# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_ce_200k
_database_code_depnum_ccdc_archive 'CCDC 1875486'
loop_
_audit_author_name
_audit_author_address
'Mairi F. Haddow'
;Heriot-Watt University
United Kingdom
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 Ce O3'
_chemical_formula_sum            'C45 H69 Ce O3'
_chemical_formula_weight         798.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7009(11)
_cell_length_b                   15.2187(15)
_cell_length_c                   15.7698(14)
_cell_angle_alpha                70.569(4)
_cell_angle_beta                 84.308(6)
_cell_angle_gamma                83.265(5)
_cell_volume                     2175.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0762 before and 0.0494 after correction. The Ratio of minimum to maximum transmission is 0.7791. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37311
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6782
_reflns_number_total             9961
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.015
_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)+(0.0521P)²+0.5855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29B-C27 \\sim C29A-C27 \\sim C28B-C27 \\sim C28A-C27 \\sim C30B-C27 \\sim
C30A-C27
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C29B, C29A, C28B, C28A, C30A, C30B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C29B, C28B, C28A, C30A, C30B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Ce1B(0.5) Ce1A(0.5) C28B(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C29A(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C28A(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C29B(0.5) H29D(0.5)
 H29E(0.5) H29F(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C18(H18), C33(H33), C35(H35)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C40(H40A,
 H40B,H40C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C28B(H28A,H28B,
 H28C), C30A(H30A,H30B,H30C), C29A(H29A,H29B,H29C), C28A(H28D,H28E,H28F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F)
;
_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
O1 O 0.28562(18) 0.26730(13) 0.21853(11) 0.0412(4) Uani 1 1 d . . . . .
O2 O 0.34007(17) 0.26997(12) 0.43978(11) 0.0399(4) Uani 1 1 d . . . . .
O3 O 0.24096(18) 0.49429(12) 0.26449(12) 0.0417(4) Uani 1 1 d . . . . .
C1 C 0.2922(2) 0.23119(16) 0.15039(14) 0.0309(5) Uani 1 1 d . . . . .
C2 C 0.4018(3) 0.24975(16) 0.08279(15) 0.0334(5) Uani 1 1 d . . . . .
C3 C 0.4022(3) 0.20965(18) 0.01498(17) 0.0424(6) Uani 1 1 d . . . . .
H3 H 0.4762 0.2203 -0.0304 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3006(3) 0.15540(19) 0.01041(18) 0.0449(7) Uani 1 1 d . . . . .
C5 C 0.1952(3) 0.13869(17) 0.07768(17) 0.0393(6) Uani 1 1 d . . . . .
H5 H 0.1250 0.1010 0.0756 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1875(3) 0.17461(16) 0.14823(15) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.5248(3) 0.30876(18) 0.07545(18) 0.0415(6) Uani 1 1 d . . . . .
C8 C 0.5212(3) 0.3612(2) 0.1446(2) 0.0541(8) Uani 1 1 d . . . . .
H8A H 0.4370 0.4046 0.1389 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.6034 0.3962 0.1331 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.5210 0.3159 0.2056 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.5296(3) 0.3842(2) -0.01801(19) 0.0529(7) Uani 1 1 d . . . . .
H10A H 0.5470 0.3541 -0.0647 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.6044 0.4238 -0.0225 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.4405 0.4227 -0.0264 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.6605(3) 0.2451(2) 0.0859(2) 0.0621(9) Uani 1 1 d . . . . .
H9A H 0.6586 0.1978 0.1459 0.093 Uiso 1 1 calc GR . . . .
H9B H 0.7391 0.2826 0.0786 0.093 Uiso 1 1 calc GR . . . .
H9C H 0.6708 0.2142 0.0399 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.3043(4) 0.1152(3) -0.0659(2) 0.0785(11) Uani 1 1 d . . . . .
H11A H 0.3027 0.1663 -0.1235 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.2231 0.0800 -0.0583 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.3895 0.0735 -0.0651 0.118 Uiso 1 1 calc GR . . . .
C12 C 0.0699(3) 0.15022(18) 0.22307(17) 0.0400(6) Uani 1 1 d . . . . .
C15 C -0.0164(3) 0.2397(2) 0.2297(2) 0.0540(8) Uani 1 1 d . . . . .
H15A H 0.0430 0.2782 0.2466 0.081 Uiso 1 1 calc GR . . . .
H15B H -0.0934 0.2226 0.2754 0.081 Uiso 1 1 calc GR . . . .
H15C H -0.0536 0.2751 0.1712 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.1323(3) 0.0946(2) 0.31385(19) 0.0622(9) Uani 1 1 d . . . . .
H14A H 0.1796 0.0352 0.3105 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.0578 0.0822 0.3619 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.1993 0.1311 0.3269 0.093 Uiso 1 1 calc GR . . . .
C13 C -0.0330(3) 0.0902(2) 0.2053(2) 0.0594(8) Uani 1 1 d . . . . .
H13A H -0.0720 0.1228 0.1468 0.089 Uiso 1 1 calc GR . . . .
H13B H -0.1083 0.0794 0.2529 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.0154 0.0301 0.2049 0.089 Uiso 1 1 calc GR . . . .
C16 C 0.3677(2) 0.20550(16) 0.52065(15) 0.0320(5) Uani 1 1 d . . . . .
C21 C 0.2632(3) 0.18977(18) 0.59222(16) 0.0358(6) Uani 1 1 d . . . . .
C20 C 0.2965(3) 0.12359(18) 0.67361(17) 0.0418(6) Uani 1 1 d . . . . .
H20 H 0.2272 0.1122 0.7220 0.050 Uiso 1 1 calc R . . . .
C19 C 0.4248(3) 0.07306(17) 0.68854(16) 0.0411(6) Uani 1 1 d . . . . .
C18 C 0.5236(3) 0.09016(17) 0.61676(16) 0.0373(6) Uani 1 1 d . . . . .
H18 H 0.6125 0.0561 0.6255 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4990(2) 0.15484(16) 0.53244(15) 0.0301(5) Uani 1 1 d . . . . .
C27 C 0.1195(3) 0.2454(2) 0.5799(2) 0.0518(7) Uani 1 1 d D . . . .
C26 C 0.4571(4) 0.0009(2) 0.77774(18) 0.0641(9) Uani 1 1 d . . . . .
H26A H 0.5223 0.0243 0.8071 0.096 Uiso 1 1 calc GR . . . .
H26B H 0.4990 -0.0570 0.7681 0.096 Uiso 1 1 calc GR . . . .
H26C H 0.3711 -0.0114 0.8162 0.096 Uiso 1 1 calc GR . . . .
C22 C 0.6119(3) 0.16843(18) 0.45492(16) 0.0378(6) Uani 1 1 d . . . . .
C25 C 0.6507(3) 0.2708(2) 0.4218(2) 0.0525(7) Uani 1 1 d . . . . .
H25A H 0.5666 0.3136 0.4057 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.7166 0.2805 0.3689 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.6937 0.2832 0.4699 0.079 Uiso 1 1 calc GR . . . .
C24 C 0.5633(3) 0.1419(2) 0.37810(17) 0.0473(7) Uani 1 1 d . . . . .
H24A H 0.5517 0.0747 0.3988 0.071 Uiso 1 1 calc GR . . . .
H24B H 0.6328 0.1564 0.3270 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.4743 0.1774 0.3593 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.7459(3) 0.1058(2) 0.4839(2) 0.0581(8) Uani 1 1 d . . . . .
H23A H 0.7817 0.1198 0.5335 0.087 Uiso 1 1 calc GR . . . .
H23B H 0.8154 0.1175 0.4328 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.7263 0.0400 0.5039 0.087 Uiso 1 1 calc GR . . . .
C31 C 0.2171(3) 0.58801(17) 0.22528(16) 0.0347(5) Uani 1 1 d . . . . .
C32 C 0.3033(3) 0.64793(19) 0.24159(17) 0.0392(6) Uani 1 1 d . . . . .
C33 C 0.2806(3) 0.7437(2) 0.1951(2) 0.0477(7) Uani 1 1 d . . . . .
H33 H 0.3393 0.7851 0.2041 0.057 Uiso 1 1 calc R . . . .
C34 C 0.1763(3) 0.78003(19) 0.1368(2) 0.0489(7) Uani 1 1 d . . . . .
C35 C 0.0898(3) 0.71969(18) 0.12514(18) 0.0445(7) Uani 1 1 d . . . . .
H35 H 0.0162 0.7449 0.0861 0.053 Uiso 1 1 calc R . . . .
C36 C 0.1059(3) 0.62387(18) 0.16806(17) 0.0375(6) Uani 1 1 d . . . . .
C37 C 0.4169(3) 0.6100(2) 0.3098(2) 0.0517(7) Uani 1 1 d . . . . .
C40 C 0.5263(3) 0.5433(3) 0.2807(3) 0.0730(10) Uani 1 1 d . . . . .
H40A H 0.4808 0.4931 0.2719 0.109 Uiso 1 1 calc GR . . . .
H40B H 0.5929 0.5163 0.3275 0.109 Uiso 1 1 calc GR . . . .
H40C H 0.5754 0.5777 0.2242 0.109 Uiso 1 1 calc GR . . . .
C39 C 0.3475(4) 0.5612(3) 0.4027(2) 0.0781(11) Uani 1 1 d . . . . .
H39A H 0.2846 0.6070 0.4224 0.117 Uiso 1 1 calc GR . . . .
H39B H 0.4190 0.5337 0.4461 0.117 Uiso 1 1 calc GR . . . .
H39C H 0.2944 0.5118 0.3990 0.117 Uiso 1 1 calc GR . . . .
C38 C 0.4943(4) 0.6875(3) 0.3193(3) 0.0888(13) Uani 1 1 d . . . . .
H38A H 0.5444 0.7183 0.2619 0.133 Uiso 1 1 calc GR . . . .
H38B H 0.5607 0.6605 0.3662 0.133 Uiso 1 1 calc GR . . . .
H38C H 0.4275 0.7334 0.3360 0.133 Uiso 1 1 calc GR . . . .
C41 C 0.1546(4) 0.8851(2) 0.0878(3) 0.0766(11) Uani 1 1 d . . . . .
H41A H 0.2250 0.9167 0.1043 0.115 Uiso 1 1 calc GR . . . .
H41B H 0.0617 0.9090 0.1051 0.115 Uiso 1 1 calc GR . . . .
H41C H 0.1633 0.8970 0.0226 0.115 Uiso 1 1 calc GR . . . .
C42 C 0.0071(3) 0.55944(19) 0.15273(19) 0.0441(6) Uani 1 1 d . . . . .
C44 C 0.0884(3) 0.4961(2) 0.10215(19) 0.0484(7) Uani 1 1 d . . . . .
H44A H 0.1239 0.5350 0.0428 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.0263 0.4532 0.0947 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.1665 0.4600 0.1369 0.073 Uiso 1 1 calc GR . . . .
C45 C -0.0617(3) 0.5005(2) 0.2421(2) 0.0547(8) Uani 1 1 d . . . . .
H45A H 0.0102 0.4661 0.2832 0.082 Uiso 1 1 calc GR . . . .
H45B H -0.1173 0.4561 0.2310 0.082 Uiso 1 1 calc GR . . . .
H45C H -0.1221 0.5417 0.2692 0.082 Uiso 1 1 calc GR . . . .
C43 C -0.1123(3) 0.6141(2) 0.0936(3) 0.0659(9) Uani 1 1 d . . . . .
H43A H -0.1669 0.6558 0.1226 0.099 Uiso 1 1 calc GR . . . .
H43B H -0.1723 0.5701 0.0861 0.099 Uiso 1 1 calc GR . . . .
H43C H -0.0735 0.6512 0.0344 0.099 Uiso 1 1 calc GR . . . .
Ce1B Ce 0.32973(5) 0.34895(5) 0.30291(4) 0.03987(14) Uani 0.5 1 d . . P A 2
Ce1A Ce 0.26312(5) 0.34533(5) 0.30873(4) 0.04228(15) Uani 0.5 1 d . . P A 1
C28B C 0.0314(8) 0.2217(6) 0.6722(5) 0.065(2) Uiso 0.5 1 d D U P B 2
H28A H 0.0785 0.2397 0.7152 0.098 Uiso 0.5 1 calc GR . P B 2
H28B H 0.0213 0.1544 0.6956 0.098 Uiso 0.5 1 calc GR . P B 2
H28C H -0.0608 0.2563 0.6634 0.098 Uiso 0.5 1 calc GR . P B 2
C30A C 0.0526(9) 0.2564(7) 0.4910(5) 0.075(2) Uiso 0.5 1 d D U P B 1
H30A H -0.0485 0.2556 0.5023 0.113 Uiso 0.5 1 calc GR . P B 1
H30B H 0.0898 0.2047 0.4690 0.113 Uiso 0.5 1 calc GR . P B 1
H30C H 0.0744 0.3160 0.4457 0.113 Uiso 0.5 1 calc GR . P B 1
C29A C 0.1311(9) 0.3450(6) 0.5822(6) 0.072(2) Uiso 0.5 1 d D U P B 1
H29A H 0.2020 0.3750 0.5363 0.108 Uiso 0.5 1 calc GR . P B 1
H29B H 0.1576 0.3412 0.6418 0.108 Uiso 0.5 1 calc GR . P B 1
H29C H 0.0412 0.3820 0.5701 0.108 Uiso 0.5 1 calc GR . P B 1
C28A C 0.0078(7) 0.2001(6) 0.6512(5) 0.063(2) Uiso 0.5 1 d D U P B 1
H28D H 0.0300 0.2011 0.7101 0.094 Uiso 0.5 1 calc GR . P B 1
H28E H 0.0046 0.1352 0.6535 0.094 Uiso 0.5 1 calc GR . P B 1
H28F H -0.0828 0.2349 0.6357 0.094 Uiso 0.5 1 calc GR . P B 1
C29B C 0.1305(8) 0.3502(4) 0.5484(5) 0.0520(18) Uiso 0.5 1 d D U P B 2
H29D H 0.1698 0.3671 0.5952 0.078 Uiso 0.5 1 calc GR . P B 2
H29E H 0.0378 0.3832 0.5367 0.078 Uiso 0.5 1 calc GR . P B 2
H29F H 0.1910 0.3681 0.4930 0.078 Uiso 0.5 1 calc GR . P B 2
C30B C 0.0488(8) 0.2137(6) 0.5116(5) 0.067(2) Uiso 0.5 1 d D U P B 2
H30D H -0.0457 0.2447 0.5036 0.101 Uiso 0.5 1 calc GR . P B 2
H30E H 0.0446 0.1457 0.5349 0.101 Uiso 0.5 1 calc GR . P B 2
H30F H 0.1030 0.2307 0.4536 0.101 Uiso 0.5 1 calc GR . 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
O1 C1 1.354(3) . ?
O1 Ce1B 2.1989(18) . ?
O1 Ce1A 2.1172(17) . ?
O2 C16 1.355(3) . ?
O2 Ce1B 2.0980(17) . ?
O2 Ce1A 2.1613(17) . ?
O3 C31 1.354(3) . ?
O3 Ce1B 2.1832(18) . ?
O3 Ce1A 2.1296(18) . ?
C1 C2 1.411(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.549(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.379(4) . ?
C4 C11 1.516(4) . ?
C5 C6 1.386(3) . ?
C6 C12 1.541(3) . ?
C7 C8 1.546(4) . ?
C7 C10 1.538(4) . ?
C7 C9 1.529(4) . ?
C12 C15 1.541(4) . ?
C12 C14 1.542(4) . ?
C12 C13 1.532(4) . ?
C16 C21 1.418(3) . ?
C16 C17 1.404(3) . ?
C21 C20 1.383(4) . ?
C21 C27 1.538(4) . ?
C20 C19 1.381(4) . ?
C19 C18 1.384(4) . ?
C19 C26 1.504(4) . ?
C18 C17 1.390(3) . ?
C17 C22 1.535(3) . ?
C27 C28B 1.567(7) . ?
C27 C30A 1.552(7) . ?
C27 C29A 1.546(8) . ?
C27 C28A 1.527(7) . ?
C27 C29B 1.518(7) . ?
C27 C30B 1.559(7) . ?
C22 C25 1.549(4) . ?
C22 C24 1.529(4) . ?
C22 C23 1.532(4) . ?
C31 C32 1.405(4) . ?
C31 C36 1.415(3) . ?
C32 C33 1.398(4) . ?
C32 C37 1.542(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.380(4) . ?
C34 C41 1.526(4) . ?
C35 C36 1.386(4) . ?
C36 C42 1.537(4) . ?
C37 C40 1.525(5) . ?
C37 C39 1.532(5) . ?
C37 C38 1.525(4) . ?
C42 C44 1.547(4) . ?
C42 C45 1.533(4) . ?
C42 C43 1.541(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Ce1B 161.86(16) . . ?
C1 O1 Ce1A 170.28(15) . . ?
C16 O2 Ce1B 166.65(16) . . ?
C16 O2 Ce1A 164.97(16) . . ?
C31 O3 Ce1B 164.48(17) . . ?
C31 O3 Ce1A 171.01(15) . . ?
O1 C1 C2 120.4(2) . . ?
O1 C1 C6 118.9(2) . . ?
C2 C1 C6 120.7(2) . . ?
C1 C2 C7 127.5(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C7 115.4(2) . . ?
C4 C3 C2 123.4(2) . . ?
C3 C4 C11 121.3(3) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C11 120.9(3) . . ?
C4 C5 C6 122.7(2) . . ?
C1 C6 C12 121.8(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C12 120.0(2) . . ?
C8 C7 C2 116.8(2) . . ?
C10 C7 C2 108.7(2) . . ?
C10 C7 C8 106.1(2) . . ?
C9 C7 C2 109.1(2) . . ?
C9 C7 C8 106.7(2) . . ?
C9 C7 C10 109.2(2) . . ?
C6 C12 C14 109.6(2) . . ?
C15 C12 C6 110.7(2) . . ?
C15 C12 C14 110.3(2) . . ?
C13 C12 C6 112.5(2) . . ?
C13 C12 C15 106.0(2) . . ?
C13 C12 C14 107.6(2) . . ?
O2 C16 C21 119.4(2) . . ?
O2 C16 C17 119.7(2) . . ?
C17 C16 C21 120.9(2) . . ?
C16 C21 C27 121.1(2) . . ?
C20 C21 C16 117.3(2) . . ?
C20 C21 C27 121.6(2) . . ?
C19 C20 C21 123.8(2) . . ?
C20 C19 C18 117.1(2) . . ?
C20 C19 C26 122.4(2) . . ?
C18 C19 C26 120.6(2) . . ?
C19 C18 C17 123.1(2) . . ?
C16 C17 C22 121.7(2) . . ?
C18 C17 C16 117.9(2) . . ?
C18 C17 C22 120.4(2) . . ?
C21 C27 C28B 110.0(4) . . ?
C21 C27 C30A 115.5(4) . . ?
C21 C27 C29A 109.3(4) . . ?
C21 C27 C30B 105.9(4) . . ?
C29A C27 C30A 107.1(5) . . ?
C28A C27 C21 113.6(4) . . ?
C28A C27 C30A 102.0(5) . . ?
C28A C27 C29A 108.8(5) . . ?
C29B C27 C21 111.9(3) . . ?
C29B C27 C28B 106.2(5) . . ?
C29B C27 C30B 112.7(5) . . ?
C30B C27 C28B 110.1(5) . . ?
C17 C22 C25 109.9(2) . . ?
C24 C22 C17 110.6(2) . . ?
C24 C22 C25 111.2(2) . . ?
C24 C22 C23 106.0(2) . . ?
C23 C22 C17 112.2(2) . . ?
C23 C22 C25 106.8(2) . . ?
O3 C31 C32 119.6(2) . . ?
O3 C31 C36 119.3(2) . . ?
C32 C31 C36 121.1(2) . . ?
C31 C32 C37 121.3(2) . . ?
C33 C32 C31 117.6(2) . . ?
C33 C32 C37 121.0(2) . . ?
C34 C33 C32 122.4(3) . . ?
C33 C34 C35 118.5(3) . . ?
C33 C34 C41 120.7(3) . . ?
C35 C34 C41 120.8(3) . . ?
C34 C35 C36 122.7(3) . . ?
C31 C36 C42 121.7(2) . . ?
C35 C36 C31 117.5(2) . . ?
C35 C36 C42 120.8(2) . . ?
C40 C37 C32 111.1(2) . . ?
C40 C37 C39 111.1(3) . . ?
C39 C37 C32 108.6(2) . . ?
C38 C37 C32 112.5(3) . . ?
C38 C37 C40 106.5(3) . . ?
C38 C37 C39 107.0(3) . . ?
C36 C42 C44 109.5(2) . . ?
C36 C42 C43 112.7(2) . . ?
C45 C42 C36 111.2(2) . . ?
C45 C42 C44 110.9(2) . . ?
C45 C42 C43 106.3(2) . . ?
C43 C42 C44 106.2(2) . . ?
O2 Ce1B O1 113.52(7) . . ?
O2 Ce1B O3 119.64(7) . . ?
O3 Ce1B O1 116.58(7) . . ?
O1 Ce1A O2 114.29(7) . . ?
O1 Ce1A O3 122.77(7) . . ?
O3 Ce1A O2 119.21(7) . . ?

_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_x85783_160k_0m
_database_code_depnum_ccdc_archive 'CCDC 1875488'
loop_
_audit_author_name
_audit_author_address
'Mairi F. Haddow'
;Heriot-Watt University
United Kingdom
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 O3 Y'
_chemical_formula_sum            'C45 H69 O3 Y'
_chemical_formula_weight         746.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7113(3)
_cell_length_b                   15.0872(4)
_cell_length_c                   15.6649(5)
_cell_angle_alpha                70.506(2)
_cell_angle_beta                 83.665(2)
_cell_angle_gamma                82.160(2)
_cell_volume                     2138.20(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      29.021
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0558 before and 0.0381 after correction. The Ratio of minimum to maximum transmission is 0.9101. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      160.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9214
_reflns_number_total             12977
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         12977
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.006
_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)+(0.0457P)²+0.4750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30A-C27 \\sim C30B-C27 \\sim C29A-C27 \\sim C29B-C27 \\sim C28A-C27 \\sim
C28B-C27
 with sigma of 0.02
3. Others
 Fixed Sof: Y1A(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29A(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) C30A(0.5) H30A(0.5) H30B(0.5) H30C(0.5) Y1B(0.5)
 C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C29B(0.5) H29D(0.5) H29E(0.5)
 H29F(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C33(H33), C35(H35)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C28A(H28A,H28B,
 H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C), C28B(H28D,H28E,H28F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.28761(11) 0.27017(7) 0.22210(7) 0.0291(2) Uani 1 1 d . . . . .
O2 O 0.34161(11) 0.27919(7) 0.43215(7) 0.0308(2) Uani 1 1 d . . . . .
O3 O 0.24735(12) 0.49072(7) 0.26107(7) 0.0326(2) Uani 1 1 d . . . . .
C1 C 0.29682(15) 0.23243(9) 0.15430(9) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.40748(16) 0.24949(9) 0.08705(9) 0.0256(3) Uani 1 1 d . . . . .
C3 C 0.41123(18) 0.20848(11) 0.01866(10) 0.0326(3) Uani 1 1 d . . . . .
H3 H 0.4862 0.2189 -0.0267 0.039 Uiso 1 1 calc R . . . .
C4 C 0.31146(19) 0.15379(11) 0.01406(11) 0.0371(4) Uani 1 1 d . . . . .
C5 C 0.20400(17) 0.13792(10) 0.08139(10) 0.0306(3) Uani 1 1 d . . . . .
H5 H 0.1345 0.1004 0.0788 0.037 Uiso 1 1 calc R . . . .
C6 C 0.19359(15) 0.17460(9) 0.15258(9) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.52911(17) 0.30918(10) 0.07945(10) 0.0306(3) Uani 1 1 d . . . . .
C8 C 0.52442(19) 0.36195(12) 0.14832(11) 0.0380(4) Uani 1 1 d . . . . .
H8A H 0.4378 0.4045 0.1443 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.6043 0.3989 0.1349 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.5281 0.3162 0.2097 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.66726(18) 0.24468(13) 0.08959(13) 0.0449(4) Uani 1 1 d . . . . .
H9A H 0.6668 0.1976 0.1504 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.7448 0.2828 0.0809 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.6783 0.2125 0.0439 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.5340(2) 0.38460(12) -0.01546(11) 0.0400(4) Uani 1 1 d . . . . .
H10A H 0.5552 0.3534 -0.0618 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.6063 0.4256 -0.0199 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.4434 0.4227 -0.0250 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.3193(3) 0.11274(16) -0.06226(14) 0.0588(6) Uani 1 1 d . . . . .
H11A H 0.3703 0.1525 -0.1157 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.2249 0.1104 -0.0773 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.3680 0.0487 -0.0433 0.088 Uiso 1 1 calc GR . . . .
C12 C 0.07527(16) 0.15115(10) 0.22751(10) 0.0300(3) Uani 1 1 d . . . . .
C13 C -0.02360(19) 0.08788(12) 0.21091(13) 0.0421(4) Uani 1 1 d . . . . .
H13A H -0.0628 0.1193 0.1519 0.063 Uiso 1 1 calc GR . . . .
H13B H -0.0992 0.0768 0.2589 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.0283 0.0273 0.2114 0.063 Uiso 1 1 calc GR . . . .
C14 C 0.13657(19) 0.09616(13) 0.31906(11) 0.0426(4) Uani 1 1 d . . . . .
H14A H 0.1873 0.0364 0.3161 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.0610 0.0831 0.3670 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.2005 0.1339 0.3325 0.064 Uiso 1 1 calc GR . . . .
C15 C -0.01453(17) 0.24169(12) 0.23226(12) 0.0375(4) Uani 1 1 d . . . . .
H15A H 0.0427 0.2819 0.2481 0.056 Uiso 1 1 calc GR . . . .
H15B H -0.0917 0.2250 0.2786 0.056 Uiso 1 1 calc GR . . . .
H15C H -0.0519 0.2760 0.1731 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.36400(15) 0.21308(9) 0.51402(9) 0.0244(3) Uani 1 1 d . . . . .
C17 C 0.49585(15) 0.16050(10) 0.52841(9) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.51612(17) 0.09353(10) 0.61356(10) 0.0284(3) Uani 1 1 d . . . . .
H18 H 0.6047 0.0579 0.6243 0.034 Uiso 1 1 calc R . . . .
C19 C 0.41203(18) 0.07707(10) 0.68308(10) 0.0311(3) Uani 1 1 d . . . . .
C20 C 0.28408(17) 0.12929(11) 0.66655(10) 0.0311(3) Uani 1 1 d . . . . .
H20 H 0.2120 0.1180 0.7139 0.037 Uiso 1 1 calc R . . . .
C21 C 0.25562(16) 0.19814(10) 0.58326(10) 0.0270(3) Uani 1 1 d . . . . .
C22 C 0.61397(17) 0.17401(11) 0.45286(10) 0.0306(3) Uani 1 1 d . . . . .
C23 C 0.74840(19) 0.11067(14) 0.48562(13) 0.0463(4) Uani 1 1 d . . . . .
H23A H 0.7782 0.1246 0.5371 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.8216 0.1229 0.4361 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.7311 0.0441 0.5045 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.57250(19) 0.14488(12) 0.37508(10) 0.0364(4) Uani 1 1 d . . . . .
H24A H 0.5646 0.0768 0.3964 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.6437 0.1598 0.3245 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.4827 0.1794 0.3547 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.6504(2) 0.27697(12) 0.41981(13) 0.0429(4) Uani 1 1 d . . . . .
H25A H 0.5662 0.3202 0.4010 0.064 Uiso 1 1 calc GR . . . .
H25B H 0.7201 0.2859 0.3682 0.064 Uiso 1 1 calc GR . . . .
H25C H 0.6882 0.2903 0.4692 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.4400(2) 0.00250(12) 0.77349(11) 0.0478(5) Uani 1 1 d . . . . .
H26A H 0.5079 0.0226 0.8033 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.4775 -0.0574 0.7638 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.3530 -0.0061 0.8120 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.11210(17) 0.25579(13) 0.56982(12) 0.0381(4) Uani 1 1 d D . . . .
C31 C 0.21880(17) 0.58548(10) 0.22313(10) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.30397(17) 0.64661(11) 0.23944(11) 0.0323(3) Uani 1 1 d . . . . .
C33 C 0.27688(19) 0.74321(11) 0.19376(12) 0.0388(4) Uani 1 1 d . . . . .
H33 H 0.3340 0.7851 0.2029 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1710(2) 0.78062(11) 0.13603(12) 0.0417(4) Uani 1 1 d . . . . .
C35 C 0.08584(19) 0.71937(11) 0.12439(11) 0.0371(4) Uani 1 1 d . . . . .
H35 H 0.0112 0.7448 0.0859 0.044 Uiso 1 1 calc R . . . .
C36 C 0.10574(17) 0.62211(10) 0.16712(10) 0.0302(3) Uani 1 1 d . . . . .
C37 C 0.4185(2) 0.60891(13) 0.30659(12) 0.0419(4) Uani 1 1 d . . . . .
C38 C 0.4918(3) 0.68880(17) 0.31622(18) 0.0708(7) Uani 1 1 d . . . . .
H38A H 0.5386 0.7219 0.2577 0.106 Uiso 1 1 calc GR . . . .
H38B H 0.5609 0.6620 0.3617 0.106 Uiso 1 1 calc GR . . . .
H38C H 0.4228 0.7334 0.3354 0.106 Uiso 1 1 calc GR . . . .
C40 C 0.5325(2) 0.54341(16) 0.27526(16) 0.0570(5) Uani 1 1 d . . . . .
H40A H 0.4907 0.4916 0.2669 0.085 Uiso 1 1 calc GR . . . .
H40B H 0.6011 0.5175 0.3212 0.085 Uiso 1 1 calc GR . . . .
H40C H 0.5787 0.5793 0.2176 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.3538(2) 0.55682(17) 0.40097(13) 0.0600(6) Uani 1 1 d . . . . .
H39A H 0.2873 0.6012 0.4224 0.090 Uiso 1 1 calc GR . . . .
H39B H 0.4274 0.5306 0.4433 0.090 Uiso 1 1 calc GR . . . .
H39C H 0.3052 0.5054 0.3975 0.090 Uiso 1 1 calc GR . . . .
C41 C 0.1452(3) 0.88624(13) 0.08708(16) 0.0621(6) Uani 1 1 d . . . . .
H41A H 0.1388 0.8975 0.0222 0.093 Uiso 1 1 calc GR . . . .
H41B H 0.2223 0.9177 0.0952 0.093 Uiso 1 1 calc GR . . . .
H41C H 0.0578 0.9116 0.1122 0.093 Uiso 1 1 calc GR . . . .
C42 C 0.00834(17) 0.55708(11) 0.15213(11) 0.0331(3) Uani 1 1 d . . . . .
C43 C -0.1137(2) 0.61311(14) 0.09474(14) 0.0488(5) Uani 1 1 d . . . . .
H43A H -0.1671 0.6559 0.1246 0.073 Uiso 1 1 calc GR . . . .
H43B H -0.1745 0.5690 0.0889 0.073 Uiso 1 1 calc GR . . . .
H43C H -0.0770 0.6500 0.0343 0.073 Uiso 1 1 calc GR . . . .
C44 C 0.08936(18) 0.49397(12) 0.10006(11) 0.0359(4) Uani 1 1 d . . . . .
H44A H 0.1245 0.5337 0.0404 0.054 Uiso 1 1 calc GR . . . .
H44B H 0.0274 0.4516 0.0922 0.054 Uiso 1 1 calc GR . . . .
H44C H 0.1679 0.4564 0.1344 0.054 Uiso 1 1 calc GR . . . .
C45 C -0.05847(19) 0.49710(13) 0.24300(12) 0.0420(4) Uani 1 1 d . . . . .
H45A H 0.0148 0.4599 0.2825 0.063 Uiso 1 1 calc GR . . . .
H45B H -0.1169 0.4544 0.2320 0.063 Uiso 1 1 calc GR . . . .
H45C H -0.1160 0.5387 0.2725 0.063 Uiso 1 1 calc GR . . . .
Y1A Y 0.33467(10) 0.35001(11) 0.29702(10) 0.02556(19) Uani 0.5 1 d . . P A 1
C28A C 0.0160(9) 0.2237(10) 0.6588(7) 0.074(3) Uani 0.5 1 d D . P B 1
H28A H 0.0132 0.1551 0.6777 0.110 Uiso 0.5 1 calc GR . P B 1
H28B H -0.0784 0.2556 0.6478 0.110 Uiso 0.5 1 calc GR . P B 1
H28C H 0.0527 0.2401 0.7068 0.110 Uiso 0.5 1 calc GR . P B 1
C29A C 0.1152(10) 0.3604(6) 0.5507(6) 0.0446(17) Uani 0.5 1 d D . P B 1
H29A H 0.1530 0.3707 0.6017 0.067 Uiso 0.5 1 calc GR . P B 1
H29B H 0.0204 0.3924 0.5428 0.067 Uiso 0.5 1 calc GR . P B 1
H29C H 0.1742 0.3859 0.4951 0.067 Uiso 0.5 1 calc GR . P B 1
C30A C 0.0357(9) 0.2363(6) 0.4982(5) 0.068(2) Uani 0.5 1 d D . P B 1
H30A H 0.0907 0.2540 0.4398 0.103 Uiso 0.5 1 calc GR . P B 1
H30B H -0.0557 0.2736 0.4917 0.103 Uiso 0.5 1 calc GR . P B 1
H30C H 0.0235 0.1689 0.5172 0.103 Uiso 0.5 1 calc GR . P B 1
Y1B Y 0.29276(10) 0.34897(11) 0.30424(11) 0.0293(2) Uani 0.5 1 d . . P A 2
C28B C -0.0036(11) 0.2092(11) 0.6373(7) 0.079(4) Uani 0.5 1 d D . P B 2
H28D H -0.0116 0.1472 0.6321 0.119 Uiso 0.5 1 calc GR . P B 2
H28E H -0.0921 0.2493 0.6240 0.119 Uiso 0.5 1 calc GR . P B 2
H28F H 0.0186 0.2013 0.6991 0.119 Uiso 0.5 1 calc GR . P B 2
C29B C 0.1310(13) 0.3520(6) 0.5777(7) 0.073(3) Uani 0.5 1 d D . P B 2
H29D H 0.1519 0.3437 0.6399 0.110 Uiso 0.5 1 calc GR . P B 2
H29E H 0.0451 0.3946 0.5629 0.110 Uiso 0.5 1 calc GR . P B 2
H29F H 0.2081 0.3791 0.5354 0.110 Uiso 0.5 1 calc GR . P B 2
C30B C 0.0629(7) 0.2745(6) 0.4729(4) 0.0581(18) Uani 0.5 1 d D . P B 2
H30D H 0.0942 0.3339 0.4316 0.087 Uiso 0.5 1 calc GR . P B 2
H30E H -0.0391 0.2788 0.4760 0.087 Uiso 0.5 1 calc GR . P B 2
H30F H 0.1026 0.2224 0.4505 0.087 Uiso 0.5 1 calc GR . 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
O1 C1 1.3523(16) . ?
O1 Y1A 2.0613(18) . ?
O1 Y1B 2.0305(18) . ?
O2 C16 1.3548(16) . ?
O2 Y1A 2.0321(19) . ?
O2 Y1B 2.0035(18) . ?
O3 C31 1.3546(17) . ?
O3 Y1A 2.0880(19) . ?
O3 Y1B 2.0172(18) . ?
C1 C2 1.406(2) . ?
C1 C6 1.424(2) . ?
C2 C3 1.400(2) . ?
C2 C7 1.552(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(2) . ?
C4 C5 1.384(2) . ?
C4 C11 1.510(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900(19) . ?
C6 C12 1.536(2) . ?
C7 C8 1.534(2) . ?
C7 C9 1.536(2) . ?
C7 C10 1.542(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.540(2) . ?
C12 C14 1.536(2) . ?
C12 C15 1.536(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.410(2) . ?
C16 C21 1.409(2) . ?
C17 C18 1.3940(19) . ?
C17 C22 1.537(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 C20 1.378(2) . ?
C19 C26 1.511(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C27 1.535(2) . ?
C22 C23 1.537(2) . ?
C22 C24 1.534(2) . ?
C22 C25 1.543(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28A 1.561(9) . ?
C27 C29A 1.509(8) . ?
C27 C30A 1.536(7) . ?
C27 C28B 1.527(10) . ?
C27 C29B 1.534(9) . ?
C27 C30B 1.565(6) . ?
C31 C32 1.418(2) . ?
C31 C36 1.416(2) . ?
C32 C33 1.395(2) . ?
C32 C37 1.534(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 C35 1.388(2) . ?
C34 C41 1.519(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(2) . ?
C36 C42 1.539(2) . ?
C37 C38 1.537(2) . ?
C37 C40 1.532(3) . ?
C37 C39 1.534(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.543(2) . ?
C42 C44 1.537(2) . ?
C42 C45 1.537(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 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
C1 O1 Y1A 159.09(10) . . ?
C1 O1 Y1B 168.15(10) . . ?
C16 O2 Y1A 164.48(10) . . ?
C16 O2 Y1B 165.25(10) . . ?
C31 O3 Y1A 165.82(11) . . ?
C31 O3 Y1B 174.01(11) . . ?
O1 C1 C2 120.36(13) . . ?
O1 C1 C6 119.04(13) . . ?
C2 C1 C6 120.60(12) . . ?
C1 C2 C7 127.30(13) . . ?
C3 C2 C1 117.66(13) . . ?
C3 C2 C7 115.03(13) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.14(15) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 117.91(14) . . ?
C3 C4 C11 120.88(16) . . ?
C5 C4 C11 121.21(15) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.70(14) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C12 121.70(12) . . ?
C5 C6 C1 117.97(13) . . ?
C5 C6 C12 120.33(13) . . ?
C8 C7 C2 117.29(13) . . ?
C8 C7 C9 106.31(14) . . ?
C8 C7 C10 106.58(13) . . ?
C9 C7 C2 109.28(13) . . ?
C9 C7 C10 108.57(14) . . ?
C10 C7 C2 108.52(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 112.29(13) . . ?
C6 C12 C15 110.80(12) . . ?
C14 C12 C6 109.70(12) . . ?
C14 C12 C13 106.59(14) . . ?
C14 C12 C15 110.75(14) . . ?
C15 C12 C13 106.61(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 119.25(12) . . ?
O2 C16 C21 119.61(13) . . ?
C21 C16 C17 121.14(13) . . ?
C16 C17 C22 121.81(12) . . ?
C18 C17 C16 117.95(13) . . ?
C18 C17 C22 120.23(13) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.43(14) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C26 119.86(15) . . ?
C20 C19 C18 118.14(13) . . ?
C20 C19 C26 122.00(15) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 122.95(14) . . ?
C21 C20 H20 118.5 . . ?
C16 C21 C27 122.10(13) . . ?
C20 C21 C16 117.40(14) . . ?
C20 C21 C27 120.49(14) . . ?
C17 C22 C25 110.44(13) . . ?
C23 C22 C17 112.12(13) . . ?
C23 C22 C25 106.69(15) . . ?
C24 C22 C17 109.82(13) . . ?
C24 C22 C23 105.80(14) . . ?
C24 C22 C25 111.87(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28A 109.9(4) . . ?
C21 C27 C30A 111.6(4) . . ?
C21 C27 C30B 112.1(3) . . ?
C29A C27 C21 114.1(4) . . ?
C29A C27 C28A 104.7(6) . . ?
C29A C27 C30A 111.6(5) . . ?
C30A C27 C28A 104.4(6) . . ?
C28B C27 C21 114.0(6) . . ?
C28B C27 C29B 111.2(8) . . ?
C28B C27 C30B 106.4(5) . . ?
C29B C27 C21 105.7(4) . . ?
C29B C27 C30B 107.3(5) . . ?
O3 C31 C32 119.31(13) . . ?
O3 C31 C36 119.74(12) . . ?
C36 C31 C32 120.94(13) . . ?
C31 C32 C37 121.68(14) . . ?
C33 C32 C31 117.26(14) . . ?
C33 C32 C37 121.04(14) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.04(15) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 C35 118.32(15) . . ?
C33 C34 C41 121.52(17) . . ?
C35 C34 C41 120.15(18) . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.37(16) . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C42 121.61(13) . . ?
C35 C36 C31 117.95(14) . . ?
C35 C36 C42 120.43(14) . . ?
C32 C37 C38 112.14(16) . . ?
C40 C37 C32 111.35(14) . . ?
C40 C37 C38 106.23(17) . . ?
C40 C37 C39 110.50(17) . . ?
C39 C37 C32 109.45(15) . . ?
C39 C37 C38 107.05(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 C43 112.40(13) . . ?
C44 C42 C36 109.90(14) . . ?
C44 C42 C43 106.54(13) . . ?
C45 C42 C36 110.90(13) . . ?
C45 C42 C43 105.97(15) . . ?
C45 C42 C44 111.00(14) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 Y1A O3 117.22(8) . . ?
O2 Y1A O1 114.25(8) . . ?
O2 Y1A O3 116.24(8) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O2 Y1B O1 116.91(9) . . ?
O2 Y1B O3 120.96(9) . . ?
O3 Y1B O1 122.11(9) . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

_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_100k_orig
_database_code_depnum_ccdc_archive 'CCDC 1875491'
loop_
_audit_author_name
_audit_author_address
'Mairi F. Haddow'
;Heriot-Watt University
United Kingdom
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2018-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 O3 Y'
_chemical_formula_sum            'C45 H69 O3 Y'
_chemical_formula_weight         746.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6910(6)
_cell_length_b                   25.0295(17)
_cell_length_c                   45.485(3)
_cell_angle_alpha                76.182(4)
_cell_angle_beta                 86.604(3)
_cell_angle_gamma                80.933(3)
_cell_volume                     10577.0(12)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    9062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0686 before and 0.0589 after correction. The Ratio of minimum to maximum transmission is 0.8617. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            279802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.671
_diffrn_reflns_theta_min         0.847
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                37286
_reflns_number_total             64948
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.905
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2311
_refine_ls_number_reflns         64948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.1334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C18A(H18A), C20A(H20A), C33A(H33A), C35A(H35A), C3B(H3B),
 C5B(H5B), C18B(H18B), C20B(H20B), C33B(H33B), C35B(H35B), C3C(H3C), C5C(H5C),
 C18C(H18C), C20C(H20C), C33C(H33C), C35C(H35C), C3D(H3D), C5D(H5D), C18D(H18D),
  C20D(H20D), C33D(H33D), C35D(H35D), C3E(H3E), C5E(H5E), C18E(H18E),
 C20E(H20E), C33E(H33E), C35E(H35E)
2.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,
 H11B,H11C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C),
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C26A(H26A,
 H26B,H26C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,
 H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C26B(H26D,
 H26E,H26F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C38B(H38D,H38E,H38F), C39B(H39D,H39E,H39F), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C45B(H45D,H45E,H45F),
 C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C11C(H11G,H11H,
 H11I), C13C(H13G,H13H,H13I), C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I),
 C23C(H23G,H23H,H23I), C24C(H24G,H24H,H24I), C25C(H25G,H25H,H25I), C26C(H26G,
 H26H,H26I), C28C(H28G,H28H,H28I), C29C(H29G,H29H,H29I), C30C(H30G,H30H,H30I),
 C38C(H38G,H38H,H38I), C39C(H39G,H39H,H39I), C40C(H40G,H40H,H40I), C41C(H41G,
 H41H,H41I), C43C(H43G,H43H,H43I), C44C(H44G,H44H,H44I), C45C(H45G,H45H,H45I),
 C8D(H8DA,H8DB,H8DC), C9D(H9DA,H9DB,H9DC), C10D(H10J,H10K,H10L), C11D(H11J,H11K,
 H11L), C13D(H13J,H13K,H13L), C14D(H14J,H14K,H14L), C15D(H15J,H15K,H15L),
 C23D(H23J,H23K,H23L), C24D(H24J,H24K,H24L), C25D(H25J,H25K,H25L), C26D(H26J,
 H26K,H26L), C28D(H28J,H28K,H28L), C29D(H29J,H29K,H29L), C30D(H30J,H30K,H30L),
 C38D(H38J,H38K,H38L), C39D(H39J,H39K,H39L), C40D(H40J,H40K,H40L), C41D(H41J,
 H41K,H41L), C43D(H43J,H43K,H43L), C44D(H44J,H44K,H44L), C45D(H45J,H45K,H45L),
 C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,H9EC), C10E(H10M,H10N,H10O), C11E(H11M,H11N,
 H11O), C13E(H13M,H13N,H13O), C14E(H14M,H14N,H14O), C15E(H15M,H15N,H15O),
 C23E(H23M,H23N,H23O), C24E(H24M,H24N,H24O), C25E(H25M,H25N,H25O), C26E(H26M,
 H26N,H26O), C28E(H28M,H28N,H28O), C29E(H29M,H29N,H29O), C30E(H30M,H30N,H30O),
 C38E(H38M,H38N,H38O), C39E(H39M,H39N,H39O), C40E(H40M,H40N,H40O), C41E(H41M,
 H41N,H41O), C43E(H43M,H43N,H43O), C44E(H44M,H44N,H44O), C45E(H45M,H45N,H45O)
;
_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
Y1A Y 0.63928(3) 0.48936(2) 0.88791(2) 0.01372(6) Uani 1 1 d . . . . .
O1A O 0.68386(18) 0.56637(7) 0.88795(4) 0.0144(4) Uani 1 1 d . . . . .
O2A O 0.66655(18) 0.43464(7) 0.92906(4) 0.0146(4) Uani 1 1 d . . . . .
O3A O 0.71480(18) 0.45970(7) 0.85094(4) 0.0144(4) Uani 1 1 d . . . . .
C1A C 0.6794(3) 0.62210(11) 0.88289(6) 0.0128(5) Uani 1 1 d . . . . .
C2A C 0.5691(3) 0.65840(11) 0.86672(6) 0.0146(6) Uani 1 1 d . . . . .
C3A C 0.5716(3) 0.71574(12) 0.86185(7) 0.0188(6) Uani 1 1 d . . . . .
H3A H 0.4992 0.7402 0.8512 0.023 Uiso 1 1 calc R . . . .
C4A C 0.6769(3) 0.73758(12) 0.87211(7) 0.0200(6) Uani 1 1 d . . . . .
C5A C 0.7839(3) 0.70077(11) 0.88833(7) 0.0168(6) Uani 1 1 d . . . . .
H5A H 0.8555 0.7150 0.8952 0.020 Uiso 1 1 calc R . . . .
C6A C 0.7874(3) 0.64347(11) 0.89460(6) 0.0132(6) Uani 1 1 d . . . . .
C7A C 0.4409(3) 0.64293(11) 0.85355(6) 0.0151(6) Uani 1 1 d . . . . .
C8A C 0.4383(3) 0.58068(11) 0.85591(7) 0.0173(6) Uani 1 1 d . . . . .
H8AA H 0.5206 0.5655 0.8461 0.026 Uiso 1 1 calc GR . . . .
H8AB H 0.3568 0.5764 0.8462 0.026 Uiso 1 1 calc GR . . . .
H8AC H 0.4359 0.5614 0.8768 0.026 Uiso 1 1 calc GR . . . .
C9A C 0.4322(3) 0.67112(12) 0.81950(7) 0.0219(7) Uani 1 1 d . . . . .
H9AA H 0.4190 0.7108 0.8169 0.033 Uiso 1 1 calc GR . . . .
H9AB H 0.3549 0.6606 0.8111 0.033 Uiso 1 1 calc GR . . . .
