121.0(6) . . ?
C035 C03C C03B 118.4(5) . . ?
C035 C03C C03H 121.5(8) . . ?
C03B C03C C03H 120.1(8) . . ?
C02Y C03D C03I 120.7(7) . . ?
C03A C03D C02Y 118.5(5) . . ?
C03A C03D C03I 120.7(7) . . ?
C03F C03E C039 122.9(6) . . ?
C034 C03F C03J 120.3(7) . . ?
C03E C03F C034 118.4(5) . . ?
C03E C03F C03J 121.3(7) . . ?
Cl02 C03G Cl01 111.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.211 0.910 0.964 12.2 2.4 ?
2 0.326 0.442 0.072 21.9 2.8 ?
3 0.500 0.000 0.000 23.4 1.7 ?
4 0.458 0.461 0.750 9.5 1.4 ?
5 0.542 0.539 0.250 9.5 1.4 ?
6 0.674 0.558 0.928 21.9 2.8 ?
7 0.789 0.090 0.036 12.2 2.4 ?


_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_1
_database_code_depnum_ccdc_archive 'CCDC 2248473'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H102, 4(C7 H8)'
_chemical_formula_sum            'C138 H134'
_chemical_formula_weight         1792.44
_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 0.0181 0.0091 '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'

_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                   15.4947(8)
_cell_length_b                   17.9161(9)
_cell_length_c                   19.1436(10)
_cell_angle_alpha                86.013(3)
_cell_angle_beta                 86.561(3)
_cell_angle_gamma                73.993(3)
_cell_volume                     5091.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.72
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.7990.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83077
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.857
_diffrn_reflns_theta_max         66.857
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_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                15600
_reflns_number_total             17695
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1300
_refine_ls_number_reflns         17695
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+3.8495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1568
_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
 C03O-C03R \\sim C2-C3
 with sigma of 0.02
 C03O-C03S \\sim C2-C4
 with sigma of 0.02
 C03R-C03U \\sim C3-C03V
 with sigma of 0.04
 C03P-C03R \\sim C5-C3
 with sigma of 0.02
 C03P-C03U \\sim C5-C03V
 with sigma of 0.02
 C03P-C03T \\sim C5-C6
 with sigma of 0.04
 C03Q-C03R \\sim C1-C3
 with sigma of 0.02
 C03P-C03Q \\sim C5-C1
 with sigma of 0.04
 C03S-C03T \\sim C4-C6
 with sigma of 0.02
 C03R-C03S \\sim C3-C4
 with sigma of 0.04
 C03T-C03U \\sim C6-C03V
 with sigma of 0.02
 C03S-C03U \\sim C4-C03V
 with sigma of 0.04
 C03O-C03P \\sim C2-C5
 with sigma of 0.04
 C03O-C03Q \\sim C2-C1
 with sigma of 0.04
 C03O-C03T \\sim C2-C6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C03V) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03T) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03O) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C03S) \\sim Ueq,
Uanis(C03U) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C03Q(0.5) H14(0.5) HS(0.5) HT(0.5) C03R(0.5) C03O(0.5) H15(0.5)
 C03S(0.5) H16(0.5) C03T(0.5) H17(0.5) C03U(0.5) H18(0.5) C03P(0.5) H19(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C5(0.5) H5A(0.5) C03V(0.5) H20(0.5) C6(0.5)
 H6A(0.5) C4(0.5) H4A(0.5) C2(0.5) H2A(0.5) C3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C01G(H01A,H01C), C01N(H01D,H01E), C01Q(H01F,H01G), C01Z(H01H,
 H01J), C021(H02A,H02B), C023(H02C,H02D), C024(H02E,H02F), C028(H02G,H02H),
 C02D(H02J,H02K), C02F(H02O,H02P), C02H(H02R,H02S), C02M(H02Y,H), C02O(H02,HC),
 C02P(H1,HD), C02R(H3,HE), C02Y(H8,HN), C031(H03A,H03B)
5.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C00D(H00D), C00E(H00E), C00H(H00H), C00N(H00N), C00R(H00R),
 C00T(H00T), C014(H014), C017(H017), C01B(H01B), C01I(H01I), C01K(H01K),
 C01L(H01L), C01M(H01M), C01P(H01P), C01R(H01R), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C020(H020), C022(H022), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02I), C02G(H02Q), C02I(H02T), C02L(H02X), C02Q(H2), C02X(H9),
  C030(H030), C032(H032), C033(H033), C038(H038), C039(H039), C03A(H03Y),
 C03C(H03R), C03D(H03Z), C03F(H03), C03H(H11), C03I(H03S), C03J(H12),
 C03K(H03T), C03M(H03U), C03O(H15), C03S(H16), C03T(H17), C03U(H18), C03P(H19),
 C5(H5A), C03V(H20), C6(H6A), C4(H4A), C2(H2A)
5.c Fitted hexagon refined as free rotating group:
 C03R(C03O,C03S,C03T,C03U,C03P), C5(C03V,C6,C4,C2,C3)
5.d Idealised Me refined as rotating group:
 C02E(H02L,H02M,H02N), C02J(H02U,H02V,H02W), C02N(H02Z,HA,HB), C02S(H4,HF,HG),
 C02T(H5,HH,HI), C02U(H6,HJ,HK), C02W(H7,HL,HM), C02Z(H10,HO,HP), C034(H03C,
 H03D,H03E), C035(H03F,H03G,H03H), C037(H03I,H03J,H03K), C03E(H03L,H03M,H03N),
 C03G(H03O,H03P,H03Q), C03L(H13,HQ,HR), C03N(H03V,H03W,H03X), C03Q(H14,HS,HT),
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C001 C 0.23917(12) 0.43733(10) 0.30409(9) 0.0203(4) Uani 1 1 d . . . . .
C002 C 0.13531(11) 0.43771(10) 0.21179(9) 0.0192(3) Uani 1 1 d . . . . .
C003 C 0.43042(12) 0.61105(10) 0.51321(9) 0.0211(4) Uani 1 1 d . . . . .
H003 H 0.448986 0.634400 0.550590 0.025 Uiso 1 1 calc R U . . .
C004 C 0.28246(12) 0.35807(10) 0.29419(9) 0.0209(4) Uani 1 1 d . . . . .
C005 C 0.17591(11) 0.25179(10) 0.00243(9) 0.0196(4) Uani 1 1 d . . . . .
C006 C 0.19159(11) 0.32772(10) -0.00406(9) 0.0196(4) Uani 1 1 d . . . . .
C007 C 0.18661(11) 0.37068(10) 0.05931(9) 0.0198(4) Uani 1 1 d . . . . .
C008 C 0.17211(11) 0.21446(10) 0.06879(9) 0.0199(4) Uani 1 1 d . . . . .
C009 C 0.18790(11) 0.33140(10) 0.12391(9) 0.0192(4) Uani 1 1 d . . . . .
C00A C 0.20437(12) 0.59251(10) 0.58073(9) 0.0210(4) Uani 1 1 d . . . . .
C00B C 0.27075(12) 0.48471(10) 0.35068(9) 0.0202(4) Uani 1 1 d . . . . .
C00C C 0.19963(12) 0.53797(10) 0.39130(9) 0.0205(4) Uani 1 1 d . . . . .
C00D C 0.48849(12) 0.58802(11) 0.45763(9) 0.0230(4) Uani 1 1 d . . . . .
H00D H 0.546093 0.597260 0.455987 0.028 Uiso 1 1 calc R U . . .
C00E C 0.05504(12) 0.47578(10) 0.17790(9) 0.0210(4) Uani 1 1 d . . . . .
H00E H 0.038010 0.452977 0.139467 0.025 Uiso 1 1 calc R U . . .
C00F C 0.31640(12) 0.56555(10) 0.45877(9) 0.0207(4) Uani 1 1 d . . . . .
C00G C 0.34085(11) 0.76489(10) 0.68987(9) 0.0216(4) Uani 1 1 d . . . . .
C00H C 0.20597(12) 0.35865(11) -0.07046(9) 0.0222(4) Uani 1 1 d . . . . .
H00H H 0.217239 0.408292 -0.075621 0.027 Uiso 1 1 calc R U . . .
C00I C 0.20603(11) 0.24627(10) 0.12703(9) 0.0199(4) Uani 1 1 d . . . . .
C00J C 0.16310(11) 0.21530(10) -0.05903(9) 0.0211(4) Uani 1 1 d . . . . .
C00K C 0.29675(12) 0.23962(10) 0.22937(9) 0.0219(4) Uani 1 1 d . . . . .
C00L C 0.31657(11) 0.65213(10) 0.76154(9) 0.0203(4) Uani 1 1 d . . . . .
C00M C 0.11732(12) 0.51487(10) 0.01522(9) 0.0223(4) Uani 1 1 d . . . . .
H00A H 0.109704 0.499770 -0.032321 0.027 Uiso 1 1 calc R U . . .
H00B H 0.060920 0.517212 0.043255 0.027 Uiso 1 1 calc R U . . .
C00N C 0.18116(12) 0.24969(11) -0.12588(9) 0.0234(4) Uani 1 1 d . . . . .
H00N H 0.177068 0.224756 -0.167273 0.028 Uiso 1 1 calc R U . . .
C00O C 0.15858(11) 0.47260(10) 0.27054(9) 0.0196(4) Uani 1 1 d . . . . .
C00P C 0.09993(12) 0.54417(10) 0.29487(9) 0.0205(4) Uani 1 1 d . . . . .
C00Q C 0.22824(12) 0.55773(10) 0.45779(9) 0.0209(4) Uani 1 1 d . . . . .
C00R C 0.39125(13) 0.86109(11) 0.74802(10) 0.0268(4) Uani 1 1 d . . . . .
H00R H 0.404733 0.909848 0.745212 0.032 Uiso 1 1 calc R U . . .
C00S C 0.34456(11) 0.72042(10) 0.75610(9) 0.0204(4) Uani 1 1 d . . . . .
C00T C 0.46435(12) 0.55071(11) 0.40257(9) 0.0226(4) Uani 1 1 d . . . . .
H00T H 0.506616 0.533947 0.364964 0.027 Uiso 1 1 calc R U . . .
C00U C 0.19219(11) 0.36494(10) 0.19122(9) 0.0196(4) Uani 1 1 d . . . . .
C00V C 0.25608(11) 0.32123(10) 0.23830(9) 0.0201(4) Uani 1 1 d . . . . .
C00W C 0.37480(11) 0.62355(11) 0.88010(9) 0.0226(4) Uani 1 1 d . . . . .
C00X C 0.19161(12) 0.61324(10) 0.70934(9) 0.0208(4) Uani 1 1 d . . . . .
C00Y C 0.33833(11) 0.59983(11) 0.82098(9) 0.0211(4) Uani 1 1 d . . . . .
C00Z C 0.11882(12) 0.57145(11) 0.36145(9) 0.0217(4) Uani 1 1 d . . . . .
C010 C 0.28142(12) 0.62030(10) 0.57461(9) 0.0203(4) Uani 1 1 d . . . . .
C011 C 0.29730(11) 0.66314(10) 0.63284(9) 0.0203(4) Uani 1 1 d . . . . .
C012 C 0.51819(13) 0.70462(11) 0.94714(10) 0.0262(4) Uani 1 1 d . . . . .
C013 C 0.34211(12) 0.60073(10) 0.51631(9) 0.0207(4) Uani 1 1 d . . . . .
C014 C 0.00178(12) 0.54507(11) 0.19996(9) 0.0238(4) Uani 1 1 d . . . . .
H014 H -0.050818 0.570728 0.175575 0.029 Uiso 1 1 calc R U . . .
C015 C 0.35753(12) 0.49021(10) 0.35089(9) 0.0211(4) Uani 1 1 d . . . . .
C016 C 0.13476(12) 0.15043(10) 0.07678(9) 0.0218(4) Uani 1 1 d . . . . .
C017 C 0.02355(12) 0.57909(11) 0.25825(9) 0.0240(4) Uani 1 1 d . . . . .
H017 H -0.015052 0.627043 0.272728 0.029 Uiso 1 1 calc R U . . .
C018 C 0.17584(12) 0.56295(10) 0.52133(9) 0.0215(4) Uani 1 1 d . . . . .
C019 C 0.26516(12) 0.20220(10) 0.17465(9) 0.0211(4) Uani 1 1 d . . . . .
C01A C 0.38895(11) 0.69810(11) 0.87846(9) 0.0225(4) Uani 1 1 d . . . . .
C01B C 0.11121(12) 0.12022(11) 0.14360(9) 0.0252(4) Uani 1 1 d . . . . .
H01B H 0.121508 0.143122 0.184497 0.030 Uiso 1 1 calc R U . . .
C01C C 0.42509(12) 0.72314(11) 0.94110(9) 0.0246(4) Uani 1 1 d . . . . .
C01D C 0.38030(12) 0.53795(10) 0.40213(9) 0.0208(4) Uani 1 1 d . . . . .
C01E C 0.15460(12) 0.59356(11) 0.64682(9) 0.0219(4) Uani 1 1 d . . . . .
C01F C 0.32214(11) 0.73148(10) 0.62675(9) 0.0210(4) Uani 1 1 d . . . . .
C01G C 0.19512(12) 0.45284(10) 0.04936(9) 0.0207(4) Uani 1 1 d . . . . .
H01A H 0.250697 0.451432 0.020519 0.025 Uiso 1 1 calc R U . . .
H01C H 0.203267 0.470190 0.095901 0.025 Uiso 1 1 calc R U . . .
C01H C 0.13437(12) 0.14714(11) -0.05202(9) 0.0228(4) Uani 1 1 d . . . . .
C01I C 0.33220(12) 0.52179(11) 0.82246(9) 0.0240(4) Uani 1 1 d . . . . .
H01I H 0.307681 0.505148 0.783982 0.029 Uiso 1 1 calc R U . . .
C01J C 0.26895(12) 0.63706(10) 0.70250(9) 0.0202(4) Uani 1 1 d . . . . .
C01K C 0.36387(12) 0.83422(11) 0.68787(10) 0.0255(4) Uani 1 1 d . . . . .
H01K H 0.361187 0.864523 0.644907 0.031 Uiso 1 1 calc R U . . .
C01L C 0.20428(12) 0.31818(11) -0.13076(9) 0.0238(4) Uani 1 1 d . . . . .
H01L H 0.219448 0.338846 -0.175399 0.029 Uiso 1 1 calc R U . . .
C01M C 0.09725(12) 0.53598(11) 0.52949(9) 0.0252(4) Uani 1 1 d . . . . .
H01M H 0.077599 0.515572 0.490752 0.030 Uiso 1 1 calc R U . . .
C01N C 0.31078(13) 0.11685(11) 0.16603(10) 0.0252(4) Uani 1 1 d . . . . .
H01D H 0.273951 0.095096 0.136873 0.030 Uiso 1 1 calc R U . . .
H01E H 0.315004 0.088603 0.212569 0.030 Uiso 1 1 calc R U . . .
C01O C 0.09302(15) 0.03608(12) -0.23494(10) 0.0304(4) Uani 1 1 d . . . . .
C01P C 0.36003(13) 0.19914(11) 0.27609(10) 0.0265(4) Uani 1 1 d . . . . .
H01P H 0.386425 0.145105 0.271291 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.13501(12) 0.61984(11) 0.77705(9) 0.0226(4) Uani 1 1 d . . . . .
H01F H 0.172523 0.621319 0.816737 0.027 Uiso 1 1 calc R U . . .
H01G H 0.111312 0.573858 0.785210 0.027 Uiso 1 1 calc R U . . .
C01R C 0.34925(12) 0.31294(11) 0.33944(9) 0.0256(4) Uani 1 1 d . . . . .
H01R H 0.368170 0.336860 0.376266 0.031 Uiso 1 1 calc R U . . .
C01S C 0.11647(12) 0.11648(11) 0.01536(9) 0.0239(4) Uani 1 1 d . . . . .
C01T C 0.04197(13) 0.13927(11) -0.15386(9) 0.0266(4) Uani 1 1 d . . . . .
C01U C 0.37747(11) 0.74556(10) 0.81625(9) 0.0215(4) Uani 1 1 d . . . . .
C01V C 0.07800(12) 0.56768(11) 0.65064(9) 0.0253(4) Uani 1 1 d . . . . .
H01V H 0.043778 0.569296 0.693653 0.030 Uiso 1 1 calc R U . . .
C01W C 0.11976(13) 0.10890(11) -0.11589(9) 0.0243(4) Uani 1 1 d . . . . .
C01X C 0.38637(13) 0.23566(11) 0.33042(10) 0.0290(4) Uani 1 1 d . . . . .
H01X H 0.430573 0.206204 0.361283 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.36077(12) 0.47033(12) 0.87795(10) 0.0268(4) Uani 1 1 d . . . . .
H01Y H 0.358692 0.417950 0.876586 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.05007(12) 0.64100(11) 0.39052(9) 0.0250(4) Uani 1 1 d . . . . .
H01H H 0.057481 0.641116 0.441519 0.030 Uiso 1 1 calc R U . . .
H01J H -0.010936 0.636061 0.383819 0.030 Uiso 1 1 calc R U . . .
C020 C 0.39870(12) 0.81833(11) 0.81008(10) 0.0248(4) Uani 1 1 d . . . . .
H020 H 0.418263 0.837205 0.849742 0.030 Uiso 1 1 calc R U . . .
C021 C 0.42687(12) 0.45808(11) 0.29385(9) 0.0248(4) Uani 1 1 d . . . . .
H02A H 0.411962 0.413877 0.273888 0.030 Uiso 1 1 calc R U . . .
H02B H 0.486597 0.438292 0.314384 0.030 Uiso 1 1 calc R U . . .
C022 C 0.05003(13) 0.53903(12) 0.59187(10) 0.0273(4) Uani 1 1 d . . . . .
H022 H -0.002721 0.521537 0.595851 0.033 Uiso 1 1 calc R U . . .
C023 C 0.05614(12) 0.69457(12) 0.77306(10) 0.0267(4) Uani 1 1 d . . . . .
H02C H 0.020235 0.692989 0.732393 0.032 Uiso 1 1 calc R U . . .
H02D H 0.016751 0.695457 0.815845 0.032 Uiso 1 1 calc R U . . .
C024 C 0.13414(13) 0.59470(11) 0.01005(11) 0.0303(4) Uani 1 1 d . . . . .
H02E H 0.146734 0.607871 0.057073 0.036 Uiso 1 1 calc R U . . .
H02F H 0.187820 0.593349 -0.021126 0.036 Uiso 1 1 calc R U . . .
C025 C 0.08044(14) 0.05095(12) 0.02538(10) 0.0320(4) Uani 1 1 d . . . . .
H025 H 0.070221 0.026166 -0.014403 0.038 Uiso 1 1 calc R U . . .
C026 C 0.39342(12) 0.49473(12) 0.93742(10) 0.0285(4) Uani 1 1 d . . . . .
H026 H 0.411192 0.459279 0.976554 0.034 Uiso 1 1 calc R U . . .
C027 C 0.02976(14) 0.10202(12) -0.21253(10) 0.0299(4) Uani 1 1 d . . . . .
H027 H -0.023341 0.122350 -0.237840 0.036 Uiso 1 1 calc R U . . .
C028 C 0.32075(13) 0.77840(11) 0.55768(9) 0.0248(4) Uani 1 1 d . . . . .
H02G H 0.325972 0.743545 0.518797 0.030 Uiso 1 1 calc R U . . .
H02H H 0.373534 0.799663 0.553618 0.030 Uiso 1 1 calc R U . . .
C029 C 0.39932(12) 0.56907(12) 0.93849(9) 0.0264(4) Uani 1 1 d . . . . .
H029 H 0.420252 0.585097 0.979026 0.032 Uiso 1 1 calc R U . . .
C02A C 0.07422(15) 0.05922(13) 0.15046(10) 0.0335(5) Uani 1 1 d . . . . .
H02I H 0.057683 0.040876 0.195656 0.040 Uiso 1 1 calc R U . . .
C02B C 0.36716(13) 0.76377(12) 0.99313(10) 0.0318(4) Uani 1 1 d . . . . .
C02C C 0.18447(14) 0.04177(12) -0.13756(10) 0.0301(4) Uani 1 1 d . . . . .
C02D C 0.43115(13) 0.52004(12) 0.23492(9) 0.0293(4) Uani 1 1 d . . . . .
H02J H 0.444613 0.564553 0.255493 0.035 Uiso 1 1 calc R U . . .
H02K H 0.481355 0.497733 0.201439 0.035 Uiso 1 1 calc R U . . .
C02E C 0.05470(15) 0.65713(12) -0.01809(11) 0.0354(5) Uani 1 1 d . . . . .
H02L H 0.041264 0.643811 -0.064268 0.053 Uiso 1 1 calc R U . . .
H02M H 0.069167 0.707204 -0.022319 0.053 Uiso 1 1 calc R U . . .
H02N H 0.002258 0.660770 0.014089 0.053 Uiso 1 1 calc R U . . .
C02F C 0.08568(13) 0.76954(12) 0.76608(10) 0.0301(4) Uani 1 1 d . . . . .
H02O H 0.131355 0.765607 0.727072 0.036 Uiso 1 1 calc R U . . .
H02P H 0.033272 0.813498 0.753719 0.036 Uiso 1 1 calc R U . . .
C02G C 0.16941(15) 0.00670(12) -0.19671(10) 0.0323(4) Uani 1 1 d . . . . .
H02Q H 0.212910 -0.038794 -0.211280 0.039 Uiso 1 1 calc R U . . .
C02H C 0.23469(14) 0.84596(12) 0.55011(10) 0.0310(4) Uani 1 1 d . . . . .
H02R H 0.227202 0.878356 0.591057 0.037 Uiso 1 1 calc R U . . .
H02S H 0.242099 0.878906 0.507709 0.037 Uiso 1 1 calc R U . . .
C02I C 0.55255(14) 0.72655(12) 1.00566(11) 0.0316(4) Uani 1 1 d . . . . .
H02T H 0.615811 0.714138 1.009620 0.038 Uiso 1 1 calc R U . . .
C02J C 0.58029(13) 0.66130(13) 0.89115(10) 0.0325(4) Uani 1 1 d . . . . .
H02U H 0.570172 0.609994 0.888219 0.049 Uiso 1 1 calc R U . . .
H02V H 0.642737 0.655024 0.902723 0.049 Uiso 1 1 calc R U . . .
H02W H 0.568448 0.690635 0.845971 0.049 Uiso 1 1 calc R U . . .
C02K C 0.49679(15) 0.76594(13) 1.05807(11) 0.0366(5) Uani 1 1 d . . . . .
C02L C 0.06052(16) 0.02335(13) 0.09034(11) 0.0373(5) Uani 1 1 d . . . . .
H02X H 0.037119 -0.020568 0.095404 0.045 Uiso 1 1 calc R U . . .
C02M C 0.05834(14) 0.71823(12) 0.35567(11) 0.0332(4) Uani 1 1 d . . . . .
H02Y H 0.055919 0.716684 0.304249 0.040 Uiso 1 1 calc R U . . .
H H 0.117282 0.725538 0.365850 0.040 Uiso 1 1 calc R U . . .
C02N C 0.12475(14) 0.78736(12) 0.83232(11) 0.0335(5) Uani 1 1 d . . . . .
H02Z H 0.143713 0.835158 0.823680 0.050 Uiso 1 1 calc R U . . .
HA H 0.176669 0.744135 0.845093 0.050 Uiso 1 1 calc R U . . .
HB H 0.078937 0.794216 0.870687 0.050 Uiso 1 1 calc R U . . .
C02O C 0.40511(14) 0.10435(13) 0.13163(12) 0.0373(5) Uani 1 1 d . . . . .
H02 H 0.401706 0.139346 0.088912 0.045 Uiso 1 1 calc R U . . .
HC H 0.444180 0.118874 0.164295 0.045 Uiso 1 1 calc R U . . .
C02P C 0.34520(14) 0.54993(15) 0.19485(11) 0.0380(5) Uani 1 1 d . . . . .
H1 H 0.329271 0.505444 0.176322 0.046 Uiso 1 1 calc R U . . .
HD H 0.295478 0.575946 0.227240 0.046 Uiso 1 1 calc R U . . .
C02Q C 0.40447(15) 0.78444(13) 1.05073(11) 0.0384(5) Uani 1 1 d . . . . .
H2 H 0.365558 0.812099 1.086182 0.046 Uiso 1 1 calc R U . . .
C02R C 0.14982(14) 0.82013(14) 0.54469(12) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.139562 0.790567 0.588576 0.047 Uiso 1 1 calc R U . . .
HE H 0.158552 0.784805 0.505781 0.047 Uiso 1 1 calc R U . . .
C02S C 0.07994(17) -0.00262(13) -0.29975(11) 0.0398(5) Uani 1 1 d . . . . .
H4 H 0.016063 0.012571 -0.310111 0.060 Uiso 1 1 calc R U . . .
HF H 0.100667 -0.059230 -0.291607 0.060 Uiso 1 1 calc R U . . .
HG H 0.114601 0.013719 -0.339515 0.060 Uiso 1 1 calc R U . . .
C02T C -0.02882(14) 0.21091(13) -0.13146(11) 0.0360(5) Uani 1 1 d . . . . .
H5 H -0.051741 0.201294 -0.083824 0.054 Uiso 1 1 calc R U . . .
HH H -0.078283 0.223177 -0.163647 0.054 Uiso 1 1 calc R U . . .
HI H -0.002393 0.254780 -0.132352 0.054 Uiso 1 1 calc R U . . .
C02U C 0.26660(14) 0.78421(16) 0.98720(12) 0.0463(6) Uani 1 1 d . . . . .
H6 H 0.249825 0.815300 0.943458 0.069 Uiso 1 1 calc R U . . .
HJ H 0.237081 0.814227 1.027067 0.069 Uiso 1 1 calc R U . . .
HK H 0.247565 0.736389 0.987225 0.069 Uiso 1 1 calc R U . . .
C02V C 0.39224(17) 1.07387(14) 0.68643(12) 0.0433(5) Uani 1 1 d . . . . .
C02W C 0.26918(16) 0.00874(14) -0.09840(13) 0.0435(6) Uani 1 1 d . . . . .
H7 H 0.254537 -0.013620 -0.052528 0.065 Uiso 1 1 calc R U . . .
HL H 0.297596 0.050187 -0.091921 0.065 Uiso 1 1 calc R U . . .
HM H 0.310604 -0.031882 -0.125244 0.065 Uiso 1 1 calc R U . . .
C02X C 0.48474(18) 1.05505(15) 0.69353(13) 0.0496(6) Uani 1 1 d . . . . .
H9 H 0.507956 1.076692 0.729671 0.060 Uiso 1 1 calc R U . . .
C02Y C -0.01654(19) 0.78703(14) 0.38148(13) 0.0489(6) Uani 1 1 d . . . . .
H8 H -0.001176 0.835921 0.366263 0.059 Uiso 1 1 calc R U . . .
HN H -0.020265 0.783512 0.433360 0.059 Uiso 1 1 calc R U . . .
C02Z C 0.32811(19) 1.12906(17) 0.73352(14) 0.0556(7) Uani 1 1 d . . . . .
H10 H 0.356033 1.129190 0.778090 0.083 Uiso 1 1 calc R U . . .
HO H 0.273041 1.112455 0.742259 0.083 Uiso 1 1 calc R U . . .
HP H 0.313373 1.181560 0.710958 0.083 Uiso 1 1 calc R U . . .
C030 C 0.4201(2) 0.99213(15) 0.58786(13) 0.0500(6) Uani 1 1 d . . . . .
H030 H 0.397491 0.970894 0.551136 0.060 Uiso 1 1 calc R U . . .
C031 C 0.44749(17) 0.02148(15) 0.11196(13) 0.0491(6) Uani 1 1 d . . . . .
H03A H 0.444784 -0.014117 0.153464 0.059 Uiso 1 1 calc R U . . .
H03B H 0.511594 0.015209 0.098158 0.059 Uiso 1 1 calc R U . . .
C032 C 0.36104(18) 1.04102(14) 0.63265(13) 0.0460(6) Uani 1 1 d . . . . .
H032 H 0.298221 1.052394 0.626698 0.055 Uiso 1 1 calc R U . . .
C033 C 0.5111(2) 0.97387(15) 0.59575(14) 0.0534(6) Uani 1 1 d . . . . .
H033 H 0.551405 0.939920 0.564983 0.064 Uiso 1 1 calc R U . . .
C034 C 0.06705(17) 0.88803(16) 0.53209(14) 0.0524(6) Uani 1 1 d . . . . .
H03C H 0.076621 0.917412 0.488573 0.079 Uiso 1 1 calc R U . . .
H03D H 0.056605 0.922166 0.571371 0.079 Uiso 1 1 calc R U . . .
H03E H 0.014662 0.868211 0.528221 0.079 Uiso 1 1 calc R U . . .
C035 C 0.40153(19) -0.00133(16) 0.05231(14) 0.0533(6) Uani 1 1 d . . . . .
H03F H 0.399272 0.036408 0.012396 0.080 Uiso 1 1 calc R U . . .
H03G H 0.340275 -0.001929 0.067801 0.080 Uiso 1 1 calc R U . . .
H03H H 0.435353 -0.053188 0.038191 0.080 Uiso 1 1 calc R U . . .
C036 C 0.6087(2) 0.73325(16) 0.41153(14) 0.0527(6) Uani 1 1 d . . . . .
C037 C 0.53530(19) 0.78879(16) 1.12174(14) 0.0558(7) Uani 1 1 d . . . . .
H03I H 0.591723 0.749881 1.132754 0.084 Uiso 1 1 calc R U . . .
H03J H 0.492294 0.791571 1.161807 0.084 Uiso 1 1 calc R U . . .
H03K H 0.546748 0.839695 1.111805 0.084 Uiso 1 1 calc R U . . .
C038 C 0.6292(2) 0.66026(18) 0.30649(16) 0.0641(8) Uani 1 1 d . . . . .
H038 H 0.606922 0.651691 0.263437 0.077 Uiso 1 1 calc R U . . .
C039 C 0.54351(19) 1.00544(16) 0.64898(15) 0.0546(7) Uani 1 1 d . . . . .
H039 H 0.606391 0.993028 0.655012 0.066 Uiso 1 1 calc R U . . .
C03A C -0.13839(18) 0.83616(18) 0.65017(14) 0.0559(7) Uani 1 1 d . . . . .
H03Y H -0.112630 0.802921 0.688751 0.067 Uiso 1 1 calc R U . . .
C03B C -0.15497(17) 0.80387(17) 0.59110(14) 0.0508(6) Uani 1 1 d . . . . .
C03C C 0.5786(2) 0.71861(18) 0.34851(15) 0.0618(8) Uani 1 1 d . . . . .
H03R H 0.521714 0.749277 0.333485 0.074 Uiso 1 1 calc R U . . .
C03D C -0.1943(2) 0.96472(19) 0.59978(15) 0.0650(8) Uani 1 1 d . . . . .
H03Z H -0.206615 1.019427 0.602444 0.078 Uiso 1 1 calc R U . . .
C03E C 0.35593(19) 0.6070(2) 0.13443(14) 0.0687(9) Uani 1 1 d . . . . .
H03L H 0.401338 0.580041 0.100115 0.103 Uiso 1 1 calc R U . . .
H03M H 0.374981 0.649574 0.152319 0.103 Uiso 1 1 calc R U . . .
H03N H 0.298393 0.627960 0.111935 0.103 Uiso 1 1 calc R U . . .
C03F C -0.1581(2) 0.91542(19) 0.65489(15) 0.0626(8) Uani 1 1 d . . . . .
H03 H -0.146596 0.936083 0.696631 0.075 Uiso 1 1 calc R U . . .
C03G C -0.10831(19) 0.79016(17) 0.35422(16) 0.0607(7) Uani 1 1 d . . . . .
H03O H -0.104332 0.790809 0.302906 0.091 Uiso 1 1 calc R U . . .
H03P H -0.152690 0.837338 0.369312 0.091 Uiso 1 1 calc R U . . .
H03Q H -0.126732 0.744327 0.372966 0.091 Uiso 1 1 calc R U . . .
C03H C -0.1944(2) 0.85455(19) 0.53627(15) 0.0623(8) Uani 1 1 d . . . . .
H11 H -0.208946 0.834068 0.495450 0.075 Uiso 1 1 calc R U . . .
C03I C 0.6921(2) 0.6867(2) 0.43095(18) 0.0716(9) Uani 1 1 d . . . . .
H03S H 0.715494 0.694269 0.473850 0.086 Uiso 1 1 calc R U . . .
C03J C -0.2127(2) 0.9335(2) 0.54021(16) 0.0718(9) Uani 1 1 d . . . . .
H12 H -0.238155 0.966957 0.501691 0.086 Uiso 1 1 calc R U . . .
C03K C 0.7085(3) 0.61676(19) 0.32695(18) 0.0735(9) Uani 1 1 d . . . . .
H03T H 0.742502 0.576566 0.298526 0.088 Uiso 1 1 calc R U . . .
C03L C -0.1314(2) 0.71772(19) 0.58522(19) 0.0712(8) Uani 1 1 d . . . . .
H13 H -0.071593 0.699856 0.562346 0.107 Uiso 1 1 calc R U . . .
HQ H -0.175756 0.704761 0.557330 0.107 Uiso 1 1 calc R U . . .
HR H -0.131433 0.692081 0.632141 0.107 Uiso 1 1 calc R U . . .
C03M C 0.7420(3) 0.6287(2) 0.3877(2) 0.0881(11) Uani 1 1 d . . . . .
H03U H 0.799459 0.597658 0.401073 0.106 Uiso 1 1 calc R U . . .
C03N C 0.5537(3) 0.7939(2) 0.45716(19) 0.0882(12) Uani 1 1 d . . . . .
H03V H 0.524984 0.840422 0.428191 0.132 Uiso 1 1 calc R U . . .
H03W H 0.592313 0.807159 0.490223 0.132 Uiso 1 1 calc R U . . .
H03X H 0.507337 0.774215 0.483191 0.132 Uiso 1 1 calc R U . . .
