# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_complex8
_database_code_depnum_ccdc_archive 'CCDC 2099586'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H82 Al O6 Y, 2(C6 H6)'
_chemical_formula_sum            'C68 H94 Al O6 Y'
_chemical_formula_weight         1123.32
_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'
Al Al 0.0645 0.0514 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.845(2)
_cell_length_b                   19.536(4)
_cell_length_c                   32.429(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.32(3)
_cell_angle_gamma                90
_cell_volume                     6219(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.9
_exptl_transmission_factor_min   0.8
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            76823
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.218
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8678
_reflns_number_total             10557
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         7.678
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10557
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.039
_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)+(0.1851P)²+21.6418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C56, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C56, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C63 \\sim C68: within 1.4A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.4A
C56 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C15 \\sim C14: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C15 \\sim C16: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C56 \\sim O6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C52(H52A,H52B), C35(H35A,H35B), C50(H50A,H50B), C55(H55A,
 H55B), C51(H51A,H51B), C56(H56A,H56B), C53(H53A,H53B), C54(H54A,H54B),
 C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C8(H8), C6(H6), C32(H32), C29(H29), C40(H40), C14(H14), C17(H17),
 C58(H58), C59(H59), C61(H61), C62(H62), C57(H57), C65(H65), C66(H66), C67(H67),
  C68(H68), C63(H63), C64(H64), C60(H60)
4.c Fitted hexagon refined as free rotating group:
 C65(C66,C67,C68,C63,C64)
4.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C2(H2A,H2B,H2C), C47(H47A,H47B,H47C), C1(H1A,H1B,H1C),
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C44(H44A,H44B,H44C), C11(H11A,H11B,
 H11C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C3(H3A,H3B,H3C), C25(H25A,
 H25B,H25C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C),
 C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C16(H16A,H16B,H16C)
;
_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
Y1 Y 0.52461(4) 0.76149(2) 0.37644(2) 0.0130(2) Uani 1 1 d . . . . .
Al1 Al 0.52680(16) 0.93321(8) 0.37717(4) 0.0222(4) Uani 1 1 d . . . . .
O1 O 0.4180(3) 0.70546(19) 0.32947(10) 0.0204(8) Uani 1 1 d . . . . .
O4 O 0.6308(3) 0.70073(18) 0.42199(11) 0.0211(8) Uani 1 1 d . . . . .
O2 O 0.5709(4) 0.86497(17) 0.34172(10) 0.0179(7) Uani 1 1 d . . . . .
O3 O 0.4778(3) 0.86513(17) 0.41171(10) 0.0169(7) Uani 1 1 d . . . . .
O5 O 0.3295(4) 0.72907(18) 0.41203(11) 0.0212(8) Uani 1 1 d . . . . .
O6 O 0.7163(4) 0.72759(19) 0.33923(11) 0.0216(8) Uani 1 1 d . U . . .
C18 C 0.6787(5) 0.8930(3) 0.27866(16) 0.0231(11) Uani 1 1 d . . . . .
C10 C 0.3207(5) 0.6985(3) 0.29869(15) 0.0216(11) Uani 1 1 d . . . . .
C49 C 0.1956(5) 0.7132(3) 0.39200(16) 0.0225(11) Uani 1 1 d . . . . .
H49A H 0.204496 0.685404 0.366834 0.027 Uiso 1 1 calc R U . . .
H49B H 0.145806 0.755830 0.384077 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2615(6) 0.7587(3) 0.28110(16) 0.0222(11) Uani 1 1 d . . . . .
C33 C 0.6016(5) 0.8390(3) 0.47583(15) 0.0209(11) Uani 1 1 d . . . . .
C37 C 0.8940(6) 0.7493(3) 0.50105(17) 0.0267(12) Uani 1 1 d . . . . .
H37 H 0.933524 0.790178 0.512310 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7766(5) 0.6277(3) 0.46648(18) 0.0271(12) Uani 1 1 d . . . . .
C5 C 0.2743(5) 0.6338(3) 0.28424(16) 0.0228(11) Uani 1 1 d . . . . .
C42 C 0.7299(5) 0.6933(3) 0.45195(16) 0.0227(11) Uani 1 1 d . . . . .
C19 C 0.5657(5) 0.8696(3) 0.29862(15) 0.0194(10) Uani 1 1 d . . . . .
C52 C 0.3303(6) 0.7098(3) 0.45551(16) 0.0261(12) Uani 1 1 d . . . . .
H52A H 0.297754 0.747878 0.472336 0.031 Uiso 1 1 calc R U . . .
H52B H 0.422681 0.696166 0.466670 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8116(6) 0.9235(3) 0.29845(17) 0.0291(13) Uani 1 1 d . . . . .
C13 C 0.4452(6) 0.8493(3) 0.27630(16) 0.0230(11) Uani 1 1 d . . . . .
C35 C 0.7328(5) 0.8215(3) 0.45624(15) 0.0212(11) Uani 1 1 d . . . . .
H35A H 0.715241 0.821773 0.425780 0.025 Uiso 1 1 calc R U . . .
H35B H 0.801539 0.857268 0.463722 0.025 Uiso 1 1 calc R U . . .
C50 C 0.1209(6) 0.6734(3) 0.42348(18) 0.0314(13) Uani 1 1 d . . . . .
H50A H 0.054977 0.702980 0.436659 0.038 Uiso 1 1 calc R U . . .
H50B H 0.071635 0.633887 0.410365 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9410(5) 0.6865(3) 0.51615(17) 0.0285(13) Uani 1 1 d . . . . .
C36 C 0.7893(6) 0.7533(3) 0.46955(17) 0.0232(11) Uani 1 1 d . . . . .
C28 C 0.3700(6) 0.8848(3) 0.47692(16) 0.0242(11) Uani 1 1 d . . . . .
C34 C 0.4829(5) 0.8642(3) 0.45472(15) 0.0193(10) Uani 1 1 d . . . . .
C27 C 0.2448(6) 0.9236(3) 0.45796(17) 0.0285(12) Uani 1 1 d . . . . .
C55 C 0.9262(6) 0.6752(4) 0.32448(19) 0.0351(13) Uani 1 1 d . U . . .
H55A H 0.979595 0.634907 0.334763 0.042 Uiso 1 1 calc R U . . .
H55B H 0.988425 0.708735 0.312917 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1594(6) 0.7548(3) 0.24917(17) 0.0268(12) Uani 1 1 d . . . . .
H8 H 0.120906 0.795652 0.237501 0.032 Uiso 1 1 calc R U . . .
C43 C 0.7135(6) 0.5614(3) 0.44985(18) 0.0296(13) Uani 1 1 d . . . . .
C51 C 0.2327(6) 0.6496(3) 0.45476(19) 0.0313(13) Uani 1 1 d . . . . .
H51A H 0.276366 0.607178 0.445583 0.038 Uiso 1 1 calc R U . . .
H51B H 0.197876 0.641914 0.482224 0.038 Uiso 1 1 calc R U . . .
C56 C 0.8504(5) 0.7069(3) 0.35854(16) 0.0224(10) Uani 1 1 d . U . . .
H56A H 0.839498 0.673352 0.380918 0.027 Uiso 1 1 calc R U . . .
H56B H 0.900379 0.747191 0.370370 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1709(6) 0.6330(3) 0.25180(18) 0.0305(13) Uani 1 1 d . . . . .
H6 H 0.139435 0.589818 0.241505 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1127(6) 0.6913(3) 0.23408(17) 0.0297(13) Uani 1 1 d . . . . .
C53 C 0.7139(6) 0.7125(3) 0.29523(16) 0.0284(12) Uani 1 1 d . . . . .
H53A H 0.742760 0.752855 0.279621 0.034 Uiso 1 1 calc R U . . .
H53B H 0.621404 0.698717 0.284210 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6055(6) 0.8292(3) 0.51914(16) 0.0262(12) Uani 1 1 d . . . . .
H32 H 0.685560 0.811148 0.533311 0.031 Uiso 1 1 calc R U . . .
C54 C 0.8134(6) 0.6543(4) 0.2923(2) 0.0378(15) Uani 1 1 d . . . . .
H54A H 0.847017 0.651199 0.264379 0.045 Uiso 1 1 calc R U . . .
H54B H 0.772231 0.609947 0.299415 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3164(5) 0.8280(3) 0.29606(16) 0.0223(11) Uani 1 1 d . . . . .
H12A H 0.245321 0.863098 0.289924 0.027 Uiso 1 1 calc R U . . .
H12B H 0.335859 0.826218 0.326445 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3347(6) 0.5661(3) 0.30206(18) 0.0279(12) Uani 1 1 d . . . . .
C30 C 0.4949(6) 0.8456(3) 0.54130(17) 0.0302(13) Uani 1 1 d . . . . .
C29 C 0.3818(6) 0.8728(3) 0.51978(17) 0.0288(12) Uani 1 1 d . . . . .
H29 H 0.306242 0.884406 0.534985 0.035 Uiso 1 1 calc R U . . .
C46 C 0.5601(6) 0.5599(3) 0.4552(2) 0.0360(14) Uani 1 1 d . . . . .
H46A H 0.544438 0.568085 0.484282 0.054 Uiso 1 1 calc R U . . .
H46B H 0.523215 0.514968 0.446781 0.054 Uiso 1 1 calc R U . . .
H46C H 0.514572 0.595516 0.437986 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4899(6) 0.5652(3) 0.2989(2) 0.0352(14) Uani 1 1 d . . . . .
H2A H 0.509757 0.572004 0.269985 0.053 Uiso 1 1 calc R U . . .
H2B H 0.526678 0.520987 0.308641 0.053 Uiso 1 1 calc R U . . .
H2C H 0.532034 0.601993 0.315920 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6722(7) 0.9835(3) 0.40930(18) 0.0357(14) Uani 1 1 d . . . . .
H47A H 0.754974 0.955455 0.411878 0.054 Uiso 1 1 calc R U . . .
H47B H 0.643117 0.993609 0.436894 0.054 Uiso 1 1 calc R U . . .
H47C H 0.690903 1.026383 0.395136 0.054 Uiso 1 1 calc R U . . .
C40 C 0.8810(6) 0.6276(3) 0.49873(17) 0.0300(13) Uani 1 1 d . . . . .
H40 H 0.912389 0.584631 0.509273 0.036 Uiso 1 1 calc R U . . .
C1 C 0.3078(7) 0.5587(3) 0.34818(19) 0.0341(13) Uani 1 1 d . . . . .
H1A H 0.344817 0.598534 0.363562 0.051 Uiso 1 1 calc R U . . .
H1B H 0.352000 0.517015 0.359384 0.051 Uiso 1 1 calc R U . . .
H1C H 0.209449 0.555776 0.350846 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1783(6) 0.8891(4) 0.41828(19) 0.0384(15) Uani 1 1 d . . . . .
H24A H 0.247994 0.880690 0.398835 0.058 Uiso 1 1 calc R U . . .
H24B H 0.107836 0.919265 0.405378 0.058 Uiso 1 1 calc R U . . .
H24C H 0.137045 0.845482 0.425578 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8670(7) 0.8856(4) 0.3381(2) 0.0424(17) Uani 1 1 d . . . . .
H23A H 0.805924 0.893434 0.360090 0.064 Uiso 1 1 calc R U . . .
H23B H 0.958092 0.902897 0.346813 0.064 Uiso 1 1 calc R U . . .
H23C H 0.872152 0.836438 0.332375 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4367(7) 0.8514(4) 0.23332(18) 0.0489(12) Uani 1 1 d . U . . .
H14 H 0.356047 0.835700 0.218339 0.059 Uiso 1 1 calc R U . . .
C44 C 0.7352(7) 0.5529(3) 0.4037(2) 0.0380(14) Uani 1 1 d . . . . .
H44A H 0.688418 0.589857 0.387967 0.057 Uiso 1 1 calc R U . . .
H44B H 0.698175 0.508659 0.394009 0.057 Uiso 1 1 calc R U . . .
H44C H 0.832854 0.554597 0.399776 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0027(7) 0.6868(4) 0.19886(19) 0.0424(16) Uani 1 1 d . . . . .
H11A H -0.071653 0.718241 0.204118 0.064 Uiso 1 1 calc R U . . .
H11B H -0.032419 0.639906 0.196813 0.064 Uiso 1 1 calc R U . . .
H11C H 0.041048 0.699417 0.172893 0.064 Uiso 1 1 calc R U . . .
C39 C 1.0508(6) 0.6829(4) 0.5515(2) 0.0414(16) Uani 1 1 d . . . . .
H39A H 1.131256 0.708337 0.544027 0.062 Uiso 1 1 calc R U . . .
H39B H 1.075608 0.635032 0.556943 0.062 Uiso 1 1 calc R U . . .
H39C H 1.016595 0.703182 0.576345 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6612(6) 0.8958(4) 0.23505(18) 0.0421(17) Uani 1 1 d . . . . .
H17 H 0.734720 0.912541 0.220567 0.051 Uiso 1 1 calc R U . . .
C48 C 0.3861(7) 0.9877(3) 0.34512(18) 0.0369(15) Uani 1 1 d . . . . .
H48A H 0.413177 0.994469 0.316943 0.055 Uiso 1 1 calc R U . . .
H48B H 0.376456 1.032262 0.358451 0.055 Uiso 1 1 calc R U . . .
H48C H 0.298884 0.963309 0.344092 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2747(7) 0.5036(3) 0.2792(2) 0.0400(15) Uani 1 1 d . . . . .
H3A H 0.177140 0.500569 0.283094 0.060 Uiso 1 1 calc R U . . .
H3B H 0.320608 0.462205 0.290238 0.060 Uiso 1 1 calc R U . . .
H3C H 0.287906 0.507738 0.249679 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1316(6) 0.9289(4) 0.4879(2) 0.0412(16) Uani 1 1 d . . . . .
H25A H 0.102387 0.882854 0.495311 0.062 Uiso 1 1 calc R U . . .