H9AC H 0.5173 0.6595 0.8093 0.033 Uiso 1 1 calc GR . . . .
C10A C 0.3075(3) 0.66370(13) 0.86995(7) 0.0236(7) Uani 1 1 d . . . . .
H10A H 0.3100 0.6445 0.8909 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.2274 0.6566 0.8609 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.3018 0.7029 0.8683 0.035 Uiso 1 1 calc GR . . . .
C11A C 0.6749(4) 0.79954(12) 0.86570(8) 0.0308(8) Uani 1 1 d . . . . .
H11A H 0.6214 0.8172 0.8480 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.7688 0.8078 0.8624 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.6332 0.8132 0.8827 0.046 Uiso 1 1 calc GR . . . .
C12A C 0.9049(3) 0.60461(11) 0.91397(6) 0.0148(6) Uani 1 1 d . . . . .
C13A C 1.0056(3) 0.63743(12) 0.92480(7) 0.0222(7) Uani 1 1 d . . . . .
H13A H 1.0467 0.6603 0.9076 0.033 Uiso 1 1 calc GR . . . .
H13B H 1.0779 0.6119 0.9365 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.9550 0.6605 0.9371 0.033 Uiso 1 1 calc GR . . . .
C14A C 0.8426(3) 0.56961(13) 0.94262(7) 0.0223(7) Uani 1 1 d . . . . .
H14A H 0.7908 0.5938 0.9542 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.9167 0.5459 0.9546 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.7815 0.5473 0.9370 0.034 Uiso 1 1 calc GR . . . .
C15A C 0.9929(3) 0.56719(12) 0.89536(7) 0.0205(6) Uani 1 1 d . . . . .
H15A H 0.9333 0.5468 0.8876 0.031 Uiso 1 1 calc GR . . . .
H15B H 1.0618 0.5416 0.9080 0.031 Uiso 1 1 calc GR . . . .
H15C H 1.0387 0.5898 0.8788 0.031 Uiso 1 1 calc GR . . . .
C16A C 0.6418(3) 0.40941(10) 0.95850(6) 0.0109(5) Uani 1 1 d . . . . .
C17A C 0.5092(3) 0.42148(10) 0.97172(6) 0.0112(5) Uani 1 1 d . . . . .
C18A C 0.4862(3) 0.39534(11) 1.00193(6) 0.0154(6) Uani 1 1 d . . . . .
H18A H 0.3987 0.4030 1.0109 0.018 Uiso 1 1 calc R . . . .
C19A C 0.5891(3) 0.35836(11) 1.01904(7) 0.0185(6) Uani 1 1 d . . . . .
C20A C 0.7182(3) 0.34723(11) 1.00553(6) 0.0170(6) Uani 1 1 d . . . . .
H20A H 0.7876 0.3225 1.0170 0.020 Uiso 1 1 calc R . . . .
C21A C 0.7497(3) 0.37150(11) 0.97523(6) 0.0135(6) Uani 1 1 d . . . . .
C22A C 0.3913(3) 0.46293(11) 0.95387(6) 0.0141(6) Uani 1 1 d . . . . .
C23A C 0.2547(3) 0.46784(13) 0.97260(7) 0.0228(7) Uani 1 1 d . . . . .
H23A H 0.2241 0.4321 0.9788 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.1843 0.4937 0.9605 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.2702 0.4808 0.9902 0.034 Uiso 1 1 calc GR . . . .
C24A C 0.4323(3) 0.52148(11) 0.94569(7) 0.0189(6) Uani 1 1 d . . . . .
H24A H 0.4376 0.5342 0.9638 0.028 Uiso 1 1 calc GR . . . .
H24B H 0.3634 0.5464 0.9327 0.028 Uiso 1 1 calc GR . . . .
H24C H 0.5217 0.5205 0.9354 0.028 Uiso 1 1 calc GR . . . .
C25A C 0.3564(3) 0.44354(13) 0.92571(7) 0.0222(7) Uani 1 1 d . . . . .
H25A H 0.4412 0.4343 0.9148 0.033 Uiso 1 1 calc GR . . . .
H25B H 0.2964 0.4729 0.9128 0.033 Uiso 1 1 calc GR . . . .
H25C H 0.3098 0.4114 0.9320 0.033 Uiso 1 1 calc GR . . . .
C26A C 0.5585(4) 0.33179(13) 1.05173(7) 0.0309(8) Uani 1 1 d . . . . .
H26A H 0.5132 0.3598 1.0617 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.6444 0.3143 1.0616 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.4984 0.3044 1.0527 0.046 Uiso 1 1 calc GR . . . .
C27A C 0.8929(3) 0.35704(12) 0.96100(7) 0.0209(7) Uani 1 1 d . . . . .
C28A C 0.9932(3) 0.31661(16) 0.98391(8) 0.0406(10) Uani 1 1 d . . . . .
H28A H 1.0005 0.3322 1.0010 0.061 Uiso 1 1 calc GR . . . .
H28B H 1.0838 0.3106 0.9745 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.9580 0.2818 0.9905 0.061 Uiso 1 1 calc GR . . . .
C29A C 0.8805(3) 0.32898(13) 0.93492(7) 0.0287(8) Uani 1 1 d . . . . .
H29A H 0.8401 0.2955 0.9425 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.9716 0.3200 0.9263 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.8220 0.3539 0.9196 0.043 Uiso 1 1 calc GR . . . .
C30A C 0.9625(3) 0.40939(14) 0.94935(9) 0.0375(9) Uani 1 1 d . . . . .
H30A H 0.9092 0.4341 0.9331 0.056 Uiso 1 1 calc GR . . . .
H30B H 1.0557 0.3991 0.9421 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.9660 0.4277 0.9655 0.056 Uiso 1 1 calc GR . . . .
C31A C 0.7433(3) 0.44368(11) 0.82451(6) 0.0138(6) Uani 1 1 d . . . . .
C32A C 0.6574(3) 0.40931(11) 0.81597(7) 0.0162(6) Uani 1 1 d . . . . .
C33A C 0.6827(3) 0.39727(11) 0.78749(7) 0.0208(7) Uani 1 1 d . . . . .
H33A H 0.6264 0.3752 0.7814 0.025 Uiso 1 1 calc R . . . .
C34A C 0.7883(3) 0.41692(12) 0.76796(7) 0.0230(7) Uani 1 1 d . . . . .
C35A C 0.8747(3) 0.44804(11) 0.77776(7) 0.0199(6) Uani 1 1 d . . . . .
H35A H 0.9479 0.4602 0.7651 0.024 Uiso 1 1 calc R . . . .
C36A C 0.8567(3) 0.46188(11) 0.80579(7) 0.0156(6) Uani 1 1 d . . . . .
C37A C 0.5419(3) 0.38514(12) 0.83717(7) 0.0241(7) Uani 1 1 d . . . . .
C38A C 0.4693(4) 0.34585(15) 0.82413(9) 0.0403(9) Uani 1 1 d . . . . .
H38A H 0.4239 0.3662 0.8057 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.4011 0.3306 0.8386 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.5375 0.3162 0.8199 0.060 Uiso 1 1 calc GR . . . .
C39A C 0.6057(3) 0.35036(13) 0.86723(8) 0.0312(8) Uani 1 1 d . . . . .
H39A H 0.6685 0.3188 0.8635 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.5324 0.3377 0.8810 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.6559 0.3728 0.8759 0.047 Uiso 1 1 calc GR . . . .
C40A C 0.4261(3) 0.43140(13) 0.84284(8) 0.0275(7) Uani 1 1 d . . . . .
H40A H 0.4668 0.4584 0.8499 0.041 Uiso 1 1 calc GR . . . .
H40B H 0.3606 0.4156 0.8578 0.041 Uiso 1 1 calc GR . . . .
H40C H 0.3786 0.4491 0.8243 0.041 Uiso 1 1 calc GR . . . .
C41A C 0.8116(4) 0.40419(14) 0.73704(8) 0.0363(9) Uani 1 1 d . . . . .
H41A H 0.7498 0.3791 0.7348 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.9067 0.3874 0.7350 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.7932 0.4381 0.7217 0.054 Uiso 1 1 calc GR . . . .
C42A C 0.9568(3) 0.49557(12) 0.81580(7) 0.0179(6) Uani 1 1 d . . . . .
C43A C 1.0785(3) 0.50688(14) 0.79279(8) 0.0289(8) Uani 1 1 d . . . . .
H43A H 1.1292 0.4722 0.7901 0.043 Uiso 1 1 calc GR . . . .
H43B H 1.1401 0.5269 0.8003 0.043 Uiso 1 1 calc GR . . . .
H43C H 1.0420 0.5286 0.7738 0.043 Uiso 1 1 calc GR . . . .
C44A C 0.8787(3) 0.55274(11) 0.81848(7) 0.0197(6) Uani 1 1 d . . . . .
H44A H 0.8388 0.5722 0.7994 0.030 Uiso 1 1 calc GR . . . .
H44B H 0.9430 0.5739 0.8241 0.030 Uiso 1 1 calc GR . . . .
H44C H 0.8057 0.5478 0.8336 0.030 Uiso 1 1 calc GR . . . .
C45A C 1.0241(3) 0.46311(12) 0.84597(7) 0.0215(7) Uani 1 1 d . . . . .
H45A H 0.9523 0.4557 0.8612 0.032 Uiso 1 1 calc GR . . . .
H45B H 1.0856 0.4848 0.8521 0.032 Uiso 1 1 calc GR . . . .
H45C H 1.0764 0.4286 0.8434 0.032 Uiso 1 1 calc GR . . . .
Y1B Y 0.73665(3) 0.26764(2) 0.29364(2) 0.01479(6) Uani 1 1 d . . . . .
O1B O 0.74472(18) 0.34861(7) 0.29373(4) 0.0138(4) Uani 1 1 d . . . . .
O2B O 0.66242(18) 0.21906(7) 0.33196(4) 0.0135(4) Uani 1 1 d . . . . .
O3B O 0.79412(19) 0.23383(7) 0.25704(4) 0.0152(4) Uani 1 1 d . . . . .
C1B C 0.7298(3) 0.40502(10) 0.28646(6) 0.0119(5) Uani 1 1 d . . . . .
C2B C 0.6172(3) 0.43622(11) 0.26894(6) 0.0136(6) Uani 1 1 d . . . . .
C3B C 0.6052(3) 0.49445(11) 0.26306(6) 0.0175(6) Uani 1 1 d . . . . .
H3B H 0.5301 0.5157 0.2519 0.021 Uiso 1 1 calc R . . . .
C4B C 0.7001(3) 0.52162(12) 0.27312(7) 0.0215(7) Uani 1 1 d . . . . .
C5B C 0.8114(3) 0.48928(11) 0.29008(7) 0.0172(6) Uani 1 1 d . . . . .
H5B H 0.8763 0.5070 0.2969 0.021 Uiso 1 1 calc R . . . .
C6B C 0.8288(3) 0.43170(11) 0.29714(6) 0.0127(5) Uani 1 1 d . . . . .
C7B C 0.5024(3) 0.41384(11) 0.25506(6) 0.0149(6) Uani 1 1 d . . . . .
C8B C 0.5160(3) 0.35041(11) 0.25913(6) 0.0159(6) Uani 1 1 d . . . . .
H8BA H 0.6052 0.3368 0.2512 0.024 Uiso 1 1 calc GR . . . .
H8BB H 0.4430 0.3418 0.2485 0.024 Uiso 1 1 calc GR . . . .
H8BC H 0.5084 0.3330 0.2803 0.024 Uiso 1 1 calc GR . . . .
C9B C 0.3581(3) 0.43251(12) 0.26852(7) 0.0202(6) Uani 1 1 d . . . . .
H9BA H 0.3561 0.4167 0.2899 0.030 Uiso 1 1 calc GR . . . .
H9BB H 0.2869 0.4201 0.2591 0.030 Uiso 1 1 calc GR . . . .
H9BC H 0.3416 0.4724 0.2649 0.030 Uiso 1 1 calc GR . . . .
C10B C 0.5021(3) 0.43923(12) 0.22062(6) 0.0191(6) Uani 1 1 d . . . . .
H10D H 0.4775 0.4789 0.2170 0.029 Uiso 1 1 calc GR . . . .
H10E H 0.4351 0.4243 0.2114 0.029 Uiso 1 1 calc GR . . . .
H10F H 0.5934 0.4303 0.2121 0.029 Uiso 1 1 calc GR . . . .
C11B C 0.6839(4) 0.58435(12) 0.26625(8) 0.0340(9) Uani 1 1 d . . . . .
H11D H 0.6590 0.5967 0.2845 0.051 Uiso 1 1 calc GR . . . .
H11E H 0.6117 0.5998 0.2517 0.051 Uiso 1 1 calc GR . . . .
H11F H 0.7705 0.5964 0.2581 0.051 Uiso 1 1 calc GR . . . .
C12B C 0.9513(3) 0.39791(11) 0.31694(6) 0.0137(6) Uani 1 1 d . . . . .
C13B C 1.0487(3) 0.43529(12) 0.32459(7) 0.0211(7) Uani 1 1 d . . . . .
H13D H 1.0845 0.4569 0.3062 0.032 Uiso 1 1 calc GR . . . .
H13E H 1.1250 0.4126 0.3363 0.032 Uiso 1 1 calc GR . . . .
H13F H 0.9975 0.4598 0.3361 0.032 Uiso 1 1 calc GR . . . .
C14B C 0.8928(3) 0.36657(12) 0.34703(6) 0.0192(6) Uani 1 1 d . . . . .
H14D H 0.8471 0.3928 0.3581 0.029 Uiso 1 1 calc GR . . . .
H14E H 0.9678 0.3429 0.3587 0.029 Uiso 1 1 calc GR . . . .
H14F H 0.8267 0.3444 0.3431 0.029 Uiso 1 1 calc GR . . . .
C15B C 1.0418(3) 0.35769(12) 0.30037(7) 0.0185(6) Uani 1 1 d . . . . .
H15D H 0.9884 0.3301 0.2976 0.028 Uiso 1 1 calc GR . . . .
H15E H 1.1224 0.3398 0.3121 0.028 Uiso 1 1 calc GR . . . .
H15F H 1.0713 0.3780 0.2810 0.028 Uiso 1 1 calc GR . . . .
C16B C 0.6423(3) 0.19934(10) 0.36208(6) 0.0110(5) Uani 1 1 d . . . . .
C17B C 0.5108(3) 0.21178(10) 0.37581(6) 0.0113(5) Uani 1 1 d . . . . .
C18B C 0.4937(3) 0.18985(11) 0.40665(6) 0.0137(6) Uani 1 1 d . . . . .
H18B H 0.4069 0.1977 0.4158 0.016 Uiso 1 1 calc R . . . .
C19B C 0.6008(3) 0.15674(11) 0.42424(7) 0.0158(6) Uani 1 1 d . . . . .
C20B C 0.7305(3) 0.14593(11) 0.41040(6) 0.0139(6) Uani 1 1 d . . . . .
H20B H 0.8036 0.1242 0.4221 0.017 Uiso 1 1 calc R . . . .
C21B C 0.7550(3) 0.16657(10) 0.37942(6) 0.0125(5) Uani 1 1 d . . . . .
C22B C 0.3898(3) 0.25015(11) 0.35738(6) 0.0138(6) Uani 1 1 d . . . . .
C23B C 0.2557(3) 0.25570(12) 0.37657(7) 0.0212(6) Uani 1 1 d . . . . .
H23D H 0.2286 0.2196 0.3844 0.032 Uiso 1 1 calc GR . . . .
H23E H 0.1827 0.2794 0.3643 0.032 Uiso 1 1 calc GR . . . .
H23F H 0.2718 0.2716 0.3931 0.032 Uiso 1 1 calc GR . . . .
C24B C 0.4292(3) 0.30882(11) 0.34668(7) 0.0173(6) Uani 1 1 d . . . . .
H24D H 0.4370 0.3240 0.3639 0.026 Uiso 1 1 calc GR . . . .
H24E H 0.3582 0.3322 0.3337 0.026 Uiso 1 1 calc GR . . . .
H24F H 0.5171 0.3070 0.3358 0.026 Uiso 1 1 calc GR . . . .
C25B C 0.3546(3) 0.22685(12) 0.33074(6) 0.0181(6) Uani 1 1 d . . . . .
H25D H 0.4368 0.2217 0.3183 0.027 Uiso 1 1 calc GR . . . .
H25E H 0.2831 0.2525 0.3189 0.027 Uiso 1 1 calc GR . . . .
H25F H 0.3218 0.1918 0.3384 0.027 Uiso 1 1 calc GR . . . .
C26B C 0.5765(3) 0.13521(12) 0.45768(6) 0.0214(6) Uani 1 1 d . . . . .
H26D H 0.5105 0.1094 0.4608 0.032 Uiso 1 1 calc GR . . . .
H26E H 0.5403 0.1657 0.4667 0.032 Uiso 1 1 calc GR . . . .
H26F H 0.6632 0.1167 0.4669 0.032 Uiso 1 1 calc GR . . . .
C27B C 0.8991(3) 0.15082(11) 0.36491(7) 0.0158(6) Uani 1 1 d . . . . .
C28B C 1.0133(3) 0.13098(14) 0.38876(7) 0.0311(8) Uani 1 1 d . . . . .
H28D H 1.0149 0.1591 0.3998 0.047 Uiso 1 1 calc GR . . . .
H28E H 1.1024 0.1242 0.3789 0.047 Uiso 1 1 calc GR . . . .
H28F H 0.9938 0.0973 0.4025 0.047 Uiso 1 1 calc GR . . . .
C29B C 0.8904(3) 0.10326(14) 0.34960(8) 0.0335(8) Uani 1 1 d . . . . .
H29D H 0.8705 0.0711 0.3646 0.050 Uiso 1 1 calc GR . . . .
H29E H 0.9780 0.0944 0.3395 0.050 Uiso 1 1 calc GR . . . .
H29F H 0.8174 0.1145 0.3351 0.050 Uiso 1 1 calc GR . . . .
C30B C 0.9501(3) 0.20004(13) 0.34113(7) 0.0272(7) Uani 1 1 d . . . . .
H30D H 0.9291 0.1976 0.3212 0.041 Uiso 1 1 calc GR . . . .
H30E H 1.0492 0.1982 0.3427 0.041 Uiso 1 1 calc GR . . . .
H30F H 0.9035 0.2346 0.3449 0.041 Uiso 1 1 calc GR . . . .
C31B C 0.8216(3) 0.21957(11) 0.23013(6) 0.0136(5) Uani 1 1 d . . . . .
C32B C 0.7373(3) 0.18537(11) 0.22102(7) 0.0160(6) Uani 1 1 d . . . . .
C33B C 0.7636(3) 0.17497(11) 0.19223(7) 0.0188(6) Uani 1 1 d . . . . .
H33B H 0.7081 0.1531 0.1858 0.023 Uiso 1 1 calc R . . . .
C34B C 0.8681(3) 0.19569(12) 0.17289(7) 0.0198(6) Uani 1 1 d . . . . .
C35B C 0.9528(3) 0.22746(11) 0.18304(7) 0.0178(6) Uani 1 1 d . . . . .
H35B H 1.0249 0.2409 0.1704 0.021 Uiso 1 1 calc R . . . .
C36B C 0.9331(3) 0.23990(11) 0.21145(7) 0.0149(6) Uani 1 1 d . . . . .
C37B C 0.6230(3) 0.15936(12) 0.24211(7) 0.0206(6) Uani 1 1 d . . . . .
C38B C 0.5503(3) 0.12187(14) 0.22779(8) 0.0336(8) Uani 1 1 d . . . . .
H38D H 0.5063 0.1435 0.2095 0.050 Uiso 1 1 calc GR . . . .
H38E H 0.4808 0.1062 0.2417 0.050 Uiso 1 1 calc GR . . . .
H38F H 0.6181 0.0925 0.2232 0.050 Uiso 1 1 calc GR . . . .
C39B C 0.6896(3) 0.12266(12) 0.27142(7) 0.0279(7) Uani 1 1 d . . . . .
H39D H 0.7567 0.0932 0.2666 0.042 Uiso 1 1 calc GR . . . .
H39E H 0.6182 0.1070 0.2848 0.042 Uiso 1 1 calc GR . . . .
H39F H 0.7355 0.1448 0.2812 0.042 Uiso 1 1 calc GR . . . .
C40B C 0.5077(3) 0.20410(13) 0.24940(8) 0.0269(7) Uani 1 1 d . . . . .
H40D H 0.5479 0.2284 0.2588 0.040 Uiso 1 1 calc GR . . . .
H40E H 0.4395 0.1867 0.2630 0.040 Uiso 1 1 calc GR . . . .
H40F H 0.4636 0.2253 0.2310 0.040 Uiso 1 1 calc GR . . . .
C41B C 0.8930(3) 0.18306(14) 0.14178(7) 0.0294(8) Uani 1 1 d . . . . .
H41D H 0.9781 0.1576 0.1417 0.044 Uiso 1 1 calc GR . . . .
H41E H 0.9003 0.2169 0.1269 0.044 Uiso 1 1 calc GR . . . .
H41F H 0.8163 0.1667 0.1371 0.044 Uiso 1 1 calc GR . . . .
C42B C 1.0287(3) 0.27589(11) 0.22126(7) 0.0158(6) Uani 1 1 d . . . . .
C43B C 1.1484(3) 0.28947(13) 0.19808(7) 0.0242(7) Uani 1 1 d . . . . .
H43D H 1.2043 0.2555 0.1956 0.036 Uiso 1 1 calc GR . . . .
H43E H 1.2055 0.3116 0.2052 0.036 Uiso 1 1 calc GR . . . .
H43F H 1.1097 0.3098 0.1790 0.036 Uiso 1 1 calc GR . . . .
C44B C 0.9430(3) 0.33224(11) 0.22355(7) 0.0199(6) Uani 1 1 d . . . . .
H44D H 0.9095 0.3521 0.2039 0.030 Uiso 1 1 calc GR . . . .
H44E H 1.0011 0.3538 0.2309 0.030 Uiso 1 1 calc GR . . . .
H44F H 0.8650 0.3259 0.2373 0.030 Uiso 1 1 calc GR . . . .
C45B C 1.0986(3) 0.24598(12) 0.25150(7) 0.0228(7) Uani 1 1 d . . . . .
H45D H 1.0279 0.2364 0.2667 0.034 Uiso 1 1 calc GR . . . .
H45E H 1.1534 0.2701 0.2576 0.034 Uiso 1 1 calc GR . . . .
H45F H 1.1580 0.2127 0.2491 0.034 Uiso 1 1 calc GR . . . .
Y1C Y 0.70997(3) 0.67659(2) 0.49182(2) 0.01224(6) Uani 1 1 d . . . . .
O1C O 0.71791(18) 0.75761(7) 0.49176(4) 0.0123(4) Uani 1 1 d . . . . .
O2C O 0.63739(17) 0.62797(7) 0.53049(4) 0.0130(4) Uani 1 1 d . . . . .
O3C O 0.77298(17) 0.64197(7) 0.45574(4) 0.0124(4) Uani 1 1 d . . . . .
C1C C 0.7027(3) 0.81381(10) 0.48456(6) 0.0105(5) Uani 1 1 d . . . . .
C2C C 0.5905(3) 0.84548(11) 0.46696(6) 0.0130(5) Uani 1 1 d . . . . .
C3C C 0.5802(3) 0.90357(11) 0.46087(6) 0.0170(6) Uani 1 1 d . . . . .
H3C H 0.5056 0.9250 0.4496 0.020 Uiso 1 1 calc R . . . .
C4C C 0.6754(3) 0.93056(11) 0.47087(7) 0.0211(7) Uani 1 1 d . . . . .
C5C C 0.7868(3) 0.89814(11) 0.48777(6) 0.0160(6) Uani 1 1 d . . . . .
H5C H 0.8527 0.9158 0.4943 0.019 Uiso 1 1 calc R . . . .
C6C C 0.8029(3) 0.84057(11) 0.49518(6) 0.0118(5) Uani 1 1 d . . . . .
C7C C 0.4743(3) 0.82333(11) 0.45336(6) 0.0115(5) Uani 1 1 d . . . . .
C8C C 0.4880(3) 0.76001(11) 0.45719(6) 0.0151(6) Uani 1 1 d . . . . .
H8CA H 0.4828 0.7423 0.4783 0.023 Uiso 1 1 calc GR . . . .
H8CB H 0.5763 0.7467 0.4488 0.023 Uiso 1 1 calc GR . . . .
H8CC H 0.4136 0.7515 0.4469 0.023 Uiso 1 1 calc GR . . . .
C9C C 0.3316(3) 0.84134(12) 0.46753(7) 0.0203(6) Uani 1 1 d . . . . .
H9CA H 0.3148 0.8811 0.4643 0.030 Uiso 1 1 calc GR . . . .
H9CB H 0.3315 0.8249 0.4889 0.030 Uiso 1 1 calc GR . . . .
H9CC H 0.2593 0.8292 0.4583 0.030 Uiso 1 1 calc GR . . . .
C10C C 0.4700(3) 0.84931(12) 0.41909(6) 0.0182(6) Uani 1 1 d . . . . .
H10G H 0.5612 0.8419 0.4102 0.027 Uiso 1 1 calc GR . . . .
H10H H 0.4418 0.8888 0.4157 0.027 Uiso 1 1 calc GR . . . .
H10I H 0.4044 0.8334 0.4100 0.027 Uiso 1 1 calc GR . . . .
C11C C 0.6596(4) 0.99326(12) 0.46344(9) 0.0385(10) Uani 1 1 d . . . . .
H11G H 0.6472 1.0061 0.4818 0.058 Uiso 1 1 calc GR . . . .
H11H H 0.5797 1.0084 0.4510 0.058 Uiso 1 1 calc GR . . . .
H11I H 0.7420 1.0052 0.4528 0.058 Uiso 1 1 calc GR . . . .
C12C C 0.9245(3) 0.80671(11) 0.51511(6) 0.0135(5) Uani 1 1 d . . . . .
C13C C 1.0216(3) 0.84407(12) 0.52290(7) 0.0197(6) Uani 1 1 d . . . . .
H13G H 0.9704 0.8682 0.5346 0.030 Uiso 1 1 calc GR . . . .
H13H H 1.0569 0.8660 0.5045 0.030 Uiso 1 1 calc GR . . . .
H13I H 1.0982 0.8213 0.5345 0.030 Uiso 1 1 calc GR . . . .
C14C C 0.8655(3) 0.77577(12) 0.54525(6) 0.0184(6) Uani 1 1 d . . . . .
H14G H 0.8012 0.7528 0.5414 0.028 Uiso 1 1 calc GR . . . .
H14H H 0.8176 0.8022 0.5560 0.028 Uiso 1 1 calc GR . . . .
H14I H 0.9406 0.7529 0.5572 0.028 Uiso 1 1 calc GR . . . .
C15C C 1.0159(3) 0.76637(11) 0.49874(7) 0.0172(6) Uani 1 1 d . . . . .
H15G H 1.0462 0.7866 0.4794 0.026 Uiso 1 1 calc GR . . . .
H15H H 0.9628 0.7388 0.4959 0.026 Uiso 1 1 calc GR . . . .
H15I H 1.0960 0.7485 0.5107 0.026 Uiso 1 1 calc GR . . . .
C16C C 0.6177(3) 0.60800(10) 0.56055(6) 0.0105(5) Uani 1 1 d . . . . .
C17C C 0.4855(3) 0.62043(10) 0.57413(6) 0.0115(5) Uani 1 1 d . . . . .
C18C C 0.4687(3) 0.59832(10) 0.60506(6) 0.0131(6) Uani 1 1 d . . . . .
H18C H 0.3820 0.6061 0.6143 0.016 Uiso 1 1 calc R . . . .
C19C C 0.5763(3) 0.56516(11) 0.62271(6) 0.0133(6) Uani 1 1 d . . . . .
C20C C 0.7048(3) 0.55483(11) 0.60887(6) 0.0143(6) Uani 1 1 d . . . . .
H20C H 0.7778 0.5332 0.6206 0.017 Uiso 1 1 calc R . . . .
C21C C 0.7305(3) 0.57546(10) 0.57785(6) 0.0117(5) Uani 1 1 d . . . . .
C22C C 0.3646(3) 0.65877(11) 0.55576(6) 0.0124(5) Uani 1 1 d . . . . .
C23C C 0.2302(3) 0.66458(12) 0.57513(7) 0.0217(7) Uani 1 1 d . . . . .
H23G H 0.2467 0.6804 0.5916 0.033 Uiso 1 1 calc GR . . . .
H23H H 0.2027 0.6286 0.5830 0.033 Uiso 1 1 calc GR . . . .
H23I H 0.1571 0.6884 0.5629 0.033 Uiso 1 1 calc GR . . . .
C24C C 0.4041(3) 0.71760(10) 0.54520(6) 0.0159(6) Uani 1 1 d . . . . .
H24G H 0.4909 0.7160 0.5339 0.024 Uiso 1 1 calc GR . . . .
H24H H 0.4141 0.7322 0.5625 0.024 Uiso 1 1 calc GR . . . .
H24I H 0.3321 0.7413 0.5326 0.024 Uiso 1 1 calc GR . . . .
C25C C 0.3298(3) 0.63561(11) 0.52913(6) 0.0161(6) Uani 1 1 d . . . . .
H25G H 0.3009 0.5998 0.5368 0.024 Uiso 1 1 calc GR . . . .
H25H H 0.4111 0.6320 0.5162 0.024 Uiso 1 1 calc GR . . . .
H25I H 0.2556 0.6605 0.5178 0.024 Uiso 1 1 calc GR . . . .
C26C C 0.5505(3) 0.54377(12) 0.65626(6) 0.0214(6) Uani 1 1 d . . . . .
H26G H 0.4827 0.5187 0.6593 0.032 Uiso 1 1 calc GR . . . .
H26H H 0.5161 0.5745 0.6652 0.032 Uiso 1 1 calc GR . . . .
H26I H 0.6364 0.5245 0.6656 0.032 Uiso 1 1 calc GR . . . .
C27C C 0.8741(3) 0.55986(11) 0.56355(7) 0.0155(6) Uani 1 1 d . . . . .
C28C C 0.9883(3) 0.54084(14) 0.58746(7) 0.0277(7) Uani 1 1 d . . . . .
H28G H 0.9675 0.5080 0.6018 0.042 Uiso 1 1 calc GR . . . .
H28H H 0.9915 0.5699 0.5978 0.042 Uiso 1 1 calc GR . . . .
H28I H 1.0772 0.5328 0.5777 0.042 Uiso 1 1 calc GR . . . .
C29C C 0.8666(3) 0.51127(13) 0.54884(8) 0.0318(8) Uani 1 1 d . . . . .
H29G H 0.7920 0.5213 0.5347 0.048 Uiso 1 1 calc GR . . . .
H29H H 0.8496 0.4792 0.5642 0.048 Uiso 1 1 calc GR . . . .
H29I H 0.9535 0.5029 0.5384 0.048 Uiso 1 1 calc GR . . . .
C30C C 0.9244(3) 0.60832(13) 0.53953(7) 0.0267(7) Uani 1 1 d . . . . .
H30G H 0.8829 0.6431 0.5439 0.040 Uiso 1 1 calc GR . . . .
H30H H 0.8972 0.6069 0.5198 0.040 Uiso 1 1 calc GR . . . .
H30I H 1.0243 0.6051 0.5400 0.040 Uiso 1 1 calc GR . . . .
C31C C 0.8021(3) 0.62672(10) 0.42926(6) 0.0118(5) Uani 1 1 d . . . . .
C32C C 0.7183(3) 0.59219(11) 0.42012(6) 0.0129(5) Uani 1 1 d . . . . .
C33C C 0.7450(3) 0.58103(11) 0.39149(7) 0.0169(6) Uani 1 1 d . . . . .
H33C H 0.6896 0.5591 0.3850 0.020 Uiso 1 1 calc R . . . .
C34C C 0.8508(3) 0.60138(11) 0.37234(7) 0.0180(6) Uani 1 1 d . . . . .
C35C C 0.9354(3) 0.63307(11) 0.38233(6) 0.0167(6) Uani 1 1 d . . . . .
H35C H 1.0085 0.6458 0.3698 0.020 Uiso 1 1 calc R . . . .
C36C C 0.9145(3) 0.64640(11) 0.41042(6) 0.0131(5) Uani 1 1 d . . . . .
C37C C 0.6040(3) 0.56616(11) 0.44126(7) 0.0165(6) Uani 1 1 d . . . . .
C38C C 0.5337(3) 0.52747(13) 0.42733(8) 0.0304(8) Uani 1 1 d . . . . .
H38G H 0.6027 0.4979 0.4233 0.046 Uiso 1 1 calc GR . . . .
H38H H 0.4905 0.5482 0.4088 0.046 Uiso 1 1 calc GR . . . .
H38I H 0.4639 0.5120 0.4412 0.046 Uiso 1 1 calc GR . . . .
C39C C 0.6705(3) 0.53043(12) 0.47098(7) 0.0225(7) Uani 1 1 d . . . . .
H39G H 0.7139 0.5534 0.4807 0.034 Uiso 1 1 calc GR . . . .
H39H H 0.7396 0.5013 0.4665 0.034 Uiso 1 1 calc GR . . . .
H39I H 0.5994 0.5144 0.4842 0.034 Uiso 1 1 calc GR . . . .
C40C C 0.4876(3) 0.61110(12) 0.44806(8) 0.0252(7) Uani 1 1 d . . . . .
H40G H 0.4444 0.6319 0.4295 0.038 Uiso 1 1 calc GR . . . .
H40H H 0.5268 0.6357 0.4574 0.038 Uiso 1 1 calc GR . . . .
H40I H 0.4189 0.5938 0.4615 0.038 Uiso 1 1 calc GR . . . .
C41C C 0.8759(4) 0.58898(13) 0.34109(7) 0.0294(8) Uani 1 1 d . . . . .
H41G H 0.8578 0.6230 0.3258 0.044 Uiso 1 1 calc GR . . . .
H41H H 0.8145 0.5639 0.3386 0.044 Uiso 1 1 calc GR . . . .
H41I H 0.9712 0.5723 0.3392 0.044 Uiso 1 1 calc GR . . . .
C42C C 1.0103(3) 0.68228(11) 0.42030(7) 0.0156(6) Uani 1 1 d . . . . .
C43C C 1.1318(3) 0.69465(13) 0.39760(7) 0.0239(7) Uani 1 1 d . . . . .
H43G H 1.0951 0.7140 0.3782 0.036 Uiso 1 1 calc GR . . . .
H43H H 1.1882 0.6603 0.3959 0.036 Uiso 1 1 calc GR . . . .
H43I H 1.1879 0.7173 0.4046 0.036 Uiso 1 1 calc GR . . . .
C44C C 0.9255(3) 0.73863(11) 0.42247(7) 0.0186(6) Uani 1 1 d . . . . .
H44G H 0.8484 0.7326 0.4365 0.028 Uiso 1 1 calc GR . . . .
H44H H 0.8908 0.7581 0.4029 0.028 Uiso 1 1 calc GR . . . .
H44I H 0.9844 0.7604 0.4294 0.028 Uiso 1 1 calc GR . . . .
C45C C 1.0788(3) 0.65227(12) 0.45076(7) 0.0185(6) Uani 1 1 d . . . . .
H45G H 1.1367 0.6185 0.4486 0.028 Uiso 1 1 calc GR . . . .
H45H H 1.0074 0.6436 0.4659 0.028 Uiso 1 1 calc GR . . . .
H45I H 1.1350 0.6760 0.4567 0.028 Uiso 1 1 calc GR . . . .
Y1D Y 0.31030(3) 0.91417(2) 0.30930(2) 0.01545(6) Uani 1 1 d . . . . .
O1D O 0.30082(18) 0.83356(7) 0.30842(4) 0.0144(4) Uani 1 1 d . . . . .
O2D O 0.37697(19) 0.96329(7) 0.27057(4) 0.0163(4) Uani 1 1 d . . . . .
O3D O 0.24920(18) 0.94851(7) 0.34555(4) 0.0138(4) Uani 1 1 d . . . . .
C1D C 0.3132(3) 0.77750(11) 0.31559(6) 0.0128(5) Uani 1 1 d . . . . .
C2D C 0.4245(3) 0.74525(11) 0.33330(6) 0.0125(5) Uani 1 1 d . . . . .
C3D C 0.4309(3) 0.68729(11) 0.34003(7) 0.0181(6) Uani 1 1 d . . . . .
H3D H 0.5051 0.6655 0.3513 0.022 Uiso 1 1 calc R . . . .
C4D C 0.3326(3) 0.66104(11) 0.33073(7) 0.0222(7) Uani 1 1 d . . . . .
C5D C 0.2239(3) 0.69379(11) 0.31327(7) 0.0184(6) Uani 1 1 d . . . . .
H5D H 0.1570 0.6765 0.3068 0.022 Uiso 1 1 calc R . . . .
C6D C 0.2116(3) 0.75158(11) 0.30514(6) 0.0130(6) Uani 1 1 d . . . . .
C7D C 0.5443(3) 0.76661(11) 0.34609(6) 0.0143(6) Uani 1 1 d . . . . .
C8D C 0.5335(3) 0.82982(11) 0.34250(7) 0.0181(6) Uani 1 1 d . . . . .
H8DA H 0.4475 0.8433 0.3517 0.027 Uiso 1 1 calc GR . . . .
H8DB H 0.5353 0.8479 0.3214 0.027 Uiso 1 1 calc GR . . . .
H8DC H 0.6108 0.8377 0.3522 0.027 Uiso 1 1 calc GR . . . .
C9D C 0.6837(3) 0.74819(12) 0.33048(7) 0.0217(6) Uani 1 1 d . . . . .
H9DA H 0.6819 0.7667 0.3094 0.032 Uiso 1 1 calc GR . . . .
H9DB H 0.6962 0.7087 0.3325 0.032 Uiso 1 1 calc GR . . . .
H9DC H 0.7597 0.7578 0.3398 0.032 Uiso 1 1 calc GR . . . .
C10D C 0.5549(3) 0.74008(12) 0.38018(6) 0.0190(6) Uani 1 1 d . . . . .
H10J H 0.5830 0.7007 0.3832 0.029 Uiso 1 1 calc GR . . . .
H10K H 0.4655 0.7472 0.3899 0.029 Uiso 1 1 calc GR . . . .
H10L H 0.6227 0.7558 0.3887 0.029 Uiso 1 1 calc GR . . . .
C11D C 0.3422(4) 0.59829(12) 0.33919(9) 0.0386(9) Uani 1 1 d . . . . .
H11J H 0.3660 0.5839 0.3215 0.058 Uiso 1 1 calc GR . . . .
H11K H 0.2538 0.5883 0.3474 0.058 Uiso 1 1 calc GR . . . .
H11L H 0.4129 0.5829 0.3540 0.058 Uiso 1 1 calc GR . . . .
C12D C 0.0924(3) 0.78568(12) 0.28463(7) 0.0165(6) Uani 1 1 d . . . . .
C13D C -0.0053(3) 0.74902(13) 0.27629(7) 0.0235(7) Uani 1 1 d . . . . .
H13J H -0.0469 0.7289 0.2944 0.035 Uiso 1 1 calc GR . . . .
H13K H 0.0475 0.7232 0.2658 0.035 Uiso 1 1 calc GR . . . .
H13L H -0.0773 0.7721 0.2635 0.035 Uiso 1 1 calc GR . . . .
C14D C 0.1551(3) 0.81668(13) 0.25461(7) 0.0223(7) Uani 1 1 d . . . . .
H14J H 0.2044 0.7901 0.2441 0.034 Uiso 1 1 calc GR . . . .
H14K H 0.2186 0.8396 0.2588 0.034 Uiso 1 1 calc GR . . . .
H14L H 0.0814 0.8396 0.2422 0.034 Uiso 1 1 calc GR . . . .
C15D C 0.0013(3) 0.82661(12) 0.30057(7) 0.0203(6) Uani 1 1 d . . . . .
H15J H 0.0552 0.8539 0.3035 0.030 Uiso 1 1 calc GR . . . .
H15K H -0.0310 0.8068 0.3198 0.030 Uiso 1 1 calc GR . . . .
H15L H -0.0776 0.8449 0.2883 0.030 Uiso 1 1 calc GR . . . .
C16D C 0.3965(3) 0.98511(11) 0.24060(6) 0.0125(5) Uani 1 1 d . . . . .
C17D C 0.5290(3) 0.97383(10) 0.22671(6) 0.0137(6) Uani 1 1 d . . . . .
C18D C 0.5468(3) 0.99889(11) 0.19626(7) 0.0159(6) Uani 1 1 d . . . . .
H18D H 0.6339 0.9922 0.1870 0.019 Uiso 1 1 calc R . . . .
C19D C 0.4397(3) 1.03346(11) 0.17913(6) 0.0166(6) Uani 1 1 d . . . . .
C20D C 0.3100(3) 1.04242(11) 0.19323(7) 0.0167(6) Uani 1 1 d . . . . .
H20D H 0.2371 1.0650 0.1819 0.020 Uiso 1 1 calc R . . . .
C21D C 0.2843(3) 1.01901(11) 0.22369(6) 0.0146(6) Uani 1 1 d . . . . .
C22D C 0.6499(3) 0.93435(11) 0.24455(7) 0.0151(6) Uani 1 1 d . . . . .
C23D C 0.7836(3) 0.92935(13) 0.22492(7) 0.0231(7) Uani 1 1 d . . . . .
H23J H 0.8122 0.9653 0.2178 0.035 Uiso 1 1 calc GR . . . .
H23K H 0.7658 0.9151 0.2079 0.035 Uiso 1 1 calc GR . . . .
H23L H 0.8564 0.9045 0.2367 0.035 Uiso 1 1 calc GR . . . .
C24D C 0.6099(3) 0.87544(11) 0.25446(7) 0.0190(6) Uani 1 1 d . . . . .
H24J H 0.6002 0.8615 0.2369 0.028 Uiso 1 1 calc GR . . . .
H24K H 0.5230 0.8767 0.2657 0.028 Uiso 1 1 calc GR . . . .
H24L H 0.6817 0.8513 0.2670 0.028 Uiso 1 1 calc GR . . . .
C25D C 0.6861(3) 0.95567(12) 0.27180(7) 0.0205(6) Uani 1 1 d . . . . .
H25J H 0.6042 0.9600 0.2845 0.031 Uiso 1 1 calc GR . . . .
H25K H 0.7188 0.9909 0.2647 0.031 Uiso 1 1 calc GR . . . .
H25L H 0.7578 0.9294 0.2832 0.031 Uiso 1 1 calc GR . . . .
C26D C 0.4656(3) 1.05918(12) 0.14599(7) 0.0263(7) Uani 1 1 d . . . . .
H26J H 0.5054 1.0306 0.1359 0.039 Uiso 1 1 calc GR . . . .
H26K H 0.5291 1.0857 0.1442 0.039 Uiso 1 1 calc GR . . . .
H26L H 0.3787 1.0776 0.1369 0.039 Uiso 1 1 calc GR . . . .
C27D C 0.1396(3) 1.03334(12) 0.23814(7) 0.0178(6) Uani 1 1 d . . . . .
C28D C 0.0256(3) 1.05236(16) 0.21418(8) 0.0359(9) Uani 1 1 d . . . . .
H28J H 0.0260 1.0242 0.2031 0.054 Uiso 1 1 calc GR . . . .
H28K H 0.0436 1.0863 0.2005 0.054 Uiso 1 1 calc GR . . . .
H28L H -0.0640 1.0584 0.2240 0.054 Uiso 1 1 calc GR . . . .
C29D C 0.1449(4) 1.08062(15) 0.25359(9) 0.0424(10) Uani 1 1 d . . . . .
H29J H 0.1602 1.1135 0.2386 0.064 Uiso 1 1 calc GR . . . .
H29K H 0.2199 1.0704 0.2677 0.064 Uiso 1 1 calc GR . . . .
H29L H 0.0580 1.0878 0.2642 0.064 Uiso 1 1 calc GR . . . .
C30D C 0.0900(3) 0.98408(15) 0.26167(8) 0.0389(9) Uani 1 1 d . . . . .
H30J H 0.1168 0.9849 0.2815 0.058 Uiso 1 1 calc GR . . . .
H30K H 0.1322 0.9497 0.2569 0.058 Uiso 1 1 calc GR . . . .
H30L H -0.0099 0.9871 0.2612 0.058 Uiso 1 1 calc GR . . . .
C31D C 0.2206(3) 0.96381(10) 0.37219(6) 0.0125(5) Uani 1 1 d . . . . .
C32D C 0.3043(3) 0.99858(10) 0.38110(6) 0.0136(6) Uani 1 1 d . . . . .
C33D C 0.2774(3) 1.00953(11) 0.40981(7) 0.0178(6) Uani 1 1 d . . . . .
H33D H 0.3333 1.0312 0.4164 0.021 Uiso 1 1 calc R . . . .
C34D C 0.1716(3) 0.98957(11) 0.42878(7) 0.0202(6) Uani 1 1 d . . . . .
C35D C 0.0864(3) 0.95820(11) 0.41882(6) 0.0177(6) Uani 1 1 d . . . . .
H35D H 0.0130 0.9457 0.4313 0.021 Uiso 1 1 calc R . . . .
C36D C 0.1074(3) 0.94478(11) 0.39059(6) 0.0134(5) Uani 1 1 d . . . . .
C37D C 0.4193(3) 1.02414(11) 0.36007(7) 0.0180(6) Uani 1 1 d . . . . .
C38D C 0.4905(3) 1.06250(13) 0.37390(8) 0.0316(8) Uani 1 1 d . . . . .
H38J H 0.5366 1.0414 0.3921 0.047 Uiso 1 1 calc GR . . . .
H38K H 0.4216 1.0914 0.3787 0.047 Uiso 1 1 calc GR . . . .
H38L H 0.5580 1.0788 0.3597 0.047 Uiso 1 1 calc GR . . . .
C39D C 0.3537(3) 1.05982(12) 0.33039(7) 0.0240(7) Uani 1 1 d . . . . .
H39J H 0.2873 1.0899 0.3347 0.036 Uiso 1 1 calc GR . . . .
H39K H 0.3073 1.0372 0.3210 0.036 Uiso 1 1 calc GR . . . .
H39L H 0.4257 1.0746 0.3169 0.036 Uiso 1 1 calc GR . . . .
C40D C 0.5359(3) 0.97895(13) 0.35343(8) 0.0271(7) Uani 1 1 d . . . . .
H40J H 0.4967 0.9543 0.3441 0.041 Uiso 1 1 calc GR . . . .
H40K H 0.5788 0.9582 0.3720 0.041 Uiso 1 1 calc GR . . . .
H40L H 0.6048 0.9961 0.3400 0.041 Uiso 1 1 calc GR . . . .
C41D C 0.1472(4) 1.00217(13) 0.45998(7) 0.0301(8) Uani 1 1 d . . . . .
H41J H 0.2094 1.0270 0.4624 0.045 Uiso 1 1 calc GR . . . .
H41K H 0.1646 0.9682 0.4753 0.045 Uiso 1 1 calc GR . . . .
H41L H 0.0522 1.0192 0.4619 0.045 Uiso 1 1 calc GR . . . .
C42D C 0.0113(3) 0.90932(11) 0.38074(7) 0.0167(6) Uani 1 1 d . . . . .
C43D C -0.1101(3) 0.89671(13) 0.40362(7) 0.0254(7) Uani 1 1 d . . . . .
H43J H -0.1624 0.9310 0.4066 0.038 Uiso 1 1 calc GR . . . .
H43K H -0.0732 0.8748 0.4226 0.038 Uiso 1 1 calc GR . . . .