C03Q C 0.3070(7) -0.2689(6) 0.3513(5) 0.076(3) Uani 0.5 1 d D U P A 1
H14 H 0.273415 -0.251179 0.394843 0.114 Uiso 0.5 1 calc R U P A 1
HS H 0.371427 -0.285950 0.359697 0.114 Uiso 0.5 1 calc R U P A 1
HT H 0.287876 -0.312430 0.335308 0.114 Uiso 0.5 1 calc R U P A 1
C03R C 0.2897(2) -0.20584(17) 0.29828(15) 0.0339(9) Uani 0.5 1 d DG U P A 1
C03O C 0.2388(3) -0.20946(19) 0.24184(18) 0.0426(14) Uani 0.5 1 d DG U P A 1
H15 H 0.215430 -0.252814 0.238736 0.051 Uiso 0.5 1 calc R U P A 1
C03S C 0.2222(3) -0.1497(2) 0.18994(16) 0.0500(13) Uani 0.5 1 d DG U P A 1
H16 H 0.187477 -0.152132 0.151363 0.060 Uiso 0.5 1 calc R U P A 1
C03T C 0.2565(3) -0.0862(2) 0.19447(19) 0.067(2) Uani 0.5 1 d DG U P A 1
H17 H 0.245105 -0.045348 0.159002 0.081 Uiso 0.5 1 calc R U P A 1
C03U C 0.3073(3) -0.08260(17) 0.2509(2) 0.0505(12) Uani 0.5 1 d DG U P A 1
H18 H 0.330686 -0.039246 0.254013 0.061 Uiso 0.5 1 calc R U P A 1
C03P C 0.3239(2) -0.1424(2) 0.30281(16) 0.0560(18) Uani 0.5 1 d DG U P A 1
H19 H 0.358640 -0.139928 0.341387 0.067 Uiso 0.5 1 calc R U P A 1
C1 C 0.2327(15) -0.1019(12) 0.1827(10) 0.256(10) Uani 0.5 1 d D U P B 2
H1A H 0.166849 -0.084769 0.183893 0.384 Uiso 0.5 1 calc R U P B 2
H1B H 0.255136 -0.122741 0.137101 0.384 Uiso 0.5 1 calc R U P B 2
H1C H 0.256137 -0.057675 0.190009 0.384 Uiso 0.5 1 calc R U P B 2
C5 C 0.2968(5) -0.1271(3) 0.2866(4) 0.114(4) Uani 0.5 1 d DG U P B 2
H5A H 0.297780 -0.074184 0.281193 0.137 Uiso 0.5 1 calc R U P B 2
C03V C 0.3313(5) -0.1721(4) 0.3459(4) 0.123(3) Uani 0.5 1 d DG U P B 2
H20 H 0.355937 -0.150049 0.380938 0.147 Uiso 0.5 1 calc R U P B 2
C6 C 0.3299(5) -0.2495(4) 0.3539(3) 0.083(4) Uani 0.5 1 d DG U P B 2
H6A H 0.353525 -0.280288 0.394349 0.099 Uiso 0.5 1 calc R U P B 2
C4 C 0.2939(4) -0.2818(3) 0.3026(3) 0.079(2) Uani 0.5 1 d DG U P B 2
H4A H 0.292957 -0.334662 0.308015 0.095 Uiso 0.5 1 calc R U P B 2
C2 C 0.2594(4) -0.2367(4) 0.2433(3) 0.107(4) Uani 0.5 1 d DG U P B 2
H2A H 0.234800 -0.258799 0.208270 0.129 Uiso 0.5 1 calc R U P B 2
C3 C 0.2608(4) -0.1594(4) 0.2354(3) 0.094(3) Uani 0.5 1 d DG U P B 2


_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
C001 C004 1.414(3) . ?
C001 C00B 1.464(2) . ?
C001 C00O 1.406(2) . ?
C002 C00E 1.414(2) . ?
C002 C00O 1.434(2) . ?
C002 C00U 1.424(2) . ?
C003 H003 0.9500 . ?
C003 C00D 1.361(3) . ?
C003 C013 1.428(2) . ?
C004 C00V 1.431(2) . ?
C004 C01R 1.423(2) . ?
C005 C006 1.442(2) . ?
C005 C008 1.400(2) . ?
C005 C00J 1.435(2) . ?
C006 C007 1.468(2) . ?
C006 C00H 1.382(3) . ?
C007 C009 1.378(2) . ?
C007 C01G 1.512(2) . ?
C008 C00I 1.472(2) . ?
C008 C016 1.416(2) . ?
C009 C00I 1.470(2) . ?
C009 C00U 1.472(2) . ?
C00A C010 1.411(2) . ?
C00A C018 1.429(2) . ?
C00A C01E 1.440(2) . ?
C00B C00C 1.466(2) . ?
C00B C015 1.375(3) . ?
C00C C00Q 1.469(2) . ?
C00C C00Z 1.370(3) . ?
C00D H00D 0.9500 . ?
C00D C00T 1.407(2) . ?
C00E H00E 0.9500 . ?
C00E C014 1.366(3) . ?
C00F C00Q 1.413(2) . ?
C00F C013 1.434(2) . ?
C00F C01D 1.441(2) . ?
C00G C00S 1.445(3) . ?
C00G C01F 1.463(2) . ?
C00G C01K 1.381(3) . ?
C00H H00H 0.9500 . ?
C00H C01L 1.411(2) . ?
C00I C019 1.377(2) . ?
C00J C00N 1.428(3) . ?
C00J C01H 1.406(3) . ?
C00K C00V 1.441(3) . ?
C00K C019 1.458(2) . ?
C00K C01P 1.382(3) . ?
C00L C00S 1.402(3) . ?
C00L C00Y 1.418(3) . ?
C00L C01J 1.465(2) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C01G 1.539(2) . ?
C00M C024 1.519(3) . ?
C00N H00N 0.9500 . ?
C00N C01L 1.366(3) . ?
C00O C00P 1.441(2) . ?
C00P C00Z 1.470(2) . ?
C00P C017 1.383(2) . ?
C00Q C018 1.415(2) . ?
C00R H00R 0.9500 . ?
C00R C01K 1.409(3) . ?
C00R C020 1.361(3) . ?
C00S C01U 1.435(2) . ?
C00T H00T 0.9500 . ?
C00T C01D 1.384(3) . ?
C00U C00V 1.410(2) . ?
C00W C00Y 1.434(2) . ?
C00W C01A 1.410(3) . ?
C00W C029 1.429(3) . ?
C00X C01E 1.462(2) . ?
C00X C01J 1.375(3) . ?
C00X C01Q 1.514(2) . ?
C00Y C01I 1.425(3) . ?
C00Z C01Z 1.513(2) . ?
C010 C011 1.466(2) . ?
C010 C013 1.414(2) . ?
C011 C01F 1.377(3) . ?
C011 C01J 1.465(2) . ?
C012 C01C 1.398(3) . ?
C012 C02I 1.393(3) . ?
C012 C02J 1.502(3) . ?
C014 H014 0.9500 . ?
C014 C017 1.408(2) . ?
C015 C01D 1.464(2) . ?
C015 C021 1.511(2) . ?
C016 C01B 1.421(3) . ?
C016 C01S 1.438(2) . ?
C017 H017 0.9500 . ?
C018 C01M 1.425(3) . ?
C019 C01N 1.513(3) . ?
C01A C01C 1.499(2) . ?
C01A C01U 1.405(3) . ?
C01B H01B 0.9500 . ?
C01B C02A 1.363(3) . ?
C01C C02B 1.400(3) . ?
C01E C01V 1.385(3) . ?
C01F C028 1.515(2) . ?
C01G H01A 0.9900 . ?
C01G H01C 0.9900 . ?
C01H C01S 1.409(3) . ?
C01H C01W 1.500(2) . ?
C01I H01I 0.9500 . ?
C01I C01Y 1.367(3) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C022 1.359(3) . ?
C01N H01D 0.9900 . ?
C01N H01E 0.9900 . ?
C01N C02O 1.531(3) . ?
C01O C027 1.386(3) . ?
C01O C02G 1.386(3) . ?
C01O C02S 1.513(3) . ?
C01P H01P 0.9500 . ?
C01P C01X 1.403(3) . ?
C01Q H01F 0.9900 . ?
C01Q H01G 0.9900 . ?
C01Q C023 1.545(3) . ?
C01R H01R 0.9500 . ?
C01R C01X 1.364(3) . ?
C01S C025 1.430(3) . ?
C01T C01W 1.402(3) . ?
C01T C027 1.394(3) . ?
C01T C02T 1.509(3) . ?
C01U C020 1.426(3) . ?
C01V H01V 0.9500 . ?
C01V C022 1.407(2) . ?
C01W C02C 1.406(3) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C026 1.415(3) . ?
C01Z H01H 0.9900 . ?
C01Z H01J 0.9900 . ?
C01Z C02M 1.528(3) . ?
C020 H020 0.9500 . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C021 C02D 1.538(3) . ?
C022 H022 0.9500 . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C02F 1.529(3) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 C02E 1.514(3) . ?
C025 H025 0.9500 . ?
C025 C02L 1.356(3) . ?
C026 H026 0.9500 . ?
C026 C029 1.362(3) . ?
C027 H027 0.9500 . ?
C028 H02G 0.9900 . ?
C028 H02H 0.9900 . ?
C028 C02H 1.540(3) . ?
C029 H029 0.9500 . ?
C02A H02I 0.9500 . ?
C02A C02L 1.411(3) . ?
C02B C02Q 1.392(3) . ?
C02B C02U 1.508(3) . ?
C02C C02G 1.394(3) . ?
C02C C02W 1.504(3) . ?
C02D H02J 0.9900 . ?
C02D H02K 0.9900 . ?
C02D C02P 1.523(3) . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02E H02N 0.9800 . ?
C02F H02O 0.9900 . ?
C02F H02P 0.9900 . ?
C02F C02N 1.527(3) . ?
C02G H02Q 0.9500 . ?
C02H H02R 0.9900 . ?
C02H H02S 0.9900 . ?
C02H C02R 1.521(3) . ?
C02I H02T 0.9500 . ?
C02I C02K 1.382(3) . ?
C02J H02U 0.9800 . ?
C02J H02V 0.9800 . ?
C02J H02W 0.9800 . ?
C02K C02Q 1.390(3) . ?
C02K C037 1.517(3) . ?
C02L H02X 0.9500 . ?
C02M H02Y 0.9900 . ?
C02M H 0.9900 . ?
C02M C02Y 1.529(3) . ?
C02N H02Z 0.9800 . ?
C02N HA 0.9800 . ?
C02N HB 0.9800 . ?
C02O H02 0.9900 . ?
C02O HC 0.9900 . ?
C02O C031 1.513(3) . ?
C02P H1 0.9900 . ?
C02P HD 0.9900 . ?
C02P C03E 1.522(3) . ?
C02Q H2 0.9500 . ?
C02R H3 0.9900 . ?
C02R HE 0.9900 . ?
C02R C034 1.523(3) . ?
C02S H4 0.9800 . ?
C02S HF 0.9800 . ?
C02S HG 0.9800 . ?
C02T H5 0.9800 . ?
C02T HH 0.9800 . ?
C02T HI 0.9800 . ?
C02U H6 0.9800 . ?
C02U HJ 0.9800 . ?
C02U HK 0.9800 . ?
C02V C02X 1.392(4) . ?
C02V C02Z 1.501(4) . ?
C02V C032 1.393(3) . ?
C02W H7 0.9800 . ?
C02W HL 0.9800 . ?
C02W HM 0.9800 . ?
C02X H9 0.9500 . ?
C02X C039 1.383(4) . ?
C02Y H8 0.9900 . ?
C02Y HN 0.9900 . ?
C02Y C03G 1.529(4) . ?
C02Z H10 0.9800 . ?
C02Z HO 0.9800 . ?
C02Z HP 0.9800 . ?
C030 H030 0.9500 . ?
C030 C032 1.382(4) . ?
C030 C033 1.372(4) . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?
C031 C035 1.517(3) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C039 1.381(4) . ?
C034 H03C 0.9800 . ?
C034 H03D 0.9800 . ?
C034 H03E 0.9800 . ?
C035 H03F 0.9800 . ?
C035 H03G 0.9800 . ?
C035 H03H 0.9800 . ?
C036 C03C 1.386(4) . ?
C036 C03I 1.386(4) . ?
C036 C03N 1.484(4) . ?
C037 H03I 0.9800 . ?
C037 H03J 0.9800 . ?
C037 H03K 0.9800 . ?
C038 H038 0.9500 . ?
C038 C03C 1.394(5) . ?
C038 C03K 1.327(5) . ?
C039 H039 0.9500 . ?
C03A H03Y 0.9500 . ?
C03A C03B 1.374(4) . ?
C03A C03F 1.376(4) . ?
C03B C03H 1.392(4) . ?
C03B C03L 1.496(4) . ?
C03C H03R 0.9500 . ?
C03D H03Z 0.9500 . ?
C03D C03F 1.370(4) . ?
C03D C03J 1.382(4) . ?
C03E H03L 0.9800 . ?
C03E H03M 0.9800 . ?
C03E H03N 0.9800 . ?
C03F H03 0.9500 . ?
C03G H03O 0.9800 . ?
C03G H03P 0.9800 . ?
C03G H03Q 0.9800 . ?
C03H H11 0.9500 . ?
C03H C03J 1.370(4) . ?
C03I H03S 0.9500 . ?
C03I C03M 1.401(5) . ?
C03J H12 0.9500 . ?
C03K H03T 0.9500 . ?
C03K C03M 1.355(5) . ?
C03L H13 0.9800 . ?
C03L HQ 0.9800 . ?
C03L HR 0.9800 . ?
C03M H03U 0.9500 . ?
C03N H03V 0.9800 . ?
C03N H03W 0.9800 . ?
C03N H03X 0.9800 . ?
C03Q H14 0.9800 . ?
C03Q HS 0.9800 . ?
C03Q HT 0.9800 . ?
C03Q C03R 1.444(8) . ?
C03R C03O 1.3900 . ?
C03R C03P 1.3900 . ?
C03O H15 0.9500 . ?
C03O C03S 1.3900 . ?
C03S H16 0.9500 . ?
C03S C03T 1.3900 . ?
C03T H17 0.9500 . ?
C03T C03U 1.3900 . ?
C03U H18 0.9500 . ?
C03U C03P 1.3900 . ?
C03P H19 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.388(14) . ?
C5 H5A 0.9500 . ?
C5 C03V 1.3900 . ?
C5 C3 1.3900 . ?
C03V H20 0.9500 . ?
C03V C6 1.3900 . ?
C6 H6A 0.9500 . ?
C6 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C3 1.3900 . ?

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
C004 C001 C00B 123.75(15) . . ?
C00O C001 C004 119.01(15) . . ?
C00O C001 C00B 117.16(15) . . ?
C00E C002 C00O 118.60(15) . . ?
C00E C002 C00U 122.49(15) . . ?
C00U C002 C00O 118.87(15) . . ?
C00D C003 H003 119.4 . . ?
C00D C003 C013 121.16(16) . . ?
C013 C003 H003 119.4 . . ?
C001 C004 C00V 118.97(15) . . ?
C001 C004 C01R 122.18(15) . . ?
C01R C004 C00V 118.81(16) . . ?
C008 C005 C006 119.82(15) . . ?
C008 C005 C00J 120.29(16) . . ?
C00J C005 C006 119.89(16) . . ?
C005 C006 C007 119.00(15) . . ?
C00H C006 C005 118.20(15) . . ?
C00H C006 C007 122.71(16) . . ?
C006 C007 C01G 117.15(15) . . ?
C009 C007 C006 118.92(16) . . ?
C009 C007 C01G 123.20(15) . . ?
C005 C008 C00I 116.90(15) . . ?
C005 C008 C016 119.23(15) . . ?
C016 C008 C00I 123.85(16) . . ?
C007 C009 C00I 118.82(15) . . ?
C007 C009 C00U 124.80(16) . . ?
C00I C009 C00U 115.00(15) . . ?
C010 C00A C018 119.96(16) . . ?
C010 C00A C01E 120.12(15) . . ?
C018 C00A C01E 119.92(15) . . ?
C001 C00B C00C 114.91(15) . . ?
C015 C00B C001 124.91(16) . . ?
C015 C00B C00C 119.48(15) . . ?
C00B C00C C00Q 114.35(15) . . ?
C00Z C00C C00B 118.86(15) . . ?
C00Z C00C C00Q 126.25(16) . . ?
C003 C00D H00D 119.5 . . ?
C003 C00D C00T 120.91(16) . . ?
C00T C00D H00D 119.5 . . ?
C002 C00E H00E 119.7 . . ?
C014 C00E C002 120.58(15) . . ?
C014 C00E H00E 119.7 . . ?
C00Q C00F C013 119.85(16) . . ?
C00Q C00F C01D 119.94(15) . . ?
C013 C00F C01D 120.21(15) . . ?
C00S C00G C01F 119.14(15) . . ?
C01K C00G C00S 118.03(16) . . ?
C01K C00G C01F 122.53(17) . . ?
C006 C00H H00H 119.3 . . ?
C006 C00H C01L 121.47(17) . . ?
C01L C00H H00H 119.3 . . ?
C009 C00I C008 115.36(15) . . ?
C019 C00I C008 124.30(16) . . ?
C019 C00I C009 119.23(15) . . ?
C00N C00J C005 118.15(16) . . ?
C01H C00J C005 119.70(16) . . ?
C01H C00J C00N 122.15(16) . . ?
C00V C00K C019 118.77(15) . . ?
C01P C00K C00V 118.33(16) . . ?
C01P C00K C019 122.76(16) . . ?
C00S C00L C00Y 119.74(15) . . ?
C00S C00L C01J 117.01(16) . . ?
C00Y C00L C01J 123.19(16) . . ?
H00A C00M H00B 107.9 . . ?
C01G C00M H00A 109.3 . . ?
C01G C00M H00B 109.3 . . ?
C024 C00M H00A 109.3 . . ?
C024 C00M H00B 109.3 . . ?
C024 C00M C01G 111.82(14) . . ?
C00J C00N H00N 119.8 . . ?
C01L C00N C00J 120.49(16) . . ?
C01L C00N H00N 119.8 . . ?
C001 C00O C002 119.97(16) . . ?
C001 C00O C00P 119.88(15) . . ?
C002 C00O C00P 120.15(15) . . ?
C00O C00P C00Z 118.29(15) . . ?
C017 C00P C00O 118.10(15) . . ?
C017 C00P C00Z 123.25(16) . . ?
C00F C00Q C00C 117.16(15) . . ?
C00F C00Q C018 118.65(15) . . ?
C018 C00Q C00C 123.98(15) . . ?
C01K C00R H00R 119.5 . . ?
C020 C00R H00R 119.5 . . ?
C020 C00R C01K 121.10(17) . . ?
C00L C00S C00G 119.96(15) . . ?
C00L C00S C01U 119.80(16) . . ?
C01U C00S C00G 120.24(16) . . ?
C00D C00T H00T 119.3 . . ?
C01D C00T C00D 121.32(16) . . ?
C01D C00T H00T 119.3 . . ?
C002 C00U C009 124.16(15) . . ?
C00V C00U C002 118.45(15) . . ?
C00V C00U C009 117.38(15) . . ?
C004 C00V C00K 119.67(15) . . ?
C00U C00V C004 120.14(16) . . ?
C00U C00V C00K 120.17(15) . . ?
C01A C00W C00Y 119.90(16) . . ?
C01A C00W C029 121.57(16) . . ?
C029 C00W C00Y 118.49(17) . . ?
C01E C00X C01Q 118.23(15) . . ?
C01J C00X C01E 119.13(15) . . ?
C01J C00X C01Q 121.80(15) . . ?
C00L C00Y C00W 119.29(16) . . ?
C00L C00Y C01I 122.53(15) . . ?
C01I C00Y C00W 117.99(16) . . ?
C00C C00Z C00P 119.58(16) . . ?
C00C C00Z C01Z 122.86(15) . . ?
C00P C00Z C01Z 117.33(15) . . ?
C00A C010 C011 117.11(15) . . ?
C00A C010 C013 119.11(15) . . ?
C013 C010 C011 123.59(15) . . ?
C01F C011 C010 125.84(16) . . ?
C01F C011 C01J 117.89(15) . . ?
C01J C011 C010 115.39(15) . . ?
C01C C012 C02J 120.21(16) . . ?
C02I C012 C01C 119.28(18) . . ?
C02I C012 C02J 120.51(17) . . ?
C003 C013 C00F 117.79(16) . . ?
C010 C013 C003 122.89(15) . . ?
C010 C013 C00F 119.25(15) . . ?
C00E C014 H014 119.5 . . ?
C00E C014 C017 121.09(16) . . ?
C017 C014 H014 119.5 . . ?
C00B C015 C01D 118.99(16) . . ?
C00B C015 C021 122.07(15) . . ?
C01D C015 C021 118.37(15) . . ?
C008 C016 C01B 122.25(16) . . ?
C008 C016 C01S 119.22(16) . . ?
C01B C016 C01S 118.47(16) . . ?
C00P C017 C014 121.42(16) . . ?
C00P C017 H017 119.3 . . ?
C014 C017 H017 119.3 . . ?
C00Q C018 C00A 119.49(15) . . ?
C00Q C018 C01M 122.17(15) . . ?
C01M C018 C00A 118.26(16) . . ?
C00I C019 C00K 120.08(16) . . ?
C00I C019 C01N 122.07(15) . . ?
C00K C019 C01N 117.16(15) . . ?
C00W C01A C01C 119.57(16) . . ?
C01U C01A C00W 120.05(15) . . ?
C01U C01A C01C 120.09(16) . . ?
C016 C01B H01B 119.2 . . ?
C02A C01B C016 121.62(17) . . ?
C02A C01B H01B 119.2 . . ?
C012 C01C C01A 118.76(16) . . ?
C012 C01C C02B 120.25(16) . . ?
C02B C01C C01A 120.98(16) . . ?
C00F C01D C015 118.76(15) . . ?
C00T C01D C00F 118.46(15) . . ?
C00T C01D C015 122.42(16) . . ?
C00A C01E C00X 119.20(15) . . ?
C01V C01E C00A 118.69(15) . . ?
C01V C01E C00X 121.73(16) . . ?
C00G C01F C028 118.17(15) . . ?
C011 C01F C00G 119.39(16) . . ?
C011 C01F C028 122.08(15) . . ?
C007 C01G C00M 117.64(14) . . ?
C007 C01G H01A 107.9 . . ?
C007 C01G H01C 107.9 . . ?
C00M C01G H01A 107.9 . . ?
C00M C01G H01C 107.9 . . ?
H01A C01G H01C 107.2 . . ?
C00J C01H C01S 119.55(16) . . ?
C00J C01H C01W 120.21(16) . . ?
C01S C01H C01W 120.20(16) . . ?
C00Y C01I H01I 119.2 . . ?
C01Y C01I C00Y 121.57(16) . . ?
C01Y C01I H01I 119.2 . . ?
C00X C01J C00L 124.25(16) . . ?
C00X C01J C011 118.57(15) . . ?
C011 C01J C00L 116.17(15) . . ?
C00G C01K C00R 121.59(17) . . ?
C00G C01K H01K 119.2 . . ?
C00R C01K H01K 119.2 . . ?
C00H C01L H01L 119.5 . . ?
C00N C01L C00H 120.93(17) . . ?
C00N C01L H01L 119.5 . . ?
C018 C01M H01M 119.5 . . ?
C022 C01M C018 120.97(16) . . ?
C022 C01M H01M 119.5 . . ?
C019 C01N H01D 109.3 . . ?
C019 C01N H01E 109.3 . . ?
C019 C01N C02O 111.63(16) . . ?
H01D C01N H01E 108.0 . . ?
C02O C01N H01D 109.3 . . ?
C02O C01N H01E 109.3 . . ?
C027 C01O C02S 121.19(19) . . ?
C02G C01O C027 118.22(17) . . ?
C02G C01O C02S 120.59(19) . . ?
C00K C01P H01P 119.1 . . ?
C00K C01P C01X 121.82(17) . . ?
C01X C01P H01P 119.1 . . ?
C00X C01Q H01F 109.7 . . ?
C00X C01Q H01G 109.7 . . ?
C00X C01Q C023 109.92(15) . . ?
H01F C01Q H01G 108.2 . . ?
C023 C01Q H01F 109.7 . . ?
C023 C01Q H01G 109.7 . . ?
C004 C01R H01R 119.7 . . ?
C01X C01R C004 120.58(16) . . ?
C01X C01R H01R 119.7 . . ?
C01H C01S C016 120.45(16) . . ?
C01H C01S C025 121.83(16) . . ?
C025 C01S C016 117.72(17) . . ?
C01W C01T C02T 120.86(16) . . ?
C027 C01T C01W 119.28(18) . . ?
C027 C01T C02T 119.85(17) . . ?
C01A C01U C00S 119.73(16) . . ?
C01A C01U C020 122.17(16) . . ?
C020 C01U C00S 118.09(16) . . ?
C01E C01V H01V 119.5 . . ?
C01E C01V C022 121.08(17) . . ?
C022 C01V H01V 119.5 . . ?
C01T C01W C01H 120.55(16) . . ?
C01T C01W C02C 119.79(16) . . ?
C02C C01W C01H 119.65(16) . . ?
C01P C01X H01X 119.6 . . ?
C01R C01X C01P 120.77(17) . . ?
C01R C01X H01X 119.6 . . ?
C01I C01Y H01Y 119.8 . . ?
C01I C01Y C026 120.31(18) . . ?
C026 C01Y H01Y 119.8 . . ?
C00Z C01Z H01H 109.0 . . ?
C00Z C01Z H01J 109.0 . . ?
C00Z C01Z C02M 112.81(16) . . ?
H01H C01Z H01J 107.8 . . ?
C02M C01Z H01H 109.0 . . ?
C02M C01Z H01J 109.0 . . ?
C00R C020 C01U 120.76(16) . . ?
C00R C020 H020 119.6 . . ?
C01U C020 H020 119.6 . . ?
C015 C021 H02A 109.2 . . ?
C015 C021 H02B 109.2 . . ?
C015 C021 C02D 111.88(15) . . ?
H02A C021 H02B 107.9 . . ?
C02D C021 H02A 109.2 . . ?
C02D C021 H02B 109.2 . . ?
C01M C022 C01V 121.05(17) . . ?
C01M C022 H022 119.5 . . ?
C01V C022 H022 119.5 . . ?
C01Q C023 H02C 108.8 . . ?
C01Q C023 H02D 108.8 . . ?
H02C C023 H02D 107.7 . . ?
C02F C023 C01Q 113.81(15) . . ?
C02F C023 H02C 108.8 . . ?
C02F C023 H02D 108.8 . . ?
C00M C024 H02E 109.2 . . ?
C00M C024 H02F 109.2 . . ?
H02E C024 H02F 107.9 . . ?
C02E C024 C00M 112.09(16) . . ?
C02E C024 H02E 109.2 . . ?
C02E C024 H02F 109.2 . . ?
C01S C025 H025 119.2 . . ?
C02L C025 C01S 121.54(17) . . ?
C02L C025 H025 119.2 . . ?
C01Y C026 H026 120.0 . . ?
C029 C026 C01Y 119.93(17) . . ?
C029 C026 H026 120.0 . . ?
C01O C027 C01T 121.77(19) . . ?
C01O C027 H027 119.1 . . ?
C01T C027 H027 119.1 . . ?
C01F C028 H02G 109.0 . . ?
C01F C028 H02H 109.0 . . ?
C01F C028 C02H 112.89(15) . . ?
H02G C028 H02H 107.8 . . ?
C02H C028 H02G 109.0 . . ?
C02H C028 H02H 109.0 . . ?
C00W C029 H029 119.2 . . ?
C026 C029 C00W 121.59(17) . . ?
C026 C029 H029 119.2 . . ?
C01B C02A H02I 120.1 . . ?
C01B C02A C02L 119.88(18) . . ?
C02L C02A H02I 120.1 . . ?
C01C C02B C02U 120.79(17) . . ?
C02Q C02B C01C 118.49(18) . . ?
C02Q C02B C02U 120.72(18) . . ?
C01W C02C C02W 120.84(17) . . ?
C02G C02C C01W 118.84(18) . . ?
C02G C02C C02W 120.31(18) . . ?
C021 C02D H02J 108.7 . . ?
C021 C02D H02K 108.7 . . ?
H02J C02D H02K 107.6 . . ?
C02P C02D C021 114.17(16) . . ?
C02P C02D H02J 108.7 . . ?
C02P C02D H02K 108.7 . . ?
C024 C02E H02L 109.5 . . ?
C024 C02E H02M 109.5 . . ?
C024 C02E H02N 109.5 . . ?
H02L C02E H02M 109.5 . . ?
H02L C02E H02N 109.5 . . ?
H02M C02E H02N 109.5 . . ?
C023 C02F H02O 108.8 . . ?
C023 C02F H02P 108.8 . . ?
H02O C02F H02P 107.7 . . ?
C02N C02F C023 113.92(17) . . ?
C02N C02F H02O 108.8 . . ?
C02N C02F H02P 108.8 . . ?
C01O C02G C02C 122.10(19) . . ?
C01O C02G H02Q 118.9 . . ?
C02C C02G H02Q 118.9 . . ?
C028 C02H H02R 108.7 . . ?
C028 C02H H02S 108.7 . . ?
H02R C02H H02S 107.6 . . ?
C02R C02H C028 114.07(17) . . ?
C02R C02H H02R 108.7 . . ?
C02R C02H H02S 108.7 . . ?
C012 C02I H02T 119.2 . . ?
C02K C02I C012 121.57(19) . . ?
C02K C02I H02T 119.2 . . ?
C012 C02J H02U 109.5 . . ?
C012 C02J H02V 109.5 . . ?
C012 C02J H02W 109.5 . . ?
H02U C02J H02V 109.5 . . ?
H02U C02J H02W 109.5 . . ?
H02V C02J H02W 109.5 . . ?
C02I C02K C02Q 118.25(18) . . ?
C02I C02K C037 120.9(2) . . ?
C02Q C02K C037 120.9(2) . . ?
C025 C02L C02A 120.64(18) . . ?
C025 C02L H02X 119.7 . . ?
C02A C02L H02X 119.7 . . ?
C01Z C02M H02Y 109.3 . . ?
C01Z C02M H 109.3 . . ?
C01Z C02M C02Y 111.83(18) . . ?
H02Y C02M H 107.9 . . ?
C02Y C02M H02Y 109.3 . . ?
C02Y C02M H 109.3 . . ?
C02F C02N H02Z 109.5 . . ?
C02F C02N HA 109.5 . . ?
C02F C02N HB 109.5 . . ?
H02Z C02N HA 109.5 . . ?
H02Z C02N HB 109.5 . . ?
HA C02N HB 109.5 . . ?
C01N C02O H02 108.9 . . ?
C01N C02O HC 108.9 . . ?
H02 C02O HC 107.7 . . ?
C031 C02O C01N 113.3(2) . . ?
C031 C02O H02 108.9 . . ?
C031 C02O HC 108.9 . . ?
C02D C02P H1 109.3 . . ?
C02D C02P HD 109.3 . . ?
H1 C02P HD 108.0 . . ?
C03E C02P C02D 111.50(19) . . ?
C03E C02P H1 109.3 . . ?
C03E C02P HD 109.3 . . ?
C02B C02Q H2 118.9 . . ?
C02K C02Q C02B 122.15(19) . . ?
C02K C02Q H2 118.9 . . ?
C02H C02R H3 109.0 . . ?
C02H C02R HE 109.0 . . ?
C02H C02R C034 112.8(2) . . ?
H3 C02R HE 107.8 . . ?
C034 C02R H3 109.0 . . ?
C034 C02R HE 109.0 . . ?
C01O C02S H4 109.5 . . ?
C01O C02S HF 109.5 . . ?
C01O C02S HG 109.5 . . ?
H4 C02S HF 109.5 . . ?
H4 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C01T C02T H5 109.5 . . ?
C01T C02T HH 109.5 . . ?
C01T C02T HI 109.5 . . ?
H5 C02T HH 109.5 . . ?
H5 C02T HI 109.5 . . ?
HH C02T HI 109.5 . . ?
C02B C02U H6 109.5 . . ?
C02B C02U HJ 109.5 . . ?
C02B C02U HK 109.5 . . ?
H6 C02U HJ 109.5 . . ?
H6 C02U HK 109.5 . . ?
HJ C02U HK 109.5 . . ?
C02X C02V C02Z 121.6(2) . . ?
C02X C02V C032 117.5(2) . . ?
C032 C02V C02Z 120.9(2) . . ?
C02C C02W H7 109.5 . . ?
C02C C02W HL 109.5 . . ?
C02C C02W HM 109.5 . . ?
H7 C02W HL 109.5 . . ?
H7 C02W HM 109.5 . . ?
HL C02W HM 109.5 . . ?
C02V C02X H9 119.4 . . ?
C039 C02X C02V 121.3(2) . . ?
C039 C02X H9 119.4 . . ?
C02M C02Y H8 109.0 . . ?
C02M C02Y HN 109.0 . . ?
C02M C02Y C03G 112.9(2) . . ?
H8 C02Y HN 107.8 . . ?
C03G C02Y H8 109.0 . . ?
C03G C02Y HN 109.0 . . ?
C02V C02Z H10 109.5 . . ?
C02V C02Z HO 109.5 . . ?
C02V C02Z HP 109.5 . . ?
H10 C02Z HO 109.5 . . ?
H10 C02Z HP 109.5 . . ?
HO C02Z HP 109.5 . . ?
C032 C030 H030 119.6 . . ?
C033 C030 H030 119.6 . . ?
C033 C030 C032 120.8(2) . . ?
C02O C031 H03A 109.0 . . ?
C02O C031 H03B 109.0 . . ?
C02O C031 C035 112.72(19) . . ?
H03A C031 H03B 107.8 . . ?
C035 C031 H03A 109.0 . . ?
C035 C031 H03B 109.0 . . ?
C02V C032 H032 119.5 . . ?
C030 C032 C02V 120.9(2) . . ?
C030 C032 H032 119.5 . . ?
C030 C033 H033 120.4 . . ?
C030 C033 C039 119.2(3) . . ?
C039 C033 H033 120.4 . . ?
C02R C034 H03C 109.5 . . ?
C02R C034 H03D 109.5 . . ?
C02R C034 H03E 109.5 . . ?
H03C C034 H03D 109.5 . . ?
H03C C034 H03E 109.5 . . ?
H03D C034 H03E 109.5 . . ?
C031 C035 H03F 109.5 . . ?
C031 C035 H03G 109.5 . . ?
C031 C035 H03H 109.5 . . ?
H03F C035 H03G 109.5 . . ?
H03F C035 H03H 109.5 . . ?
H03G C035 H03H 109.5 . . ?
C03C C036 C03N 122.0(3) . . ?
C03I C036 C03C 116.6(3) . . ?
C03I C036 C03N 121.4(3) . . ?
C02K C037 H03I 109.5 . . ?
C02K C037 H03J 109.5 . . ?
C02K C037 H03K 109.5 . . ?
H03I C037 H03J 109.5 . . ?
H03I C037 H03K 109.5 . . ?
H03J C037 H03K 109.5 . . ?
C03C C038 H038 120.2 . . ?
C03K C038 H038 120.2 . . ?
C03K C038 C03C 119.6(3) . . ?
C02X C039 H039 119.9 . . ?
C033 C039 C02X 120.3(3) . . ?