H25B H 0.053966 0.953905 0.474496 0.062 Uiso 1 1 calc R U . . .
H25C H 0.166055 0.953356 0.512891 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7875(8) 0.9990(4) 0.3076(2) 0.0501(18) Uani 1 1 d . . . . .
H22A H 0.764025 1.023416 0.281623 0.075 Uiso 1 1 calc R U . . .
H22B H 0.870491 1.018812 0.321326 0.075 Uiso 1 1 calc R U . . .
H22C H 0.712607 1.003283 0.325678 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2907(8) 0.9963(3) 0.4492(2) 0.0435(16) Uani 1 1 d . . . . .
H26A H 0.325356 1.018036 0.475140 0.065 Uiso 1 1 calc R U . . .
H26B H 0.213190 1.022634 0.436871 0.065 Uiso 1 1 calc R U . . .
H26C H 0.362867 0.995025 0.430018 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5427(7) 0.8756(5) 0.21190(18) 0.0500(12) Uani 1 1 d . U . . .
C21 C 0.9287(7) 0.9187(5) 0.2695(2) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.939088 0.871097 0.260768 0.080 Uiso 1 1 calc R U . . .
H21B H 1.013580 0.934353 0.284260 0.080 Uiso 1 1 calc R U . . .
H21C H 0.907715 0.947593 0.245168 0.080 Uiso 1 1 calc R U . . .
C58 C 0.4907(8) 0.6436(4) 0.6401(2) 0.0446(17) Uani 1 1 d . . . . .
H58 H 0.456008 0.637328 0.666420 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5006(8) 0.8361(3) 0.58746(18) 0.0418(16) Uani 1 1 d . . . . .
H31A H 0.435222 0.800717 0.594217 0.063 Uiso 1 1 calc R U . . .
H31B H 0.477683 0.879296 0.600591 0.063 Uiso 1 1 calc R U . . .
H31C H 0.592655 0.821970 0.597631 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7764(8) 0.4987(4) 0.4725(3) 0.0510(19) Uani 1 1 d . . . . .
H45A H 0.873859 0.496439 0.468291 0.077 Uiso 1 1 calc R U . . .
H45B H 0.731366 0.457076 0.461523 0.077 Uiso 1 1 calc R U . . .
H45C H 0.764209 0.502510 0.502116 0.077 Uiso 1 1 calc R U . . .
C59 C 0.4062(8) 0.6473(4) 0.6057(2) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.310554 0.644971 0.607765 0.062 Uiso 1 1 calc R U . . .
C61 C 0.5929(8) 0.6616(4) 0.5633(2) 0.0461(17) Uani 1 1 d . . . . .
H61 H 0.627376 0.667512 0.536897 0.055 Uiso 1 1 calc R U . . .
C62 C 0.6783(8) 0.6597(5) 0.5981(2) 0.055(2) Uani 1 1 d . . . . .
H62 H 0.773356 0.665884 0.596218 0.066 Uiso 1 1 calc R U . . .
C57 C 0.6284(8) 0.6490(5) 0.6365(2) 0.067(3) Uani 1 1 d . . . . .
H57 H 0.689847 0.645428 0.660474 0.080 Uiso 1 1 calc R U . . .
C65 C 0.5975(4) 0.6964(3) 0.18165(13) 0.066(3) Uani 1 1 d G . . . .
H65 H 0.654162 0.717938 0.202828 0.079 Uiso 1 1 calc R U . . .
C66 C 0.6493(4) 0.6800(3) 0.14417(14) 0.057(2) Uani 1 1 d G . . . .
H66 H 0.741345 0.690477 0.139734 0.069 Uiso 1 1 calc R U . . .
C67 C 0.5665(5) 0.6485(3) 0.11318(12) 0.060(2) Uani 1 1 d G . . . .
H67 H 0.601883 0.637317 0.087566 0.072 Uiso 1 1 calc R U . . .
C68 C 0.4319(5) 0.6332(4) 0.11967(16) 0.093(4) Uani 1 1 d G U . . .
H68 H 0.375237 0.611618 0.098492 0.111 Uiso 1 1 calc R U . . .
C63 C 0.3801(4) 0.6495(4) 0.15715(18) 0.072(3) Uani 1 1 d G U . . .
H63 H 0.288052 0.639079 0.161585 0.086 Uiso 1 1 calc R U . . .
C64 C 0.4629(5) 0.6811(3) 0.18814(13) 0.056(2) Uani 1 1 d G . . . .
H64 H 0.427513 0.692239 0.213753 0.067 Uiso 1 1 calc R U . . .
C60 C 0.4571(8) 0.6547(5) 0.5670(2) 0.057(2) Uani 1 1 d . . . . .
H60 H 0.396020 0.654860 0.542844 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5316(7) 0.8821(5) 0.16539(17) 0.0513(12) Uani 1 1 d . U . . .
H16A H 0.519616 0.836610 0.152928 0.077 Uiso 1 1 calc R U . . .
H16B H 0.614883 0.903049 0.156385 0.077 Uiso 1 1 calc R U . . .
H16C H 0.453145 0.910901 0.156643 0.077 Uiso 1 1 calc R U . . .


_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
Y1 O1 2.093(3) . ?
Y1 O4 2.110(3) . ?
Y1 O2 2.375(3) . ?
Y1 O3 2.388(3) . ?
Y1 O5 2.399(4) . ?
Y1 O6 2.408(4) . ?
Al1 O2 1.834(4) . ?
Al1 O3 1.827(4) . ?
Al1 C47 1.968(6) . ?
Al1 C48 1.979(6) . ?
O1 C10 1.337(6) . ?
O4 C42 1.332(6) . ?
O2 C19 1.398(6) . ?
O3 C34 1.392(6) . ?
O5 C49 1.458(6) . ?
O5 C52 1.459(6) . ?
O6 C56 1.474(6) . ?
O6 C53 1.456(6) . ?
C18 C19 1.405(7) . ?
C18 C20 1.534(8) . ?
C18 C17 1.413(8) . ?
C10 C9 1.412(8) . ?
C10 C5 1.412(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.517(7) . ?
C9 C8 1.390(8) . ?
C9 C12 1.523(7) . ?
C33 C35 1.521(7) . ?
C33 C34 1.398(7) . ?
C33 C32 1.415(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(8) . ?
C37 C36 1.397(8) . ?
C41 C42 1.429(8) . ?
C41 C43 1.518(8) . ?
C41 C40 1.410(8) . ?
C5 C6 1.408(8) . ?
C5 C4 1.544(8) . ?
C42 C36 1.411(8) . ?
C19 C13 1.399(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.517(8) . ?
C20 C23 1.546(8) . ?
C20 C22 1.526(9) . ?
C20 C21 1.543(9) . ?
C13 C12 1.522(7) . ?
C13 C14 1.391(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.496(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.513(8) . ?
C38 C40 1.393(9) . ?
C38 C39 1.517(8) . ?
C28 C34 1.427(7) . ?
C28 C27 1.535(8) . ?
C28 C29 1.406(8) . ?
C27 C24 1.553(7) . ?
C27 C25 1.536(8) . ?
C27 C26 1.524(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(8) . ?
C55 C54 1.521(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(8) . ?
C43 C46 1.534(9) . ?
C43 C44 1.536(9) . ?
C43 C45 1.535(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.381(9) . ?
C7 C11 1.516(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.509(8) . ?
C32 H32 0.9500 . ?
C32 C30 1.386(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 C2 1.539(8) . ?
C4 C1 1.545(8) . ?
C4 C3 1.525(8) . ?
C30 C29 1.377(8) . ?
C30 C31 1.505(8) . ?
C29 H29 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 H40 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C15 1.395(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 C16 1.509(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.344(11) . ?
C58 C57 1.373(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.395(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.357(10) . ?
C61 C60 1.358(11) . ?
C62 H62 0.9500 . ?
C62 C57 1.390(11) . ?
C57 H57 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C65 C64 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C60 H60 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Y1 O4 114.23(15) . . ?
O1 Y1 O2 101.77(13) . . ?
O1 Y1 O3 133.46(13) . . ?
O1 Y1 O5 80.57(13) . . ?
O1 Y1 O6 82.00(13) . . ?
O4 Y1 O2 135.09(13) . . ?
O4 Y1 O3 104.18(13) . . ?
O4 Y1 O5 83.51(13) . . ?
O4 Y1 O6 80.24(13) . . ?
O2 Y1 O3 63.65(12) . . ?
O2 Y1 O5 129.95(12) . . ?
O2 Y1 O6 79.09(12) . . ?
O3 Y1 O5 78.63(12) . . ?
O3 Y1 O6 131.31(12) . . ?
O5 Y1 O6 148.70(14) . . ?
O2 Al1 C47 119.8(2) . . ?
O2 Al1 C48 104.6(2) . . ?
O3 Al1 O2 86.63(17) . . ?
O3 Al1 C47 104.7(2) . . ?
O3 Al1 C48 120.4(2) . . ?
C47 Al1 C48 117.5(3) . . ?
C10 O1 Y1 152.7(3) . . ?
C42 O4 Y1 150.4(3) . . ?
Al1 O2 Y1 104.99(15) . . ?
C19 O2 Y1 122.3(3) . . ?
C19 O2 Al1 126.0(3) . . ?
Al1 O3 Y1 104.72(15) . . ?
C34 O3 Y1 118.3(3) . . ?
C34 O3 Al1 129.3(3) . . ?
C49 O5 Y1 124.8(3) . . ?
C49 O5 C52 108.3(4) . . ?
C52 O5 Y1 125.9(3) . . ?
C56 O6 Y1 125.0(3) . . ?
C53 O6 Y1 126.2(3) . . ?
C53 O6 C56 108.0(4) . . ?
C19 C18 C20 127.9(5) . . ?
C19 C18 C17 115.6(5) . . ?
C17 C18 C20 116.1(5) . . ?
O1 C10 C9 117.8(5) . . ?
O1 C10 C5 122.3(5) . . ?
C5 C10 C9 119.8(5) . . ?
O5 C49 H49A 110.5 . . ?
O5 C49 H49B 110.5 . . ?
O5 C49 C50 106.1(4) . . ?
H49A C49 H49B 108.7 . . ?
C50 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
C10 C9 C12 119.0(5) . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 C12 120.3(5) . . ?
C34 C33 C35 125.4(4) . . ?
C34 C33 C32 119.5(5) . . ?
C32 C33 C35 115.0(5) . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 121.1(6) . . ?
C36 C37 H37 119.5 . . ?
C42 C41 C43 122.3(5) . . ?
C40 C41 C42 116.4(5) . . ?
C40 C41 C43 121.2(5) . . ?
C10 C5 C4 122.5(5) . . ?
C6 C5 C10 117.1(5) . . ?
C6 C5 C4 120.4(5) . . ?
O4 C42 C41 122.6(5) . . ?
O4 C42 C36 117.6(5) . . ?
C36 C42 C41 119.8(5) . . ?
O2 C19 C18 120.7(4) . . ?
O2 C19 C13 117.7(4) . . ?
C13 C19 C18 121.6(5) . . ?
O5 C52 H52A 111.1 . . ?
O5 C52 H52B 111.1 . . ?
O5 C52 C51 103.1(4) . . ?
H52A C52 H52B 109.1 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C18 C20 C23 113.5(5) . . ?
C18 C20 C21 112.0(5) . . ?
C22 C20 C18 108.4(5) . . ?
C22 C20 C23 110.6(6) . . ?
C22 C20 C21 108.1(6) . . ?
C21 C20 C23 104.1(5) . . ?
C19 C13 C12 124.1(5) . . ?
C14 C13 C19 119.7(5) . . ?
C14 C13 C12 116.2(5) . . ?
C33 C35 H35A 109.0 . . ?
C33 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C33 112.9(4) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 109.0 . . ?
C51 C50 C49 104.1(4) . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C37 C38 C40 117.8(5) . . ?
C37 C38 C39 120.5(6) . . ?
C40 C38 C39 121.7(6) . . ?
C37 C36 C42 120.6(5) . . ?
C37 C36 C35 119.9(5) . . ?
C42 C36 C35 119.3(5) . . ?
C34 C28 C27 124.7(5) . . ?
C29 C28 C34 116.3(5) . . ?
C29 C28 C27 118.8(5) . . ?
O3 C34 C33 117.4(4) . . ?
O3 C34 C28 122.1(5) . . ?
C33 C34 C28 120.4(5) . . ?
C28 C27 C24 113.2(5) . . ?
C28 C27 C25 112.3(5) . . ?
C25 C27 C24 105.8(5) . . ?
C26 C27 C28 107.1(5) . . ?
C26 C27 C24 111.3(5) . . ?
C26 C27 C25 107.0(5) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C56 C55 C54 103.6(5) . . ?
C54 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.6(5) . . ?
C7 C8 H8 119.7 . . ?
C41 C43 C46 110.9(5) . . ?
C41 C43 C44 110.8(5) . . ?
C41 C43 C45 111.8(5) . . ?
C46 C43 C44 108.6(5) . . ?
C46 C43 C45 107.2(5) . . ?
C45 C43 C44 107.4(5) . . ?
C52 C51 H51A 111.5 . . ?
C52 C51 H51B 111.5 . . ?
C50 C51 C52 101.6(5) . . ?
C50 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
H51A C51 H51B 109.3 . . ?
O6 C56 C55 106.1(4) . . ?
O6 C56 H56A 110.5 . . ?
O6 C56 H56B 110.5 . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C5 C6 H6 118.1 . . ?
C7 C6 C5 123.7(5) . . ?
C7 C6 H6 118.1 . . ?
C8 C7 C11 120.8(6) . . ?
C6 C7 C8 118.1(5) . . ?
C6 C7 C11 121.1(6) . . ?
O6 C53 H53A 110.8 . . ?
O6 C53 H53B 110.8 . . ?
O6 C53 C54 104.5(4) . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C33 C32 H32 119.3 . . ?