H43L H -0.1703 0.8765 0.3959 0.038 Uiso 1 1 calc GR . . . .
C44D C 0.0943(3) 0.85258(11) 0.37845(7) 0.0189(6) Uani 1 1 d . . . . .
H44J H 0.1288 0.8328 0.3980 0.028 Uiso 1 1 calc GR . . . .
H44K H 0.1715 0.8583 0.3644 0.028 Uiso 1 1 calc GR . . . .
H44L H 0.0343 0.8313 0.3715 0.028 Uiso 1 1 calc GR . . . .
C45D C -0.0575(3) 0.93964(12) 0.35030(7) 0.0211(6) Uani 1 1 d . . . . .
H45J H 0.0138 0.9478 0.3350 0.032 Uiso 1 1 calc GR . . . .
H45K H -0.1138 0.9737 0.3525 0.032 Uiso 1 1 calc GR . . . .
H45L H -0.1153 0.9163 0.3444 0.032 Uiso 1 1 calc GR . . . .
Y1E Y 0.67416(3) 0.87803(2) 0.09044(2) 0.01268(6) Uani 1 1 d . . . . .
O1E O 0.71935(18) 0.95539(7) 0.08957(4) 0.0130(4) Uani 1 1 d . . . . .
O2E O 0.69709(18) 0.82368(7) 0.13179(4) 0.0156(4) Uani 1 1 d . . . . .
O3E O 0.74472(18) 0.84789(7) 0.05341(4) 0.0137(4) Uani 1 1 d . . . . .
C1E C 0.7136(3) 1.01117(10) 0.08423(6) 0.0114(5) Uani 1 1 d . . . . .
C2E C 0.6028(3) 1.04696(11) 0.06796(6) 0.0117(5) Uani 1 1 d . . . . .
C3E C 0.6023(3) 1.10413(11) 0.06346(6) 0.0166(6) Uani 1 1 d . . . . .
H3E H 0.5291 1.1281 0.0528 0.020 Uiso 1 1 calc R . . . .
C4E C 0.7047(3) 1.12691(11) 0.07394(7) 0.0196(6) Uani 1 1 d . . . . .
C5E C 0.8123(3) 1.09070(11) 0.08995(7) 0.0172(6) Uani 1 1 d . . . . .
H5E H 0.8825 1.1055 0.0970 0.021 Uiso 1 1 calc R . . . .
C6E C 0.8199(3) 1.03313(11) 0.09590(6) 0.0136(6) Uani 1 1 d . . . . .
C7E C 0.4781(3) 1.03022(11) 0.05406(6) 0.0145(6) Uani 1 1 d . . . . .
C8E C 0.4755(3) 0.96810(11) 0.05716(7) 0.0168(6) Uani 1 1 d . . . . .
H8EA H 0.5595 0.9521 0.0482 0.025 Uiso 1 1 calc GR . . . .
H8EB H 0.3959 0.9634 0.0470 0.025 Uiso 1 1 calc GR . . . .
H8EC H 0.4696 0.9499 0.0782 0.025 Uiso 1 1 calc GR . . . .
C9E C 0.3410(3) 1.05211(13) 0.06899(7) 0.0218(7) Uani 1 1 d . . . . .
H9EA H 0.3386 1.0334 0.0900 0.033 Uiso 1 1 calc GR . . . .
H9EB H 0.2631 1.0452 0.0591 0.033 Uiso 1 1 calc GR . . . .
H9EC H 0.3358 1.0914 0.0672 0.033 Uiso 1 1 calc GR . . . .
C10E C 0.4761(3) 1.05695(12) 0.01989(6) 0.0192(6) Uani 1 1 d . . . . .
H10M H 0.4586 1.0967 0.0168 0.029 Uiso 1 1 calc GR . . . .
H10N H 0.4037 1.0447 0.0108 0.029 Uiso 1 1 calc GR . . . .
H10O H 0.5648 1.0461 0.0108 0.029 Uiso 1 1 calc GR . . . .
C11E C 0.6996(4) 1.18926(12) 0.06820(8) 0.0315(8) Uani 1 1 d . . . . .
H11M H 0.6572 1.2068 0.0491 0.047 Uiso 1 1 calc GR . . . .
H11N H 0.7928 1.1979 0.0679 0.047 Uiso 1 1 calc GR . . . .
H11O H 0.6454 1.2027 0.0840 0.047 Uiso 1 1 calc GR . . . .
C12E C 0.9404(3) 0.99525(11) 0.11466(6) 0.0154(6) Uani 1 1 d . . . . .
C13E C 1.0404(3) 1.02868(12) 0.12514(7) 0.0223(7) Uani 1 1 d . . . . .
H13M H 1.0767 1.0530 0.1078 0.033 Uiso 1 1 calc GR . . . .
H13N H 1.1161 1.0036 0.1358 0.033 Uiso 1 1 calc GR . . . .
H13O H 0.9906 1.0503 0.1383 0.033 Uiso 1 1 calc GR . . . .
C14E C 0.8816(3) 0.95988(12) 0.14357(7) 0.0209(6) Uani 1 1 d . . . . .
H14M H 0.8269 0.9838 0.1549 0.031 Uiso 1 1 calc GR . . . .
H14N H 0.9573 0.9377 0.1556 0.031 Uiso 1 1 calc GR . . . .
H14O H 0.8238 0.9360 0.1382 0.031 Uiso 1 1 calc GR . . . .
C15E C 1.0276(3) 0.95819(12) 0.09584(7) 0.0192(6) Uani 1 1 d . . . . .
H15M H 0.9687 0.9360 0.0893 0.029 Uiso 1 1 calc GR . . . .
H15N H 1.1009 0.9343 0.1080 0.029 Uiso 1 1 calc GR . . . .
H15O H 1.0677 0.9811 0.0785 0.029 Uiso 1 1 calc GR . . . .
C16E C 0.6690(3) 0.79935(11) 0.16109(6) 0.0130(6) Uani 1 1 d . . . . .
C17E C 0.5357(3) 0.81260(10) 0.17391(6) 0.0122(5) Uani 1 1 d . . . . .
C18E C 0.5101(3) 0.78837(11) 0.20408(6) 0.0152(6) Uani 1 1 d . . . . .
H18E H 0.4223 0.7972 0.2126 0.018 Uiso 1 1 calc R . . . .
C19E C 0.6107(3) 0.75152(11) 0.22200(7) 0.0189(6) Uani 1 1 d . . . . .
C20E C 0.7408(3) 0.73858(11) 0.20875(7) 0.0190(6) Uani 1 1 d . . . . .
H20E H 0.8089 0.7138 0.2206 0.023 Uiso 1 1 calc R . . . .
C21E C 0.7738(3) 0.76119(11) 0.17840(7) 0.0151(6) Uani 1 1 d . . . . .
C22E C 0.4204(3) 0.85399(11) 0.15517(7) 0.0169(6) Uani 1 1 d . . . . .
C23E C 0.2818(3) 0.86021(13) 0.17347(7) 0.0251(7) Uani 1 1 d . . . . .
H23M H 0.2518 0.8245 0.1805 0.038 Uiso 1 1 calc GR . . . .
H23N H 0.2118 0.8850 0.1608 0.038 Uiso 1 1 calc GR . . . .
H23O H 0.2957 0.8750 0.1905 0.038 Uiso 1 1 calc GR . . . .
C24E C 0.4624(3) 0.91229(11) 0.14643(7) 0.0190(6) Uani 1 1 d . . . . .
H24M H 0.4646 0.9262 0.1643 0.028 Uiso 1 1 calc GR . . . .
H24N H 0.3956 0.9367 0.1327 0.028 Uiso 1 1 calc GR . . . .
H24O H 0.5533 0.9106 0.1368 0.028 Uiso 1 1 calc GR . . . .
C25E C 0.3865(3) 0.83362(13) 0.12736(7) 0.0233(7) Uani 1 1 d . . . . .
H25M H 0.4719 0.8228 0.1170 0.035 Uiso 1 1 calc GR . . . .
H25N H 0.3295 0.8631 0.1139 0.035 Uiso 1 1 calc GR . . . .
H25O H 0.3372 0.8023 0.1339 0.035 Uiso 1 1 calc GR . . . .
C26E C 0.5790(4) 0.72734(12) 0.25485(7) 0.0290(8) Uani 1 1 d . . . . .
H26M H 0.5396 0.7567 0.2644 0.043 Uiso 1 1 calc GR . . . .
H26N H 0.6637 0.7082 0.2647 0.043 Uiso 1 1 calc GR . . . .
H26O H 0.5135 0.7017 0.2564 0.043 Uiso 1 1 calc GR . . . .
C27E C 0.9184(3) 0.74483(12) 0.16482(7) 0.0233(7) Uani 1 1 d . . . . .
C28E C 1.0144(3) 0.70387(16) 0.18775(8) 0.0427(10) Uani 1 1 d . . . . .
H28M H 1.0214 0.7191 0.2050 0.064 Uiso 1 1 calc GR . . . .
H28N H 1.1054 0.6971 0.1787 0.064 Uiso 1 1 calc GR . . . .
H28O H 0.9769 0.6695 0.1941 0.064 Uiso 1 1 calc GR . . . .
C29E C 0.9055(3) 0.71729(13) 0.13852(8) 0.0282(7) Uani 1 1 d . . . . .
H29M H 0.8651 0.6838 0.1459 0.042 Uiso 1 1 calc GR . . . .
H29N H 0.9965 0.7084 0.1298 0.042 Uiso 1 1 calc GR . . . .
H29O H 0.8467 0.7424 0.1234 0.042 Uiso 1 1 calc GR . . . .
C30E C 0.9915(3) 0.79661(14) 0.15341(9) 0.0368(9) Uani 1 1 d . . . . .
H30M H 0.9392 0.8220 0.1373 0.055 Uiso 1 1 calc GR . . . .
H30N H 1.0842 0.7856 0.1461 0.055 Uiso 1 1 calc GR . . . .
H30O H 0.9967 0.8144 0.1697 0.055 Uiso 1 1 calc GR . . . .
C31E C 0.7725(3) 0.83203(10) 0.02688(6) 0.0115(5) Uani 1 1 d . . . . .
C32E C 0.6865(3) 0.79806(11) 0.01814(7) 0.0147(6) Uani 1 1 d . . . . .
C33E C 0.7125(3) 0.78580(11) -0.01024(7) 0.0202(7) Uani 1 1 d . . . . .
H33E H 0.6560 0.7639 -0.0164 0.024 Uiso 1 1 calc R . . . .
C34E C 0.8191(3) 0.80496(12) -0.02954(7) 0.0211(7) Uani 1 1 d . . . . .
C35E C 0.9051(3) 0.83659(11) -0.01983(7) 0.0177(6) Uani 1 1 d . . . . .
H35E H 0.9783 0.8489 -0.0325 0.021 Uiso 1 1 calc R . . . .
C36E C 0.8858(3) 0.85063(11) 0.00817(6) 0.0127(5) Uani 1 1 d . . . . .
C37E C 0.5705(3) 0.77390(12) 0.03949(7) 0.0224(7) Uani 1 1 d . . . . .
C38E C 0.4963(4) 0.73555(15) 0.02592(9) 0.0418(10) Uani 1 1 d . . . . .
H38M H 0.4513 0.7566 0.0076 0.063 Uiso 1 1 calc GR . . . .
H38N H 0.4276 0.7203 0.0402 0.063 Uiso 1 1 calc GR . . . .
H38O H 0.5637 0.7059 0.0215 0.063 Uiso 1 1 calc GR . . . .
C39E C 0.6332(3) 0.73865(13) 0.06937(8) 0.0320(8) Uani 1 1 d . . . . .
H39M H 0.6956 0.7071 0.0655 0.048 Uiso 1 1 calc GR . . . .
H39N H 0.5595 0.7260 0.0831 0.048 Uiso 1 1 calc GR . . . .
H39O H 0.6837 0.7607 0.0782 0.048 Uiso 1 1 calc GR . . . .
C40E C 0.4565(3) 0.82041(13) 0.04542(7) 0.0247(7) Uani 1 1 d . . . . .
H40M H 0.4980 0.8462 0.0534 0.037 Uiso 1 1 calc GR . . . .
H40N H 0.3887 0.8046 0.0597 0.037 Uiso 1 1 calc GR . . . .
H40O H 0.4115 0.8396 0.0268 0.037 Uiso 1 1 calc GR . . . .
C41E C 0.8452(4) 0.79125(14) -0.06033(8) 0.0353(9) Uani 1 1 d . . . . .
H41M H 0.9343 0.7683 -0.0606 0.053 Uiso 1 1 calc GR . . . .
H41N H 0.8450 0.8251 -0.0757 0.053 Uiso 1 1 calc GR . . . .
H41O H 0.7729 0.7718 -0.0642 0.053 Uiso 1 1 calc GR . . . .
C42E C 0.9846(3) 0.88520(11) 0.01787(6) 0.0143(6) Uani 1 1 d . . . . .
C43E C 1.1060(3) 0.89652(13) -0.00505(7) 0.0246(7) Uani 1 1 d . . . . .
H43M H 1.1575 0.8618 -0.0076 0.037 Uiso 1 1 calc GR . . . .
H43N H 1.1669 0.9169 0.0023 0.037 Uiso 1 1 calc GR . . . .
H43O H 1.0694 0.9179 -0.0242 0.037 Uiso 1 1 calc GR . . . .
C44E C 0.9052(3) 0.94232(11) 0.02014(7) 0.0169(6) Uani 1 1 d . . . . .
H44M H 0.8685 0.9619 0.0007 0.025 Uiso 1 1 calc GR . . . .
H44N H 0.9678 0.9634 0.0264 0.025 Uiso 1 1 calc GR . . . .
H44O H 0.8297 0.9373 0.0347 0.025 Uiso 1 1 calc GR . . . .
C45E C 1.0532(3) 0.85350(12) 0.04801(7) 0.0191(6) Uani 1 1 d . . . . .
H45M H 0.9819 0.8457 0.0633 0.029 Uiso 1 1 calc GR . . . .
H45N H 1.1134 0.8758 0.0540 0.029 Uiso 1 1 calc GR . . . .
H45O H 1.1070 0.8192 0.0455 0.029 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
Y1A O1A 2.0410(17) . ?
Y1A O2A 2.0419(19) . ?
Y1A O3A 2.0476(19) . ?
O1A C1A 1.353(3) . ?
O2A C16A 1.362(3) . ?
O3A C31A 1.356(3) . ?
C1A C2A 1.406(4) . ?
C1A C6A 1.430(4) . ?
C2A C3A 1.403(4) . ?
C2A C7A 1.550(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.382(4) . ?
C4A C5A 1.390(4) . ?
C4A C11A 1.505(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.389(4) . ?
C6A C12A 1.542(4) . ?
C7A C8A 1.540(4) . ?
C7A C9A 1.542(4) . ?
C7A C10A 1.535(4) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.541(4) . ?
C12A C14A 1.535(4) . ?
C12A C15A 1.537(4) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A C17A 1.406(4) . ?
C16A C21A 1.417(4) . ?
C17A C18A 1.395(4) . ?
C17A C22A 1.541(4) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.384(4) . ?
C19A C20A 1.379(4) . ?
C19A C26A 1.509(4) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.404(4) . ?
C21A C27A 1.525(4) . ?
C22A C23A 1.536(4) . ?
C22A C24A 1.533(4) . ?
C22A C25A 1.546(4) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A C28A 1.536(4) . ?
C27A C29A 1.535(4) . ?
C27A C30A 1.535(4) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A C32A 1.417(3) . ?
C31A C36A 1.415(4) . ?
C32A C33A 1.398(4) . ?
C32A C37A 1.535(4) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.386(4) . ?
C34A C35A 1.387(4) . ?
C34A C41A 1.512(4) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.393(4) . ?
C36A C42A 1.534(4) . ?
C37A C38A 1.536(4) . ?
C37A C39A 1.540(4) . ?
C37A C40A 1.538(4) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42A C43A 1.544(4) . ?
C42A C44A 1.538(4) . ?
C42A C45A 1.541(4) . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
Y1B O1B 2.0415(17) . ?
Y1B O2B 2.0369(18) . ?
Y1B O3B 2.0525(19) . ?
O1B C1B 1.357(3) . ?
O2B C16B 1.354(3) . ?
O3B C31B 1.355(3) . ?
C1B C2B 1.405(4) . ?
C1B C6B 1.419(3) . ?
C2B C3B 1.405(4) . ?
C2B C7B 1.549(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.383(4) . ?
C4B C5B 1.392(4) . ?
C4B C11B 1.510(4) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.385(4) . ?
C6B C12B 1.543(4) . ?
C7B C8B 1.539(4) . ?
C7B C9B 1.542(4) . ?
C7B C10B 1.543(4) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.537(3) . ?
C12B C14B 1.531(4) . ?
C12B C15B 1.535(4) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.408(4) . ?
C16B C21B 1.413(4) . ?
C17B C18B 1.389(4) . ?
C17B C22B 1.542(4) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.384(4) . ?
C19B C20B 1.389(4) . ?
C19B C26B 1.505(4) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.400(4) . ?
C21B C27B 1.544(4) . ?
C22B C23B 1.528(4) . ?
C22B C24B 1.534(4) . ?
C22B C25B 1.541(4) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B C28B 1.536(4) . ?
C27B C29B 1.531(4) . ?
C27B C30B 1.557(4) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B C32B 1.414(3) . ?
C31B C36B 1.417(4) . ?
C32B C33B 1.396(4) . ?
C32B C37B 1.541(4) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.383(4) . ?
C34B C35B 1.394(4) . ?
C34B C41B 1.520(4) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.396(4) . ?
C36B C42B 1.541(4) . ?
C37B C38B 1.535(4) . ?
C37B C39B 1.539(4) . ?
C37B C40B 1.533(4) . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42B C43B 1.542(4) . ?
C42B C44B 1.543(4) . ?
C42B C45B 1.539(4) . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
Y1C O1C 2.0407(17) . ?
Y1C O2C 2.0424(18) . ?
Y1C O3C 2.0519(18) . ?
O1C C1C 1.352(3) . ?
O2C C16C 1.352(3) . ?
O3C C31C 1.350(3) . ?
C1C C2C 1.408(4) . ?
C1C C6C 1.428(3) . ?
C2C C3C 1.402(4) . ?
C2C C7C 1.549(3) . ?
C3C H3C 0.9300 . ?
C3C C4C 1.381(4) . ?
C4C C5C 1.392(4) . ?
C4C C11C 1.509(4) . ?
C5C H5C 0.9300 . ?
C5C C6C 1.385(4) . ?
C6C C12C 1.541(4) . ?
C7C C8C 1.538(3) . ?
C7C C9C 1.540(4) . ?
C7C C10C 1.539(4) . ?
C8C H8CA 0.9600 . ?
C8C H8CB 0.9600 . ?
C8C H8CC 0.9600 . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?
C12C C13C 1.536(3) . ?
C12C C14C 1.532(4) . ?
C12C C15C 1.535(4) . ?
C13C H13G 0.9600 . ?
C13C H13H 0.9600 . ?
C13C H13I 0.9600 . ?
C14C H14G 0.9600 . ?
C14C H14H 0.9600 . ?
C14C H14I 0.9600 . ?
C15C H15G 0.9600 . ?
C15C H15H 0.9600 . ?
C15C H15I 0.9600 . ?
C16C C17C 1.412(4) . ?
C16C C21C 1.412(4) . ?
C17C C18C 1.393(4) . ?
C17C C22C 1.540(4) . ?
C18C H18C 0.9300 . ?
C18C C19C 1.389(4) . ?
C19C C20C 1.378(4) . ?
C19C C26C 1.512(4) . ?
C20C H20C 0.9300 . ?
C20C C21C 1.404(4) . ?
C21C C27C 1.535(4) . ?
C22C C23C 1.536(4) . ?
C22C C24C 1.538(3) . ?
C22C C25C 1.537(4) . ?
C23C H23G 0.9600 . ?
C23C H23H 0.9600 . ?
C23C H23I 0.9600 . ?
C24C H24G 0.9600 . ?
C24C H24H 0.9600 . ?
C24C H24I 0.9600 . ?
C25C H25G 0.9600 . ?
C25C H25H 0.9600 . ?
C25C H25I 0.9600 . ?
C26C H26G 0.9600 . ?
C26C H26H 0.9600 . ?
C26C H26I 0.9600 . ?
C27C C28C 1.537(4) . ?
C27C C29C 1.534(4) . ?
C27C C30C 1.547(4) . ?
C28C H28G 0.9600 . ?
C28C H28H 0.9600 . ?
C28C H28I 0.9600 . ?
C29C H29G 0.9600 . ?
C29C H29H 0.9600 . ?
C29C H29I 0.9600 . ?
C30C H30G 0.9600 . ?
C30C H30H 0.9600 . ?
C30C H30I 0.9600 . ?
C31C C32C 1.419(3) . ?
C31C C36C 1.421(4) . ?
C32C C33C 1.397(4) . ?
C32C C37C 1.542(4) . ?
C33C H33C 0.9300 . ?
C33C C34C 1.384(4) . ?
C34C C35C 1.389(4) . ?
C34C C41C 1.524(4) . ?
C35C H35C 0.9300 . ?
C35C C36C 1.391(4) . ?
C36C C42C 1.541(4) . ?
C37C C38C 1.535(4) . ?
C37C C39C 1.545(4) . ?
C37C C40C 1.536(4) . ?
C38C H38G 0.9600 . ?
C38C H38H 0.9600 . ?
C38C H38I 0.9600 . ?
C39C H39G 0.9600 . ?
C39C H39H 0.9600 . ?
C39C H39I 0.9600 . ?
C40C H40G 0.9600 . ?
C40C H40H 0.9600 . ?
C40C H40I 0.9600 . ?
C41C H41G 0.9600 . ?
C41C H41H 0.9600 . ?
C41C H41I 0.9600 . ?
C42C C43C 1.539(4) . ?
C42C C44C 1.538(4) . ?
C42C C45C 1.543(4) . ?
C43C H43G 0.9600 . ?
C43C H43H 0.9600 . ?
C43C H43I 0.9600 . ?
C44C H44G 0.9600 . ?
C44C H44H 0.9600 . ?
C44C H44I 0.9600 . ?
C45C H45G 0.9600 . ?
C45C H45H 0.9600 . ?
C45C H45I 0.9600 . ?
Y1D O1D 2.0439(17) . ?
Y1D O2D 2.0281(19) . ?
Y1D O3D 2.0514(19) . ?
O1D C1D 1.350(3) . ?
O2D C16D 1.356(3) . ?
O3D C31D 1.357(3) . ?
C1D C2D 1.408(4) . ?
C1D C6D 1.421(3) . ?
C2D C3D 1.401(4) . ?
C2D C7D 1.548(3) . ?
C3D H3D 0.9300 . ?
C3D C4D 1.377(4) . ?
C4D C5D 1.389(4) . ?
C4D C11D 1.514(4) . ?
C5D H5D 0.9300 . ?
C5D C6D 1.392(4) . ?
C6D C12D 1.540(4) . ?
C7D C8D 1.538(4) . ?
C7D C9D 1.545(4) . ?
C7D C10D 1.537(4) . ?
C8D H8DA 0.9600 . ?
C8D H8DB 0.9600 . ?
C8D H8DC 0.9600 . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C10D H10J 0.9600 . ?
C10D H10K 0.9600 . ?
C10D H10L 0.9600 . ?
C11D H11J 0.9600 . ?
C11D H11K 0.9600 . ?
C11D H11L 0.9600 . ?
C12D C13D 1.537(4) . ?
C12D C14D 1.543(4) . ?
C12D C15D 1.532(4) . ?
C13D H13J 0.9600 . ?
C13D H13K 0.9600 . ?
C13D H13L 0.9600 . ?
C14D H14J 0.9600 . ?
C14D H14K 0.9600 . ?
C14D H14L 0.9600 . ?
C15D H15J 0.9600 . ?
C15D H15K 0.9600 . ?
C15D H15L 0.9600 . ?
C16D C17D 1.415(4) . ?
C16D C21D 1.411(4) . ?
C17D C18D 1.390(4) . ?
C17D C22D 1.541(4) . ?
C18D H18D 0.9300 . ?
C18D C19D 1.387(4) . ?
C19D C20D 1.388(4) . ?
C19D C26D 1.514(4) . ?
C20D H20D 0.9300 . ?
C20D C21D 1.394(4) . ?
C21D C27D 1.540(4) . ?
C22D C23D 1.535(4) . ?
C22D C24D 1.539(4) . ?
C22D C25D 1.539(4) . ?
C23D H23J 0.9600 . ?
C23D H23K 0.9600 . ?
C23D H23L 0.9600 . ?
C24D H24J 0.9600 . ?
C24D H24K 0.9600 . ?
C24D H24L 0.9600 . ?
C25D H25J 0.9600 . ?
C25D H25K 0.9600 . ?
C25D H25L 0.9600 . ?
C26D H26J 0.9600 . ?
C26D H26K 0.9600 . ?
C26D H26L 0.9600 . ?
C27D C28D 1.538(4) . ?
C27D C29D 1.522(4) . ?
C27D C30D 1.547(4) . ?
C28D H28J 0.9600 . ?
C28D H28K 0.9600 . ?
C28D H28L 0.9600 . ?
C29D H29J 0.9600 . ?
C29D H29K 0.9600 . ?
C29D H29L 0.9600 . ?
C30D H30J 0.9600 . ?
C30D H30K 0.9600 . ?
C30D H30L 0.9600 . ?
C31D C32D 1.418(3) . ?
C31D C36D 1.413(4) . ?
C32D C33D 1.399(4) . ?
C32D C37D 1.540(4) . ?
C33D H33D 0.9300 . ?
C33D C34D 1.377(4) . ?
C34D C35D 1.386(4) . ?
C34D C41D 1.523(4) . ?
C35D H35D 0.9300 . ?
C35D C36D 1.399(4) . ?
C36D C42D 1.535(4) . ?
C37D C38D 1.530(4) . ?
C37D C39D 1.540(4) . ?
C37D C40D 1.538(4) . ?
C38D H38J 0.9600 . ?
C38D H38K 0.9600 . ?
C38D H38L 0.9600 . ?
C39D H39J 0.9600 . ?
C39D H39K 0.9600 . ?
C39D H39L 0.9600 . ?
C40D H40J 0.9600 . ?
C40D H40K 0.9600 . ?
C40D H40L 0.9600 . ?
C41D H41J 0.9600 . ?
C41D H41K 0.9600 . ?
C41D H41L 0.9600 . ?
C42D C43D 1.543(4) . ?
C42D C44D 1.541(4) . ?
C42D C45D 1.545(4) . ?
C43D H43J 0.9600 . ?
C43D H43K 0.9600 . ?
C43D H43L 0.9600 . ?
C44D H44J 0.9600 . ?
C44D H44K 0.9600 . ?
C44D H44L 0.9600 . ?
C45D H45J 0.9600 . ?
C45D H45K 0.9600 . ?
C45D H45L 0.9600 . ?
Y1E O1E 2.0423(17) . ?
Y1E O2E 2.0422(19) . ?
Y1E O3E 2.0448(19) . ?
O1E C1E 1.351(3) . ?
O2E C16E 1.357(3) . ?
O3E C31E 1.358(3) . ?
C1E C2E 1.406(4) . ?
C1E C6E 1.424(3) . ?
C2E C3E 1.395(4) . ?
C2E C7E 1.553(4) . ?
C3E H3E 0.9300 . ?
C3E C4E 1.379(4) . ?
C4E C5E 1.384(4) . ?
C4E C11E 1.513(4) . ?
C5E H5E 0.9300 . ?
C5E C6E 1.392(4) . ?
C6E C12E 1.541(4) . ?
C7E C8E 1.531(4) . ?
C7E C9E 1.539(4) . ?
C7E C10E 1.538(4) . ?
C8E H8EA 0.9600 . ?
C8E H8EB 0.9600 . ?
C8E H8EC 0.9600 . ?
C9E H9EA 0.9600 . ?
C9E H9EB 0.9600 . ?
C9E H9EC 0.9600 . ?
C10E H10M 0.9600 . ?
C10E H10N 0.9600 . ?
C10E H10O 0.9600 . ?
C11E H11M 0.9600 . ?
C11E H11N 0.9600 . ?
C11E H11O 0.9600 . ?
C12E C13E 1.538(4) . ?
C12E C14E 1.533(4) . ?
C12E C15E 1.534(4) . ?
C13E H13M 0.9600 . ?
C13E H13N 0.9600 . ?
C13E H13O 0.9600 . ?
C14E H14M 0.9600 . ?
C14E H14N 0.9600 . ?
C14E H14O 0.9600 . ?
C15E H15M 0.9600 . ?
C15E H15N 0.9600 . ?
C15E H15O 0.9600 . ?
C16E C17E 1.410(4) . ?
C16E C21E 1.412(4) . ?
C17E C18E 1.386(4) . ?
C17E C22E 1.541(4) . ?
C18E H18E 0.9300 . ?
C18E C19E 1.385(4) . ?
C19E C20E 1.390(4) . ?
C19E C26E 1.505(4) . ?
C20E H20E 0.9300 . ?
C20E C21E 1.400(4) . ?
C21E C27E 1.533(4) . ?
C22E C23E 1.544(4) . ?
C22E C24E 1.531(4) . ?
C22E C25E 1.542(4) . ?
C23E H23M 0.9600 . ?
C23E H23N 0.9600 . ?
C23E H23O 0.9600 . ?
C24E H24M 0.9600 . ?
C24E H24N 0.9600 . ?
C24E H24O 0.9600 . ?
C25E H25M 0.9600 . ?
C25E H25N 0.9600 . ?
C25E H25O 0.9600 . ?
C26E H26M 0.9600 . ?
C26E H26N 0.9600 . ?
C26E H26O 0.9600 . ?
C27E C28E 1.519(4) . ?
C27E C29E 1.537(4) . ?
C27E C30E 1.541(4) . ?
C28E H28M 0.9600 . ?
C28E H28N 0.9600 . ?
C28E H28O 0.9600 . ?
C29E H29M 0.9600 . ?
C29E H29N 0.9600 . ?
C29E H29O 0.9600 . ?
C30E H30M 0.9600 . ?
C30E H30N 0.9600 . ?
C30E H30O 0.9600 . ?
C31E C32E 1.415(3) . ?
C31E C36E 1.417(4) . ?
C32E C33E 1.396(4) . ?
C32E C37E 1.542(4) . ?
C33E H33E 0.9300 . ?
C33E C34E 1.384(4) . ?
C34E C35E 1.391(4) . ?
C34E C41E 1.518(4) . ?
C35E H35E 0.9300 . ?
C35E C36E 1.395(4) . ?
C36E C42E 1.534(4) . ?
C37E C38E 1.540(4) . ?
C37E C39E 1.533(4) . ?
C37E C40E 1.536(4) . ?
C38E H38M 0.9600 . ?
C38E H38N 0.9600 . ?
C38E H38O 0.9600 . ?
C39E H39M 0.9600 . ?
C39E H39N 0.9600 . ?
C39E H39O 0.9600 . ?
C40E H40M 0.9600 . ?
C40E H40N 0.9600 . ?
C40E H40O 0.9600 . ?
C41E H41M 0.9600 . ?
C41E H41N 0.9600 . ?
C41E H41O 0.9600 . ?
C42E C43E 1.540(4) . ?
C42E C44E 1.537(4) . ?
C42E C45E 1.540(4) . ?
C43E H43M 0.9600 . ?
C43E H43N 0.9600 . ?
C43E H43O 0.9600 . ?
C44E H44M 0.9600 . ?
C44E H44N 0.9600 . ?
C44E H44O 0.9600 . ?
C45E H45M 0.9600 . ?
C45E H45N 0.9600 . ?
C45E H45O 0.9600 . ?

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
O1A Y1A O2A 112.97(7) . . ?
O1A Y1A O3A 114.96(7) . . ?
O2A Y1A O3A 116.31(7) . . ?
C1A O1A Y1A 163.00(17) . . ?
C16A O2A Y1A 159.66(17) . . ?
C31A O3A Y1A 170.35(17) . . ?
O1A C1A C2A 120.4(2) . . ?
O1A C1A C6A 119.0(2) . . ?
C2A C1A C6A 120.6(2) . . ?
C1A C2A C7A 127.7(2) . . ?
C3A C2A C1A 117.7(2) . . ?
C3A C2A C7A 114.6(2) . . ?
C2A C3A H3A 118.5 . . ?
C4A C3A C2A 123.0(3) . . ?
C4A C3A H3A 118.5 . . ?
C3A C4A C5A 118.1(3) . . ?
C3A C4A C11A 120.5(3) . . ?
C5A C4A C11A 121.4(3) . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A C4A 122.3(3) . . ?
C6A C5A H5A 118.8 . . ?
C1A C6A C12A 121.6(2) . . ?
C5A C6A C1A 118.2(2) . . ?
C5A C6A C12A 120.1(2) . . ?
C8A C7A C2A 117.0(2) . . ?
C8A C7A C9A 105.9(2) . . ?
C9A C7A C2A 109.2(2) . . ?
C10A C7A C2A 109.2(2) . . ?
C10A C7A C8A 106.1(2) . . ?
C10A C7A C9A 109.3(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C4A C11A H11A 109.5 . . ?
C4A C11A H11B 109.5 . . ?
C4A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13A C12A C6A 111.9(2) . . ?
C14A C12A C6A 110.2(2) . . ?
C14A C12A C13A 106.4(2) . . ?
C14A C12A C15A 111.0(2) . . ?
C15A C12A C6A 110.3(2) . . ?
C15A C12A C13A 106.9(2) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O2A C16A C17A 119.2(2) . . ?
O2A C16A C21A 119.6(2) . . ?
C17A C16A C21A 121.2(3) . . ?
C16A C17A C22A 121.8(2) . . ?
C18A C17A C16A 118.3(2) . . ?
C18A C17A C22A 119.9(2) . . ?
C17A C18A H18A 118.9 . . ?
C19A C18A C17A 122.2(3) . . ?
C19A C18A H18A 118.9 . . ?
C18A C19A C26A 119.8(3) . . ?
C20A C19A C18A 118.4(3) . . ?
C20A C19A C26A 121.8(3) . . ?
C19A C20A H20A 118.5 . . ?
C19A C20A C21A 123.0(3) . . ?
C21A C20A H20A 118.5 . . ?
C16A C21A C27A 121.8(3) . . ?
C20A C21A C16A 117.0(3) . . ?
C20A C21A C27A 121.3(2) . . ?
C17A C22A C25A 110.5(2) . . ?
C23A C22A C17A 112.4(2) . . ?
C23A C22A C25A 106.2(2) . . ?
C24A C22A C17A 109.8(2) . . ?
C24A C22A C23A 105.4(2) . . ?
C24A C22A C25A 112.5(2) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C19A C26A H26A 109.5 . . ?
C19A C26A H26B 109.5 . . ?
C19A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C21A C27A C28A 112.0(3) . . ?
C21A C27A C29A 110.7(2) . . ?
C21A C27A C30A 110.7(2) . . ?
C29A C27A C28A 107.1(3) . . ?
C29A C27A C30A 109.8(3) . . ?
C30A C27A C28A 106.4(3) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O3A C31A C32A 119.1(2) . . ?
O3A C31A C36A 119.8(2) . . ?
C36A C31A C32A 121.1(3) . . ?
C31A C32A C37A 121.7(3) . . ?
C33A C32A C31A 117.6(3) . . ?
C33A C32A C37A 120.6(2) . . ?
C32A C33A H33A 118.7 . . ?
C34A C33A C32A 122.6(3) . . ?
C34A C33A H33A 118.7 . . ?
C33A C34A C35A 118.1(3) . . ?
C33A C34A C41A 121.5(3) . . ?
C35A C34A C41A 120.4(3) . . ?
C34A C35A H35A 118.6 . . ?
C34A C35A C36A 122.9(3) . . ?
C36A C35A H35A 118.6 . . ?
C31A C36A C42A 121.6(2) . . ?
C35A C36A C31A 117.6(2) . . ?
C35A C36A C42A 120.9(3) . . ?
C32A C37A C38A 112.7(3) . . ?
C32A C37A C39A 109.6(2) . . ?
C32A C37A C40A 111.2(2) . . ?
C38A C37A C39A 106.3(3) . . ?
C38A C37A C40A 106.0(3) . . ?
C40A C37A C39A 110.8(3) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C34A C41A H41A 109.5 . . ?
C34A C41A H41B 109.5 . . ?
C34A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C36A C42A C43A 112.3(2) . . ?
C36A C42A C44A 110.2(2) . . ?
C36A C42A C45A 110.3(2) . . ?
C44A C42A C43A 106.5(2) . . ?
C44A C42A C45A 111.2(2) . . ?
C45A C42A C43A 106.3(2) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O1B Y1B O3B 123.71(7) . . ?
O2B Y1B O1B 117.31(7) . . ?
O2B Y1B O3B 118.97(7) . . ?
C1B O1B Y1B 163.74(17) . . ?
C16B O2B Y1B 157.02(16) . . ?
C31B O3B Y1B 170.57(17) . . ?
O1B C1B C2B 120.3(2) . . ?
O1B C1B C6B 118.9(2) . . ?
C2B C1B C6B 120.9(2) . . ?
C1B C2B C7B 127.4(2) . . ?
C3B C2B C1B 117.4(2) . . ?
C3B C2B C7B 115.2(2) . . ?
C2B C3B H3B 118.5 . . ?
C4B C3B C2B 123.0(3) . . ?
C4B C3B H3B 118.5 . . ?
C3B C4B C5B 117.9(3) . . ?
C3B C4B C11B 121.4(3) . . ?
C5B C4B C11B 120.7(3) . . ?
C4B C5B H5B 118.8 . . ?
C6B C5B C4B 122.3(3) . . ?
C6B C5B H5B 118.8 . . ?
C1B C6B C12B 121.3(2) . . ?
C5B C6B C1B 118.5(2) . . ?
C5B C6B C12B 120.1(2) . . ?
C8B C7B C2B 117.2(2) . . ?
C8B C7B C9B 106.6(2) . . ?
C8B C7B C10B 106.5(2) . . ?
C9B C7B C2B 109.8(2) . . ?
C9B C7B C10B 108.4(2) . . ?
C10B C7B C2B 108.1(2) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C4B C11B H11D 109.5 . . ?
C4B C11B H11E 109.5 . . ?
C4B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13B C12B C6B 112.2(2) . . ?
C14B C12B C6B 109.1(2) . . ?
C14B C12B C13B 107.0(2) . . ?
C14B C12B C15B 111.2(2) . . ?
C15B C12B C6B 110.7(2) . . ?
C15B C12B C13B 106.5(2) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O2B C16B C17B 120.1(2) . . ?
O2B C16B C21B 119.1(2) . . ?
C17B C16B C21B 120.8(3) . . ?
C16B C17B C22B 121.1(2) . . ?
C18B C17B C16B 118.4(2) . . ?
C18B C17B C22B 120.6(2) . . ?
C17B C18B H18B 118.8 . . ?
C19B C18B C17B 122.5(3) . . ?
C19B C18B H18B 118.8 . . ?
C18B C19B C20B 118.3(3) . . ?
C18B C19B C26B 119.9(3) . . ?
C20B C19B C26B 121.7(3) . . ?
C19B C20B H20B 118.9 . . ?
C19B C20B C21B 122.2(2) . . ?
C21B C20B H20B 118.9 . . ?
C16B C21B C27B 122.0(2) . . ?
C20B C21B C16B 117.8(2) . . ?
C20B C21B C27B 120.0(2) . . ?
C23B C22B C17B 111.9(2) . . ?
C23B C22B C24B 106.4(2) . . ?
C23B C22B C25B 106.5(2) . . ?
C24B C22B C17B 108.9(2) . . ?
C24B C22B C25B 112.0(2) . . ?
C25B C22B C17B 111.0(2) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C19B C26B H26D 109.5 . . ?
C19B C26B H26E 109.5 . . ?
C19B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C21B C27B C30B 113.5(2) . . ?
C28B C27B C21B 111.5(2) . . ?
C28B C27B C30B 105.9(2) . . ?
C29B C27B C21B 108.6(2) . . ?
C29B C27B C28B 108.2(3) . . ?
C29B C27B C30B 109.0(3) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O3B C31B C32B 119.5(2) . . ?
O3B C31B C36B 119.3(2) . . ?
C32B C31B C36B 121.2(3) . . ?
C31B C32B C37B 121.7(3) . . ?
C33B C32B C31B 117.4(3) . . ?
C33B C32B C37B 120.9(2) . . ?
C32B C33B H33B 118.5 . . ?
C34B C33B C32B 123.1(3) . . ?
C34B C33B H33B 118.5 . . ?
C33B C34B C35B 118.1(3) . . ?
C33B C34B C41B 121.2(3) . . ?
C35B C34B C41B 120.7(3) . . ?
C34B C35B H35B 118.8 . . ?
C34B C35B C36B 122.4(3) . . ?
C36B C35B H35B 118.8 . . ?
C31B C36B C42B 122.2(2) . . ?
C35B C36B C31B 117.8(2) . . ?
C35B C36B C42B 120.0(2) . . ?
C38B C37B C32B 112.2(3) . . ?
C38B C37B C39B 107.0(2) . . ?
C39B C37B C32B 109.4(2) . . ?
C40B C37B C32B 111.5(2) . . ?
C40B C37B C38B 106.2(2) . . ?
C40B C37B C39B 110.4(3) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C34B C41B H41D 109.5 . . ?
C34B C41B H41E 109.5 . . ?
C34B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C36B C42B C43B 112.4(2) . . ?
C36B C42B C44B 109.4(2) . . ?
C43B C42B C44B 106.3(2) . . ?
C45B C42B C36B 111.3(2) . . ?
C45B C42B C43B 106.3(2) . . ?
C45B C42B C44B 110.9(2) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O1C Y1C O2C 117.20(7) . . ?
O1C Y1C O3C 123.69(7) . . ?
O2C Y1C O3C 119.10(7) . . ?
C1C O1C Y1C 163.92(16) . . ?
C16C O2C Y1C 157.73(16) . . ?
C31C O3C Y1C 170.62(17) . . ?
O1C C1C C2C 120.8(2) . . ?
O1C C1C C6C 118.7(2) . . ?
C2C C1C C6C 120.5(2) . . ?
C1C C2C C7C 127.2(2) . . ?
C3C C2C C1C 117.6(2) . . ?
C3C C2C C7C 115.3(2) . . ?
C2C C3C H3C 118.4 . . ?
C4C C3C C2C 123.2(3) . . ?
C4C C3C H3C 118.4 . . ?
C3C C4C C5C 118.0(2) . . ?
C3C C4C C11C 120.9(3) . . ?
C5C C4C C11C 121.2(3) . . ?
C4C C5C H5C 118.8 . . ?
C6C C5C C4C 122.3(2) . . ?
C6C C5C H5C 118.8 . . ?
C1C C6C C12C 121.3(2) . . ?
C5C C6C C1C 118.5(2) . . ?
C5C C6C C12C 120.2(2) . . ?
C8C C7C C2C 117.1(2) . . ?
C8C C7C C9C 106.3(2) . . ?
C8C C7C C10C 106.7(2) . . ?
C9C C7C C2C 109.7(2) . . ?
C10C C7C C2C 108.5(2) . . ?
C10C C7C C9C 108.2(2) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C4C C11C H11G 109.5 . . ?
C4C C11C H11H 109.5 . . ?
C4C C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C13C C12C C6C 112.1(2) . . ?
C14C C12C C6C 109.2(2) . . ?
C14C C12C C13C 106.6(2) . . ?
C14C C12C C15C 111.4(2) . . ?
C15C C12C C6C 111.0(2) . . ?
C15C C12C C13C 106.4(2) . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12C C15C H15G 109.5 . . ?
C12C C15C H15H 109.5 . . ?
C12C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
O2C C16C C17C 119.6(2) . . ?
O2C C16C C21C 119.2(2) . . ?
C17C C16C C21C 121.2(3) . . ?
C16C C17C C22C 121.4(2) . . ?
C18C C17C C16C 117.8(2) . . ?
C18C C17C C22C 120.7(2) . . ?
C17C C18C H18C 118.7 . . ?
C19C C18C C17C 122.7(3) . . ?
C19C C18C H18C 118.7 . . ?
C18C C19C C26C 119.4(3) . . ?
C20C C19C C18C 118.0(3) . . ?
C20C C19C C26C 122.5(2) . . ?
C19C C20C H20C 118.5 . . ?
C19C C20C C21C 123.0(3) . . ?
C21C C20C H20C 118.5 . . ?
C16C C21C C27C 122.3(2) . . ?
C20C C21C C16C 117.3(2) . . ?
C20C C21C C27C 120.3(2) . . ?
C23C C22C C17C 111.9(2) . . ?
C23C C22C C24C 106.0(2) . . ?
C23C C22C C25C 107.0(2) . . ?
C24C C22C C17C 108.8(2) . . ?
C25C C22C C17C 110.9(2) . . ?
C25C C22C C24C 112.2(2) . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C22C C24C H24G 109.5 . . ?
C22C C24C H24H 109.5 . . ?
C22C C24C H24I 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C22C C25C H25G 109.5 . . ?
C22C C25C H25H 109.5 . . ?
C22C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C19C C26C H26G 109.5 . . ?
C19C C26C H26H 109.5 . . ?
C19C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C21C C27C C28C 111.5(2) . . ?
C21C C27C C30C 113.7(2) . . ?
C28C C27C C30C 105.9(2) . . ?
C29C C27C C21C 108.4(2) . . ?
C29C C27C C28C 107.9(2) . . ?
C29C C27C C30C 109.1(3) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27C C30C H30G 109.5 . . ?
C27C C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
O3C C31C C32C 119.7(2) . . ?
O3C C31C C36C 119.8(2) . . ?
C32C C31C C36C 120.5(2) . . ?
C31C C32C C37C 121.5(2) . . ?
C33C C32C C31C 117.9(2) . . ?
C33C C32C C37C 120.6(2) . . ?
C32C C33C H33C 118.7 . . ?
C34C C33C C32C 122.5(2) . . ?
C34C C33C H33C 118.7 . . ?
C33C C34C C35C 118.5(3) . . ?
C33C C34C C41C 121.2(3) . . ?
C35C C34C C41C 120.3(3) . . ?
C34C C35C H35C 118.9 . . ?
C34C C35C C36C 122.3(3) . . ?
C36C C35C H35C 118.9 . . ?
C31C C36C C42C 121.5(2) . . ?
C35C C36C C31C 118.2(2) . . ?
C35C C36C C42C 120.2(2) . . ?
C32C C37C C39C 109.4(2) . . ?
C38C C37C C32C 112.2(2) . . ?
C38C C37C C39C 106.9(2) . . ?
C38C C37C C40C 106.7(2) . . ?
C40C C37C C32C 111.3(2) . . ?
C40C C37C C39C 110.3(3) . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38H 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C37C C39C H39G 109.5 . . ?
C37C C39C H39H 109.5 . . ?
C37C C39C H39I 109.5 . . ?
H39G C39C H39H 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C37C C40C H40G 109.5 . . ?
C37C C40C H40H 109.5 . . ?
C37C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C34C C41C H41G 109.5 . . ?
C34C C41C H41H 109.5 . . ?
C34C C41C H41I 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
C36C C42C C45C 111.2(2) . . ?
C43C C42C C36C 112.5(2) . . ?
C43C C42C C45C 105.7(2) . . ?
C44C C42C C36C 109.6(2) . . ?
C44C C42C C43C 107.1(2) . . ?
C44C C42C C45C 110.7(2) . . ?
C42C C43C H43G 109.5 . . ?