C033 C039 H039 119.9 . . ?
C03B C03A H03Y 119.2 . . ?
C03B C03A C03F 121.7(3) . . ?
C03F C03A H03Y 119.2 . . ?
C03A C03B C03H 117.4(3) . . ?
C03A C03B C03L 121.7(3) . . ?
C03H C03B C03L 120.9(3) . . ?
C036 C03C C038 122.0(3) . . ?
C036 C03C H03R 119.0 . . ?
C038 C03C H03R 119.0 . . ?
C03F C03D H03Z 120.6 . . ?
C03F C03D C03J 118.8(3) . . ?
C03J C03D H03Z 120.6 . . ?
C02P C03E H03L 109.5 . . ?
C02P C03E H03M 109.5 . . ?
C02P C03E H03N 109.5 . . ?
H03L C03E H03M 109.5 . . ?
H03L C03E H03N 109.5 . . ?
H03M C03E H03N 109.5 . . ?
C03A C03F H03 119.8 . . ?
C03D C03F C03A 120.4(3) . . ?
C03D C03F H03 119.8 . . ?
C02Y C03G H03O 109.5 . . ?
C02Y C03G H03P 109.5 . . ?
C02Y C03G H03Q 109.5 . . ?
H03O C03G H03P 109.5 . . ?
H03O C03G H03Q 109.5 . . ?
H03P C03G H03Q 109.5 . . ?
C03B C03H H11 119.4 . . ?
C03J C03H C03B 121.1(3) . . ?
C03J C03H H11 119.4 . . ?
C036 C03I H03S 119.8 . . ?
C036 C03I C03M 120.4(3) . . ?
C03M C03I H03S 119.8 . . ?
C03D C03J H12 119.7 . . ?
C03H C03J C03D 120.5(3) . . ?
C03H C03J H12 119.7 . . ?
C038 C03K H03T 119.5 . . ?
C038 C03K C03M 121.1(3) . . ?
C03M C03K H03T 119.5 . . ?
C03B C03L H13 109.5 . . ?
C03B C03L HQ 109.5 . . ?
C03B C03L HR 109.5 . . ?
H13 C03L HQ 109.5 . . ?
H13 C03L HR 109.5 . . ?
HQ C03L HR 109.5 . . ?
C03I C03M H03U 119.9 . . ?
C03K C03M C03I 120.2(3) . . ?
C03K C03M H03U 119.9 . . ?
C036 C03N H03V 109.5 . . ?
C036 C03N H03W 109.5 . . ?
C036 C03N H03X 109.5 . . ?
H03V C03N H03W 109.5 . . ?
H03V C03N H03X 109.5 . . ?
H03W C03N H03X 109.5 . . ?
H14 C03Q HS 109.5 . . ?
H14 C03Q HT 109.5 . . ?
HS C03Q HT 109.5 . . ?
C03R C03Q H14 109.5 . . ?
C03R C03Q HS 109.5 . . ?
C03R C03Q HT 109.5 . . ?
C03O C03R C03Q 119.2(5) . . ?
C03O C03R C03P 120.0 . . ?
C03P C03R C03Q 120.8(5) . . ?
C03R C03O H15 120.0 . . ?
C03R C03O C03S 120.0 . . ?
C03S C03O H15 120.0 . . ?
C03O C03S H16 120.0 . . ?
C03T C03S C03O 120.0 . . ?
C03T C03S H16 120.0 . . ?
C03S C03T H17 120.0 . . ?
C03S C03T C03U 120.0 . . ?
C03U C03T H17 120.0 . . ?
C03T C03U H18 120.0 . . ?
C03T C03U C03P 120.0 . . ?
C03P C03U H18 120.0 . . ?
C03R C03P H19 120.0 . . ?
C03U C03P C03R 120.0 . . ?
C03U C03P H19 120.0 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C03V C5 H5A 120.0 . . ?
C03V C5 C3 120.0 . . ?
C3 C5 H5A 120.0 . . ?
C5 C03V H20 120.0 . . ?
C6 C03V C5 120.0 . . ?
C6 C03V H20 120.0 . . ?
C03V C6 H6A 120.0 . . ?
C03V C6 C4 120.0 . . ?
C4 C6 H6A 120.0 . . ?
C6 C4 H4A 120.0 . . ?
C6 C4 C2 120.0 . . ?
C2 C4 H4A 120.0 . . ?
C4 C2 H2A 120.0 . . ?
C3 C2 C4 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C3 C5 107.4(11) . . ?
C1 C3 C2 132.6(11) . . ?
C2 C3 C5 120.0 . . ?

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
C001 C004 C00V C00K -177.30(16) . . . . ?
C001 C004 C00V C00U 4.2(2) . . . . ?
C001 C004 C01R C01X 176.69(18) . . . . ?
C001 C00B C00C C00Q 153.40(15) . . . . ?
C001 C00B C00C C00Z -34.5(2) . . . . ?
C001 C00B C015 C01D -177.97(16) . . . . ?
C001 C00B C015 C021 10.8(3) . . . . ?
C001 C00O C00P C00Z -10.0(2) . . . . ?
C001 C00O C00P C017 176.78(16) . . . . ?
C002 C00E C014 C017 -2.2(3) . . . . ?
C002 C00O C00P C00Z 170.59(15) . . . . ?
C002 C00O C00P C017 -2.6(2) . . . . ?
C002 C00U C00V C004 -19.1(2) . . . . ?
C002 C00U C00V C00K 162.40(16) . . . . ?
C003 C00D C00T C01D 1.7(3) . . . . ?
C004 C001 C00B C00C -139.79(17) . . . . ?
C004 C001 C00B C015 49.9(3) . . . . ?
C004 C001 C00O C002 -18.9(2) . . . . ?
C004 C001 C00O C00P 161.74(16) . . . . ?
C004 C01R C01X C01P 0.5(3) . . . . ?
C005 C006 C007 C009 14.8(2) . . . . ?
C005 C006 C007 C01G -174.59(15) . . . . ?
C005 C006 C00H C01L 0.9(3) . . . . ?
C005 C008 C00I C009 36.4(2) . . . . ?
C005 C008 C00I C019 -131.42(18) . . . . ?
C005 C008 C016 C01B -166.41(17) . . . . ?
C005 C008 C016 C01S 11.0(2) . . . . ?
C005 C00J C00N C01L -4.2(3) . . . . ?
C005 C00J C01H C01S 1.5(3) . . . . ?
C005 C00J C01H C01W 179.34(16) . . . . ?
C006 C005 C008 C00I -14.5(2) . . . . ?
C006 C005 C008 C016 164.10(15) . . . . ?
C006 C005 C00J C00N 10.3(2) . . . . ?
C006 C005 C00J C01H -170.32(16) . . . . ?
C006 C007 C009 C00I 7.9(2) . . . . ?
C006 C007 C009 C00U 173.78(15) . . . . ?
C006 C007 C01G C00M 69.3(2) . . . . ?
C006 C00H C01L C00N 5.3(3) . . . . ?
C007 C006 C00H C01L -175.58(16) . . . . ?
C007 C009 C00I C008 -33.3(2) . . . . ?
C007 C009 C00I C019 135.19(17) . . . . ?
C007 C009 C00U C002 49.2(3) . . . . ?
C007 C009 C00U C00V -131.70(18) . . . . ?
C008 C005 C006 C007 -11.3(2) . . . . ?
C008 C005 C006 C00H 172.15(16) . . . . ?
C008 C005 C00J C00N -170.53(16) . . . . ?
C008 C005 C00J C01H 8.8(2) . . . . ?
C008 C00I C019 C00K 178.26(16) . . . . ?
C008 C00I C019 C01N 8.1(3) . . . . ?
C008 C016 C01B C02A 179.12(19) . . . . ?
C008 C016 C01S C01H -0.8(3) . . . . ?
C008 C016 C01S C025 178.78(17) . . . . ?
C009 C007 C01G C00M -120.49(18) . . . . ?
C009 C00I C019 C00K 10.9(2) . . . . ?
C009 C00I C019 C01N -159.31(16) . . . . ?
C009 C00U C00V C004 161.78(16) . . . . ?
C009 C00U C00V C00K -16.7(2) . . . . ?
C00A C010 C011 C01F -135.26(19) . . . . ?
C00A C010 C011 C01J 33.7(2) . . . . ?
C00A C010 C013 C003 -165.72(17) . . . . ?
C00A C010 C013 C00F 11.3(3) . . . . ?
C00A C018 C01M C022 0.7(3) . . . . ?
C00A C01E C01V C022 1.5(3) . . . . ?
C00B C001 C004 C00V -168.58(16) . . . . ?
C00B C001 C004 C01R 13.6(3) . . . . ?
C00B C001 C00O C002 164.34(15) . . . . ?
C00B C001 C00O C00P -15.1(2) . . . . ?
C00B C00C C00Q C00F 36.0(2) . . . . ?
C00B C00C C00Q C018 -138.66(18) . . . . ?
C00B C00C C00Z C00P 9.8(3) . . . . ?
C00B C00C C00Z C01Z -164.53(16) . . . . ?
C00B C015 C01D C00F 11.6(2) . . . . ?
C00B C015 C01D C00T -175.45(17) . . . . ?
C00B C015 C021 C02D 93.1(2) . . . . ?
C00C C00B C015 C01D 12.1(2) . . . . ?
C00C C00B C015 C021 -159.10(17) . . . . ?
C00C C00Q C018 C00A -171.75(17) . . . . ?
C00C C00Q C018 C01M 11.5(3) . . . . ?
C00C C00Z C01Z C02M 94.1(2) . . . . ?
C00D C003 C013 C00F -0.2(3) . . . . ?
C00D C003 C013 C010 176.77(17) . . . . ?
C00D C00T C01D C00F 1.5(3) . . . . ?
C00D C00T C01D C015 -171.47(17) . . . . ?
C00E C002 C00O C001 -178.21(16) . . . . ?
C00E C002 C00O C00P 1.2(2) . . . . ?
C00E C002 C00U C009 16.2(3) . . . . ?
C00E C002 C00U C00V -162.86(16) . . . . ?
C00E C014 C017 C00P 0.7(3) . . . . ?
C00F C00Q C018 C00A 13.7(3) . . . . ?
C00F C00Q C018 C01M -163.09(17) . . . . ?
C00G C00S C01U C01A -173.88(16) . . . . ?
C00G C00S C01U C020 5.3(2) . . . . ?
C00G C01F C028 C02H -75.8(2) . . . . ?
C00H C006 C007 C009 -168.76(16) . . . . ?
C00H C006 C007 C01G 1.8(2) . . . . ?
C00I C008 C016 C01B 12.1(3) . . . . ?
C00I C008 C016 C01S -170.47(16) . . . . ?
C00I C009 C00U C002 -144.42(17) . . . . ?
C00I C009 C00U C00V 34.7(2) . . . . ?
C00I C019 C01N C02O 96.7(2) . . . . ?
C00J C005 C006 C007 167.91(15) . . . . ?
C00J C005 C006 C00H -8.7(2) . . . . ?
C00J C005 C008 C00I 166.32(15) . . . . ?
C00J C005 C008 C016 -15.1(2) . . . . ?
C00J C00N C01L C00H -3.6(3) . . . . ?
C00J C01H C01S C016 -5.4(3) . . . . ?
C00J C01H C01S C025 175.02(18) . . . . ?
C00J C01H C01W C01T -77.6(2) . . . . ?
C00J C01H C01W C02C 102.7(2) . . . . ?
C00K C019 C01N C02O -73.8(2) . . . . ?
C00K C01P C01X C01R 0.7(3) . . . . ?
C00L C00S C01U C01A 5.6(2) . . . . ?
C00L C00S C01U C020 -175.21(16) . . . . ?
C00L C00Y C01I C01Y 174.31(17) . . . . ?
C00N C00J C01H C01S -179.18(17) . . . . ?
C00N C00J C01H C01W -1.3(3) . . . . ?
C00O C001 C004 C00V 14.8(2) . . . . ?
C00O C001 C004 C01R -162.95(17) . . . . ?
C00O C001 C00B C00C 36.9(2) . . . . ?
C00O C001 C00B C015 -133.46(18) . . . . ?
C00O C002 C00E C014 1.2(3) . . . . ?
C00O C002 C00U C009 -165.91(16) . . . . ?
C00O C002 C00U C00V 15.0(2) . . . . ?
C00O C00P C00Z C00C 12.9(2) . . . . ?
C00O C00P C00Z C01Z -172.50(16) . . . . ?
C00O C00P C017 C014 1.7(3) . . . . ?
C00P C00Z C01Z C02M -80.3(2) . . . . ?
C00Q C00C C00Z C00P -179.10(16) . . . . ?
C00Q C00C C00Z C01Z 6.6(3) . . . . ?
C00Q C00F C013 C003 -176.79(16) . . . . ?
C00Q C00F C013 C010 6.1(3) . . . . ?
C00Q C00F C01D C00T 176.15(17) . . . . ?
C00Q C00F C01D C015 -10.6(2) . . . . ?
C00Q C018 C01M C022 177.53(18) . . . . ?
C00S C00G C01F C011 8.2(2) . . . . ?
C00S C00G C01F C028 -178.59(16) . . . . ?
C00S C00G C01K C00R 0.7(3) . . . . ?
C00S C00L C00Y C00W 10.7(2) . . . . ?
C00S C00L C00Y C01I -164.11(16) . . . . ?
C00S C00L C01J C00X -134.39(18) . . . . ?
C00S C00L C01J C011 33.9(2) . . . . ?
C00S C01U C020 C00R -2.6(3) . . . . ?
C00U C002 C00E C014 179.10(17) . . . . ?
C00U C002 C00O C001 3.8(2) . . . . ?
C00U C002 C00O C00P -176.77(16) . . . . ?
C00U C009 C00I C008 159.48(14) . . . . ?
C00U C009 C00I C019 -32.0(2) . . . . ?
C00V C004 C01R C01X -1.1(3) . . . . ?
C00V C00K C019 C00I 8.2(3) . . . . ?
C00V C00K C019 C01N 178.85(16) . . . . ?
C00V C00K C01P C01X -1.2(3) . . . . ?
C00W C00Y C01I C01Y -0.6(3) . . . . ?
C00W C01A C01C C012 87.1(2) . . . . ?
C00W C01A C01C C02B -92.4(2) . . . . ?
C00W C01A C01U C00S 4.9(2) . . . . ?
C00W C01A C01U C020 -174.24(16) . . . . ?
C00X C01E C01V C022 -171.31(18) . . . . ?
C00X C01Q C023 C02F -63.73(19) . . . . ?
C00Y C00L C00S C00G 166.08(16) . . . . ?
C00Y C00L C00S C01U -13.4(2) . . . . ?
C00Y C00L C01J C00X 48.5(3) . . . . ?
C00Y C00L C01J C011 -143.19(17) . . . . ?
C00Y C00W C01A C01C 178.59(16) . . . . ?
C00Y C00W C01A C01U -7.5(3) . . . . ?
C00Y C00W C029 C026 3.6(3) . . . . ?
C00Y C01I C01Y C026 3.1(3) . . . . ?
C00Z C00C C00Q C00F -135.47(19) . . . . ?
C00Z C00C C00Q C018 49.9(3) . . . . ?
C00Z C00P C017 C014 -171.13(17) . . . . ?
C00Z C01Z C02M C02Y 175.23(17) . . . . ?
C010 C00A C018 C00Q 3.6(3) . . . . ?
C010 C00A C018 C01M -179.51(17) . . . . ?
C010 C00A C01E C00X -8.6(3) . . . . ?
C010 C00A C01E C01V 178.40(17) . . . . ?
C010 C011 C01F C00G -176.30(16) . . . . ?
C010 C011 C01F C028 10.7(3) . . . . ?
C010 C011 C01J C00L 153.95(15) . . . . ?
C010 C011 C01J C00X -37.0(2) . . . . ?
C011 C010 C013 C003 9.2(3) . . . . ?
C011 C010 C013 C00F -173.85(16) . . . . ?
C011 C01F C028 C02H 97.3(2) . . . . ?
C012 C01C C02B C02Q -0.5(3) . . . . ?
C012 C01C C02B C02U 179.9(2) . . . . ?
C012 C02I C02K C02Q -0.9(3) . . . . ?
C012 C02I C02K C037 179.5(2) . . . . ?
C013 C003 C00D C00T -2.3(3) . . . . ?
C013 C00F C00Q C00C 166.54(16) . . . . ?
C013 C00F C00Q C018 -18.5(3) . . . . ?
C013 C00F C01D C00T -4.1(3) . . . . ?
C013 C00F C01D C015 169.21(16) . . . . ?
C013 C010 C011 C01F 49.7(3) . . . . ?
C013 C010 C011 C01J -141.29(17) . . . . ?
C015 C00B C00C C00Q -35.7(2) . . . . ?
C015 C00B C00C C00Z 136.41(18) . . . . ?
C015 C021 C02D C02P -64.0(2) . . . . ?
C016 C008 C00I C009 -142.13(17) . . . . ?
C016 C008 C00I C019 50.0(3) . . . . ?
C016 C01B C02A C02L 1.5(3) . . . . ?
C016 C01S C025 C02L 2.7(3) . . . . ?
C017 C00P C00Z C00C -174.29(17) . . . . ?
C017 C00P C00Z C01Z 0.3(3) . . . . ?
C018 C00A C010 C011 168.66(16) . . . . ?
C018 C00A C010 C013 -16.1(3) . . . . ?
C018 C00A C01E C00X 171.18(16) . . . . ?
C018 C00A C01E C01V -1.9(3) . . . . ?
C018 C01M C022 C01V -1.1(3) . . . . ?
C019 C00K C00V C004 176.46(16) . . . . ?
C019 C00K C00V C00U -5.0(2) . . . . ?
C019 C00K C01P C01X -176.95(18) . . . . ?
C019 C01N C02O C031 -171.19(17) . . . . ?
C01A C00W C00Y C00L -0.3(2) . . . . ?
C01A C00W C00Y C01I 174.82(16) . . . . ?
C01A C00W C029 C026 -173.83(17) . . . . ?
C01A C01C C02B C02Q 178.95(19) . . . . ?
C01A C01C C02B C02U -0.6(3) . . . . ?
C01A C01U C020 C00R 176.57(17) . . . . ?
C01B C016 C01S C01H 176.70(17) . . . . ?
C01B C016 C01S C025 -3.7(3) . . . . ?
C01B C02A C02L C025 -2.7(3) . . . . ?
C01C C012 C02I C02K 0.3(3) . . . . ?
C01C C01A C01U C00S 178.74(16) . . . . ?
C01C C01A C01U C020 -0.4(3) . . . . ?
C01C C02B C02Q C02K -0.1(3) . . . . ?
C01D C00F C00Q C00C -13.7(2) . . . . ?
C01D C00F C00Q C018 161.26(17) . . . . ?
C01D C00F C013 C003 3.4(2) . . . . ?
C01D C00F C013 C010 -173.71(16) . . . . ?
C01D C015 C021 C02D -78.2(2) . . . . ?
C01E C00A C010 C011 -11.6(3) . . . . ?
C01E C00A C010 C013 163.63(17) . . . . ?
C01E C00A C018 C00Q -176.15(17) . . . . ?
C01E C00A C018 C01M 0.8(3) . . . . ?
C01E C00X C01J C00L -174.73(16) . . . . ?
C01E C00X C01J C011 17.2(3) . . . . ?
C01E C00X C01Q C023 -72.2(2) . . . . ?
C01E C01V C022 C01M -0.1(3) . . . . ?
C01F C00G C00S C00L -10.1(2) . . . . ?
C01F C00G C00S C01U 169.43(15) . . . . ?
C01F C00G C01K C00R -172.87(17) . . . . ?
C01F C011 C01J C00L -36.2(2) . . . . ?
C01F C011 C01J C00X 132.85(18) . . . . ?
C01F C028 C02H C02R -67.2(2) . . . . ?
C01G C007 C009 C00I -162.09(15) . . . . ?
C01G C007 C009 C00U 3.8(3) . . . . ?
C01G C00M C024 C02E -175.42(16) . . . . ?
C01H C00J C00N C01L 176.46(17) . . . . ?
C01H C01S C025 C02L -177.7(2) . . . . ?
C01H C01W C02C C02G 179.51(17) . . . . ?
C01H C01W C02C C02W -1.3(3) . . . . ?
C01I C01Y C026 C029 -2.2(3) . . . . ?
C01J C00L C00S C00G -11.2(2) . . . . ?
C01J C00L C00S C01U 169.33(15) . . . . ?
C01J C00L C00Y C00W -172.20(16) . . . . ?
C01J C00L C00Y C01I 12.9(3) . . . . ?
C01J C00X C01E C00A 5.8(3) . . . . ?
C01J C00X C01E C01V 178.62(18) . . . . ?
C01J C00X C01Q C023 97.23(19) . . . . ?
C01J C011 C01F C00G 15.0(2) . . . . ?
C01J C011 C01F C028 -157.97(16) . . . . ?
C01K C00G C00S C00L 176.13(16) . . . . ?
C01K C00G C00S C01U -4.4(2) . . . . ?
C01K C00G C01F C011 -178.33(17) . . . . ?
C01K C00G C01F C028 -5.1(3) . . . . ?
C01K C00R C020 C01U -1.1(3) . . . . ?
C01N C02O C031 C035 68.9(3) . . . . ?
C01P C00K C00V C004 0.6(3) . . . . ?
C01P C00K C00V C00U 179.09(17) . . . . ?
C01P C00K C019 C00I -176.12(18) . . . . ?
C01P C00K C019 C01N -5.5(3) . . . . ?
C01Q C00X C01E C00A 175.52(16) . . . . ?
C01Q C00X C01E C01V -11.7(3) . . . . ?
C01Q C00X C01J C00L 15.9(3) . . . . ?
C01Q C00X C01J C011 -152.12(17) . . . . ?
C01Q C023 C02F C02N -70.5(2) . . . . ?
C01R C004 C00V C00K 0.6(2) . . . . ?
C01R C004 C00V C00U -177.95(16) . . . . ?
C01S C016 C01B C02A 1.7(3) . . . . ?
C01S C01H C01W C01T 100.2(2) . . . . ?
C01S C01H C01W C02C -79.4(2) . . . . ?
C01S C025 C02L C02A 0.5(4) . . . . ?
C01T C01W C02C C02G -0.1(3) . . . . ?
C01T C01W C02C C02W 179.03(19) . . . . ?
C01U C01A C01C C012 -86.8(2) . . . . ?
C01U C01A C01C C02B 93.7(2) . . . . ?
C01W C01H C01S C016 176.75(16) . . . . ?
C01W C01H C01S C025 -2.8(3) . . . . ?
C01W C01T C027 C01O -0.8(3) . . . . ?
C01W C02C C02G C01O 0.3(3) . . . . ?
C01Y C026 C029 C00W -1.2(3) . . . . ?
C01Z C02M C02Y C03G -71.4(2) . . . . ?
C020 C00R C01K C00G 2.1(3) . . . . ?
C021 C015 C01D C00F -176.89(16) . . . . ?
C021 C015 C01D C00T -3.9(3) . . . . ?
C021 C02D C02P C03E -176.3(2) . . . . ?
C024 C00M C01G C007 178.76(15) . . . . ?
C027 C01O C02G C02C -0.7(3) . . . . ?
C027 C01T C01W C01H -179.29(17) . . . . ?
C027 C01T C01W C02C 0.3(3) . . . . ?
C028 C02H C02R C034 -175.93(18) . . . . ?
C029 C00W C00Y C00L -177.79(16) . . . . ?
C029 C00W C00Y C01I -2.7(2) . . . . ?
C029 C00W C01A C01C -4.0(3) . . . . ?
C029 C00W C01A C01U 169.93(16) . . . . ?
C02G C01O C027 C01T 0.9(3) . . . . ?
C02I C012 C01C C01A -179.03(17) . . . . ?
C02I C012 C01C C02B 0.4(3) . . . . ?
C02I C02K C02Q C02B 0.8(4) . . . . ?
C02J C012 C01C C01A 0.8(3) . . . . ?
C02J C012 C01C C02B -179.76(19) . . . . ?
C02J C012 C02I C02K -179.5(2) . . . . ?
C02S C01O C027 C01T -178.49(18) . . . . ?
C02S C01O C02G C02C 178.72(19) . . . . ?
C02T C01T C01W C01H -0.1(3) . . . . ?
C02T C01T C01W C02C 179.57(19) . . . . ?
C02T C01T C027 C01O -179.99(19) . . . . ?
C02U C02B C02Q C02K 179.5(2) . . . . ?
C02V C02X C039 C033 0.5(4) . . . . ?
C02W C02C C02G C01O -178.9(2) . . . . ?
C02X C02V C032 C030 -0.5(3) . . . . ?
C02Z C02V C02X C039 -178.6(2) . . . . ?
C02Z C02V C032 C030 177.9(2) . . . . ?
C030 C033 C039 C02X -0.2(4) . . . . ?
C032 C02V C02X C039 -0.1(4) . . . . ?
C032 C030 C033 C039 -0.5(4) . . . . ?
C033 C030 C032 C02V 0.8(4) . . . . ?
C036 C03I C03M C03K -1.0(5) . . . . ?
C037 C02K C02Q C02B -179.5(2) . . . . ?
C038 C03K C03M C03I 1.2(6) . . . . ?
C03A C03B C03H C03J 2.5(4) . . . . ?
C03B C03A C03F C03D -0.8(5) . . . . ?
C03B C03H C03J C03D -1.7(5) . . . . ?
C03C C036 C03I C03M 0.4(4) . . . . ?
C03C C038 C03K C03M -0.9(5) . . . . ?
C03F C03A C03B C03H -1.3(4) . . . . ?
C03F C03A C03B C03L 178.4(3) . . . . ?
C03F C03D C03J C03H -0.4(5) . . . . ?
C03I C036 C03C C038 -0.1(4) . . . . ?
C03J C03D C03F C03A 1.6(5) . . . . ?
C03K C038 C03C C036 0.3(4) . . . . ?
C03L C03B C03H C03J -177.2(3) . . . . ?
C03N C036 C03C C038 -178.3(3) . . . . ?
C03N C036 C03I C03M 178.6(3) . . . . ?
C03Q C03R C03O C03S -179.4(6) . . . . ?
C03Q C03R C03P C03U 179.3(6) . . . . ?
C03R C03O C03S C03T 0.0 . . . . ?
C03O C03R C03P C03U 0.0 . . . . ?
C03O C03S C03T C03U 0.0 . . . . ?
C03S C03T C03U C03P 0.0 . . . . ?
C03T C03U C03P C03R 0.0 . . . . ?
C03P C03R C03O C03S 0.0 . . . . ?
C5 C03V C6 C4 0.0 . . . . ?
C03V C5 C3 C1 -179.4(11) . . . . ?
C03V C5 C3 C2 0.0 . . . . ?
C03V C6 C4 C2 0.0 . . . . ?
C6 C4 C2 C3 0.0 . . . . ?
C4 C2 C3 C1 179.2(14) . . . . ?
C4 C2 C3 C5 0.0 . . . . ?
C3 C5 C03V C6 0.0 . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2248471'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H54)'
_chemical_formula_sum            'C116 H108'
_chemical_formula_weight         1502.02
_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 0.0181 0.0091 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.1031(13)
_cell_length_b                   18.2874(6)
_cell_length_c                   30.6172(10)
_cell_angle_alpha                90
_cell_angle_beta                 123.328(2)
_cell_angle_gamma                90
_cell_volume                     17357.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100.0
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      66.78
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1580 before and 0.1081 after correction.
The Ratio of minimum to maximum transmission is 0.6168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            154547
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.970
_diffrn_reflns_theta_max         66.970
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12636
_reflns_number_total             15370
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         15370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.043
_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)+(0.0746P)²+17.4962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H02L(0.65) H02M(0.65) H02N(0.35) H02O(0.35) C035(0.65) H03G(0.65)
 H03H(0.65) C038(0.65) H03L(0.65) H03M(0.65) H03N(0.65) C1(0.35) H1A(0.35)
 H1B(0.35) H1C(0.35) C2(0.35) H2A(0.35) H2B(0.35)
3.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C01E(H01H,H01J), C01N(H01A,H01C), C01S(H01K,H01M), C01X(H01E,
 H01F), C023(H02A,H02B), C02C(H02D,H02E), C02I(H1,HB), C02L(H02L,H02M),
 C02L(H02N,H02O), C02V(H7,HI), C02X(H9,HL), C035(H03G,H03H), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00K(H00K), C00M(H00M), C00T(H00T), C00V(H00V),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C015(H015), C019(H019),
 C01B(H01B), C01C(H01G), C01D(H01D), C01I(H01I), C01L(H01L), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01V(H01V), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C024(H024), C026(H026), C029(H029), C02B(H02C), C02E(H02F),
 C02H(H02J), C02J(H02K), C02M(H02P), C02O(H3), C02T(H5), C02Z(H02Z)
3.c Idealised Me refined as rotating group:
 C02A(H02,H,HA), C02G(H02G,H02H,H02I), C02K(H2,HC,HD), C02N(H02Q,H02R,H02S),
 C02Q(H4,HE,HF), C02R(H02T,H02U,H02V), C02U(H6,HG,HH), C02W(H8,HJ,HK),
 C02Y(H02W,H02X,H02Y), C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C033(H03O,
 H03P,H03Q), C034(H03R,H03S,H03T), C036(H03I,H03J,H03K), C037(H03U,H03V,H03W),
 C038(H03L,H03M,H03N), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C001 C 0.84094(5) 0.62336(9) 0.73860(6) 0.0177(3) Uani 1 1 d . . . . .
C002 C 0.72295(6) 0.41870(9) 0.64701(6) 0.0168(3) Uani 1 1 d . . . . .
C003 C 0.76670(6) 0.57503(9) 0.67386(6) 0.0177(3) Uani 1 1 d . . . . .
C004 C 0.75940(5) 0.44295(9) 0.64711(6) 0.0167(3) Uani 1 1 d . . . . .
C005 C 0.70435(6) 0.95589(9) 0.66710(6) 0.0184(4) Uani 1 1 d . . . . .
C006 C 0.73905(6) 1.00793(9) 0.68224(6) 0.0184(4) Uani 1 1 d . . . . .
C007 C 0.70359(6) 0.89139(9) 0.64395(6) 0.0185(4) Uani 1 1 d . . . . .
C008 C 0.70487(6) 0.33259(9) 0.57594(6) 0.0172(3) Uani 1 1 d . . . . .
C009 C 0.79506(6) 0.63653(9) 0.70346(6) 0.0182(3) Uani 1 1 d . . . . .
C00A C 0.92762(6) 0.59439(10) 0.81677(7) 0.0201(4) Uani 1 1 d . . . . .
C00B C 0.69481(6) 0.36523(9) 0.60971(6) 0.0175(3) Uani 1 1 d . . . . .
C00C C 0.65636(6) 0.34678(9) 0.60751(7) 0.0198(4) Uani 1 1 d . . . . .
H00C H 0.636212 0.313973 0.581342 0.024 Uiso 1 1 calc R U . . .
C00D C 0.67281(6) 0.28340(9) 0.53309(7) 0.0188(4) Uani 1 1 d . . . . .
C00E C 0.77076(6) 0.92354(9) 0.64874(6) 0.0189(4) Uani 1 1 d . . . . .
C00F C 0.80806(6) 0.89757(10) 0.65128(7) 0.0213(4) Uani 1 1 d . . . . .
C00G C 0.85796(5) 0.55446(9) 0.74022(6) 0.0175(3) Uani 1 1 d . . . . .
C00H C 0.81503(6) 0.41434(9) 0.62923(6) 0.0181(4) Uani 1 1 d . . . . .
C00I C 0.83098(5) 0.50349(9) 0.69752(6) 0.0171(3) Uani 1 1 d . . . . .
C00J C 0.75903(6) 0.30891(10) 0.55449(7) 0.0216(4) Uani 1 1 d . . . . .
H00J H 0.740789 0.273149 0.529490 0.026 Uiso 1 1 calc R U . . .
C00K C 0.71420(6) 0.44453(9) 0.68425(7) 0.0189(4) Uani 1 1 d . . . . .
H00K H 0.733877 0.477218 0.710933 0.023 Uiso 1 1 calc R U . . .
C00L C 0.52080(6) 0.73270(11) 0.55563(7) 0.0251(4) Uani 1 1 d . . . . .
C00M C 0.74235(6) 1.07278(9) 0.70732(7) 0.0217(4) Uani 1 1 d . . . . .
H00M H 0.719046 1.087781 0.709848 0.026 Uiso 1 1 calc R U . . .
C00N C 0.74501(6) 0.34708(9) 0.58304(6) 0.0179(3) Uani 1 1 d . . . . .
C00O C 0.86851(6) 0.68130(9) 0.77143(6) 0.0189(4) Uani 1 1 d . . . . .
C00P C 0.77275(5) 0.40188(9) 0.61973(6) 0.0164(3) Uani 1 1 d . . . . .
C00Q C 0.84495(5) 0.46259(9) 0.67207(6) 0.0179(3) Uani 1 1 d . . . . .
C00R C 0.71885(6) 0.59201(9) 0.63788(7) 0.0191(4) Uani 1 1 d . . . . .
H00A H 0.710042 0.623786 0.656620 0.023 Uiso 1 1 calc R U . . .
H00B H 0.702304 0.545860 0.629056 0.023 Uiso 1 1 calc R U . . .
C00S C 0.66749(6) 0.81773(9) 0.54840(7) 0.0205(4) Uani 1 1 d . . . . .
C00T C 0.77957(6) 0.70566(9) 0.70273(7) 0.0206(4) Uani 1 1 d . . . . .
H00T H 0.749435 0.714630 0.680839 0.025 Uiso 1 1 calc R U . . .
C00U C 0.89999(6) 0.53658(9) 0.78367(6) 0.0181(3) Uani 1 1 d . . . . .
C00V C 0.64808(6) 0.37543(10) 0.64232(7) 0.0213(4) Uani 1 1 d . . . . .
H00V H 0.622078 0.363271 0.639739 0.026 Uiso 1 1 calc R U . . .
C00W C 0.77397(6) 0.98698(9) 0.67665(6) 0.0188(4) Uani 1 1 d . . . . .
C00X C 0.78414(6) 0.50843(9) 0.67487(6) 0.0178(3) Uani 1 1 d . . . . .
C00Y C 0.72878(6) 0.88556(9) 0.62022(7) 0.0179(3) Uani 1 1 d . . . . .
C00Z C 0.91473(6) 0.46318(10) 0.79687(7) 0.0210(4) Uani 1 1 d . . . . .
H00Z H 0.896012 0.424324 0.776354 0.025 Uiso 1 1 calc R U . . .
C010 C 0.60053(6) 0.73944(10) 0.59569(7) 0.0217(4) Uani 1 1 d . . . . .