C30 C32 C33 121.3(5) . . ?
C30 C32 H32 119.3 . . ?
C55 C54 H54A 111.5 . . ?
C55 C54 H54B 111.5 . . ?
C53 C54 C55 101.4(5) . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
C9 C12 H12A 108.9 . . ?
C9 C12 H12B 108.9 . . ?
C13 C12 C9 113.4(4) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C5 C4 C1 110.7(4) . . ?
C2 C4 C5 110.0(5) . . ?
C2 C4 C1 107.9(5) . . ?
C3 C4 C5 112.4(5) . . ?
C3 C4 C2 107.9(5) . . ?
C3 C4 C1 107.8(5) . . ?
C32 C30 C31 121.0(5) . . ?
C29 C30 C32 117.6(5) . . ?
C29 C30 C31 121.3(5) . . ?
C28 C29 H29 117.7 . . ?
C30 C29 C28 124.7(5) . . ?
C30 C29 H29 117.7 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C47 H47A 109.5 . . ?
Al1 C47 H47B 109.5 . . ?
Al1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C40 H40 117.9 . . ?
C38 C40 C41 124.3(5) . . ?
C38 C40 H40 117.9 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C17 H17 117.9 . . ?
C15 C17 C18 124.2(6) . . ?
C15 C17 H17 117.9 . . ?
Al1 C48 H48A 109.5 . . ?
Al1 C48 H48B 109.5 . . ?
Al1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C15 C17 117.3(5) . . ?
C14 C15 C16 122.1(6) . . ?
C17 C15 C16 120.6(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C59 C58 H58 120.7 . . ?
C59 C58 C57 118.6(7) . . ?
C57 C58 H58 120.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.8(7) . . ?
C60 C59 H59 119.6 . . ?
C62 C61 H61 120.8 . . ?
C62 C61 C60 118.4(7) . . ?
C60 C61 H61 120.8 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C57 120.8(7) . . ?
C57 C62 H62 119.6 . . ?
C58 C57 C62 120.4(7) . . ?
C58 C57 H57 119.8 . . ?
C62 C57 H57 119.8 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 C67 120.0 . . ?
C63 C68 H68 120.0 . . ?
C68 C63 H63 120.0 . . ?
C68 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(7) . . ?
C61 C60 H60 119.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Y1 O1 C10 C9 17.5(10) . . . . ?
Y1 O1 C10 C5 -161.1(5) . . . . ?
Y1 O4 C42 C41 -162.5(5) . . . . ?
Y1 O4 C42 C36 17.5(9) . . . . ?
Y1 O2 C19 C18 -124.3(4) . . . . ?
Y1 O2 C19 C13 54.9(6) . . . . ?
Y1 O3 C34 C33 53.3(5) . . . . ?
Y1 O3 C34 C28 -123.9(4) . . . . ?
Y1 O5 C49 C50 161.3(3) . . . . ?
Y1 O5 C52 C51 -138.7(3) . . . . ?
Y1 O6 C56 C55 167.4(4) . . . . ?
Y1 O6 C53 C54 -143.4(4) . . . . ?
Al1 O2 C19 C18 88.8(5) . . . . ?
Al1 O2 C19 C13 -92.0(5) . . . . ?
Al1 O3 C34 C33 -91.2(5) . . . . ?
Al1 O3 C34 C28 91.7(5) . . . . ?
O1 C10 C9 C8 -179.6(5) . . . . ?
O1 C10 C9 C12 3.6(7) . . . . ?
O1 C10 C5 C6 179.7(5) . . . . ?
O1 C10 C5 C4 -1.6(8) . . . . ?
O4 C42 C36 C37 -179.9(5) . . . . ?
O4 C42 C36 C35 4.3(7) . . . . ?
O2 Al1 O3 Y1 1.00(14) . . . . ?
O2 Al1 O3 C34 149.1(4) . . . . ?
O2 C19 C13 C12 4.9(8) . . . . ?
O2 C19 C13 C14 -178.3(6) . . . . ?
O3 Al1 O2 Y1 -1.00(15) . . . . ?
O3 Al1 O2 C19 150.5(4) . . . . ?
O5 C49 C50 C51 -17.5(6) . . . . ?
O5 C52 C51 C50 -40.7(5) . . . . ?
O6 C53 C54 C55 -39.4(6) . . . . ?
C18 C19 C13 C12 -175.8(5) . . . . ?
C18 C19 C13 C14 0.9(9) . . . . ?
C18 C17 C15 C14 -0.1(13) . . . . ?
C18 C17 C15 C16 178.4(7) . . . . ?
C10 C9 C8 C7 0.4(8) . . . . ?
C10 C9 C12 C13 81.0(6) . . . . ?
C10 C5 C6 C7 -0.8(8) . . . . ?
C10 C5 C4 C2 -55.6(7) . . . . ?
C10 C5 C4 C1 63.5(7) . . . . ?
C10 C5 C4 C3 -175.8(5) . . . . ?
C49 O5 C52 C51 30.9(5) . . . . ?
C49 C50 C51 C52 35.4(6) . . . . ?
C9 C10 C5 C6 1.2(7) . . . . ?
C9 C10 C5 C4 179.9(5) . . . . ?
C9 C8 C7 C6 0.0(8) . . . . ?
C9 C8 C7 C11 -179.1(5) . . . . ?
C33 C35 C36 C37 -98.4(6) . . . . ?
C33 C35 C36 C42 77.5(6) . . . . ?
C33 C32 C30 C29 -1.2(9) . . . . ?
C33 C32 C30 C31 -179.0(6) . . . . ?
C37 C38 C40 C41 0.7(9) . . . . ?
C41 C42 C36 C37 0.2(8) . . . . ?
C41 C42 C36 C35 -175.6(5) . . . . ?
C5 C10 C9 C8 -1.0(8) . . . . ?
C5 C10 C9 C12 -177.9(5) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C5 C6 C7 C11 179.3(5) . . . . ?
C42 C41 C43 C46 -56.9(7) . . . . ?
C42 C41 C43 C44 63.8(7) . . . . ?
C42 C41 C43 C45 -176.5(6) . . . . ?
C42 C41 C40 C38 -1.2(8) . . . . ?
C19 C18 C20 C23 41.6(9) . . . . ?
C19 C18 C20 C22 -81.7(7) . . . . ?
C19 C18 C20 C21 159.1(6) . . . . ?
C19 C18 C17 C15 -1.5(11) . . . . ?
C19 C13 C12 C9 -127.3(5) . . . . ?
C19 C13 C14 C15 -2.7(11) . . . . ?
C52 O5 C49 C50 -8.4(6) . . . . ?
C20 C18 C19 O2 -7.4(9) . . . . ?
C20 C18 C19 C13 173.4(5) . . . . ?
C20 C18 C17 C15 -174.8(7) . . . . ?
C13 C14 C15 C17 2.3(13) . . . . ?
C13 C14 C15 C16 -176.2(8) . . . . ?
C35 C33 C34 O3 8.7(7) . . . . ?
C35 C33 C34 C28 -174.1(5) . . . . ?
C35 C33 C32 C30 177.6(5) . . . . ?
C38 C37 C36 C42 -0.8(8) . . . . ?
C38 C37 C36 C35 175.0(5) . . . . ?
C36 C37 C38 C40 0.3(8) . . . . ?
C36 C37 C38 C39 -177.6(5) . . . . ?
C34 C33 C35 C36 -132.6(5) . . . . ?
C34 C33 C32 C30 -1.5(8) . . . . ?
C34 C28 C27 C24 51.6(8) . . . . ?
C34 C28 C27 C25 171.3(5) . . . . ?
C34 C28 C27 C26 -71.4(6) . . . . ?
C34 C28 C29 C30 2.6(9) . . . . ?
C27 C28 C34 O3 -13.3(8) . . . . ?
C27 C28 C34 C33 169.7(5) . . . . ?
C27 C28 C29 C30 -172.6(6) . . . . ?
C8 C9 C12 C13 -95.8(6) . . . . ?
C43 C41 C42 O4 -2.1(8) . . . . ?
C43 C41 C42 C36 177.8(5) . . . . ?
C43 C41 C40 C38 -178.4(5) . . . . ?
C56 O6 C53 C54 26.7(6) . . . . ?
C56 C55 C54 C53 37.1(6) . . . . ?
C6 C5 C4 C2 123.1(5) . . . . ?
C6 C5 C4 C1 -117.8(6) . . . . ?
C6 C5 C4 C3 2.8(7) . . . . ?
C53 O6 C56 C55 -2.9(6) . . . . ?
C32 C33 C35 C36 48.5(6) . . . . ?
C32 C33 C34 O3 -172.4(5) . . . . ?
C32 C33 C34 C28 4.8(8) . . . . ?
C32 C30 C29 C28 0.5(9) . . . . ?
C54 C55 C56 O6 -21.7(6) . . . . ?
C12 C9 C8 C7 177.2(5) . . . . ?
C12 C13 C14 C15 174.3(7) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
C29 C28 C34 O3 171.8(5) . . . . ?
C29 C28 C34 C33 -5.3(7) . . . . ?
C29 C28 C27 C24 -133.6(6) . . . . ?
C29 C28 C27 C25 -13.9(7) . . . . ?
C29 C28 C27 C26 103.4(6) . . . . ?
C47 Al1 O2 Y1 104.0(2) . . . . ?
C47 Al1 O2 C19 -104.5(4) . . . . ?
C47 Al1 O3 Y1 -119.0(2) . . . . ?
C47 Al1 O3 C34 29.1(5) . . . . ?
C40 C41 C42 O4 -179.2(5) . . . . ?
C40 C41 C42 C36 0.7(8) . . . . ?
C40 C41 C43 C46 120.0(6) . . . . ?
C40 C41 C43 C44 -119.3(6) . . . . ?
C40 C41 C43 C45 0.5(8) . . . . ?
C14 C13 C12 C9 55.9(7) . . . . ?
C39 C38 C40 C41 178.6(5) . . . . ?
C17 C18 C19 O2 -179.7(5) . . . . ?
C17 C18 C19 C13 1.1(8) . . . . ?
C17 C18 C20 C23 -146.1(6) . . . . ?
C17 C18 C20 C22 90.6(7) . . . . ?
C17 C18 C20 C21 -28.7(8) . . . . ?
C48 Al1 O2 Y1 -121.6(2) . . . . ?
C48 Al1 O2 C19 29.9(4) . . . . ?
C48 Al1 O3 Y1 105.9(2) . . . . ?
C48 Al1 O3 C34 -106.0(4) . . . . ?
C58 C59 C60 C61 -3.2(13) . . . . ?
C31 C30 C29 C28 178.4(6) . . . . ?
C59 C58 C57 C62 1.5(14) . . . . ?
C61 C62 C57 C58 -3.4(15) . . . . ?
C62 C61 C60 C59 1.3(13) . . . . ?
C57 C58 C59 C60 1.8(12) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C67 C68 C63 C64 0.0 . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C60 C61 C62 C57 1.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_complex8            
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From C56             7.15 eA-3  
RESPONSE: The no meaningful heavy Q peak is around C56 but not disordered.
;
_vrf_PLAT973_complex8            
;
PROBLEM: Check Calcd Positive Resid. Density on        Y1       2.85 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom Y and are typically more pronounced for
heavier atoms.
;
_vrf_PLAT097_complex8            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.68 eA-3  
RESPONSE: The heavy Q peak has no meaningful atom assignment.