C42C C43C H43H 109.5 . . ?
C42C C43C H43I 109.5 . . ?
H43G C43C H43H 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C42C C44C H44G 109.5 . . ?
C42C C44C H44H 109.5 . . ?
C42C C44C H44I 109.5 . . ?
H44G C44C H44H 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C42C C45C H45G 109.5 . . ?
C42C C45C H45H 109.5 . . ?
C42C C45C H45I 109.5 . . ?
H45G C45C H45H 109.5 . . ?
H45G C45C H45I 109.5 . . ?
H45H C45C H45I 109.5 . . ?
O1D Y1D O3D 124.58(7) . . ?
O2D Y1D O1D 116.47(8) . . ?
O2D Y1D O3D 118.89(7) . . ?
C1D O1D Y1D 163.32(17) . . ?
C16D O2D Y1D 160.06(16) . . ?
C31D O3D Y1D 170.90(17) . . ?
O1D C1D C2D 120.5(2) . . ?
O1D C1D C6D 119.0(2) . . ?
C2D C1D C6D 120.5(2) . . ?
C1D C2D C7D 127.2(2) . . ?
C3D C2D C1D 117.6(2) . . ?
C3D C2D C7D 115.3(2) . . ?
C2D C3D H3D 118.4 . . ?
C4D C3D C2D 123.2(3) . . ?
C4D C3D H3D 118.4 . . ?
C3D C4D C5D 118.1(3) . . ?
C3D C4D C11D 121.2(3) . . ?
C5D C4D C11D 120.7(3) . . ?
C4D C5D H5D 118.9 . . ?
C4D C5D C6D 122.2(3) . . ?
C6D C5D H5D 118.9 . . ?
C1D C6D C12D 121.6(2) . . ?
C5D C6D C1D 118.4(2) . . ?
C5D C6D C12D 120.0(2) . . ?
C8D C7D C2D 117.3(2) . . ?
C8D C7D C9D 106.4(2) . . ?
C9D C7D C2D 109.1(2) . . ?
C10D C7D C2D 108.9(2) . . ?
C10D C7D C8D 106.6(2) . . ?
C10D C7D C9D 108.3(2) . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C7D C9D H9DA 109.5 . . ?
C7D C9D H9DB 109.5 . . ?
C7D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C7D C10D H10J 109.5 . . ?
C7D C10D H10K 109.5 . . ?
C7D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C4D C11D H11J 109.5 . . ?
C4D C11D H11K 109.5 . . ?
C4D C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C6D C12D C14D 109.2(2) . . ?
C13D C12D C6D 112.6(2) . . ?
C13D C12D C14D 106.7(2) . . ?
C15D C12D C6D 110.6(2) . . ?
C15D C12D C13D 106.7(2) . . ?
C15D C12D C14D 110.9(2) . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C12D C15D H15J 109.5 . . ?
C12D C15D H15K 109.5 . . ?
C12D C15D H15L 109.5 . . ?
H15J C15D H15K 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
O2D C16D C17D 119.7(2) . . ?
O2D C16D C21D 119.5(2) . . ?
C21D C16D C17D 120.9(3) . . ?
C16D C17D C22D 121.3(3) . . ?
C18D C17D C16D 118.1(2) . . ?
C18D C17D C22D 120.7(2) . . ?
C17D C18D H18D 118.7 . . ?
C19D C18D C17D 122.6(3) . . ?
C19D C18D H18D 118.7 . . ?
C18D C19D C20D 117.9(3) . . ?
C18D C19D C26D 120.0(3) . . ?
C20D C19D C26D 122.1(3) . . ?
C19D C20D H20D 118.6 . . ?
C19D C20D C21D 122.9(3) . . ?
C21D C20D H20D 118.6 . . ?
C16D C21D C27D 122.4(3) . . ?
C20D C21D C16D 117.7(3) . . ?
C20D C21D C27D 119.8(2) . . ?
C23D C22D C17D 111.8(2) . . ?
C23D C22D C24D 106.2(2) . . ?
C23D C22D C25D 107.0(2) . . ?
C24D C22D C17D 109.1(2) . . ?
C24D C22D C25D 111.7(2) . . ?
C25D C22D C17D 110.9(2) . . ?
C22D C23D H23J 109.5 . . ?
C22D C23D H23K 109.5 . . ?
C22D C23D H23L 109.5 . . ?
H23J C23D H23K 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C22D C24D H24J 109.5 . . ?
C22D C24D H24K 109.5 . . ?
C22D C24D H24L 109.5 . . ?
H24J C24D H24K 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C22D C25D H25J 109.5 . . ?
C22D C25D H25K 109.5 . . ?
C22D C25D H25L 109.5 . . ?
H25J C25D H25K 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C19D C26D H26J 109.5 . . ?
C19D C26D H26K 109.5 . . ?
C19D C26D H26L 109.5 . . ?
H26J C26D H26K 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C21D C27D C30D 114.1(2) . . ?
C28D C27D C21D 111.4(3) . . ?
C28D C27D C30D 105.6(2) . . ?
C29D C27D C21D 108.5(2) . . ?
C29D C27D C28D 108.4(3) . . ?
C29D C27D C30D 108.6(3) . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28K 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C27D C29D H29J 109.5 . . ?
C27D C29D H29K 109.5 . . ?
C27D C29D H29L 109.5 . . ?
H29J C29D H29K 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?
C27D C30D H30J 109.5 . . ?
C27D C30D H30K 109.5 . . ?
C27D C30D H30L 109.5 . . ?
H30J C30D H30K 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
O3D C31D C32D 119.6(2) . . ?
O3D C31D C36D 119.2(2) . . ?
C36D C31D C32D 121.1(2) . . ?
C31D C32D C37D 121.8(2) . . ?
C33D C32D C31D 117.3(2) . . ?
C33D C32D C37D 120.8(2) . . ?
C32D C33D H33D 118.6 . . ?
C34D C33D C32D 122.7(3) . . ?
C34D C33D H33D 118.6 . . ?
C33D C34D C35D 118.7(3) . . ?
C33D C34D C41D 120.8(3) . . ?
C35D C34D C41D 120.5(3) . . ?
C34D C35D H35D 118.9 . . ?
C34D C35D C36D 122.1(3) . . ?
C36D C35D H35D 118.9 . . ?
C31D C36D C42D 122.0(2) . . ?
C35D C36D C31D 117.8(2) . . ?
C35D C36D C42D 120.2(2) . . ?
C38D C37D C32D 112.4(3) . . ?
C38D C37D C39D 106.9(2) . . ?
C38D C37D C40D 106.2(2) . . ?
C39D C37D C32D 109.3(2) . . ?
C40D C37D C32D 111.5(2) . . ?
C40D C37D C39D 110.4(3) . . ?
C37D C38D H38J 109.5 . . ?
C37D C38D H38K 109.5 . . ?
C37D C38D H38L 109.5 . . ?
H38J C38D H38K 109.5 . . ?
H38J C38D H38L 109.5 . . ?
H38K C38D H38L 109.5 . . ?
C37D C39D H39J 109.5 . . ?
C37D C39D H39K 109.5 . . ?
C37D C39D H39L 109.5 . . ?
H39J C39D H39K 109.5 . . ?
H39J C39D H39L 109.5 . . ?
H39K C39D H39L 109.5 . . ?
C37D C40D H40J 109.5 . . ?
C37D C40D H40K 109.5 . . ?
C37D C40D H40L 109.5 . . ?
H40J C40D H40K 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?
C34D C41D H41J 109.5 . . ?
C34D C41D H41K 109.5 . . ?
C34D C41D H41L 109.5 . . ?
H41J C41D H41K 109.5 . . ?
H41J C41D H41L 109.5 . . ?
H41K C41D H41L 109.5 . . ?
C36D C42D C43D 112.5(2) . . ?
C36D C42D C44D 110.1(2) . . ?
C36D C42D C45D 111.2(2) . . ?
C43D C42D C45D 106.0(2) . . ?
C44D C42D C43D 106.4(2) . . ?
C44D C42D C45D 110.5(2) . . ?
C42D C43D H43J 109.5 . . ?
C42D C43D H43K 109.5 . . ?
C42D C43D H43L 109.5 . . ?
H43J C43D H43K 109.5 . . ?
H43J C43D H43L 109.5 . . ?
H43K C43D H43L 109.5 . . ?
C42D C44D H44J 109.5 . . ?
C42D C44D H44K 109.5 . . ?
C42D C44D H44L 109.5 . . ?
H44J C44D H44K 109.5 . . ?
H44J C44D H44L 109.5 . . ?
H44K C44D H44L 109.5 . . ?
C42D C45D H45J 109.5 . . ?
C42D C45D H45K 109.5 . . ?
C42D C45D H45L 109.5 . . ?
H45J C45D H45K 109.5 . . ?
H45J C45D H45L 109.5 . . ?
H45K C45D H45L 109.5 . . ?
O1E Y1E O3E 114.86(7) . . ?
O2E Y1E O1E 114.15(7) . . ?
O2E Y1E O3E 117.07(7) . . ?
C1E O1E Y1E 162.78(16) . . ?
C16E O2E Y1E 159.24(17) . . ?
C31E O3E Y1E 171.12(16) . . ?
O1E C1E C2E 120.5(2) . . ?
O1E C1E C6E 119.0(2) . . ?
C2E C1E C6E 120.5(2) . . ?
C1E C2E C7E 127.3(2) . . ?
C3E C2E C1E 117.7(2) . . ?
C3E C2E C7E 115.0(2) . . ?
C2E C3E H3E 118.3 . . ?
C4E C3E C2E 123.4(3) . . ?
C4E C3E H3E 118.3 . . ?
C3E C4E C5E 117.6(3) . . ?
C3E C4E C11E 121.2(3) . . ?
C5E C4E C11E 121.2(3) . . ?
C4E C5E H5E 118.6 . . ?
C4E C5E C6E 122.8(3) . . ?
C6E C5E H5E 118.6 . . ?
C1E C6E C12E 122.0(2) . . ?
C5E C6E C1E 117.9(2) . . ?
C5E C6E C12E 120.1(2) . . ?
C8E C7E C2E 117.6(2) . . ?
C8E C7E C9E 105.9(2) . . ?
C8E C7E C10E 106.2(2) . . ?
C9E C7E C2E 109.1(2) . . ?
C10E C7E C2E 108.7(2) . . ?
C10E C7E C9E 109.2(2) . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C7E C9E H9EA 109.5 . . ?
C7E C9E H9EB 109.5 . . ?
C7E C9E H9EC 109.5 . . ?
H9EA C9E H9EB 109.5 . . ?
H9EA C9E H9EC 109.5 . . ?
H9EB C9E H9EC 109.5 . . ?
C7E C10E H10M 109.5 . . ?
C7E C10E H10N 109.5 . . ?
C7E C10E H10O 109.5 . . ?
H10M C10E H10N 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
C4E C11E H11M 109.5 . . ?
C4E C11E H11N 109.5 . . ?
C4E C11E H11O 109.5 . . ?
H11M C11E H11N 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C13E C12E C6E 112.3(2) . . ?
C14E C12E C6E 109.8(2) . . ?
C14E C12E C13E 106.1(2) . . ?
C14E C12E C15E 110.8(2) . . ?
C15E C12E C6E 110.5(2) . . ?
C15E C12E C13E 107.2(2) . . ?
C12E C13E H13M 109.5 . . ?
C12E C13E H13N 109.5 . . ?
C12E C13E H13O 109.5 . . ?
H13M C13E H13N 109.5 . . ?
H13M C13E H13O 109.5 . . ?
H13N C13E H13O 109.5 . . ?
C12E C14E H14M 109.5 . . ?
C12E C14E H14N 109.5 . . ?
C12E C14E H14O 109.5 . . ?
H14M C14E H14N 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
C12E C15E H15M 109.5 . . ?
C12E C15E H15N 109.5 . . ?
C12E C15E H15O 109.5 . . ?
H15M C15E H15N 109.5 . . ?
H15M C15E H15O 109.5 . . ?
H15N C15E H15O 109.5 . . ?
O2E C16E C17E 119.7(2) . . ?
O2E C16E C21E 119.6(2) . . ?
C17E C16E C21E 120.8(3) . . ?
C16E C17E C22E 121.1(3) . . ?
C18E C17E C16E 118.8(2) . . ?
C18E C17E C22E 120.1(2) . . ?
C17E C18E H18E 118.8 . . ?
C19E C18E C17E 122.3(3) . . ?
C19E C18E H18E 118.8 . . ?
C18E C19E C20E 117.9(3) . . ?
C18E C19E C26E 120.3(3) . . ?
C20E C19E C26E 121.8(3) . . ?
C19E C20E H20E 118.5 . . ?
C19E C20E C21E 123.0(3) . . ?
C21E C20E H20E 118.5 . . ?
C16E C21E C27E 121.9(3) . . ?
C20E C21E C16E 117.3(3) . . ?
C20E C21E C27E 120.8(2) . . ?
C17E C22E C23E 112.0(2) . . ?
C17E C22E C25E 110.8(2) . . ?
C24E C22E C17E 110.3(2) . . ?
C24E C22E C23E 105.3(2) . . ?
C24E C22E C25E 112.4(2) . . ?
C25E C22E C23E 106.0(2) . . ?
C22E C23E H23M 109.5 . . ?
C22E C23E H23N 109.5 . . ?
C22E C23E H23O 109.5 . . ?
H23M C23E H23N 109.5 . . ?
H23M C23E H23O 109.5 . . ?
H23N C23E H23O 109.5 . . ?
C22E C24E H24M 109.5 . . ?
C22E C24E H24N 109.5 . . ?
C22E C24E H24O 109.5 . . ?
H24M C24E H24N 109.5 . . ?
H24M C24E H24O 109.5 . . ?
H24N C24E H24O 109.5 . . ?
C22E C25E H25M 109.5 . . ?
C22E C25E H25N 109.5 . . ?
C22E C25E H25O 109.5 . . ?
H25M C25E H25N 109.5 . . ?
H25M C25E H25O 109.5 . . ?
H25N C25E H25O 109.5 . . ?
C19E C26E H26M 109.5 . . ?
C19E C26E H26N 109.5 . . ?
C19E C26E H26O 109.5 . . ?
H26M C26E H26N 109.5 . . ?
H26M C26E H26O 109.5 . . ?
H26N C26E H26O 109.5 . . ?
C21E C27E C29E 110.5(2) . . ?
C21E C27E C30E 110.1(2) . . ?
C28E C27E C21E 112.6(3) . . ?
C28E C27E C29E 107.2(3) . . ?
C28E C27E C30E 106.7(3) . . ?
C29E C27E C30E 109.6(3) . . ?
C27E C28E H28M 109.5 . . ?
C27E C28E H28N 109.5 . . ?
C27E C28E H28O 109.5 . . ?
H28M C28E H28N 109.5 . . ?
H28M C28E H28O 109.5 . . ?
H28N C28E H28O 109.5 . . ?
C27E C29E H29M 109.5 . . ?
C27E C29E H29N 109.5 . . ?
C27E C29E H29O 109.5 . . ?
H29M C29E H29N 109.5 . . ?
H29M C29E H29O 109.5 . . ?
H29N C29E H29O 109.5 . . ?
C27E C30E H30M 109.5 . . ?
C27E C30E H30N 109.5 . . ?
C27E C30E H30O 109.5 . . ?
H30M C30E H30N 109.5 . . ?
H30M C30E H30O 109.5 . . ?
H30N C30E H30O 109.5 . . ?
O3E C31E C32E 119.5(2) . . ?
O3E C31E C36E 119.4(2) . . ?
C32E C31E C36E 121.1(3) . . ?
C31E C32E C37E 121.3(3) . . ?
C33E C32E C31E 117.7(3) . . ?
C33E C32E C37E 120.9(2) . . ?
C32E C33E H33E 118.7 . . ?
C34E C33E C32E 122.6(3) . . ?
C34E C33E H33E 118.7 . . ?
C33E C34E C35E 118.3(3) . . ?
C33E C34E C41E 121.7(3) . . ?
C35E C34E C41E 120.0(3) . . ?
C34E C35E H35E 118.7 . . ?
C34E C35E C36E 122.5(3) . . ?
C36E C35E H35E 118.7 . . ?
C31E C36E C42E 122.0(2) . . ?
C35E C36E C31E 117.6(2) . . ?
C35E C36E C42E 120.4(2) . . ?
C38E C37E C32E 112.1(3) . . ?
C39E C37E C32E 110.1(2) . . ?
C39E C37E C38E 106.8(3) . . ?
C39E C37E C40E 110.5(3) . . ?
C40E C37E C32E 111.0(2) . . ?
C40E C37E C38E 106.2(2) . . ?
C37E C38E H38M 109.5 . . ?
C37E C38E H38N 109.5 . . ?
C37E C38E H38O 109.5 . . ?
H38M C38E H38N 109.5 . . ?
H38M C38E H38O 109.5 . . ?
H38N C38E H38O 109.5 . . ?
C37E C39E H39M 109.5 . . ?
C37E C39E H39N 109.5 . . ?
C37E C39E H39O 109.5 . . ?
H39M C39E H39N 109.5 . . ?
H39M C39E H39O 109.5 . . ?
H39N C39E H39O 109.5 . . ?
C37E C40E H40M 109.5 . . ?
C37E C40E H40N 109.5 . . ?
C37E C40E H40O 109.5 . . ?
H40M C40E H40N 109.5 . . ?
H40M C40E H40O 109.5 . . ?
H40N C40E H40O 109.5 . . ?
C34E C41E H41M 109.5 . . ?
C34E C41E H41N 109.5 . . ?
C34E C41E H41O 109.5 . . ?
H41M C41E H41N 109.5 . . ?
H41M C41E H41O 109.5 . . ?
H41N C41E H41O 109.5 . . ?
C36E C42E C43E 112.4(2) . . ?
C36E C42E C44E 110.2(2) . . ?
C36E C42E C45E 110.3(2) . . ?
C43E C42E C45E 105.8(2) . . ?
C44E C42E C43E 106.5(2) . . ?
C44E C42E C45E 111.5(2) . . ?
C42E C43E H43M 109.5 . . ?
C42E C43E H43N 109.5 . . ?
C42E C43E H43O 109.5 . . ?
H43M C43E H43N 109.5 . . ?
H43M C43E H43O 109.5 . . ?
H43N C43E H43O 109.5 . . ?
C42E C44E H44M 109.5 . . ?
C42E C44E H44N 109.5 . . ?
C42E C44E H44O 109.5 . . ?
H44M C44E H44N 109.5 . . ?
H44M C44E H44O 109.5 . . ?
H44N C44E H44O 109.5 . . ?
C42E C45E H45M 109.5 . . ?
C42E C45E H45N 109.5 . . ?
C42E C45E H45O 109.5 . . ?
H45M C45E H45N 109.5 . . ?
H45M C45E H45O 109.5 . . ?
H45N C45E H45O 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
Y1A O1A C1A C2A 3.6(8) . . . . ?
Y1A O1A C1A C6A -177.3(5) . . . . ?
Y1A O2A C16A C17A 13.9(6) . . . . ?
Y1A O2A C16A C21A -166.2(4) . . . . ?
O1A C1A C2A C3A -179.1(2) . . . . ?
O1A C1A C2A C7A 1.7(4) . . . . ?
O1A C1A C6A C5A 177.9(2) . . . . ?
O1A C1A C6A C12A -2.7(4) . . . . ?
O2A C16A C17A C18A -179.8(2) . . . . ?
O2A C16A C17A C22A -0.5(4) . . . . ?
O2A C16A C21A C20A 179.4(2) . . . . ?
O2A C16A C21A C27A -1.3(4) . . . . ?
O3A C31A C32A C33A 175.0(2) . . . . ?
O3A C31A C32A C37A -6.0(4) . . . . ?
O3A C31A C36A C35A -174.9(2) . . . . ?
O3A C31A C36A C42A 5.1(4) . . . . ?
C1A C2A C3A C4A 0.1(4) . . . . ?
C1A C2A C7A C8A -5.5(4) . . . . ?
C1A C2A C7A C9A -125.7(3) . . . . ?
C1A C2A C7A C10A 114.9(3) . . . . ?
C1A C6A C12A C13A -178.0(2) . . . . ?
C1A C6A C12A C14A -59.8(3) . . . . ?
C1A C6A C12A C15A 63.1(3) . . . . ?
C2A C1A C6A C5A -3.0(4) . . . . ?
C2A C1A C6A C12A 176.4(3) . . . . ?
C2A C3A C4A C5A -0.9(5) . . . . ?
C2A C3A C4A C11A 179.0(3) . . . . ?
C3A C2A C7A C8A 175.2(3) . . . . ?
C3A C2A C7A C9A 55.0(3) . . . . ?
C3A C2A C7A C10A -64.4(3) . . . . ?
C3A C4A C5A C6A -0.4(5) . . . . ?
C4A C5A C6A C1A 2.3(4) . . . . ?
C4A C5A C6A C12A -177.1(3) . . . . ?
C5A C6A C12A C13A 1.4(4) . . . . ?
C5A C6A C12A C14A 119.6(3) . . . . ?
C5A C6A C12A C15A -117.5(3) . . . . ?
C6A C1A C2A C3A 1.8(4) . . . . ?
C6A C1A C2A C7A -177.4(3) . . . . ?
C7A C2A C3A C4A 179.5(3) . . . . ?
C11A C4A C5A C6A 179.7(3) . . . . ?
C16A C17A C18A C19A 0.1(4) . . . . ?
C16A C17A C22A C23A 178.0(2) . . . . ?
C16A C17A C22A C24A -65.0(3) . . . . ?
C16A C17A C22A C25A 59.5(3) . . . . ?
C16A C21A C27A C28A 178.1(3) . . . . ?
C16A C21A C27A C29A -62.4(3) . . . . ?
C16A C21A C27A C30A 59.6(4) . . . . ?
C17A C16A C21A C20A -0.6(4) . . . . ?
C17A C16A C21A C27A 178.6(2) . . . . ?
C17A C18A C19A C20A -0.1(4) . . . . ?
C17A C18A C19A C26A 179.4(3) . . . . ?
C18A C17A C22A C23A -2.8(4) . . . . ?
C18A C17A C22A C24A 114.2(3) . . . . ?
C18A C17A C22A C25A -121.2(3) . . . . ?
C18A C19A C20A C21A -0.3(4) . . . . ?
C19A C20A C21A C16A 0.6(4) . . . . ?
C19A C20A C21A C27A -178.6(3) . . . . ?
C20A C21A C27A C28A -2.6(4) . . . . ?
C20A C21A C27A C29A 116.9(3) . . . . ?
C20A C21A C27A C30A -121.2(3) . . . . ?
C21A C16A C17A C18A 0.3(4) . . . . ?
C21A C16A C17A C22A 179.5(2) . . . . ?
C22A C17A C18A C19A -179.2(2) . . . . ?
C26A C19A C20A C21A -179.7(3) . . . . ?
C31A C32A C33A C34A 0.9(4) . . . . ?
C31A C32A C37A C38A -175.9(3) . . . . ?
C31A C32A C37A C39A -57.7(3) . . . . ?
C31A C32A C37A C40A 65.2(3) . . . . ?
C31A C36A C42A C43A 175.7(3) . . . . ?
C31A C36A C42A C44A -65.8(3) . . . . ?
C31A C36A C42A C45A 57.4(3) . . . . ?
C32A C31A C36A C35A 4.4(4) . . . . ?
C32A C31A C36A C42A -175.5(2) . . . . ?
C32A C33A C34A C35A 2.4(4) . . . . ?
C32A C33A C34A C41A -178.8(3) . . . . ?
C33A C32A C37A C38A 3.2(4) . . . . ?
C33A C32A C37A C39A 121.4(3) . . . . ?
C33A C32A C37A C40A -115.8(3) . . . . ?
C33A C34A C35A C36A -2.3(4) . . . . ?
C34A C35A C36A C31A -1.0(4) . . . . ?
C34A C35A C36A C42A 178.9(3) . . . . ?
C35A C36A C42A C43A -4.3(4) . . . . ?
C35A C36A C42A C44A 114.3(3) . . . . ?
C35A C36A C42A C45A -122.6(3) . . . . ?
C36A C31A C32A C33A -4.4(4) . . . . ?
C36A C31A C32A C37A 174.7(2) . . . . ?
C37A C32A C33A C34A -178.2(3) . . . . ?
C41A C34A C35A C36A 178.9(3) . . . . ?
Y1B O1B C1B C2B 26.4(8) . . . . ?
Y1B O1B C1B C6B -154.3(5) . . . . ?
Y1B O2B C16B C17B 108.1(4) . . . . ?
Y1B O2B C16B C21B -71.6(5) . . . . ?
O1B C1B C2B C3B 178.0(2) . . . . ?
O1B C1B C2B C7B -2.1(4) . . . . ?
O1B C1B C6B C5B -178.8(2) . . . . ?
O1B C1B C6B C12B -0.5(4) . . . . ?
O2B C16B C17B C18B 178.7(2) . . . . ?
O2B C16B C17B C22B -3.0(4) . . . . ?
O2B C16B C21B C20B -178.9(2) . . . . ?
O2B C16B C21B C27B -2.1(4) . . . . ?
O3B C31B C32B C33B 175.7(2) . . . . ?
O3B C31B C32B C37B -5.6(4) . . . . ?
O3B C31B C36B C35B -175.9(2) . . . . ?
O3B C31B C36B C42B 2.6(4) . . . . ?
C1B C2B C3B C4B 1.4(4) . . . . ?
C1B C2B C7B C8B -3.8(4) . . . . ?
C1B C2B C7B C9B 117.9(3) . . . . ?
C1B C2B C7B C10B -124.1(3) . . . . ?
C1B C6B C12B C13B 177.3(2) . . . . ?
C1B C6B C12B C14B -64.3(3) . . . . ?
C1B C6B C12B C15B 58.4(3) . . . . ?
C2B C1B C6B C5B 0.4(4) . . . . ?
C2B C1B C6B C12B 178.7(3) . . . . ?
C2B C3B C4B C5B -0.6(5) . . . . ?
C2B C3B C4B C11B 179.8(3) . . . . ?
C3B C2B C7B C8B 176.2(2) . . . . ?
C3B C2B C7B C9B -62.1(3) . . . . ?
C3B C2B C7B C10B 55.9(3) . . . . ?
C3B C4B C5B C6B -0.3(5) . . . . ?
C4B C5B C6B C1B 0.4(4) . . . . ?
C4B C5B C6B C12B -177.9(3) . . . . ?
C5B C6B C12B C13B -4.4(4) . . . . ?
C5B C6B C12B C14B 114.0(3) . . . . ?
C5B C6B C12B C15B -123.3(3) . . . . ?
C6B C1B C2B C3B -1.3(4) . . . . ?
C6B C1B C2B C7B 178.7(3) . . . . ?
C7B C2B C3B C4B -178.6(3) . . . . ?
C11B C4B C5B C6B 179.2(3) . . . . ?
C16B C17B C18B C19B 0.4(4) . . . . ?
C16B C17B C22B C23B 177.5(2) . . . . ?
C16B C17B C22B C24B -65.1(3) . . . . ?
C16B C17B C22B C25B 58.7(3) . . . . ?
C16B C21B C27B C28B 162.8(2) . . . . ?
C16B C21B C27B C29B -78.0(3) . . . . ?
C16B C21B C27B C30B 43.4(3) . . . . ?
C17B C16B C21B C20B 1.5(4) . . . . ?
C17B C16B C21B C27B 178.2(2) . . . . ?
C17B C18B C19B C20B 0.9(4) . . . . ?
C17B C18B C19B C26B 178.7(2) . . . . ?
C18B C17B C22B C23B -4.3(3) . . . . ?
C18B C17B C22B C24B 113.1(3) . . . . ?
C18B C17B C22B C25B -123.1(3) . . . . ?
C18B C19B C20B C21B -1.1(4) . . . . ?
C19B C20B C21B C16B -0.1(4) . . . . ?
C19B C20B C21B C27B -176.9(2) . . . . ?
C20B C21B C27B C28B -20.5(3) . . . . ?
C20B C21B C27B C29B 98.7(3) . . . . ?
C20B C21B C27B C30B -139.9(3) . . . . ?
C21B C16B C17B C18B -1.6(4) . . . . ?
C21B C16B C17B C22B 176.6(2) . . . . ?
C22B C17B C18B C19B -177.8(2) . . . . ?
C26B C19B C20B C21B -178.8(2) . . . . ?
C31B C32B C33B C34B 1.1(4) . . . . ?
C31B C32B C37B C38B -177.4(3) . . . . ?
C31B C32B C37B C39B -58.8(3) . . . . ?
C31B C32B C37B C40B 63.6(3) . . . . ?
C31B C36B C42B C43B 176.1(3) . . . . ?
C31B C36B C42B C44B -66.0(3) . . . . ?
C31B C36B C42B C45B 56.9(3) . . . . ?
C32B C31B C36B C35B 3.3(4) . . . . ?
C32B C31B C36B C42B -178.3(2) . . . . ?
C32B C33B C34B C35B 1.4(4) . . . . ?
C32B C33B C34B C41B 179.8(3) . . . . ?
C33B C32B C37B C38B 1.3(4) . . . . ?
C33B C32B C37B C39B 119.8(3) . . . . ?
C33B C32B C37B C40B -117.7(3) . . . . ?
C33B C34B C35B C36B -1.5(4) . . . . ?
C34B C35B C36B C31B -0.7(4) . . . . ?
C34B C35B C36B C42B -179.2(3) . . . . ?
C35B C36B C42B C43B -5.6(4) . . . . ?
C35B C36B C42B C44B 112.3(3) . . . . ?
C35B C36B C42B C45B -124.8(3) . . . . ?
C36B C31B C32B C33B -3.4(4) . . . . ?
C36B C31B C32B C37B 175.3(2) . . . . ?
C37B C32B C33B C34B -177.6(3) . . . . ?
C41B C34B C35B C36B -180.0(3) . . . . ?
Y1C O1C C1C C2C 25.3(8) . . . . ?
Y1C O1C C1C C6C -154.7(5) . . . . ?
Y1C O2C C16C C17C 108.1(4) . . . . ?
Y1C O2C C16C C21C -71.3(5) . . . . ?
O1C C1C C2C C3C 178.9(2) . . . . ?
O1C C1C C2C C7C -0.8(4) . . . . ?
O1C C1C C6C C5C -180.0(2) . . . . ?
O1C C1C C6C C12C -1.5(4) . . . . ?
O2C C16C C17C C18C 179.0(2) . . . . ?
O2C C16C C17C C22C -3.1(4) . . . . ?
O2C C16C C21C C20C -179.0(2) . . . . ?
O2C C16C C21C C27C -2.4(4) . . . . ?
O3C C31C C32C C33C 175.0(2) . . . . ?
O3C C31C C32C C37C -6.8(4) . . . . ?
O3C C31C C36C C35C -175.5(2) . . . . ?
O3C C31C C36C C42C 3.6(4) . . . . ?
C1C C2C C3C C4C 1.1(4) . . . . ?
C1C C2C C7C C8C -5.2(4) . . . . ?
C1C C2C C7C C9C 116.1(3) . . . . ?
C1C C2C C7C C10C -125.9(3) . . . . ?
C1C C6C C12C C13C 178.1(2) . . . . ?
C1C C6C C12C C14C -64.1(3) . . . . ?
C1C C6C C12C C15C 59.2(3) . . . . ?
C2C C1C C6C C5C 0.0(4) . . . . ?
C2C C1C C6C C12C 178.5(3) . . . . ?
C2C C3C C4C C5C 0.1(5) . . . . ?
C2C C3C C4C C11C 179.6(3) . . . . ?
C3C C2C C7C C8C 175.1(2) . . . . ?
C3C C2C C7C C9C -63.7(3) . . . . ?
C3C C2C C7C C10C 54.3(3) . . . . ?
C3C C4C C5C C6C -1.3(5) . . . . ?
C4C C5C C6C C1C 1.2(4) . . . . ?
C4C C5C C6C C12C -177.3(3) . . . . ?
C5C C6C C12C C13C -3.5(4) . . . . ?
C5C C6C C12C C14C 114.4(3) . . . . ?
C5C C6C C12C C15C -122.4(3) . . . . ?
C6C C1C C2C C3C -1.1(4) . . . . ?
C6C C1C C2C C7C 179.2(2) . . . . ?
C7C C2C C3C C4C -179.2(3) . . . . ?
C11C C4C C5C C6C 179.3(3) . . . . ?
C16C C17C C18C C19C 0.2(4) . . . . ?
C16C C17C C22C C23C 178.2(2) . . . . ?
C16C C17C C22C C24C -65.0(3) . . . . ?
C16C C17C C22C C25C 58.8(3) . . . . ?
C16C C21C C27C C28C 162.2(2) . . . . ?
C16C C21C C27C C29C -79.1(3) . . . . ?
C16C C21C C27C C30C 42.5(3) . . . . ?
C17C C16C C21C C20C 1.6(4) . . . . ?
C17C C16C C21C C27C 178.2(2) . . . . ?
C17C C18C C19C C20C 1.1(4) . . . . ?
C17C C18C C19C C26C 178.7(2) . . . . ?
C18C C17C C22C C23C -3.9(3) . . . . ?
C18C C17C C22C C24C 112.8(3) . . . . ?
C18C C17C C22C C25C -123.3(3) . . . . ?
C18C C19C C20C C21C -1.1(4) . . . . ?
C19C C20C C21C C16C -0.2(4) . . . . ?
C19C C20C C21C C27C -176.8(2) . . . . ?
C20C C21C C27C C28C -21.4(3) . . . . ?
C20C C21C C27C C29C 97.3(3) . . . . ?
C20C C21C C27C C30C -141.1(3) . . . . ?
C21C C16C C17C C18C -1.6(4) . . . . ?
C21C C16C C17C C22C 176.3(2) . . . . ?
C22C C17C C18C C19C -177.7(2) . . . . ?
C26C C19C C20C C21C -178.7(2) . . . . ?
C31C C32C C33C C34C 1.3(4) . . . . ?
C31C C32C C37C C38C -176.3(2) . . . . ?
C31C C32C C37C C39C -57.8(3) . . . . ?
C31C C32C C37C C40C 64.3(3) . . . . ?
C31C C36C C42C C43C 175.2(2) . . . . ?
C31C C36C C42C C44C -65.9(3) . . . . ?
C31C C36C C42C C45C 56.8(3) . . . . ?
C32C C31C C36C C35C 3.0(4) . . . . ?
C32C C31C C36C C42C -177.9(2) . . . . ?
C32C C33C C34C C35C 1.5(4) . . . . ?
C32C C33C C34C C41C -179.2(3) . . . . ?
C33C C32C C37C C38C 1.9(4) . . . . ?
C33C C32C C37C C39C 120.3(3) . . . . ?
C33C C32C C37C C40C -117.6(3) . . . . ?
C33C C34C C35C C36C -2.1(4) . . . . ?
C34C C35C C36C C31C -0.1(4) . . . . ?
C34C C35C C36C C42C -179.3(2) . . . . ?
C35C C36C C42C C43C -5.7(4) . . . . ?
C35C C36C C42C C44C 113.3(3) . . . . ?
C35C C36C C42C C45C -124.0(3) . . . . ?
C36C C31C C32C C33C -3.5(4) . . . . ?
C36C C31C C32C C37C 174.7(2) . . . . ?
C37C C32C C33C C34C -176.9(2) . . . . ?
C41C C34C C35C C36C 178.6(3) . . . . ?
Y1D O1D C1D C2D -29.5(8) . . . . ?
Y1D O1D C1D C6D 150.2(5) . . . . ?
Y1D O2D C16D C17D -107.4(5) . . . . ?
Y1D O2D C16D C21D 72.9(6) . . . . ?
O1D C1D C2D C3D 179.8(2) . . . . ?
O1D C1D C2D C7D -1.2(4) . . . . ?
O1D C1D C6D C5D -178.6(3) . . . . ?
O1D C1D C6D C12D 3.0(4) . . . . ?
O2D C16D C17D C18D -177.2(2) . . . . ?
O2D C16D C17D C22D 3.6(4) . . . . ?
O2D C16D C21D C20D 177.5(2) . . . . ?
O2D C16D C21D C27D 1.2(4) . . . . ?
O3D C31D C32D C33D -175.1(2) . . . . ?
O3D C31D C32D C37D 5.7(4) . . . . ?
O3D C31D C36D C35D 175.8(2) . . . . ?
O3D C31D C36D C42D -2.8(4) . . . . ?
C1D C2D C3D C4D -1.4(4) . . . . ?
C1D C2D C7D C8D 7.7(4) . . . . ?
C1D C2D C7D C9D -113.2(3) . . . . ?
C1D C2D C7D C10D 128.9(3) . . . . ?
C1D C6D C12D C13D -179.7(2) . . . . ?
C1D C6D C12D C14D 62.0(3) . . . . ?
C1D C6D C12D C15D -60.4(3) . . . . ?
C2D C1D C6D C5D 1.1(4) . . . . ?
C2D C1D C6D C12D -177.4(3) . . . . ?
C2D C3D C4D C5D 1.5(5) . . . . ?
C2D C3D C4D C11D -178.6(3) . . . . ?
C3D C2D C7D C8D -173.2(2) . . . . ?
C3D C2D C7D C9D 65.9(3) . . . . ?
C3D C2D C7D C10D -52.1(3) . . . . ?
C3D C4D C5D C6D -0.2(5) . . . . ?
C4D C5D C6D C1D -1.0(4) . . . . ?
C4D C5D C6D C12D 177.4(3) . . . . ?
C5D C6D C12D C13D 1.9(4) . . . . ?
C5D C6D C12D C14D -116.4(3) . . . . ?
C5D C6D C12D C15D 121.2(3) . . . . ?
C6D C1D C2D C3D 0.1(4) . . . . ?
C6D C1D C2D C7D 179.1(3) . . . . ?
C7D C2D C3D C4D 179.4(3) . . . . ?
C11D C4D C5D C6D 179.8(3) . . . . ?
C16D C17D C18D C19D -1.0(4) . . . . ?
C16D C17D C22D C23D -179.1(2) . . . . ?
C16D C17D C22D C24D 63.8(3) . . . . ?
C16D C17D C22D C25D -59.7(3) . . . . ?
C16D C21D C27D C28D -159.9(3) . . . . ?
C16D C21D C27D C29D 80.8(3) . . . . ?
C16D C21D C27D C30D -40.5(4) . . . . ?
C17D C16D C21D C20D -2.2(4) . . . . ?
C17D C16D C21D C27D -178.5(2) . . . . ?
C17D C18D C19D C20D -0.7(4) . . . . ?
C17D C18D C19D C26D -179.6(3) . . . . ?
C18D C17D C22D C23D 1.8(4) . . . . ?
C18D C17D C22D C24D -115.4(3) . . . . ?
C18D C17D C22D C25D 121.2(3) . . . . ?
C18D C19D C20D C21D 1.1(4) . . . . ?
C19D C20D C21D C16D 0.4(4) . . . . ?
C19D C20D C21D C27D 176.8(3) . . . . ?
C20D C21D C27D C28D 23.8(4) . . . . ?
C20D C21D C27D C29D -95.5(3) . . . . ?
C20D C21D C27D C30D 143.2(3) . . . . ?
C21D C16D C17D C18D 2.5(4) . . . . ?
C21D C16D C17D C22D -176.7(2) . . . . ?
C22D C17D C18D C19D 178.2(2) . . . . ?
C26D C19D C20D C21D 179.9(3) . . . . ?
C31D C32D C33D C34D -2.2(4) . . . . ?
C31D C32D C37D C38D 177.0(2) . . . . ?
C31D C32D C37D C39D 58.5(3) . . . . ?
C31D C32D C37D C40D -63.8(3) . . . . ?
C31D C36D C42D C43D -176.4(2) . . . . ?
C31D C36D C42D C44D 65.1(3) . . . . ?
C31D C36D C42D C45D -57.7(3) . . . . ?
C32D C31D C36D C35D -4.3(4) . . . . ?
C32D C31D C36D C42D 177.2(2) . . . . ?
C32D C33D C34D C35D -1.3(4) . . . . ?
C32D C33D C34D C41D 179.4(3) . . . . ?
C33D C32D C37D C38D -2.2(4) . . . . ?
C33D C32D C37D C39D -120.7(3) . . . . ?
C33D C32D C37D C40D 117.0(3) . . . . ?
C33D C34D C35D C36D 2.1(4) . . . . ?
C34D C35D C36D C31D 0.7(4) . . . . ?
C34D C35D C36D C42D 179.3(3) . . . . ?
C35D C36D C42D C43D 5.1(4) . . . . ?
C35D C36D C42D C44D -113.4(3) . . . . ?
C35D C36D C42D C45D 123.8(3) . . . . ?
C36D C31D C32D C33D 5.0(4) . . . . ?
C36D C31D C32D C37D -174.2(2) . . . . ?
C37D C32D C33D C34D 177.0(3) . . . . ?
C41D C34D C35D C36D -178.6(3) . . . . ?
Y1E O1E C1E C2E 0.6(8) . . . . ?
Y1E O2E C16E C17E 13.8(6) . . . . ?
Y1E O2E C16E C21E -166.0(3) . . . . ?
O1E C1E C2E C3E 179.4(2) . . . . ?
O1E C1E C2E C7E -0.6(4) . . . . ?
O1E C1E C6E C5E 179.6(2) . . . . ?
O1E C1E C6E C12E -0.5(4) . . . . ?
O2E C16E C17E C18E -178.4(2) . . . . ?
O2E C16E C17E C22E 0.5(4) . . . . ?
O2E C16E C21E C20E 178.1(2) . . . . ?
O2E C16E C21E C27E -1.8(4) . . . . ?
O3E C31E C32E C33E 175.7(2) . . . . ?
O3E C31E C32E C37E -6.0(4) . . . . ?
O3E C31E C36E C35E -175.7(2) . . . . ?
O3E C31E C36E C42E 4.1(4) . . . . ?
C1E C2E C3E C4E 0.4(4) . . . . ?
C1E C2E C7E C8E -2.2(4) . . . . ?
C1E C2E C7E C9E 118.2(3) . . . . ?
C1E C2E C7E C10E -122.8(3) . . . . ?
C1E C6E C12E C13E -179.1(2) . . . . ?
C1E C6E C12E C14E -61.2(3) . . . . ?
C1E C6E C12E C15E 61.3(3) . . . . ?
C2E C1E C6E C5E -1.8(4) . . . . ?
C2E C1E C6E C12E 178.1(3) . . . . ?
C2E C3E C4E C5E -0.6(5) . . . . ?
C2E C3E C4E C11E 179.5(3) . . . . ?
C3E C2E C7E C8E 177.7(2) . . . . ?
C3E C2E C7E C9E -61.8(3) . . . . ?
C3E C2E C7E C10E 57.2(3) . . . . ?
C3E C4E C5E C6E -0.5(5) . . . . ?
C4E C5E C6E C1E 1.6(4) . . . . ?
C4E C5E C6E C12E -178.3(3) . . . . ?
C5E C6E C12E C13E 0.8(4) . . . . ?
C5E C6E C12E C14E 118.6(3) . . . . ?
C5E C6E C12E C15E -118.8(3) . . . . ?
C6E C1E C2E C3E 0.8(4) . . . . ?
C6E C1E C2E C7E -179.2(3) . . . . ?
C7E C2E C3E C4E -179.6(3) . . . . ?
C11E C4E C5E C6E 179.4(3) . . . . ?
C16E C17E C18E C19E -0.2(4) . . . . ?
C16E C17E C22E C23E 177.7(2) . . . . ?
C16E C17E C22E C24E -65.5(3) . . . . ?
C16E C17E C22E C25E 59.5(3) . . . . ?
C16E C21E C27E C28E 179.2(3) . . . . ?
C16E C21E C27E C29E -60.9(3) . . . . ?
C16E C21E C27E C30E 60.3(4) . . . . ?
C17E C16E C21E C20E -1.7(4) . . . . ?
C17E C16E C21E C27E 178.4(2) . . . . ?
C17E C18E C19E C20E -0.6(4) . . . . ?
C17E C18E C19E C26E 178.5(3) . . . . ?
C18E C17E C22E C23E -3.4(4) . . . . ?
C18E C17E C22E C24E 113.4(3) . . . . ?
C18E C17E C22E C25E -121.6(3) . . . . ?
C18E C19E C20E C21E 0.2(4) . . . . ?
C19E C20E C21E C16E 0.9(4) . . . . ?
C19E C20E C21E C27E -179.2(3) . . . . ?
C20E C21E C27E C28E -0.7(4) . . . . ?
C20E C21E C27E C29E 119.1(3) . . . . ?
C20E C21E C27E C30E -119.6(3) . . . . ?
C21E C16E C17E C18E 1.4(4) . . . . ?
C21E C16E C17E C22E -179.7(2) . . . . ?
C22E C17E C18E C19E -179.1(2) . . . . ?
C26E C19E C20E C21E -178.9(3) . . . . ?
C31E C32E C33E C34E 0.8(4) . . . . ?
C31E C32E C37E C38E -176.7(3) . . . . ?
C31E C32E C37E C39E -57.9(3) . . . . ?
C31E C32E C37E C40E 64.8(3) . . . . ?
C31E C36E C42E C43E 175.5(2) . . . . ?
C31E C36E C42E C44E -65.9(3) . . . . ?
C31E C36E C42E C45E 57.7(3) . . . . ?
C32E C31E C36E C35E 3.1(4) . . . . ?
C32E C31E C36E C42E -177.1(2) . . . . ?
C32E C33E C34E C35E 1.5(4) . . . . ?
C32E C33E C34E C41E -179.8(3) . . . . ?
C33E C32E C37E C38E 1.5(4) . . . . ?
C33E C32E C37E C39E 120.3(3) . . . . ?
C33E C32E C37E C40E -117.0(3) . . . . ?
C33E C34E C35E C36E -1.5(4) . . . . ?
C34E C35E C36E C31E -0.8(4) . . . . ?
C34E C35E C36E C42E 179.4(2) . . . . ?
C35E C36E C42E C43E -4.7(4) . . . . ?
C35E C36E C42E C44E 113.9(3) . . . . ?
C35E C36E C42E C45E -122.5(3) . . . . ?
C36E C31E C32E C33E -3.2(4) . . . . ?
C36E C31E C32E C37E 175.1(2) . . . . ?
C37E C32E C33E C34E -177.5(3) . . . . ?
C41E C34E C35E C36E 179.8(3) . . . . ?