C011 C 0.82634(6) 0.37453(10) 0.60009(7) 0.0222(4) Uani 1 1 d . . . . .
H011 H 0.853874 0.382258 0.605618 0.027 Uiso 1 1 calc R U . . .
C012 C 0.80727(6) 0.76313(10) 0.73357(7) 0.0232(4) Uani 1 1 d . . . . .
H012 H 0.795680 0.810282 0.731475 0.028 Uiso 1 1 calc R U . . .
C013 C 0.85066(6) 0.75169(10) 0.76645(7) 0.0220(4) Uani 1 1 d . . . . .
H013 H 0.869039 0.791323 0.786171 0.026 Uiso 1 1 calc R U . . .
C014 C 0.81222(6) 1.03084(10) 0.70109(7) 0.0217(4) Uani 1 1 d . . . . .
C015 C 0.67814(6) 0.42319(10) 0.68224(7) 0.0210(4) Uani 1 1 d . . . . .
H015 H 0.673159 0.440446 0.707752 0.025 Uiso 1 1 calc R U . . .
C016 C 0.91283(6) 0.66688(10) 0.80786(7) 0.0204(4) Uani 1 1 d . . . . .
C017 C 0.62464(6) 0.76278(9) 0.64812(7) 0.0207(4) Uani 1 1 d . . . . .
C018 C 0.67006(6) 0.20966(10) 0.54273(7) 0.0229(4) Uani 1 1 d . . . . .
C019 C 0.97034(6) 0.57540(10) 0.85949(7) 0.0247(4) Uani 1 1 d . . . . .
H019 H 0.989640 0.613049 0.881008 0.030 Uiso 1 1 calc R U . . .
C01A C 0.56001(6) 0.69598(10) 0.57527(7) 0.0219(4) Uani 1 1 d . . . . .
C01B C 0.68785(6) 0.82492(10) 0.72138(7) 0.0231(4) Uani 1 1 d . . . . .
H01B H 0.714058 0.851028 0.734946 0.028 Uiso 1 1 calc R U . . .
C01C C 0.61242(6) 0.26835(11) 0.44400(7) 0.0250(4) Uani 1 1 d . . . . .
H01G H 0.592963 0.288379 0.410271 0.030 Uiso 1 1 calc R U . . .
C01D C 0.48355(6) 0.69154(12) 0.53782(7) 0.0287(4) Uani 1 1 d . . . . .
H01D H 0.457139 0.716236 0.525745 0.034 Uiso 1 1 calc R U . . .
C01E C 0.88937(6) 0.47408(10) 0.68168(7) 0.0208(4) Uani 1 1 d . . . . .
H01H H 0.910395 0.485033 0.719121 0.025 Uiso 1 1 calc R U . . .
H01J H 0.898702 0.428620 0.673095 0.025 Uiso 1 1 calc R U . . .
C01F C 0.67245(6) 0.83289(9) 0.63131(7) 0.0193(4) Uani 1 1 d . . . . .
C01G C 0.70870(6) 0.85665(9) 0.57067(7) 0.0196(4) Uani 1 1 d . . . . .
C01H C 0.84603(6) 0.94242(11) 0.67516(7) 0.0248(4) Uani 1 1 d . . . . .
C01I C 0.59176(6) 0.73265(10) 0.50960(7) 0.0247(4) Uani 1 1 d . . . . .
H01I H 0.566086 0.704810 0.495738 0.030 Uiso 1 1 calc R U . . .
C01J C 0.65176(6) 0.80226(9) 0.58120(7) 0.0197(4) Uani 1 1 d . . . . .
C01K C 0.61458(6) 0.75662(9) 0.56250(7) 0.0212(4) Uani 1 1 d . . . . .
C01L C 0.67559(6) 0.80491(9) 0.75420(7) 0.0244(4) Uani 1 1 d . . . . .
H01L H 0.693290 0.816732 0.790312 0.029 Uiso 1 1 calc R U . . .
C01M C 0.94341(6) 0.72868(10) 0.83539(7) 0.0247(4) Uani 1 1 d . . . . .
C01N C 0.66791(6) 0.97984(10) 0.67281(7) 0.0208(4) Uani 1 1 d . . . . .
H01A H 0.680230 1.004731 0.706879 0.025 Uiso 1 1 calc R U . . .
H01C H 0.652063 0.936137 0.672579 0.025 Uiso 1 1 calc R U . . .
C01O C 0.66215(6) 0.80752(9) 0.66704(7) 0.0210(4) Uani 1 1 d . . . . .
C01P C 0.84761(6) 1.00893(11) 0.69908(7) 0.0247(4) Uani 1 1 d . . . . .
C01Q C 0.79837(6) 0.32304(10) 0.56258(7) 0.0237(4) Uani 1 1 d . . . . .
H01Q H 0.806946 0.297759 0.542613 0.028 Uiso 1 1 calc R U . . .
C01R C 0.81022(6) 0.82684(10) 0.63326(7) 0.0245(4) Uani 1 1 d . . . . .
H01R H 0.786300 0.794712 0.620112 0.029 Uiso 1 1 calc R U . . .
C01S C 0.70748(6) 0.62999(10) 0.58722(7) 0.0227(4) Uani 1 1 d . . . . .
H01K H 0.677756 0.649519 0.569363 0.027 Uiso 1 1 calc R U . . .
H01M H 0.727258 0.671836 0.595941 0.027 Uiso 1 1 calc R U . . .
C01T C 0.77932(6) 1.11722(10) 0.72922(7) 0.0245(4) Uani 1 1 d . . . . .
H01T H 0.780366 1.162076 0.745530 0.029 Uiso 1 1 calc R U . . .
C01U C 0.64404(6) 0.31313(10) 0.48318(7) 0.0206(4) Uani 1 1 d . . . . .
C01V C 0.81351(6) 1.09636(10) 0.72718(7) 0.0251(4) Uani 1 1 d . . . . .
H01V H 0.838703 1.125923 0.743397 0.030 Uiso 1 1 calc R U . . .
C01W C 0.88738(6) 1.05601(11) 0.72610(8) 0.0287(4) Uani 1 1 d . . . . .
C01X C 0.69745(6) 0.93097(10) 0.49411(7) 0.0258(4) Uani 1 1 d . . . . .
H01E H 0.705272 0.931778 0.467970 0.031 Uiso 1 1 calc R U . . .
H01F H 0.666493 0.918150 0.475565 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.60860(6) 0.19532(11) 0.45294(8) 0.0268(4) Uani 1 1 d . . . . .
C01Z C 0.98360(6) 0.50497(11) 0.86967(7) 0.0279(4) Uani 1 1 d . . . . .
H01Z H 1.012099 0.493882 0.897937 0.033 Uiso 1 1 calc R U . . .
C020 C 0.95537(6) 0.44748(10) 0.83855(7) 0.0255(4) Uani 1 1 d . . . . .
H020 H 0.964695 0.398099 0.846665 0.031 Uiso 1 1 calc R U . . .
C021 C 0.61217(6) 0.74482(10) 0.68365(7) 0.0238(4) Uani 1 1 d . . . . .
H021 H 0.586585 0.717415 0.671482 0.029 Uiso 1 1 calc R U . . .
C022 C 0.63767(6) 0.16676(10) 0.50221(8) 0.0263(4) Uani 1 1 d . . . . .
H022 H 0.635545 0.116636 0.508644 0.032 Uiso 1 1 calc R U . . .
C023 C 0.72401(6) 0.87111(10) 0.53468(7) 0.0213(4) Uani 1 1 d . . . . .
H02A H 0.722027 0.825314 0.516229 0.026 Uiso 1 1 calc R U . . .
H02B H 0.754682 0.886113 0.555860 0.026 Uiso 1 1 calc R U . . .
C024 C 0.60652(6) 0.74938(10) 0.47873(7) 0.0265(4) Uani 1 1 d . . . . .
H024 H 0.590789 0.733303 0.443419 0.032 Uiso 1 1 calc R U . . .
C025 C 0.56134(6) 0.61957(10) 0.57594(7) 0.0256(4) Uani 1 1 d . . . . .
C026 C 0.64461(6) 0.79001(10) 0.49810(7) 0.0239(4) Uani 1 1 d . . . . .
H026 H 0.654850 0.798591 0.476121 0.029 Uiso 1 1 calc R U . . .
C027 C 0.48384(6) 0.61616(12) 0.53720(7) 0.0300(4) Uani 1 1 d . . . . .
C028 C 0.96382(6) 0.75928(11) 0.81227(8) 0.0312(4) Uani 1 1 d . . . . .
C029 C 0.84569(7) 0.80414(11) 0.63440(8) 0.0304(4) Uani 1 1 d . . . . .
H029 H 0.846290 0.756657 0.622226 0.036 Uiso 1 1 calc R U . . .
C02A C 0.64764(6) 0.39241(10) 0.47234(7) 0.0273(4) Uani 1 1 d . . . . .
H02 H 0.647512 0.423270 0.498423 0.041 Uiso 1 1 calc R U . . .
H H 0.623146 0.405471 0.437363 0.041 Uiso 1 1 calc R U . . .
HA H 0.674603 0.399966 0.474203 0.041 Uiso 1 1 calc R U . . .
C02B C 0.63641(6) 0.76642(10) 0.73446(7) 0.0249(4) Uani 1 1 d . . . . .
H02C H 0.626980 0.755602 0.756989 0.030 Uiso 1 1 calc R U . . .
C02C C 0.70397(7) 1.00735(11) 0.51731(8) 0.0306(4) Uani 1 1 d . . . . .
H02D H 0.681985 1.040445 0.490054 0.037 Uiso 1 1 calc R U . . .
H02E H 0.699107 1.005396 0.546014 0.037 Uiso 1 1 calc R U . . .
C02D C 0.95196(6) 0.75571(11) 0.88296(8) 0.0294(4) Uani 1 1 d . . . . .
C02E C 0.52304(6) 0.58066(11) 0.55600(8) 0.0302(4) Uani 1 1 d . . . . .
H02F H 0.523641 0.528763 0.555191 0.036 Uiso 1 1 calc R U . . .
C02F C 0.88966(7) 1.11834(12) 0.70115(8) 0.0326(5) Uani 1 1 d . . . . .
C02G C 0.51859(7) 0.81491(12) 0.55194(9) 0.0355(5) Uani 1 1 d . . . . .
H02G H 0.540980 0.835959 0.585617 0.053 Uiso 1 1 calc R U . . .
H02H H 0.490166 0.831362 0.542994 0.053 Uiso 1 1 calc R U . . .
H02I H 0.523181 0.830877 0.524796 0.053 Uiso 1 1 calc R U . . .
C02H C 0.88210(6) 0.91706(12) 0.67398(8) 0.0313(4) Uani 1 1 d . . . . .
H02J H 0.906888 0.947268 0.687786 0.038 Uiso 1 1 calc R U . . .
C02I C 0.71055(7) 0.57896(12) 0.55002(8) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.741114 0.565251 0.565811 0.039 Uiso 1 1 calc R U . . .
HB H 0.694204 0.533675 0.545462 0.039 Uiso 1 1 calc R U . . .
C02J C 0.88158(7) 0.85108(12) 0.65364(8) 0.0332(5) Uani 1 1 d . . . . .
H02K H 0.905489 0.836245 0.652295 0.040 Uiso 1 1 calc R U . . .
C02K C 0.70090(7) 0.17700(11) 0.59571(8) 0.0317(5) Uani 1 1 d . . . . .
H2 H 0.730588 0.187820 0.606574 0.048 Uiso 1 1 calc R U . . .
HC H 0.696746 0.123907 0.594071 0.048 Uiso 1 1 calc R U . . .
HD H 0.695490 0.197965 0.621053 0.048 Uiso 1 1 calc R U . . .
C02L C 0.63640(7) 1.03160(12) 0.62890(8) 0.0338(5) Uani 1 1 d . . . . .
H02L H 0.652453 1.071404 0.624892 0.041 Uiso 0.65 1 calc R U P A 1
H02M H 0.616584 1.053755 0.637341 0.041 Uiso 0.65 1 calc R U P A 1
H02N H 0.613461 1.041777 0.635290 0.041 Uiso 0.35 1 calc R U P B 2
H02O H 0.652319 1.078080 0.635640 0.041 Uiso 0.35 1 calc R U P B 2
C02M C 0.92532(7) 1.16493(13) 0.72932(9) 0.0392(5) Uani 1 1 d . . . . .
H02P H 0.927391 1.206859 0.712503 0.047 Uiso 1 1 calc R U . . .
C02N C 0.60357(7) 0.57955(11) 0.59766(9) 0.0364(5) Uani 1 1 d . . . . .
H02Q H 0.598469 0.526689 0.595323 0.055 Uiso 1 1 calc R U . . .
H02R H 0.623735 0.593369 0.634313 0.055 Uiso 1 1 calc R U . . .
H02S H 0.615864 0.592650 0.577416 0.055 Uiso 1 1 calc R U . . .
C02O C 0.98057(7) 0.81381(11) 0.90668(9) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.985996 0.832919 0.938618 0.048 Uiso 1 1 calc R U . . .
C02P C 0.91996(7) 1.04092(13) 0.77820(8) 0.0355(5) Uani 1 1 d . . . . .
C02Q C 0.95437(7) 0.73083(13) 0.76114(9) 0.0401(5) Uani 1 1 d . . . . .
H4 H 0.967461 0.763197 0.748068 0.060 Uiso 1 1 calc R U . . .
HE H 0.923084 0.729149 0.735824 0.060 Uiso 1 1 calc R U . . .
HF H 0.966367 0.681519 0.766069 0.060 Uiso 1 1 calc R U . . .
C02R C 0.74851(7) 1.03954(11) 0.53845(9) 0.0373(5) Uani 1 1 d . . . . .
H02T H 0.753969 1.040675 0.510573 0.056 Uiso 1 1 calc R U . . .
H02U H 0.770415 1.009274 0.567382 0.056 Uiso 1 1 calc R U . . .
H02V H 0.749782 1.089368 0.551008 0.056 Uiso 1 1 calc R U . . .
C02S C 1.00142(7) 0.84460(11) 0.88478(10) 0.0453(6) Uani 1 1 d . . . . .
C02T C 0.99264(7) 0.81666(12) 0.83785(10) 0.0421(6) Uani 1 1 d . . . . .
H5 H 1.006742 0.837331 0.822611 0.050 Uiso 1 1 calc R U . . .
C02U C 0.57338(7) 0.14812(13) 0.41017(9) 0.0387(5) Uani 1 1 d . . . . .
H6 H 0.546851 0.154201 0.409526 0.058 Uiso 1 1 calc R U . . .
HG H 0.582330 0.096739 0.416912 0.058 Uiso 1 1 calc R U . . .
HH H 0.568145 0.162835 0.376368 0.058 Uiso 1 1 calc R U . . .
C02V C 0.93349(7) 0.56191(13) 0.66427(9) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.950834 0.573178 0.702118 0.047 Uiso 1 1 calc R U . . .
HI H 0.948048 0.521730 0.658074 0.047 Uiso 1 1 calc R U . . .
C02W C 0.93046(7) 0.72162(12) 0.90775(8) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.941579 0.671960 0.919391 0.055 Uiso 1 1 calc R U . . .
HJ H 0.899227 0.719652 0.882155 0.055 Uiso 1 1 calc R U . . .
HK H 0.936580 0.751059 0.937843 0.055 Uiso 1 1 calc R U . . .
C02X C 0.88891(7) 0.53660(13) 0.64861(9) 0.0394(5) Uani 1 1 d . . . . .
H9 H 0.872681 0.520899 0.611587 0.047 Uiso 1 1 calc R U . . .
HL H 0.873337 0.578538 0.651258 0.047 Uiso 1 1 calc R U . . .
C02Y C 0.44270(7) 0.57351(14) 0.51660(10) 0.0465(6) Uani 1 1 d . . . . .
H02W H 0.444439 0.527028 0.501927 0.070 Uiso 1 1 calc R U . . .
H02X H 0.418198 0.601950 0.489307 0.070 Uiso 1 1 calc R U . . .
H02Y H 0.438741 0.563857 0.545196 0.070 Uiso 1 1 calc R U . . .
C02Z C 0.95452(7) 1.08911(14) 0.80475(9) 0.0431(6) Uani 1 1 d . . . . .
H02Z H 0.976627 1.079087 0.840110 0.052 Uiso 1 1 calc R U . . .
C030 C 0.95766(7) 1.15138(14) 0.78112(10) 0.0446(6) Uani 1 1 d . . . . .
C031 C 0.85349(8) 1.13782(14) 0.64656(9) 0.0444(6) Uani 1 1 d . . . . .
H03A H 0.828648 1.154943 0.646963 0.067 Uiso 1 1 calc R U . . .
H03B H 0.845244 1.094597 0.624094 0.067 Uiso 1 1 calc R U . . .
H03C H 0.862994 1.176629 0.633023 0.067 Uiso 1 1 calc R U . . .
C032 C 0.91720(7) 0.97527(14) 0.80599(9) 0.0450(6) Uani 1 1 d . . . . .
H03D H 0.918485 0.930500 0.789313 0.067 Uiso 1 1 calc R U . . .
H03E H 0.889936 0.976627 0.804029 0.067 Uiso 1 1 calc R U . . .
H03F H 0.941370 0.976010 0.842711 0.067 Uiso 1 1 calc R U . . .
C033 C 0.69312(8) 0.61312(14) 0.49674(9) 0.0437(6) Uani 1 1 d . . . . .
H03O H 0.696165 0.578375 0.474591 0.066 Uiso 1 1 calc R U . . .
H03P H 0.709369 0.657716 0.500918 0.066 Uiso 1 1 calc R U . . .
H03Q H 0.662578 0.625278 0.480346 0.066 Uiso 1 1 calc R U . . .
C034 C 0.93182(9) 0.62903(15) 0.63406(12) 0.0541(7) Uani 1 1 d . . . . .
H03R H 0.918072 0.616341 0.597103 0.081 Uiso 1 1 calc R U . . .
H03S H 0.961192 0.646582 0.648163 0.081 Uiso 1 1 calc R U . . .
H03T H 0.915101 0.667508 0.637422 0.081 Uiso 1 1 calc R U . . .
C035 C 0.60976(17) 0.9861(3) 0.57631(19) 0.0321(10) Uani 0.65 1 d . . P C 1
H03G H 0.628811 0.972944 0.564254 0.038 Uiso 0.65 1 calc R U P C 1
H03H H 0.599420 0.940157 0.582997 0.038 Uiso 0.65 1 calc R U P C 1
C036 C 0.99473(9) 1.20412(18) 0.81173(12) 0.0638(9) Uani 1 1 d . . . . .
H03I H 1.020769 1.183766 0.815602 0.096 Uiso 1 1 calc R U . . .
H03J H 0.999827 1.211957 0.846367 0.096 Uiso 1 1 calc R U . . .
H03K H 0.987623 1.250849 0.793078 0.096 Uiso 1 1 calc R U . . .
C037 C 1.03215(8) 0.90786(13) 0.91078(13) 0.0681(10) Uani 1 1 d . . . . .
H03U H 1.019082 0.952333 0.890094 0.102 Uiso 1 1 calc R U . . .
H03V H 1.059088 0.897347 0.913187 0.102 Uiso 1 1 calc R U . . .
H03W H 1.038250 0.914988 0.945959 0.102 Uiso 1 1 calc R U . . .
C038 C 0.57091(11) 1.0299(2) 0.53327(13) 0.0389(8) Uani 0.65 1 d . . P C 1
H03L H 0.555862 1.001297 0.500877 0.058 Uiso 0.65 1 calc R U P C 1
H03M H 0.581023 1.075981 0.527280 0.058 Uiso 0.65 1 calc R U P C 1
H03N H 0.551113 1.040307 0.544254 0.058 Uiso 0.65 1 calc R U P C 1
C1 C 0.5800(3) 0.9669(5) 0.5603(3) 0.059(2) Uani 0.35 1 d . . P C 2
H1A H 0.567245 0.951331 0.524008 0.089 Uiso 0.35 1 calc R U P C 2
H1B H 0.557761 0.989935 0.563609 0.089 Uiso 0.35 1 calc R U P C 2
H1C H 0.591701 0.924169 0.583369 0.089 Uiso 0.35 1 calc R U P C 2
C2 C 0.6149(4) 1.0197(6) 0.5751(4) 0.045(3) Uani 0.35 1 d . . P C 2
H2A H 0.635173 0.999957 0.566515 0.053 Uiso 0.35 1 calc R U P C 2
H2B H 0.602868 1.066222 0.555886 0.053 Uiso 0.35 1 calc R U P C 2


_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
C001 C009 1.450(2) . ?
C001 C00G 1.398(2) . ?
C001 C00O 1.432(2) . ?
C002 C004 1.422(2) . ?
C002 C00B 1.428(2) . ?
C002 C00K 1.427(2) . ?
C003 C009 1.465(2) . ?
C003 C00R 1.521(2) . ?
C003 C00X 1.372(2) . ?
C004 C00P 1.403(2) . ?
C004 C00X 1.463(2) . ?
C005 C006 1.457(2) . ?
C005 C007 1.368(2) . ?
C005 C01N 1.520(2) . ?
C006 C00M 1.381(2) . ?
C006 C00W 1.449(2) . ?
C007 C00Y 1.469(2) . ?
C007 C01F 1.462(2) . ?
C008 C00B 1.410(2) . ?
C008 C00D 1.493(2) . ?
C008 C00N 1.407(2) . ?
C009 C00T 1.384(2) . ?
C00A C00U 1.433(2) . ?
C00A C016 1.403(3) . ?
C00A C019 1.437(3) . ?
C00B C00C 1.431(2) . ?
C00C H00C 0.9500 . ?
C00C C00V 1.365(2) . ?
C00D C018 1.396(3) . ?
C00D C01U 1.406(2) . ?
C00E C00F 1.424(2) . ?
C00E C00W 1.407(2) . ?
C00E C00Y 1.475(2) . ?
C00F C01H 1.435(3) . ?
C00F C01R 1.426(3) . ?
C00G C00I 1.464(2) . ?
C00G C00U 1.424(2) . ?
C00H C00P 1.448(2) . ?
C00H C00Q 1.460(2) . ?
C00H C011 1.383(2) . ?
C00I C00Q 1.371(2) . ?
C00I C00X 1.478(2) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.422(2) . ?
C00J C01Q 1.364(3) . ?
C00K H00K 0.9500 . ?
C00K C015 1.362(2) . ?
C00L C01A 1.403(3) . ?
C00L C01D 1.395(3) . ?
C00L C02G 1.506(3) . ?
C00M H00M 0.9500 . ?
C00M C01T 1.407(3) . ?
C00N C00P 1.433(2) . ?
C00O C013 1.417(3) . ?
C00O C016 1.415(3) . ?
C00Q C01E 1.522(2) . ?
C00R H00A 0.9900 . ?
C00R H00B 0.9900 . ?
C00R C01S 1.532(2) . ?
C00S C01G 1.471(3) . ?
C00S C01J 1.440(2) . ?
C00S C026 1.383(3) . ?
C00T H00T 0.9500 . ?
C00T C012 1.409(3) . ?
C00U C00Z 1.422(3) . ?
C00V H00V 0.9500 . ?
C00V C015 1.415(3) . ?
C00W C014 1.432(3) . ?
C00Y C01G 1.376(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C020 1.367(3) . ?
C010 C017 1.408(3) . ?
C010 C01A 1.500(3) . ?
C010 C01K 1.409(2) . ?
C011 H011 0.9500 . ?
C011 C01Q 1.405(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.367(3) . ?
C013 H013 0.9500 . ?
C014 C01P 1.406(3) . ?
C014 C01V 1.426(3) . ?
C015 H015 0.9500 . ?
C016 C01M 1.491(3) . ?
C017 C01O 1.434(3) . ?
C017 C021 1.435(2) . ?
C018 C022 1.400(3) . ?
C018 C02K 1.503(3) . ?
C019 H019 0.9500 . ?
C019 C01Z 1.353(3) . ?
C01A C025 1.398(3) . ?
C01B H01B 0.9500 . ?
C01B C01L 1.361(3) . ?
C01B C01O 1.427(3) . ?
C01C H01G 0.9500 . ?
C01C C01U 1.393(3) . ?
C01C C01Y 1.386(3) . ?
C01D H01D 0.9500 . ?
C01D C027 1.379(3) . ?
C01E H01H 0.9900 . ?
C01E H01J 0.9900 . ?
C01E C02X 1.521(3) . ?
C01F C01J 1.401(2) . ?
C01F C01O 1.420(2) . ?
C01G C023 1.515(2) . ?
C01H C01P 1.404(3) . ?
C01H C02H 1.435(3) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.423(3) . ?
C01I C024 1.362(3) . ?
C01J C01K 1.435(2) . ?
C01L H01L 0.9500 . ?
C01L C02B 1.417(3) . ?
C01M C028 1.406(3) . ?
C01M C02D 1.399(3) . ?
C01N H01A 0.9900 . ?
C01N H01C 0.9900 . ?
C01N C02L 1.531(3) . ?
C01P C01W 1.504(3) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C029 1.362(3) . ?
C01S H01K 0.9900 . ?
C01S H01M 0.9900 . ?
C01S C02I 1.524(3) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.359(3) . ?
C01U C02A 1.510(3) . ?
C01V H01V 0.9500 . ?
C01W C02F 1.400(3) . ?
C01W C02P 1.401(3) . ?
C01X H01E 0.9900 . ?
C01X H01F 0.9900 . ?
C01X C023 1.539(3) . ?
C01X C02C 1.525(3) . ?
C01Y C022 1.387(3) . ?
C01Y C02U 1.512(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C020 1.419(3) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02B 1.359(3) . ?
C022 H022 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C024 H024 0.9500 . ?
C024 C026 1.407(3) . ?
C025 C02E 1.395(3) . ?
C025 C02N 1.513(3) . ?
C026 H026 0.9500 . ?
C027 C02E 1.396(3) . ?
C027 C02Y 1.510(3) . ?
C028 C02Q 1.497(3) . ?
C028 C02T 1.392(3) . ?
C029 H029 0.9500 . ?
C029 C02J 1.413(3) . ?
C02A H02 0.9800 . ?
C02A H 0.9800 . ?
C02A HA 0.9800 . ?
C02B H02C 0.9500 . ?
C02C H02D 0.9900 . ?
C02C H02E 0.9900 . ?
C02C C02R 1.523(3) . ?
C02D C02O 1.391(3) . ?
C02D C02W 1.505(3) . ?
C02E H02F 0.9500 . ?
C02F C02M 1.402(3) . ?
C02F C031 1.502(3) . ?
C02G H02G 0.9800 . ?
C02G H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02H H02J 0.9500 . ?
C02H C02J 1.353(3) . ?
C02I H1 0.9900 . ?
C02I HB 0.9900 . ?
C02I C033 1.520(3) . ?
C02J H02K 0.9500 . ?
C02K H2 0.9800 . ?
C02K HC 0.9800 . ?
C02K HD 0.9800 . ?
C02L H02L 0.9900 . ?
C02L H02M 0.9900 . ?
C02L H02N 0.9900 . ?
C02L H02O 0.9900 . ?
C02L C035 1.586(6) . ?
C02L C2 1.397(11) . ?
C02M H02P 0.9500 . ?
C02M C030 1.387(4) . ?
C02N H02Q 0.9800 . ?
C02N H02R 0.9800 . ?
C02N H02S 0.9800 . ?
C02O H3 0.9500 . ?
C02O C02S 1.391(4) . ?
C02P C02Z 1.391(3) . ?
C02P C032 1.507(3) . ?
C02Q H4 0.9800 . ?
C02Q HE 0.9800 . ?
C02Q HF 0.9800 . ?
C02R H02T 0.9800 . ?
C02R H02U 0.9800 . ?
C02R H02V 0.9800 . ?
C02S C02T 1.385(4) . ?
C02S C037 1.508(3) . ?
C02T H5 0.9500 . ?
C02U H6 0.9800 . ?
C02U HG 0.9800 . ?
C02U HH 0.9800 . ?
C02V H7 0.9900 . ?
C02V HI 0.9900 . ?
C02V C02X 1.519(3) . ?
C02V C034 1.517(3) . ?
C02W H8 0.9800 . ?
C02W HJ 0.9800 . ?
C02W HK 0.9800 . ?
C02X H9 0.9900 . ?
C02X HL 0.9900 . ?
C02Y H02W 0.9800 . ?
C02Y H02X 0.9800 . ?
C02Y H02Y 0.9800 . ?
C02Z H02Z 0.9500 . ?
C02Z C030 1.388(4) . ?
C030 C036 1.511(3) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 H03O 0.9800 . ?
C033 H03P 0.9800 . ?
C033 H03Q 0.9800 . ?
C034 H03R 0.9800 . ?
C034 H03S 0.9800 . ?
C034 H03T 0.9800 . ?
C035 H03G 0.9900 . ?
C035 H03H 0.9900 . ?
C035 C038 1.539(6) . ?
C036 H03I 0.9800 . ?
C036 H03J 0.9800 . ?
C036 H03K 0.9800 . ?
C037 H03U 0.9800 . ?
C037 H03V 0.9800 . ?
C037 H03W 0.9800 . ?
C038 H03L 0.9800 . ?
C038 H03M 0.9800 . ?
C038 H03N 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.475(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
C00G C001 C009 119.97(15) . . ?
C00G C001 C00O 120.50(16) . . ?
C00O C001 C009 119.53(15) . . ?
C004 C002 C00B 119.46(15) . . ?
C004 C002 C00K 121.94(15) . . ?
C00K C002 C00B 118.57(15) . . ?
C009 C003 C00R 116.57(15) . . ?
C00X C003 C009 119.89(16) . . ?
C00X C003 C00R 123.10(15) . . ?
C002 C004 C00X 123.29(15) . . ?
C00P C004 C002 118.65(15) . . ?
C00P C004 C00X 118.06(15) . . ?
C006 C005 C01N 117.49(15) . . ?
C007 C005 C006 119.40(15) . . ?
C007 C005 C01N 122.79(16) . . ?
C00M C006 C005 122.05(16) . . ?
C00M C006 C00W 118.74(16) . . ?
C00W C006 C005 118.76(15) . . ?
C005 C007 C00Y 118.75(15) . . ?
C005 C007 C01F 123.79(16) . . ?
C01F C007 C00Y 116.16(15) . . ?
C00B C008 C00D 119.69(15) . . ?
C00N C008 C00B 119.40(15) . . ?
C00N C008 C00D 120.91(15) . . ?
C001 C009 C003 118.89(15) . . ?
C00T C009 C001 118.15(16) . . ?
C00T C009 C003 122.73(16) . . ?
C00U C00A C019 117.91(16) . . ?
C016 C00A C00U 120.54(16) . . ?
C016 C00A C019 121.54(16) . . ?
C002 C00B C00C 118.09(15) . . ?
C008 C00B C002 120.29(16) . . ?
C008 C00B C00C 121.61(16) . . ?
C00B C00C H00C 119.4 . . ?
C00V C00C C00B 121.25(16) . . ?
C00V C00C H00C 119.4 . . ?
C018 C00D C008 120.76(16) . . ?
C018 C00D C01U 120.20(16) . . ?
C01U C00D C008 118.97(15) . . ?
C00F C00E C00Y 123.62(15) . . ?
C00W C00E C00F 119.10(16) . . ?
C00W C00E C00Y 117.21(15) . . ?
C00E C00F C01H 119.32(16) . . ?
C00E C00F C01R 122.75(16) . . ?
C01R C00F C01H 117.86(16) . . ?
C001 C00G C00I 117.93(15) . . ?
C001 C00G C00U 118.78(15) . . ?
C00U C00G C00I 123.27(15) . . ?
C00P C00H C00Q 118.73(15) . . ?
C011 C00H C00P 117.82(16) . . ?
C011 C00H C00Q 123.18(16) . . ?
C00G C00I C00X 115.53(14) . . ?
C00Q C00I C00G 124.65(16) . . ?
C00Q C00I C00X 118.75(15) . . ?
C00N C00J H00J 119.6 . . ?
C01Q C00J H00J 119.6 . . ?
C01Q C00J C00N 120.78(16) . . ?
C002 C00K H00K 119.4 . . ?
C015 C00K C002 121.22(16) . . ?
C015 C00K H00K 119.4 . . ?
C01A C00L C02G 120.72(17) . . ?
C01D C00L C01A 118.74(18) . . ?
C01D C00L C02G 120.50(18) . . ?
C006 C00M H00M 119.1 . . ?
C006 C00M C01T 121.75(17) . . ?
C01T C00M H00M 119.1 . . ?
C008 C00N C00J 121.75(16) . . ?
C008 C00N C00P 119.74(15) . . ?
C00J C00N C00P 118.51(16) . . ?
C013 C00O C001 119.03(16) . . ?
C016 C00O C001 119.22(16) . . ?
C016 C00O C013 121.74(16) . . ?
C004 C00P C00H 119.67(15) . . ?
C004 C00P C00N 120.35(15) . . ?
C00N C00P C00H 119.98(15) . . ?
C00H C00Q C01E 117.73(14) . . ?
C00I C00Q C00H 120.14(16) . . ?
C00I C00Q C01E 121.51(15) . . ?
C003 C00R H00A 109.0 . . ?
C003 C00R H00B 109.0 . . ?
C003 C00R C01S 112.87(14) . . ?
H00A C00R H00B 107.8 . . ?
C01S C00R H00A 109.0 . . ?
C01S C00R H00B 109.0 . . ?
C01J C00S C01G 119.23(15) . . ?
C026 C00S C01G 122.62(16) . . ?
C026 C00S C01J 117.95(16) . . ?
C009 C00T H00T 119.1 . . ?
C009 C00T C012 121.79(17) . . ?
C012 C00T H00T 119.1 . . ?
C00G C00U C00A 118.81(16) . . ?
C00Z C00U C00A 118.78(16) . . ?
C00Z C00U C00G 122.34(16) . . ?
C00C C00V H00V 119.9 . . ?
C00C C00V C015 120.15(16) . . ?
C015 C00V H00V 119.9 . . ?
C00E C00W C006 120.48(16) . . ?
C00E C00W C014 120.56(16) . . ?
C014 C00W C006 118.94(16) . . ?
C003 C00X C004 125.17(16) . . ?
C003 C00X C00I 118.90(15) . . ?
C004 C00X C00I 115.03(15) . . ?
C007 C00Y C00E 115.14(15) . . ?
C01G C00Y C007 117.82(16) . . ?
C01G C00Y C00E 126.11(15) . . ?
C00U C00Z H00Z 119.4 . . ?
C020 C00Z C00U 121.22(17) . . ?
C020 C00Z H00Z 119.4 . . ?
C017 C010 C01A 119.96(15) . . ?