;
# end Validation Reply Form

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2099578'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 Nd O7, 3(C4 H8 O)'
_chemical_formula_sum            'C70 H109 Nd O10'
_chemical_formula_weight         1254.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.176(3)
_cell_length_b                   17.631(4)
_cell_length_c                   28.491(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.50(3)
_cell_angle_gamma                90
_cell_volume                     6606(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            76138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.359
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6036
_reflns_number_total             11605
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.472
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.105(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         11605
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.1965
_refine_ls_R_factor_gt           0.1274
_refine_ls_restrained_S_all      1.265
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2981
_refine_ls_wR_factor_ref         0.3659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.165) H1A(0.182) H1B(0.182) H1C(0.182) H2A(0.179) H2B(0.179)
 H2C(0.179) H3A(0.178) H3B(0.178) H3C(0.178) H6(0.132) H8(0.133) H11A(0.185)
 H11B(0.185) H11C(0.185) H12A(0.135) H12B(0.135) H14(0.132) H16(0.136)
 H20A(0.191) H20B(0.191) H20C(0.191) H21A(0.201) H21B(0.201) H21C(0.201)
 H22A(0.183) H22B(0.183) H22C(0.183) H23A(0.192) H23B(0.192) H23C(0.192)
 H24A(0.185) H24B(0.185) H24C(0.185) H25A(0.169) H25B(0.169) H25C(0.169)
 H26A(0.174) H26B(0.174) H26C(0.174) H29(0.127) H31(0.125) H34A(0.175)
 H34B(0.175) H34C(0.175) H35A(0.126) H35B(0.126) H37(0.127) H39(0.128)
 H42A(0.197) H42B(0.197) H42C(0.197) H44A(0.181) H44B(0.181) H44C(0.181)
 H45A(0.168) H45B(0.168) H45C(0.168) H46A(0.171) H46B(0.171) H46C(0.171)
 H47A(0.144) H47B(0.144) H47C(0.144) H47D(0.144) H48A(0.147) H48B(0.147)
 H48C(0.175) H48D(0.175) H49A(0.16) H49B(0.16) H49C(0.174) H49D(0.174)
 H50A(0.151) H50B(0.151) H50C(0.151) H50D(0.151) H51A(0.144) H51B(0.144)
 H51C(0.147) H51D(0.147) H52A(0.144) H52B(0.144) H52C(0.146) H52D(0.146)
 H53A(0.167) H53B(0.167) H53C(0.157) H53D(0.157) H54A(0.178) H54B(0.178)
 H54C(0.131) H54D(0.131) H55A(0.179) H55B(0.179) H56A(0.2) H56B(0.2)
 H57A(0.178) H57B(0.178) H58A(0.147) H58B(0.147) H59A(0.134) H59B(0.134)
 H60A(0.153) H60B(0.153) H61A(0.184) H61B(0.184) H62A(0.173) H62B(0.173)
 H59C(0.2) H59D(0.2) H60C(0.166) H60D(0.166) H61C(0.197) H61D(0.197)
 H62C(0.218) H62D(0.218) H63A(0.193) H63B(0.193) H64A(0.162) H64B(0.162)
 H65A(0.199) H65B(0.199) H66A(0.209) H66B(0.209) H63C(0.179) H63D(0.179)
 H64C(0.179) H64D(0.179) H65C(0.189) H65D(0.189) H66C(0.185) H66D(0.185)
 H67A(0.207) H67B(0.207) H68A(0.189) H68B(0.189) H69A(0.208) H69B(0.208)
 H70A(0.276) H70B(0.276) H67C(0.234) H67D(0.234) H68C(0.186) H68D(0.186)
 H69C(0.196) H69D(0.196) H70C(0.228) H70D(0.228)
 Fixed X: H1(0.299995) H1A(0.232039) H1B(0.281802) H1C(0.163958) H2A(0.037884)
 H2B(0.079206) H2C(0.105512) H3A(0.226969) H3B(0.145894) H3C(0.111504)
 H6(0.314052) H8(0.490547) H11A(0.510653) H11B(0.502532) H11C(0.413555)
 H12A(0.416483) H12B(0.3769) H14(0.558471) H16(0.796734) H20A(0.793519)
 H20B(0.750115) H20C(0.673848) H21A(0.828423) H21B(0.862131) H21C(0.875283)
 H22A(0.604807) H22B(0.706447) H22C(0.640455) H23A(0.707582) H23B(0.800952)
 H23C(0.78715) H24A(0.477115) H24B(0.362826) H24C(0.455998) H25A(0.558331)
 H25B(0.534639) H25C(0.579406) H26A(0.287006) H26B(0.358904) H26C(0.378696)
 H29(0.368057) H31(0.308589) H34A(0.341767) H34B(0.327478) H34C(0.232582)
 H35A(0.385521) H35B(0.384954) H37(0.215323) H39(-0.008668) H42A(0.071973)
 H42B(0.008781) H42C(-0.028952) H44A(-0.022417) H44B(-0.045158) H44C(-0.080834)
 H45A(0.005931) H45B(0.029823) H45C(0.120021) H46A(0.213191) H46B(0.124276)
 H46C(0.166994) H47A(0.485212) H47B(0.477635) H47C(0.432456) H47D(0.508337)
 H48A(0.368603) H48B(0.413977) H48C(0.426453) H48D(0.431642) H49A(0.273616)
 H49B(0.220914) H49C(0.27103) H49D(0.265724) H50A(0.287369) H50B(0.215431)
 H50C(0.2717) H50D(0.216337) H51A(0.198181) H51B(0.312163) H51C(0.192782)
 H51D(0.281906) H52A(0.159732) H52B(0.253324) H52C(0.16971) H52D(0.091376)
 H53A(0.133454) H53B(0.054816) H53C(0.027289) H53D(0.043735) H54A(0.179209)
 H54B(0.110201) H54C(0.201489) H54D(0.14405) H55A(0.463143) H55B(0.557331)
 H56A(0.659603) H56B(0.586475) H57A(0.488389) H57B(0.597376) H58A(0.562921)
 H58B(0.45006) H59A(0.058691) H59B(-0.046474) H60A(-0.027123) H60B(0.089509)
 H61A(0.102512) H61B(-0.019872) H62A(0.00143) H62B(0.1199) H59C(0.161717)
 H59D(0.060652) H60C(-0.089175) H60D(-0.014007) H61C(-0.042404) H61D(0.070207)
 H62C(0.111606) H62D(-0.000856) H63A(0.345967) H63B(0.281518) H64A(0.10277)
 H64B(0.181107) H65A(0.106592) H65B(0.224181) H66A(0.238922) H66B(0.147838)
 H63C(0.258967) H63D(0.210922) H64C(0.020697) H64D(0.060971) H65C(0.130497)
 H65D(0.191666) H66C(0.22331) H66D(0.30484) H67A(0.236138) H67B(0.130974)
 H68A(0.176056) H68B(0.060066) H69A(0.059438) H69B(0.179576) H70A(0.226378)
 H70B(0.114159) H67C(0.275186) H67D(0.191478) H68C(0.161048) H68D(0.241665)
 H69C(0.064962) H69D(0.139295) H70C(0.033993) H70D(-0.017634)
 Fixed Y: H1(0.401648) H1A(0.323109) H1B(0.327213) H1C(0.306603) H2A(0.408167)
 H2B(0.49036) H2C(0.418364) H3A(0.433027) H3B(0.494259) H3C(0.408368)
 H6(0.52509) H8(0.594517) H11A(0.592965) H11B(0.658968) H11C(0.647661)
 H12A(0.565119) H12B(0.480049) H14(0.431495) H16(0.430869) H20A(0.612479)
 H20B(0.618909) H20C(0.621316) H21A(0.424417) H21B(0.497995) H21C(0.496073)
 H22A(0.523207) H22B(0.493659) H22C(0.437115) H23A(0.35149) H23B(0.349709)
 H23C(0.42014) H24A(0.3227) H24B(0.347863) H24C(0.398876) H25A(0.469889)
 H25B(0.4688) H25C(0.394776) H26A(0.460472) H26B(0.513207) H26C(0.506093)
 H29(0.265687) H31(0.239101) H34A(0.13995) H34B(0.1273) H34C(0.152171)
 H35A(0.422799) H35B(0.338264) H37(0.277969) H39(0.417917) H42A(0.223575)
 H42B(0.278498) H42C(0.264214) H44A(0.520236) H44B(0.604717) H44C(0.533745)
 H45A(0.573523) H45B(0.650301) H45C(0.60476) H46A(0.601134) H46B(0.639838)
 H46C(0.558248) H47A(0.678715) H47B(0.762245) H47C(0.691639) H47D(0.716665)
 H48A(0.703667) H48B(0.788083) H48C(0.830597) H48D(0.82243) H49A(0.826922)
 H49B(0.749098) H49C(0.778926) H49D(0.84836) H50A(0.785701) H50B(0.715673)
 H50C(0.7703) H50D(0.71357) H51A(0.721104) H51B(0.712475) H51C(0.712632)
 H51D(0.684913) H52A(0.714891) H52B(0.658594) H52C(0.610208) H52D(0.675841)
 H53A(0.564025) H53B(0.616915) H53C(0.601913) H53D(0.538034) H54A(0.513712)
 H54B(0.573184) H54C(0.502204) H54D(0.522229) H55A(0.768473) H55B(0.722413)
 H56A(0.744782) H56B(0.817407) H57A(0.758117) H57B(0.721943) H58A(0.612123)
 H58B(0.633408) H59A(0.455909) H59B(0.413047) H60A(0.278861) H60B(0.252532)
 H61A(0.237078) H61B(0.242518) H62A(0.352415) H62B(0.35633) H59C(0.366893)
 H59D(0.402389) H60C(0.282902) H60D(0.215139) H61C(0.324334) H61D(0.289163)
 H62C(0.412618) H62D(0.430151) H63A(0.724329) H63B(0.656623) H64A(0.788191)
 H64B(0.858303) H65A(0.805017) H65B(0.829813) H66A(0.705955) H66B(0.676515)
 H63C(0.67416) H63D(0.652702) H64C(0.766829) H64D(0.770807) H65C(0.856842)
 H65D(0.841342) H66C(0.771642) H66D(0.782146) H67A(0.150829) H67B(0.193198)
 H68A(0.076837) H68B(0.09161) H69A(-0.015471) H69B(-0.026057) H70A(0.030286)
 H70B(0.00604) H67C(0.107612) H67D(0.104728) H68C(0.003094) H68D(0.005954)
 H69C(-0.032967) H69D(-0.011623) H70C(0.099505) H70D(0.090513)
 Fixed Z: H1(0.136867) H1A(0.053832) H1B(0.004041) H1C(0.006491) H2A(0.027722)
 H2B(0.043176) H2C(0.075897) H3A(-0.05206) H3B(-0.036496) H3C(-0.046294) H6(-
 0.021811) H8(0.089683) H11A(-0.019561) H11B(0.018586) H11C(-0.021595)
 H12A(0.171301) H12B(0.176071) H14(0.111092) H16(0.206439) H20A(0.256177)
 H20B(0.307277) H20C(0.261384) H21A(0.28639) H21B(0.316319) H21C(0.260862)
 H22A(0.320656) H22B(0.348412) H22C(0.314885) H23A(0.098572) H23B(0.137208)
 H23C(0.101965) H24A(0.474847) H24B(0.482998) H24C(0.503197) H25A(0.450616)
 H25B(0.394857) H25C(0.421212) H26A(0.439896) H26B(0.410482) H26C(0.466287)
 H29(0.425482) H31(0.286564) H34A(0.394593) H34B(0.338961) H34C(0.367897)
 H35A(0.254026) H35B(0.234069) H37(0.216941) H39(0.166998) H42A(0.174408)
 H42B(0.138729) H42C(0.190329) H44A(0.130724) H44B(0.147741) H44C(0.177636)
 H45A(0.249628) H45B(0.222444) H45C(0.250034) H46A(0.177787) H46B(0.145332)
 H46C(0.131808) H47A(0.203014) H47B(0.225103) H47C(0.180599) H47D(0.224581)
 H48A(0.144995) H48B(0.152828) H48C(0.232386) H48D(0.176366) H49A(0.186388)
 H49B(0.168445) H49C(0.1684) H49D(0.205426) H50A(0.260561) H50B(0.24373)
 H50C(0.268061) H50D(0.230584) H51A(0.332783) H51B(0.357458) H51C(0.35241)
 H51D(0.389528) H52A(0.411486) H52B(0.424547) H52C(0.431842) H52D(0.413955)
 H53A(0.416975) H53B(0.386244) H53C(0.349643) H53D(0.39019) H54A(0.351853)
 H54B(0.321193) H54C(0.364833) H54D(0.315045) H55A(0.318559) H55B(0.299004)
 H56A(0.366203) H56B(0.370895) H57A(0.420002) H57B(0.43575) H58A(0.396415)
 H58B(0.410862) H59A(0.372601) H59B(0.357594) H60A(0.311374) H60B(0.310659)
 H61A(0.387806) H61B(0.385659) H62A(0.425674) H62B(0.41558) H59C(0.383381)
 H59D(0.402779) H60C(0.357888) H60D(0.34478) H61C(0.286585) H61D(0.294317)
 H62C(0.315043) H62D(0.332064) H63A(0.525631) H63B(0.501186) H64A(0.473642)
 H64B(0.479627) H65A(0.552919) H65B(0.555899) H66A(0.582612) H66B(0.546073)
 H63C(0.510558) H63D(0.559227) H64C(0.525643) H64D(0.47372) H65C(0.543367)
 H65D(0.496898) H66C(0.585863) H66D(0.54633) H67A(0.075513) H67B(0.083062)
 H68A(0.129656) H68B(0.112068) H69A(0.076484) H69B(0.08955) H70A(0.015185)
 H70B(-0.003623) H67C(0.063454) H67D(0.10343) H68C(0.085691) H68D(0.047034)
 H69C(0.037341) H69D(-0.003772) H70C(-0.018606) H70D(0.031891)
;
_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
Nd1 Nd 0.38559(4) 0.56700(3) 0.28785(2) 0.1049(4) Uani 1 1 d . . . . .
O1 O 0.2642(5) 0.4118(4) 0.1123(2) 0.1103(18) Uani 1 1 d . . . . .
H1 H 0.299995 0.401648 0.136867 0.165 Uiso 1 1 calc DR U . . .
O2 O 0.5153(5) 0.5467(4) 0.2442(2) 0.1080(18) Uani 1 1 d . . . . .
O3 O 0.2581(5) 0.5200(3) 0.2431(2) 0.1055(17) Uani 1 1 d . . . . .
O4 O 0.3988(4) 0.4671(4) 0.3350(2) 0.1072(17) Uani 1 1 d . . . . .
O5 O 0.3657(5) 0.6923(3) 0.2428(2) 0.1100(18) Uani 1 1 d . . . . .
O6 O 0.2458(5) 0.6078(4) 0.3387(3) 0.125(2) Uani 1 1 d . . . . .
O7 O 0.4764(5) 0.6617(3) 0.3437(2) 0.1134(19) Uani 1 1 d . . . . .
C1 C 0.2201(8) 0.3370(5) 0.0206(4) 0.122(3) Uani 1 1 d . . . . .
H1A H 0.232039 0.323109 0.053832 0.182 Uiso 1 1 calc R U . . .
H1B H 0.281802 0.327213 0.004041 0.182 Uiso 1 1 calc R U . . .
H1C H 0.163958 0.306603 0.006491 0.182 Uiso 1 1 calc R U . . .
C2 C 0.0948(8) 0.4360(6) 0.0434(4) 0.119(3) Uani 1 1 d . . . . .
H2A H 0.037884 0.408167 0.027722 0.179 Uiso 1 1 calc R U . . .
H2B H 0.079206 0.490360 0.043176 0.179 Uiso 1 1 calc R U . . .
H2C H 0.105512 0.418364 0.075897 0.179 Uiso 1 1 calc R U . . .
C3 C 0.1670(9) 0.4411(6) -0.0339(4) 0.119(3) Uani 1 1 d . . . . .
H3A H 0.226969 0.433027 -0.052060 0.178 Uiso 1 1 calc R U . . .
H3B H 0.145894 0.494259 -0.036496 0.178 Uiso 1 1 calc R U . . .
H3C H 0.111504 0.408368 -0.046294 0.178 Uiso 1 1 calc R U . . .
C4 C 0.1927(8) 0.4219(5) 0.0168(4) 0.108(3) Uani 1 1 d . . . . .