_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_x85782_140k_0m
_database_code_depnum_ccdc_archive 'CCDC 1875489'
loop_
_audit_author_name
_audit_author_address
'Mairi F. Haddow'
;Heriot-Watt University
United Kingdom
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 O3 Y'
_chemical_formula_sum            'C45 H69 O3 Y'
_chemical_formula_weight         746.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7054(5)
_cell_length_b                   25.1144(12)
_cell_length_c                   17.7491(9)
_cell_angle_alpha                92.271(3)
_cell_angle_beta                 91.056(3)
_cell_angle_gamma                98.699(3)
_cell_volume                     4271.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0646 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.9036. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            90811
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.270
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15134
_reflns_number_total             24901
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         24901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.032
_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)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18B(H18B), C20B(H20B), C3B(H3B), C33B(H33B), C35B(H35B), C18A(H18A),
 C33A(H33A), C5A(H5A), C35A(H35A), C3A(H3A), C20A(H20A), C5B(H5B)
2.b Idealised Me refined as rotating group:
 C8B(H8BA,H8BB,H8BC), C24B(H24A,H24B,H24C), C45B(H45A,H45B,H45C), C44B(H44A,
 H44B,H44C), C26B(H26A,H26B,H26C), C15B(H15A,H15B,H15C), C43B(H43A,H43B,H43C),
 C9B(H9BA,H9BB,H9BC), C13B(H13A,H13B,H13C), C23B(H23A,H23B,H23C), C25B(H25A,
 H25B,H25C), C40B(H40A,H40B,H40C), C14B(H14A,H14B,H14C), C39B(H39A,H39B,H39C),
 C41B(H41A,H41B,H41C), C29B(H29A,H29B,H29C), C11B(H11A,H11B,H11C), C38B(H38A,
 H38B,H38C), C30B(H30A,H30B,H30C), C28B(H28A,H28B,H28C), C8A(H8AA,H8AB,H8AC),
 C24A(H24D,H24E,H24F), C44A(H44D,H44E,H44F), C15A(H15D,H15E,H15F), C10A(H10D,
 H10E,H10F), C45A(H45D,H45E,H45F), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F),
 C14A(H14D,H14E,H14F), C9A(H9AA,H9AB,H9AC), C23A(H23D,H23E,H23F), C39A(H39D,
 H39E,H39F), C43A(H43D,H43E,H43F), C41A(H41D,H41E,H41F), C40A(H40D,H40E,H40F),
 C13A(H13D,H13E,H13F), C30A(H30D,H30E,H30F), C38A(H38D,H38E,H38F), C11A(H11D,
 H11E,H11F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C10B(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Y1B Y 0.16325(2) 0.32264(2) 0.02807(2) 0.02337(6) Uani 1 1 d . . . . .
O3B O 0.23683(15) 0.37213(6) 0.11896(8) 0.0225(3) Uani 1 1 d . . . . .
O1B O 0.20412(14) 0.24540(6) 0.02968(8) 0.0213(3) Uani 1 1 d . . . . .
O2B O 0.17460(15) 0.35509(6) -0.07527(8) 0.0231(3) Uani 1 1 d . . . . .
C31B C 0.2661(2) 0.40135(8) 0.18512(12) 0.0199(5) Uani 1 1 d . . . . .
C32B C 0.1800(2) 0.44021(9) 0.20648(13) 0.0236(5) Uani 1 1 d . . . . .
C36B C 0.3793(2) 0.39266(9) 0.23176(12) 0.0223(5) Uani 1 1 d . . . . .
C2B C 0.0875(2) 0.16548(8) 0.08399(12) 0.0197(5) Uani 1 1 d . . . . .
C17B C 0.0153(2) 0.34453(8) -0.18139(12) 0.0183(4) Uani 1 1 d . . . . .
C16B C 0.1484(2) 0.36407(8) -0.14886(12) 0.0189(5) Uani 1 1 d . . . . .
C42B C 0.4790(2) 0.35336(9) 0.20720(13) 0.0256(5) Uani 1 1 d . . . . .
C12B C 0.4229(2) 0.19181(9) -0.03328(12) 0.0234(5) Uani 1 1 d . . . . .
C6B C 0.3042(2) 0.16416(8) 0.01416(12) 0.0194(5) Uani 1 1 d . . . . .
C21B C 0.2535(2) 0.39272(8) -0.19172(12) 0.0209(5) Uani 1 1 d . . . . .
C1B C 0.1981(2) 0.19226(8) 0.04301(11) 0.0183(4) Uani 1 1 d . . . . .
C8B C -0.0369(2) 0.25011(9) 0.11122(13) 0.0267(5) Uani 1 1 d . . . . .
H8BA H 0.0466 0.2697 0.1345 0.040 Uiso 1 1 calc GR . . . .
H8BB H -0.1167 0.2603 0.1359 0.040 Uiso 1 1 calc GR . . . .
H8BC H -0.0408 0.2582 0.0589 0.040 Uiso 1 1 calc GR . . . .
C19B C 0.0930(2) 0.38102(9) -0.30103(13) 0.0253(5) Uani 1 1 d . . . . .
C18B C -0.0083(2) 0.35362(8) -0.25702(12) 0.0234(5) Uani 1 1 d . . . . .
H18B H -0.0954 0.3408 -0.2789 0.028 Uiso 1 1 calc R . . . .
C7B C -0.0368(2) 0.18938(9) 0.11816(12) 0.0235(5) Uani 1 1 d . . . . .
C20B C 0.2215(2) 0.40003(9) -0.26759(13) 0.0257(5) Uani 1 1 d . . . . .
H20B H 0.2900 0.4186 -0.2968 0.031 Uiso 1 1 calc R . . . .
C24B C -0.0583(2) 0.25947(9) -0.11244(13) 0.0300(5) Uani 1 1 d . . . . .
H24A H -0.0564 0.2362 -0.1566 0.045 Uiso 1 1 calc GR . . . .
H24B H -0.1246 0.2426 -0.0780 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.0326 0.2660 -0.0885 0.045 Uiso 1 1 calc GR . . . .
C3B C 0.0875(2) 0.11068(9) 0.09590(13) 0.0264(5) Uani 1 1 d . . . . .
H3B H 0.0150 0.0925 0.1228 0.032 Uiso 1 1 calc R . . . .
C33B C 0.2063(2) 0.46622(9) 0.27732(14) 0.0298(6) Uani 1 1 d . . . . .
H33B H 0.1499 0.4912 0.2927 0.036 Uiso 1 1 calc R . . . .
C35B C 0.3985(2) 0.42045(9) 0.30141(13) 0.0294(5) Uani 1 1 d . . . . .
H35B H 0.4720 0.4146 0.3328 0.035 Uiso 1 1 calc R . . . .
C45B C 0.5450(2) 0.36953(10) 0.13122(14) 0.0320(6) Uani 1 1 d . . . . .
H45A H 0.4726 0.3696 0.0936 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.6046 0.3441 0.1158 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.5987 0.4049 0.1370 0.048 Uiso 1 1 calc GR . . . .
C4B C 0.1890(3) 0.08226(9) 0.06992(13) 0.0297(6) Uani 1 1 d . . . . .
C44B C 0.4005(2) 0.29525(9) 0.20141(13) 0.0278(5) Uani 1 1 d . . . . .
H44A H 0.3656 0.2853 0.2499 0.042 Uiso 1 1 calc GR . . . .
H44B H 0.4630 0.2712 0.1850 0.042 Uiso 1 1 calc GR . . . .
H44C H 0.3241 0.2931 0.1657 0.042 Uiso 1 1 calc GR . . . .
C34B C 0.3119(3) 0.45666(10) 0.32575(14) 0.0330(6) Uani 1 1 d . . . . .
C37B C 0.0649(3) 0.45409(10) 0.15340(14) 0.0330(6) Uani 1 1 d . . . . .
C27B C 0.3974(2) 0.41585(10) -0.15716(14) 0.0312(6) Uani 1 1 d . . . . .
C26B C 0.0621(3) 0.38871(10) -0.38303(13) 0.0407(7) Uani 1 1 d . . . . .
H26A H 0.0242 0.3546 -0.4072 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.1466 0.4031 -0.4071 0.061 Uiso 1 1 calc GR . . . .
H26C H -0.0042 0.4133 -0.3871 0.061 Uiso 1 1 calc GR . . . .
C15B C 0.5110(2) 0.23840(9) 0.01190(14) 0.0294(5) Uani 1 1 d . . . . .
H15A H 0.4534 0.2648 0.0265 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.5851 0.2547 -0.0186 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.5498 0.2249 0.0562 0.044 Uiso 1 1 calc GR . . . .
C43B C 0.6008(3) 0.35376(11) 0.26414(15) 0.0401(7) Uani 1 1 d . . . . .
H43A H 0.6507 0.3897 0.2709 0.060 Uiso 1 1 calc GR . . . .
H43B H 0.6627 0.3302 0.2454 0.060 Uiso 1 1 calc GR . . . .
H43C H 0.5651 0.3417 0.3116 0.060 Uiso 1 1 calc GR . . . .
C9B C -0.1733(2) 0.16085(10) 0.08004(14) 0.0337(6) Uani 1 1 d . . . . .
H9BA H -0.1750 0.1694 0.0278 0.051 Uiso 1 1 calc GR . . . .
H9BB H -0.2512 0.1728 0.1046 0.051 Uiso 1 1 calc GR . . . .
H9BC H -0.1790 0.1226 0.0840 0.051 Uiso 1 1 calc GR . . . .
C13B C 0.5223(2) 0.15283(10) -0.05918(14) 0.0334(6) Uani 1 1 d . . . . .
H13A H 0.5617 0.1384 -0.0159 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.5957 0.1718 -0.0877 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.4716 0.1239 -0.0901 0.050 Uiso 1 1 calc GR . . . .
C23B C -0.2375(2) 0.29761(11) -0.18148(15) 0.0383(6) Uani 1 1 d . . . . .
H23A H -0.2676 0.3296 -0.1993 0.057 Uiso 1 1 calc GR . . . .
H23B H -0.3077 0.2793 -0.1503 0.057 Uiso 1 1 calc GR . . . .
H23C H -0.2225 0.2743 -0.2237 0.057 Uiso 1 1 calc GR . . . .
C25B C -0.1344(3) 0.34799(10) -0.06644(14) 0.0347(6) Uani 1 1 d . . . . .
H25A H -0.0497 0.3627 -0.0394 0.052 Uiso 1 1 calc GR . . . .
H25B H -0.1949 0.3262 -0.0337 0.052 Uiso 1 1 calc GR . . . .
H25C H -0.1800 0.3769 -0.0835 0.052 Uiso 1 1 calc GR . . . .
C40B C -0.0502(3) 0.40511(11) 0.13911(16) 0.0434(7) Uani 1 1 d . . . . .
H40A H -0.0091 0.3746 0.1214 0.065 Uiso 1 1 calc GR . . . .
H40B H -0.1157 0.4134 0.1018 0.065 Uiso 1 1 calc GR . . . .
H40C H -0.0974 0.3968 0.1852 0.065 Uiso 1 1 calc GR . . . .
C14B C 0.3623(2) 0.21180(10) -0.10580(13) 0.0331(6) Uani 1 1 d . . . . .
H14A H 0.3118 0.1817 -0.1347 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.4368 0.2292 -0.1351 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.3004 0.2370 -0.0928 0.050 Uiso 1 1 calc GR . . . .
C39B C 0.1273(3) 0.47327(11) 0.07866(15) 0.0472(8) Uani 1 1 d . . . . .
H39A H 0.1866 0.5073 0.0873 0.071 Uiso 1 1 calc GR . . . .
H39B H 0.0535 0.4773 0.0436 0.071 Uiso 1 1 calc GR . . . .
H39C H 0.1810 0.4472 0.0583 0.071 Uiso 1 1 calc GR . . . .
C41B C 0.3366(3) 0.48532(11) 0.40297(15) 0.0526(8) Uani 1 1 d . . . . .
H41A H 0.4249 0.5085 0.4042 0.079 Uiso 1 1 calc GR . . . .
H41B H 0.3368 0.4591 0.4409 0.079 Uiso 1 1 calc GR . . . .
H41C H 0.2636 0.5064 0.4126 0.079 Uiso 1 1 calc GR . . . .
C29B C 0.3846(3) 0.45759(11) -0.09383(16) 0.0461(7) Uani 1 1 d . . . . .
H29A H 0.3459 0.4872 -0.1139 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.4752 0.4705 -0.0718 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.3246 0.4413 -0.0560 0.069 Uiso 1 1 calc GR . . . .
C11B C 0.1834(3) 0.02338(10) 0.08551(17) 0.0490(8) Uani 1 1 d . . . . .
H11A H 0.1349 0.0157 0.1314 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.2765 0.0152 0.0905 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.1352 0.0018 0.0445 0.074 Uiso 1 1 calc GR . . . .
C38B C -0.0077(3) 0.49958(12) 0.18654(17) 0.0583(9) Uani 1 1 d . . . . .
H38A H -0.0532 0.4882 0.2320 0.087 Uiso 1 1 calc GR . . . .
H38B H -0.0756 0.5080 0.1507 0.087 Uiso 1 1 calc GR . . . .
H38C H 0.0603 0.5310 0.1977 0.087 Uiso 1 1 calc GR . . . .
C30B C 0.4700(3) 0.37047(12) -0.12626(19) 0.0594(9) Uani 1 1 d . . . . .
H30A H 0.4189 0.3550 -0.0846 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.5632 0.3850 -0.1096 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.4729 0.3431 -0.1653 0.089 Uiso 1 1 calc GR . . . .
C28B C 0.4964(3) 0.44326(14) -0.21513(17) 0.0634(10) Uani 1 1 d . . . . .
H28A H 0.5063 0.4180 -0.2559 0.095 Uiso 1 1 calc GR . . . .
H28B H 0.5859 0.4556 -0.1915 0.095 Uiso 1 1 calc GR . . . .
H28C H 0.4589 0.4734 -0.2343 0.095 Uiso 1 1 calc GR . . . .
Y1A Y 0.78984(2) 0.17304(2) 0.48072(2) 0.02605(7) Uani 1 1 d . . . . .
O3A O 0.73244(15) 0.12105(6) 0.38996(8) 0.0218(3) Uani 1 1 d . . . . .
O1A O 0.77794(15) 0.25349(6) 0.48256(8) 0.0220(3) Uani 1 1 d . . . . .
O2A O 0.85450(14) 0.14374(6) 0.57784(8) 0.0219(3) Uani 1 1 d . . . . .
C16A C 0.8743(2) 0.13689(8) 0.65287(12) 0.0181(4) Uani 1 1 d . . . . .
C31A C 0.7040(2) 0.09299(8) 0.32291(12) 0.0196(5) Uani 1 1 d . . . . .
C36A C 0.5919(2) 0.10358(8) 0.27647(12) 0.0209(5) Uani 1 1 d . . . . .
C2A C 0.9017(2) 0.32927(8) 0.42160(12) 0.0197(5) Uani 1 1 d . . . . .
C1A C 0.7906(2) 0.30597(8) 0.46523(11) 0.0180(4) Uani 1 1 d . . . . .
C21A C 0.7628(2) 0.11137(8) 0.69476(12) 0.0201(5) Uani 1 1 d . . . . .
C8A C 1.0103(2) 0.24007(9) 0.39820(13) 0.0263(5) Uani 1 1 d . . . . .
H8AA H 1.0132 0.2331 0.4510 0.039 Uiso 1 1 calc GR . . . .
H8AB H 1.0873 0.2272 0.3740 0.039 Uiso 1 1 calc GR . . . .
H8AC H 0.9243 0.2218 0.3758 0.039 Uiso 1 1 calc GR . . . .
C6A C 0.6898(2) 0.33735(8) 0.49247(12) 0.0189(4) Uani 1 1 d . . . . .
C18A C 1.0244(2) 0.14655(8) 0.76332(12) 0.0217(5) Uani 1 1 d . . . . .
H18A H 1.1110 0.1584 0.7865 0.026 Uiso 1 1 calc R . . . .
C33A C 0.7611(2) 0.02907(9) 0.22889(13) 0.0276(5) Uani 1 1 d . . . . .
H33A H 0.8169 0.0041 0.2127 0.033 Uiso 1 1 calc R . . . .
C19A C 0.9184(2) 0.12059(9) 0.80594(12) 0.0250(5) Uani 1 1 d . . . . .
C12A C 0.5712(2) 0.31346(9) 0.54314(12) 0.0224(5) Uani 1 1 d . . . . .
C7A C 1.0200(2) 0.30128(9) 0.38834(12) 0.0226(5) Uani 1 1 d . . . . .
C5A C 0.7028(2) 0.39084(9) 0.47302(12) 0.0243(5) Uani 1 1 d . . . . .
H5A H 0.6361 0.4114 0.4894 0.029 Uiso 1 1 calc R . . . .
C32A C 0.7881(2) 0.05406(9) 0.30013(13) 0.0236(5) Uani 1 1 d . . . . .
C42A C 0.4962(2) 0.14445(9) 0.30155(13) 0.0246(5) Uani 1 1 d . . . . .
C37A C 0.9026(2) 0.03868(9) 0.35292(14) 0.0298(6) Uani 1 1 d . . . . .
C24A C 1.0856(2) 0.23985(9) 0.61818(13) 0.0278(5) Uani 1 1 d . . . . .
H24D H 0.9971 0.2330 0.5917 0.042 Uiso 1 1 calc GR . . . .
H24E H 1.1551 0.2570 0.5856 0.042 Uiso 1 1 calc GR . . . .
H24F H 1.0790 0.2630 0.6619 0.042 Uiso 1 1 calc GR . . . .
C17A C 1.0062(2) 0.15559(8) 0.68718(12) 0.0189(5) Uani 1 1 d . . . . .
C44A C 0.5804(2) 0.20157(9) 0.30706(14) 0.0284(5) Uani 1 1 d . . . . .
H44D H 0.6586 0.2022 0.3411 0.043 Uiso 1 1 calc GR . . . .
H44E H 0.5220 0.2266 0.3254 0.043 Uiso 1 1 calc GR . . . .
H44F H 0.6130 0.2115 0.2581 0.043 Uiso 1 1 calc GR . . . .
C22A C 1.1264(2) 0.18626(9) 0.64277(12) 0.0211(5) Uani 1 1 d . . . . .
C35A C 0.5711(2) 0.07640(9) 0.20616(13) 0.0263(5) Uani 1 1 d . . . . .
H35A H 0.4982 0.0832 0.1750 0.032 Uiso 1 1 calc R . . . .
C27A C 0.6192(2) 0.08949(10) 0.65864(14) 0.0281(5) Uani 1 1 d . . . . .
C15A C 0.4794(2) 0.26522(9) 0.50227(13) 0.0284(5) Uani 1 1 d . . . . .
H15D H 0.4478 0.2759 0.4544 0.043 Uiso 1 1 calc GR . . . .
H15E H 0.4004 0.2533 0.5324 0.043 Uiso 1 1 calc GR . . . .
H15F H 0.5327 0.2363 0.4945 0.043 Uiso 1 1 calc GR . . . .
C10A C 1.0250(2) 0.30966(10) 0.30296(12) 0.0291(5) Uani 1 1 d . . . . .
H10D H 0.9351 0.2968 0.2802 0.044 Uiso 1 1 calc GR . . . .
H10E H 1.0931 0.2901 0.2811 0.044 Uiso 1 1 calc GR . . . .
H10F H 1.0500 0.3474 0.2944 0.044 Uiso 1 1 calc GR . . . .
C45A C 0.4281(2) 0.12957(10) 0.37705(13) 0.0324(6) Uani 1 1 d . . . . .
H45D H 0.3706 0.0950 0.3712 0.049 Uiso 1 1 calc GR . . . .
H45E H 0.3718 0.1562 0.3922 0.049 Uiso 1 1 calc GR . . . .
H45F H 0.4994 0.1282 0.4148 0.049 Uiso 1 1 calc GR . . . .
C3A C 0.9086(2) 0.38386(9) 0.40608(13) 0.0256(5) Uani 1 1 d . . . . .
H3A H 0.9826 0.3999 0.3781 0.031 Uiso 1 1 calc R . . . .
C20A C 0.7900(2) 0.10408(9) 0.77106(13) 0.0247(5) Uani 1 1 d . . . . .
H20A H 0.7179 0.0873 0.7997 0.030 Uiso 1 1 calc R . . . .
C25A C 1.1629(2) 0.15116(9) 0.57533(13) 0.0298(6) Uani 1 1 d . . . . .
H25D H 1.0808 0.1396 0.5444 0.045 Uiso 1 1 calc GR . . . .
H25E H 1.1983 0.1202 0.5933 0.045 Uiso 1 1 calc GR . . . .
H25F H 1.2325 0.1717 0.5461 0.045 Uiso 1 1 calc GR . . . .
C4A C 0.8111(3) 0.41490(9) 0.43028(13) 0.0303(6) Uani 1 1 d . . . . .
C26A C 0.9448(3) 0.11239(10) 0.88839(13) 0.0394(7) Uani 1 1 d . . . . .
H26D H 1.0113 0.0880 0.8933 0.059 Uiso 1 1 calc GR . . . .
H26E H 0.8591 0.0976 0.9109 0.059 Uiso 1 1 calc GR . . . .
H26F H 0.9809 0.1464 0.9134 0.059 Uiso 1 1 calc GR . . . .
C14A C 0.6332(2) 0.29695(10) 0.61745(13) 0.0323(6) Uani 1 1 d . . . . .
H14D H 0.6980 0.2725 0.6067 0.048 Uiso 1 1 calc GR . . . .
H14E H 0.5597 0.2796 0.6475 0.048 Uiso 1 1 calc GR . . . .
H14F H 0.6807 0.3284 0.6446 0.048 Uiso 1 1 calc GR . . . .
C9A C 1.1602(2) 0.32749(10) 0.42488(14) 0.0323(6) Uani 1 1 d . . . . .
H9AA H 1.1738 0.3655 0.4173 0.048 Uiso 1 1 calc GR . . . .
H9AB H 1.2345 0.3118 0.4022 0.048 Uiso 1 1 calc GR . . . .
H9AC H 1.1597 0.3215 0.4780 0.048 Uiso 1 1 calc GR . . . .
C23A C 1.2597(2) 0.20158(11) 0.69183(14) 0.0350(6) Uani 1 1 d . . . . .
H23D H 1.3322 0.2200 0.6622 0.053 Uiso 1 1 calc GR . . . .
H23E H 1.2886 0.1695 0.7104 0.053 Uiso 1 1 calc GR . . . .
H23F H 1.2415 0.2247 0.7336 0.053 Uiso 1 1 calc GR . . . .
C39A C 0.8364(3) 0.01690(11) 0.42553(15) 0.0414(7) Uani 1 1 d . . . . .
H39D H 0.7930 0.0443 0.4507 0.062 Uiso 1 1 calc GR . . . .
H39E H 0.9072 0.0067 0.4581 0.062 Uiso 1 1 calc GR . . . .
H39F H 0.7674 -0.0140 0.4132 0.062 Uiso 1 1 calc GR . . . .
C43A C 0.3750(2) 0.14561(10) 0.24457(14) 0.0358(6) Uani 1 1 d . . . . .
H43D H 0.4117 0.1564 0.1968 0.054 Uiso 1 1 calc GR . . . .
H43E H 0.3168 0.1708 0.2627 0.054 Uiso 1 1 calc GR . . . .
H43F H 0.3209 0.1103 0.2387 0.054 Uiso 1 1 calc GR . . . .
C41A C 0.6300(3) 0.01145(11) 0.10362(15) 0.0462(7) Uani 1 1 d . . . . .
H41D H 0.7088 -0.0057 0.0907 0.069 Uiso 1 1 calc GR . . . .
H41E H 0.6174 0.0375 0.0669 0.069 Uiso 1 1 calc GR . . . .
H41F H 0.5480 -0.0152 0.1042 0.069 Uiso 1 1 calc GR . . . .
C40A C 1.0173(2) 0.08699(10) 0.37171(16) 0.0399(7) Uani 1 1 d . . . . .
H40D H 1.0605 0.0993 0.3260 0.060 Uiso 1 1 calc GR . . . .
H40E H 1.0862 0.0761 0.4049 0.060 Uiso 1 1 calc GR . . . .
H40F H 0.9769 0.1156 0.3959 0.060 Uiso 1 1 calc GR . . . .
C13A C 0.4737(2) 0.35426(10) 0.56402(14) 0.0348(6) Uani 1 1 d . . . . .
H13D H 0.5251 0.3842 0.5927 0.052 Uiso 1 1 calc GR . . . .
H13E H 0.3990 0.3372 0.5936 0.052 Uiso 1 1 calc GR . . . .
H13F H 0.4359 0.3668 0.5188 0.052 Uiso 1 1 calc GR . . . .
C30A C 0.5671(3) 0.12774(13) 0.60184(18) 0.0622(10) Uani 1 1 d . . . . .
H30D H 0.6094 0.1642 0.6144 0.093 Uiso 1 1 calc GR . . . .
H30E H 0.4676 0.1251 0.6042 0.093 Uiso 1 1 calc GR . . . .
H30F H 0.5921 0.1177 0.5518 0.093 Uiso 1 1 calc GR . . . .
C38A C 0.9754(3) -0.00590(11) 0.31668(17) 0.0513(8) Uani 1 1 d . . . . .
H38D H 0.9074 -0.0370 0.3039 0.077 Uiso 1 1 calc GR . . . .
H38E H 1.0432 -0.0154 0.3517 0.077 Uiso 1 1 calc GR . . . .
H38F H 1.0209 0.0069 0.2719 0.077 Uiso 1 1 calc GR . . . .
C11A C 0.8226(3) 0.47342(10) 0.41043(17) 0.0509(8) Uani 1 1 d . . . . .
H11D H 0.7310 0.4823 0.4015 0.076 Uiso 1 1 calc GR . . . .
H11E H 0.8763 0.4792 0.3658 0.076 Uiso 1 1 calc GR . . . .
H11F H 0.8677 0.4959 0.4514 0.076 Uiso 1 1 calc GR . . . .
C28A C 0.5066(3) 0.08046(14) 0.71754(17) 0.0605(9) Uani 1 1 d . . . . .
H28D H 0.5262 0.0528 0.7501 0.091 Uiso 1 1 calc GR . . . .
H28E H 0.4175 0.0696 0.6928 0.091 Uiso 1 1 calc GR . . . .
H28F H 0.5052 0.1133 0.7468 0.091 Uiso 1 1 calc GR . . . .
C29A C 0.6270(3) 0.03591(12) 0.6172(2) 0.0640(10) Uani 1 1 d . . . . .
H29D H 0.6996 0.0407 0.5810 0.096 Uiso 1 1 calc GR . . . .
H29E H 0.5394 0.0231 0.5918 0.096 Uiso 1 1 calc GR . . . .
H29F H 0.6469 0.0101 0.6528 0.096 Uiso 1 1 calc GR . . . .
C10B C -0.0419(2) 0.17879(9) 0.20335(12) 0.0290(5) Uani 1 1 d . . . . .
H10A H -0.0607 0.1407 0.2101 0.044 Uiso 1 1 calc GR . . . .
H10B H -0.1143 0.1958 0.2257 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.0462 0.1933 0.2271 0.044 Uiso 1 1 calc GR . . . .
C34A C 0.6553(3) 0.03951(9) 0.18095(13) 0.0293(5) Uani 1 1 d . . . . .
C22B C -0.1002(2) 0.31301(9) -0.13511(12) 0.0245(5) Uani 1 1 d . . . . .
C5B C 0.2960(2) 0.10980(9) 0.02958(13) 0.0251(5) Uani 1 1 d . . . . .
H5B H 0.3656 0.0912 0.0120 0.030 Uiso 1 1 calc R . . . .


_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
Y1B O3B 2.0465(15) . ?
Y1B O1B 2.0392(14) . ?
Y1B O2B 2.0346(14) . ?
O3B C31B 1.362(2) . ?
O1B C1B 1.357(2) . ?
O2B C16B 1.360(2) . ?
C31B C32B 1.423(3) . ?
C31B C36B 1.412(3) . ?
C32B C33B 1.395(3) . ?
C32B C37B 1.537(3) . ?
C36B C42B 1.540(3) . ?
C36B C35B 1.391(3) . ?
C2B C1B 1.408(3) . ?
C2B C7B 1.549(3) . ?
C2B C3B 1.401(3) . ?
C17B C16B 1.415(3) . ?
C17B C18B 1.391(3) . ?
C17B C22B 1.541(3) . ?
C16B C21B 1.409(3) . ?
C42B C45B 1.546(3) . ?
C42B C44B 1.539(3) . ?
C42B C43B 1.540(3) . ?
C12B C6B 1.536(3) . ?
C12B C15B 1.530(3) . ?
C12B C13B 1.538(3) . ?
C12B C14B 1.539(3) . ?
C6B C1B 1.425(3) . ?
C6B C5B 1.394(3) . ?
C21B C20B 1.402(3) . ?
C21B C27B 1.536(3) . ?
C8B C7B 1.535(3) . ?
C19B C18B 1.384(3) . ?
C19B C20B 1.380(3) . ?
C19B C26B 1.506(3) . ?
C7B C9B 1.539(3) . ?
C7B C10B 1.546(3) . ?
C24B C22B 1.529(3) . ?
C3B C4B 1.377(3) . ?
C33B C34B 1.380(3) . ?
C35B C34B 1.391(3) . ?
C4B C11B 1.508(3) . ?
C4B C5B 1.385(3) . ?
C34B C41B 1.520(3) . ?
C37B C40B 1.541(4) . ?
C37B C39B 1.533(3) . ?
C37B C38B 1.534(3) . ?
C27B C29B 1.526(3) . ?
C27B C30B 1.541(3) . ?
C27B C28B 1.532(3) . ?
C23B C22B 1.543(3) . ?
C25B C22B 1.545(3) . ?
Y1A O3A 2.0471(15) . ?
Y1A O1A 2.0402(14) . ?
Y1A O2A 2.0266(14) . ?
O3A C31A 1.361(2) . ?
O1A C1A 1.353(2) . ?
O2A C16A 1.363(2) . ?
C16A C21A 1.411(3) . ?
C16A C17A 1.413(3) . ?
C31A C36A 1.417(3) . ?
C31A C32A 1.417(3) . ?
C36A C42A 1.543(3) . ?
C36A C35A 1.395(3) . ?
C2A C1A 1.407(3) . ?
C2A C7A 1.549(3) . ?
C2A C3A 1.401(3) . ?
C1A C6A 1.425(3) . ?
C21A C27A 1.537(3) . ?
C21A C20A 1.399(3) . ?
C8A C7A 1.543(3) . ?
C6A C12A 1.538(3) . ?
C6A C5A 1.388(3) . ?
C18A C19A 1.386(3) . ?
C18A C17A 1.392(3) . ?
C33A C32A 1.392(3) . ?
C33A C34A 1.383(3) . ?
C19A C20A 1.380(3) . ?
C19A C26A 1.509(3) . ?
C12A C15A 1.539(3) . ?
C12A C14A 1.537(3) . ?
C12A C13A 1.536(3) . ?
C7A C10A 1.539(3) . ?
C7A C9A 1.539(3) . ?
C5A C4A 1.385(3) . ?
C32A C37A 1.543(3) . ?
C42A C44A 1.538(3) . ?
C42A C45A 1.539(3) . ?
C42A C43A 1.542(3) . ?
C37A C39A 1.534(3) . ?
C37A C40A 1.539(3) . ?
C37A C38A 1.538(3) . ?
C24A C22A 1.536(3) . ?
C17A C22A 1.545(3) . ?
C22A C25A 1.537(3) . ?
C22A C23A 1.536(3) . ?
C35A C34A 1.391(3) . ?
C27A C30A 1.549(3) . ?
C27A C28A 1.525(3) . ?
C27A C29A 1.520(4) . ?
C3A C4A 1.379(3) . ?
C4A C11A 1.513(3) . ?
C41A C34A 1.516(3) . ?

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
O1B Y1B O3B 116.11(6) . . ?
O2B Y1B O3B 117.41(6) . . ?
O2B Y1B O1B 114.72(6) . . ?
C31B O3B Y1B 170.43(14) . . ?
C1B O1B Y1B 163.47(13) . . ?
C16B O2B Y1B 161.99(14) . . ?
O3B C31B C32B 118.85(19) . . ?
O3B C31B C36B 120.28(18) . . ?
C36B C31B C32B 120.9(2) . . ?
C31B C32B C37B 121.7(2) . . ?
C33B C32B C31B 117.1(2) . . ?
C33B C32B C37B 121.13(19) . . ?
C31B C36B C42B 121.51(19) . . ?
C35B C36B C31B 118.18(19) . . ?
C35B C36B C42B 120.3(2) . . ?
C1B C2B C7B 127.71(19) . . ?
C3B C2B C1B 117.30(19) . . ?
C3B C2B C7B 114.99(19) . . ?
C16B C17B C22B 121.21(19) . . ?
C18B C17B C16B 118.22(19) . . ?
C18B C17B C22B 120.6(2) . . ?
O2B C16B C17B 119.35(18) . . ?
O2B C16B C21B 119.86(19) . . ?
C21B C16B C17B 120.80(19) . . ?
C36B C42B C45B 110.32(18) . . ?
C36B C42B C43B 112.31(19) . . ?
C44B C42B C36B 110.11(18) . . ?
C44B C42B C45B 110.87(19) . . ?
C44B C42B C43B 106.71(18) . . ?
C43B C42B C45B 106.42(19) . . ?
C6B C12B C13B 112.21(18) . . ?
C6B C12B C14B 109.76(18) . . ?
C15B C12B C6B 110.99(18) . . ?
C15B C12B C13B 107.00(18) . . ?
C15B C12B C14B 110.79(19) . . ?
C13B C12B C14B 105.96(19) . . ?
C1B C6B C12B 122.00(19) . . ?
C5B C6B C12B 120.41(18) . . ?
C5B C6B C1B 117.58(19) . . ?
C16B C21B C27B 121.9(2) . . ?
C20B C21B C16B 117.4(2) . . ?
C20B C21B C27B 120.7(2) . . ?
O1B C1B C2B 120.13(18) . . ?
O1B C1B C6B 118.96(18) . . ?
C2B C1B C6B 120.90(19) . . ?
C18B C19B C26B 120.1(2) . . ?
C20B C19B C18B 117.9(2) . . ?
C20B C19B C26B 122.0(2) . . ?
C19B C18B C17B 122.5(2) . . ?
C8B C7B C2B 117.14(18) . . ?
C8B C7B C9B 106.40(18) . . ?
C8B C7B C10B 106.47(18) . . ?
C9B C7B C2B 109.12(18) . . ?
C9B C7B C10B 108.45(19) . . ?
C10B C7B C2B 108.97(17) . . ?
C19B C20B C21B 123.1(2) . . ?
C4B C3B C2B 123.6(2) . . ?
C34B C33B C32B 123.3(2) . . ?
C36B C35B C34B 122.4(2) . . ?
C3B C4B C11B 120.8(2) . . ?
C3B C4B C5B 117.6(2) . . ?
C5B C4B C11B 121.6(2) . . ?
C33B C34B C35B 118.0(2) . . ?
C33B C34B C41B 121.8(2) . . ?
C35B C34B C41B 120.1(2) . . ?
C32B C37B C40B 110.8(2) . . ?
C39B C37B C32B 110.1(2) . . ?
C39B C37B C40B 110.4(2) . . ?
C39B C37B C38B 106.9(2) . . ?
C38B C37B C32B 112.3(2) . . ?
C38B C37B C40B 106.1(2) . . ?
C21B C27B C30B 110.5(2) . . ?
C29B C27B C21B 110.89(19) . . ?
C29B C27B C30B 109.5(2) . . ?
C29B C27B C28B 107.5(2) . . ?
C28B C27B C21B 112.6(2) . . ?
C28B C27B C30B 105.7(2) . . ?
O1A Y1A O3A 124.26(6) . . ?
O2A Y1A O3A 119.22(6) . . ?
O2A Y1A O1A 116.45(6) . . ?
C31A O3A Y1A 170.86(14) . . ?
C1A O1A Y1A 163.45(13) . . ?
C16A O2A Y1A 160.83(13) . . ?
O2A C16A C21A 119.42(19) . . ?
O2A C16A C17A 119.27(18) . . ?
C21A C16A C17A 121.30(19) . . ?
O3A C31A C36A 119.55(18) . . ?
O3A C31A C32A 119.50(18) . . ?
C36A C31A C32A 120.9(2) . . ?
C31A C36A C42A 121.63(19) . . ?
C35A C36A C31A 117.93(19) . . ?
C35A C36A C42A 120.43(19) . . ?
C1A C2A C7A 127.19(18) . . ?
C3A C2A C1A 117.63(19) . . ?
C3A C2A C7A 115.18(19) . . ?
O1A C1A C2A 120.68(18) . . ?
O1A C1A C6A 118.75(18) . . ?
C2A C1A C6A 120.57(18) . . ?
C16A C21A C27A 122.48(19) . . ?
C20A C21A C16A 117.0(2) . . ?
C20A C21A C27A 120.4(2) . . ?
C1A C6A C12A 121.53(18) . . ?
C5A C6A C1A 118.02(19) . . ?
C5A C6A C12A 120.44(18) . . ?
C19A C18A C17A 122.5(2) . . ?
C34A C33A C32A 123.3(2) . . ?
C18A C19A C26A 119.8(2) . . ?
C20A C19A C18A 118.1(2) . . ?
C20A C19A C26A 122.1(2) . . ?
C6A C12A C15A 110.61(18) . . ?
C14A C12A C6A 109.48(18) . . ?
C14A C12A C15A 111.19(19) . . ?
C13A C12A C6A 112.30(18) . . ?
C13A C12A C15A 106.26(18) . . ?
C13A C12A C14A 106.92(19) . . ?
C8A C7A C2A 117.14(18) . . ?
C10A C7A C2A 108.77(17) . . ?
C10A C7A C8A 106.53(18) . . ?
C9A C7A C2A 109.16(18) . . ?
C9A C7A C8A 106.37(18) . . ?
C9A C7A C10A 108.59(19) . . ?
C4A C5A C6A 122.7(2) . . ?
C31A C32A C37A 121.5(2) . . ?
C33A C32A C31A 117.4(2) . . ?
C33A C32A C37A 121.12(19) . . ?
C44A C42A C36A 109.62(18) . . ?
C44A C42A C45A 111.01(19) . . ?
C44A C42A C43A 106.97(18) . . ?
C45A C42A C36A 111.15(18) . . ?
C45A C42A C43A 105.95(19) . . ?
C43A C42A C36A 112.02(19) . . ?
C39A C37A C32A 109.34(19) . . ?
C39A C37A C40A 110.2(2) . . ?
C39A C37A C38A 107.3(2) . . ?
C40A C37A C32A 111.64(19) . . ?
C38A C37A C32A 111.7(2) . . ?
C38A C37A C40A 106.5(2) . . ?
C16A C17A C22A 121.64(19) . . ?
C18A C17A C16A 117.92(19) . . ?
C18A C17A C22A 120.43(19) . . ?
C24A C22A C17A 109.33(17) . . ?
C24A C22A C25A 112.06(18) . . ?
C25A C22A C17A 110.51(18) . . ?
C23A C22A C24A 105.69(19) . . ?
C23A C22A C17A 111.92(18) . . ?
C23A C22A C25A 107.24(18) . . ?
C34A C35A C36A 122.4(2) . . ?
C21A C27A C30A 113.6(2) . . ?
C28A C27A C21A 111.8(2) . . ?
C28A C27A C30A 105.7(2) . . ?
C29A C27A C21A 108.96(19) . . ?
C29A C27A C30A 108.2(2) . . ?
C29A C27A C28A 108.4(2) . . ?
C4A C3A C2A 123.1(2) . . ?
C19A C20A C21A 123.2(2) . . ?
C5A C4A C11A 121.3(2) . . ?
C3A C4A C5A 118.0(2) . . ?
C3A C4A C11A 120.7(2) . . ?
C33A C34A C35A 117.9(2) . . ?
C33A C34A C41A 121.5(2) . . ?
C35A C34A C41A 120.6(2) . . ?
C17B C22B C23B 111.93(18) . . ?
C17B C22B C25B 110.33(19) . . ?
C24B C22B C17B 110.32(17) . . ?
C24B C22B C23B 105.29(19) . . ?
C24B C22B C25B 112.48(19) . . ?
C23B C22B C25B 106.34(19) . . ?
C4B C5B C6B 123.0(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_ce_100k
_database_code_depnum_ccdc_archive 'CCDC 1875487'
loop_
_audit_author_name
_audit_author_address
'Mairi F. Haddow'
;Heriot-Watt University
United Kingdom
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 Ce O3'
_chemical_formula_sum            'C45 H69 Ce O3'
_chemical_formula_weight         798.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6480(4)
_cell_length_b                   17.7941(7)
_cell_length_c                   25.1982(10)
_cell_angle_alpha                92.202(2)
_cell_angle_beta                 97.768(2)
_cell_angle_gamma                91.001(2)
_cell_volume                     4282.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0850 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.7875. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            105269
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         0.816
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15993
_reflns_number_total             19495
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         19495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.057
_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)+(0.0314P)²+4.3757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C18A(H18A), C20A(H20A), C33A(H33A), C35A(H35A), C3B(H3B),
 C5B(H5B), C20B(H20B), C18B(H18B), C33B(H33B), C35B(H35B)
2.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C10A(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C11A(H11A,
 H11B,H11C), C15A(H15A,H15B,H15C), C14A(H14A,H14B,H14C), C13A(H13A,H13B,H13C),
 C25A(H25A,H25B,H25C), C24A(H24A,H24B,H24C), C23A(H23A,H23B,H23C), C26A(H26A,
 H26B,H26C), C30A(H30A,H30B,H30C), C29A(H29A,H29B,H29C), C28A(H28A,H28B,H28C),
 C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C38A(H38A,H38B,H38C), C41A(H41A,
 H41B,H41C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C43A(H43A,H43B,H43C),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,
 H11F), C15B(H15D,H15E,H15F), C14B(H14D,H14E,H14F), C13B(H13D,H13E,H13F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C28B(H28D,H28E,H28F), C26B(H26D,
 H26E,H26F), C25B(H25D,H25E,H25F), C24B(H24D,H24E,H24F), C23B(H23D,H23E,H23F),
 C39B(H39D,H39E,H39F), C40B(H40D,H40E,H40F), C38B(H38D,H38E,H38F), C41B(H41D,
 H41E,H41F), C45B(H45D,H45E,H45F), C44B(H44D,H44E,H44F), C43B(H43D,H43E,H43F)
;
_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
Ce1A Ce 0.35303(2) 0.47532(2) 0.67592(2) 0.01598(4) Uani 1 1 d . . . . .
O1A O 0.30427(18) 0.46798(9) 0.75665(7) 0.0170(4) Uani 1 1 d . . . . .
O2A O 0.32366(18) 0.58481(9) 0.64161(7) 0.0171(4) Uani 1 1 d . . . . .
O3A O 0.25966(17) 0.37722(9) 0.63035(7) 0.0160(4) Uani 1 1 d . . . . .
C1A C 0.3035(3) 0.45409(13) 0.80919(10) 0.0149(5) Uani 1 1 d . . . . .
C2A C 0.4101(3) 0.41234(13) 0.83731(10) 0.0166(5) Uani 1 1 d . . . . .
C3A C 0.4039(3) 0.40057(14) 0.89161(10) 0.0212(6) Uani 1 1 d . . . . .
H3A H 0.476135 0.372935 0.910907 0.025 Uiso 1 1 calc R . . . .
C4A C 0.2976(3) 0.42730(15) 0.91846(10) 0.0240(6) Uani 1 1 d . . . . .
C5A C 0.1941(3) 0.46837(14) 0.88980(10) 0.0207(5) Uani 1 1 d . . . . .
H5A H 0.120551 0.487167 0.907711 0.025 Uiso 1 1 calc R . . . .
C6A C 0.1933(3) 0.48326(13) 0.83582(10) 0.0165(5) Uani 1 1 d . . . . .
C7A C 0.5384(3) 0.37745(14) 0.81526(10) 0.0178(5) Uani 1 1 d . . . . .
C8A C 0.5463(3) 0.38371(15) 0.75523(11) 0.0213(5) Uani 1 1 d . . . . .
H8AA H 0.460621 0.362096 0.734531 0.032 Uiso 1 1 calc GR . . . .
H8AB H 0.627269 0.356249 0.745751 0.032 Uiso 1 1 calc GR . . . .
H8AC H 0.556174 0.436767 0.747025 0.032 Uiso 1 1 calc GR . . . .
C10A C 0.5403(3) 0.29267(15) 0.82595(11) 0.0245(6) Uani 1 1 d . . . . .
H10A H 0.550134 0.285783 0.864664 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.619373 0.269825 0.811218 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.452725 0.268544 0.808752 0.037 Uiso 1 1 calc GR . . . .
C9A C 0.6729(3) 0.41546(16) 0.84484(12) 0.0267(6) Uani 1 1 d . . . . .
H9AA H 0.675603 0.468619 0.836122 0.040 Uiso 1 1 calc GR . . . .
H9AB H 0.754546 0.390467 0.833645 0.040 Uiso 1 1 calc GR . . . .
H9AC H 0.674262 0.411493 0.883587 0.040 Uiso 1 1 calc GR . . . .
C11A C 0.2959(4) 0.4127(2) 0.97697(11) 0.0378(8) Uani 1 1 d . . . . .
H11A H 0.333080 0.362779 0.984649 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.199655 0.414837 0.985222 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.353981 0.450986 0.999035 0.057 Uiso 1 1 calc GR . . . .
C12A C 0.0767(3) 0.53112(14) 0.80698(11) 0.0189(5) Uani 1 1 d . . . . .
C15A C -0.0076(3) 0.48496(16) 0.76020(11) 0.0237(6) Uani 1 1 d . . . . .
H15A H 0.055371 0.467813 0.735008 0.036 Uiso 1 1 calc GR . . . .
H15B H -0.079708 0.516376 0.741694 0.036 Uiso 1 1 calc GR . . . .
H15C H -0.052003 0.441286 0.774105 0.036 Uiso 1 1 calc GR . . . .
C14A C 0.1396(3) 0.60263(15) 0.78652(12) 0.0259(6) Uani 1 1 d . . . . .
H14A H 0.189576 0.632496 0.816885 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.064432 0.632375 0.768219 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.204892 0.588638 0.761408 0.039 Uiso 1 1 calc GR . . . .
C13A C -0.0275(3) 0.55739(16) 0.84441(12) 0.0259(6) Uani 1 1 d . . . . .
H13A H -0.069076 0.513512 0.859176 0.039 Uiso 1 1 calc GR . . . .
H13B H -0.101520 0.585901 0.824192 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.021430 0.589534 0.873744 0.039 Uiso 1 1 calc GR . . . .
C16A C 0.3575(3) 0.65722(13) 0.63266(9) 0.0145(5) Uani 1 1 d . . . . .
C17A C 0.4928(2) 0.68647(13) 0.65327(9) 0.0140(5) Uani 1 1 d . . . . .
C18A C 0.5241(3) 0.76095(14) 0.64389(10) 0.0166(5) Uani 1 1 d . . . . .
H18A H 0.614671 0.780829 0.657250 0.020 Uiso 1 1 calc R . . . .
C19A C 0.4292(3) 0.80735(14) 0.61596(10) 0.0190(5) Uani 1 1 d . . . . .
C20A C 0.2979(3) 0.77693(14) 0.59593(10) 0.0188(5) Uani 1 1 d . . . . .
H20A H 0.231928 0.808192 0.576528 0.023 Uiso 1 1 calc R . . . .
C21A C 0.2587(3) 0.70246(14) 0.60308(10) 0.0157(5) Uani 1 1 d . . . . .
C22A C 0.6002(3) 0.63782(14) 0.68580(11) 0.0187(5) Uani 1 1 d . . . . .
C25A C 0.6343(3) 0.56917(15) 0.65053(12) 0.0241(6) Uani 1 1 d . . . . .
H25A H 0.547508 0.548007 0.630369 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.679663 0.530924 0.673445 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.697270 0.585153 0.625466 0.036 Uiso 1 1 calc GR . . . .
C24A C 0.5467(3) 0.61527(15) 0.73774(10) 0.0231(6) Uani 1 1 d . . . . .
H24A H 0.553052 0.658877 0.762980 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.603942 0.574844 0.753732 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.449061 0.597681 0.729662 0.035 Uiso 1 1 calc GR . . . .
C23A C 0.7403(3) 0.68045(16) 0.70358(12) 0.0267(6) Uani 1 1 d . . . . .
H23A H 0.778235 0.698023 0.671966 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.806787 0.646714 0.722917 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.724956 0.723704 0.727175 0.040 Uiso 1 1 calc GR . . . .