C017 C010 C01K 119.98(16) . . ?
C01K C010 C01A 120.06(16) . . ?
C00H C011 H011 119.0 . . ?
C00H C011 C01Q 122.05(17) . . ?
C01Q C011 H011 119.0 . . ?
C00T C012 H012 119.7 . . ?
C013 C012 C00T 120.65(17) . . ?
C013 C012 H012 119.7 . . ?
C00O C013 H013 119.7 . . ?
C012 C013 C00O 120.67(16) . . ?
C012 C013 H013 119.7 . . ?
C01P C014 C00W 119.91(16) . . ?
C01P C014 C01V 121.26(17) . . ?
C01V C014 C00W 118.83(17) . . ?
C00K C015 C00V 120.28(16) . . ?
C00K C015 H015 119.9 . . ?
C00V C015 H015 119.9 . . ?
C00A C016 C00O 119.35(16) . . ?
C00A C016 C01M 120.76(16) . . ?
C00O C016 C01M 119.87(16) . . ?
C010 C017 C01O 120.09(16) . . ?
C010 C017 C021 121.85(16) . . ?
C01O C017 C021 118.05(16) . . ?
C00D C018 C022 118.72(17) . . ?
C00D C018 C02K 120.76(16) . . ?
C022 C018 C02K 120.52(17) . . ?
C00A C019 H019 119.4 . . ?
C01Z C019 C00A 121.30(17) . . ?
C01Z C019 H019 119.4 . . ?
C00L C01A C010 119.41(16) . . ?
C025 C01A C00L 120.31(17) . . ?
C025 C01A C010 120.28(16) . . ?
C01L C01B H01B 119.3 . . ?
C01L C01B C01O 121.39(17) . . ?
C01O C01B H01B 119.3 . . ?
C01U C01C H01G 119.1 . . ?
C01Y C01C H01G 119.1 . . ?
C01Y C01C C01U 121.71(18) . . ?
C00L C01D H01D 119.0 . . ?
C027 C01D C00L 122.08(18) . . ?
C027 C01D H01D 119.0 . . ?
C00Q C01E H01H 109.4 . . ?
C00Q C01E H01J 109.4 . . ?
H01H C01E H01J 108.0 . . ?
C02X C01E C00Q 111.13(15) . . ?
C02X C01E H01H 109.4 . . ?
C02X C01E H01J 109.4 . . ?
C01J C01F C007 117.41(15) . . ?
C01J C01F C01O 119.70(16) . . ?
C01O C01F C007 122.89(15) . . ?
C00S C01G C023 117.20(15) . . ?
C00Y C01G C00S 119.48(15) . . ?
C00Y C01G C023 122.85(16) . . ?
C00F C01H C02H 118.05(17) . . ?
C01P C01H C00F 120.56(17) . . ?
C01P C01H C02H 121.38(18) . . ?
C01K C01I H01I 119.8 . . ?
C024 C01I H01I 119.8 . . ?
C024 C01I C01K 120.38(17) . . ?
C01F C01J C00S 119.81(16) . . ?
C01F C01J C01K 119.85(16) . . ?
C01K C01J C00S 120.33(16) . . ?
C010 C01K C01I 121.83(17) . . ?
C010 C01K C01J 119.82(16) . . ?
C01I C01K C01J 118.28(16) . . ?
C01B C01L H01L 120.0 . . ?
C01B C01L C02B 119.94(17) . . ?
C02B C01L H01L 120.0 . . ?
C028 C01M C016 118.03(17) . . ?
C02D C01M C016 121.53(17) . . ?
C02D C01M C028 120.45(18) . . ?
C005 C01N H01A 109.2 . . ?
C005 C01N H01C 109.2 . . ?
C005 C01N C02L 112.07(14) . . ?
H01A C01N H01C 107.9 . . ?
C02L C01N H01A 109.2 . . ?
C02L C01N H01C 109.2 . . ?
C01B C01O C017 118.47(16) . . ?
C01F C01O C017 119.18(16) . . ?
C01F C01O C01B 122.35(16) . . ?
C014 C01P C01W 118.06(17) . . ?
C01H C01P C014 119.82(17) . . ?
C01H C01P C01W 122.00(17) . . ?
C00J C01Q C011 120.76(16) . . ?
C00J C01Q H01Q 119.6 . . ?
C011 C01Q H01Q 119.6 . . ?
C00F C01R H01R 119.1 . . ?
C029 C01R C00F 121.72(18) . . ?
C029 C01R H01R 119.1 . . ?
C00R C01S H01K 109.0 . . ?
C00R C01S H01M 109.0 . . ?
H01K C01S H01M 107.8 . . ?
C02I C01S C00R 112.75(15) . . ?
C02I C01S H01K 109.0 . . ?
C02I C01S H01M 109.0 . . ?
C00M C01T H01T 119.8 . . ?
C01V C01T C00M 120.41(17) . . ?
C01V C01T H01T 119.8 . . ?
C00D C01U C02A 120.27(16) . . ?
C01C C01U C00D 119.08(17) . . ?
C01C C01U C02A 120.65(17) . . ?
C014 C01V H01V 119.4 . . ?
C01T C01V C014 121.11(17) . . ?
C01T C01V H01V 119.4 . . ?
C02F C01W C01P 120.08(18) . . ?
C02F C01W C02P 120.55(19) . . ?
C02P C01W C01P 119.05(18) . . ?
H01E C01X H01F 107.6 . . ?
C023 C01X H01E 108.7 . . ?
C023 C01X H01F 108.7 . . ?
C02C C01X H01E 108.7 . . ?
C02C C01X H01F 108.7 . . ?
C02C C01X C023 114.10(15) . . ?
C01C C01Y C022 118.34(17) . . ?
C01C C01Y C02U 120.82(19) . . ?
C022 C01Y C02U 120.83(19) . . ?
C019 C01Z H01Z 119.7 . . ?
C019 C01Z C020 120.65(18) . . ?
C020 C01Z H01Z 119.7 . . ?
C00Z C020 C01Z 119.98(17) . . ?
C00Z C020 H020 120.0 . . ?
C01Z C020 H020 120.0 . . ?
C017 C021 H021 119.5 . . ?
C02B C021 C017 121.00(17) . . ?
C02B C021 H021 119.5 . . ?
C018 C022 H022 119.0 . . ?
C01Y C022 C018 121.93(18) . . ?
C01Y C022 H022 119.0 . . ?
C01G C023 C01X 112.44(15) . . ?
C01G C023 H02A 109.1 . . ?
C01G C023 H02B 109.1 . . ?
C01X C023 H02A 109.1 . . ?
C01X C023 H02B 109.1 . . ?
H02A C023 H02B 107.8 . . ?
C01I C024 H024 119.3 . . ?
C01I C024 C026 121.32(17) . . ?
C026 C024 H024 119.3 . . ?
C01A C025 C02N 120.65(17) . . ?
C02E C025 C01A 118.96(18) . . ?
C02E C025 C02N 120.39(17) . . ?
C00S C026 C024 121.50(17) . . ?
C00S C026 H026 119.2 . . ?
C024 C026 H026 119.2 . . ?
C01D C027 C02E 118.28(18) . . ?
C01D C027 C02Y 120.56(19) . . ?
C02E C027 C02Y 121.2(2) . . ?
C01M C028 C02Q 120.44(18) . . ?
C02T C028 C01M 118.5(2) . . ?
C02T C028 C02Q 121.1(2) . . ?
C01R C029 H029 119.9 . . ?
C01R C029 C02J 120.11(18) . . ?
C02J C029 H029 119.9 . . ?
C01U C02A H02 109.5 . . ?
C01U C02A H 109.5 . . ?
C01U C02A HA 109.5 . . ?
H02 C02A H 109.5 . . ?
H02 C02A HA 109.5 . . ?
H C02A HA 109.5 . . ?
C01L C02B H02C 119.6 . . ?
C021 C02B C01L 120.73(17) . . ?
C021 C02B H02C 119.6 . . ?
C01X C02C H02D 108.7 . . ?
C01X C02C H02E 108.7 . . ?
H02D C02C H02E 107.6 . . ?
C02R C02C C01X 114.15(17) . . ?
C02R C02C H02D 108.7 . . ?
C02R C02C H02E 108.7 . . ?
C01M C02D C02W 119.91(18) . . ?
C02O C02D C01M 119.0(2) . . ?
C02O C02D C02W 121.11(19) . . ?
C025 C02E C027 121.57(19) . . ?
C025 C02E H02F 119.2 . . ?
C027 C02E H02F 119.2 . . ?
C01W C02F C02M 118.6(2) . . ?
C01W C02F C031 121.00(18) . . ?
C02M C02F C031 120.3(2) . . ?
C00L C02G H02G 109.5 . . ?
C00L C02G H02H 109.5 . . ?
C00L C02G H02I 109.5 . . ?
H02G C02G H02H 109.5 . . ?
H02G C02G H02I 109.5 . . ?
H02H C02G H02I 109.5 . . ?
C01H C02H H02J 119.3 . . ?
C02J C02H C01H 121.46(19) . . ?
C02J C02H H02J 119.3 . . ?
C01S C02I H1 109.0 . . ?
C01S C02I HB 109.0 . . ?
H1 C02I HB 107.8 . . ?
C033 C02I C01S 112.82(17) . . ?
C033 C02I H1 109.0 . . ?
C033 C02I HB 109.0 . . ?
C029 C02J H02K 119.8 . . ?
C02H C02J C029 120.38(18) . . ?
C02H C02J H02K 119.8 . . ?
C018 C02K H2 109.5 . . ?
C018 C02K HC 109.5 . . ?
C018 C02K HD 109.5 . . ?
H2 C02K HC 109.5 . . ?
H2 C02K HD 109.5 . . ?
HC C02K HD 109.5 . . ?
C01N C02L H02L 110.0 . . ?
C01N C02L H02M 110.0 . . ?
C01N C02L H02N 105.5 . . ?
C01N C02L H02O 105.5 . . ?
C01N C02L C035 108.4(2) . . ?
H02L C02L H02M 108.4 . . ?
H02N C02L H02O 106.1 . . ?
C035 C02L H02L 110.0 . . ?
C035 C02L H02M 110.0 . . ?
C2 C02L C01N 127.2(5) . . ?
C2 C02L H02N 105.5 . . ?
C2 C02L H02O 105.5 . . ?
C02F C02M H02P 119.1 . . ?
C030 C02M C02F 121.7(2) . . ?
C030 C02M H02P 119.1 . . ?
C025 C02N H02Q 109.5 . . ?
C025 C02N H02R 109.5 . . ?
C025 C02N H02S 109.5 . . ?
H02Q C02N H02R 109.5 . . ?
H02Q C02N H02S 109.5 . . ?
H02R C02N H02S 109.5 . . ?
C02D C02O H3 119.2 . . ?
C02S C02O C02D 121.6(2) . . ?
C02S C02O H3 119.2 . . ?
C01W C02P C032 121.05(19) . . ?
C02Z C02P C01W 118.8(2) . . ?
C02Z C02P C032 120.1(2) . . ?
C028 C02Q H4 109.5 . . ?
C028 C02Q HE 109.5 . . ?
C028 C02Q HF 109.5 . . ?
H4 C02Q HE 109.5 . . ?
H4 C02Q HF 109.5 . . ?
HE C02Q HF 109.5 . . ?
C02C C02R H02T 109.5 . . ?
C02C C02R H02U 109.5 . . ?
C02C C02R H02V 109.5 . . ?
H02T C02R H02U 109.5 . . ?
H02T C02R H02V 109.5 . . ?
H02U C02R H02V 109.5 . . ?
C02O C02S C037 121.0(3) . . ?
C02T C02S C02O 118.3(2) . . ?
C02T C02S C037 120.6(3) . . ?
C028 C02T H5 118.9 . . ?
C02S C02T C028 122.1(2) . . ?
C02S C02T H5 118.9 . . ?
C01Y C02U H6 109.5 . . ?
C01Y C02U HG 109.5 . . ?
C01Y C02U HH 109.5 . . ?
H6 C02U HG 109.5 . . ?
H6 C02U HH 109.5 . . ?
HG C02U HH 109.5 . . ?
H7 C02V HI 107.9 . . ?
C02X C02V H7 109.1 . . ?
C02X C02V HI 109.1 . . ?
C034 C02V H7 109.1 . . ?
C034 C02V HI 109.1 . . ?
C034 C02V C02X 112.4(2) . . ?
C02D C02W H8 109.5 . . ?
C02D C02W HJ 109.5 . . ?
C02D C02W HK 109.5 . . ?
H8 C02W HJ 109.5 . . ?
H8 C02W HK 109.5 . . ?
HJ C02W HK 109.5 . . ?
C01E C02X H9 108.8 . . ?
C01E C02X HL 108.8 . . ?
C02V C02X C01E 114.00(18) . . ?
C02V C02X H9 108.8 . . ?
C02V C02X HL 108.8 . . ?
H9 C02X HL 107.6 . . ?
C027 C02Y H02W 109.5 . . ?
C027 C02Y H02X 109.5 . . ?
C027 C02Y H02Y 109.5 . . ?
H02W C02Y H02X 109.5 . . ?
H02W C02Y H02Y 109.5 . . ?
H02X C02Y H02Y 109.5 . . ?
C02P C02Z H02Z 119.0 . . ?
C030 C02Z C02P 122.0(2) . . ?
C030 C02Z H02Z 119.0 . . ?
C02M C030 C02Z 118.3(2) . . ?
C02M C030 C036 121.0(2) . . ?
C02Z C030 C036 120.6(2) . . ?
C02F C031 H03A 109.5 . . ?
C02F C031 H03B 109.5 . . ?
C02F C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02P C032 H03D 109.5 . . ?
C02P C032 H03E 109.5 . . ?
C02P C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02I C033 H03O 109.5 . . ?
C02I C033 H03P 109.5 . . ?
C02I C033 H03Q 109.5 . . ?
H03O C033 H03P 109.5 . . ?
H03O C033 H03Q 109.5 . . ?
H03P C033 H03Q 109.5 . . ?
C02V C034 H03R 109.5 . . ?
C02V C034 H03S 109.5 . . ?
C02V C034 H03T 109.5 . . ?
H03R C034 H03S 109.5 . . ?
H03R C034 H03T 109.5 . . ?
H03S C034 H03T 109.5 . . ?
C02L C035 H03G 109.4 . . ?
C02L C035 H03H 109.4 . . ?
H03G C035 H03H 108.0 . . ?
C038 C035 C02L 111.3(3) . . ?
C038 C035 H03G 109.4 . . ?
C038 C035 H03H 109.4 . . ?
C030 C036 H03I 109.5 . . ?
C030 C036 H03J 109.5 . . ?
C030 C036 H03K 109.5 . . ?
H03I C036 H03J 109.5 . . ?
H03I C036 H03K 109.5 . . ?
H03J C036 H03K 109.5 . . ?
C02S C037 H03U 109.5 . . ?
C02S C037 H03V 109.5 . . ?
C02S C037 H03W 109.5 . . ?
H03U C037 H03V 109.5 . . ?
H03U C037 H03W 109.5 . . ?
H03V C037 H03W 109.5 . . ?
C035 C038 H03L 109.5 . . ?
C035 C038 H03M 109.5 . . ?
C035 C038 H03N 109.5 . . ?
H03L C038 H03M 109.5 . . ?
H03L C038 H03N 109.5 . . ?
H03M C038 H03N 109.5 . . ?
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 . . ?
C02L C2 C1 107.4(7) . . ?
C02L C2 H2A 110.2 . . ?
C02L C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?

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
C001 C009 C00T C012 2.3(2) . . . . ?
C001 C00G C00I C00Q 134.53(18) . . . . ?
C001 C00G C00I C00X -33.4(2) . . . . ?
C001 C00G C00U C00A -16.1(2) . . . . ?
C001 C00G C00U C00Z 160.79(16) . . . . ?
C001 C00O C013 C012 4.7(3) . . . . ?
C001 C00O C016 C00A -9.7(2) . . . . ?
C001 C00O C016 C01M 168.96(16) . . . . ?
C002 C004 C00P C00H -165.03(15) . . . . ?
C002 C004 C00P C00N 14.1(2) . . . . ?
C002 C004 C00X C003 -45.9(2) . . . . ?
C002 C004 C00X C00I 145.14(16) . . . . ?
C002 C00B C00C C00V -4.5(2) . . . . ?
C002 C00K C015 C00V -1.0(3) . . . . ?
C003 C009 C00T C012 176.72(16) . . . . ?
C003 C00R C01S C02I 71.4(2) . . . . ?
C004 C002 C00B C008 4.9(2) . . . . ?
C004 C002 C00B C00C -174.50(15) . . . . ?
C004 C002 C00K C015 177.12(16) . . . . ?
C005 C006 C00M C01T 169.70(16) . . . . ?
C005 C006 C00W C00E 11.2(2) . . . . ?
C005 C006 C00W C014 -167.25(15) . . . . ?
C005 C007 C00Y C00E 37.3(2) . . . . ?
C005 C007 C00Y C01G -132.34(17) . . . . ?
C005 C007 C01F C01J 132.54(18) . . . . ?
C005 C007 C01F C01O -46.4(3) . . . . ?
C005 C01N C02L C035 70.8(3) . . . . ?
C005 C01N C02L C2 53.3(7) . . . . ?
C006 C005 C007 C00Y -18.9(2) . . . . ?
C006 C005 C007 C01F 174.61(15) . . . . ?
C006 C005 C01N C02L 77.2(2) . . . . ?
C006 C00M C01T C01V -1.4(3) . . . . ?
C006 C00W C014 C01P 175.84(16) . . . . ?
C006 C00W C014 C01V -4.1(2) . . . . ?
C007 C005 C006 C00M -177.78(16) . . . . ?
C007 C005 C006 C00W -5.5(2) . . . . ?
C007 C005 C01N C02L -96.3(2) . . . . ?
C007 C00Y C01G C00S -14.0(2) . . . . ?
C007 C00Y C01G C023 157.93(16) . . . . ?
C007 C01F C01J C00S 12.5(2) . . . . ?
C007 C01F C01J C01K -166.47(16) . . . . ?
C007 C01F C01O C017 165.60(16) . . . . ?
C007 C01F C01O C01B -14.4(3) . . . . ?
C008 C00B C00C C00V 176.16(16) . . . . ?
C008 C00D C018 C022 175.89(16) . . . . ?
C008 C00D C018 C02K -3.4(3) . . . . ?
C008 C00D C01U C01C -176.13(15) . . . . ?
C008 C00D C01U C02A 4.2(2) . . . . ?
C008 C00N C00P C004 -2.4(2) . . . . ?
C008 C00N C00P C00H 176.74(15) . . . . ?
C009 C001 C00G C00I 15.1(2) . . . . ?
C009 C001 C00G C00U -163.36(15) . . . . ?
C009 C001 C00O C013 -3.9(2) . . . . ?
C009 C001 C00O C016 176.23(15) . . . . ?
C009 C003 C00R C01S 76.61(19) . . . . ?
C009 C003 C00X C004 179.98(15) . . . . ?
C009 C003 C00X C00I -11.4(2) . . . . ?
C009 C00T C012 C013 -1.6(3) . . . . ?
C00A C00U C00Z C020 -3.7(3) . . . . ?
C00A C016 C01M C028 87.9(2) . . . . ?
C00A C016 C01M C02D -91.8(2) . . . . ?
C00A C019 C01Z C020 -0.6(3) . . . . ?
C00B C002 C004 C00P -15.3(2) . . . . ?
C00B C002 C004 C00X 165.39(15) . . . . ?
C00B C002 C00K C015 -4.8(2) . . . . ?
C00B C008 C00D C018 -83.9(2) . . . . ?
C00B C008 C00D C01U 93.36(19) . . . . ?
C00B C008 C00N C00J 172.11(16) . . . . ?
C00B C008 C00N C00P -8.2(2) . . . . ?
C00B C00C C00V C015 -1.3(3) . . . . ?
C00C C00V C015 C00K 4.1(3) . . . . ?
C00D C008 C00B C002 -172.90(15) . . . . ?
C00D C008 C00B C00C 6.5(2) . . . . ?
C00D C008 C00N C00J -8.1(2) . . . . ?
C00D C008 C00N C00P 171.61(15) . . . . ?
C00D C018 C022 C01Y 0.4(3) . . . . ?
C00E C00F C01H C01P 4.5(3) . . . . ?
C00E C00F C01H C02H -175.82(16) . . . . ?
C00E C00F C01R C029 177.66(17) . . . . ?
C00E C00W C014 C01P -2.6(2) . . . . ?
C00E C00W C014 C01V 177.42(16) . . . . ?
C00E C00Y C01G C00S 177.61(16) . . . . ?
C00E C00Y C01G C023 -10.5(3) . . . . ?
C00F C00E C00W C006 -169.48(15) . . . . ?
C00F C00E C00W C014 8.9(2) . . . . ?
C00F C00E C00Y C007 145.99(16) . . . . ?
C00F C00E C00Y C01G -45.3(3) . . . . ?
C00F C01H C01P C014 1.9(3) . . . . ?
C00F C01H C01P C01W 177.82(17) . . . . ?
C00F C01H C02H C02J -3.6(3) . . . . ?
C00F C01R C029 C02J -0.2(3) . . . . ?
C00G C001 C009 C003 5.9(2) . . . . ?
C00G C001 C009 C00T -179.46(15) . . . . ?
C00G C001 C00O C013 176.05(15) . . . . ?
C00G C001 C00O C016 -3.8(2) . . . . ?
C00G C00I C00Q C00H -178.84(15) . . . . ?
C00G C00I C00Q C01E -8.1(3) . . . . ?
C00G C00I C00X C003 31.8(2) . . . . ?
C00G C00I C00X C004 -158.46(14) . . . . ?
C00G C00U C00Z C020 179.46(16) . . . . ?
C00H C00Q C01E C02X 87.5(2) . . . . ?
C00H C011 C01Q C00J -1.8(3) . . . . ?
C00I C00G C00U C00A 165.57(15) . . . . ?
C00I C00G C00U C00Z -17.6(2) . . . . ?
C00I C00Q C01E C02X -83.5(2) . . . . ?
C00J C00N C00P C004 177.33(15) . . . . ?
C00J C00N C00P C00H -3.6(2) . . . . ?
C00K C002 C004 C00P 162.74(16) . . . . ?
C00K C002 C004 C00X -16.6(3) . . . . ?
C00K C002 C00B C008 -173.21(15) . . . . ?
C00K C002 C00B C00C 7.4(2) . . . . ?
C00L C01A C025 C02E 1.1(3) . . . . ?
C00L C01A C025 C02N -179.25(18) . . . . ?
C00L C01D C027 C02E 1.2(3) . . . . ?
C00L C01D C027 C02Y -178.73(18) . . . . ?
C00M C006 C00W C00E -176.30(15) . . . . ?
C00M C006 C00W C014 5.3(2) . . . . ?
C00M C01T C01V C014 2.6(3) . . . . ?
C00N C008 C00B C002 6.9(2) . . . . ?
C00N C008 C00B C00C -173.74(15) . . . . ?
C00N C008 C00D C018 96.3(2) . . . . ?
C00N C008 C00D C01U -86.4(2) . . . . ?
C00N C00J C01Q C011 1.3(3) . . . . ?
C00O C001 C009 C003 -174.14(15) . . . . ?
C00O C001 C009 C00T 0.5(2) . . . . ?
C00O C001 C00G C00I -164.91(15) . . . . ?
C00O C001 C00G C00U 16.7(2) . . . . ?
C00O C016 C01M C028 -90.7(2) . . . . ?
C00O C016 C01M C02D 89.6(2) . . . . ?
C00P C004 C00X C003 134.77(17) . . . . ?
C00P C004 C00X C00I -34.2(2) . . . . ?
C00P C00H C00Q C00I -9.6(2) . . . . ?
C00P C00H C00Q C01E 179.28(15) . . . . ?
C00P C00H C011 C01Q -0.5(3) . . . . ?
C00Q C00H C00P C004 8.0(2) . . . . ?
C00Q C00H C00P C00N -171.13(15) . . . . ?
C00Q C00H C011 C01Q 173.52(17) . . . . ?
C00Q C00I C00X C003 -136.89(17) . . . . ?
C00Q C00I C00X C004 32.8(2) . . . . ?
C00Q C01E C02X C02V 167.65(18) . . . . ?
C00R C003 C009 C001 179.64(14) . . . . ?
C00R C003 C009 C00T 5.2(2) . . . . ?
C00R C003 C00X C004 -7.9(3) . . . . ?
C00R C003 C00X C00I 160.67(15) . . . . ?
C00R C01S C02I C033 171.66(18) . . . . ?
C00S C01G C023 C01X 72.6(2) . . . . ?
C00S C01J C01K C010 177.43(16) . . . . ?
C00S C01J C01K C01I -5.3(3) . . . . ?
C00T C012 C013 C00O -2.0(3) . . . . ?
C00U C00A C016 C00O 10.1(2) . . . . ?
C00U C00A C016 C01M -168.52(16) . . . . ?
C00U C00A C019 C01Z -2.7(3) . . . . ?
C00U C00G C00I C00Q -47.1(2) . . . . ?
C00U C00G C00I C00X 144.92(16) . . . . ?
C00U C00Z C020 C01Z 0.3(3) . . . . ?
C00W C006 C00M C01T -2.5(2) . . . . ?
C00W C00E C00F C01H -9.8(2) . . . . ?
C00W C00E C00F C01R 167.10(16) . . . . ?
C00W C00E C00Y C007 -31.0(2) . . . . ?
C00W C00E C00Y C01G 137.65(18) . . . . ?
C00W C014 C01P C01H -2.9(3) . . . . ?
C00W C014 C01P C01W -178.95(16) . . . . ?
C00W C014 C01V C01T 0.2(3) . . . . ?
C00X C003 C009 C001 -7.7(2) . . . . ?
C00X C003 C009 C00T 177.85(16) . . . . ?
C00X C003 C00R C01S -95.75(19) . . . . ?
C00X C004 C00P C00H 14.3(2) . . . . ?
C00X C004 C00P C00N -166.56(15) . . . . ?
C00X C00I C00Q C00H -11.2(2) . . . . ?
C00X C00I C00Q C01E 159.57(15) . . . . ?
C00Y C007 C01F C01J -34.2(2) . . . . ?
C00Y C007 C01F C01O 146.87(17) . . . . ?
C00Y C00E C00F C01H 173.24(16) . . . . ?
C00Y C00E C00F C01R -9.9(3) . . . . ?
C00Y C00E C00W C006 7.7(2) . . . . ?
C00Y C00E C00W C014 -173.90(15) . . . . ?
C00Y C01G C023 C01X -99.5(2) . . . . ?
C010 C017 C01O C01B -174.73(16) . . . . ?
C010 C017 C01O C01F 5.3(3) . . . . ?
C010 C017 C021 C02B 178.47(17) . . . . ?
C010 C01A C025 C02E -179.08(17) . . . . ?
C010 C01A C025 C02N 0.6(3) . . . . ?
C011 C00H C00P C004 -177.75(16) . . . . ?
C011 C00H C00P C00N 3.1(2) . . . . ?
C011 C00H C00Q C00I 176.48(17) . . . . ?
C011 C00H C00Q C01E 5.3(2) . . . . ?
C013 C00O C016 C00A 170.52(16) . . . . ?
C013 C00O C016 C01M -10.9(3) . . . . ?
C014 C01P C01W C02F -82.0(2) . . . . ?
C014 C01P C01W C02P 91.5(2) . . . . ?
C016 C00A C00U C00G 2.8(2) . . . . ?
C016 C00A C00U C00Z -174.19(16) . . . . ?
C016 C00A C019 C01Z 176.23(18) . . . . ?
C016 C00O C013 C012 -175.48(16) . . . . ?
C016 C01M C028 C02Q 0.8(3) . . . . ?
C016 C01M C028 C02T -179.57(18) . . . . ?
C016 C01M C02D C02O -179.56(17) . . . . ?
C016 C01M C02D C02W 0.8(3) . . . . ?
C017 C010 C01A C00L 86.8(2) . . . . ?
C017 C010 C01A C025 -93.0(2) . . . . ?
C017 C010 C01K C01I 178.48(17) . . . . ?
C017 C010 C01K C01J -4.4(3) . . . . ?
C017 C021 C02B C01L -2.5(3) . . . . ?
C018 C00D C01U C01C 1.2(2) . . . . ?
C018 C00D C01U C02A -178.56(16) . . . . ?
C019 C00A C00U C00G -178.22(15) . . . . ?
C019 C00A C00U C00Z 4.8(2) . . . . ?
C019 C00A C016 C00O -168.87(16) . . . . ?
C019 C00A C016 C01M 12.5(3) . . . . ?
C019 C01Z C020 C00Z 1.9(3) . . . . ?
C01A C00L C01D C027 -2.4(3) . . . . ?
C01A C010 C017 C01O -176.77(16) . . . . ?
C01A C010 C017 C021 1.4(3) . . . . ?
C01A C010 C01K C01I -1.2(3) . . . . ?
C01A C010 C01K C01J 175.89(16) . . . . ?
C01A C025 C02E C027 -2.3(3) . . . . ?
C01B C01L C02B C021 4.4(3) . . . . ?
C01C C01Y C022 C018 0.7(3) . . . . ?
C01D C00L C01A C010 -178.63(16) . . . . ?
C01D C00L C01A C025 1.2(3) . . . . ?
C01D C027 C02E C025 1.2(3) . . . . ?
C01F C007 C00Y C00E -155.20(15) . . . . ?
C01F C007 C00Y C01G 35.1(2) . . . . ?
C01F C01J C01K C010 -3.6(3) . . . . ?
C01F C01J C01K C01I 173.60(17) . . . . ?
C01G C00S C01J C01F 8.8(2) . . . . ?
C01G C00S C01J C01K -172.21(16) . . . . ?
C01G C00S C026 C024 176.32(17) . . . . ?
C01H C00F C01R C029 -5.4(3) . . . . ?
C01H C01P C01W C02F 102.0(2) . . . . ?
C01H C01P C01W C02P -84.5(2) . . . . ?
C01H C02H C02J C029 -2.0(3) . . . . ?
C01I C024 C026 C00S -3.3(3) . . . . ?
C01J C00S C01G C00Y -8.1(2) . . . . ?
C01J C00S C01G C023 179.55(15) . . . . ?
C01J C00S C026 C024 1.5(3) . . . . ?
C01J C01F C01O C017 -13.3(3) . . . . ?
C01J C01F C01O C01B 166.72(17) . . . . ?
C01K C010 C017 C01O 3.5(3) . . . . ?
C01K C010 C017 C021 -178.27(17) . . . . ?
C01K C010 C01A C00L -93.5(2) . . . . ?
C01K C010 C01A C025 86.7(2) . . . . ?
C01K C01I C024 C026 0.5(3) . . . . ?
C01L C01B C01O C017 -5.2(3) . . . . ?
C01L C01B C01O C01F 174.76(17) . . . . ?
C01M C028 C02T C02S -0.5(3) . . . . ?
C01M C02D C02O C02S -1.2(3) . . . . ?
C01N C005 C006 C00M 8.5(2) . . . . ?
C01N C005 C006 C00W -179.27(15) . . . . ?
C01N C005 C007 C00Y 154.45(16) . . . . ?
C01N C005 C007 C01F -12.0(3) . . . . ?
C01N C02L C035 C038 167.6(3) . . . . ?
C01N C02L C2 C1 74.9(9) . . . . ?
C01O C017 C021 C02B -3.3(3) . . . . ?
C01O C01B C01L C02B -0.5(3) . . . . ?
C01O C01F C01J C00S -168.57(16) . . . . ?
C01O C01F C01J C01K 12.5(3) . . . . ?
C01P C014 C01V C01T -179.74(17) . . . . ?
C01P C01H C02H C02J 176.13(19) . . . . ?
C01P C01W C02F C02M 173.80(18) . . . . ?
C01P C01W C02F C031 -2.3(3) . . . . ?
C01P C01W C02P C02Z -173.24(19) . . . . ?
C01P C01W C02P C032 4.6(3) . . . . ?
C01Q C00J C00N C008 -178.98(17) . . . . ?
C01Q C00J C00N C00P 1.3(3) . . . . ?
C01R C00F C01H C01P -172.60(17) . . . . ?
C01R C00F C01H C02H 7.1(2) . . . . ?
C01R C029 C02J C02H 4.0(3) . . . . ?
C01U C00D C018 C022 -1.3(3) . . . . ?
C01U C00D C018 C02K 179.33(17) . . . . ?
C01U C01C C01Y C022 -0.9(3) . . . . ?
C01U C01C C01Y C02U 178.59(17) . . . . ?
C01V C014 C01P C01H 177.09(17) . . . . ?
C01V C014 C01P C01W 1.0(3) . . . . ?
C01W C02F C02M C030 -1.1(3) . . . . ?
C01W C02P C02Z C030 -0.2(3) . . . . ?
C01Y C01C C01U C00D 0.0(3) . . . . ?
C01Y C01C C01U C02A 179.70(17) . . . . ?
C021 C017 C01O C01B 7.0(2) . . . . ?
C021 C017 C01O C01F -173.01(16) . . . . ?
C023 C01X C02C C02R 68.9(2) . . . . ?
C024 C01I C01K C010 -179.13(18) . . . . ?
C024 C01I C01K C01J 3.7(3) . . . . ?
C026 C00S C01G C00Y 177.19(17) . . . . ?
C026 C00S C01G C023 4.8(2) . . . . ?
C026 C00S C01J C01F -176.19(16) . . . . ?
C026 C00S C01J C01K 2.8(3) . . . . ?
C028 C01M C02D C02O 0.7(3) . . . . ?
C028 C01M C02D C02W -178.97(18) . . . . ?
C02C C01X C023 C01G 68.6(2) . . . . ?
C02D C01M C028 C02Q -179.42(19) . . . . ?
C02D C01M C028 C02T 0.2(3) . . . . ?
C02D C02O C02S C02T 0.9(3) . . . . ?
C02D C02O C02S C037 179.6(2) . . . . ?
C02F C01W C02P C02Z 0.2(3) . . . . ?
C02F C01W C02P C032 178.1(2) . . . . ?
C02F C02M C030 C02Z 1.2(3) . . . . ?
C02F C02M C030 C036 -176.9(2) . . . . ?
C02G C00L C01A C010 3.6(3) . . . . ?
C02G C00L C01A C025 -176.55(18) . . . . ?
C02G C00L C01D C027 175.36(18) . . . . ?
C02H C01H C01P C014 -177.79(17) . . . . ?
C02H C01H C01P C01W -1.9(3) . . . . ?
C02K C018 C022 C01Y 179.75(17) . . . . ?
C02N C025 C02E C027 178.01(19) . . . . ?
C02O C02S C02T C028 0.0(3) . . . . ?