C5 C 0.2814(7) 0.4696(5) 0.0384(4) 0.103(2) Uani 1 1 d . . . . .
C6 C 0.3327(7) 0.5215(6) 0.0109(4) 0.110(3) Uani 1 1 d . . . . .
H6 H 0.314052 0.525090 -0.021811 0.132 Uiso 1 1 calc R U . . .
C7 C 0.4113(8) 0.5684(5) 0.0305(5) 0.113(3) Uani 1 1 d . . . . .
C8 C 0.4378(8) 0.5628(5) 0.0766(4) 0.111(3) Uani 1 1 d . . . . .
H8 H 0.490547 0.594517 0.089683 0.133 Uiso 1 1 calc R U . . .
C9 C 0.3908(7) 0.5120(5) 0.1063(4) 0.107(3) Uani 1 1 d . . . . .
C10 C 0.3129(7) 0.4663(5) 0.0866(4) 0.101(2) Uani 1 1 d . . . . .
C11 C 0.4640(8) 0.6216(6) -0.0007(4) 0.123(3) Uani 1 1 d . . . . .
H11A H 0.510653 0.592965 -0.019561 0.185 Uiso 1 1 calc R U . . .
H11B H 0.502532 0.658968 0.018586 0.185 Uiso 1 1 calc R U . . .
H11C H 0.413555 0.647661 -0.021595 0.185 Uiso 1 1 calc R U . . .
C12 C 0.4239(7) 0.5128(6) 0.1594(4) 0.112(3) Uani 1 1 d . . . . .
H12A H 0.416483 0.565119 0.171301 0.135 Uiso 1 1 calc R U . . .
H12B H 0.376900 0.480049 0.176071 0.135 Uiso 1 1 calc DR U . . .
C13 C 0.5304(7) 0.4869(5) 0.1716(4) 0.108(3) Uani 1 1 d . . . . .
C14 C 0.5873(8) 0.4451(5) 0.1413(4) 0.110(3) Uani 1 1 d . . . . .
H14 H 0.558471 0.431495 0.111092 0.132 Uiso 1 1 calc R U . . .
C15 C 0.6863(8) 0.4227(6) 0.1549(5) 0.115(3) Uani 1 1 d . . . . .
C16 C 0.7284(9) 0.4446(5) 0.1979(4) 0.114(3) Uani 1 1 d . . . . .
H16 H 0.796734 0.430869 0.206439 0.136 Uiso 1 1 calc R U . . .
C17 C 0.6730(7) 0.4871(5) 0.2300(4) 0.107(3) Uani 1 1 d . . . . .
C18 C 0.5736(7) 0.5070(5) 0.2161(4) 0.099(2) Uani 1 1 d . . . . .
C19 C 0.7262(7) 0.5130(6) 0.2772(4) 0.111(3) Uani 1 1 d . . . . .
C20 C 0.7369(8) 0.5991(6) 0.2753(4) 0.127(3) Uani 1 1 d . . . . .
H20A H 0.793519 0.612479 0.256177 0.191 Uiso 1 1 calc R U . . .
H20B H 0.750115 0.618909 0.307277 0.191 Uiso 1 1 calc R U . . .
H20C H 0.673848 0.621316 0.261384 0.191 Uiso 1 1 calc R U . . .
C21 C 0.8325(7) 0.4799(8) 0.2860(4) 0.134(4) Uani 1 1 d . . . . .
H21A H 0.828423 0.424417 0.286390 0.201 Uiso 1 1 calc R U . . .
H21B H 0.862131 0.497995 0.316319 0.201 Uiso 1 1 calc R U . . .
H21C H 0.875283 0.496073 0.260862 0.201 Uiso 1 1 calc R U . . .
C22 C 0.6638(7) 0.4896(6) 0.3191(4) 0.122(3) Uani 1 1 d . . . . .
H22A H 0.604807 0.523207 0.320656 0.183 Uiso 1 1 calc R U . . .
H22B H 0.706447 0.493659 0.348412 0.183 Uiso 1 1 calc R U . . .
H22C H 0.640455 0.437115 0.314885 0.183 Uiso 1 1 calc R U . . .
C23 C 0.7513(8) 0.3824(6) 0.1200(4) 0.128(3) Uani 1 1 d . . . . .
H23A H 0.707582 0.351490 0.098572 0.192 Uiso 1 1 calc R U . . .
H23B H 0.800952 0.349709 0.137208 0.192 Uiso 1 1 calc R U . . .
H23C H 0.787150 0.420140 0.101965 0.192 Uiso 1 1 calc R U . . .
C24 C 0.4312(8) 0.3661(6) 0.4772(3) 0.124(3) Uani 1 1 d . . . . .
H24A H 0.477115 0.322700 0.474847 0.185 Uiso 1 1 calc R U . . .
H24B H 0.362826 0.347863 0.482998 0.185 Uiso 1 1 calc R U . . .
H24C H 0.455998 0.398876 0.503197 0.185 Uiso 1 1 calc R U . . .
C25 C 0.5344(8) 0.4386(5) 0.4237(4) 0.113(3) Uani 1 1 d . . . . .
H25A H 0.558331 0.469889 0.450616 0.169 Uiso 1 1 calc R U . . .
H25B H 0.534639 0.468800 0.394857 0.169 Uiso 1 1 calc R U . . .
H25C H 0.579406 0.394776 0.421212 0.169 Uiso 1 1 calc R U . . .
C26 C 0.3567(8) 0.4789(6) 0.4375(4) 0.116(3) Uani 1 1 d . . . . .
H26A H 0.287006 0.460472 0.439896 0.174 Uiso 1 1 calc R U . . .
H26B H 0.358904 0.513207 0.410482 0.174 Uiso 1 1 calc R U . . .
H26C H 0.378696 0.506093 0.466287 0.174 Uiso 1 1 calc R U . . .
C27 C 0.4275(7) 0.4115(6) 0.4307(4) 0.104(3) Uani 1 1 d . . . . .
C28 C 0.3876(6) 0.3635(5) 0.3893(3) 0.100(2) Uani 1 1 d . . . . .
C29 C 0.3629(7) 0.2868(5) 0.3947(4) 0.106(3) Uani 1 1 d . . . . .
H29 H 0.368057 0.265687 0.425482 0.127 Uiso 1 1 calc R U . . .
C30 C 0.3315(7) 0.2401(5) 0.3575(4) 0.100(2) Uani 1 1 d . . . . .
C31 C 0.3286(7) 0.2708(5) 0.3125(4) 0.104(3) Uani 1 1 d . . . . .
H31 H 0.308589 0.239101 0.286564 0.125 Uiso 1 1 calc R U . . .
C32 C 0.3528(7) 0.3431(6) 0.3040(3) 0.100(2) Uani 1 1 d . . . . .
C33 C 0.3796(7) 0.3930(5) 0.3428(4) 0.099(2) Uani 1 1 d . . . . .
C34 C 0.3061(8) 0.1576(5) 0.3654(4) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.341767 0.139950 0.394593 0.175 Uiso 1 1 calc R U . . .
H34B H 0.327478 0.127300 0.338961 0.175 Uiso 1 1 calc R U . . .
H34C H 0.232582 0.152171 0.367897 0.175 Uiso 1 1 calc R U . . .
C35 C 0.3483(7) 0.3740(6) 0.2538(3) 0.105(3) Uani 1 1 d . . . . .
H35A H 0.385521 0.422799 0.254026 0.126 Uiso 1 1 calc R U . . .
H35B H 0.384954 0.338264 0.234069 0.126 Uiso 1 1 calc R U . . .
C36 C 0.2436(6) 0.3869(5) 0.2306(3) 0.097(2) Uani 1 1 d . . . . .
C37 C 0.1878(7) 0.3275(6) 0.2131(3) 0.106(3) Uani 1 1 d . . . . .
H37 H 0.215323 0.277969 0.216941 0.127 Uiso 1 1 calc R U . . .
C38 C 0.0924(8) 0.3354(6) 0.1897(4) 0.115(3) Uani 1 1 d . . . . .
C39 C 0.0557(7) 0.4105(6) 0.1833(4) 0.107(3) Uani 1 1 d . . . . .
H39 H -0.008668 0.417917 0.166998 0.128 Uiso 1 1 calc R U . . .
C40 C 0.1099(6) 0.4735(6) 0.1997(3) 0.101(2) Uani 1 1 d . . . . .
C41 C 0.2048(6) 0.4611(5) 0.2253(3) 0.098(2) Uani 1 1 d . . . . .
C42 C 0.0308(8) 0.2698(6) 0.1718(4) 0.131(4) Uani 1 1 d . . . . .
H42A H 0.071973 0.223575 0.174408 0.197 Uiso 1 1 calc R U . . .
H42B H 0.008781 0.278498 0.138729 0.197 Uiso 1 1 calc R U . . .
H42C H -0.028952 0.264214 0.190329 0.197 Uiso 1 1 calc R U . . .
C43 C 0.0728(8) 0.5542(5) 0.1867(4) 0.107(3) Uani 1 1 d . . . . .
C44 C -0.0277(8) 0.5531(6) 0.1582(5) 0.121(3) Uani 1 1 d . . . . .
H44A H -0.022417 0.520236 0.130724 0.181 Uiso 1 1 calc R U . . .
H44B H -0.045158 0.604717 0.147741 0.181 Uiso 1 1 calc R U . . .
H44C H -0.080834 0.533745 0.177636 0.181 Uiso 1 1 calc R U . . .
C45 C 0.0556(7) 0.5998(6) 0.2312(4) 0.112(3) Uani 1 1 d . . . . .
H45A H 0.005931 0.573523 0.249628 0.168 Uiso 1 1 calc R U . . .
H45B H 0.029823 0.650301 0.222444 0.168 Uiso 1 1 calc R U . . .
H45C H 0.120021 0.604760 0.250034 0.168 Uiso 1 1 calc R U . . .
C46 C 0.1512(8) 0.5916(6) 0.1579(4) 0.114(3) Uani 1 1 d . . . . .
H46A H 0.213191 0.601134 0.177787 0.171 Uiso 1 1 calc R U . . .
H46B H 0.124276 0.639838 0.145332 0.171 Uiso 1 1 calc R U . . .
H46C H 0.166994 0.558248 0.131808 0.171 Uiso 1 1 calc R U . . .
C47 C 0.4377(8) 0.7197(6) 0.2107(4) 0.120(3) Uani 1 1 d D . . . .
H47A H 0.485212 0.678715 0.203014 0.144 Uiso 0.82(2) 1 calc R U P A 1
H47B H 0.477635 0.762245 0.225103 0.144 Uiso 0.82(2) 1 calc R U P A 1
H47C H 0.432456 0.691639 0.180599 0.144 Uiso 0.18(2) 1 calc R U P A 2
H47D H 0.508337 0.716665 0.224581 0.144 Uiso 0.18(2) 1 calc R U P A 2
C48 C 0.3795(9) 0.7455(8) 0.1679(5) 0.123(5) Uani 0.82(2) 1 d . . P A 1
H48A H 0.368603 0.703667 0.144995 0.147 Uiso 0.82(2) 1 calc R U P A 1
H48B H 0.413977 0.788083 0.152828 0.147 Uiso 0.82(2) 1 calc R U P A 1
C48A C 0.403(6) 0.800(2) 0.205(3) 0.15(2) Uani 0.18(2) 1 d D . P A 2
H48C H 0.426453 0.830597 0.232386 0.175 Uiso 0.18(2) 1 calc R U P A 2
H48D H 0.431642 0.822430 0.176366 0.175 Uiso 0.18(2) 1 calc R U P A 2
C49 C 0.2792(16) 0.7709(11) 0.1874(7) 0.133(6) Uani 0.82(2) 1 d . . P A 1
H49A H 0.273616 0.826922 0.186388 0.160 Uiso 0.82(2) 1 calc R U P A 1
H49B H 0.220914 0.749098 0.168445 0.160 Uiso 0.82(2) 1 calc R U P A 1
C49A C 0.296(11) 0.798(4) 0.200(2) 0.15(2) Uani 0.18(2) 1 d D . P A 2
H49C H 0.271030 0.778926 0.168400 0.174 Uiso 0.18(2) 1 calc R U P A 2
H49D H 0.265724 0.848360 0.205426 0.174 Uiso 0.18(2) 1 calc R U P A 2
C50 C 0.2793(8) 0.7429(7) 0.2381(5) 0.126(3) Uani 1 1 d D . . . .