C26A C 0.4682(3) 0.88847(15) 0.60852(11) 0.0278(6) Uani 1 1 d . . . . .
H26A H 0.514681 0.910916 0.642579 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.383542 0.916266 0.596751 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.531863 0.890844 0.581392 0.042 Uiso 1 1 calc GR . . . .
C27A C 0.1128(3) 0.67100(15) 0.57965(11) 0.0229(6) Uani 1 1 d . . . . .
C30A C 0.0331(3) 0.6458(2) 0.62518(14) 0.0394(8) Uani 1 1 d . . . . .
H30A H 0.082218 0.604336 0.643461 0.059 Uiso 1 1 calc GR . . . .
H30B H -0.061848 0.628895 0.610162 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.028186 0.688115 0.650865 0.059 Uiso 1 1 calc GR . . . .
C29A C 0.1234(3) 0.60481(16) 0.53960(12) 0.0283(6) Uani 1 1 d . . . . .
H29A H 0.164631 0.622603 0.508767 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.029697 0.583384 0.527404 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.182510 0.566195 0.557057 0.043 Uiso 1 1 calc GR . . . .
C28A C 0.0235(3) 0.73024(18) 0.54908(15) 0.0426(9) Uani 1 1 d . . . . .
H28A H 0.010573 0.772881 0.573579 0.064 Uiso 1 1 calc GR . . . .
H28B H -0.067923 0.707873 0.534511 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.070938 0.747752 0.519665 0.064 Uiso 1 1 calc GR . . . .
C31A C 0.2339(3) 0.31160(13) 0.60128(10) 0.0148(5) Uani 1 1 d . . . . .
C32A C 0.3201(3) 0.29194(14) 0.56201(10) 0.0176(5) Uani 1 1 d . . . . .
C33A C 0.2978(3) 0.22128(15) 0.53570(10) 0.0207(5) Uani 1 1 d . . . . .
H33A H 0.355860 0.206827 0.509646 0.025 Uiso 1 1 calc R . . . .
C34A C 0.1938(3) 0.17165(15) 0.54638(10) 0.0231(6) Uani 1 1 d . . . . .
C35A C 0.1071(3) 0.19392(14) 0.58334(10) 0.0207(5) Uani 1 1 d . . . . .
H35A H 0.033996 0.160532 0.589910 0.025 Uiso 1 1 calc R . . . .
C36A C 0.1228(3) 0.26337(14) 0.61130(10) 0.0166(5) Uani 1 1 d . . . . .
C37A C 0.4339(3) 0.34687(16) 0.54824(11) 0.0237(6) Uani 1 1 d . . . . .
C39A C 0.3674(3) 0.42142(16) 0.53024(12) 0.0300(7) Uani 1 1 d . . . . .
H39A H 0.306422 0.412663 0.496089 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.441295 0.458173 0.525736 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.312143 0.440828 0.557447 0.045 Uiso 1 1 calc GR . . . .
C40A C 0.5495(3) 0.35930(17) 0.59614(12) 0.0275(6) Uani 1 1 d . . . . .
H40A H 0.507000 0.370329 0.628689 0.041 Uiso 1 1 calc GR . . . .
H40B H 0.610275 0.401700 0.589628 0.041 Uiso 1 1 calc GR . . . .
H40C H 0.604921 0.313803 0.600684 0.041 Uiso 1 1 calc GR . . . .
C38A C 0.5065(4) 0.3164(2) 0.50125(13) 0.0392(8) Uani 1 1 d . . . . .
H38A H 0.554136 0.269842 0.511286 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.575042 0.353873 0.492828 0.059 Uiso 1 1 calc GR . . . .
H38C H 0.436366 0.306170 0.469738 0.059 Uiso 1 1 calc GR . . . .
C41A C 0.1732(4) 0.09490(16) 0.51747(12) 0.0350(7) Uani 1 1 d . . . . .
H41A H 0.238367 0.090237 0.490932 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.076892 0.089466 0.499349 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.191113 0.055496 0.543501 0.052 Uiso 1 1 calc GR . . . .
C42A C 0.0226(3) 0.28651(14) 0.65115(10) 0.0189(5) Uani 1 1 d . . . . .
C44A C 0.1026(3) 0.29405(15) 0.70848(10) 0.0214(5) Uani 1 1 d . . . . .
H44A H 0.142645 0.245545 0.718547 0.032 Uiso 1 1 calc GR . . . .
H44B H 0.038113 0.309387 0.733565 0.032 Uiso 1 1 calc GR . . . .
H44C H 0.177952 0.332016 0.709748 0.032 Uiso 1 1 calc GR . . . .
C45A C -0.0482(3) 0.36096(15) 0.63486(11) 0.0230(6) Uani 1 1 d . . . . .
H45A H 0.023662 0.400456 0.634326 0.034 Uiso 1 1 calc GR . . . .
H45B H -0.110849 0.375619 0.660797 0.034 Uiso 1 1 calc GR . . . .
H45C H -0.102169 0.354031 0.599112 0.034 Uiso 1 1 calc GR . . . .
C43A C -0.0964(3) 0.22830(17) 0.65215(13) 0.0313(7) Uani 1 1 d . . . . .
H43A H -0.148072 0.220724 0.616034 0.047 Uiso 1 1 calc GR . . . .
H43B H -0.159986 0.246543 0.676760 0.047 Uiso 1 1 calc GR . . . .
H43C H -0.057102 0.180516 0.664290 0.047 Uiso 1 1 calc GR . . . .
Ce1B Ce 0.76072(2) 0.01497(2) 0.82867(2) 0.01884(4) Uani 1 1 d . . . . .
O1B O 0.73704(18) 0.01445(10) 0.74262(7) 0.0176(4) Uani 1 1 d . . . . .
O2B O 0.65542(18) -0.08483(10) 0.84994(8) 0.0207(4) Uani 1 1 d . . . . .
O3B O 0.76793(18) 0.10780(9) 0.88745(7) 0.0172(4) Uani 1 1 d . . . . .
C1B C 0.7227(3) 0.03431(13) 0.69086(9) 0.0141(5) Uani 1 1 d . . . . .
C2B C 0.6111(3) 0.07894(13) 0.66943(10) 0.0153(5) Uani 1 1 d . . . . .
C3B C 0.6029(3) 0.09658(14) 0.61551(10) 0.0203(5) Uani 1 1 d . . . . .
H3B H 0.526955 0.125707 0.600460 0.024 Uiso 1 1 calc R . . . .
C4B C 0.7005(3) 0.07353(15) 0.58299(10) 0.0227(6) Uani 1 1 d . . . . .
C5B C 0.8096(3) 0.02989(14) 0.60532(10) 0.0189(5) Uani 1 1 d . . . . .
H5B H 0.877464 0.013820 0.583561 0.023 Uiso 1 1 calc R . . . .
C6B C 0.8232(2) 0.00890(13) 0.65821(10) 0.0149(5) Uani 1 1 d . . . . .
C7B C 0.4926(3) 0.11019(14) 0.69927(10) 0.0167(5) Uani 1 1 d . . . . .
C8B C 0.5045(3) 0.09837(15) 0.75995(10) 0.0199(5) Uani 1 1 d . . . . .
H8BA H 0.507221 0.044399 0.766344 0.030 Uiso 1 1 calc GR . . . .
H8BB H 0.423471 0.120020 0.774009 0.030 Uiso 1 1 calc GR . . . .
H8BC H 0.590465 0.123153 0.778101 0.030 Uiso 1 1 calc GR . . . .
C9B C 0.4865(3) 0.19568(14) 0.69256(11) 0.0224(6) Uani 1 1 d . . . . .
H9BA H 0.576988 0.219132 0.707135 0.034 Uiso 1 1 calc GR . . . .
H9BB H 0.413237 0.216441 0.711857 0.034 Uiso 1 1 calc GR . . . .
H9BC H 0.465300 0.205925 0.654419 0.034 Uiso 1 1 calc GR . . . .
C10B C 0.3528(3) 0.07381(16) 0.67372(12) 0.0254(6) Uani 1 1 d . . . . .
H10D H 0.338521 0.082603 0.635229 0.038 Uiso 1 1 calc GR . . . .
H10E H 0.276300 0.096039 0.690478 0.038 Uiso 1 1 calc GR . . . .
H10F H 0.354165 0.019576 0.679141 0.038 Uiso 1 1 calc GR . . . .
C11B C 0.6898(4) 0.0960(2) 0.52547(12) 0.0413(9) Uani 1 1 d . . . . .
H11D H 0.664620 0.051665 0.501568 0.062 Uiso 1 1 calc GR . . . .
H11E H 0.779989 0.116952 0.518680 0.062 Uiso 1 1 calc GR . . . .
H11F H 0.617662 0.133875 0.518792 0.062 Uiso 1 1 calc GR . . . .
C12B C 0.9428(3) -0.04227(14) 0.68019(10) 0.0167(5) Uani 1 1 d . . . . .
C15B C 1.0334(3) -0.00574(15) 0.72987(10) 0.0212(5) Uani 1 1 d . . . . .
H15D H 1.055486 0.046682 0.723019 0.032 Uiso 1 1 calc GR . . . .
H15E H 1.120427 -0.033352 0.737375 0.032 Uiso 1 1 calc GR . . . .
H15F H 0.981978 -0.007307 0.760798 0.032 Uiso 1 1 calc GR . . . .
C14B C 0.8807(3) -0.11871(14) 0.69385(12) 0.0236(6) Uani 1 1 d . . . . .
H14D H 0.813415 -0.110300 0.719213 0.035 Uiso 1 1 calc GR . . . .
H14E H 0.956088 -0.150206 0.709984 0.035 Uiso 1 1 calc GR . . . .
H14F H 0.833172 -0.144068 0.660999 0.035 Uiso 1 1 calc GR . . . .
C13B C 1.0438(3) -0.05868(16) 0.63893(11) 0.0240(6) Uani 1 1 d . . . . .
H13D H 0.992272 -0.083959 0.606805 0.036 Uiso 1 1 calc GR . . . .
H13E H 1.118183 -0.091225 0.654529 0.036 Uiso 1 1 calc GR . . . .
H13F H 1.085176 -0.011296 0.629235 0.036 Uiso 1 1 calc GR . . . .
C16B C 0.6308(3) -0.15831(14) 0.85885(10) 0.0168(5) Uani 1 1 d . . . . .
C21B C 0.7390(3) -0.20078(14) 0.88582(10) 0.0181(5) Uani 1 1 d . . . . .
C20B C 0.7101(3) -0.27578(14) 0.89511(10) 0.0204(5) Uani 1 1 d . . . . .
H20B H 0.781907 -0.304657 0.913491 0.024 Uiso 1 1 calc R . . . .
C19B C 0.5803(3) -0.30975(14) 0.87845(10) 0.0212(6) Uani 1 1 d . . . . .
C18B C 0.4773(3) -0.26673(14) 0.85112(10) 0.0202(5) Uani 1 1 d . . . . .
H18B H 0.388149 -0.289621 0.839382 0.024 Uiso 1 1 calc R . . . .
C17B C 0.4986(3) -0.19160(14) 0.84014(10) 0.0166(5) Uani 1 1 d . . . . .
C27B C 0.8838(3) -0.16458(16) 0.90473(13) 0.0290(6) Uani 1 1 d . . . . .
C29B C 0.8733(4) -0.1017(2) 0.94660(18) 0.0601(12) Uani 1 1 d . . . . .
H29D H 0.796432 -0.068789 0.933822 0.090 Uiso 1 1 calc GR . . . .
H29E H 0.961284 -0.072336 0.952689 0.090 Uiso 1 1 calc GR . . . .
H29F H 0.855270 -0.123385 0.980237 0.090 Uiso 1 1 calc GR . . . .
C30B C 0.9445(4) -0.1330(3) 0.85558(19) 0.0686(14) Uani 1 1 d . . . . .
H30D H 1.005305 -0.170367 0.841622 0.103 Uiso 1 1 calc GR . . . .
H30E H 0.998843 -0.086685 0.866668 0.103 Uiso 1 1 calc GR . . . .
H30F H 0.867600 -0.122205 0.827553 0.103 Uiso 1 1 calc GR . . . .
C28B C 0.9901(3) -0.22124(19) 0.92794(15) 0.0433(9) Uani 1 1 d . . . . .
H28D H 0.960431 -0.241579 0.960304 0.065 Uiso 1 1 calc GR . . . .
H28E H 1.081993 -0.196186 0.937032 0.065 Uiso 1 1 calc GR . . . .
H28F H 0.996198 -0.262323 0.901376 0.065 Uiso 1 1 calc GR . . . .
C26B C 0.5498(4) -0.39102(15) 0.88871(12) 0.0323(7) Uani 1 1 d . . . . .
H26D H 0.637407 -0.415582 0.901625 0.048 Uiso 1 1 calc GR . . . .
H26E H 0.506185 -0.416685 0.855352 0.048 Uiso 1 1 calc GR . . . .
H26F H 0.486150 -0.393549 0.915800 0.048 Uiso 1 1 calc GR . . . .
C22B C 0.3822(3) -0.14760(14) 0.80812(10) 0.0186(5) Uani 1 1 d . . . . .
C25B C 0.3425(3) -0.07971(15) 0.84248(11) 0.0224(6) Uani 1 1 d . . . . .
H25D H 0.310005 -0.097559 0.875087 0.034 Uiso 1 1 calc GR . . . .
H25E H 0.267749 -0.052141 0.821922 0.034 Uiso 1 1 calc GR . . . .
H25F H 0.424597 -0.046321 0.852269 0.034 Uiso 1 1 calc GR . . . .
C24B C 0.4303(3) -0.12261(15) 0.75574(10) 0.0235(6) Uani 1 1 d . . . . .
H24D H 0.516144 -0.091720 0.764007 0.035 Uiso 1 1 calc GR . . . .
H24E H 0.356950 -0.093121 0.736037 0.035 Uiso 1 1 calc GR . . . .
H24F H 0.448430 -0.167043 0.733739 0.035 Uiso 1 1 calc GR . . . .
C23B C 0.2498(3) -0.19632(16) 0.79158(13) 0.0291(7) Uani 1 1 d . . . . .
H23D H 0.271026 -0.238559 0.768119 0.044 Uiso 1 1 calc GR . . . .
H23E H 0.177041 -0.165924 0.772406 0.044 Uiso 1 1 calc GR . . . .
H23F H 0.216638 -0.215629 0.823639 0.044 Uiso 1 1 calc GR . . . .
C31B C 0.7930(3) 0.17590(14) 0.91317(10) 0.0160(5) Uani 1 1 d . . . . .
C32B C 0.7051(3) 0.20057(14) 0.95083(10) 0.0189(5) Uani 1 1 d . . . . .
C33B C 0.7307(3) 0.27300(15) 0.97429(10) 0.0219(6) Uani 1 1 d . . . . .
H33B H 0.671487 0.291110 0.998915 0.026 Uiso 1 1 calc R . . . .
C34B C 0.8390(3) 0.31920(14) 0.96302(11) 0.0219(6) Uani 1 1 d . . . . .
C35B C 0.9257(3) 0.29263(14) 0.92741(10) 0.0203(5) Uani 1 1 d . . . . .
H35B H 1.001110 0.323862 0.920036 0.024 Uiso 1 1 calc R . . . .
C36B C 0.9062(3) 0.22170(14) 0.90208(10) 0.0173(5) Uani 1 1 d . . . . .
C37B C 0.5896(3) 0.14900(16) 0.96712(11) 0.0242(6) Uani 1 1 d . . . . .
C39B C 0.6581(3) 0.07941(17) 0.99268(12) 0.0309(7) Uani 1 1 d . . . . .
H39D H 0.704755 0.051369 0.966187 0.046 Uiso 1 1 calc GR . . . .
H39E H 0.586217 0.047135 1.004753 0.046 Uiso 1 1 calc GR . . . .
H39F H 0.727156 0.095335 1.023411 0.046 Uiso 1 1 calc GR . . . .
C40B C 0.4801(3) 0.12521(19) 0.91869(12) 0.0326(7) Uani 1 1 d . . . . .
H40D H 0.434940 0.169989 0.903583 0.049 Uiso 1 1 calc GR . . . .
H40E H 0.409410 0.091725 0.930374 0.049 Uiso 1 1 calc GR . . . .
H40F H 0.526420 0.098798 0.891364 0.049 Uiso 1 1 calc GR . . . .
C38B C 0.5096(4) 0.1878(2) 1.00892(14) 0.0431(8) Uani 1 1 d . . . . .
H38D H 0.575185 0.202985 1.040837 0.065 Uiso 1 1 calc GR . . . .
H38E H 0.438804 0.152752 1.018849 0.065 Uiso 1 1 calc GR . . . .
H38F H 0.463688 0.232316 0.993721 0.065 Uiso 1 1 calc GR . . . .
C41B C 0.8632(4) 0.39712(16) 0.99026(12) 0.0344(7) Uani 1 1 d . . . . .
H41D H 0.781305 0.410791 1.007400 0.052 Uiso 1 1 calc GR . . . .
H41E H 0.877766 0.433899 0.963464 0.052 Uiso 1 1 calc GR . . . .
H41F H 0.946012 0.396811 1.017441 0.052 Uiso 1 1 calc GR . . . .
C42B C 1.0032(3) 0.19457(15) 0.86200(11) 0.0202(5) Uani 1 1 d . . . . .
C45B C 1.0706(3) 0.11913(16) 0.87830(12) 0.0266(6) Uani 1 1 d . . . . .
H45D H 1.140896 0.127860 0.909956 0.040 Uiso 1 1 calc GR . . . .
H45E H 1.115507 0.097904 0.848641 0.040 Uiso 1 1 calc GR . . . .
H45F H 0.998221 0.083871 0.886640 0.040 Uiso 1 1 calc GR . . . .
C44B C 0.9199(3) 0.18784(15) 0.80509(11) 0.0230(6) Uani 1 1 d . . . . .
H44D H 0.833663 0.158218 0.805905 0.034 Uiso 1 1 calc GR . . . .
H44E H 0.976835 0.162880 0.780566 0.034 Uiso 1 1 calc GR . . . .
H44F H 0.896336 0.238176 0.792712 0.034 Uiso 1 1 calc GR . . . .
C43B C 1.1264(3) 0.24970(17) 0.85899(13) 0.0301(7) Uani 1 1 d . . . . .
H43D H 1.090331 0.298401 0.847382 0.045 Uiso 1 1 calc GR . . . .
H43E H 1.185212 0.229526 0.833227 0.045 Uiso 1 1 calc GR . . . .
H43F H 1.182191 0.256238 0.894425 0.045 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
Ce1A O1A 2.1574(17) . ?
Ce1A O2A 2.1693(16) . ?
Ce1A O3A 2.1652(16) . ?
O1A C1A 1.357(3) . ?
O2A C16A 1.359(3) . ?
O3A C31A 1.355(3) . ?
C1A C2A 1.408(3) . ?
C1A C6A 1.426(4) . ?
C2A C3A 1.401(4) . ?
C2A C7A 1.553(4) . ?
C3A C4A 1.384(4) . ?
C4A C5A 1.387(4) . ?
C4A C11A 1.509(4) . ?
C5A C6A 1.395(4) . ?
C6A C12A 1.543(3) . ?
C7A C8A 1.533(4) . ?
C7A C10A 1.543(3) . ?
C7A C9A 1.539(4) . ?
C12A C15A 1.539(3) . ?
C12A C14A 1.537(4) . ?
C12A C13A 1.536(4) . ?
C16A C17A 1.419(3) . ?
C16A C21A 1.412(3) . ?
C17A C18A 1.390(3) . ?
C17A C22A 1.534(3) . ?
C18A C19A 1.383(4) . ?
C19A C20A 1.391(4) . ?
C19A C26A 1.510(3) . ?
C20A C21A 1.397(3) . ?
C21A C27A 1.538(3) . ?
C22A C25A 1.549(4) . ?
C22A C24A 1.535(4) . ?
C22A C23A 1.542(4) . ?
C27A C30A 1.541(4) . ?
C27A C29A 1.535(4) . ?
C27A C28A 1.537(4) . ?
C31A C32A 1.413(4) . ?
C31A C36A 1.417(4) . ?
C32A C33A 1.398(4) . ?
C32A C37A 1.541(4) . ?
C33A C34A 1.385(4) . ?
C34A C35A 1.385(4) . ?
C34A C41A 1.520(4) . ?
C35A C36A 1.394(3) . ?
C36A C42A 1.536(4) . ?
C37A C39A 1.541(4) . ?
C37A C40A 1.535(4) . ?
C37A C38A 1.541(4) . ?
C42A C44A 1.543(4) . ?
C42A C45A 1.545(4) . ?
C42A C43A 1.536(4) . ?
Ce1B O1B 2.1490(17) . ?
Ce1B O2B 2.1519(17) . ?
Ce1B O3B 2.1697(17) . ?
O1B C1B 1.354(3) . ?
O2B C16B 1.357(3) . ?
O3B C31B 1.354(3) . ?
C1B C2B 1.410(3) . ?
C1B C6B 1.423(3) . ?
C2B C3B 1.398(4) . ?
C2B C7B 1.550(3) . ?
C3B C4B 1.387(4) . ?
C4B C5B 1.389(4) . ?
C4B C11B 1.509(4) . ?
C5B C6B 1.388(3) . ?
C6B C12B 1.539(3) . ?
C7B C8B 1.541(4) . ?
C7B C9B 1.538(3) . ?
C7B C10B 1.535(3) . ?
C12B C15B 1.541(3) . ?
C12B C14B 1.546(4) . ?
C12B C13B 1.541(4) . ?
C16B C21B 1.413(3) . ?
C16B C17B 1.411(4) . ?
C21B C20B 1.394(4) . ?
C21B C27B 1.536(4) . ?
C20B C19B 1.387(4) . ?
C19B C18B 1.389(4) . ?
C19B C26B 1.509(4) . ?
C18B C17B 1.393(3) . ?
C17B C22B 1.536(3) . ?
C27B C29B 1.523(5) . ?
C27B C30B 1.559(5) . ?
C27B C28B 1.526(4) . ?
C22B C25B 1.543(4) . ?
C22B C24B 1.536(4) . ?
C22B C23B 1.532(4) . ?
C31B C32B 1.418(4) . ?
C31B C36B 1.416(4) . ?
C32B C33B 1.401(4) . ?
C32B C37B 1.539(4) . ?
C33B C34B 1.384(4) . ?
C34B C35B 1.383(4) . ?
C34B C41B 1.523(4) . ?
C35B C36B 1.390(3) . ?
C36B C42B 1.537(4) . ?
C37B C39B 1.536(4) . ?
C37B C40B 1.543(4) . ?
C37B C38B 1.538(4) . ?
C42B C45B 1.547(4) . ?
C42B C44B 1.545(4) . ?
C42B C43B 1.540(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ce1A O2A 115.27(6) . . ?
O1A Ce1A O3A 107.38(7) . . ?
O3A Ce1A O2A 118.65(6) . . ?
C1A O1A Ce1A 165.90(16) . . ?
C16A O2A Ce1A 156.24(15) . . ?
C31A O3A Ce1A 166.11(16) . . ?
O1A C1A C2A 120.8(2) . . ?
O1A C1A C6A 118.9(2) . . ?
C2A C1A C6A 120.3(2) . . ?
C1A C2A C7A 127.4(2) . . ?
C3A C2A C1A 118.0(2) . . ?
C3A C2A C7A 114.6(2) . . ?
C4A C3A C2A 123.1(2) . . ?
C3A C4A C5A 117.6(2) . . ?
C3A C4A C11A 120.9(3) . . ?
C5A C4A C11A 121.5(3) . . ?
C4A C5A C6A 122.8(3) . . ?
C1A C6A C12A 122.0(2) . . ?
C5A C6A C1A 118.1(2) . . ?
C5A C6A C12A 119.9(2) . . ?
C8A C7A C2A 117.3(2) . . ?
C8A C7A C10A 106.2(2) . . ?
C8A C7A C9A 106.3(2) . . ?
C10A C7A C2A 108.8(2) . . ?
C9A C7A C2A 109.0(2) . . ?
C9A C7A C10A 109.0(2) . . ?
C15A C12A C6A 110.3(2) . . ?
C14A C12A C6A 110.4(2) . . ?
C14A C12A C15A 110.4(2) . . ?
C13A C12A C6A 112.2(2) . . ?
C13A C12A C15A 107.0(2) . . ?
C13A C12A C14A 106.5(2) . . ?
O2A C16A C17A 119.3(2) . . ?
O2A C16A C21A 120.0(2) . . ?
C21A C16A C17A 120.8(2) . . ?
C16A C17A C22A 121.0(2) . . ?
C18A C17A C16A 118.0(2) . . ?
C18A C17A C22A 121.0(2) . . ?
C19A C18A C17A 122.9(2) . . ?
C18A C19A C20A 117.8(2) . . ?
C18A C19A C26A 120.3(2) . . ?
C20A C19A C26A 121.9(2) . . ?
C19A C20A C21A 122.9(2) . . ?
C16A C21A C27A 121.3(2) . . ?
C20A C21A C16A 117.6(2) . . ?
C20A C21A C27A 121.1(2) . . ?
C17A C22A C25A 109.5(2) . . ?
C17A C22A C24A 110.2(2) . . ?
C17A C22A C23A 112.3(2) . . ?
C24A C22A C25A 112.9(2) . . ?
C24A C22A C23A 105.6(2) . . ?
C23A C22A C25A 106.2(2) . . ?
C21A C27A C30A 110.0(2) . . ?
C29A C27A C21A 111.1(2) . . ?
C29A C27A C30A 110.0(2) . . ?
C29A C27A C28A 106.6(2) . . ?
C28A C27A C21A 112.0(2) . . ?
C28A C27A C30A 107.0(3) . . ?
O3A C31A C32A 119.3(2) . . ?
O3A C31A C36A 119.6(2) . . ?
C32A C31A C36A 121.1(2) . . ?
C31A C32A C37A 121.1(2) . . ?
C33A C32A C31A 117.8(2) . . ?
C33A C32A C37A 121.0(2) . . ?
C34A C33A C32A 122.2(2) . . ?
C33A C34A C41A 120.9(3) . . ?
C35A C34A C33A 118.6(2) . . ?
C35A C34A C41A 120.5(3) . . ?
C34A C35A C36A 122.6(3) . . ?
C31A C36A C42A 121.5(2) . . ?
C35A C36A C31A 117.5(2) . . ?
C35A C36A C42A 121.0(2) . . ?
C32A C37A C39A 109.9(2) . . ?
C32A C37A C38A 112.1(2) . . ?
C40A C37A C32A 110.5(2) . . ?
C40A C37A C39A 111.8(2) . . ?
C40A C37A C38A 106.2(2) . . ?
C38A C37A C39A 106.2(2) . . ?
C36A C42A C44A 110.0(2) . . ?
C36A C42A C45A 110.1(2) . . ?
C36A C42A C43A 112.4(2) . . ?
C44A C42A C45A 111.0(2) . . ?
C43A C42A C44A 107.0(2) . . ?
C43A C42A C45A 106.2(2) . . ?
O1B Ce1B O2B 106.97(7) . . ?
O1B Ce1B O3B 130.57(6) . . ?
O2B Ce1B O3B 114.19(7) . . ?
C1B O1B Ce1B 164.63(15) . . ?
C16B O2B Ce1B 159.91(16) . . ?
C31B O3B Ce1B 162.70(16) . . ?
O1B C1B C2B 121.2(2) . . ?
O1B C1B C6B 118.4(2) . . ?
C2B C1B C6B 120.4(2) . . ?
C1B C2B C7B 126.7(2) . . ?
C3B C2B C1B 117.8(2) . . ?
C3B C2B C7B 115.5(2) . . ?
C4B C3B C2B 123.1(2) . . ?
C3B C4B C5B 117.8(2) . . ?
C3B C4B C11B 121.1(2) . . ?
C5B C4B C11B 121.1(3) . . ?
C6B C5B C4B 122.5(2) . . ?
C1B C6B C12B 121.3(2) . . ?
C5B C6B C1B 118.5(2) . . ?
C5B C6B C12B 120.3(2) . . ?
C8B C7B C2B 117.3(2) . . ?
C9B C7B C2B 108.5(2) . . ?
C9B C7B C8B 106.3(2) . . ?
C10B C7B C2B 108.8(2) . . ?
C10B C7B C8B 106.8(2) . . ?
C10B C7B C9B 108.9(2) . . ?
C6B C12B C15B 111.8(2) . . ?
C6B C12B C14B 109.3(2) . . ?
C6B C12B C13B 112.2(2) . . ?
C15B C12B C14B 110.4(2) . . ?
C15B C12B C13B 105.8(2) . . ?
C13B C12B C14B 107.2(2) . . ?
O2B C16B C21B 119.5(2) . . ?
O2B C16B C17B 119.6(2) . . ?
C17B C16B C21B 120.9(2) . . ?
C16B C21B C27B 120.5(2) . . ?
C20B C21B C16B 118.2(2) . . ?
C20B C21B C27B 121.2(2) . . ?
C19B C20B C21B 122.3(2) . . ?
C20B C19B C18B 117.9(2) . . ?
C20B C19B C26B 122.0(2) . . ?
C18B C19B C26B 120.1(2) . . ?
C19B C18B C17B 123.1(2) . . ?
C16B C17B C22B 121.7(2) . . ?
C18B C17B C16B 117.5(2) . . ?
C18B C17B C22B 120.7(2) . . ?
C21B C27B C30B 109.2(3) . . ?
C29B C27B C21B 110.4(2) . . ?
C29B C27B C30B 110.2(3) . . ?
C29B C27B C28B 109.1(3) . . ?
C28B C27B C21B 112.7(2) . . ?
C28B C27B C30B 105.2(3) . . ?
C17B C22B C25B 109.9(2) . . ?
C17B C22B C24B 109.8(2) . . ?
C24B C22B C25B 111.4(2) . . ?
C23B C22B C17B 111.8(2) . . ?
C23B C22B C25B 107.8(2) . . ?
C23B C22B C24B 106.0(2) . . ?
O3B C31B C32B 119.5(2) . . ?
O3B C31B C36B 119.7(2) . . ?
C36B C31B C32B 120.8(2) . . ?
C31B C32B C37B 121.6(2) . . ?
C33B C32B C31B 117.4(2) . . ?
C33B C32B C37B 121.0(2) . . ?
C34B C33B C32B 122.6(3) . . ?
C33B C34B C41B 120.4(3) . . ?
C35B C34B C33B 118.7(2) . . ?
C35B C34B C41B 120.9(3) . . ?
C34B C35B C36B 122.1(2) . . ?
C31B C36B C42B 120.9(2) . . ?
C35B C36B C31B 118.4(2) . . ?
C35B C36B C42B 120.7(2) . . ?
C32B C37B C40B 111.7(2) . . ?
C39B C37B C32B 108.6(2) . . ?
C39B C37B C40B 110.4(2) . . ?
C39B C37B C38B 107.4(2) . . ?
C38B C37B C32B 112.1(2) . . ?
C38B C37B C40B 106.7(2) . . ?
C36B C42B C45B 111.3(2) . . ?
C36B C42B C44B 109.4(2) . . ?
C36B C42B C43B 112.8(2) . . ?
C44B C42B C45B 111.3(2) . . ?
C43B C42B C45B 105.5(2) . . ?
C43B C42B C44B 106.4(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_x85781_120k_0m
_database_code_depnum_ccdc_archive 'CCDC 1875490'
loop_
_audit_author_name
_audit_author_address
'Mairi F. Haddow'
;Heriot-Watt University
United Kingdom
;
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 O3 Y'
_chemical_formula_sum            'C45 H69 O3 Y'
_chemical_formula_weight         746.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6914(4)
_cell_length_b                   25.0653(10)
_cell_length_c                   35.4181(14)
_cell_angle_alpha                92.297(2)
_cell_angle_beta                 91.122(2)
_cell_angle_gamma                98.890(2)
_cell_volume                     8490.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            163674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_min         0.823
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27185
_reflns_number_total             41905
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1849
_refine_ls_number_reflns         41905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+8.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C18A(H18A), C20A(H20A), C33A(H33A), C35A(H35A), C3B(H3B),
 C5B(H5B), C18B(H18B), C20B(H20B), C33B(H33B), C35B(H35B), C3C(H3C), C5C(H5C),
 C18C(H18C), C20C(H20C), C33C(H33C), C35C(H35C), C3D(H3D), C5D(H5D), C18D(H18D),
  C20D(H20D), C33D(H33D), C35D(H35D)
2.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,
 H11B,H11C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C),
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C26A(H26A,
 H26B,H26C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C38A(H38A,H38B,H38C), C40A(H40A,H40B,H40C), C39A(H39A,H39B,H39C), C41A(H41A,
 H41B,H41C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,H11E,
 H11F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C26B(H26D,
 H26E,H26F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C38B(H38D,H38E,H38F), C39B(H39D,H39E,H39F), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F), C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F), C45B(H45D,H45E,H45F),
 C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,H10I), C11C(H11G,H11H,
 H11I), C13C(H13G,H13H,H13I), C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I),
 C23C(H23G,H23H,H23I), C24C(H24G,H24H,H24I), C25C(H25G,H25H,H25I), C26C(H26G,
 H26H,H26I), C28C(H28G,H28H,H28I), C29C(H29G,H29H,H29I), C30C(H30G,H30H,H30I),
 C38C(H38G,H38H,H38I), C39C(H39G,H39H,H39I), C40C(H40G,H40H,H40I), C41C(H41G,
 H41H,H41I), C43C(H43G,H43H,H43I), C44C(H44G,H44H,H44I), C45C(H45G,H45H,H45I),
 C8D(H8DA,H8DB,H8DC), C9D(H9DA,H9DB,H9DC), C10D(H10J,H10K,H10L), C11D(H11J,H11K,
 H11L), C13D(H13J,H13K,H13L), C14D(H14J,H14K,H14L), C15D(H15J,H15K,H15L),
 C23D(H23J,H23K,H23L), C24D(H24J,H24K,H24L), C25D(H25J,H25K,H25L), C26D(H26J,
 H26K,H26L), C28D(H28J,H28K,H28L), C29D(H29J,H29K,H29L), C30D(H30J,H30K,H30L),
 C38D(H38J,H38K,H38L), C39D(H39J,H39K,H39L), C40D(H40J,H40K,H40L), C41D(H41J,
 H41K,H41L), C43D(H43J,H43K,H43L), C44D(H44J,H44K,H44L), C45D(H45J,H45K,H45L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Y1A Y 0.82605(3) 0.92435(2) 0.11288(2) 0.01820(7) Uani 1 1 d . . . . .
O1A O 0.78268(19) 1.00130(8) 0.11203(5) 0.0161(4) Uani 1 1 d . . . . .
O2A O 0.8105(2) 0.89101(8) 0.16448(6) 0.0201(4) Uani 1 1 d . . . . .
O3A O 0.75568(19) 0.87493(8) 0.06699(5) 0.0173(4) Uani 1 1 d . . . . .
C1A C 0.7885(3) 1.05442(11) 0.10528(8) 0.0129(6) Uani 1 1 d . . . . .
C2A C 0.8990(3) 1.08131(12) 0.08464(8) 0.0158(6) Uani 1 1 d . . . . .
C3A C 0.9002(3) 1.13632(12) 0.07881(9) 0.0210(7) Uani 1 1 d . . . . .
H3A H 0.9749 1.1552 0.0653 0.025 Uiso 1 1 calc R . . . .
C4A C 0.7974(3) 1.16436(12) 0.09194(9) 0.0242(7) Uani 1 1 d . . . . .
C5A C 0.6909(3) 1.13676(12) 0.11214(9) 0.0209(7) Uani 1 1 d . . . . .
H5A H 0.6202 1.1558 0.1214 0.025 Uiso 1 1 calc R . . . .
C6A C 0.6823(3) 1.08250(11) 0.11961(8) 0.0143(6) Uani 1 1 d . . . . .
C7A C 1.0237(3) 1.05734(12) 0.06752(8) 0.0173(6) Uani 1 1 d . . . . .
C8A C 1.0247(3) 0.99701(12) 0.07131(8) 0.0203(6) Uani 1 1 d . . . . .
H8AA H 1.0301 0.9891 0.0981 0.030 Uiso 1 1 calc GR . . . .
H8AB H 1.1058 0.9866 0.0585 0.030 Uiso 1 1 calc GR . . . .
H8AC H 0.9388 0.9766 0.0598 0.030 Uiso 1 1 calc GR . . . .
C9A C 1.1611(3) 1.08656(13) 0.08589(9) 0.0263(7) Uani 1 1 d . . . . .
H9AA H 1.1675 1.1256 0.0830 0.039 Uiso 1 1 calc GR . . . .
H9AB H 1.2401 1.0736 0.0736 0.039 Uiso 1 1 calc GR . . . .
H9AC H 1.1635 1.0791 0.1128 0.039 Uiso 1 1 calc GR . . . .
C10A C 1.0250(3) 1.06679(13) 0.02476(8) 0.0240(7) Uani 1 1 d . . . . .
H10A H 0.9343 1.0511 0.0132 0.036 Uiso 1 1 calc GR . . . .
H10B H 1.0988 1.0495 0.0131 0.036 Uiso 1 1 calc GR . . . .
H10C H 1.0427 1.1057 0.0208 0.036 Uiso 1 1 calc GR . . . .
C11A C 0.8026(4) 1.22339(13) 0.08418(11) 0.0392(9) Uani 1 1 d . . . . .
H11A H 0.8551 1.2456 0.1047 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.7073 1.2319 0.0827 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.8487 1.2311 0.0602 0.059 Uiso 1 1 calc GR . . . .
C12A C 0.5630(3) 1.05455(12) 0.14325(8) 0.0181(6) Uani 1 1 d . . . . .
C13A C 0.4627(3) 1.09341(13) 0.15625(9) 0.0275(7) Uani 1 1 d . . . . .
H13A H 0.5146 1.1233 0.1719 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.3883 1.0738 0.1710 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.4216 1.1078 0.1341 0.041 Uiso 1 1 calc GR . . . .
C14A C 0.6228(3) 1.03430(14) 0.17949(9) 0.0271(7) Uani 1 1 d . . . . .
H14A H 0.6861 1.0086 0.1729 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.5462 1.0163 0.1943 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.6742 1.0650 0.1945 0.041 Uiso 1 1 calc GR . . . .
C15A C 0.4755(3) 1.00772(12) 0.12025(9) 0.0227(7) Uani 1 1 d . . . . .
H15A H 0.4357 1.0216 0.0977 0.034 Uiso 1 1 calc GR . . . .
H15B H 0.3999 0.9905 0.1357 0.034 Uiso 1 1 calc GR . . . .
H15C H 0.5351 0.9811 0.1126 0.034 Uiso 1 1 calc GR . . . .
C16A C 0.8373(3) 0.88205(11) 0.20129(8) 0.0160(6) Uani 1 1 d . . . . .
C17A C 0.9706(3) 0.90174(11) 0.21700(8) 0.0148(6) Uani 1 1 d . . . . .
C18A C 0.9953(3) 0.89276(12) 0.25522(8) 0.0191(6) Uani 1 1 d . . . . .
H18A H 1.0846 0.9060 0.2663 0.023 Uiso 1 1 calc R . . . .
C19A C 0.8940(3) 0.86536(12) 0.27723(9) 0.0217(7) Uani 1 1 d . . . . .
C20A C 0.7653(3) 0.84588(12) 0.26082(9) 0.0220(7) Uani 1 1 d . . . . .
H20A H 0.6956 0.8269 0.2759 0.026 Uiso 1 1 calc R . . . .
C21A C 0.7329(3) 0.85286(11) 0.22267(9) 0.0188(6) Uani 1 1 d . . . . .
C22A C 1.0857(3) 0.93342(12) 0.19417(9) 0.0207(7) Uani 1 1 d . . . . .
C23A C 1.2239(3) 0.94844(15) 0.21710(10) 0.0326(8) Uani 1 1 d . . . . .
H23A H 1.2100 0.9724 0.2388 0.049 Uiso 1 1 calc GR . . . .
H23B H 1.2956 0.9669 0.2010 0.049 Uiso 1 1 calc GR . . . .
H23C H 1.2540 0.9155 0.2261 0.049 Uiso 1 1 calc GR . . . .
C24A C 1.0437(3) 0.98689(12) 0.18286(9) 0.0252(7) Uani 1 1 d . . . . .
H24A H 0.9515 0.9800 0.1702 0.038 Uiso 1 1 calc GR . . . .
H24B H 1.1125 1.0046 0.1656 0.038 Uiso 1 1 calc GR . . . .
H24C H 1.0401 1.0104 0.2055 0.038 Uiso 1 1 calc GR . . . .
C25A C 1.1196(3) 0.89865(14) 0.15941(9) 0.0296(8) Uani 1 1 d . . . . .
H25A H 1.1674 0.8693 0.1679 0.044 Uiso 1 1 calc GR . . . .
H25B H 1.1803 0.9213 0.1426 0.044 Uiso 1 1 calc GR . . . .
H25C H 1.0327 0.8833 0.1458 0.044 Uiso 1 1 calc GR . . . .
C26A C 0.9261(4) 0.85799(13) 0.31854(9) 0.0320(8) Uani 1 1 d . . . . .
H26A H 0.9953 0.8335 0.3206 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.8403 0.8426 0.3309 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.9636 0.8931 0.3308 0.048 Uiso 1 1 calc GR . . . .
C27A C 0.5882(3) 0.82977(13) 0.20535(10) 0.0272(7) Uani 1 1 d . . . . .
C28A C 0.4902(4) 0.80142(19) 0.23437(11) 0.0540(12) Uani 1 1 d . . . . .
H28A H 0.5314 0.7715 0.2446 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.3998 0.7873 0.2221 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.4769 0.8273 0.2549 0.081 Uiso 1 1 calc GR . . . .
C29A C 0.6010(4) 0.78833(14) 0.17339(10) 0.0371(9) Uani 1 1 d . . . . .
H29A H 0.6563 0.8060 0.1532 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.5077 0.7731 0.1634 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.6472 0.7594 0.1831 0.056 Uiso 1 1 calc GR . . . .
C30A C 0.5146(4) 0.87567(17) 0.19095(13) 0.0511(11) Uani 1 1 d . . . . .
H30A H 0.5095 0.9024 0.2116 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.4199 0.8607 0.1818 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.5675 0.8931 0.1703 0.077 Uiso 1 1 calc GR . . . .
C31A C 0.7271(3) 0.84598(11) 0.03369(8) 0.0162(6) Uani 1 1 d . . . . .
C32A C 0.8133(3) 0.80724(11) 0.02295(9) 0.0194(6) Uani 1 1 d . . . . .
C33A C 0.7869(3) 0.78086(12) -0.01259(9) 0.0244(7) Uani 1 1 d . . . . .
H33A H 0.8446 0.7553 -0.0205 0.029 Uiso 1 1 calc R . . . .
C34A C 0.6805(3) 0.79045(13) -0.03657(9) 0.0253(7) Uani 1 1 d . . . . .
C35A C 0.5941(3) 0.82695(12) -0.02461(9) 0.0223(7) Uani 1 1 d . . . . .
H35A H 0.5194 0.8330 -0.0408 0.027 Uiso 1 1 calc R . . . .
C36A C 0.6137(3) 0.85489(11) 0.01039(8) 0.0168(6) Uani 1 1 d . . . . .
C37A C 0.9295(3) 0.79397(13) 0.04931(10) 0.0279(8) Uani 1 1 d . . . . .
C38A C 1.0031(4) 0.74875(16) 0.03252(13) 0.0513(11) Uani 1 1 d . . . . .
H38A H 0.9348 0.7159 0.0279 0.077 Uiso 1 1 calc GR . . . .
H38B H 1.0761 0.7416 0.0503 0.077 Uiso 1 1 calc GR . . . .
H38C H 1.0454 0.7600 0.0086 0.077 Uiso 1 1 calc GR . . . .
C40A C 1.0435(3) 0.84315(14) 0.05677(10) 0.0327(8) Uani 1 1 d . . . . .
H40A H 1.0921 0.8520 0.0333 0.049 Uiso 1 1 calc GR . . . .
H40B H 1.1105 0.8348 0.0759 0.049 Uiso 1 1 calc GR . . . .
H40C H 1.0008 0.8741 0.0659 0.049 Uiso 1 1 calc GR . . . .
C39A C 0.8665(4) 0.77364(15) 0.08671(11) 0.0405(10) Uani 1 1 d . . . . .
H39A H 0.8147 0.8006 0.0980 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.9418 0.7678 0.1042 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.8030 0.7396 0.0817 0.061 Uiso 1 1 calc GR . . . .
C41A C 0.6537(4) 0.76125(15) -0.07482(10) 0.0426(10) Uani 1 1 d . . . . .
H41A H 0.7302 0.7410 -0.0804 0.064 Uiso 1 1 calc GR . . . .
H41B H 0.6480 0.7876 -0.0943 0.064 Uiso 1 1 calc GR . . . .
H41C H 0.5654 0.7362 -0.0746 0.064 Uiso 1 1 calc GR . . . .
C42A C 0.5147(3) 0.89466(12) 0.02246(9) 0.0196(6) Uani 1 1 d . . . . .
C43A C 0.3933(3) 0.89418(14) -0.00631(10) 0.0305(8) Uani 1 1 d . . . . .
H43A H 0.4305 0.9065 -0.0305 0.046 Uiso 1 1 calc GR . . . .
H43B H 0.3300 0.9183 0.0031 0.046 Uiso 1 1 calc GR . . . .
H43C H 0.3421 0.8574 -0.0098 0.046 Uiso 1 1 calc GR . . . .
C44A C 0.5947(3) 0.95260(12) 0.02539(9) 0.0220(7) Uani 1 1 d . . . . .
H44A H 0.6730 0.9546 0.0436 0.033 Uiso 1 1 calc GR . . . .
H44B H 0.5317 0.9774 0.0339 0.033 Uiso 1 1 calc GR . . . .
H44C H 0.6303 0.9628 0.0006 0.033 Uiso 1 1 calc GR . . . .
C45A C 0.4477(3) 0.87829(13) 0.06040(9) 0.0236(7) Uani 1 1 d . . . . .
H45A H 0.3908 0.8425 0.0571 0.035 Uiso 1 1 calc GR . . . .
H45B H 0.3885 0.9047 0.0685 0.035 Uiso 1 1 calc GR . . . .
H45C H 0.5213 0.8773 0.0796 0.035 Uiso 1 1 calc GR . . . .
Y1B Y 0.14623(3) 0.56852(2) 0.13984(2) 0.01957(7) Uani 1 1 d . . . . .
O1B O 0.18894(19) 0.49120(8) 0.13972(6) 0.0194(4) Uani 1 1 d . . . . .
O2B O 0.16702(19) 0.60207(8) 0.08828(6) 0.0190(4) Uani 1 1 d . . . . .
O3B O 0.2216(2) 0.61716(8) 0.18576(6) 0.0195(4) Uani 1 1 d . . . . .
C1B C 0.1839(3) 0.43791(11) 0.14612(8) 0.0163(6) Uani 1 1 d . . . . .
C2B C 0.0748(3) 0.41053(12) 0.16641(8) 0.0179(6) Uani 1 1 d . . . . .
C3B C 0.0759(3) 0.35568(12) 0.17255(9) 0.0225(7) Uani 1 1 d . . . . .
H3B H 0.0013 0.3364 0.1859 0.027 Uiso 1 1 calc R . . . .
C4B C 0.1810(3) 0.32844(12) 0.15997(9) 0.0254(7) Uani 1 1 d . . . . .
C5B C 0.2864(3) 0.35655(12) 0.13963(9) 0.0214(7) Uani 1 1 d . . . . .