C02P C01W C02F C02M 0.4(3) . . . . ?
C02P C01W C02F C031 -175.8(2) . . . . ?
C02P C02Z C030 C02M -0.6(3) . . . . ?
C02P C02Z C030 C036 177.6(2) . . . . ?
C02Q C028 C02T C02S 179.0(2) . . . . ?
C02U C01Y C022 C018 -178.79(17) . . . . ?
C02W C02D C02O C02S 178.43(19) . . . . ?
C02Y C027 C02E C025 -178.87(19) . . . . ?
C031 C02F C02M C030 175.0(2) . . . . ?
C032 C02P C02Z C030 -178.0(2) . . . . ?
C034 C02V C02X C01E -174.3(2) . . . . ?
C037 C02S C02T C028 -178.7(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.002 0.250 115.9 9.2 ?
2 0.000 -0.002 0.750 115.9 9.2 ?
3 0.000 0.381 0.750 79.6 3.8 ?
4 0.000 0.619 0.250 79.6 3.8 ?
5 0.105 0.480 0.468 11.3 0.0 ?
6 0.105 0.520 0.968 11.3 0.0 ?
7 0.117 0.044 0.500 7.1 -0.0 ?
8 0.117 0.956 0.000 7.1 -0.0 ?
9 0.206 0.334 0.410 20.0 0.4 ?
10 0.206 0.666 0.910 20.0 0.4 ?
11 0.228 0.233 0.200 7.1 0.0 ?
12 0.228 0.767 0.700 7.1 0.0 ?
13 0.272 0.267 0.800 7.1 0.0 ?
14 0.272 0.733 0.300 7.1 0.0 ?
15 0.294 0.166 0.590 20.0 0.4 ?
16 0.294 0.834 0.090 20.0 0.4 ?
17 0.383 0.456 0.500 7.1 -0.0 ?
18 0.383 0.544 0.000 7.1 -0.0 ?
19 0.395 -0.020 0.032 11.3 0.0 ?
20 0.395 0.020 0.532 11.3 0.0 ?
21 0.500 0.498 0.750 115.9 9.2 ?
22 0.500 0.502 0.250 115.9 9.2 ?
23 0.500 0.119 0.250 79.6 3.8 ?
24 0.500 0.881 0.750 79.6 3.8 ?
25 0.605 -0.020 0.468 11.3 0.0 ?
26 0.605 0.020 0.968 11.3 0.0 ?
27 0.617 0.456 0.000 7.1 -0.0 ?
28 0.617 0.544 0.500 7.1 -0.0 ?
29 0.706 0.166 0.910 20.0 0.4 ?
30 0.706 0.834 0.410 20.0 0.4 ?
31 0.728 0.267 0.700 7.1 0.0 ?
32 0.728 0.733 0.200 7.1 0.0 ?
33 0.772 0.233 0.300 7.1 0.0 ?
34 0.772 0.767 0.800 7.1 0.0 ?
35 0.794 0.334 0.090 20.0 0.4 ?
36 0.794 0.666 0.590 20.0 0.4 ?
37 0.883 0.044 0.000 7.1 -0.0 ?
38 0.883 0.956 0.500 7.1 -0.0 ?
39 0.895 0.480 0.032 11.3 0.0 ?
40 0.895 0.520 0.532 11.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_szt20230105
_database_code_depnum_ccdc_archive 'CCDC 2248472'
loop_
_audit_author_name
_audit_author_address
'Zhitao Sun'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H62, 1.998(C7 H8)'
_chemical_formula_sum            'C105.99 H77.99'
_chemical_formula_weight         1351.48
_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 0.0181 0.0091 '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'

_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                   12.6773(3)
_cell_length_b                   17.7433(4)
_cell_length_c                   18.0024(4)
_cell_angle_alpha                72.5110(10)
_cell_angle_beta                 77.9020(10)
_cell_angle_gamma                82.932(2)
_cell_volume                     3768.61(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.14
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.8731.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80370
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                9672
_reflns_number_total             13163
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         13163
_refine_ls_number_restraints     1850
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+5.9008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C5, C5A}
{C89, C89A}
2. Restrained distances
 C93-C94 = C94-C95 = C95-C96 = C96-C97 = C97-C98 = C98-C93
 1.395 with sigma of 0.01
 C93B-C94B = C94B-C95B = C95B-C96B = C96B-C97B = C97B-C98B = C98B-C93B
 1.395 with sigma of 0.01
 C93-C95 \\sim C94-C96 \\sim C95-C97 \\sim C96-C98 \\sim C97-C93
 with sigma of 0.01
3. Restrained planarity
 C93B, C94B, C95B, C96B, C97B, C98B, C99B
 with sigma of 0.001
 C00B, C01B, C02B, C03B, C04B, C05B, C06B
 with sigma of 0.001
4. Rigid bond restraints
 C1, C2, C3, C5, C6, C7, C8, C9, C1A, C2A, C3A, C5A, C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C56, C57, C58, C59, C60, C56A, C57A, C58A, C59A, C60A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C85, C86, C87, C88, C89, C90, C91, C92, C85A, C86A, C87A, C88A, C89A, C90A,
 C91A, C92A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C93, C94, C95, C96, C97, C98, C99, C93A, C94A, C95A, C96A, C97A, C98A, C99A,
 C93B, C94B, C95B, C96B, C97B, C98B, C99B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C100, C101, C102, C103, C104, C105, C106, C00A, C01A, C02A, C03A, C04A, C05A,
 C06A, C00B, C01B, C02B, C03B, C04B, C05B, C06B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C1A
\\sim C2A \\sim C3A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C56A \\sim C57A \\sim C58A
\\sim C59A \\sim C60A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.003 within 2A
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C85A \\sim C86A \\sim C87A \\sim C88A \\sim C89A \\sim C90A \\sim C91A \\sim
C92A: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.003
within 2A
C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C93A
\\sim C94A \\sim C95A \\sim C96A \\sim C97A \\sim C98A \\sim C99A \\sim C93B
\\sim C94B \\sim C95B \\sim C96B \\sim C97B \\sim C98B \\sim C99B: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim
C00A \\sim C01A \\sim C02A \\sim C03A \\sim C04A \\sim C05A \\sim C06A \\sim
C00B \\sim C01B \\sim C02B \\sim C03B \\sim C04B \\sim C05B \\sim C06B: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.003 within 2A
Uanis(C5) = Uanis(C5A)
Uanis(C89) = Uanis(C89A)
6. Same fragment restrains
{C1A, C2A, C3A, C5A, C6A, C7A, C8A, C9A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1, C2, C3, C5, C6, C7, C8, C9}
{C56A, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C56, C57, C58, C59, C60}
{C85A, C86A, C87A, C88A, C89A, C90A, C91A, C92A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C85, C86, C87, C88, C89, C90, C91, C92}
{C93A, C94A, C95A, C96A, C97A, C98A, C99A} sigma for 1-2: 0.02, 1-3: 0.04
{C93B, C94B, C95B, C96B, C97B, C98B, C99B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C93, C94, C95, C96, C97, C98, C99}
{C00A, C01A, C02A, C03A, C04A, C05A, C06A} sigma for 1-2: 0.02, 1-3: 0.04
{C00B, C01B, C02B, C03B, C04B, C05B, C06B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C100, C101, C102, C103, C104, C105, C106}
7. Others
 1*[Sof(C93)+Sof(C94)+Sof(H63)+Sof(C95)+Sof(H64)+Sof(C96)+Sof(H65)+Sof(C97)+
 Sof(H66)+Sof(C98)+Sof(H67)+Sof(C99)+Sof(H68)+Sof(H69)+Sof(H70)]+1*[Sof(C93A)+
 Sof(C94A)+Sof(H71)+Sof(C95A)+Sof(H72)+Sof(C96A)+Sof(H73)+Sof(C97A)+Sof(H74)+
 Sof(C98A)+Sof(H75)+Sof(C99A)+Sof(H76)+Sof(H77)+Sof(H78)]+1*[Sof(C93B)+
 Sof(C94B)+Sof(H94B)+Sof(C95B)+Sof(H95B)+Sof(C96B)+Sof(H96B)+Sof(C97B)+
 Sof(H97B)+Sof(C98B)+Sof(H98B)+Sof(C99B)+Sof(H99A)+Sof(H99B)+Sof(H99C)]=1 with
 esd of 0.001
 1*[Sof(C100)+Sof(C101)+Sof(H79)+Sof(C102)+Sof(H80)+Sof(C103)+Sof(H81)+
 Sof(C104)+Sof(H82)+Sof(C105)+Sof(H83)+Sof(C106)+Sof(H84)+Sof(H85)+Sof(H86)]+1*
 [Sof(C00A)+Sof(C01A)+Sof(H87)+Sof(C02A)+Sof(H88)+Sof(C03A)+Sof(H89)+Sof(C04A)+
 Sof(H90)+Sof(C05A)+Sof(H91)+Sof(C06A)+Sof(H92)+Sof(H93)+Sof(H94)]+1*[Sof(C00B)+
 Sof(C01B)+Sof(H95)+Sof(C02B)+Sof(H96)+Sof(C03B)+Sof(H97)+Sof(C04B)+Sof(H98)+
 Sof(C05B)+Sof(H99)+Sof(C06B)+Sof(H100)+Sof(H101)+Sof(H102)]=1 with esd of 0.001
 Sof(C1A)=Sof(C2A)=Sof(HK)=Sof(C3A)=Sof(C5A)=Sof(C6A)=Sof(HL)=Sof(C7A)=Sof(HM)=
 Sof(HN)=Sof(HO)=Sof(C8A)=Sof(HP)=Sof(HQ)=Sof(HR)=Sof(C9A)=Sof(HS)=Sof(HT)=
 Sof(HU)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H)=Sof(C3)=Sof(C5)=Sof(C6)=Sof(HA)=Sof(C7)=Sof(HB)=
 Sof(HC)=Sof(HD)=Sof(C8)=Sof(HE)=Sof(HF)=Sof(HG)=Sof(C9)=Sof(HH)=Sof(HI)=
 Sof(HJ)=FVAR(1)
 Sof(C85A)=Sof(C86A)=Sof(H52)=Sof(C87A)=Sof(C88A)=Sof(H53)=Sof(C89A)=Sof(C90A)=
 Sof(H54)=Sof(H55)=Sof(H56)=Sof(C91A)=Sof(H57)=Sof(H58)=Sof(H59)=Sof(C92A)=
 Sof(H60)=Sof(H61)=Sof(H62)=1-FVAR(2)
 Sof(C85)=Sof(C86)=Sof(H41)=Sof(C87)=Sof(C88)=Sof(H42)=Sof(C89)=Sof(C90)=
 Sof(H43)=Sof(H44)=Sof(H45)=Sof(C91)=Sof(H46)=Sof(H47)=Sof(H48)=Sof(C92)=
 Sof(H49)=Sof(H50)=Sof(H51)=FVAR(2)
 Sof(C56A)=Sof(H24)=Sof(C57A)=Sof(H25)=Sof(C58A)=Sof(H26)=Sof(C59A)=Sof(H27)=
 Sof(C60A)=Sof(H28)=1-FVAR(3)
 Sof(C56)=Sof(H19)=Sof(C57)=Sof(H20)=Sof(C58)=Sof(H21)=Sof(C59)=Sof(H22)=
 Sof(C60)=Sof(H23)=FVAR(3)
 Sof(C93)=Sof(C94)=Sof(H63)=Sof(C95)=Sof(H64)=Sof(C96)=Sof(H65)=Sof(C97)=
 Sof(H66)=Sof(C98)=Sof(H67)=Sof(C99)=Sof(H68)=Sof(H69)=Sof(H70)=FVAR(4)
 Sof(C93A)=Sof(C94A)=Sof(H71)=Sof(C95A)=Sof(H72)=Sof(C96A)=Sof(H73)=Sof(C97A)=
 Sof(H74)=Sof(C98A)=Sof(H75)=Sof(C99A)=Sof(H76)=Sof(H77)=Sof(H78)=FVAR(5)
 Sof(C93B)=Sof(C94B)=Sof(H94B)=Sof(C95B)=Sof(H95B)=Sof(C96B)=Sof(H96B)=
 Sof(C97B)=Sof(H97B)=Sof(C98B)=Sof(H98B)=Sof(C99B)=Sof(H99A)=Sof(H99B)=
 Sof(H99C)=FVAR(6)
 Sof(C100)=Sof(C101)=Sof(H79)=Sof(C102)=Sof(H80)=Sof(C103)=Sof(H81)=Sof(C104)=
 Sof(H82)=Sof(C105)=Sof(H83)=Sof(C106)=Sof(H84)=Sof(H85)=Sof(H86)=FVAR(7)
 Sof(C00A)=Sof(C01A)=Sof(H87)=Sof(C02A)=Sof(H88)=Sof(C03A)=Sof(H89)=Sof(C04A)=
 Sof(H90)=Sof(C05A)=Sof(H91)=Sof(C06A)=Sof(H92)=Sof(H93)=Sof(H94)=FVAR(8)
 Sof(C00B)=Sof(C01B)=Sof(H95)=Sof(C02B)=Sof(H96)=Sof(C03B)=Sof(H97)=Sof(C04B)=
 Sof(H98)=Sof(C05B)=Sof(H99)=Sof(C06B)=Sof(H100)=Sof(H101)=Sof(H102)=FVAR(9)
8.a Me refined with riding coordinates:
 C06B(H100,H101,H102)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H), C6(HA), C2A(HK), C6A(HL), C12(HV), C13(HW), C14(HX), C15(HY), C20(HZ),
 C21(H1), C22(H2), C26(H3), C27(H4), C28(H5), C29(H6), C30(H7), C35(H8),
 C36(H9), C37(H10), C38(H11), C39(H12), C41(H13), C42(H14), C43(H15), C48(H16),
 C49(H17), C50(H18), C56(H19), C57(H20), C58(H21), C59(H22), C60(H23),
 C56A(H24), C57A(H25), C58A(H26), C59A(H27), C60A(H28), C65(H29), C66(H30),
 C67(H31), C68(H32), C69(H33), C71(H34), C72(H35), C73(H36), C77(H37), C78(H38),
  C79(H39), C80(H40), C86(H41), C88(H42), C86A(H52), C88A(H53), C94(H63),
 C95(H64), C96(H65), C97(H66), C98(H67), C94A(H71), C95A(H72), C96A(H73),
 C97A(H74), C98A(H75), C94B(H94B), C95B(H95B), C96B(H96B), C97B(H97B),
 C98B(H98B), C101(H79), C102(H80), C103(H81), C104(H82), C105(H83), C01A(H87),
 C02A(H88), C03A(H89), C04A(H90), C05A(H91), C01B(H95), C02B(H96), C03B(H97),
 C04B(H98), C05B(H99)
8.c Fitted hexagon refined as free rotating group:
 C55(C56,C57,C58,C59,C60)
8.d Idealised Me refined as rotating group:
 C7(HB,HC,HD), C8(HE,HF,HG), C9(HH,HI,HJ), C7A(HM,HN,HO), C8A(HP,HQ,HR),
 C9A(HS,HT,HU), C90(H43,H44,H45), C91(H46,H47,H48), C92(H49,H50,H51), C90A(H54,
 H55,H56), C91A(H57,H58,H59), C92A(H60,H61,H62), C99(H68,H69,H70), C99A(H76,H77,
 H78), C99B(H99A,H99B,H99C), C106(H84,H85,H86), C06A(H92,H93,H94)
;
_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
C4 C -0.1940(2) -0.02088(18) 0.84808(17) 0.0321(7) Uani 1 1 d . . . . .
C1 C -0.3654(6) -0.1060(5) 0.9518(5) 0.0485(8) Uani 0.505(7) 1 d D U P A 1
C2 C -0.2629(6) -0.1411(5) 0.9375(5) 0.0479(8) Uani 0.505(7) 1 d D U P A 1
H H -0.2497 -0.1950 0.9657 0.057 Uiso 0.505(7) 1 calc R U P A 1
C3 C -0.1771(9) -0.1010(8) 0.8832(13) 0.0459(9) Uani 0.505(7) 1 d D U P A 1
C5 C -0.3000(3) 0.0115(2) 0.8608(2) 0.0436(6) Uani 0.505(7) 1 d D U P A 1
C6 C -0.3842(7) -0.0271(5) 0.9132(5) 0.0457(8) Uani 0.505(7) 1 d D U P A 1
HA H -0.4533 -0.0006 0.9227 0.055 Uiso 0.505(7) 1 calc R U P A 1
C7 C -0.4533(6) -0.1528(5) 1.0126(5) 0.0560(12) Uani 0.505(7) 1 d D U P A 1
HB H -0.4920 -0.1207 1.0468 0.084 Uiso 0.505(7) 1 calc R U P A 1
HC H -0.4206 -0.2012 1.0449 0.084 Uiso 0.505(7) 1 calc R U P A 1
HD H -0.5041 -0.1669 0.9854 0.084 Uiso 0.505(7) 1 calc R U P A 1
C8 C -0.0681(8) -0.1418(8) 0.8692(8) 0.0458(12) Uani 0.505(7) 1 d D U P A 1
HE H -0.0714 -0.1982 0.8978 0.069 Uiso 0.505(7) 1 calc R U P A 1
HF H -0.0166 -0.1185 0.8882 0.069 Uiso 0.505(7) 1 calc R U P A 1
HG H -0.0445 -0.1357 0.8124 0.069 Uiso 0.505(7) 1 calc R U P A 1
C9 C -0.3190(11) 0.1019(6) 0.8235(11) 0.0443(12) Uani 0.505(7) 1 d D U P A 1
HH H -0.3953 0.1181 0.8387 0.066 Uiso 0.505(7) 1 calc R U P A 1
HI H -0.2999 0.1143 0.7657 0.066 Uiso 0.505(7) 1 calc R U P A 1
HJ H -0.2739 0.1304 0.8426 0.066 Uiso 0.505(7) 1 calc R U P A 1
C1A C -0.3546(6) -0.1269(5) 0.9289(5) 0.0490(8) Uani 0.495(7) 1 d D U P A 2
C2A C -0.2478(7) -0.1546(5) 0.9173(5) 0.0481(8) Uani 0.495(7) 1 d D U P A 2
HK H -0.2294 -0.2097 0.9361 0.058 Uiso 0.495(7) 1 calc R U P A 2
C3A C -0.1652(9) -0.1023(9) 0.8779(13) 0.0458(9) Uani 0.495(7) 1 d D U P A 2
C5A C -0.3000(3) 0.0115(2) 0.8608(2) 0.0436(6) Uani 0.495(7) 1 d D U P A 2
C6A C -0.3782(7) -0.0466(4) 0.9010(5) 0.0460(8) Uani 0.495(7) 1 d D U P A 2
HL H -0.4521 -0.0281 0.9088 0.055 Uiso 0.495(7) 1 calc R U P A 2
C7A C -0.4435(6) -0.1835(5) 0.9757(5) 0.0560(12) Uani 0.495(7) 1 d D U P A 2
HM H -0.5101 -0.1528 0.9905 0.084 Uiso 0.495(7) 1 calc R U P A 2
HN H -0.4202 -0.2188 1.0236 0.084 Uiso 0.495(7) 1 calc R U P A 2
HO H -0.4570 -0.2151 0.9427 0.084 Uiso 0.495(7) 1 calc R U P A 2
C8A C -0.0482(8) -0.1344(8) 0.8610(9) 0.0459(12) Uani 0.495(7) 1 d D U P A 2
HP H -0.0354 -0.1822 0.9037 0.069 Uiso 0.495(7) 1 calc R U P A 2
HQ H 0.0004 -0.0943 0.8580 0.069 Uiso 0.495(7) 1 calc R U P A 2
HR H -0.0343 -0.1476 0.8106 0.069 Uiso 0.495(7) 1 calc R U P A 2
C9A C -0.3331(11) 0.0950(6) 0.8281(11) 0.0446(12) Uani 0.495(7) 1 d D U P A 2
HS H -0.4117 0.1009 0.8314 0.067 Uiso 0.495(7) 1 calc R U P A 2
HT H -0.2975 0.1134 0.7726 0.067 Uiso 0.495(7) 1 calc R U P A 2
HU H -0.3123 0.1265 0.8585 0.067 Uiso 0.495(7) 1 calc R U P A 2
C10 C -0.1033(2) 0.02887(16) 0.79939(17) 0.0266(6) Uani 1 1 d . . . . .
C11 C -0.0438(2) 0.06499(17) 0.83534(17) 0.0289(6) Uani 1 1 d . . . . .
C12 C -0.0772(3) 0.06550(19) 0.91635(18) 0.0361(7) Uani 1 1 d . . . . .
HV H -0.1372 0.0367 0.9480 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0250(3) 0.1062(2) 0.94854(19) 0.0421(8) Uani 1 1 d . . . . .
HW H -0.0486 0.1057 1.0024 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0646(3) 0.1495(2) 0.90287(19) 0.0401(8) Uani 1 1 d . . . . .
HX H 0.0985 0.1801 0.9252 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1022(2) 0.14745(18) 0.82681(18) 0.0324(7) Uani 1 1 d . . . . .
HY H 0.1635 0.1758 0.7971 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0519(2) 0.10387(16) 0.79091(17) 0.0276(6) Uani 1 1 d . . . . .
C17 C 0.0885(2) 0.10160(15) 0.71133(16) 0.0257(6) Uani 1 1 d . . . . .
C18 C 0.0180(2) 0.07894(15) 0.67238(16) 0.0246(6) Uani 1 1 d . . . . .
C19 C 0.0396(2) 0.09615(15) 0.58712(17) 0.0257(6) Uani 1 1 d . . . . .
C20 C -0.0278(2) 0.06802(16) 0.55179(18) 0.0296(6) Uani 1 1 d . . . . .
HZ H -0.0142 0.0788 0.4958 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1160(2) 0.02398(18) 0.59650(18) 0.0332(7) Uani 1 1 d . . . . .
H1 H -0.1589 0.0036 0.5705 0.040 Uiso 1 1 calc R U . . .
C22 C -0.1411(2) 0.00998(17) 0.67687(18) 0.0306(7) Uani 1 1 d . . . . .
H2 H -0.2018 -0.0192 0.7061 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0766(2) 0.03895(15) 0.71714(17) 0.0264(6) Uani 1 1 d . . . . .
C24 C 0.1280(2) 0.14640(15) 0.54176(17) 0.0261(6) Uani 1 1 d . . . . .
C25 C 0.1451(3) 0.16929(17) 0.45340(17) 0.0314(7) Uani 1 1 d . . . . .
C26 C 0.2435(3) 0.14772(19) 0.41035(19) 0.0390(8) Uani 1 1 d . . . . .
H3 H 0.2993 0.1197 0.4377 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2609(4) 0.1665(2) 0.3284(2) 0.0549(11) Uani 1 1 d . . . . .
H4 H 0.3282 0.1516 0.3001 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1807(4) 0.2066(3) 0.2885(2) 0.0692(14) Uani 1 1 d . . . . .
H5 H 0.1925 0.2192 0.2323 0.083 Uiso 1 1 calc R U . . .
C29 C 0.0829(4) 0.2289(3) 0.3293(2) 0.0642(12) Uani 1 1 d . . . . .
H6 H 0.0278 0.2569 0.3011 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0647(3) 0.2103(2) 0.4118(2) 0.0457(8) Uani 1 1 d . . . . .
H7 H -0.0028 0.2256 0.4397 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1986(2) 0.16514(15) 0.58095(16) 0.0246(6) Uani 1 1 d . . . . .
C32 C 0.1954(2) 0.12482(15) 0.66525(16) 0.0249(6) Uani 1 1 d . . . . .
C33 C 0.2910(2) 0.10385(16) 0.69279(17) 0.0276(6) Uani 1 1 d . . . . .
C34 C 0.2949(2) 0.04405(19) 0.77140(18) 0.0359(7) Uani 1 1 d . . . . .
C35 C 0.2618(3) -0.03153(19) 0.7845(2) 0.0439(8) Uani 1 1 d . . . . .
H8 H 0.2391 -0.0443 0.7429 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2611(3) -0.0884(2) 0.8563(2) 0.0583(11) Uani 1 1 d . . . . .
H9 H 0.2387 -0.1398 0.8638 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2928(3) -0.0702(3) 0.9167(3) 0.0672(13) Uani 1 1 d . . . . .
H10 H 0.2912 -0.1090 0.9665 0.081 Uiso 1 1 calc R U . . .
C38 C 0.3268(3) 0.0033(3) 0.9061(2) 0.0628(12) Uani 1 1 d . . . . .
H11 H 0.3483 0.0153 0.9486 0.075 Uiso 1 1 calc R U . . .
C39 C 0.3299(3) 0.0615(3) 0.8322(2) 0.0494(9) Uani 1 1 d . . . . .
H12 H 0.3556 0.1119 0.8241 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3928(2) 0.13162(16) 0.64139(16) 0.0266(6) Uani 1 1 d . . . . .
C41 C 0.4929(2) 0.10558(17) 0.66225(18) 0.0319(7) Uani 1 1 d . . . . .
H13 H 0.4975 0.0646 0.7099 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5876(2) 0.13864(17) 0.61427(18) 0.0334(7) Uani 1 1 d . . . . .
H14 H 0.6554 0.1192 0.6295 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5840(2) 0.19837(16) 0.54591(18) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.6490 0.2211 0.5154 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4846(2) 0.22709(15) 0.51967(16) 0.0254(6) Uani 1 1 d . . . . .
C45 C 0.4761(2) 0.29063(15) 0.45028(17) 0.0257(6) Uani 1 1 d . . . . .
C46 C 0.3729(2) 0.32823(16) 0.44057(17) 0.0277(6) Uani 1 1 d . . . . .
C47 C 0.3634(2) 0.40562(16) 0.38606(18) 0.0321(7) Uani 1 1 d . . . . .
C48 C 0.2616(3) 0.43895(18) 0.3763(2) 0.0398(8) Uani 1 1 d . . . . .
H16 H 0.2542 0.4891 0.3387 0.048 Uiso 1 1 calc R U . . .
C49 C 0.1680(3) 0.40057(18) 0.4205(2) 0.0393(8) Uani 1 1 d . . . . .
H17 H 0.0988 0.4255 0.4129 0.047 Uiso 1 1 calc R U . . .
C50 C 0.1755(2) 0.32825(16) 0.47400(18) 0.0322(7) Uani 1 1 d . . . . .
H18 H 0.1116 0.3035 0.5039 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2776(2) 0.28962(15) 0.48552(17) 0.0270(6) Uani 1 1 d . . . . .
C52 C 0.2884(2) 0.21584(15) 0.54270(16) 0.0251(6) Uani 1 1 d . . . . .
C53 C 0.3879(2) 0.19201(15) 0.56778(17) 0.0251(6) Uani 1 1 d . . . . .
C54 C 0.4609(2) 0.44751(16) 0.34670(18) 0.0324(7) Uani 1 1 d . . . . .
C55 C 0.4477(3) 0.53023(16) 0.29289(19) 0.0405(8) Uani 1 1 d G . . . .
C56 C 0.4876(5) 0.5386(4) 0.2130(2) 0.0506(11) Uani 0.52(2) 1 d DG U P B 1
H19 H 0.5259 0.4951 0.1966 0.061 Uiso 0.52(2) 1 calc R U P B 1
C57 C 0.4715(7) 0.6105(6) 0.1571(3) 0.0520(10) Uani 0.52(2) 1 d DG U P B 1
H20 H 0.4988 0.6162 0.1025 0.062 Uiso 0.52(2) 1 calc R U P B 1
C58 C 0.4155(7) 0.6741(4) 0.1812(5) 0.0526(10) Uani 0.52(2) 1 d DG U P B 1
H21 H 0.4045 0.7232 0.1430 0.063 Uiso 0.52(2) 1 calc R U P B 1
C59 C 0.3756(7) 0.6657(2) 0.2611(6) 0.0522(10) Uani 0.52(2) 1 d DG U P B 1
H22 H 0.3374 0.7092 0.2775 0.063 Uiso 0.52(2) 1 calc R U P B 1
C60 C 0.3917(5) 0.5938(3) 0.3169(4) 0.0509(10) Uani 0.52(2) 1 d DG U P B 1
H23 H 0.3645 0.5881 0.3715 0.061 Uiso 0.52(2) 1 calc R U P B 1
C56A C 0.4893(9) 0.5513(6) 0.2124(5) 0.0507(10) Uani 0.48(2) 1 d D U P B 2
H24 H 0.5246 0.5116 0.1887 0.061 Uiso 0.48(2) 1 calc R U P B 2
C57A C 0.4810(9) 0.6290(7) 0.1654(6) 0.0520(10) Uani 0.48(2) 1 d D U P B 2
H25 H 0.5090 0.6421 0.1102 0.062 Uiso 0.48(2) 1 calc R U P B 2
C58A C 0.4312(9) 0.6871(5) 0.2003(8) 0.0525(10) Uani 0.48(2) 1 d D U P B 2
H26 H 0.4251 0.7405 0.1688 0.063 Uiso 0.48(2) 1 calc R U P B 2
C59A C 0.3901(9) 0.6679(4) 0.2809(8) 0.0522(10) Uani 0.48(2) 1 d D U P B 2
H27 H 0.3576 0.7082 0.3046 0.063 Uiso 0.48(2) 1 calc R U P B 2
C60A C 0.3963(8) 0.5895(5) 0.3270(6) 0.0507(10) Uani 0.48(2) 1 d D U P B 2
H28 H 0.3656 0.5762 0.3818 0.061 Uiso 0.48(2) 1 calc R U P B 2
C61 C 0.5601(2) 0.40835(15) 0.35219(17) 0.0289(6) Uani 1 1 d . . . . .
C62 C 0.5674(2) 0.32236(15) 0.38781(17) 0.0267(6) Uani 1 1 d . . . . .
C63 C 0.6483(2) 0.27780(16) 0.35349(17) 0.0282(6) Uani 1 1 d . . . . .
C64 C 0.6495(2) 0.18933(16) 0.37602(17) 0.0297(7) Uani 1 1 d . . . . .
C65 C 0.5586(3) 0.15318(16) 0.37479(18) 0.0316(7) Uani 1 1 d . . . . .
H29 H 0.4973 0.1848 0.3576 0.038 Uiso 1 1 calc R U . . .
C66 C 0.5571(3) 0.07125(17) 0.39850(19) 0.0372(8) Uani 1 1 d . . . . .
H30 H 0.4946 0.0470 0.3980 0.045 Uiso 1 1 calc R U . . .
C67 C 0.6460(3) 0.02501(17) 0.42273(19) 0.0394(8) Uani 1 1 d . . . . .
H31 H 0.6441 -0.0310 0.4400 0.047 Uiso 1 1 calc R U . . .
C68 C 0.7379(3) 0.05997(18) 0.42202(19) 0.0389(8) Uani 1 1 d . . . . .
H32 H 0.8000 0.0280 0.4372 0.047 Uiso 1 1 calc R U . . .
C69 C 0.7394(3) 0.14187(17) 0.39905(19) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.8025 0.1657 0.3991 0.041 Uiso 1 1 calc R U . . .
C70 C 0.7315(2) 0.31716(16) 0.28859(17) 0.0297(6) Uani 1 1 d . . . . .
C71 C 0.8039(3) 0.27806(18) 0.24163(19) 0.0367(7) Uani 1 1 d . . . . .
H34 H 0.7976 0.2233 0.2492 0.044 Uiso 1 1 calc R U . . .
C72 C 0.8865(3) 0.31738(19) 0.1830(2) 0.0445(8) Uani 1 1 d . . . . .
H35 H 0.9323 0.2894 0.1499 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9025(3) 0.39440(18) 0.17265(19) 0.0390(8) Uani 1 1 d . . . . .
H36 H 0.9604 0.4191 0.1337 0.047 Uiso 1 1 calc R U . . .
C74 C 0.8327(2) 0.43836(17) 0.21993(17) 0.0301(6) Uani 1 1 d . . . . .
C75 C 0.8490(2) 0.51700(17) 0.21382(17) 0.0317(7) Uani 1 1 d . . . . .
C76 C 0.7799(3) 0.55646(17) 0.26420(18) 0.0351(7) Uani 1 1 d . . . . .
C77 C 0.8010(3) 0.6327(2) 0.2670(2) 0.0489(9) Uani 1 1 d . . . . .
H37 H 0.8608 0.6590 0.2318 0.059 Uiso 1 1 calc R U . . .
C78 C 0.7375(4) 0.6682(2) 0.3190(2) 0.0607(12) Uani 1 1 d . . . . .
H38 H 0.7531 0.7190 0.3195 0.073 Uiso 1 1 calc R U . . .
C79 C 0.6485(3) 0.6304(2) 0.3722(2) 0.0538(11) Uani 1 1 d . . . . .
H39 H 0.6058 0.6550 0.4096 0.065 Uiso 1 1 calc R U . . .
C80 C 0.6236(3) 0.55861(18) 0.37008(19) 0.0422(8) Uani 1 1 d . . . . .
H40 H 0.5628 0.5340 0.4057 0.051 Uiso 1 1 calc R U . . .
C81 C 0.6865(3) 0.52018(16) 0.31578(18) 0.0326(7) Uani 1 1 d . . . . .
C82 C 0.6634(2) 0.44457(16) 0.31388(17) 0.0291(6) Uani 1 1 d . . . . .
C83 C 0.7419(2) 0.40054(16) 0.27437(17) 0.0284(6) Uani 1 1 d . . . . .
C84 C 0.9422(3) 0.55908(18) 0.15786(18) 0.0356(7) Uani 1 1 d . . . . .