H50A H 0.287369 0.785701 0.260561 0.151 Uiso 0.82(2) 1 calc R U P A 1
H50B H 0.215431 0.715673 0.243730 0.151 Uiso 0.82(2) 1 calc R U P A 1
H50C H 0.271700 0.770300 0.268061 0.151 Uiso 0.18(2) 1 calc R U P A 2
H50D H 0.216337 0.713570 0.230584 0.151 Uiso 0.18(2) 1 calc R U P A 2
C51 C 0.244(3) 0.689(2) 0.3536(16) 0.120(9) Uani 0.41(4) 1 d . . P B 1
H51A H 0.198181 0.721104 0.332783 0.144 Uiso 0.41(4) 1 calc R U P B 1
H51B H 0.312163 0.712475 0.357458 0.144 Uiso 0.41(4) 1 calc R U P B 1
C51A C 0.221(2) 0.6685(16) 0.3704(12) 0.122(8) Uani 0.59(4) 1 d . . P B 2
H51C H 0.192782 0.712632 0.352410 0.147 Uiso 0.59(4) 1 calc R U P B 2
H51D H 0.281906 0.684913 0.389528 0.147 Uiso 0.59(4) 1 calc R U P B 2
C52 C 0.199(3) 0.671(2) 0.4004(12) 0.120(11) Uani 0.41(4) 1 d . . P B 1
H52A H 0.159732 0.714891 0.411486 0.144 Uiso 0.41(4) 1 calc R U P B 1
H52B H 0.253324 0.658594 0.424547 0.144 Uiso 0.41(4) 1 calc R U P B 1
C52A C 0.137(3) 0.6352(17) 0.4037(10) 0.122(8) Uani 0.59(4) 1 d . . P B 2
H52C H 0.169710 0.610208 0.431842 0.146 Uiso 0.59(4) 1 calc R U P B 2
H52D H 0.091376 0.675841 0.413955 0.146 Uiso 0.59(4) 1 calc R U P B 2
C53 C 0.127(4) 0.601(3) 0.391(2) 0.139(14) Uani 0.41(4) 1 d . . P B 1
H53A H 0.133454 0.564025 0.416975 0.167 Uiso 0.41(4) 1 calc R U P B 1
H53B H 0.054816 0.616915 0.386244 0.167 Uiso 0.41(4) 1 calc R U P B 1
C53A C 0.078(2) 0.5770(14) 0.3717(11) 0.131(8) Uani 0.59(4) 1 d . . P B 2
H53C H 0.027289 0.601913 0.349643 0.157 Uiso 0.59(4) 1 calc R U P B 2
H53D H 0.043735 0.538034 0.390190 0.157 Uiso 0.59(4) 1 calc R U P B 2
C54 C 0.163(5) 0.568(3) 0.347(3) 0.148(19) Uani 0.41(4) 1 d . . P B 1
H54A H 0.179209 0.513712 0.351853 0.178 Uiso 0.41(4) 1 calc R U P B 1
H54B H 0.110201 0.573184 0.321193 0.178 Uiso 0.41(4) 1 calc R U P B 1
C54A C 0.169(3) 0.5434(17) 0.3458(13) 0.109(5) Uani 0.59(4) 1 d . . P B 2
H54C H 0.201489 0.502204 0.364833 0.131 Uiso 0.59(4) 1 calc R U P B 2
H54D H 0.144050 0.522229 0.315045 0.131 Uiso 0.59(4) 1 calc R U P B 2
C55 C 0.5179(11) 0.7316(7) 0.3270(5) 0.149(5) Uani 1 1 d . . . . .
H55A H 0.463143 0.768473 0.318559 0.179 Uiso 1 1 calc R U . . .
H55B H 0.557331 0.722413 0.299004 0.179 Uiso 1 1 calc R U . . .
C56 C 0.5884(11) 0.7614(8) 0.3690(5) 0.167(5) Uani 1 1 d . . . . .
H56A H 0.659603 0.744782 0.366203 0.200 Uiso 1 1 calc R U . . .
H56B H 0.586475 0.817407 0.370895 0.200 Uiso 1 1 calc R U . . .
C57 C 0.5453(11) 0.7271(7) 0.4094(5) 0.149(4) Uani 1 1 d . . . . .
H57A H 0.488389 0.758117 0.420002 0.178 Uiso 1 1 calc R U . . .
H57B H 0.597376 0.721943 0.435750 0.178 Uiso 1 1 calc R U . . .
C58 C 0.5079(9) 0.6503(6) 0.3929(4) 0.123(3) Uani 1 1 d . . . . .
H58A H 0.562921 0.612123 0.396415 0.147 Uiso 1 1 calc R U . . .
H58B H 0.450060 0.633408 0.410862 0.147 Uiso 1 1 calc R U . . .
O8 O 0.0761(15) 0.3728(10) 0.3209(5) 0.130(6) Uani 0.48(2) 1 d D U P C 1
C59 C 0.0278(18) 0.4064(11) 0.3637(8) 0.112(6) Uani 0.48(2) 1 d D U P C 1
H59A H 0.058691 0.455909 0.372601 0.134 Uiso 0.48(2) 1 calc R U P C 1
H59B H -0.046474 0.413047 0.357594 0.134 Uiso 0.48(2) 1 calc R U P C 1
C60 C 0.042(2) 0.2865(14) 0.3262(9) 0.127(7) Uani 0.48(2) 1 d D U P C 1
H60A H -0.027123 0.278861 0.311374 0.153 Uiso 0.48(2) 1 calc R U P C 1
H60B H 0.089509 0.252532 0.310659 0.153 Uiso 0.48(2) 1 calc R U P C 1
C61 C 0.043(4) 0.2689(12) 0.3778(10) 0.153(9) Uani 0.48(2) 1 d D U P C 1
H61A H 0.102512 0.237078 0.387806 0.184 Uiso 0.48(2) 1 calc R U P C 1
H61B H -0.019872 0.242518 0.385659 0.184 Uiso 0.48(2) 1 calc R U P C 1
C62 C 0.051(2) 0.3483(14) 0.4009(6) 0.144(8) Uani 0.48(2) 1 d D U P C 1
H62A H 0.001430 0.352415 0.425674 0.173 Uiso 0.48(2) 1 calc R U P C 1
H62B H 0.119900 0.356330 0.415580 0.173 Uiso 0.48(2) 1 calc R U P C 1
O8A O 0.051(2) 0.2912(14) 0.3898(7) 0.182(8) Uani 0.52(2) 1 d D U P C 2
C59A C 0.087(2) 0.3663(15) 0.3797(10) 0.167(9) Uani 0.52(2) 1 d D U P C 2
H59C H 0.161717 0.366893 0.383381 0.200 Uiso 0.52(2) 1 calc R U P C 2
H59D H 0.060652 0.402389 0.402779 0.200 Uiso 0.52(2) 1 calc R U P C 2
C60A C -0.0183(18) 0.2702(12) 0.3512(8) 0.138(7) Uani 0.52(2) 1 d D U P C 2
H60C H -0.089175 0.282902 0.357888 0.166 Uiso 0.52(2) 1 calc R U P C 2
H60D H -0.014007 0.215139 0.344780 0.166 Uiso 0.52(2) 1 calc R U P C 2
C61A C 0.015(2) 0.3157(17) 0.3099(7) 0.164(9) Uani 0.52(2) 1 d D U P C 2
H61C H -0.042404 0.324334 0.286585 0.197 Uiso 0.52(2) 1 calc R U P C 2
H61D H 0.070207 0.289163 0.294317 0.197 Uiso 0.52(2) 1 calc R U P C 2
C62A C 0.054(3) 0.3919(15) 0.3318(11) 0.182(10) Uani 0.52(2) 1 d D U P C 2
H62C H 0.111606 0.412618 0.315043 0.218 Uiso 0.52(2) 1 calc R U P C 2
H62D H -0.000856 0.430151 0.332064 0.218 Uiso 0.52(2) 1 calc R U P C 2
O9 O 0.2486(11) 0.7577(8) 0.4740(5) 0.140(5) Uani 0.564(12) 1 d . U P D 1
C63 C 0.277(2) 0.7095(16) 0.5126(9) 0.161(7) Uani 0.564(12) 1 d D U P D 1
H63A H 0.345967 0.724329 0.525631 0.193 Uiso 0.564(12) 1 calc R U P D 1
H63B H 0.281518 0.656623 0.501186 0.193 Uiso 0.564(12) 1 calc R U P D 1
C64 C 0.1693(17) 0.8047(13) 0.4881(8) 0.135(6) Uani 0.564(12) 1 d D U P D 1
H64A H 0.102770 0.788191 0.473642 0.162 Uiso 0.564(12) 1 calc R U P D 1
H64B H 0.181107 0.858303 0.479627 0.162 Uiso 0.564(12) 1 calc R U P D 1
C65 C 0.174(3) 0.7945(16) 0.5407(8) 0.166(8) Uani 0.564(12) 1 d D U P D 1
H65A H 0.106592 0.805017 0.552919 0.199 Uiso 0.564(12) 1 calc R U P D 1
H65B H 0.224181 0.829813 0.555899 0.199 Uiso 0.564(12) 1 calc R U P D 1
C66 C 0.205(3) 0.7127(18) 0.5509(12) 0.174(8) Uani 0.564(12) 1 d D U P D 1
H66A H 0.238922 0.705955 0.582612 0.209 Uiso 0.564(12) 1 calc R U P D 1
H66B H 0.147838 0.676515 0.546073 0.209 Uiso 0.564(12) 1 calc R U P D 1
O9A O 0.1187(15) 0.6901(11) 0.5122(7) 0.142(6) Uani 0.436(12) 1 d . U P D 2
C63A C 0.208(3) 0.6897(17) 0.5330(14) 0.150(8) Uani 0.436(12) 1 d D U P D 2
H63C H 0.258967 0.674160 0.510558 0.179 Uiso 0.436(12) 1 calc R U P D 2
H63D H 0.210922 0.652702 0.559227 0.179 Uiso 0.436(12) 1 calc R U P D 2
C64A C 0.082(2) 0.7613(17) 0.5072(12) 0.149(8) Uani 0.436(12) 1 d D U P D 2
H64C H 0.020697 0.766829 0.525643 0.179 Uiso 0.436(12) 1 calc R U P D 2
H64D H 0.060971 0.770807 0.473720 0.179 Uiso 0.436(12) 1 calc R U P D 2
C65A C 0.160(3) 0.8171(18) 0.5236(15) 0.158(9) Uani 0.436(12) 1 d D U P D 2
H65C H 0.130497 0.856842 0.543367 0.189 Uiso 0.436(12) 1 calc R U P D 2
H65D H 0.191666 0.841342 0.496898 0.189 Uiso 0.436(12) 1 calc R U P D 2
C66A C 0.234(2) 0.7681(17) 0.5518(12) 0.155(8) Uani 0.436(12) 1 d D U P D 2
H66C H 0.223310 0.771642 0.585863 0.185 Uiso 0.436(12) 1 calc R U P D 2
H66D H 0.304840 0.782146 0.546330 0.185 Uiso 0.436(12) 1 calc R U P D 2
O10 O 0.123(2) 0.1328(18) 0.0088(11) 0.227(11) Uani 0.54(2) 1 d . U P E 1
C67 C 0.161(3) 0.1457(12) 0.0718(12) 0.173(10) Uani 0.54(2) 1 d D . P E 1
H67A H 0.236138 0.150829 0.075513 0.207 Uiso 0.54(2) 1 calc R U P E 1
H67B H 0.130974 0.193198 0.083062 0.207 Uiso 0.54(2) 1 calc R U P E 1
C68 C 0.129(2) 0.0810(15) 0.1014(9) 0.158(9) Uani 0.54(2) 1 d D . P E 1
H68A H 0.176056 0.076837 0.129656 0.189 Uiso 0.54(2) 1 calc R U P E 1
H68B H 0.060066 0.091610 0.112068 0.189 Uiso 0.54(2) 1 calc R U P E 1
C69 C 0.127(3) 0.0092(14) 0.0762(13) 0.173(11) Uani 0.54(2) 1 d D . P E 1
H69A H 0.059438 -0.015471 0.076484 0.208 Uiso 0.54(2) 1 calc R U P E 1
H69B H 0.179576 -0.026057 0.089550 0.208 Uiso 0.54(2) 1 calc R U P E 1
C70 C 0.153(4) 0.038(2) 0.0196(13) 0.230(19) Uani 0.54(2) 1 d D . P E 1
H70A H 0.226378 0.030286 0.015185 0.276 Uiso 0.54(2) 1 calc R U P E 1
H70B H 0.114159 0.006040 -0.003623 0.276 Uiso 0.54(2) 1 calc R U P E 1
O10A O 0.131(2) 0.1232(18) 0.0381(13) 0.188(10) Uani 0.46(2) 1 d D U P E 2
C67A C 0.205(3) 0.094(3) 0.0702(15) 0.195(15) Uani 0.46(2) 1 d D . P E 2
H67C H 0.275186 0.107612 0.063454 0.234 Uiso 0.46(2) 1 calc R U P E 2
H67D H 0.191478 0.104728 0.103430 0.234 Uiso 0.46(2) 1 calc R U P E 2
C68A C 0.178(3) 0.030(3) 0.0566(15) 0.155(11) Uani 0.46(2) 1 d . . P E 2
H68C H 0.161048 0.003094 0.085691 0.186 Uiso 0.46(2) 1 calc R U P E 2
H68D H 0.241665 0.005954 0.047034 0.186 Uiso 0.46(2) 1 calc R U P E 2
C69A C 0.109(3) 0.007(2) 0.0249(12) 0.164(12) Uani 0.46(2) 1 d . . P E 2
H69C H 0.064962 -0.032967 0.037341 0.196 Uiso 0.46(2) 1 calc R U P E 2
H69D H 0.139295 -0.011623 -0.003772 0.196 Uiso 0.46(2) 1 calc R U P E 2
C70A C 0.046(3) 0.086(2) 0.0151(14) 0.190(14) Uani 0.46(2) 1 d D . P E 2
H70C H 0.033993 0.099505 -0.018606 0.228 Uiso 0.46(2) 1 calc R U P E 2
H70D H -0.017634 0.090513 0.031891 0.228 Uiso 0.46(2) 1 calc R U P E 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
Nd1 O2 2.204(7) . ?
Nd1 O3 2.208(6) . ?
Nd1 O4 2.215(7) . ?
Nd1 O5 2.560(6) . ?
Nd1 O6 2.516(6) . ?
Nd1 O7 2.554(6) . ?
O1 H1 0.8400 . ?
O1 C10 1.387(11) . ?
O2 C18 1.340(11) . ?
O3 C41 1.335(10) . ?
O4 C33 1.351(11) . ?
O5 C47 1.441(11) . ?
O5 C50 1.446(11) . ?
O6 C51 1.50(4) . ?
O6 C51A 1.45(3) . ?
O6 C54 1.34(6) . ?
O6 C54A 1.55(3) . ?
O7 C55 1.441(12) . ?
O7 C58 1.451(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.543(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.555(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.502(16) . ?
C4 C5 1.537(14) . ?
C5 C6 1.404(13) . ?
C5 C10 1.412(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(15) . ?
C7 C8 1.344(16) . ?
C7 C11 1.492(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(14) . ?
C9 C10 1.396(13) . ?
C9 C12 1.547(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.495(12) . ?