H5B H 0.3587 0.3380 0.1307 0.026 Uiso 1 1 calc R . . . .
C6B C 0.2919(3) 0.41061(12) 0.13162(8) 0.0188(6) Uani 1 1 d . . . . .
C7B C -0.0523(3) 0.43309(12) 0.18298(8) 0.0198(6) Uani 1 1 d . . . . .
C8B C -0.0552(3) 0.49430(12) 0.17971(9) 0.0232(7) Uani 1 1 d . . . . .
H8BA H 0.0274 0.5149 0.1928 0.035 Uiso 1 1 calc GR . . . .
H8BB H -0.1397 0.5037 0.1913 0.035 Uiso 1 1 calc GR . . . .
H8BC H -0.0549 0.5031 0.1530 0.035 Uiso 1 1 calc GR . . . .
C9B C -0.1873(3) 0.40431(14) 0.16251(10) 0.0292(8) Uani 1 1 d . . . . .
H9BA H -0.1863 0.4137 0.1359 0.044 Uiso 1 1 calc GR . . . .
H9BB H -0.2687 0.4159 0.1745 0.044 Uiso 1 1 calc GR . . . .
H9BC H -0.1927 0.3651 0.1641 0.044 Uiso 1 1 calc GR . . . .
C10B C -0.0613(3) 0.42199(13) 0.22536(9) 0.0256(7) Uani 1 1 d . . . . .
H10D H -0.0801 0.3829 0.2286 0.038 Uiso 1 1 calc GR . . . .
H10E H -0.1370 0.4389 0.2363 0.038 Uiso 1 1 calc GR . . . .
H10F H 0.0273 0.4371 0.2382 0.038 Uiso 1 1 calc GR . . . .
C11B C 0.1787(4) 0.26947(13) 0.16813(11) 0.0385(9) Uani 1 1 d . . . . .
H11D H 0.1389 0.2624 0.1930 0.058 Uiso 1 1 calc GR . . . .
H11E H 0.2742 0.2611 0.1680 0.058 Uiso 1 1 calc GR . . . .
H11F H 0.1214 0.2468 0.1487 0.058 Uiso 1 1 calc GR . . . .
C12B C 0.4080(3) 0.43905(12) 0.10719(9) 0.0212(7) Uani 1 1 d . . . . .
C13B C 0.5088(3) 0.40066(14) 0.09393(10) 0.0297(8) Uani 1 1 d . . . . .
H13D H 0.5492 0.3857 0.1160 0.045 Uiso 1 1 calc GR . . . .
H13E H 0.5838 0.4207 0.0796 0.045 Uiso 1 1 calc GR . . . .
H13F H 0.4577 0.3712 0.0778 0.045 Uiso 1 1 calc GR . . . .
C14B C 0.3452(3) 0.45940(15) 0.07151(9) 0.0299(8) Uani 1 1 d . . . . .
H14D H 0.2930 0.4287 0.0567 0.045 Uiso 1 1 calc GR . . . .
H14E H 0.4203 0.4776 0.0563 0.045 Uiso 1 1 calc GR . . . .
H14F H 0.2820 0.4849 0.0787 0.045 Uiso 1 1 calc GR . . . .
C15B C 0.4970(3) 0.48616(13) 0.13010(10) 0.0275(7) Uani 1 1 d . . . . .
H15D H 0.4372 0.5122 0.1386 0.041 Uiso 1 1 calc GR . . . .
H15E H 0.5702 0.5040 0.1142 0.041 Uiso 1 1 calc GR . . . .
H15F H 0.5400 0.4722 0.1521 0.041 Uiso 1 1 calc GR . . . .
C16B C 0.1423(3) 0.61194(11) 0.05168(8) 0.0149(6) Uani 1 1 d . . . . .
C17B C 0.0087(3) 0.59335(11) 0.03487(8) 0.0165(6) Uani 1 1 d . . . . .
C18B C -0.0137(3) 0.60392(11) -0.00285(9) 0.0200(6) Uani 1 1 d . . . . .
H18B H -0.1029 0.5914 -0.0143 0.024 Uiso 1 1 calc R . . . .
C19B C 0.0883(3) 0.63184(12) -0.02426(9) 0.0227(7) Uani 1 1 d . . . . .
C20B C 0.2179(3) 0.64992(12) -0.00702(9) 0.0227(7) Uani 1 1 d . . . . .
H20B H 0.2889 0.6692 -0.0216 0.027 Uiso 1 1 calc R . . . .
C21B C 0.2486(3) 0.64122(12) 0.03050(9) 0.0183(6) Uani 1 1 d . . . . .
C22B C -0.1079(3) 0.56092(12) 0.05740(9) 0.0198(6) Uani 1 1 d . . . . .
C23B C -0.2443(3) 0.54643(15) 0.03371(10) 0.0314(8) Uani 1 1 d . . . . .
H23D H -0.2747 0.5796 0.0253 0.047 Uiso 1 1 calc GR . . . .
H23E H -0.3167 0.5269 0.0491 0.047 Uiso 1 1 calc GR . . . .
H23F H -0.2283 0.5236 0.0116 0.047 Uiso 1 1 calc GR . . . .
C24B C -0.0664(3) 0.50665(12) 0.06797(9) 0.0238(7) Uani 1 1 d . . . . .
H24D H -0.0624 0.4839 0.0450 0.036 Uiso 1 1 calc GR . . . .
H24E H -0.1359 0.4884 0.0848 0.036 Uiso 1 1 calc GR . . . .
H24F H 0.0254 0.5130 0.0808 0.036 Uiso 1 1 calc GR . . . .
C25B C -0.1430(3) 0.59467(13) 0.09218(9) 0.0284(8) Uani 1 1 d . . . . .
H25D H -0.0568 0.6090 0.1065 0.043 Uiso 1 1 calc GR . . . .
H25E H -0.2062 0.5718 0.1083 0.043 Uiso 1 1 calc GR . . . .
H25F H -0.1883 0.6247 0.0839 0.043 Uiso 1 1 calc GR . . . .
C26B C 0.0578(4) 0.64158(14) -0.06508(10) 0.0386(9) Uani 1 1 d . . . . .
H26D H 0.0164 0.6074 -0.0781 0.058 Uiso 1 1 calc GR . . . .
H26E H 0.1448 0.6560 -0.0772 0.058 Uiso 1 1 calc GR . . . .
H26F H -0.0078 0.6676 -0.0665 0.058 Uiso 1 1 calc GR . . . .
C27B C 0.3935(3) 0.66325(13) 0.04850(10) 0.0268(7) Uani 1 1 d . . . . .
C28B C 0.4937(4) 0.69118(18) 0.01995(12) 0.0523(12) Uani 1 1 d . . . . .
H28D H 0.5023 0.6659 -0.0014 0.078 Uiso 1 1 calc GR . . . .
H28E H 0.5857 0.7027 0.0322 0.078 Uiso 1 1 calc GR . . . .
H28F H 0.4574 0.7228 0.0108 0.078 Uiso 1 1 calc GR . . . .
C29B C 0.3804(4) 0.70445(15) 0.08060(10) 0.0382(9) Uani 1 1 d . . . . .
H29D H 0.3443 0.7355 0.0705 0.057 Uiso 1 1 calc GR . . . .
H29E H 0.4724 0.7165 0.0926 0.057 Uiso 1 1 calc GR . . . .
H29F H 0.3161 0.6877 0.0993 0.057 Uiso 1 1 calc GR . . . .
C30B C 0.4626(3) 0.61697(16) 0.06334(13) 0.0471(11) Uani 1 1 d . . . . .
H30D H 0.4086 0.6006 0.0842 0.071 Uiso 1 1 calc GR . . . .
H30E H 0.5580 0.6311 0.0724 0.071 Uiso 1 1 calc GR . . . .
H30F H 0.4655 0.5896 0.0429 0.071 Uiso 1 1 calc GR . . . .
C31B C 0.2510(3) 0.64673(11) 0.21859(8) 0.0184(6) Uani 1 1 d . . . . .
C32B C 0.1655(3) 0.68514(12) 0.22963(9) 0.0212(7) Uani 1 1 d . . . . .
C33B C 0.1918(3) 0.71155(12) 0.26502(9) 0.0260(7) Uani 1 1 d . . . . .
H33B H 0.1346 0.7373 0.2728 0.031 Uiso 1 1 calc R . . . .
C34B C 0.2976(4) 0.70176(13) 0.28928(10) 0.0291(8) Uani 1 1 d . . . . .
C35B C 0.3838(3) 0.66569(12) 0.27695(9) 0.0240(7) Uani 1 1 d . . . . .
H35B H 0.4590 0.6598 0.2930 0.029 Uiso 1 1 calc R . . . .
C36B C 0.3649(3) 0.63782(12) 0.24209(9) 0.0200(6) Uani 1 1 d . . . . .
C37B C 0.0498(3) 0.69898(13) 0.20291(10) 0.0293(8) Uani 1 1 d . . . . .
C38B C -0.0227(4) 0.74491(16) 0.21946(13) 0.0516(11) Uani 1 1 d . . . . .
H38D H -0.0690 0.7335 0.2428 0.077 Uiso 1 1 calc GR . . . .
H38E H -0.0922 0.7534 0.2011 0.077 Uiso 1 1 calc GR . . . .
H38F H 0.0471 0.7771 0.2250 0.077 Uiso 1 1 calc GR . . . .
C39B C 0.1132(4) 0.71829(15) 0.16546(10) 0.0389(9) Uani 1 1 d . . . . .
H39D H 0.1753 0.7528 0.1700 0.058 Uiso 1 1 calc GR . . . .
H39E H 0.0382 0.7230 0.1475 0.058 Uiso 1 1 calc GR . . . .
H39F H 0.1667 0.6913 0.1549 0.058 Uiso 1 1 calc GR . . . .
C40B C -0.0658(3) 0.64994(15) 0.19584(11) 0.0354(9) Uani 1 1 d . . . . .
H40D H -0.0241 0.6186 0.1870 0.053 Uiso 1 1 calc GR . . . .
H40E H -0.1326 0.6583 0.1766 0.053 Uiso 1 1 calc GR . . . .
H40F H -0.1144 0.6417 0.2194 0.053 Uiso 1 1 calc GR . . . .
C41B C 0.3202(5) 0.73041(15) 0.32791(11) 0.0474(11) Uani 1 1 d . . . . .
H41D H 0.2587 0.7579 0.3302 0.071 Uiso 1 1 calc GR . . . .
H41E H 0.4178 0.7478 0.3310 0.071 Uiso 1 1 calc GR . . . .
H41F H 0.2987 0.7041 0.3475 0.071 Uiso 1 1 calc GR . . . .
C42B C 0.4641(3) 0.59886(12) 0.22941(9) 0.0226(7) Uani 1 1 d . . . . .
C43B C 0.5864(3) 0.59920(15) 0.25799(11) 0.0348(9) Uani 1 1 d . . . . .
H43D H 0.6369 0.6361 0.2618 0.052 Uiso 1 1 calc GR . . . .
H43E H 0.6501 0.5754 0.2482 0.052 Uiso 1 1 calc GR . . . .
H43F H 0.5499 0.5863 0.2821 0.052 Uiso 1 1 calc GR . . . .
C44B C 0.3862(3) 0.54043(12) 0.22611(9) 0.0240(7) Uani 1 1 d . . . . .
H44D H 0.3499 0.5299 0.2508 0.036 Uiso 1 1 calc GR . . . .
H44E H 0.4506 0.5161 0.2177 0.036 Uiso 1 1 calc GR . . . .
H44F H 0.3084 0.5381 0.2077 0.036 Uiso 1 1 calc GR . . . .
C45B C 0.5311(3) 0.61574(13) 0.19196(10) 0.0280(7) Uani 1 1 d . . . . .
H45D H 0.4580 0.6149 0.1724 0.042 Uiso 1 1 calc GR . . . .
H45E H 0.5950 0.5907 0.1845 0.042 Uiso 1 1 calc GR . . . .
H45F H 0.5833 0.6524 0.1951 0.042 Uiso 1 1 calc GR . . . .
Y1C Y 0.19760(3) 0.07264(2) 0.38607(2) 0.01823(7) Uani 1 1 d . . . . .
O1C O 0.20759(19) -0.00805(7) 0.38541(5) 0.0154(4) Uani 1 1 d . . . . .
O2C O 0.13132(19) 0.10193(8) 0.33742(6) 0.0187(4) Uani 1 1 d . . . . .
O3C O 0.25994(18) 0.12532(8) 0.43112(5) 0.0154(4) Uani 1 1 d . . . . .
C1C C 0.1956(3) -0.06042(11) 0.39426(8) 0.0137(6) Uani 1 1 d . . . . .
C2C C 0.0848(3) -0.08368(11) 0.41658(8) 0.0154(6) Uani 1 1 d . . . . .
C3C C 0.0779(3) -0.13816(12) 0.42471(9) 0.0222(7) Uani 1 1 d . . . . .
H3C H 0.0020 -0.1545 0.4390 0.027 Uiso 1 1 calc R . . . .
C4C C 0.1761(3) -0.16925(12) 0.41302(9) 0.0263(7) Uani 1 1 d . . . . .
C5C C 0.2840(3) -0.14524(12) 0.39129(9) 0.0208(7) Uani 1 1 d . . . . .
H5C H 0.3522 -0.1662 0.3830 0.025 Uiso 1 1 calc R . . . .
C6C C 0.2966(3) -0.09192(11) 0.38109(8) 0.0146(6) Uani 1 1 d . . . . .
C7C C -0.0346(3) -0.05573(12) 0.43258(8) 0.0157(6) Uani 1 1 d . . . . .
C8C C -0.0224(3) 0.00546(12) 0.42831(8) 0.0194(6) Uani 1 1 d . . . . .
H8CA H 0.0653 0.0236 0.4403 0.029 Uiso 1 1 calc GR . . . .
H8CB H -0.1013 0.0187 0.4405 0.029 Uiso 1 1 calc GR . . . .
H8CC H -0.0234 0.0132 0.4014 0.029 Uiso 1 1 calc GR . . . .
C9C C -0.1743(3) -0.08178(14) 0.41364(9) 0.0272(7) Uani 1 1 d . . . . .
H9CA H -0.1725 -0.0751 0.3866 0.041 Uiso 1 1 calc GR . . . .
H9CB H -0.2507 -0.0660 0.4251 0.041 Uiso 1 1 calc GR . . . .
H9CC H -0.1885 -0.1208 0.4172 0.041 Uiso 1 1 calc GR . . . .
C10C C -0.0426(3) -0.06452(13) 0.47544(8) 0.0228(7) Uani 1 1 d . . . . .
H10G H -0.0688 -0.1031 0.4796 0.034 Uiso 1 1 calc GR . . . .
H10H H -0.1129 -0.0446 0.4863 0.034 Uiso 1 1 calc GR . . . .
H10I H 0.0487 -0.0514 0.4876 0.034 Uiso 1 1 calc GR . . . .
C11C C 0.1661(4) -0.22731(13) 0.42358(12) 0.0466(11) Uani 1 1 d . . . . .
H11G H 0.1006 -0.2342 0.4442 0.070 Uiso 1 1 calc GR . . . .
H11H H 0.2584 -0.2344 0.4318 0.070 Uiso 1 1 calc GR . . . .
H11I H 0.1327 -0.2511 0.4016 0.070 Uiso 1 1 calc GR . . . .
C12C C 0.4147(3) -0.06815(12) 0.35532(8) 0.0177(6) Uani 1 1 d . . . . .
C13C C 0.5127(3) -0.10917(13) 0.34505(9) 0.0261(7) Uani 1 1 d . . . . .
H13G H 0.5558 -0.1201 0.3682 0.039 Uiso 1 1 calc GR . . . .
H13H H 0.5858 -0.0925 0.3286 0.039 Uiso 1 1 calc GR . . . .
H13I H 0.4589 -0.1410 0.3318 0.039 Uiso 1 1 calc GR . . . .
C14C C 0.3516(3) -0.05261(14) 0.31809(9) 0.0255(7) Uani 1 1 d . . . . .
H14G H 0.3015 -0.0851 0.3048 0.038 Uiso 1 1 calc GR . . . .
H14H H 0.4265 -0.0357 0.3023 0.038 Uiso 1 1 calc GR . . . .
H14I H 0.2866 -0.0271 0.3234 0.038 Uiso 1 1 calc GR . . . .
C15C C 0.5068(3) -0.01922(12) 0.37547(9) 0.0216(7) Uani 1 1 d . . . . .
H15G H 0.4522 0.0103 0.3791 0.032 Uiso 1 1 calc GR . . . .
H15H H 0.5876 -0.0073 0.3600 0.032 Uiso 1 1 calc GR . . . .
H15I H 0.5390 -0.0296 0.4001 0.032 Uiso 1 1 calc GR . . . .
C16C C 0.1109(3) 0.10856(11) 0.29980(8) 0.0150(6) Uani 1 1 d . . . . .
C17C C -0.0209(3) 0.09012(11) 0.28304(8) 0.0151(6) Uani 1 1 d . . . . .
C18C C -0.0396(3) 0.09931(11) 0.24480(8) 0.0188(6) Uani 1 1 d . . . . .
H18C H -0.1285 0.0874 0.2330 0.023 Uiso 1 1 calc R . . . .
C19C C 0.0670(3) 0.12520(12) 0.22332(8) 0.0200(6) Uani 1 1 d . . . . .
C20C C 0.1960(3) 0.14139(11) 0.24071(9) 0.0196(6) Uani 1 1 d . . . . .
H20C H 0.2701 0.1584 0.2261 0.023 Uiso 1 1 calc R . . . .
C21C C 0.2221(3) 0.13381(11) 0.27889(8) 0.0169(6) Uani 1 1 d . . . . .
C22C C -0.1415(3) 0.05953(11) 0.30502(8) 0.0167(6) Uani 1 1 d . . . . .
C23C C -0.2758(3) 0.04445(14) 0.28065(9) 0.0282(8) Uani 1 1 d . . . . .
H23G H -0.3048 0.0773 0.2712 0.042 Uiso 1 1 calc GR . . . .
H23H H -0.3499 0.0257 0.2959 0.042 Uiso 1 1 calc GR . . . .
H23I H -0.2583 0.0207 0.2592 0.042 Uiso 1 1 calc GR . . . .
C24C C -0.1007(3) 0.00614(11) 0.31767(9) 0.0209(6) Uani 1 1 d . . . . .
H24G H -0.0911 -0.0174 0.2954 0.031 Uiso 1 1 calc GR . . . .
H24H H -0.1733 -0.0118 0.3338 0.031 Uiso 1 1 calc GR . . . .
H24I H -0.0117 0.0135 0.3319 0.031 Uiso 1 1 calc GR . . . .
C25C C -0.1776(3) 0.09482(13) 0.33917(9) 0.0244(7) Uani 1 1 d . . . . .
H25G H -0.0944 0.1052 0.3556 0.037 Uiso 1 1 calc GR . . . .
H25H H -0.2518 0.0742 0.3535 0.037 Uiso 1 1 calc GR . . . .
H25I H -0.2095 0.1274 0.3301 0.037 Uiso 1 1 calc GR . . . .
C26C C 0.0393(4) 0.13399(14) 0.18204(9) 0.0310(8) Uani 1 1 d . . . . .
H26G H 0.0019 0.0994 0.1691 0.046 Uiso 1 1 calc GR . . . .
H26H H 0.1268 0.1493 0.1704 0.046 Uiso 1 1 calc GR . . . .
H26I H -0.0285 0.1590 0.1799 0.046 Uiso 1 1 calc GR . . . .
C27C C 0.3670(3) 0.15521(13) 0.29664(9) 0.0216(7) Uani 1 1 d . . . . .
C28C C 0.4805(3) 0.16292(18) 0.26720(11) 0.0450(10) Uani 1 1 d . . . . .
H28G H 0.4800 0.1289 0.2525 0.067 Uiso 1 1 calc GR . . . .
H28H H 0.5719 0.1735 0.2799 0.067 Uiso 1 1 calc GR . . . .
H28I H 0.4626 0.1912 0.2503 0.067 Uiso 1 1 calc GR . . . .
C29C C 0.3616(4) 0.21035(16) 0.31661(13) 0.0486(11) Uani 1 1 d . . . . .
H29G H 0.3467 0.2366 0.2978 0.073 Uiso 1 1 calc GR . . . .
H29H H 0.4501 0.2227 0.3305 0.073 Uiso 1 1 calc GR . . . .
H29I H 0.2847 0.2069 0.3343 0.073 Uiso 1 1 calc GR . . . .
C30C C 0.4178(3) 0.11831(18) 0.32625(12) 0.0496(11) Uani 1 1 d . . . . .
H30G H 0.3924 0.1301 0.3516 0.074 Uiso 1 1 calc GR . . . .
H30H H 0.5195 0.1206 0.3252 0.074 Uiso 1 1 calc GR . . . .
H30I H 0.3736 0.0809 0.3207 0.074 Uiso 1 1 calc GR . . . .
C31C C 0.2890(3) 0.15378(11) 0.46433(8) 0.0138(6) Uani 1 1 d . . . . .
C32C C 0.2053(3) 0.19297(11) 0.47550(8) 0.0162(6) Uani 1 1 d . . . . .
C33C C 0.2327(3) 0.21849(12) 0.51125(9) 0.0208(7) Uani 1 1 d . . . . .
H33C H 0.1761 0.2442 0.5195 0.025 Uiso 1 1 calc R . . . .
C34C C 0.3390(3) 0.20787(12) 0.53519(8) 0.0210(7) Uani 1 1 d . . . . .
C35C C 0.4237(3) 0.17121(12) 0.52261(8) 0.0192(6) Uani 1 1 d . . . . .
H35C H 0.4985 0.1645 0.5386 0.023 Uiso 1 1 calc R . . . .
C36C C 0.4029(3) 0.14383(11) 0.48738(8) 0.0144(6) Uani 1 1 d . . . . .
C37C C 0.0907(3) 0.20831(12) 0.44933(9) 0.0213(7) Uani 1 1 d . . . . .
C38C C 0.0201(4) 0.25381(15) 0.46675(11) 0.0377(9) Uani 1 1 d . . . . .
H38G H -0.0263 0.2417 0.4899 0.056 Uiso 1 1 calc GR . . . .
H38H H -0.0492 0.2632 0.4487 0.056 Uiso 1 1 calc GR . . . .
H38I H 0.0907 0.2856 0.4728 0.056 Uiso 1 1 calc GR . . . .
C39C C 0.1563(3) 0.22933(14) 0.41238(9) 0.0287(8) Uani 1 1 d . . . . .
H39G H 0.2239 0.2621 0.4181 0.043 Uiso 1 1 calc GR . . . .
H39H H 0.0827 0.2376 0.3952 0.043 Uiso 1 1 calc GR . . . .
H39I H 0.2039 0.2016 0.4004 0.043 Uiso 1 1 calc GR . . . .
C40C C -0.0253(3) 0.16001(14) 0.44117(10) 0.0311(8) Uani 1 1 d . . . . .
H40G H 0.0151 0.1296 0.4302 0.047 Uiso 1 1 calc GR . . . .
H40H H -0.0943 0.1701 0.4233 0.047 Uiso 1 1 calc GR . . . .
H40I H -0.0710 0.1494 0.4648 0.047 Uiso 1 1 calc GR . . . .
C41C C 0.3651(4) 0.23598(14) 0.57394(9) 0.0337(8) Uani 1 1 d . . . . .
H41G H 0.4594 0.2568 0.5754 0.051 Uiso 1 1 calc GR . . . .
H41H H 0.3562 0.2089 0.5933 0.051 Uiso 1 1 calc GR . . . .
H41I H 0.2964 0.2604 0.5781 0.051 Uiso 1 1 calc GR . . . .
C42C C 0.4985(3) 0.10293(12) 0.47500(9) 0.0190(6) Uani 1 1 d . . . . .
C43C C 0.6205(3) 0.10224(14) 0.50340(10) 0.0293(8) Uani 1 1 d . . . . .
H43G H 0.6737 0.1387 0.5069 0.044 Uiso 1 1 calc GR . . . .
H43H H 0.6818 0.0775 0.4937 0.044 Uiso 1 1 calc GR . . . .
H43I H 0.5836 0.0901 0.5277 0.044 Uiso 1 1 calc GR . . . .
C44C C 0.4151(3) 0.04567(12) 0.47224(9) 0.0227(7) Uani 1 1 d . . . . .
H44G H 0.3807 0.0357 0.4972 0.034 Uiso 1 1 calc GR . . . .
H44H H 0.4755 0.0201 0.4632 0.034 Uiso 1 1 calc GR . . . .
H44I H 0.3357 0.0446 0.4545 0.034 Uiso 1 1 calc GR . . . .
C45C C 0.5652(3) 0.11802(13) 0.43680(9) 0.0234(7) Uani 1 1 d . . . . .
H45G H 0.4914 0.1200 0.4178 0.035 Uiso 1 1 calc GR . . . .
H45H H 0.6210 0.0904 0.4286 0.035 Uiso 1 1 calc GR . . . .
H45I H 0.6255 0.1532 0.4398 0.035 Uiso 1 1 calc GR . . . .
Y1D Y 0.22593(3) 0.58188(2) 0.63383(2) 0.01780(7) Uani 1 1 d . . . . .
O1D O 0.23502(19) 0.50105(8) 0.63367(6) 0.0179(4) Uani 1 1 d . . . . .
O2D O 0.15208(18) 0.61090(8) 0.58580(5) 0.0155(4) Uani 1 1 d . . . . .
O3D O 0.28463(19) 0.63425(8) 0.67921(6) 0.0173(4) Uani 1 1 d . . . . .
C1D C 0.2200(3) 0.44856(11) 0.64261(8) 0.0139(6) Uani 1 1 d . . . . .
C2D C 0.1082(3) 0.42599(11) 0.66437(8) 0.0149(6) Uani 1 1 d . . . . .
C3D C 0.0965(3) 0.37084(12) 0.67174(9) 0.0207(7) Uani 1 1 d . . . . .
H3D H 0.0201 0.3549 0.6860 0.025 Uiso 1 1 calc R . . . .
C4D C 0.1919(3) 0.33883(12) 0.65909(9) 0.0244(7) Uani 1 1 d . . . . .
C5D C 0.3019(3) 0.36244(12) 0.63820(9) 0.0205(7) Uani 1 1 d . . . . .
H5D H 0.3685 0.3409 0.6297 0.025 Uiso 1 1 calc R . . . .
C6D C 0.3194(3) 0.41634(11) 0.62902(8) 0.0160(6) Uani 1 1 d . . . . .
C7D C -0.0068(3) 0.45546(12) 0.68185(8) 0.0178(6) Uani 1 1 d . . . . .
C8D C 0.0053(3) 0.51668(11) 0.67664(8) 0.0193(6) Uani 1 1 d . . . . .
H8DA H 0.0955 0.5349 0.6871 0.029 Uiso 1 1 calc GR . . . .
H8DB H -0.0705 0.5306 0.6898 0.029 Uiso 1 1 calc GR . . . .
H8DC H -0.0013 0.5234 0.6497 0.029 Uiso 1 1 calc GR . . . .
C9D C -0.1511(3) 0.42997(13) 0.66478(9) 0.0233(7) Uani 1 1 d . . . . .
H9DA H -0.1538 0.4359 0.6376 0.035 Uiso 1 1 calc GR . . . .
H9DB H -0.2243 0.4468 0.6771 0.035 Uiso 1 1 calc GR . . . .
H9DC H -0.1668 0.3911 0.6688 0.035 Uiso 1 1 calc GR . . . .
C10D C -0.0071(3) 0.44713(12) 0.72471(8) 0.0215(7) Uani 1 1 d . . . . .
H10J H -0.0336 0.4086 0.7292 0.032 Uiso 1 1 calc GR . . . .
H10K H -0.0743 0.4676 0.7366 0.032 Uiso 1 1 calc GR . . . .
H10L H 0.0865 0.4599 0.7356 0.032 Uiso 1 1 calc GR . . . .
C11D C 0.1756(4) 0.27954(13) 0.66772(11) 0.0407(10) Uani 1 1 d . . . . .
H11J H 0.1155 0.2728 0.6895 0.061 Uiso 1 1 calc GR . . . .
H11K H 0.2675 0.2698 0.6735 0.061 Uiso 1 1 calc GR . . . .
H11L H 0.1332 0.2577 0.6457 0.061 Uiso 1 1 calc GR . . . .
C12D C 0.4407(3) 0.43999(12) 0.60452(9) 0.0189(6) Uani 1 1 d . . . . .
C13D C 0.5385(3) 0.39881(13) 0.59483(10) 0.0263(7) Uani 1 1 d . . . . .
H13J H 0.5757 0.3862 0.6182 0.039 Uiso 1 1 calc GR . . . .
H13K H 0.6159 0.4160 0.5799 0.039 Uiso 1 1 calc GR . . . .
H13L H 0.4862 0.3680 0.5802 0.039 Uiso 1 1 calc GR . . . .
C14D C 0.3816(3) 0.45622(13) 0.56684(8) 0.0233(7) Uani 1 1 d . . . . .
H14J H 0.3349 0.4238 0.5527 0.035 Uiso 1 1 calc GR . . . .
H14K H 0.4579 0.4743 0.5520 0.035 Uiso 1 1 calc GR . . . .
H14L H 0.3141 0.4809 0.5718 0.035 Uiso 1 1 calc GR . . . .
C15D C 0.5320(3) 0.48836(12) 0.62519(9) 0.0223(7) Uani 1 1 d . . . . .
H15J H 0.4785 0.5183 0.6282 0.033 Uiso 1 1 calc GR . . . .
H15K H 0.6150 0.4999 0.6104 0.033 Uiso 1 1 calc GR . . . .
H15L H 0.5609 0.4778 0.6501 0.033 Uiso 1 1 calc GR . . . .
C16D C 0.1321(3) 0.61611(11) 0.54843(8) 0.0130(6) Uani 1 1 d . . . . .
C17D C -0.0008(3) 0.59661(11) 0.53115(8) 0.0135(6) Uani 1 1 d . . . . .
C18D C -0.0182(3) 0.60326(11) 0.49285(8) 0.0160(6) Uani 1 1 d . . . . .
H18D H -0.1070 0.5906 0.4812 0.019 Uiso 1 1 calc R . . . .
C19D C 0.0883(3) 0.62759(11) 0.47074(8) 0.0174(6) Uani 1 1 d . . . . .
C20D C 0.2174(3) 0.64537(11) 0.48815(8) 0.0162(6) Uani 1 1 d . . . . .
H20D H 0.2915 0.6618 0.4733 0.019 Uiso 1 1 calc R . . . .
C21D C 0.2430(3) 0.64007(11) 0.52666(8) 0.0142(6) Uani 1 1 d . . . . .
C22D C -0.1204(3) 0.56739(12) 0.55423(8) 0.0169(6) Uani 1 1 d . . . . .
C23D C -0.2551(3) 0.55190(14) 0.53003(9) 0.0259(7) Uani 1 1 d . . . . .
H23J H -0.2831 0.5845 0.5199 0.039 Uiso 1 1 calc GR . . . .
H23K H -0.3295 0.5342 0.5457 0.039 Uiso 1 1 calc GR . . . .
H23L H -0.2385 0.5271 0.5091 0.039 Uiso 1 1 calc GR . . . .
C24D C -0.0803(3) 0.51403(12) 0.56726(9) 0.0199(6) Uani 1 1 d . . . . .
H24J H -0.0749 0.4896 0.5452 0.030 Uiso 1 1 calc GR . . . .
H24K H -0.1512 0.4972 0.5843 0.030 Uiso 1 1 calc GR . . . .
H24L H 0.0106 0.5212 0.5806 0.030 Uiso 1 1 calc GR . . . .
C25D C -0.1559(3) 0.60369(12) 0.58742(9) 0.0212(7) Uani 1 1 d . . . . .
H25J H -0.0721 0.6152 0.6034 0.032 Uiso 1 1 calc GR . . . .
H25K H -0.2288 0.5835 0.6023 0.032 Uiso 1 1 calc GR . . . .
H25L H -0.1894 0.6355 0.5777 0.032 Uiso 1 1 calc GR . . . .
C26D C 0.0629(3) 0.63267(13) 0.42895(9) 0.0255(7) Uani 1 1 d . . . . .
H26J H -0.0043 0.6575 0.4252 0.038 Uiso 1 1 calc GR . . . .
H26K H 0.0255 0.5971 0.4174 0.038 Uiso 1 1 calc GR . . . .
H26L H 0.1512 0.6467 0.4172 0.038 Uiso 1 1 calc GR . . . .
C27D C 0.3876(3) 0.66323(12) 0.54496(9) 0.0188(6) Uani 1 1 d . . . . .
C28D C 0.5012(3) 0.67081(16) 0.51487(10) 0.0365(9) Uani 1 1 d . . . . .
H28J H 0.5049 0.6361 0.5015 0.055 Uiso 1 1 calc GR . . . .
H28K H 0.5921 0.6841 0.5272 0.055 Uiso 1 1 calc GR . . . .
H28L H 0.4789 0.6971 0.4968 0.055 Uiso 1 1 calc GR . . . .
C29D C 0.3783(4) 0.71859(14) 0.56382(12) 0.0420(10) Uani 1 1 d . . . . .
H29J H 0.3567 0.7433 0.5446 0.063 Uiso 1 1 calc GR . . . .
H29K H 0.4678 0.7331 0.5765 0.063 Uiso 1 1 calc GR . . . .
H29L H 0.3044 0.7147 0.5825 0.063 Uiso 1 1 calc GR . . . .
C30D C 0.4397(3) 0.62642(15) 0.57432(10) 0.0338(9) Uani 1 1 d . . . . .
H30J H 0.4126 0.6374 0.5996 0.051 Uiso 1 1 calc GR . . . .
H30K H 0.5417 0.6297 0.5736 0.051 Uiso 1 1 calc GR . . . .
H30L H 0.3979 0.5888 0.5684 0.051 Uiso 1 1 calc GR . . . .
C31D C 0.3124(3) 0.66230(11) 0.71277(8) 0.0144(6) Uani 1 1 d . . . . .
C32D C 0.2285(3) 0.70111(11) 0.72438(9) 0.0190(6) Uani 1 1 d . . . . .
C33D C 0.2552(3) 0.72608(12) 0.76001(9) 0.0234(7) Uani 1 1 d . . . . .
H33D H 0.1984 0.7517 0.7683 0.028 Uiso 1 1 calc R . . . .
C34D C 0.3605(3) 0.71533(12) 0.78405(9) 0.0241(7) Uani 1 1 d . . . . .
C35D C 0.4450(3) 0.67849(12) 0.77159(9) 0.0212(6) Uani 1 1 d . . . . .
H35D H 0.5192 0.6716 0.7877 0.025 Uiso 1 1 calc R . . . .
C36D C 0.4245(3) 0.65131(11) 0.73624(8) 0.0168(6) Uani 1 1 d . . . . .
C37D C 0.1135(3) 0.71650(12) 0.69773(10) 0.0241(7) Uani 1 1 d . . . . .
C38D C 0.0409(4) 0.76110(15) 0.71600(12) 0.0419(10) Uani 1 1 d . . . . .
H38J H -0.0023 0.7484 0.7395 0.063 Uiso 1 1 calc GR . . . .
H38K H -0.0313 0.7698 0.6985 0.063 Uiso 1 1 calc GR . . . .
H38L H 0.1099 0.7935 0.7216 0.063 Uiso 1 1 calc GR . . . .
C39D C 0.1794(3) 0.73804(14) 0.66140(10) 0.0321(8) Uani 1 1 d . . . . .
H39J H 0.2482 0.7703 0.6675 0.048 Uiso 1 1 calc GR . . . .
H39K H 0.1066 0.7473 0.6444 0.048 Uiso 1 1 calc GR . . . .
H39L H 0.2258 0.7103 0.6490 0.048 Uiso 1 1 calc GR . . . .
C40D C -0.0019(3) 0.66781(13) 0.68859(11) 0.0318(8) Uani 1 1 d . . . . .
H40J H 0.0392 0.6384 0.6764 0.048 Uiso 1 1 calc GR . . . .
H40K H -0.0725 0.6786 0.6715 0.048 Uiso 1 1 calc GR . . . .
H40L H -0.0458 0.6554 0.7120 0.048 Uiso 1 1 calc GR . . . .
C41D C 0.3864(4) 0.74369(15) 0.82296(10) 0.0382(9) Uani 1 1 d . . . . .
H41J H 0.4694 0.7715 0.8225 0.057 Uiso 1 1 calc GR . . . .
H41K H 0.4013 0.7172 0.8417 0.057 Uiso 1 1 calc GR . . . .
H41L H 0.3052 0.7606 0.8298 0.057 Uiso 1 1 calc GR . . . .
C42D C 0.5200(3) 0.61056(12) 0.72387(9) 0.0197(6) Uani 1 1 d . . . . .
C43D C 0.6412(3) 0.60906(14) 0.75255(10) 0.0306(8) Uani 1 1 d . . . . .
H43J H 0.6985 0.6449 0.7552 0.046 Uiso 1 1 calc GR . . . .
H43K H 0.6988 0.5825 0.7435 0.046 Uiso 1 1 calc GR . . . .
H43L H 0.6031 0.5988 0.7771 0.046 Uiso 1 1 calc GR . . . .
C44D C 0.4352(3) 0.55316(12) 0.72109(9) 0.0228(7) Uani 1 1 d . . . . .
H44J H 0.3994 0.5435 0.7460 0.034 Uiso 1 1 calc GR . . . .
H44K H 0.4955 0.5274 0.7125 0.034 Uiso 1 1 calc GR . . . .
H44L H 0.3568 0.5521 0.7030 0.034 Uiso 1 1 calc GR . . . .
C45D C 0.5894(3) 0.62503(13) 0.68625(9) 0.0265(7) Uani 1 1 d . . . . .
H45J H 0.5172 0.6264 0.6667 0.040 Uiso 1 1 calc GR . . . .
H45K H 0.6465 0.5975 0.6788 0.040 Uiso 1 1 calc GR . . . .
H45L H 0.6489 0.6604 0.6893 0.040 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
Y1A O1A 2.0378(19) . ?
Y1A O2A 2.038(2) . ?
Y1A O3A 2.043(2) . ?
O1A C1A 1.355(3) . ?
O2A C16A 1.359(3) . ?
O3A C31A 1.361(3) . ?
C1A C2A 1.408(4) . ?
C1A C6A 1.424(4) . ?
C2A C3A 1.400(4) . ?
C2A C7A 1.553(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.382(4) . ?
C4A C5A 1.380(4) . ?
C4A C11A 1.509(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(4) . ?
C6A C12A 1.537(4) . ?
C7A C8A 1.525(4) . ?
C7A C9A 1.536(4) . ?
C7A C10A 1.542(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.543(4) . ?
C12A C14A 1.534(4) . ?
C12A C15A 1.533(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.406(4) . ?
C16A C21A 1.406(4) . ?
C17A C18A 1.403(4) . ?
C17A C22A 1.530(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.381(4) . ?
C19A C20A 1.375(4) . ?
C19A C26A 1.514(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.405(4) . ?
C21A C27A 1.538(4) . ?
C22A C23A 1.541(4) . ?
C22A C24A 1.526(4) . ?
C22A C25A 1.550(4) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.533(5) . ?
C27A C29A 1.525(5) . ?
C27A C30A 1.543(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.420(4) . ?
C31A C36A 1.413(4) . ?
C32A C33A 1.398(4) . ?
C32A C37A 1.533(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.379(5) . ?
C34A C35A 1.391(4) . ?
C34A C41A 1.512(4) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.394(4) . ?
C36A C42A 1.541(4) . ?
C37A C38A 1.536(4) . ?
C37A C40A 1.534(5) . ?
C37A C39A 1.542(5) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A C43A 1.540(4) . ?
C42A C44A 1.535(4) . ?
C42A C45A 1.547(4) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
Y1B O1B 2.043(2) . ?
Y1B O2B 2.041(2) . ?
Y1B O3B 2.046(2) . ?
O1B C1B 1.357(3) . ?
O2B C16B 1.353(3) . ?
O3B C31B 1.355(3) . ?
C1B C2B 1.396(4) . ?
C1B C6B 1.429(4) . ?
C2B C3B 1.402(4) . ?
C2B C7B 1.549(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.382(4) . ?
C4B C5B 1.381(4) . ?
C4B C11B 1.514(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(4) . ?
C6B C12B 1.537(4) . ?
C7B C8B 1.548(4) . ?
C7B C9B 1.545(4) . ?
C7B C10B 1.539(4) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.541(4) . ?
C12B C14B 1.531(4) . ?
C12B C15B 1.542(4) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.417(4) . ?
C16B C21B 1.416(4) . ?
C17B C18B 1.392(4) . ?
C17B C22B 1.542(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.378(4) . ?
C19B C20B 1.389(4) . ?
C19B C26B 1.507(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.389(4) . ?
C21B C27B 1.542(4) . ?
C22B C23B 1.538(4) . ?
C22B C24B 1.535(4) . ?
C22B C25B 1.540(4) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.530(5) . ?
C27B C29B 1.525(5) . ?
C27B C30B 1.532(5) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.412(4) . ?
C31B C36B 1.421(4) . ?
C32B C33B 1.394(4) . ?
C32B C37B 1.543(4) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.382(5) . ?
C34B C35B 1.387(4) . ?
C34B C41B 1.516(5) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.388(4) . ?
C36B C42B 1.534(4) . ?
C37B C38B 1.541(4) . ?
C37B C39B 1.537(5) . ?
C37B C40B 1.539(5) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B C43B 1.542(4) . ?
C42B C44B 1.540(4) . ?
C42B C45B 1.534(4) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
Y1C O1C 2.0390(18) . ?
Y1C O2C 2.031(2) . ?
Y1C O3C 2.0498(19) . ?
O1C C1C 1.350(3) . ?
O2C C16C 1.363(3) . ?
O3C C31C 1.353(3) . ?
C1C C2C 1.412(4) . ?
C1C C6C 1.424(4) . ?
C2C C3C 1.399(4) . ?
C2C C7C 1.548(4) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.379(4) . ?
C4C C5C 1.386(4) . ?
C4C C11C 1.506(4) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.386(4) . ?
C6C C12C 1.540(4) . ?
C7C C8C 1.534(4) . ?
C7C C9C 1.538(4) . ?
C7C C10C 1.544(4) . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C H9CA 0.9800 . ?
C9C H9CB 0.9800 . ?
C9C H9CC 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C12C C13C 1.542(4) . ?
C12C C14C 1.532(4) . ?
C12C C15C 1.542(4) . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C C17C 1.402(4) . ?
C16C C21C 1.403(4) . ?
C17C C18C 1.396(4) . ?
C17C C22C 1.538(4) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.390(4) . ?
C19C C20C 1.378(4) . ?
C19C C26C 1.512(4) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.397(4) . ?
C21C C27C 1.536(4) . ?
C22C C23C 1.536(4) . ?
C22C C24C 1.534(4) . ?
C22C C25C 1.547(4) . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C28C 1.526(4) . ?
C27C C29C 1.536(5) . ?
C27C C30C 1.548(5) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C C32C 1.416(4) . ?
C31C C36C 1.419(4) . ?
C32C C33C 1.397(4) . ?
C32C C37C 1.536(4) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.386(4) . ?
C34C C35C 1.389(4) . ?
C34C C41C 1.516(4) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.395(4) . ?
C36C C42C 1.541(4) . ?
C37C C38C 1.533(4) . ?
C37C C39C 1.542(4) . ?
C37C C40C 1.534(4) . ?
C38C H38G 0.9800 . ?
C38C H38H 0.9800 . ?
C38C H38I 0.9800 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C H41G 0.9800 . ?
C41C H41H 0.9800 . ?
C41C H41I 0.9800 . ?
C42C C43C 1.539(4) . ?
C42C C44C 1.533(4) . ?
C42C C45C 1.546(4) . ?
C43C H43G 0.9800 . ?
C43C H43H 0.9800 . ?
C43C H43I 0.9800 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C45C H45G 0.9800 . ?
C45C H45H 0.9800 . ?
C45C H45I 0.9800 . ?
Y1D O1D 2.0414(19) . ?
Y1D O2D 2.0368(19) . ?
Y1D O3D 2.048(2) . ?
O1D C1D 1.352(3) . ?
O2D C16D 1.348(3) . ?
O3D C31D 1.357(3) . ?
C1D C2D 1.402(4) . ?
C1D C6D 1.428(4) . ?
C2D C3D 1.405(4) . ?
C2D C7D 1.554(4) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.384(4) . ?
C4D C5D 1.380(4) . ?
C4D C11D 1.514(4) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.388(4) . ?
C6D C12D 1.534(4) . ?
C7D C8D 1.540(4) . ?
C7D C9D 1.546(4) . ?
C7D C10D 1.541(4) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C12D C13D 1.539(4) . ?
C12D C14D 1.536(4) . ?
C12D C15D 1.537(4) . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C16D C17D 1.422(4) . ?
C16D C21D 1.407(4) . ?
C17D C18D 1.383(4) . ?
C17D C22D 1.540(4) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.388(4) . ?
C19D C20D 1.386(4) . ?
C19D C26D 1.509(4) . ?
C20D H20D 0.9500 . ?
C20D C21D 1.397(4) . ?
C21D C27D 1.550(4) . ?
C22D C23D 1.537(4) . ?
C22D C24D 1.535(4) . ?
C22D C25D 1.534(4) . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D H25J 0.9800 . ?
C25D H25K 0.9800 . ?
C25D H25L 0.9800 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27D C28D 1.544(4) . ?
C27D C29D 1.532(4) . ?
C27D C30D 1.545(4) . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D H29J 0.9800 . ?
C29D H29K 0.9800 . ?
C29D H29L 0.9800 . ?
C30D H30J 0.9800 . ?
C30D H30K 0.9800 . ?
C30D H30L 0.9800 . ?
C31D C32D 1.415(4) . ?
C31D C36D 1.422(4) . ?
C32D C33D 1.387(4) . ?
C32D C37D 1.550(4) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.382(4) . ?
C34D C35D 1.390(4) . ?
C34D C41D 1.523(4) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.397(4) . ?
C36D C42D 1.538(4) . ?
C37D C38D 1.539(4) . ?
C37D C39D 1.529(4) . ?
C37D C40D 1.542(4) . ?
C38D H38J 0.9800 . ?
C38D H38K 0.9800 . ?
C38D H38L 0.9800 . ?
C39D H39J 0.9800 . ?
C39D H39K 0.9800 . ?
C39D H39L 0.9800 . ?
C40D H40J 0.9800 . ?
C40D H40K 0.9800 . ?
C40D H40L 0.9800 . ?
C41D H41J 0.9800 . ?
C41D H41K 0.9800 . ?
C41D H41L 0.9800 . ?
C42D C43D 1.544(4) . ?
C42D C44D 1.541(4) . ?
C42D C45D 1.535(4) . ?
C43D H43J 0.9800 . ?
C43D H43K 0.9800 . ?
C43D H43L 0.9800 . ?
C44D H44J 0.9800 . ?
C44D H44K 0.9800 . ?
C44D H44L 0.9800 . ?
C45D H45J 0.9800 . ?
C45D H45K 0.9800 . ?
C45D H45L 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
O1A Y1A O2A 114.76(8) . . ?
O1A Y1A O3A 115.93(8) . . ?
O2A Y1A O3A 117.04(8) . . ?
C1A O1A Y1A 162.91(17) . . ?
C16A O2A Y1A 160.70(18) . . ?
C31A O3A Y1A 170.88(18) . . ?
O1A C1A C2A 120.2(2) . . ?
O1A C1A C6A 119.1(2) . . ?