C85 C 1.0370(8) 0.5585(6) 0.1828(5) 0.0616(11) Uani 0.527(7) 1 d D U P C 1
C86 C 1.1185(8) 0.6064(5) 0.1342(5) 0.0628(10) Uani 0.527(7) 1 d D U P C 1
H41 H 1.1811 0.6107 0.1535 0.075 Uiso 0.527(7) 1 calc R U P C 1
C87 C 1.1066(10) 0.6485(10) 0.0557(8) 0.0641(9) Uani 0.527(7) 1 d D U P C 1
C88 C 1.0088(8) 0.6523(8) 0.0337(7) 0.0637(9) Uani 0.527(7) 1 d D U P C 1
H42 H 0.9979 0.6827 -0.0177 0.076 Uiso 0.527(7) 1 calc R U P C 1
C89 C 0.9280(3) 0.6123(3) 0.0861(2) 0.0626(7) Uani 0.527(7) 1 d D U P C 1
C90 C 1.0529(7) 0.5075(6) 0.2650(5) 0.0616(14) Uani 0.527(7) 1 d D U P C 1
H43 H 1.1286 0.5069 0.2699 0.092 Uiso 0.527(7) 1 calc R U P C 1
H44 H 1.0341 0.4534 0.2729 0.092 Uiso 0.527(7) 1 calc R U P C 1
H45 H 1.0062 0.5296 0.3052 0.092 Uiso 0.527(7) 1 calc R U P C 1
C91 C 1.1973(8) 0.6962(6) -0.0038(6) 0.0672(14) Uani 0.527(7) 1 d D U P C 1
H46 H 1.2243 0.6714 -0.0466 0.101 Uiso 0.527(7) 1 calc R U P C 1
H47 H 1.2565 0.6970 0.0233 0.101 Uiso 0.527(7) 1 calc R U P C 1
H48 H 1.1691 0.7505 -0.0259 0.101 Uiso 0.527(7) 1 calc R U P C 1
C92 C 0.8231(7) 0.6067(6) 0.0547(5) 0.0662(13) Uani 0.527(7) 1 d D U P C 1
H49 H 0.8236 0.6451 0.0026 0.099 Uiso 0.527(7) 1 calc R U P C 1
H50 H 0.7591 0.6183 0.0918 0.099 Uiso 0.527(7) 1 calc R U P C 1
H51 H 0.8213 0.5532 0.0504 0.099 Uiso 0.527(7) 1 calc R U P C 1
C85A C 1.0512(9) 0.5393(6) 0.1735(6) 0.0624(11) Uani 0.473(7) 1 d D U P C 2
C86A C 1.1356(9) 0.5816(6) 0.1243(6) 0.0637(10) Uani 0.473(7) 1 d D U P C 2
H52 H 1.2077 0.5639 0.1313 0.076 Uiso 0.473(7) 1 calc R U P C 2
C87A C 1.1170(11) 0.6490(12) 0.0652(9) 0.0642(9) Uani 0.473(7) 1 d D U P C 2
C88A C 1.0176(9) 0.6607(8) 0.0445(7) 0.0635(9) Uani 0.473(7) 1 d D U P C 2
H53 H 1.0065 0.7037 -0.0003 0.076 Uiso 0.473(7) 1 calc R U P C 2
C89A C 0.9280(3) 0.6123(3) 0.0861(2) 0.0626(7) Uani 0.473(7) 1 d D U P C 2
C90A C 1.0756(8) 0.4669(6) 0.2415(6) 0.0635(14) Uani 0.473(7) 1 d D U P C 2
H54 H 1.1474 0.4698 0.2523 0.095 Uiso 0.473(7) 1 calc R U P C 2
H55 H 1.0738 0.4184 0.2265 0.095 Uiso 0.473(7) 1 calc R U P C 2
H56 H 1.0211 0.4663 0.2891 0.095 Uiso 0.473(7) 1 calc R U P C 2
C91A C 1.2091(9) 0.7069(7) 0.0245(7) 0.0683(14) Uani 0.473(7) 1 d D U P C 2
H57 H 1.1826 0.7523 -0.0152 0.103 Uiso 0.473(7) 1 calc R U P C 2
H58 H 1.2709 0.6792 -0.0012 0.103 Uiso 0.473(7) 1 calc R U P C 2
H59 H 1.2316 0.7256 0.0645 0.103 Uiso 0.473(7) 1 calc R U P C 2
C92A C 0.8155(7) 0.6436(6) 0.0722(6) 0.0632(13) Uani 0.473(7) 1 d D U P C 2
H60 H 0.8185 0.6741 0.0166 0.095 Uiso 0.473(7) 1 calc R U P C 2
H61 H 0.7852 0.6778 0.1063 0.095 Uiso 0.473(7) 1 calc R U P C 2
H62 H 0.7697 0.5991 0.0847 0.095 Uiso 0.473(7) 1 calc R U P C 2
C93 C 0.1109(6) 0.6808(4) 0.3911(4) 0.0598(8) Uani 0.526(4) 1 d D U P D 1
C94 C 0.0940(13) 0.6025(5) 0.4249(6) 0.0597(8) Uani 0.526(4) 1 d D U P D 1
H63 H 0.0645 0.5742 0.3977 0.072 Uiso 0.526(4) 1 calc R U P D 1
C95 C 0.1199(6) 0.5637(4) 0.4993(4) 0.0603(9) Uani 0.526(4) 1 d D U P D 1
H64 H 0.1116 0.5085 0.5209 0.072 Uiso 0.526(4) 1 calc R U P D 1
C96 C 0.1564(6) 0.6033(4) 0.5411(4) 0.0605(9) Uani 0.526(4) 1 d D U P D 1
H65 H 0.1746 0.5762 0.5914 0.073 Uiso 0.526(4) 1 calc R U P D 1
C97 C 0.1673(6) 0.6866(4) 0.5089(4) 0.0603(9) Uani 0.526(4) 1 d D U P D 1
H66 H 0.1867 0.7165 0.5391 0.072 Uiso 0.526(4) 1 calc R U P D 1
C98 C 0.1491(8) 0.7223(4) 0.4337(4) 0.0601(9) Uani 0.526(4) 1 d D U P D 1
H67 H 0.1628 0.7765 0.4099 0.072 Uiso 0.526(4) 1 calc R U P D 1
C99 C 0.0881(7) 0.7189(5) 0.3113(5) 0.0624(11) Uani 0.526(4) 1 d D U P D 1
H68 H 0.1212 0.7700 0.2898 0.094 Uiso 0.526(4) 1 calc R U P D 1
H69 H 0.0098 0.7275 0.3138 0.094 Uiso 0.526(4) 1 calc R U P D 1
H70 H 0.1181 0.6848 0.2771 0.094 Uiso 0.526(4) 1 calc R U P D 1
C93A C 0.1423(10) 0.6520(7) 0.4592(7) 0.0603(8) Uani 0.310(4) 1 d D U P E 2
C94A C 0.102(2) 0.5986(9) 0.4370(11) 0.0600(8) Uani 0.310(4) 1 d D U P E 2
H71 H 0.1040 0.5449 0.4683 0.072 Uiso 0.310(4) 1 calc R U P E 2
C95A C 0.0542(10) 0.6188(7) 0.3678(8) 0.0605(9) Uani 0.310(4) 1 d D U P E 2
H72 H 0.0163 0.5805 0.3586 0.073 Uiso 0.310(4) 1 calc R U P E 2
C96A C 0.0617(11) 0.6879(8) 0.3173(9) 0.0600(9) Uani 0.310(4) 1 d D U P E 2
H73 H 0.0337 0.6994 0.2699 0.072 Uiso 0.310(4) 1 calc R U P E 2
C97A C 0.1135(10) 0.7478(8) 0.3342(9) 0.0595(9) Uani 0.310(4) 1 d D U P E 2
H74 H 0.1243 0.7980 0.2963 0.071 Uiso 0.310(4) 1 calc R U P E 2
C98A C 0.1465(14) 0.7313(8) 0.4049(8) 0.0597(9) Uani 0.310(4) 1 d D U P E 2
H75 H 0.1726 0.7721 0.4190 0.072 Uiso 0.310(4) 1 calc R U P E 2
C99A C 0.1776(11) 0.6369(10) 0.5347(8) 0.0613(10) Uani 0.310(4) 1 d D U P E 2
H76 H 0.2251 0.6779 0.5312 0.092 Uiso 0.310(4) 1 calc R U P E 2
H77 H 0.2170 0.5849 0.5472 0.092 Uiso 0.310(4) 1 calc R U P E 2
H78 H 0.1144 0.6377 0.5766 0.092 Uiso 0.310(4) 1 calc R U P E 2
C93B C 0.1461(5) 0.6019(7) 0.4896(6) 0.0602(8) Uani 0.164(4) 1 d D U P F 3
C94B C 0.0905(5) 0.5985(7) 0.4332(5) 0.0600(9) Uani 0.164(4) 1 d D U P F 3
H94B H 0.0609 0.5511 0.4353 0.072 Uiso 0.164(4) 1 calc R U P F 3
C95B C 0.0795(7) 0.6676(7) 0.3731(6) 0.0601(8) Uani 0.164(4) 1 d D U P F 3
H95B H 0.0416 0.6685 0.3325 0.072 Uiso 0.164(4) 1 calc R U P F 3
C96B C 0.1238(9) 0.7350(10) 0.3725(11) 0.0602(9) Uani 0.164(4) 1 d D U P F 3
H96B H 0.1159 0.7822 0.3310 0.072 Uiso 0.164(4) 1 calc R U P F 3
C97B C 0.1799(11) 0.7358(10) 0.4313(10) 0.0603(9) Uani 0.164(4) 1 d D U P F 3
H97B H 0.2094 0.7833 0.4291 0.072 Uiso 0.164(4) 1 calc R U P F 3
C98B C 0.1930(10) 0.6687(8) 0.4922(10) 0.0604(9) Uani 0.164(4) 1 d D U P F 3
H98B H 0.2308 0.6675 0.5329 0.072 Uiso 0.164(4) 1 calc R U P F 3
C99B C 0.1577(12) 0.5319(10) 0.5510(10) 0.0615(13) Uani 0.164(4) 1 d D U P F 3
H99A H 0.1031 0.4959 0.5544 0.092 Uiso 0.164(4) 1 calc R U P F 3
H99B H 0.1482 0.5448 0.6013 0.092 Uiso 0.164(4) 1 calc R U P F 3
H99C H 0.2300 0.5064 0.5400 0.092 Uiso 0.164(4) 1 calc R U P F 3
C100 C 0.3346(11) 0.3610(9) 0.1323(9) 0.1091(14) Uani 0.481(4) 1 d D U P G -1
C101 C 0.3905(10) 0.3112(8) 0.0920(8) 0.1094(14) Uani 0.481(4) 1 d D U P G -1
H79 H 0.3668 0.3059 0.0472 0.131 Uiso 0.481(4) 1 calc R U P G -1
C102 C 0.4829(10) 0.2675(8) 0.1160(8) 0.1093(14) Uani 0.481(4) 1 d D U P G -1
H80 H 0.5134 0.2265 0.0926 0.131 Uiso 0.481(4) 1 calc R U P G -1
C103 C 0.5315(11) 0.2805(8) 0.1709(8) 0.1086(14) Uani 0.481(4) 1 d D U P G -1
H81 H 0.5999 0.2572 0.1826 0.130 Uiso 0.481(4) 1 calc R U P G -1
C104 C 0.4662(13) 0.3330(10) 0.2077(9) 0.1084(14) Uani 0.481(4) 1 d D U P G -1
H82 H 0.4939 0.3453 0.2474 0.130 Uiso 0.481(4) 1 calc R U P G -1
C105 C 0.3695(12) 0.3685(10) 0.1943(10) 0.1088(14) Uani 0.481(4) 1 d D U P G -1
H83 H 0.3276 0.3977 0.2278 0.131 Uiso 0.481(4) 1 calc R U P G -1
C106 C 0.2300(11) 0.4033(8) 0.1179(9) 0.1139(17) Uani 0.481(4) 1 d D U P G -1
H84 H 0.2034 0.4328 0.1569 0.171 Uiso 0.481(4) 1 calc R U P G -1
H85 H 0.1777 0.3650 0.1227 0.171 Uiso 0.481(4) 1 calc R U P G -1
H86 H 0.2393 0.4402 0.0645 0.171 Uiso 0.481(4) 1 calc R U P G -1
C00A C 0.4188(13) 0.4449(9) 0.0522(9) 0.1096(14) Uani 0.392(5) 1 d D U P H -2
C01A C 0.5249(13) 0.4265(10) 0.0475(10) 0.1098(14) Uani 0.392(5) 1 d D U P H -2
H87 H 0.5719 0.4479 -0.0011 0.132 Uiso 0.392(5) 1 calc R U P H -2
C02A C 0.5690(14) 0.3777(10) 0.1102(10) 0.1093(14) Uani 0.392(5) 1 d D U P H -2
H88 H 0.6454 0.3724 0.1060 0.131 Uiso 0.392(5) 1 calc R U P H -2
C03A C 0.5062(14) 0.3366(12) 0.1785(11) 0.1089(14) Uani 0.392(5) 1 d D U P H -2
H89 H 0.5344 0.2983 0.2203 0.131 Uiso 0.392(5) 1 calc R U P H -2
C04A C 0.3968(16) 0.3570(12) 0.1799(12) 0.1089(14) Uani 0.392(5) 1 d D U P H -2
H90 H 0.3497 0.3328 0.2275 0.131 Uiso 0.392(5) 1 calc R U P H -2
C05A C 0.3476(14) 0.4088(10) 0.1200(10) 0.1095(14) Uani 0.392(5) 1 d D U P H -2
H91 H 0.2714 0.4186 0.1252 0.131 Uiso 0.392(5) 1 calc R U P H -2
C06A C 0.3781(14) 0.5044(10) -0.0157(9) 0.1125(18) Uani 0.392(5) 1 d D U P H -2
H92 H 0.3457 0.5513 0.0005 0.169 Uiso 0.392(5) 1 calc R U P H -2
H93 H 0.3236 0.4813 -0.0321 0.169 Uiso 0.392(5) 1 calc R U P H -2
H94 H 0.4383 0.5195 -0.0601 0.169 Uiso 0.392(5) 1 calc R U P H -2
C00B C 0.474(2) 0.3609(5) 0.1183(5) 0.1091(13) Uani 0.126(5) 1 d D U P I -3
C01B C 0.386(2) 0.3913(4) 0.0863(4) 0.1096(14) Uani 0.126(5) 1 d D U P I -3
H95 H 0.3195 0.3669 0.1062 0.132 Uiso 0.126(5) 1 calc R U P I -3
C02B C 0.396(3) 0.4583(5) 0.0242(5) 0.1100(15) Uani 0.126(5) 1 d D U P I -3
H96 H 0.3336 0.4794 0.0019 0.132 Uiso 0.126(5) 1 calc R U P I -3
C03B C 0.488(3) 0.4978(11) -0.0088(10) 0.1100(15) Uani 0.126(5) 1 d D U P I -3
H97 H 0.4926 0.5445 -0.0521 0.132 Uiso 0.126(5) 1 calc R U P I -3
C04B C 0.573(3) 0.4614(11) 0.0287(11) 0.1096(15) Uani 0.126(5) 1 d D U P I -3
H98 H 0.6402 0.4856 0.0090 0.131 Uiso 0.126(5) 1 calc R U P I -3
C05B C 0.571(3) 0.3951(11) 0.0905(10) 0.1094(15) Uani 0.126(5) 1 d D U P I -3
H99 H 0.6335 0.3736 0.1132 0.131 Uiso 0.126(5) 1 calc R U P I -3
C06B C 0.469(4) 0.2890(10) 0.1851(9) 0.1090(15) Uani 0.126(5) 1 d D U P I -3
H100 H 0.5394 0.2751 0.2011 0.163 Uiso 0.126(5) 1 calc R U P I -3
H101 H 0.4147 0.2983 0.2297 0.163 Uiso 0.126(5) 1 calc R U P I -3
H102 H 0.4477 0.2455 0.1693 0.163 Uiso 0.126(5) 1 calc R U P I -3


_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
C4 C3 1.381(14) . ?
C4 C5 1.395(4) . ?
C4 C3A 1.413(14) . ?
C4 C5A 1.395(4) . ?
C4 C10 1.494(4) . ?
C1 C2 1.380(9) . ?
C1 C6 1.378(9) . ?
C1 C7 1.517(8) . ?
C2 H 0.9500 . ?
C2 C3 1.405(10) . ?
C3 C8 1.488(10) . ?
C5 C6 1.367(8) . ?
C5 C9 1.552(10) . ?
C6 HA 0.9500 . ?
C7 HB 0.9800 . ?
C7 HC 0.9800 . ?
C7 HD 0.9800 . ?
C8 HE 0.9800 . ?
C8 HF 0.9800 . ?
C8 HG 0.9800 . ?
C9 HH 0.9800 . ?
C9 HI 0.9800 . ?
C9 HJ 0.9800 . ?
C1A C2A 1.378(10) . ?
C1A C6A 1.378(9) . ?
C1A C7A 1.536(9) . ?
C2A HK 0.9500 . ?
C2A C3A 1.411(11) . ?
C3A C8A 1.525(10) . ?
C5A C6A 1.439(8) . ?
C5A C9A 1.464(10) . ?
C6A HL 0.9500 . ?
C7A HM 0.9800 . ?
C7A HN 0.9800 . ?
C7A HO 0.9800 . ?
C8A HP 0.9800 . ?
C8A HQ 0.9800 . ?
C8A HR 0.9800 . ?
C9A HS 0.9800 . ?
C9A HT 0.9800 . ?
C9A HU 0.9800 . ?
C10 C11 1.404(4) . ?
C10 C23 1.409(4) . ?
C11 C12 1.433(4) . ?
C11 C16 1.433(4) . ?
C12 HV 0.9500 . ?
C12 C13 1.351(5) . ?
C13 HW 0.9500 . ?
C13 C14 1.414(5) . ?
C14 HX 0.9500 . ?
C14 C15 1.362(4) . ?
C15 HY 0.9500 . ?
C15 C16 1.420(4) . ?
C16 C17 1.422(4) . ?
C17 C18 1.405(4) . ?
C17 C32 1.468(4) . ?
C18 C19 1.445(4) . ?
C18 C23 1.432(4) . ?
C19 C20 1.382(4) . ?
C19 C24 1.464(4) . ?
C20 HZ 0.9500 . ?
C20 C21 1.403(4) . ?
C21 H1 0.9500 . ?
C21 C22 1.366(4) . ?
C22 H2 0.9500 . ?
C22 C23 1.426(4) . ?
C24 C25 1.494(4) . ?
C24 C31 1.374(4) . ?
C25 C26 1.399(4) . ?
C25 C30 1.392(5) . ?
C26 H3 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H4 0.9500 . ?
C27 C28 1.371(6) . ?
C28 H5 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H6 0.9500 . ?
C29 C30 1.397(5) . ?
C30 H7 0.9500 . ?
C31 C32 1.465(4) . ?
C31 C52 1.459(4) . ?
C32 C33 1.372(4) . ?
C33 C34 1.498(4) . ?
C33 C40 1.465(4) . ?
C34 C35 1.392(5) . ?
C34 C39 1.389(5) . ?
C35 H8 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H9 0.9500 . ?
C36 C37 1.368(7) . ?
C37 H10 0.9500 . ?
C37 C38 1.371(7) . ?
C38 H11 0.9500 . ?
C38 C39 1.415(5) . ?
C39 H12 0.9500 . ?
C40 C41 1.384(4) . ?
C40 C53 1.440(4) . ?
C41 H13 0.9500 . ?
C41 C42 1.402(4) . ?
C42 H14 0.9500 . ?
C42 C43 1.367(4) . ?
C43 H15 0.9500 . ?
C43 C44 1.421(4) . ?
C44 C45 1.422(4) . ?
C44 C53 1.435(4) . ?
C45 C46 1.414(4) . ?
C45 C62 1.468(4) . ?
C46 C47 1.436(4) . ?
C46 C51 1.430(4) . ?
C47 C48 1.375(4) . ?
C47 C54 1.458(4) . ?
C48 H16 0.9500 . ?
C48 C49 1.408(4) . ?
C49 H17 0.9500 . ?
C49 C50 1.360(4) . ?
C50 H18 0.9500 . ?
C50 C51 1.413(4) . ?
C51 C52 1.413(4) . ?
C52 C53 1.402(4) . ?
C54 C55 1.508(4) . ?
C54 C61 1.368(4) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 C56A 1.386(10) . ?
C55 C60A 1.400(9) . ?
C56 H19 0.9500 . ?
C56 C57 1.3900 . ?
C57 H20 0.9500 . ?
C57 C58 1.3900 . ?
C58 H21 0.9500 . ?
C58 C59 1.3900 . ?
C59 H22 0.9500 . ?
C59 C60 1.3900 . ?
C60 H23 0.9500 . ?
C56A H24 0.9500 . ?
C56A C57A 1.388(9) . ?
C57A H25 0.9500 . ?
C57A C58A 1.386(9) . ?
C58A H26 0.9500 . ?
C58A C59A 1.386(10) . ?
C59A H27 0.9500 . ?
C59A C60A 1.391(9) . ?
C60A H28 0.9500 . ?
C61 C62 1.466(4) . ?
C61 C82 1.471(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.498(4) . ?
C63 C70 1.462(4) . ?
C64 C65 1.394(4) . ?
C64 C69 1.390(4) . ?
C65 H29 0.9500 . ?
C65 C66 1.388(4) . ?
C66 H30 0.9500 . ?
C66 C67 1.378(5) . ?
C67 H31 0.9500 . ?
C67 C68 1.382(5) . ?
C68 H32 0.9500 . ?
C68 C69 1.388(4) . ?
C69 H33 0.9500 . ?
C70 C71 1.382(4) . ?
C70 C83 1.442(4) . ?
C71 H34 0.9500 . ?
C71 C72 1.404(4) . ?
C72 H35 0.9500 . ?
C72 C73 1.357(5) . ?
C73 H36 0.9500 . ?
C73 C74 1.424(4) . ?
C74 C75 1.404(4) . ?
C74 C83 1.435(4) . ?
C75 C76 1.406(4) . ?
C75 C84 1.495(4) . ?
C76 C77 1.428(4) . ?
C76 C81 1.430(4) . ?
C77 H37 0.9500 . ?
C77 C78 1.354(5) . ?
C78 H38 0.9500 . ?
C78 C79 1.411(5) . ?
C79 H39 0.9500 . ?
C79 C80 1.363(4) . ?
C80 H40 0.9500 . ?
C80 C81 1.413(4) . ?
C81 C82 1.420(4) . ?
C82 C83 1.397(4) . ?
C84 C85 1.366(11) . ?
C84 C89 1.385(5) . ?
C84 C85A 1.448(12) . ?
C84 C89A 1.385(5) . ?
C85 C86 1.395(9) . ?
C85 C90 1.525(10) . ?
C86 H41 0.9500 . ?
C86 C87 1.416(11) . ?
C87 C88 1.366(10) . ?
C87 C91 1.538(10) . ?
C88 H42 0.9500 . ?
C88 C89 1.346(9) . ?
C89 C92 1.574(9) . ?
C90 H43 0.9800 . ?
C90 H44 0.9800 . ?
C90 H45 0.9800 . ?
C91 H46 0.9800 . ?
C91 H47 0.9800 . ?
C91 H48 0.9800 . ?
C92 H49 0.9800 . ?
C92 H50 0.9800 . ?
C92 H51 0.9800 . ?
C85A C86A 1.376(10) . ?
C85A C90A 1.537(10) . ?
C86A H52 0.9500 . ?
C86A C87A 1.375(12) . ?
C87A C88A 1.362(11) . ?
C87A C91A 1.562(11) . ?
C88A H53 0.9500 . ?
C88A C89A 1.444(10) . ?
C89A C92A 1.508(9) . ?
C90A H54 0.9800 . ?
C90A H55 0.9800 . ?
C90A H56 0.9800 . ?
C91A H57 0.9800 . ?
C91A H58 0.9800 . ?
C91A H59 0.9800 . ?
C92A H60 0.9800 . ?
C92A H61 0.9800 . ?
C92A H62 0.9800 . ?
C93 C94 1.363(7) . ?
C93 C98 1.394(7) . ?
C93 C99 1.464(10) . ?
C94 H63 0.9500 . ?
C94 C95 1.397(7) . ?
C95 H64 0.9500 . ?
C95 C96 1.348(7) . ?
C96 H65 0.9500 . ?
C96 C97 1.428(7) . ?
C97 H66 0.9500 . ?
C97 C98 1.366(7) . ?
C98 H67 0.9500 . ?
C99 H68 0.9800 . ?
C99 H69 0.9800 . ?
C99 H70 0.9800 . ?
C93A C94A 1.326(13) . ?
C93A C98A 1.452(13) . ?
C93A C99A 1.458(14) . ?
C94A H71 0.9500 . ?
C94A C95A 1.425(14) . ?
C95A H72 0.9500 . ?
C95A C96A 1.288(13) . ?
C96A H73 0.9500 . ?
C96A C97A 1.449(13) . ?
C97A H74 0.9500 . ?
C97A C98A 1.361(14) . ?
C98A H75 0.9500 . ?
C99A H76 0.9800 . ?
C99A H77 0.9800 . ?
C99A H78 0.9800 . ?
C93B C94B 1.369(8) . ?
C93B C98B 1.407(9) . ?
C93B C99B 1.409(16) . ?
C94B H94B 0.9500 . ?
C94B C95B 1.385(8) . ?
C95B H95B 0.9500 . ?
C95B C96B 1.379(9) . ?
C96B H96B 0.9500 . ?
C96B C97B 1.398(9) . ?
C97B H97B 0.9500 . ?
C97B C98B 1.375(9) . ?
C98B H98B 0.9500 . ?
C99B H99A 0.9800 . ?
C99B H99B 0.9800 . ?
C99B H99C 0.9800 . ?
C100 C101 1.352(14) . ?
C100 C105 1.330(19) . ?
C100 C106 1.473(15) . ?
C101 H79 0.9500 . ?
C101 C102 1.396(13) . ?
C102 H80 0.9500 . ?
C102 C103 1.356(15) . ?
C103 H81 0.9500 . ?
C103 C104 1.394(16) . ?
C104 H82 0.9500 . ?
C104 C105 1.342(19) . ?
C105 H83 0.9500 . ?
C106 H84 0.9800 . ?
C106 H85 0.9800 . ?
C106 H86 0.9800 . ?
C00A C01A 1.336(16) . ?
C00A C05A 1.388(19) . ?
C00A C06A 1.492(16) . ?
C01A H87 0.9500 . ?
C01A C02A 1.377(15) . ?
C02A H88 0.9500 . ?
C02A C03A 1.367(17) . ?
C03A H89 0.9500 . ?
C03A C04A 1.386(19) . ?
C04A H90 0.9500 . ?
C04A C05A 1.39(2) . ?
C05A H91 0.9500 . ?
C06A H92 0.9800 . ?
C06A H93 0.9800 . ?
C06A H94 0.9800 . ?
C00B C01B 1.34(2) . ?
C00B C05B 1.37(2) . ?
C00B C06B 1.464(16) . ?
C01B H95 0.9500 . ?
C01B C02B 1.364(10) . ?
C02B H96 0.9500 . ?
C02B C03B 1.36(2) . ?
C03B H97 0.9500 . ?
C03B C04B 1.38(2) . ?
C04B H98 0.9500 . ?
C04B C05B 1.35(2) . ?
C05B H99 0.9500 . ?
C06B H100 0.9800 . ?
C06B H101 0.9800 . ?
C06B H102 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
C3 C4 C5 116.7(5) . . ?
C3 C4 C10 121.7(5) . . ?
C5 C4 C10 121.6(3) . . ?
C3A C4 C10 115.4(5) . . ?
C5A C4 C3A 123.0(5) . . ?
C5A C4 C10 121.6(3) . . ?
C2 C1 C7 119.8(7) . . ?
C6 C1 C2 118.8(6) . . ?
C6 C1 C7 121.3(7) . . ?
C1 C2 H 118.5 . . ?
C1 C2 C3 123.0(8) . . ?
C3 C2 H 118.5 . . ?
C4 C3 C2 118.2(8) . . ?
C4 C3 C8 120.7(8) . . ?
C2 C3 C8 121.0(9) . . ?
C4 C5 C9 117.0(5) . . ?
C6 C5 C4 125.0(5) . . ?
C6 C5 C9 117.2(6) . . ?
C1 C6 HA 121.1 . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 HA 121.1 . . ?
C1 C7 HB 109.5 . . ?
C1 C7 HC 109.5 . . ?
C1 C7 HD 109.5 . . ?
HB C7 HC 109.5 . . ?
HB C7 HD 109.5 . . ?
HC C7 HD 109.5 . . ?
C3 C8 HE 109.5 . . ?
C3 C8 HF 109.5 . . ?
C3 C8 HG 109.5 . . ?
HE C8 HF 109.5 . . ?
HE C8 HG 109.5 . . ?
HF C8 HG 109.5 . . ?
C5 C9 HH 109.5 . . ?
C5 C9 HI 109.5 . . ?
C5 C9 HJ 109.5 . . ?
HH C9 HI 109.5 . . ?
HH C9 HJ 109.5 . . ?
HI C9 HJ 109.5 . . ?
C2A C1A C7A 120.7(7) . . ?
C6A C1A C2A 117.9(7) . . ?
C6A C1A C7A 121.3(7) . . ?
C1A C2A HK 119.5 . . ?
C1A C2A C3A 121.0(8) . . ?
C3A C2A HK 119.5 . . ?
C4 C3A C8A 120.6(9) . . ?
C2A C3A C4 118.8(8) . . ?
C2A C3A C8A 120.3(10) . . ?
C4 C5A C6A 113.7(4) . . ?
C4 C5A C9A 124.3(6) . . ?
C6A C5A C9A 121.5(6) . . ?
C1A C6A C5A 125.3(7) . . ?
C1A C6A HL 117.3 . . ?
C5A C6A HL 117.3 . . ?
C1A C7A HM 109.5 . . ?
C1A C7A HN 109.5 . . ?
C1A C7A HO 109.5 . . ?
HM C7A HN 109.5 . . ?
HM C7A HO 109.5 . . ?
HN C7A HO 109.5 . . ?
C3A C8A HP 109.5 . . ?
C3A C8A HQ 109.5 . . ?
C3A C8A HR 109.5 . . ?
HP C8A HQ 109.5 . . ?
HP C8A HR 109.5 . . ?
HQ C8A HR 109.5 . . ?
C5A C9A HS 109.5 . . ?
C5A C9A HT 109.5 . . ?
C5A C9A HU 109.5 . . ?
HS C9A HT 109.5 . . ?
HS C9A HU 109.5 . . ?
HT C9A HU 109.5 . . ?
C11 C10 C4 120.3(3) . . ?
C11 C10 C23 119.8(3) . . ?
C23 C10 C4 119.9(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 C16 120.4(3) . . ?
C12 C11 C16 118.1(3) . . ?
C11 C12 HV 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 HV 119.4 . . ?
C12 C13 HW 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 HW 119.7 . . ?
C13 C14 HX 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 HX 120.0 . . ?
C14 C15 HY 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 HY 119.3 . . ?
C15 C16 C11 118.3(3) . . ?
C15 C16 C17 122.6(3) . . ?
C17 C16 C11 118.9(3) . . ?
C16 C17 C32 123.9(3) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C32 117.1(2) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 C23 120.0(3) . . ?
C23 C18 C19 119.5(3) . . ?
C18 C19 C24 118.6(2) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 122.9(3) . . ?
C19 C20 HZ 119.2 . . ?
C19 C20 C21 121.7(3) . . ?
C21 C20 HZ 119.2 . . ?
C20 C21 H1 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H1 119.5 . . ?
C21 C22 H2 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H2 119.8 . . ?
C10 C23 C18 119.5(3) . . ?
C10 C23 C22 121.7(3) . . ?
C22 C23 C18 118.7(3) . . ?
C19 C24 C25 118.6(2) . . ?
C31 C24 C19 119.4(3) . . ?
C31 C24 C25 121.7(2) . . ?
C26 C25 C24 119.7(3) . . ?
C30 C25 C24 122.0(3) . . ?
C30 C25 C26 118.3(3) . . ?
C25 C26 H3 119.4 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H3 119.4 . . ?
C26 C27 H4 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H4 120.1 . . ?
C27 C28 H5 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H5 119.8 . . ?
C28 C29 H6 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H6 119.9 . . ?
C25 C30 C29 120.2(4) . . ?
C25 C30 H7 119.9 . . ?
C29 C30 H7 119.9 . . ?
C24 C31 C32 119.6(2) . . ?
C24 C31 C52 124.6(3) . . ?
C52 C31 C32 115.3(2) . . ?
C31 C32 C17 115.5(2) . . ?
C33 C32 C17 125.2(3) . . ?
C33 C32 C31 118.8(2) . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 C40 120.2(3) . . ?
C40 C33 C34 118.8(3) . . ?
C35 C34 C33 119.1(3) . . ?
C39 C34 C33 122.3(3) . . ?
C39 C34 C35 118.6(3) . . ?
C34 C35 H8 119.1 . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 H8 119.1 . . ?
C35 C36 H9 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H9 120.3 . . ?
C36 C37 H10 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C38 C37 H10 119.6 . . ?
C37 C38 H11 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C39 C38 H11 119.9 . . ?
C34 C39 C38 119.3(4) . . ?
C34 C39 H12 120.3 . . ?
C38 C39 H12 120.3 . . ?
C41 C40 C33 123.0(3) . . ?
C41 C40 C53 118.6(3) . . ?
C53 C40 C33 118.3(3) . . ?
C40 C41 H13 119.5 . . ?
C40 C41 C42 121.1(3) . . ?
C42 C41 H13 119.5 . . ?
C41 C42 H14 119.4 . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H14 119.4 . . ?
C42 C43 H15 119.5 . . ?
C42 C43 C44 121.1(3) . . ?
C44 C43 H15 119.5 . . ?
C43 C44 C45 123.2(3) . . ?
C43 C44 C53 117.8(3) . . ?
C45 C44 C53 118.9(3) . . ?
C44 C45 C62 125.0(3) . . ?
C46 C45 C44 118.4(2) . . ?
C46 C45 C62 116.5(3) . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 C51 120.1(2) . . ?
C51 C46 C47 119.8(3) . . ?
C46 C47 C54 119.1(3) . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 C54 122.6(3) . . ?
C47 C48 H16 119.2 . . ?
C47 C48 C49 121.7(3) . . ?
C49 C48 H16 119.2 . . ?
C48 C49 H17 119.6 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H17 119.6 . . ?
C49 C50 H18 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H18 119.7 . . ?
C50 C51 C46 118.9(3) . . ?
C50 C51 C52 122.1(3) . . ?
C52 C51 C46 119.0(3) . . ?
C51 C52 C31 123.0(3) . . ?
C53 C52 C31 118.0(2) . . ?
C53 C52 C51 118.9(2) . . ?
C44 C53 C40 120.2(3) . . ?
C52 C53 C40 119.8(2) . . ?
C52 C53 C44 120.0(3) . . ?
C47 C54 C55 117.8(3) . . ?
C61 C54 C47 119.7(3) . . ?
C61 C54 C55 122.1(3) . . ?
C56 C55 C54 114.9(3) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 C54 124.8(3) . . ?
C56A C55 C54 123.3(5) . . ?
C56A C55 C60A 118.4(6) . . ?
C60A C55 C54 118.1(5) . . ?
C55 C56 H19 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H19 120.0 . . ?
C56 C57 H20 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H20 120.0 . . ?
C57 C58 H21 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H21 120.0 . . ?
C58 C59 H22 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H22 120.0 . . ?
C55 C60 H23 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H23 120.0 . . ?
C55 C56A H24 119.1 . . ?
C55 C56A C57A 121.8(7) . . ?
C57A C56A H24 119.1 . . ?