C13 C14 1.388(14) . ?
C13 C18 1.404(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(15) . ?
C15 C16 1.368(16) . ?
C15 C23 1.526(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.419(14) . ?
C17 C18 1.390(12) . ?
C17 C19 1.547(14) . ?
C19 C20 1.527(16) . ?
C19 C21 1.524(14) . ?
C19 C22 1.547(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.546(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.511(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.530(14) . ?
C27 C28 1.519(13) . ?
C28 C29 1.402(12) . ?
C28 C33 1.422(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(13) . ?
C30 C31 1.392(13) . ?
C30 C34 1.513(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.340(13) . ?
C32 C33 1.439(13) . ?
C32 C35 1.529(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(12) . ?
C36 C37 1.356(12) . ?
C36 C41 1.410(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(13) . ?
C38 C39 1.417(14) . ?
C38 C42 1.485(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(14) . ?
C40 C41 1.425(12) . ?
C40 C43 1.541(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.512(15) . ?
C43 C45 1.530(14) . ?
C43 C46 1.510(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.472(16) . ?
C47 C48A 1.49(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.53(3) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.41(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.53(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.50(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.52(5) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.61(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.57(5) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.55(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.47(7) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.56(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.562(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.447(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.505(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.53(3) . ?
O8 C60 1.60(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.492(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.500(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.548(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.442(17) . ?
O8A C60A 1.433(18) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.477(19) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.511(17) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.554(19) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.42(3) . ?
O9 C64 1.41(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.493(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.505(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.524(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.29(4) . ?
O9A C64A 1.35(3) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.513(19) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.479(19) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.501(19) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.85(4) . ?
O10 C70 1.74(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.50(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.46(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.75(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.386(19) . ?
O10A C70A 1.427(19) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.24(6) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.31(5) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.64(6) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O3 101.7(2) . . ?
O2 Nd1 O4 100.2(2) . . ?
O2 Nd1 O5 85.2(2) . . ?
O2 Nd1 O6 172.5(2) . . ?
O2 Nd1 O7 96.2(2) . . ?
O3 Nd1 O4 94.6(2) . . ?
O3 Nd1 O5 89.0(2) . . ?
O3 Nd1 O6 83.2(2) . . ?
O3 Nd1 O7 156.4(2) . . ?
O4 Nd1 O5 172.6(2) . . ?
O4 Nd1 O6 84.9(2) . . ?
O4 Nd1 O7 97.2(2) . . ?
O6 Nd1 O5 89.1(2) . . ?
O6 Nd1 O7 77.6(2) . . ?
O7 Nd1 O5 77.2(2) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Nd1 156.2(6) . . ?
C41 O3 Nd1 151.0(6) . . ?
C33 O4 Nd1 149.3(6) . . ?
C47 O5 Nd1 123.8(6) . . ?
C47 O5 C50 106.2(8) . . ?
C50 O5 Nd1 129.4(6) . . ?
C51 O6 Nd1 117.7(15) . . ?
C51A O6 Nd1 140.6(13) . . ?
C51A O6 C54A 106.3(17) . . ?
C54 O6 Nd1 126(2) . . ?
C54 O6 C51 115(2) . . ?
C54A O6 Nd1 112.1(13) . . ?
C55 O7 Nd1 121.7(6) . . ?
C55 O7 C58 110.3(7) . . ?
C58 O7 Nd1 127.4(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 108.5(9) . . ?
C3 C4 C1 108.9(9) . . ?
C3 C4 C2 106.7(9) . . ?
C3 C4 C5 112.5(8) . . ?
C5 C4 C1 109.5(8) . . ?
C5 C4 C2 110.5(8) . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 C10 116.6(9) . . ?
C10 C5 C4 122.5(9) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(10) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C11 119.3(11) . . ?
C8 C7 C6 119.0(10) . . ?
C8 C7 C11 121.7(10) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.6(10) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C12 118.3(9) . . ?
C10 C9 C8 117.8(10) . . ?
C10 C9 C12 123.7(9) . . ?
O1 C10 C5 115.0(8) . . ?
O1 C10 C9 122.7(9) . . ?
C9 C10 C5 122.2(9) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.4 . . ?
C9 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C9 115.4(8) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C14 C13 C12 123.5(10) . . ?
C14 C13 C18 119.3(9) . . ?
C18 C13 C12 117.1(9) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(11) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C23 120.2(11) . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 C23 120.0(10) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(10) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C19 119.6(9) . . ?
C18 C17 C16 117.5(9) . . ?
C18 C17 C19 122.8(9) . . ?
O2 C18 C13 117.1(8) . . ?
O2 C18 C17 121.7(9) . . ?
C17 C18 C13 121.2(9) . . ?
C20 C19 C17 107.5(8) . . ?
C20 C19 C22 110.3(9) . . ?
C21 C19 C17 113.1(9) . . ?
C21 C19 C20 107.5(9) . . ?
C21 C19 C22 107.4(8) . . ?
C22 C19 C17 111.1(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C24 107.2(8) . . ?
C25 C27 C26 110.6(8) . . ?
C25 C27 C28 110.8(8) . . ?
C26 C27 C24 106.4(8) . . ?
C28 C27 C24 111.5(8) . . ?
C28 C27 C26 110.2(8) . . ?
C29 C28 C27 121.6(9) . . ?
C29 C28 C33 116.8(9) . . ?
C33 C28 C27 121.5(8) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.3(10) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 117.8(9) . . ?
C29 C30 C34 121.0(9) . . ?
C31 C30 C34 121.2(9) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(9) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 119.6(9) . . ?
C31 C32 C35 120.7(9) . . ?
C33 C32 C35 119.7(9) . . ?
O4 C33 C28 120.2(8) . . ?
O4 C33 C32 120.2(8) . . ?
C28 C33 C32 119.5(8) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.2 . . ?
C32 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 C32 116.5(8) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C37 C36 C35 120.3(9) . . ?
C37 C36 C41 119.5(8) . . ?
C41 C36 C35 120.1(8) . . ?
C36 C37 H37 118.3 . . ?
C36 C37 C38 123.5(9) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C39 116.5(9) . . ?
C37 C38 C42 123.1(9) . . ?
C39 C38 C42 120.5(9) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(9) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 117.9(9) . . ?
C39 C40 C43 120.5(9) . . ?
C41 C40 C43 121.3(9) . . ?
O3 C41 C36 120.2(8) . . ?
O3 C41 C40 119.9(9) . . ?
C36 C41 C40 119.8(8) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C40 111.9(8) . . ?
C44 C43 C45 106.4(9) . . ?
C45 C43 C40 110.3(9) . . ?
C46 C43 C40 108.5(8) . . ?
C46 C43 C44 108.6(9) . . ?
C46 C43 C45 111.2(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 110.2 . . ?
O5 C47 H47B 110.2 . . ?
O5 C47 H47C 111.6 . . ?
O5 C47 H47D 111.6 . . ?
O5 C47 C48 107.4(9) . . ?
O5 C47 C48A 101(3) . . ?
H47A C47 H47B 108.5 . . ?
H47C C47 H47D 109.4 . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C48A C47 H47C 111.6 . . ?
C48A C47 H47D 111.6 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C47 C48 C49 102.0(13) . . ?
H48A C48 H48B 109.2 . . ?
C49 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C47 C48A H48C 110.4 . . ?
C47 C48A H48D 110.4 . . ?
H48C C48A H48D 108.6 . . ?
C49A C48A C47 107(5) . . ?
C49A C48A H48C 110.4 . . ?
C49A C48A H48D 110.4 . . ?
C48 C49 H49A 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.5 . . ?
C50 C49 C48 107.3(14) . . ?
C50 C49 H49A 110.3 . . ?
C50 C49 H49B 110.3 . . ?
C48A C49A H49C 112.2 . . ?
C48A C49A H49D 112.2 . . ?
C48A C49A C50 98(7) . . ?
H49C C49A H49D 109.8 . . ?
C50 C49A H49C 112.2 . . ?
C50 C49A H49D 112.2 . . ?
O5 C50 C49 104.0(12) . . ?
O5 C50 C49A 109(5) . . ?
O5 C50 H50A 111.0 . . ?
O5 C50 H50B 111.0 . . ?
O5 C50 H50C 110.0 . . ?
O5 C50 H50D 110.0 . . ?
C49 C50 H50A 111.0 . . ?
C49 C50 H50B 111.0 . . ?
C49A C50 H50C 110.0 . . ?
C49A C50 H50D 110.0 . . ?
H50A C50 H50B 109.0 . . ?
H50C C50 H50D 108.4 . . ?
O6 C51 H51A 113.0 . . ?
O6 C51 H51B 113.0 . . ?
O6 C51 C52 93(2) . . ?
H51A C51 H51B 110.4 . . ?
C52 C51 H51A 113.0 . . ?
C52 C51 H51B 113.0 . . ?
O6 C51A H51C 110.3 . . ?
O6 C51A H51D 110.3 . . ?
O6 C51A C52A 107(2) . . ?
H51C C51A H51D 108.6 . . ?
C52A C51A H51C 110.3 . . ?
C52A C51A H51D 110.3 . . ?
C51 C52 H52A 110.5 . . ?
C51 C52 H52B 110.5 . . ?
C51 C52 C53 106(3) . . ?
H52A C52 H52B 108.7 . . ?
C53 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
C51A C52A H52C 111.1 . . ?
C51A C52A H52D 111.1 . . ?
H52C C52A H52D 109.0 . . ?
C53A C52A C51A 103(2) . . ?
C53A C52A H52C 111.1 . . ?
C53A C52A H52D 111.1 . . ?
C52 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C54 C53 C52 104(4) . . ?
C54 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C52A C53A H53C 112.0 . . ?
C52A C53A H53D 112.0 . . ?
C52A C53A C54A 99(2) . . ?
H53C C53A H53D 109.7 . . ?
C54A C53A H53C 112.0 . . ?
C54A C53A H53D 112.0 . . ?
O6 C54 C53 105(4) . . ?
O6 C54 H54A 110.7 . . ?
O6 C54 H54B 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O6 C54A C53A 108.3(19) . . ?
O6 C54A H54C 110.0 . . ?
O6 C54A H54D 110.0 . . ?
C53A C54A H54C 110.0 . . ?
C53A C54A H54D 110.0 . . ?
H54C C54A H54D 108.4 . . ?
O7 C55 H55A 110.8 . . ?
O7 C55 H55B 110.8 . . ?
O7 C55 C56 104.7(9) . . ?
H55A C55 H55B 108.9 . . ?
C56 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 C55 103.0(10) . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
C56 C57 H57A 110.7 . . ?
C56 C57 H57B 110.7 . . ?
C56 C57 C58 105.3(11) . . ?
H57A C57 H57B 108.8 . . ?
C58 C57 H57A 110.7 . . ?
C58 C57 H57B 110.7 . . ?
O7 C58 C57 104.2(9) . . ?
O7 C58 H58A 110.9 . . ?
O7 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C59 O8 C60 99.2(15) . . ?
O8 C59 H59A 111.2 . . ?
O8 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
C62 C59 O8 103.0(14) . . ?
C62 C59 H59A 111.2 . . ?
C62 C59 H59B 111.2 . . ?
O8 C60 H60A 110.2 . . ?
O8 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 O8 107.7(18) . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
C60 C61 H61A 111.1 . . ?
C60 C61 H61B 111.1 . . ?
C60 C61 C62 103.1(16) . . ?
H61A C61 H61B 109.1 . . ?
C62 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
C59 C62 C61 108.3(14) . . ?
C59 C62 H62A 110.0 . . ?
C59 C62 H62B 110.0 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C60A O8A C59A 106.5(14) . . ?
O8A C59A H59C 109.1 . . ?
O8A C59A H59D 109.1 . . ?
O8A C59A C62A 112.6(17) . . ?
H59C C59A H59D 107.8 . . ?
C62A C59A H59C 109.1 . . ?
C62A C59A H59D 109.1 . . ?
O8A C60A H60C 110.7 . . ?
O8A C60A H60D 110.7 . . ?
O8A C60A C61A 105.0(13) . . ?
H60C C60A H60D 108.8 . . ?
C61A C60A H60C 110.7 . . ?
C61A C60A H60D 110.7 . . ?
C60A C61A H61C 110.8 . . ?
C60A C61A H61D 110.8 . . ?
C60A C61A C62A 104.6(13) . . ?
H61C C61A H61D 108.9 . . ?
C62A C61A H61C 110.8 . . ?
C62A C61A H61D 110.8 . . ?
C59A C62A C61A 100.2(15) . . ?
C59A C62A H62C 111.7 . . ?
C59A C62A H62D 111.7 . . ?
C61A C62A H62C 111.7 . . ?
C61A C62A H62D 111.7 . . ?
H62C C62A H62D 109.5 . . ?
C64 O9 C63 107.4(17) . . ?
O9 C63 H63A 109.0 . . ?
O9 C63 H63B 109.0 . . ?
O9 C63 C66 113(2) . . ?
H63A C63 H63B 107.8 . . ?
C66 C63 H63A 109.0 . . ?
C66 C63 H63B 109.0 . . ?
O9 C64 H64A 111.1 . . ?
O9 C64 H64B 111.1 . . ?
O9 C64 C65 103(2) . . ?
H64A C64 H64B 109.1 . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C64 C65 H65A 110.2 . . ?
C64 C65 H65B 110.2 . . ?
C64 C65 C66 107(2) . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 H65A 110.2 . . ?
C66 C65 H65B 110.2 . . ?
C63 C66 C65 94(2) . . ?
C63 C66 H66A 112.9 . . ?
C63 C66 H66B 112.9 . . ?
C65 C66 H66A 112.9 . . ?
C65 C66 H66B 112.9 . . ?
H66A C66 H66B 110.3 . . ?
C63A O9A C64A 112(2) . . ?
O9A C63A H63C 109.8 . . ?
O9A C63A H63D 109.8 . . ?