C2A C1A C6A 120.8(2) . . ?
C1A C2A C7A 127.6(3) . . ?
C3A C2A C1A 117.6(2) . . ?
C3A C2A C7A 114.8(2) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A C2A 122.8(3) . . ?
C4A C3A H3A 118.6 . . ?
C3A C4A C11A 120.5(3) . . ?
C5A C4A C3A 118.0(3) . . ?
C5A C4A C11A 121.5(3) . . ?
C4A C5A H5A 118.5 . . ?
C4A C5A C6A 123.1(3) . . ?
C6A C5A H5A 118.5 . . ?
C1A C6A C12A 121.8(2) . . ?
C5A C6A C1A 117.7(3) . . ?
C5A C6A C12A 120.5(2) . . ?
C8A C7A C2A 117.3(2) . . ?
C8A C7A C9A 106.5(2) . . ?
C8A C7A C10A 106.1(2) . . ?
C9A C7A C2A 109.5(2) . . ?
C9A C7A C10A 108.9(2) . . ?
C10A C7A C2A 108.3(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C4A C11A H11A 109.5 . . ?
C4A C11A H11B 109.5 . . ?
C4A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6A C12A C13A 112.4(2) . . ?
C14A C12A C6A 110.0(2) . . ?
C14A C12A C13A 106.0(2) . . ?
C15A C12A C6A 110.6(2) . . ?
C15A C12A C13A 107.2(2) . . ?
C15A C12A C14A 110.6(3) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O2A C16A C17A 118.8(2) . . ?
O2A C16A C21A 119.8(3) . . ?
C17A C16A C21A 121.4(3) . . ?
C16A C17A C22A 122.2(3) . . ?
C18A C17A C16A 117.8(3) . . ?
C18A C17A C22A 120.0(3) . . ?
C17A C18A H18A 118.9 . . ?
C19A C18A C17A 122.2(3) . . ?
C19A C18A H18A 118.9 . . ?
C18A C19A C26A 119.7(3) . . ?
C20A C19A C18A 118.5(3) . . ?
C20A C19A C26A 121.8(3) . . ?
C19A C20A H20A 118.7 . . ?
C19A C20A C21A 122.6(3) . . ?
C21A C20A H20A 118.7 . . ?
C16A C21A C27A 121.7(3) . . ?
C20A C21A C16A 117.4(3) . . ?
C20A C21A C27A 120.9(3) . . ?
C17A C22A C23A 112.4(3) . . ?
C17A C22A C25A 110.3(2) . . ?
C23A C22A C25A 105.8(3) . . ?
C24A C22A C17A 110.4(2) . . ?
C24A C22A C23A 105.8(3) . . ?
C24A C22A C25A 112.0(3) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C25A H25A 109.5 . . ?
C22A C25A H25B 109.5 . . ?
C22A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C19A C26A H26A 109.5 . . ?
C19A C26A H26B 109.5 . . ?
C19A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C21A C27A C30A 110.4(3) . . ?
C28A C27A C21A 112.4(3) . . ?
C28A C27A C30A 105.5(3) . . ?
C29A C27A C21A 110.6(3) . . ?
C29A C27A C28A 107.3(3) . . ?
C29A C27A C30A 110.6(3) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O3A C31A C32A 118.9(3) . . ?
O3A C31A C36A 119.9(2) . . ?
C36A C31A C32A 121.1(3) . . ?
C31A C32A C37A 121.7(3) . . ?
C33A C32A C31A 117.4(3) . . ?
C33A C32A C37A 120.9(3) . . ?
C32A C33A H33A 118.7 . . ?
C34A C33A C32A 122.5(3) . . ?
C34A C33A H33A 118.7 . . ?
C33A C34A C35A 118.7(3) . . ?
C33A C34A C41A 121.6(3) . . ?
C35A C34A C41A 119.7(3) . . ?
C34A C35A H35A 118.9 . . ?
C34A C35A C36A 122.2(3) . . ?
C36A C35A H35A 118.9 . . ?
C31A C36A C42A 121.9(3) . . ?
C35A C36A C31A 117.9(3) . . ?
C35A C36A C42A 120.2(3) . . ?
C32A C37A C38A 112.3(3) . . ?
C32A C37A C40A 111.3(3) . . ?
C32A C37A C39A 109.7(3) . . ?
C38A C37A C39A 106.5(3) . . ?
C40A C37A C38A 106.2(3) . . ?
C40A C37A C39A 110.7(3) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C34A C41A H41A 109.5 . . ?
C34A C41A H41B 109.5 . . ?
C34A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C36A C42A C45A 109.9(2) . . ?
C43A C42A C36A 112.1(3) . . ?
C43A C42A C45A 106.4(2) . . ?
C44A C42A C36A 110.1(2) . . ?
C44A C42A C43A 107.0(2) . . ?
C44A C42A C45A 111.2(3) . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42A C45A H45A 109.5 . . ?
C42A C45A H45B 109.5 . . ?
C42A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O1B Y1B O3B 115.72(8) . . ?
O2B Y1B O1B 113.44(8) . . ?
O2B Y1B O3B 116.69(8) . . ?
C1B O1B Y1B 163.09(18) . . ?
C16B O2B Y1B 160.79(18) . . ?
C31B O3B Y1B 170.68(18) . . ?
O1B C1B C2B 120.4(2) . . ?
O1B C1B C6B 118.7(2) . . ?
C2B C1B C6B 121.0(3) . . ?
C1B C2B C3B 117.9(3) . . ?
C1B C2B C7B 127.8(3) . . ?
C3B C2B C7B 114.3(2) . . ?
C2B C3B H3B 118.7 . . ?
C4B C3B C2B 122.7(3) . . ?
C4B C3B H3B 118.7 . . ?
C3B C4B C11B 120.5(3) . . ?
C5B C4B C3B 117.9(3) . . ?
C5B C4B C11B 121.5(3) . . ?
C4B C5B H5B 118.5 . . ?
C4B C5B C6B 123.1(3) . . ?
C6B C5B H5B 118.5 . . ?
C1B C6B C12B 121.8(3) . . ?
C5B C6B C1B 117.4(3) . . ?
C5B C6B C12B 120.7(3) . . ?
C8B C7B C2B 117.1(2) . . ?
C9B C7B C2B 109.2(2) . . ?
C9B C7B C8B 105.6(2) . . ?
C10B C7B C2B 109.5(2) . . ?
C10B C7B C8B 106.4(2) . . ?
C10B C7B C9B 108.8(2) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C4B C11B H11D 109.5 . . ?
C4B C11B H11E 109.5 . . ?
C4B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C6B C12B C13B 112.0(3) . . ?
C6B C12B C15B 110.4(2) . . ?
C13B C12B C15B 106.6(2) . . ?
C14B C12B C6B 110.4(2) . . ?
C14B C12B C13B 106.8(3) . . ?
C14B C12B C15B 110.6(3) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O2B C16B C17B 119.5(2) . . ?
O2B C16B C21B 120.2(2) . . ?
C21B C16B C17B 120.3(3) . . ?
C16B C17B C22B 121.0(3) . . ?
C18B C17B C16B 118.3(3) . . ?
C18B C17B C22B 120.7(3) . . ?
C17B C18B H18B 118.7 . . ?
C19B C18B C17B 122.7(3) . . ?
C19B C18B H18B 118.7 . . ?
C18B C19B C20B 117.8(3) . . ?
C18B C19B C26B 120.1(3) . . ?
C20B C19B C26B 122.1(3) . . ?
C19B C20B H20B 118.4 . . ?
C19B C20B C21B 123.1(3) . . ?
C21B C20B H20B 118.4 . . ?
C16B C21B C27B 121.2(3) . . ?
C20B C21B C16B 117.8(3) . . ?
C20B C21B C27B 121.0(3) . . ?
C23B C22B C17B 111.7(3) . . ?
C23B C22B C25B 106.3(2) . . ?
C24B C22B C17B 110.3(2) . . ?
C24B C22B C23B 105.5(3) . . ?
C24B C22B C25B 112.5(3) . . ?
C25B C22B C17B 110.5(2) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C25B H25D 109.5 . . ?
C22B C25B H25E 109.5 . . ?
C22B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C19B C26B H26D 109.5 . . ?
C19B C26B H26E 109.5 . . ?
C19B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C21B 112.2(3) . . ?
C28B C27B C30B 106.1(3) . . ?
C29B C27B C21B 110.5(3) . . ?
C29B C27B C28B 107.6(3) . . ?
C29B C27B C30B 110.0(3) . . ?
C30B C27B C21B 110.4(3) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O3B C31B C32B 119.6(3) . . ?
O3B C31B C36B 119.8(3) . . ?
C32B C31B C36B 120.6(3) . . ?
C31B C32B C37B 121.2(3) . . ?
C33B C32B C31B 118.0(3) . . ?
C33B C32B C37B 120.8(3) . . ?
C32B C33B H33B 118.7 . . ?
C34B C33B C32B 122.7(3) . . ?
C34B C33B H33B 118.7 . . ?
C33B C34B C35B 118.0(3) . . ?
C33B C34B C41B 120.9(3) . . ?
C35B C34B C41B 121.1(3) . . ?
C34B C35B H35B 118.6 . . ?
C34B C35B C36B 122.9(3) . . ?
C36B C35B H35B 118.6 . . ?
C31B C36B C42B 121.2(3) . . ?
C35B C36B C31B 117.8(3) . . ?
C35B C36B C42B 121.0(3) . . ?
C38B C37B C32B 112.4(3) . . ?
C39B C37B C32B 109.8(3) . . ?
C39B C37B C38B 106.8(3) . . ?
C39B C37B C40B 110.7(3) . . ?
C40B C37B C32B 110.9(3) . . ?
C40B C37B C38B 106.2(3) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C34B C41B H41D 109.5 . . ?
C34B C41B H41E 109.5 . . ?
C34B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C36B C42B C43B 112.0(3) . . ?
C36B C42B C44B 110.4(2) . . ?
C36B C42B C45B 110.6(2) . . ?
C44B C42B C43B 106.6(3) . . ?
C45B C42B C43B 105.9(3) . . ?
C45B C42B C44B 111.2(3) . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C45B H45D 109.5 . . ?
C42B C45B H45E 109.5 . . ?
C42B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O1C Y1C O3C 124.25(8) . . ?
O2C Y1C O1C 116.60(8) . . ?
O2C Y1C O3C 119.05(8) . . ?
C1C O1C Y1C 163.80(17) . . ?
C16C O2C Y1C 160.53(18) . . ?
C31C O3C Y1C 170.49(18) . . ?
O1C C1C C2C 120.5(2) . . ?
O1C C1C C6C 119.2(2) . . ?
C2C C1C C6C 120.3(2) . . ?
C1C C2C C7C 127.0(2) . . ?
C3C C2C C1C 117.7(2) . . ?
C3C C2C C7C 115.3(2) . . ?
C2C C3C H3C 118.4 . . ?
C4C C3C C2C 123.2(3) . . ?
C4C C3C H3C 118.4 . . ?
C3C C4C C5C 117.8(3) . . ?
C3C C4C C11C 121.0(3) . . ?
C5C C4C C11C 121.3(3) . . ?
C4C C5C H5C 118.6 . . ?
C6C C5C C4C 122.9(3) . . ?
C6C C5C H5C 118.6 . . ?
C1C C6C C12C 121.2(2) . . ?
C5C C6C C1C 118.2(2) . . ?
C5C C6C C12C 120.6(2) . . ?
C8C C7C C2C 117.0(2) . . ?
C8C C7C C9C 107.1(2) . . ?
C8C C7C C10C 106.0(2) . . ?
C9C C7C C2C 109.4(2) . . ?
C9C C7C C10C 108.4(2) . . ?
C10C C7C C2C 108.6(2) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C7C C9C H9CA 109.5 . . ?
C7C C9C H9CB 109.5 . . ?
C7C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
H10G C10C H10H 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C4C C11C H11G 109.5 . . ?
C4C C11C H11H 109.5 . . ?
C4C C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C6C C12C C13C 112.2(2) . . ?
C6C C12C C15C 110.4(2) . . ?
C14C C12C C6C 109.5(2) . . ?
C14C C12C C13C 106.8(2) . . ?
C14C C12C C15C 111.4(3) . . ?
C15C C12C C13C 106.4(2) . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13H 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C12C C14C H14G 109.5 . . ?
C12C C14C H14H 109.5 . . ?
C12C C14C H14I 109.5 . . ?
H14G C14C H14H 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
C12C C15C H15G 109.5 . . ?
C12C C15C H15H 109.5 . . ?
C12C C15C H15I 109.5 . . ?
H15G C15C H15H 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
O2C C16C C17C 119.1(2) . . ?
O2C C16C C21C 119.2(2) . . ?
C17C C16C C21C 121.7(3) . . ?
C16C C17C C22C 122.3(3) . . ?
C18C C17C C16C 117.6(3) . . ?
C18C C17C C22C 120.1(3) . . ?
C17C C18C H18C 118.8 . . ?
C19C C18C C17C 122.5(3) . . ?
C19C C18C H18C 118.8 . . ?
C18C C19C C26C 119.7(3) . . ?
C20C C19C C18C 118.0(3) . . ?
C20C C19C C26C 122.3(3) . . ?
C19C C20C H20C 118.6 . . ?
C19C C20C C21C 122.7(3) . . ?
C21C C20C H20C 118.6 . . ?
C16C C21C C27C 122.8(3) . . ?
C20C C21C C16C 117.6(3) . . ?
C20C C21C C27C 119.6(3) . . ?
C17C C22C C25C 110.5(2) . . ?
C23C C22C C17C 112.4(2) . . ?
C23C C22C C25C 106.9(2) . . ?
C24C C22C C17C 109.2(2) . . ?
C24C C22C C23C 106.3(2) . . ?
C24C C22C C25C 111.4(2) . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C22C C24C H24G 109.5 . . ?
C22C C24C H24H 109.5 . . ?
C22C C24C H24I 109.5 . . ?
H24G C24C H24H 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C22C C25C H25G 109.5 . . ?
C22C C25C H25H 109.5 . . ?
C22C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C19C C26C H26G 109.5 . . ?
C19C C26C H26H 109.5 . . ?
C19C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C21C C27C C30C 114.3(3) . . ?
C28C C27C C21C 112.4(3) . . ?
C28C C27C C29C 108.0(3) . . ?
C28C C27C C30C 105.9(3) . . ?
C29C C27C C21C 108.5(2) . . ?
C29C C27C C30C 107.4(3) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27C C30C H30G 109.5 . . ?
C27C C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
O3C C31C C32C 119.5(2) . . ?
O3C C31C C36C 119.3(2) . . ?
C32C C31C C36C 121.2(3) . . ?
C31C C32C C37C 122.0(3) . . ?
C33C C32C C31C 117.4(3) . . ?
C33C C32C C37C 120.6(2) . . ?
C32C C33C H33C 118.6 . . ?
C34C C33C C32C 122.8(3) . . ?
C34C C33C H33C 118.6 . . ?
C33C C34C C35C 118.3(3) . . ?
C33C C34C C41C 121.4(3) . . ?
C35C C34C C41C 120.3(3) . . ?
C34C C35C H35C 118.8 . . ?
C34C C35C C36C 122.4(3) . . ?
C36C C35C H35C 118.8 . . ?
C31C C36C C42C 121.9(2) . . ?
C35C C36C C31C 117.7(2) . . ?
C35C C36C C42C 120.4(3) . . ?
C32C C37C C39C 109.4(2) . . ?
C38C C37C C32C 112.4(3) . . ?
C38C C37C C39C 106.6(3) . . ?
C38C C37C C40C 106.5(2) . . ?
C40C C37C C32C 111.0(2) . . ?
C40C C37C C39C 111.0(3) . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38H 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?
C37C C39C H39G 109.5 . . ?
C37C C39C H39H 109.5 . . ?
C37C C39C H39I 109.5 . . ?
H39G C39C H39H 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C37C C40C H40G 109.5 . . ?
C37C C40C H40H 109.5 . . ?
C37C C40C H40I 109.5 . . ?
H40G C40C H40H 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C34C C41C H41G 109.5 . . ?
C34C C41C H41H 109.5 . . ?
C34C C41C H41I 109.5 . . ?
H41G C41C H41H 109.5 . . ?
H41G C41C H41I 109.5 . . ?
H41H C41C H41I 109.5 . . ?
C36C C42C C45C 110.5(2) . . ?
C43C C42C C36C 112.1(2) . . ?
C43C C42C C45C 106.3(2) . . ?
C44C C42C C36C 110.0(2) . . ?
C44C C42C C43C 107.1(2) . . ?
C44C C42C C45C 110.7(3) . . ?
C42C C43C H43G 109.5 . . ?
C42C C43C H43H 109.5 . . ?
C42C C43C H43I 109.5 . . ?
H43G C43C H43H 109.5 . . ?
H43G C43C H43I 109.5 . . ?
H43H C43C H43I 109.5 . . ?
C42C C44C H44G 109.5 . . ?
C42C C44C H44H 109.5 . . ?
C42C C44C H44I 109.5 . . ?
H44G C44C H44H 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C42C C45C H45G 109.5 . . ?
C42C C45C H45H 109.5 . . ?
C42C C45C H45I 109.5 . . ?
H45G C45C H45H 109.5 . . ?
H45G C45C H45I 109.5 . . ?
H45H C45C H45I 109.5 . . ?
O1D Y1D O3D 123.88(8) . . ?
O2D Y1D O1D 117.13(8) . . ?
O2D Y1D O3D 118.99(8) . . ?
C1D O1D Y1D 163.60(18) . . ?
C16D O2D Y1D 157.89(17) . . ?
C31D O3D Y1D 170.42(18) . . ?
O1D C1D C2D 120.8(2) . . ?
O1D C1D C6D 118.6(2) . . ?
C2D C1D C6D 120.6(2) . . ?
C1D C2D C3D 117.9(2) . . ?
C1D C2D C7D 127.1(2) . . ?
C3D C2D C7D 115.1(2) . . ?
C2D C3D H3D 118.7 . . ?
C4D C3D C2D 122.7(3) . . ?
C4D C3D H3D 118.7 . . ?
C3D C4D C11D 121.0(3) . . ?
C5D C4D C3D 118.1(3) . . ?
C5D C4D C11D 120.9(3) . . ?
C4D C5D H5D 118.6 . . ?
C4D C5D C6D 122.9(3) . . ?
C6D C5D H5D 118.6 . . ?
C1D C6D C12D 121.4(2) . . ?
C5D C6D C1D 117.9(2) . . ?
C5D C6D C12D 120.7(2) . . ?
C8D C7D C2D 117.4(2) . . ?
C8D C7D C9D 106.1(2) . . ?
C8D C7D C10D 107.0(2) . . ?
C9D C7D C2D 109.4(2) . . ?
C10D C7D C2D 108.2(2) . . ?
C10D C7D C9D 108.4(2) . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C7D C9D H9DA 109.5 . . ?
C7D C9D H9DB 109.5 . . ?
C7D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C7D C10D H10J 109.5 . . ?
C7D C10D H10K 109.5 . . ?
C7D C10D H10L 109.5 . . ?
H10J C10D H10K 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C4D C11D H11J 109.5 . . ?
C4D C11D H11K 109.5 . . ?
C4D C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C6D C12D C13D 112.3(2) . . ?
C6D C12D C14D 109.1(2) . . ?
C6D C12D C15D 111.0(2) . . ?
C14D C12D C13D 106.8(3) . . ?
C14D C12D C15D 111.2(3) . . ?
C15D C12D C13D 106.2(2) . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13K 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C12D C15D H15J 109.5 . . ?
C12D C15D H15K 109.5 . . ?
C12D C15D H15L 109.5 . . ?
H15J C15D H15K 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
O2D C16D C17D 119.7(2) . . ?
O2D C16D C21D 120.0(2) . . ?
C21D C16D C17D 120.4(3) . . ?
C16D C17D C22D 120.8(2) . . ?
C18D C17D C16D 118.2(2) . . ?
C18D C17D C22D 121.0(2) . . ?
C17D C18D H18D 118.6 . . ?
C17D C18D C19D 122.9(3) . . ?
C19D C18D H18D 118.6 . . ?
C18D C19D C26D 120.1(3) . . ?
C20D C19D C18D 117.8(3) . . ?
C20D C19D C26D 122.0(3) . . ?
C19D C20D H20D 118.7 . . ?
C19D C20D C21D 122.6(3) . . ?
C21D C20D H20D 118.7 . . ?
C16D C21D C27D 121.5(3) . . ?
C20D C21D C16D 118.2(2) . . ?
C20D C21D C27D 120.3(2) . . ?
C23D C22D C17D 111.5(2) . . ?
C24D C22D C17D 109.1(2) . . ?
C24D C22D C23D 106.0(2) . . ?
C25D C22D C17D 111.2(2) . . ?
C25D C22D C23D 106.6(2) . . ?
C25D C22D C24D 112.3(2) . . ?
C22D C23D H23J 109.5 . . ?
C22D C23D H23K 109.5 . . ?
C22D C23D H23L 109.5 . . ?
H23J C23D H23K 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C22D C24D H24J 109.5 . . ?
C22D C24D H24K 109.5 . . ?
C22D C24D H24L 109.5 . . ?
H24J C24D H24K 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C22D C25D H25J 109.5 . . ?
C22D C25D H25K 109.5 . . ?
C22D C25D H25L 109.5 . . ?
H25J C25D H25K 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
C19D C26D H26J 109.5 . . ?
C19D C26D H26K 109.5 . . ?
C19D C26D H26L 109.5 . . ?
H26J C26D H26K 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C28D C27D C21D 111.0(3) . . ?
C28D C27D C30D 105.7(2) . . ?
C29D C27D C21D 108.4(2) . . ?
C29D C27D C28D 108.3(3) . . ?
C29D C27D C30D 109.5(3) . . ?
C30D C27D C21D 113.8(2) . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28K 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C27D C29D H29J 109.5 . . ?
C27D C29D H29K 109.5 . . ?
C27D C29D H29L 109.5 . . ?
H29J C29D H29K 109.5 . . ?
H29J C29D H29L 109.5 . . ?
H29K C29D H29L 109.5 . . ?
C27D C30D H30J 109.5 . . ?
C27D C30D H30K 109.5 . . ?
C27D C30D H30L 109.5 . . ?
H30J C30D H30K 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
O3D C31D C32D 120.0(2) . . ?
O3D C31D C36D 119.2(2) . . ?
C32D C31D C36D 120.8(3) . . ?
C31D C32D C37D 121.1(3) . . ?
C33D C32D C31D 117.8(3) . . ?
C33D C32D C37D 121.0(3) . . ?
C32D C33D H33D 118.5 . . ?
C34D C33D C32D 123.0(3) . . ?
C34D C33D H33D 118.5 . . ?
C33D C34D C35D 118.3(3) . . ?
C33D C34D C41D 121.4(3) . . ?
C35D C34D C41D 120.3(3) . . ?
C34D C35D H35D 118.9 . . ?
C34D C35D C36D 122.3(3) . . ?
C36D C35D H35D 118.9 . . ?
C31D C36D C42D 121.9(3) . . ?
C35D C36D C31D 117.7(3) . . ?
C35D C36D C42D 120.3(3) . . ?
C38D C37D C32D 111.5(3) . . ?
C38D C37D C40D 106.4(3) . . ?
C39D C37D C32D 109.5(2) . . ?
C39D C37D C38D 107.6(3) . . ?
C39D C37D C40D 110.4(3) . . ?
C40D C37D C32D 111.3(2) . . ?
C37D C38D H38J 109.5 . . ?
C37D C38D H38K 109.5 . . ?
C37D C38D H38L 109.5 . . ?
H38J C38D H38K 109.5 . . ?
H38J C38D H38L 109.5 . . ?
H38K C38D H38L 109.5 . . ?
C37D C39D H39J 109.5 . . ?
C37D C39D H39K 109.5 . . ?
C37D C39D H39L 109.5 . . ?
H39J C39D H39K 109.5 . . ?
H39J C39D H39L 109.5 . . ?
H39K C39D H39L 109.5 . . ?
C37D C40D H40J 109.5 . . ?
C37D C40D H40K 109.5 . . ?
C37D C40D H40L 109.5 . . ?
H40J C40D H40K 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?
C34D C41D H41J 109.5 . . ?
C34D C41D H41K 109.5 . . ?
C34D C41D H41L 109.5 . . ?
H41J C41D H41K 109.5 . . ?
H41J C41D H41L 109.5 . . ?
H41K C41D H41L 109.5 . . ?
C36D C42D C43D 112.4(3) . . ?
C36D C42D C44D 109.6(2) . . ?
C44D C42D C43D 106.5(2) . . ?
C45D C42D C36D 111.7(2) . . ?
C45D C42D C43D 105.6(2) . . ?
C45D C42D C44D 110.9(3) . . ?
C42D C43D H43J 109.5 . . ?
C42D C43D H43K 109.5 . . ?
C42D C43D H43L 109.5 . . ?
H43J C43D H43K 109.5 . . ?
H43J C43D H43L 109.5 . . ?
H43K C43D H43L 109.5 . . ?
C42D C44D H44J 109.5 . . ?
C42D C44D H44K 109.5 . . ?
C42D C44D H44L 109.5 . . ?
H44J C44D H44K 109.5 . . ?
H44J C44D H44L 109.5 . . ?
H44K C44D H44L 109.5 . . ?
C42D C45D H45J 109.5 . . ?
C42D C45D H45K 109.5 . . ?
C42D C45D H45L 109.5 . . ?
H45J C45D H45K 109.5 . . ?
H45J C45D H45L 109.5 . . ?
H45K C45D H45L 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
Y1A O1A C1A C2A -1.7(8) . . . . ?
Y1A O2A C16A C17A -20.8(7) . . . . ?
Y1A O2A C16A C21A 160.1(4) . . . . ?
O1A C1A C2A C3A -179.5(3) . . . . ?
O1A C1A C2A C7A -0.3(4) . . . . ?
O1A C1A C6A C5A -179.8(3) . . . . ?
O1A C1A C6A C12A 1.4(4) . . . . ?
O2A C16A C17A C18A 179.0(2) . . . . ?
O2A C16A C17A C22A 0.7(4) . . . . ?
O2A C16A C21A C20A -178.6(2) . . . . ?
O2A C16A C21A C27A 0.9(4) . . . . ?
O3A C31A C32A C33A -175.7(2) . . . . ?
O3A C31A C32A C37A 5.1(4) . . . . ?
O3A C31A C36A C35A 175.8(2) . . . . ?
O3A C31A C36A C42A -3.4(4) . . . . ?
C1A C2A C3A C4A -1.0(5) . . . . ?
C1A C2A C7A C8A 3.6(4) . . . . ?
C1A C2A C7A C9A -117.8(3) . . . . ?
C1A C2A C7A C10A 123.6(3) . . . . ?
C1A C6A C12A C13A 178.8(3) . . . . ?
C1A C6A C12A C14A 61.0(3) . . . . ?
C1A C6A C12A C15A -61.5(3) . . . . ?
C2A C1A C6A C5A 0.7(4) . . . . ?
C2A C1A C6A C12A -178.1(3) . . . . ?
C2A C3A C4A C5A 1.1(5) . . . . ?
C2A C3A C4A C11A -178.8(3) . . . . ?
C3A C2A C7A C8A -177.2(3) . . . . ?
C3A C2A C7A C9A 61.4(3) . . . . ?
C3A C2A C7A C10A -57.3(3) . . . . ?
C3A C4A C5A C6A -0.3(5) . . . . ?
C4A C5A C6A C1A -0.5(4) . . . . ?
C4A C5A C6A C12A 178.3(3) . . . . ?
C5A C6A C12A C13A 0.0(4) . . . . ?
C5A C6A C12A C14A -117.8(3) . . . . ?
C5A C6A C12A C15A 119.7(3) . . . . ?
C6A C1A C2A C3A 0.0(4) . . . . ?
C6A C1A C2A C7A 179.2(3) . . . . ?
C7A C2A C3A C4A 179.8(3) . . . . ?
C11A C4A C5A C6A 179.6(3) . . . . ?
C16A C17A C18A C19A 0.4(4) . . . . ?
C16A C17A C22A C23A -177.5(3) . . . . ?
C16A C17A C22A C24A 64.6(4) . . . . ?
C16A C17A C22A C25A -59.7(4) . . . . ?
C16A C21A C27A C28A -177.8(3) . . . . ?
C16A C21A C27A C29A 62.3(4) . . . . ?
C16A C21A C27A C30A -60.4(4) . . . . ?
C17A C16A C21A C20A 2.4(4) . . . . ?
C17A C16A C21A C27A -178.2(3) . . . . ?
C17A C18A C19A C20A 0.6(4) . . . . ?
C17A C18A C19A C26A -178.7(3) . . . . ?
C18A C17A C22A C23A 4.2(4) . . . . ?
C18A C17A C22A C24A -113.6(3) . . . . ?
C18A C17A C22A C25A 122.1(3) . . . . ?
C18A C19A C20A C21A -0.1(4) . . . . ?
C19A C20A C21A C16A -1.3(4) . . . . ?
C19A C20A C21A C27A 179.2(3) . . . . ?
C20A C21A C27A C28A 1.6(4) . . . . ?
C20A C21A C27A C29A -118.3(3) . . . . ?
C20A C21A C27A C30A 119.0(3) . . . . ?
C21A C16A C17A C18A -1.9(4) . . . . ?
C21A C16A C17A C22A 179.8(3) . . . . ?
C22A C17A C18A C19A 178.7(3) . . . . ?
C26A C19A C20A C21A 179.2(3) . . . . ?
C31A C32A C33A C34A -1.3(4) . . . . ?
C31A C32A C37A C38A 176.8(3) . . . . ?
C31A C32A C37A C40A -64.2(4) . . . . ?
C31A C32A C37A C39A 58.6(4) . . . . ?
C31A C36A C42A C43A -175.8(3) . . . . ?
C31A C36A C42A C44A 65.3(3) . . . . ?
C31A C36A C42A C45A -57.6(4) . . . . ?
C32A C31A C36A C35A -4.0(4) . . . . ?
C32A C31A C36A C42A 176.9(3) . . . . ?
C32A C33A C34A C35A -1.4(5) . . . . ?
C32A C33A C34A C41A -179.8(3) . . . . ?
C33A C32A C37A C38A -2.3(4) . . . . ?
C33A C32A C37A C40A 116.7(3) . . . . ?
C33A C32A C37A C39A -120.5(3) . . . . ?
C33A C34A C35A C36A 1.4(5) . . . . ?
C34A C35A C36A C31A 1.2(4) . . . . ?
C34A C35A C36A C42A -179.7(3) . . . . ?
C35A C36A C42A C43A 5.1(4) . . . . ?
C35A C36A C42A C44A -113.8(3) . . . . ?
C35A C36A C42A C45A 123.3(3) . . . . ?
C36A C31A C32A C33A 4.0(4) . . . . ?
C36A C31A C32A C37A -175.1(3) . . . . ?
C37A C32A C33A C34A 177.9(3) . . . . ?
C41A C34A C35A C36A 179.8(3) . . . . ?
Y1B O1B C1B C2B 4.0(8) . . . . ?
Y1B O1B C1B C6B -176.1(5) . . . . ?
Y1B O2B C16B C17B 18.0(7) . . . . ?
Y1B O2B C16B C21B -162.8(4) . . . . ?
O1B C1B C2B C3B -179.2(3) . . . . ?
O1B C1B C2B C7B 1.9(5) . . . . ?
O1B C1B C6B C5B 178.0(3) . . . . ?
O1B C1B C6B C12B -3.6(4) . . . . ?
O2B C16B C17B C18B -179.8(2) . . . . ?
O2B C16B C17B C22B -1.4(4) . . . . ?
O2B C16B C21B C20B 179.6(3) . . . . ?
O2B C16B C21B C27B -1.0(4) . . . . ?
O3B C31B C32B C33B 174.7(3) . . . . ?
O3B C31B C32B C37B -7.3(4) . . . . ?
O3B C31B C36B C35B -174.6(2) . . . . ?
O3B C31B C36B C42B 5.6(4) . . . . ?
C1B C2B C3B C4B 1.2(5) . . . . ?
C1B C2B C7B C8B -5.2(4) . . . . ?
C1B C2B C7B C9B 114.6(3) . . . . ?
C1B C2B C7B C10B -126.4(3) . . . . ?
C1B C6B C12B C13B -178.1(3) . . . . ?
C1B C6B C12B C14B -59.3(4) . . . . ?
C1B C6B C12B C15B 63.3(4) . . . . ?
C2B C1B C6B C5B -2.2(4) . . . . ?
C2B C1B C6B C12B 176.3(3) . . . . ?
C2B C3B C4B C5B -1.9(5) . . . . ?
C2B C3B C4B C11B 178.7(3) . . . . ?
C3B C2B C7B C8B 175.8(3) . . . . ?
C3B C2B C7B C9B -64.3(3) . . . . ?
C3B C2B C7B C10B 54.7(3) . . . . ?
C3B C4B C5B C6B 0.5(5) . . . . ?
C4B C5B C6B C1B 1.5(5) . . . . ?
C4B C5B C6B C12B -177.0(3) . . . . ?
C5B C6B C12B C13B 0.3(4) . . . . ?
C5B C6B C12B C14B 119.1(3) . . . . ?
C5B C6B C12B C15B -118.3(3) . . . . ?
C6B C1B C2B C3B 0.9(4) . . . . ?
C6B C1B C2B C7B -177.9(3) . . . . ?
C7B C2B C3B C4B -179.8(3) . . . . ?
C11B C4B C5B C6B 180.0(3) . . . . ?
C16B C17B C18B C19B -0.3(4) . . . . ?
C16B C17B C22B C23B 178.5(3) . . . . ?
C16B C17B C22B C24B -64.5(3) . . . . ?
C16B C17B C22B C25B 60.4(4) . . . . ?
C16B C21B C27B C28B 177.3(3) . . . . ?
C16B C21B C27B C29B -62.7(4) . . . . ?
C16B C21B C27B C30B 59.2(4) . . . . ?
C17B C16B C21B C20B -1.2(4) . . . . ?
C17B C16B C21B C27B 178.2(3) . . . . ?
C17B C18B C19B C20B -0.1(4) . . . . ?
C17B C18B C19B C26B 179.5(3) . . . . ?
C18B C17B C22B C23B -3.1(4) . . . . ?
C18B C17B C22B C24B 113.8(3) . . . . ?
C18B C17B C22B C25B -121.2(3) . . . . ?
C18B C19B C20B C21B -0.1(5) . . . . ?
C19B C20B C21B C16B 0.7(4) . . . . ?
C19B C20B C21B C27B -178.7(3) . . . . ?
C20B C21B C27B C28B -3.3(4) . . . . ?
C20B C21B C27B C29B 116.7(3) . . . . ?
C20B C21B C27B C30B -121.4(3) . . . . ?
C21B C16B C17B C18B 1.0(4) . . . . ?
C21B C16B C17B C22B 179.4(3) . . . . ?
C22B C17B C18B C19B -178.8(3) . . . . ?
C26B C19B C20B C21B -179.7(3) . . . . ?
C31B C32B C33B C34B 0.4(4) . . . . ?
C31B C32B C37B C38B -175.6(3) . . . . ?
C31B C32B C37B C39B -56.9(4) . . . . ?
C31B C32B C37B C40B 65.8(4) . . . . ?
C31B C36B C42B C43B 175.4(3) . . . . ?
C31B C36B C42B C44B -66.0(4) . . . . ?
C31B C36B C42B C45B 57.5(4) . . . . ?
C32B C31B C36B C35B 3.7(4) . . . . ?
C32B C31B C36B C42B -176.1(3) . . . . ?
C32B C33B C34B C35B 2.6(5) . . . . ?
C32B C33B C34B C41B -178.5(3) . . . . ?
C33B C32B C37B C38B 2.4(4) . . . . ?
C33B C32B C37B C39B 121.1(3) . . . . ?
C33B C32B C37B C40B -116.2(3) . . . . ?
C33B C34B C35B C36B -2.4(5) . . . . ?
C34B C35B C36B C31B -0.7(4) . . . . ?
C34B C35B C36B C42B 179.2(3) . . . . ?
C35B C36B C42B C43B -4.5(4) . . . . ?
C35B C36B C42B C44B 114.2(3) . . . . ?
C35B C36B C42B C45B -122.3(3) . . . . ?
C36B C31B C32B C33B -3.6(4) . . . . ?
C36B C31B C32B C37B 174.5(3) . . . . ?
C37B C32B C33B C34B -177.7(3) . . . . ?
C41B C34B C35B C36B 178.7(3) . . . . ?
Y1C O1C C1C C2C 27.9(8) . . . . ?
Y1C O1C C1C C6C -151.6(5) . . . . ?
Y1C O2C C16C C17C 106.4(5) . . . . ?
Y1C O2C C16C C21C -73.8(6) . . . . ?
O1C C1C C2C C3C 179.9(3) . . . . ?
O1C C1C C2C C7C 1.6(4) . . . . ?
O1C C1C C6C C5C 178.5(3) . . . . ?
O1C C1C C6C C12C -3.1(4) . . . . ?
O2C C16C C17C C18C 177.7(2) . . . . ?
O2C C16C C17C C22C -3.7(4) . . . . ?
O2C C16C C21C C20C -178.0(2) . . . . ?
O2C C16C C21C C27C -0.8(4) . . . . ?
O3C C31C C32C C33C 175.4(2) . . . . ?
O3C C31C C32C C37C -6.0(4) . . . . ?
O3C C31C C36C C35C -175.6(2) . . . . ?
O3C C31C C36C C42C 2.3(4) . . . . ?
C1C C2C C3C C4C 2.1(5) . . . . ?
C1C C2C C7C C8C -8.5(4) . . . . ?
C1C C2C C7C C9C 113.4(3) . . . . ?
C1C C2C C7C C10C -128.4(3) . . . . ?
C1C C6C C12C C13C 179.2(3) . . . . ?
C1C C6C C12C C14C -62.3(3) . . . . ?
C1C C6C C12C C15C 60.7(3) . . . . ?
C2C C1C C6C C5C -1.0(4) . . . . ?
C2C C1C C6C C12C 177.4(3) . . . . ?
C2C C3C C4C C5C -1.9(5) . . . . ?
C2C C3C C4C C11C 178.1(3) . . . . ?
C3C C2C C7C C8C 173.2(3) . . . . ?
C3C C2C C7C C9C -64.9(3) . . . . ?
C3C C2C C7C C10C 53.3(3) . . . . ?
C3C C4C C5C C6C 0.1(5) . . . . ?
C4C C5C C6C C1C 1.3(5) . . . . ?
C4C C5C C6C C12C -177.1(3) . . . . ?
C5C C6C C12C C13C -2.5(4) . . . . ?
C5C C6C C12C C14C 116.0(3) . . . . ?
C5C C6C C12C C15C -121.0(3) . . . . ?
C6C C1C C2C C3C -0.6(4) . . . . ?
C6C C1C C2C C7C -178.9(3) . . . . ?
C7C C2C C3C C4C -179.4(3) . . . . ?
C11C C4C C5C C6C -179.9(3) . . . . ?
C16C C17C C18C C19C 0.6(4) . . . . ?
C16C C17C C22C C23C 179.1(3) . . . . ?
C16C C17C C22C C24C -63.2(3) . . . . ?
C16C C17C C22C C25C 59.7(3) . . . . ?
C16C C21C C27C C28C 160.5(3) . . . . ?
C16C C21C C27C C29C -80.2(4) . . . . ?
C16C C21C C27C C30C 39.7(4) . . . . ?
C17C C16C C21C C20C 1.7(4) . . . . ?
C17C C16C C21C C27C 179.0(3) . . . . ?
C17C C18C C19C C20C 1.0(4) . . . . ?
C17C C18C C19C C26C -179.8(3) . . . . ?
C18C C17C C22C C23C -2.4(4) . . . . ?
C18C C17C C22C C24C 115.4(3) . . . . ?
C18C C17C C22C C25C -121.8(3) . . . . ?
C18C C19C C20C C21C -1.4(4) . . . . ?
C19C C20C C21C C16C 0.0(4) . . . . ?
C19C C20C C21C C27C -177.3(3) . . . . ?
C20C C21C C27C C28C -22.3(4) . . . . ?
C20C C21C C27C C29C 97.1(3) . . . . ?
C20C C21C C27C C30C -143.1(3) . . . . ?
C21C C16C C17C C18C -2.1(4) . . . . ?
C21C C16C C17C C22C 176.5(2) . . . . ?
C22C C17C C18C C19C -177.9(3) . . . . ?
C26C C19C C20C C21C 179.5(3) . . . . ?
C31C C32C C33C C34C 1.6(4) . . . . ?
C31C C32C C37C C38C -176.8(3) . . . . ?
C31C C32C C37C C39C -58.6(4) . . . . ?
C31C C32C C37C C40C 64.2(3) . . . . ?
C31C C36C C42C C43C 175.9(3) . . . . ?
C31C C36C C42C C44C -65.0(3) . . . . ?
C31C C36C C42C C45C 57.5(3) . . . . ?
C32C C31C C36C C35C 4.4(4) . . . . ?
C32C C31C C36C C42C -177.6(2) . . . . ?
C32C C33C C34C C35C 1.6(4) . . . . ?
C32C C33C C34C C41C -179.5(3) . . . . ?
C33C C32C C37C C38C 1.8(4) . . . . ?
C33C C32C C37C C39C 120.0(3) . . . . ?
C33C C32C C37C C40C -117.3(3) . . . . ?
C33C C34C C35C C36C -1.8(4) . . . . ?
C34C C35C C36C C31C -1.1(4) . . . . ?
C34C C35C C36C C42C -179.1(3) . . . . ?
C35C C36C C42C C43C -6.2(4) . . . . ?
C35C C36C C42C C44C 112.9(3) . . . . ?
C35C C36C C42C C45C -124.6(3) . . . . ?
C36C C31C C32C C33C -4.7(4) . . . . ?
C36C C31C C32C C37C 173.9(3) . . . . ?
C37C C32C C33C C34C -177.0(3) . . . . ?
C41C C34C C35C C36C 179.2(3) . . . . ?
Y1D O1D C1D C2D 25.0(8) . . . . ?
Y1D O1D C1D C6D -155.8(5) . . . . ?
Y1D O2D C16D C17D 108.7(4) . . . . ?
Y1D O2D C16D C21D -70.4(6) . . . . ?
O1D C1D C2D C3D 178.2(3) . . . . ?
O1D C1D C2D C7D -2.0(4) . . . . ?
O1D C1D C6D C5D -179.5(3) . . . . ?
O1D C1D C6D C12D -0.5(4) . . . . ?
O2D C16D C17D C18D 179.2(2) . . . . ?
O2D C16D C17D C22D -2.7(4) . . . . ?
O2D C16D C21D C20D -179.1(2) . . . . ?
O2D C16D C21D C27D -2.8(4) . . . . ?
O3D C31D C32D C33D 175.7(2) . . . . ?
O3D C31D C32D C37D -6.0(4) . . . . ?
O3D C31D C36D C35D -176.2(2) . . . . ?
O3D C31D C36D C42D 3.1(4) . . . . ?
C1D C2D C3D C4D 1.4(5) . . . . ?
C1D C2D C7D C8D -3.2(4) . . . . ?
C1D C2D C7D C9D 117.8(3) . . . . ?
C1D C2D C7D C10D -124.3(3) . . . . ?
C1D C6D C12D C13D 177.1(3) . . . . ?
C1D C6D C12D C14D -64.6(3) . . . . ?
C1D C6D C12D C15D 58.4(4) . . . . ?
C2D C1D C6D C5D -0.3(4) . . . . ?
C2D C1D C6D C12D 178.8(3) . . . . ?
C2D C3D C4D C5D -0.5(5) . . . . ?
C2D C3D C4D C11D 179.9(3) . . . . ?
C3D C2D C7D C8D 176.6(3) . . . . ?
C3D C2D C7D C9D -62.4(3) . . . . ?
C3D C2D C7D C10D 55.4(3) . . . . ?
C3D C4D C5D C6D -0.9(5) . . . . ?
C4D C5D C6D C1D 1.3(5) . . . . ?
C4D C5D C6D C12D -177.8(3) . . . . ?
C5D C6D C12D C13D -3.8(4) . . . . ?
C5D C6D C12D C14D 114.4(3) . . . . ?
C5D C6D C12D C15D -122.6(3) . . . . ?
C6D C1D C2D C3D -1.0(4) . . . . ?
C6D C1D C2D C7D 178.8(3) . . . . ?
C7D C2D C3D C4D -178.4(3) . . . . ?
C11D C4D C5D C6D 178.7(3) . . . . ?
C16D C17D C18D C19D 0.6(4) . . . . ?
C16D C17D C22D C23D 177.9(3) . . . . ?
C16D C17D C22D C24D -65.4(3) . . . . ?
C16D C17D C22D C25D 59.0(3) . . . . ?
C16D C21D C27D C28D 162.5(3) . . . . ?
C16D C21D C27D C29D -78.6(3) . . . . ?
C16D C21D C27D C30D 43.5(4) . . . . ?
C17D C16D C21D C20D 1.8(4) . . . . ?
C17D C16D C21D C27D 178.1(2) . . . . ?
C17D C18D C19D C20D 0.5(4) . . . . ?
C17D C18D C19D C26D 178.9(3) . . . . ?
C18D C17D C22D C23D -4.0(4) . . . . ?
C18D C17D C22D C24D 112.8(3) . . . . ?
C18D C17D C22D C25D -122.8(3) . . . . ?
C18D C19D C20D C21D -0.5(4) . . . . ?
C19D C20D C21D C16D -0.6(4) . . . . ?
C19D C20D C21D C27D -177.0(3) . . . . ?
C20D C21D C27D C28D -21.2(4) . . . . ?
C20D C21D C27D C29D 97.7(3) . . . . ?
C20D C21D C27D C30D -140.2(3) . . . . ?
C21D C16D C17D C18D -1.7(4) . . . . ?
C21D C16D C17D C22D 176.4(2) . . . . ?
C22D C17D C18D C19D -177.6(3) . . . . ?
C26D C19D C20D C21D -178.9(3) . . . . ?
C31D C32D C33D C34D 1.1(4) . . . . ?
C31D C32D C37D C38D -177.6(3) . . . . ?
C31D C32D C37D C39D -58.7(4) . . . . ?
C31D C32D C37D C40D 63.7(4) . . . . ?
C31D C36D C42D C43D 175.2(3) . . . . ?
C31D C36D C42D C44D -66.5(3) . . . . ?
C31D C36D C42D C45D 56.7(4) . . . . ?
C32D C31D C36D C35D 2.5(4) . . . . ?
C32D C31D C36D C42D -178.2(3) . . . . ?
C32D C33D C34D C35D 1.2(5) . . . . ?
C32D C33D C34D C41D 179.9(3) . . . . ?
C33D C32D C37D C38D 0.6(4) . . . . ?
C33D C32D C37D C39D 119.5(3) . . . . ?
C33D C32D C37D C40D -118.1(3) . . . . ?
C33D C34D C35D C36D -1.6(5) . . . . ?
C34D C35D C36D C31D -0.2(4) . . . . ?
C34D C35D C36D C42D -179.5(3) . . . . ?
C35D C36D C42D C43D -5.5(4) . . . . ?
C35D C36D C42D C44D 112.7(3) . . . . ?
C35D C36D C42D C45D -124.0(3) . . . . ?
C36D C31D C32D C33D -3.0(4) . . . . ?
C36D C31D C32D C37D 175.3(3) . . . . ?
C37D C32D C33D C34D -177.2(3) . . . . ?
C41D C34D C35D C36D 179.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