C56A C57A H25 120.5 . . ?
C58A C57A C56A 119.0(7) . . ?
C58A C57A H25 120.5 . . ?
C57A C58A H26 119.8 . . ?
C57A C58A C59A 120.4(6) . . ?
C59A C58A H26 119.8 . . ?
C58A C59A H27 120.0 . . ?
C58A C59A C60A 120.1(7) . . ?
C60A C59A H27 120.0 . . ?
C55 C60A H28 119.9 . . ?
C59A C60A C55 120.2(7) . . ?
C59A C60A H28 119.9 . . ?
C54 C61 C62 119.5(2) . . ?
C54 C61 C82 124.1(2) . . ?
C62 C61 C82 115.8(2) . . ?
C61 C62 C45 115.5(2) . . ?
C63 C62 C45 125.3(2) . . ?
C63 C62 C61 118.4(2) . . ?
C62 C63 C64 121.9(2) . . ?
C62 C63 C70 119.8(2) . . ?
C70 C63 C64 118.2(2) . . ?
C65 C64 C63 119.8(3) . . ?
C69 C64 C63 121.4(3) . . ?
C69 C64 C65 118.8(3) . . ?
C64 C65 H29 119.8 . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 H29 119.8 . . ?
C65 C66 H30 119.9 . . ?
C67 C66 C65 120.2(3) . . ?
C67 C66 H30 119.9 . . ?
C66 C67 H31 119.9 . . ?
C66 C67 C68 120.1(3) . . ?
C68 C67 H31 119.9 . . ?
C67 C68 H32 120.1 . . ?
C67 C68 C69 119.9(3) . . ?
C69 C68 H32 120.1 . . ?
C64 C69 H33 119.7 . . ?
C68 C69 C64 120.6(3) . . ?
C68 C69 H33 119.7 . . ?
C71 C70 C63 123.5(3) . . ?
C71 C70 C83 117.8(3) . . ?
C83 C70 C63 118.7(2) . . ?
C70 C71 H34 119.3 . . ?
C70 C71 C72 121.5(3) . . ?
C72 C71 H34 119.3 . . ?
C71 C72 H35 119.2 . . ?
C73 C72 C71 121.6(3) . . ?
C73 C72 H35 119.2 . . ?
C72 C73 H36 119.9 . . ?
C72 C73 C74 120.3(3) . . ?
C74 C73 H36 119.9 . . ?
C73 C74 C83 118.1(3) . . ?
C75 C74 C73 122.3(3) . . ?
C75 C74 C83 119.6(3) . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 C84 121.6(3) . . ?
C76 C75 C84 118.5(3) . . ?
C75 C76 C77 121.8(3) . . ?
C75 C76 C81 120.5(3) . . ?
C77 C76 C81 117.8(3) . . ?
C76 C77 H37 119.3 . . ?
C78 C77 C76 121.3(3) . . ?
C78 C77 H37 119.3 . . ?
C77 C78 H38 119.7 . . ?
C77 C78 C79 120.6(3) . . ?
C79 C78 H38 119.7 . . ?
C78 C79 H39 120.0 . . ?
C80 C79 C78 120.1(3) . . ?
C80 C79 H39 120.0 . . ?
C79 C80 H40 119.4 . . ?
C79 C80 C81 121.1(3) . . ?
C81 C80 H40 119.4 . . ?
C80 C81 C76 119.0(3) . . ?
C80 C81 C82 122.0(3) . . ?
C82 C81 C76 118.9(3) . . ?
C81 C82 C61 123.7(2) . . ?
C83 C82 C61 116.9(2) . . ?
C83 C82 C81 119.5(3) . . ?
C74 C83 C70 120.2(2) . . ?
C82 C83 C70 119.9(3) . . ?
C82 C83 C74 119.9(2) . . ?
C85 C84 C75 120.3(4) . . ?
C85 C84 C89 117.6(4) . . ?
C89 C84 C75 120.7(3) . . ?
C85A C84 C75 120.9(4) . . ?
C89A C84 C75 120.7(3) . . ?
C89A C84 C85A 118.1(5) . . ?
C84 C85 C86 120.2(7) . . ?
C84 C85 C90 120.2(7) . . ?
C86 C85 C90 119.6(8) . . ?
C85 C86 H41 120.5 . . ?
C85 C86 C87 119.0(9) . . ?
C87 C86 H41 120.5 . . ?
C86 C87 C91 122.0(8) . . ?
C88 C87 C86 119.2(9) . . ?
C88 C87 C91 118.6(8) . . ?
C87 C88 H42 120.5 . . ?
C89 C88 C87 119.1(9) . . ?
C89 C88 H42 120.5 . . ?
C84 C89 C92 116.8(4) . . ?
C88 C89 C84 123.2(6) . . ?
C88 C89 C92 117.6(6) . . ?
C85 C90 H43 109.5 . . ?
C85 C90 H44 109.5 . . ?
C85 C90 H45 109.5 . . ?
H43 C90 H44 109.5 . . ?
H43 C90 H45 109.5 . . ?
H44 C90 H45 109.5 . . ?
C87 C91 H46 109.5 . . ?
C87 C91 H47 109.5 . . ?
C87 C91 H48 109.5 . . ?
H46 C91 H47 109.5 . . ?
H46 C91 H48 109.5 . . ?
H47 C91 H48 109.5 . . ?
C89 C92 H49 109.5 . . ?
C89 C92 H50 109.5 . . ?
C89 C92 H51 109.5 . . ?
H49 C92 H50 109.5 . . ?
H49 C92 H51 109.5 . . ?
H50 C92 H51 109.5 . . ?
C84 C85A C90A 120.4(7) . . ?
C86A C85A C84 120.5(8) . . ?
C86A C85A C90A 118.9(9) . . ?
C85A C86A H52 119.6 . . ?
C87A C86A C85A 120.8(9) . . ?
C87A C86A H52 119.6 . . ?
C86A C87A C91A 119.5(9) . . ?
C88A C87A C86A 117.0(10) . . ?
C88A C87A C91A 123.5(10) . . ?
C87A C88A H53 117.8 . . ?
C87A C88A C89A 124.5(10) . . ?
C89A C88A H53 117.8 . . ?
C84 C89A C88A 115.5(6) . . ?
C84 C89A C92A 119.7(4) . . ?
C88A C89A C92A 119.0(7) . . ?
C85A C90A H54 109.5 . . ?
C85A C90A H55 109.5 . . ?
C85A C90A H56 109.5 . . ?
H54 C90A H55 109.5 . . ?
H54 C90A H56 109.5 . . ?
H55 C90A H56 109.5 . . ?
C87A C91A H57 109.5 . . ?
C87A C91A H58 109.5 . . ?
C87A C91A H59 109.5 . . ?
H57 C91A H58 109.5 . . ?
H57 C91A H59 109.5 . . ?
H58 C91A H59 109.5 . . ?
C89A C92A H60 109.5 . . ?
C89A C92A H61 109.5 . . ?
C89A C92A H62 109.5 . . ?
H60 C92A H61 109.5 . . ?
H60 C92A H62 109.5 . . ?
H61 C92A H62 109.5 . . ?
C94 C93 C98 118.9(6) . . ?
C94 C93 C99 119.1(7) . . ?
C98 C93 C99 122.0(6) . . ?
C93 C94 H63 119.8 . . ?
C93 C94 C95 120.3(6) . . ?
C95 C94 H63 119.8 . . ?
C94 C95 H64 119.4 . . ?
C96 C95 C94 121.1(5) . . ?
C96 C95 H64 119.4 . . ?
C95 C96 H65 120.4 . . ?
C95 C96 C97 119.2(5) . . ?
C97 C96 H65 120.4 . . ?
C96 C97 H66 120.7 . . ?
C98 C97 C96 118.7(5) . . ?
C98 C97 H66 120.7 . . ?
C93 C98 H67 119.3 . . ?
C97 C98 C93 121.5(6) . . ?
C97 C98 H67 119.3 . . ?
C93 C99 H68 109.5 . . ?
C93 C99 H69 109.5 . . ?
C93 C99 H70 109.5 . . ?
H68 C99 H69 109.5 . . ?
H68 C99 H70 109.5 . . ?
H69 C99 H70 109.5 . . ?
C94A C93A C98A 116.4(12) . . ?
C94A C93A C99A 124.5(12) . . ?
C98A C93A C99A 119.1(11) . . ?
C93A C94A H71 118.8 . . ?
C93A C94A C95A 122.4(13) . . ?
C95A C94A H71 118.8 . . ?
C94A C95A H72 119.2 . . ?
C96A C95A C94A 121.5(12) . . ?
C96A C95A H72 119.2 . . ?
C95A C96A H73 120.5 . . ?
C95A C96A C97A 118.9(13) . . ?
C97A C96A H73 120.5 . . ?
C96A C97A H74 120.4 . . ?
C98A C97A C96A 119.2(12) . . ?
C98A C97A H74 120.4 . . ?
C93A C98A H75 119.6 . . ?
C97A C98A C93A 120.8(12) . . ?
C97A C98A H75 119.6 . . ?
C93A C99A H76 109.5 . . ?
C93A C99A H77 109.5 . . ?
C93A C99A H78 109.5 . . ?
H76 C99A H77 109.5 . . ?
H76 C99A H78 109.5 . . ?
H77 C99A H78 109.5 . . ?
C94B C93B C98B 126.3(12) . . ?
C94B C93B C99B 117.1(12) . . ?
C98B C93B C99B 116.5(12) . . ?
C93B C94B H94B 121.6 . . ?
C93B C94B C95B 116.7(10) . . ?
C95B C94B H94B 121.6 . . ?
C94B C95B H95B 120.2 . . ?
C96B C95B C94B 119.6(12) . . ?
C96B C95B H95B 120.2 . . ?
C95B C96B H96B 119.1 . . ?
C95B C96B C97B 121.7(15) . . ?
C97B C96B H96B 119.1 . . ?
C96B C97B H97B 119.6 . . ?
C98B C97B C96B 120.8(15) . . ?
C98B C97B H97B 119.6 . . ?
C93B C98B H98B 122.6 . . ?
C97B C98B C93B 114.8(14) . . ?
C97B C98B H98B 122.6 . . ?
C93B C99B H99A 109.5 . . ?
C93B C99B H99B 109.5 . . ?
C93B C99B H99C 109.5 . . ?
H99A C99B H99B 109.5 . . ?
H99A C99B H99C 109.5 . . ?
H99B C99B H99C 109.5 . . ?
C101 C100 C106 124.8(12) . . ?
C105 C100 C101 119.2(12) . . ?
C105 C100 C106 115.8(12) . . ?
C100 C101 H79 119.9 . . ?
C100 C101 C102 120.1(12) . . ?
C102 C101 H79 119.9 . . ?
C101 C102 H80 118.3 . . ?
C103 C102 C101 123.5(12) . . ?
C103 C102 H80 118.3 . . ?
C102 C103 H81 125.1 . . ?
C102 C103 C104 109.9(13) . . ?
C104 C103 H81 125.1 . . ?
C103 C104 H82 115.7 . . ?
C105 C104 C103 128.6(14) . . ?
C105 C104 H82 115.7 . . ?
C100 C105 C104 117.4(13) . . ?
C100 C105 H83 121.3 . . ?
C104 C105 H83 121.3 . . ?
C100 C106 H84 109.5 . . ?
C100 C106 H85 109.5 . . ?
C100 C106 H86 109.5 . . ?
H84 C106 H85 109.5 . . ?
H84 C106 H86 109.5 . . ?
H85 C106 H86 109.5 . . ?
C01A C00A C05A 119.8(15) . . ?
C01A C00A C06A 119.6(15) . . ?
C05A C00A C06A 120.7(14) . . ?
C00A C01A H87 118.6 . . ?
C00A C01A C02A 122.8(16) . . ?
C02A C01A H87 118.6 . . ?
C01A C02A H88 119.0 . . ?
C03A C02A C01A 121.9(16) . . ?
C03A C02A H88 119.0 . . ?
C02A C03A H89 123.7 . . ?
C02A C03A C04A 112.6(17) . . ?
C04A C03A H89 123.7 . . ?
C03A C04A H90 116.1 . . ?
C03A C04A C05A 127.9(18) . . ?
C05A C04A H90 116.1 . . ?
C00A C05A C04A 114.6(15) . . ?
C00A C05A H91 122.7 . . ?
C04A C05A H91 122.7 . . ?
C00A C06A H92 109.5 . . ?
C00A C06A H93 109.5 . . ?
C00A C06A H94 109.5 . . ?
H92 C06A H93 109.5 . . ?
H92 C06A H94 109.5 . . ?
H93 C06A H94 109.5 . . ?
C01B C00B C05B 122.0(11) . . ?
C01B C00B C06B 120(2) . . ?
C05B C00B C06B 118(2) . . ?
C00B C01B H95 121.2 . . ?
C00B C01B C02B 117.7(19) . . ?
C02B C01B H95 121.2 . . ?
C01B C02B H96 117.0 . . ?
C03B C02B C01B 126(2) . . ?
C03B C02B H96 117.0 . . ?
C02B C03B H97 124.2 . . ?
C02B C03B C04B 111.5(18) . . ?
C04B C03B H97 124.2 . . ?
C03B C04B H98 116.5 . . ?
C05B C04B C03B 127(2) . . ?
C05B C04B H98 116.5 . . ?
C00B C05B H99 122.0 . . ?
C04B C05B C00B 116(2) . . ?
C04B C05B H99 122.0 . . ?
C00B C06B H100 109.5 . . ?
C00B C06B H101 109.5 . . ?
C00B C06B H102 109.5 . . ?
H100 C06B H101 109.5 . . ?
H100 C06B H102 109.5 . . ?
H101 C06B H102 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
C4 C5 C6 C1 -5.6(10) . . . . ?
C4 C5A C6A C1A 3.0(10) . . . . ?
C4 C10 C11 C12 -9.4(4) . . . . ?
C4 C10 C11 C16 171.7(3) . . . . ?
C4 C10 C23 C18 -172.8(2) . . . . ?
C4 C10 C23 C22 6.9(4) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C1 C2 C3 C8 -179.3(13) . . . . ?
C2 C1 C6 C5 1.8(12) . . . . ?
C3 C4 C5 C6 9.2(13) . . . . ?
C3 C4 C5 C9 178.2(15) . . . . ?
C3 C4 C10 C11 -88.6(13) . . . . ?
C3 C4 C10 C23 90.8(13) . . . . ?
C5 C4 C3 C2 -9(2) . . . . ?
C5 C4 C3 C8 176.4(13) . . . . ?
C5 C4 C10 C11 90.9(4) . . . . ?
C5 C4 C10 C23 -89.8(4) . . . . ?
C6 C1 C2 C3 -2.3(17) . . . . ?
C7 C1 C2 C3 -178.8(14) . . . . ?
C7 C1 C6 C5 178.3(8) . . . . ?
C9 C5 C6 C1 -174.6(11) . . . . ?
C1A C2A C3A C4 -2(2) . . . . ?
C1A C2A C3A C8A -176.2(13) . . . . ?
C2A C1A C6A C5A -0.5(13) . . . . ?
C3A C4 C5A C6A -5.2(14) . . . . ?
C3A C4 C5A C9A -177.5(16) . . . . ?
C3A C4 C10 C11 -90.8(12) . . . . ?
C3A C4 C10 C23 88.5(12) . . . . ?
C5A C4 C3A C2A 5(2) . . . . ?
C5A C4 C3A C8A 179.1(11) . . . . ?
C5A C4 C10 C11 90.9(4) . . . . ?
C5A C4 C10 C23 -89.8(4) . . . . ?
C6A C1A C2A C3A -0.1(17) . . . . ?
C7A C1A C2A C3A -176.7(14) . . . . ?
C7A C1A C6A C5A 176.1(8) . . . . ?
C9A C5A C6A C1A 175.5(12) . . . . ?
C10 C4 C3 C2 170.6(12) . . . . ?
C10 C4 C3 C8 -4(2) . . . . ?
C10 C4 C5 C6 -170.2(5) . . . . ?
C10 C4 C5 C9 -1.2(10) . . . . ?
C10 C4 C3A C2A -173.4(13) . . . . ?
C10 C4 C3A C8A 1(2) . . . . ?
C10 C4 C5A C6A 173.0(5) . . . . ?
C10 C4 C5A C9A 0.7(12) . . . . ?
C10 C11 C12 C13 -174.2(3) . . . . ?
C10 C11 C16 C15 172.7(3) . . . . ?
C10 C11 C16 C17 -3.3(4) . . . . ?
C11 C10 C23 C18 6.5(4) . . . . ?
C11 C10 C23 C22 -173.8(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C16 C17 C18 15.3(4) . . . . ?
C11 C16 C17 C32 -167.3(3) . . . . ?
C12 C11 C16 C15 -6.2(4) . . . . ?
C12 C11 C16 C17 177.8(3) . . . . ?
C12 C13 C14 C15 -3.2(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 C11 3.2(5) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C15 C16 C17 C18 -160.5(3) . . . . ?
C15 C16 C17 C32 16.9(4) . . . . ?
C16 C11 C12 C13 4.7(5) . . . . ?
C16 C17 C18 C19 163.0(2) . . . . ?
C16 C17 C18 C23 -16.6(4) . . . . ?
C16 C17 C32 C31 -143.6(3) . . . . ?
C16 C17 C32 C33 44.2(4) . . . . ?
C17 C18 C19 C20 175.6(3) . . . . ?
C17 C18 C19 C24 -7.9(4) . . . . ?
C17 C18 C23 C10 5.6(4) . . . . ?
C17 C18 C23 C22 -174.1(2) . . . . ?
C17 C32 C33 C34 8.9(4) . . . . ?
C17 C32 C33 C40 -179.2(2) . . . . ?
C18 C17 C32 C31 33.8(3) . . . . ?
C18 C17 C32 C33 -138.3(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C24 C25 -175.4(2) . . . . ?
C18 C19 C24 C31 10.5(4) . . . . ?
C19 C18 C23 C10 -173.9(2) . . . . ?
C19 C18 C23 C22 6.3(4) . . . . ?
C19 C20 C21 C22 2.7(5) . . . . ?
C19 C24 C25 C26 -119.9(3) . . . . ?
C19 C24 C25 C30 58.6(4) . . . . ?
C19 C24 C31 C32 9.7(4) . . . . ?
C19 C24 C31 C52 -178.7(2) . . . . ?
C20 C19 C24 C25 0.9(4) . . . . ?
C20 C19 C24 C31 -173.2(3) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C10 176.8(3) . . . . ?
C21 C22 C23 C18 -3.4(4) . . . . ?
C23 C10 C11 C12 171.2(3) . . . . ?
C23 C10 C11 C16 -7.6(4) . . . . ?
C23 C18 C19 C20 -4.8(4) . . . . ?
C23 C18 C19 C24 171.7(2) . . . . ?
C24 C19 C20 C21 -176.0(3) . . . . ?
C24 C25 C26 C27 178.5(3) . . . . ?
C24 C25 C30 C29 -178.4(3) . . . . ?
C24 C31 C32 C17 -31.9(3) . . . . ?
C24 C31 C32 C33 140.8(3) . . . . ?
C24 C31 C52 C51 47.0(4) . . . . ?
C24 C31 C52 C53 -137.1(3) . . . . ?
C25 C24 C31 C32 -164.2(2) . . . . ?
C25 C24 C31 C52 7.4(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 0.1(5) . . . . ?
C30 C25 C26 C27 0.0(4) . . . . ?
C31 C24 C25 C26 54.1(4) . . . . ?
C31 C24 C25 C30 -127.5(3) . . . . ?
C31 C32 C33 C34 -163.0(2) . . . . ?
C31 C32 C33 C40 8.9(4) . . . . ?
C31 C52 C53 C40 -15.6(4) . . . . ?
C31 C52 C53 C44 163.6(2) . . . . ?
C32 C17 C18 C19 -14.5(4) . . . . ?
C32 C17 C18 C23 165.9(2) . . . . ?
C32 C31 C52 C51 -141.2(3) . . . . ?
C32 C31 C52 C53 34.8(3) . . . . ?
C32 C33 C34 C35 58.3(4) . . . . ?
C32 C33 C34 C39 -121.3(3) . . . . ?
C32 C33 C40 C41 -172.5(3) . . . . ?
C32 C33 C40 C53 11.1(4) . . . . ?
C33 C34 C35 C36 -178.4(3) . . . . ?
C33 C34 C39 C38 177.1(3) . . . . ?
C33 C40 C41 C42 -174.5(3) . . . . ?
C33 C40 C53 C44 173.2(2) . . . . ?
C33 C40 C53 C52 -7.5(4) . . . . ?
C34 C33 C40 C41 -0.5(4) . . . . ?
C34 C33 C40 C53 -176.9(2) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C34 C39 C38 -2.5(5) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C38 C39 C34 2.1(5) . . . . ?
C39 C34 C35 C36 1.2(5) . . . . ?
C40 C33 C34 C35 -113.7(3) . . . . ?
C40 C33 C34 C39 66.7(4) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C41 C40 C53 C44 -3.4(4) . . . . ?
C41 C40 C53 C52 175.9(2) . . . . ?
C41 C42 C43 C44 -2.3(4) . . . . ?
C42 C43 C44 C45 178.1(3) . . . . ?
C42 C43 C44 C53 0.8(4) . . . . ?
C43 C44 C45 C46 -163.5(3) . . . . ?
C43 C44 C45 C62 14.8(4) . . . . ?
C43 C44 C53 C40 2.1(4) . . . . ?
C43 C44 C53 C52 -177.2(2) . . . . ?
C44 C45 C46 C47 161.1(3) . . . . ?
C44 C45 C46 C51 -18.3(4) . . . . ?
C44 C45 C62 C61 -143.0(3) . . . . ?
C44 C45 C62 C63 46.8(4) . . . . ?
C45 C44 C53 C40 -175.4(2) . . . . ?
C45 C44 C53 C52 5.4(4) . . . . ?
C45 C46 C47 C48 177.7(3) . . . . ?
C45 C46 C47 C54 -5.6(4) . . . . ?
C45 C46 C51 C50 -179.4(3) . . . . ?
C45 C46 C51 C52 3.6(4) . . . . ?
C45 C62 C63 C64 1.7(5) . . . . ?
C45 C62 C63 C70 176.6(3) . . . . ?
C46 C45 C62 C61 35.3(4) . . . . ?
C46 C45 C62 C63 -134.8(3) . . . . ?
C46 C47 C48 C49 2.7(5) . . . . ?
C46 C47 C54 C55 -177.1(3) . . . . ?
C46 C47 C54 C61 10.3(4) . . . . ?
C46 C51 C52 C31 -168.4(2) . . . . ?
C46 C51 C52 C53 15.7(4) . . . . ?
C47 C46 C51 C50 1.2(4) . . . . ?
C47 C46 C51 C52 -175.8(3) . . . . ?
C47 C48 C49 C50 -0.8(5) . . . . ?
C47 C54 C55 C56 -112.6(4) . . . . ?
C47 C54 C55 C60 61.5(5) . . . . ?
C47 C54 C55 C56A -117.4(7) . . . . ?
C47 C54 C55 C60A 66.4(7) . . . . ?
C47 C54 C61 C62 8.7(4) . . . . ?
C47 C54 C61 C82 179.1(3) . . . . ?
C48 C47 C54 C55 -0.6(5) . . . . ?
C48 C47 C54 C61 -173.2(3) . . . . ?
C48 C49 C50 C51 -0.9(5) . . . . ?
C49 C50 C51 C46 0.7(4) . . . . ?
C49 C50 C51 C52 177.6(3) . . . . ?
C50 C51 C52 C31 14.7(4) . . . . ?
C50 C51 C52 C53 -161.2(3) . . . . ?
C51 C46 C47 C48 -2.8(4) . . . . ?
C51 C46 C47 C54 173.8(3) . . . . ?
C51 C52 C53 C40 160.5(2) . . . . ?
C51 C52 C53 C44 -20.2(4) . . . . ?
C52 C31 C32 C17 155.8(2) . . . . ?
C52 C31 C32 C33 -31.5(3) . . . . ?
C53 C40 C41 C42 1.9(4) . . . . ?
C53 C44 C45 C46 13.8(4) . . . . ?
C53 C44 C45 C62 -167.9(2) . . . . ?
C54 C47 C48 C49 -173.9(3) . . . . ?
C54 C55 C56 C57 174.4(4) . . . . ?
C54 C55 C60 C59 -173.8(4) . . . . ?
C54 C55 C56A C57A -176.3(7) . . . . ?
C54 C55 C60A C59A 174.8(8) . . . . ?
C54 C61 C62 C45 -31.4(4) . . . . ?
C54 C61 C62 C63 139.4(3) . . . . ?
C54 C61 C82 C81 45.8(5) . . . . ?
C54 C61 C82 C83 -134.7(3) . . . . ?
C55 C54 C61 C62 -163.6(3) . . . . ?
C55 C54 C61 C82 6.8(5) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C55 C56A C57A C58A 1.0(14) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C56A C55 C60A C59A -1.6(13) . . . . ?
C56A C57A C58A C59A -0.2(14) . . . . ?
C57A C58A C59A C60A -1.6(14) . . . . ?
C58A C59A C60A C55 2.4(14) . . . . ?
C60A C55 C56A C57A -0.2(13) . . . . ?
C61 C54 C55 C56 59.8(5) . . . . ?
C61 C54 C55 C60 -126.1(4) . . . . ?
C61 C54 C55 C56A 55.0(8) . . . . ?
C61 C54 C55 C60A -121.2(7) . . . . ?
C61 C62 C63 C64 -168.2(3) . . . . ?
C61 C62 C63 C70 6.7(4) . . . . ?
C61 C82 C83 C70 -15.5(4) . . . . ?
C61 C82 C83 C74 164.7(3) . . . . ?
C62 C45 C46 C47 -17.4(4) . . . . ?
C62 C45 C46 C51 163.2(2) . . . . ?
C62 C61 C82 C81 -143.4(3) . . . . ?
C62 C61 C82 C83 36.1(4) . . . . ?
C62 C63 C64 C65 52.2(4) . . . . ?
C62 C63 C64 C69 -127.1(3) . . . . ?
C62 C63 C70 C71 -168.1(3) . . . . ?
C62 C63 C70 C83 14.5(4) . . . . ?
C63 C64 C65 C66 -177.5(3) . . . . ?
C63 C64 C69 C68 178.0(3) . . . . ?
C63 C70 C71 C72 -176.1(3) . . . . ?
C63 C70 C83 C74 170.1(3) . . . . ?
C63 C70 C83 C82 -9.8(4) . . . . ?
C64 C63 C70 C71 7.0(5) . . . . ?
C64 C63 C70 C83 -170.4(3) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C64 C69 C68 -1.3(4) . . . . ?
C65 C66 C67 C68 -1.3(5) . . . . ?
C66 C67 C68 C69 1.9(5) . . . . ?
C67 C68 C69 C64 -0.5(5) . . . . ?
C69 C64 C65 C66 1.9(4) . . . . ?
C70 C63 C64 C65 -122.8(3) . . . . ?
C70 C63 C64 C69 57.9(4) . . . . ?
C70 C71 C72 C73 3.5(6) . . . . ?
C71 C70 C83 C74 -7.5(4) . . . . ?
C71 C70 C83 C82 172.7(3) . . . . ?
C71 C72 C73 C74 -2.0(6) . . . . ?
C72 C73 C74 C75 177.0(3) . . . . ?
C72 C73 C74 C83 -4.2(5) . . . . ?
C73 C74 C75 C76 -177.6(3) . . . . ?
C73 C74 C75 C84 -1.0(5) . . . . ?
C73 C74 C83 C70 8.9(4) . . . . ?
C73 C74 C83 C82 -171.3(3) . . . . ?
C74 C75 C76 C77 172.1(3) . . . . ?
C74 C75 C76 C81 -6.6(5) . . . . ?
C74 C75 C84 C85 -92.5(6) . . . . ?
C74 C75 C84 C89 101.0(4) . . . . ?
C74 C75 C84 C85A -72.6(7) . . . . ?
C74 C75 C84 C89A 101.0(4) . . . . ?
C75 C74 C83 C70 -172.2(3) . . . . ?
C75 C74 C83 C82 7.6(5) . . . . ?
C75 C76 C77 C78 -176.2(4) . . . . ?
C75 C76 C81 C80 175.0(3) . . . . ?
C75 C76 C81 C82 -1.5(5) . . . . ?
C75 C84 C85 C86 -171.2(6) . . . . ?
C75 C84 C85 C90 6.7(11) . . . . ?
C75 C84 C89 C88 179.5(8) . . . . ?
C75 C84 C89 C92 -18.7(7) . . . . ?
C75 C84 C85A C86A -175.9(8) . . . . ?
C75 C84 C85A C90A 8.7(13) . . . . ?
C75 C84 C89A C88A 168.0(7) . . . . ?
C75 C84 C89A C92A 15.1(8) . . . . ?
C76 C75 C84 C85 84.1(6) . . . . ?
C76 C75 C84 C89 -82.5(4) . . . . ?
C76 C75 C84 C85A 104.0(7) . . . . ?
C76 C75 C84 C89A -82.5(4) . . . . ?
C76 C77 C78 C79 0.3(7) . . . . ?
C76 C81 C82 C61 -167.8(3) . . . . ?
C76 C81 C82 C83 12.7(5) . . . . ?
C77 C76 C81 C80 -3.7(5) . . . . ?
C77 C76 C81 C82 179.7(3) . . . . ?
C77 C78 C79 C80 -2.1(7) . . . . ?
C78 C79 C80 C81 0.9(6) . . . . ?
C79 C80 C81 C76 2.1(6) . . . . ?
C79 C80 C81 C82 178.5(4) . . . . ?
C80 C81 C82 C61 15.7(5) . . . . ?
C80 C81 C82 C83 -163.7(3) . . . . ?
C81 C76 C77 C78 2.6(6) . . . . ?
C81 C82 C83 C70 164.1(3) . . . . ?
C81 C82 C83 C74 -15.8(5) . . . . ?
C82 C61 C62 C45 157.4(3) . . . . ?
C82 C61 C62 C63 -31.8(4) . . . . ?
C83 C70 C71 C72 1.3(5) . . . . ?
C83 C74 C75 C76 3.7(5) . . . . ?
C83 C74 C75 C84 -179.8(3) . . . . ?
C84 C75 C76 C77 -4.5(5) . . . . ?
C84 C75 C76 C81 176.8(3) . . . . ?
C84 C85 C86 C87 -7.2(16) . . . . ?
C84 C85A C86A C87A 7.9(19) . . . . ?
C85 C84 C89 C88 12.6(11) . . . . ?
C85 C84 C89 C92 174.5(7) . . . . ?
C85 C86 C87 C88 11(2) . . . . ?
C85 C86 C87 C91 -174.1(13) . . . . ?
C86 C87 C88 C89 -3(2) . . . . ?
C87 C88 C89 C84 -8.6(17) . . . . ?
C87 C88 C89 C92 -170.4(13) . . . . ?
C89 C84 C85 C86 -4.3(11) . . . . ?
C89 C84 C85 C90 173.6(7) . . . . ?
C90 C85 C86 C87 175.0(13) . . . . ?
C91 C87 C88 C89 -178.4(13) . . . . ?
C85A C84 C89A C88A -18.2(11) . . . . ?
C85A C84 C89A C92A -171.1(8) . . . . ?
C85A C86A C87A C88A -16(3) . . . . ?
C85A C86A C87A C91A 164.8(14) . . . . ?
C86A C87A C88A C89A 7(3) . . . . ?
C87A C88A C89A C84 10.1(18) . . . . ?
C87A C88A C89A C92A 163.2(15) . . . . ?
C89A C84 C85A C86A 10.3(13) . . . . ?
C89A C84 C85A C90A -165.1(8) . . . . ?
C90A C85A C86A C87A -176.7(16) . . . . ?
C91A C87A C88A C89A -173.8(15) . . . . ?
C93 C94 C95 C96 3.6(18) . . . . ?
C94 C93 C98 C97 -1.6(15) . . . . ?
C94 C95 C96 C97 0.9(13) . . . . ?
C95 C96 C97 C98 -5.5(12) . . . . ?
C96 C97 C98 C93 6.0(13) . . . . ?
C98 C93 C94 C95 -3.2(18) . . . . ?
C99 C93 C94 C95 177.0(10) . . . . ?
C99 C93 C98 C97 178.2(8) . . . . ?
C93A C94A C95A C96A 10(3) . . . . ?
C94A C93A C98A C97A -2(2) . . . . ?
C94A C95A C96A C97A -4(2) . . . . ?
C95A C96A C97A C98A -4(2) . . . . ?
C96A C97A C98A C93A 7(2) . . . . ?
C98A C93A C94A C95A -6(3) . . . . ?
C99A C93A C94A C95A 171.0(16) . . . . ?
C99A C93A C98A C97A -179.5(14) . . . . ?
C93B C94B C95B C96B 0.00(3) . . . . ?
C94B C93B C98B C97B 0.01(7) . . . . ?
C94B C95B C96B C97B 0.00(7) . . . . ?
C95B C96B C97B C98B 0.01(9) . . . . ?
C96B C97B C98B C93B -0.01(9) . . . . ?
C98B C93B C94B C95B 0.00(3) . . . . ?
C99B C93B C94B C95B 180.00(3) . . . . ?
C99B C93B C98B C97B -179.99(5) . . . . ?
C100 C101 C102 C103 -11(2) . . . . ?
C101 C100 C105 C104 8(3) . . . . ?
C101 C102 C103 C104 10(2) . . . . ?
C102 C103 C104 C105 0(3) . . . . ?
C103 C104 C105 C100 -9(3) . . . . ?
C105 C100 C101 C102 1(3) . . . . ?
C106 C100 C101 C102 -173.0(15) . . . . ?
C106 C100 C105 C104 -177.8(16) . . . . ?
C00A C01A C02A C03A 9(3) . . . . ?
C01A C00A C05A C04A 2(2) . . . . ?
C01A C02A C03A C04A -7(3) . . . . ?
C02A C03A C04A C05A 4(3) . . . . ?
C03A C04A C05A C00A -2(3) . . . . ?
C05A C00A C01A C02A -6(3) . . . . ?
C06A C00A C01A C02A 174.1(16) . . . . ?
C06A C00A C05A C04A -177.5(16) . . . . ?
C00B C01B C02B C03B 0.00(3) . . . . ?
C01B C00B C05B C04B 0.00(7) . . . . ?
C01B C02B C03B C04B 0.00(7) . . . . ?
C02B C03B C04B C05B 0.00(10) . . . . ?
C03B C04B C05B C00B 0.00(10) . . . . ?
C05B C00B C01B C02B 0.00(3) . . . . ?
C06B C00B C01B C02B 180.00(3) . . . . ?
C06B C00B C05B C04B 180.00(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