O9A C63A C66A 109(3) . . ?
H63C C63A H63D 108.2 . . ?
C66A C63A H63C 109.8 . . ?
C66A C63A H63D 109.8 . . ?
O9A C64A H64C 109.6 . . ?
O9A C64A H64D 109.6 . . ?
O9A C64A C65A 110(3) . . ?
H64C C64A H64D 108.1 . . ?
C65A C64A H64C 109.6 . . ?
C65A C64A H64D 109.6 . . ?
C64A C65A H65C 111.4 . . ?
C64A C65A H65D 111.4 . . ?
C64A C65A C66A 102(2) . . ?
H65C C65A H65D 109.3 . . ?
C66A C65A H65C 111.4 . . ?
C66A C65A H65D 111.4 . . ?
C63A C66A H66C 111.3 . . ?
C63A C66A H66D 111.3 . . ?
C65A C66A C63A 102(3) . . ?
C65A C66A H66C 111.3 . . ?
C65A C66A H66D 111.3 . . ?
H66C C66A H66D 109.2 . . ?
C70 O10 C67 84.3(19) . . ?
O10 C67 H67A 109.1 . . ?
O10 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 O10 112.5(19) . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 C67 112(2) . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C68 C69 H69A 111.4 . . ?
C68 C69 H69B 111.4 . . ?
C68 C69 C70 102(2) . . ?
H69A C69 H69B 109.3 . . ?
C70 C69 H69A 111.4 . . ?
C70 C69 H69B 111.4 . . ?
O10 C70 C69 112.8(19) . . ?
O10 C70 H70A 109.0 . . ?
O10 C70 H70B 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C67A O10A C70A 129(3) . . ?
O10A C67A H67C 114.0 . . ?
O10A C67A H67D 114.0 . . ?
H67C C67A H67D 111.2 . . ?
C68A C67A O10A 88(3) . . ?
C68A C67A H67C 114.0 . . ?
C68A C67A H67D 114.0 . . ?
C67A C68A H68C 104.3 . . ?
C67A C68A H68D 104.3 . . ?
C67A C68A C69A 132(4) . . ?
H68C C68A H68D 105.6 . . ?
C69A C68A H68C 104.3 . . ?
C69A C68A H68D 104.3 . . ?
C68A C69A H69C 111.7 . . ?
C68A C69A H69D 111.7 . . ?
C68A C69A C70A 100(3) . . ?
H69C C69A H69D 109.4 . . ?
C70A C69A H69C 111.7 . . ?
C70A C69A H69D 111.7 . . ?
O10A C70A C69A 86(3) . . ?
O10A C70A H70C 114.3 . . ?
O10A C70A H70D 114.3 . . ?
C69A C70A H70C 114.3 . . ?
C69A C70A H70D 114.3 . . ?
H70C C70A H70D 111.5 . . ?

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
Nd1 O2 C18 C13 64.9(18) . . . . ?
Nd1 O2 C18 C17 -115.8(14) . . . . ?
Nd1 O3 C41 C36 -11.6(17) . . . . ?
Nd1 O3 C41 C40 170.4(8) . . . . ?
Nd1 O4 C33 C28 -163.0(7) . . . . ?
Nd1 O4 C33 C32 18.2(15) . . . . ?
Nd1 O5 C47 C48 133.6(8) . . . . ?
Nd1 O5 C47 C48A -167(4) . . . . ?
Nd1 O5 C50 C49 -142.4(9) . . . . ?
Nd1 O5 C50 C49A -167(4) . . . . ?
Nd1 O6 C51 C52 -148.1(19) . . . . ?
Nd1 O6 C51A C52A -157.8(13) . . . . ?
Nd1 O6 C54 C53 159(3) . . . . ?
Nd1 O6 C54A C53A -172(2) . . . . ?
Nd1 O7 C55 C56 -166.1(9) . . . . ?
Nd1 O7 C58 C57 -173.3(7) . . . . ?
O5 C47 C48 C49 29.8(13) . . . . ?
O5 C47 C48A C49A -43(6) . . . . ?
O6 C51 C52 C53 -34(3) . . . . ?
O6 C51A C52A C53A -31(3) . . . . ?
O7 C55 C56 C57 -25.1(16) . . . . ?
C1 C4 C5 C6 118.1(10) . . . . ?
C1 C4 C5 C10 -64.4(12) . . . . ?
C2 C4 C5 C6 -122.3(10) . . . . ?
C2 C4 C5 C10 55.1(12) . . . . ?
C3 C4 C5 C6 -3.2(13) . . . . ?
C3 C4 C5 C10 174.3(8) . . . . ?
C4 C5 C6 C7 177.1(9) . . . . ?
C4 C5 C10 O1 5.6(12) . . . . ?
C4 C5 C10 C9 -177.4(8) . . . . ?
C5 C6 C7 C8 0.4(14) . . . . ?
C5 C6 C7 C11 179.1(9) . . . . ?
C6 C5 C10 O1 -176.8(8) . . . . ?
C6 C5 C10 C9 0.2(13) . . . . ?
C6 C7 C8 C9 0.2(15) . . . . ?
C7 C8 C9 C10 -0.5(14) . . . . ?
C7 C8 C9 C12 -177.3(9) . . . . ?
C8 C9 C10 O1 177.1(8) . . . . ?
C8 C9 C10 C5 0.4(13) . . . . ?
C8 C9 C12 C13 -67.0(12) . . . . ?
C9 C12 C13 C14 -17.8(14) . . . . ?
C9 C12 C13 C18 161.9(9) . . . . ?
C10 C5 C6 C7 -0.5(13) . . . . ?
C10 C9 C12 C13 116.5(10) . . . . ?
C11 C7 C8 C9 -178.5(9) . . . . ?
C12 C9 C10 O1 -6.3(14) . . . . ?
C12 C9 C10 C5 176.9(8) . . . . ?
C12 C13 C14 C15 180.0(9) . . . . ?
C12 C13 C18 O2 1.0(13) . . . . ?
C12 C13 C18 C17 -178.3(8) . . . . ?
C13 C14 C15 C16 -2.1(15) . . . . ?
C13 C14 C15 C23 -175.0(9) . . . . ?
C14 C13 C18 O2 -179.3(8) . . . . ?
C14 C13 C18 C17 1.4(14) . . . . ?
C14 C15 C16 C17 2.4(16) . . . . ?
C15 C16 C17 C18 -0.7(15) . . . . ?
C15 C16 C17 C19 -177.6(9) . . . . ?
C16 C17 C18 O2 179.5(9) . . . . ?
C16 C17 C18 C13 -1.2(14) . . . . ?
C16 C17 C19 C20 111.4(10) . . . . ?
C16 C17 C19 C21 -7.0(13) . . . . ?
C16 C17 C19 C22 -127.9(10) . . . . ?
C18 C13 C14 C15 0.3(14) . . . . ?
C18 C17 C19 C20 -65.2(12) . . . . ?
C18 C17 C19 C21 176.3(9) . . . . ?
C18 C17 C19 C22 55.5(12) . . . . ?
C19 C17 C18 O2 -3.7(14) . . . . ?
C19 C17 C18 C13 175.5(9) . . . . ?
C23 C15 C16 C17 175.2(9) . . . . ?
C24 C27 C28 C29 -2.6(12) . . . . ?
C24 C27 C28 C33 -178.7(8) . . . . ?
C25 C27 C28 C29 116.7(10) . . . . ?
C25 C27 C28 C33 -59.3(11) . . . . ?
C26 C27 C28 C29 -120.6(10) . . . . ?
C26 C27 C28 C33 63.4(11) . . . . ?
C27 C28 C29 C30 -176.5(9) . . . . ?
C27 C28 C33 O4 -6.0(13) . . . . ?
C27 C28 C33 C32 172.8(8) . . . . ?
C28 C29 C30 C31 2.8(14) . . . . ?
C28 C29 C30 C34 179.8(8) . . . . ?
C29 C28 C33 O4 177.7(8) . . . . ?
C29 C28 C33 C32 -3.4(12) . . . . ?
C29 C30 C31 C32 -1.4(14) . . . . ?
C30 C31 C32 C33 -2.3(14) . . . . ?
C30 C31 C32 C35 -180.0(8) . . . . ?
C31 C32 C33 O4 -176.4(8) . . . . ?
C31 C32 C33 C28 4.8(13) . . . . ?
C31 C32 C35 C36 72.8(12) . . . . ?
C32 C35 C36 C37 -77.5(12) . . . . ?
C32 C35 C36 C41 104.9(10) . . . . ?
C33 C28 C29 C30 -0.3(13) . . . . ?
C33 C32 C35 C36 -104.8(10) . . . . ?
C34 C30 C31 C32 -178.4(9) . . . . ?
C35 C32 C33 O4 1.3(12) . . . . ?
C35 C32 C33 C28 -177.5(8) . . . . ?
C35 C36 C37 C38 -177.6(9) . . . . ?
C35 C36 C41 O3 -3.5(13) . . . . ?
C35 C36 C41 C40 174.4(9) . . . . ?
C36 C37 C38 C39 2.1(15) . . . . ?
C36 C37 C38 C42 -178.4(10) . . . . ?
C37 C36 C41 O3 178.9(9) . . . . ?
C37 C36 C41 C40 -3.2(13) . . . . ?
C37 C38 C39 C40 -1.0(16) . . . . ?
C38 C39 C40 C41 -2.0(15) . . . . ?
C38 C39 C40 C43 172.6(10) . . . . ?
C39 C40 C41 O3 -178.0(8) . . . . ?
C39 C40 C41 C36 4.1(13) . . . . ?
C39 C40 C43 C44 3.6(14) . . . . ?
C39 C40 C43 C45 121.8(10) . . . . ?
C39 C40 C43 C46 -116.2(10) . . . . ?
C41 C36 C37 C38 0.0(15) . . . . ?
C41 C40 C43 C44 178.0(9) . . . . ?
C41 C40 C43 C45 -63.8(11) . . . . ?
C41 C40 C43 C46 58.2(12) . . . . ?
C42 C38 C39 C40 179.4(10) . . . . ?
C43 C40 C41 O3 7.5(14) . . . . ?
C43 C40 C41 C36 -170.5(9) . . . . ?
C47 O5 C50 C49 29.1(12) . . . . ?
C47 O5 C50 C49A 5(5) . . . . ?
C47 C48 C49 C50 -11.4(15) . . . . ?
C47 C48A C49A C50 44(6) . . . . ?
C48 C49 C50 O5 -10.4(14) . . . . ?
C48A C49A C50 O5 -30(6) . . . . ?
C50 O5 C47 C48 -38.4(12) . . . . ?
C50 O5 C47 C48A 21(4) . . . . ?
C51 O6 C54 C53 -33(7) . . . . ?
C51 C52 C53 C54 20(5) . . . . ?
C51A O6 C54A C53A 17(3) . . . . ?
C51A C52A C53A C54A 39(3) . . . . ?
C52 C53 C54 O6 6(6) . . . . ?
C52A C53A C54A O6 -35(3) . . . . ?
C54 O6 C51 C52 43(5) . . . . ?
C54A O6 C51A C52A 9(3) . . . . ?
C55 O7 C58 C57 16.1(13) . . . . ?
C55 C56 C57 C58 35.1(16) . . . . ?
C56 C57 C58 O7 -32.6(14) . . . . ?
C58 O7 C55 C56 5.1(14) . . . . ?
O8 C59 C62 C61 -37(3) . . . . ?
O8 C60 C61 C62 14(3) . . . . ?
C59 O8 C60 C61 -35(3) . . . . ?
C60 O8 C59 C62 42(2) . . . . ?
C60 C61 C62 C59 14(4) . . . . ?
O8A C59A C62A C61A -13(4) . . . . ?
O8A C60A C61A C62A -34(3) . . . . ?
C59A O8A C60A C61A 26(3) . . . . ?
C60A O8A C59A C62A -8(4) . . . . ?
C60A C61A C62A C59A 28(4) . . . . ?
O9 C63 C66 C65 -30(3) . . . . ?
O9 C64 C65 C66 -35(3) . . . . ?
C63 O9 C64 C65 14(2) . . . . ?
C64 O9 C63 C66 11(3) . . . . ?
C64 C65 C66 C63 38(3) . . . . ?
O9A C63A C66A C65A -19(4) . . . . ?
O9A C64A C65A C66A -16(4) . . . . ?
C63A O9A C64A C65A 5(4) . . . . ?
C64A O9A C63A C66A 9(4) . . . . ?
C64A C65A C66A C63A 20(4) . . . . ?
O10 C67 C68 C69 32(4) . . . . ?
C67 O10 C70 C69 34(3) . . . . ?
C67 C68 C69 C70 -6(4) . . . . ?
C68 C69 C70 O10 -23(4) . . . . ?
C70 O10 C67 C68 -38(3) . . . . ?
O10A C67A C68A C69A 0(7) . . . . ?
C67A O10A C70A C69A -23(6) . . . . ?
C67A C68A C69A C70A -12(7) . . . . ?
C68A C69A C70A O10A 16(4) . . . . ?
C70A O10A C67A C68A 18(6) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: The crystal quality is not good and it suffers from disorder
thf solvent molecules.
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE:  There are no suitable acceptors around this H atom.
;
# start Validation Reply Form
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Nd1       4.30 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom Nd and are typically more pronounced for
heavier atom.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2099577'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 O7 Y, 3(C4 H8 O1)'
_chemical_formula_sum            'C70 H109 O10 Y'
_chemical_formula_weight         1199.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.254(3)
_cell_length_b                   17.600(4)
_cell_length_c                   28.387(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.72(3)
_cell_angle_gamma                90
_cell_volume                     6608(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            83342
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.911
_diffrn_reflns_theta_min         1.362
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12242
_reflns_number_total             15405
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0145(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         15405
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.060
_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)+(0.0576P)²+7.5401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.053) H1A(0.069) H1B(0.069) H1C(0.069) H2A(0.063) H2B(0.063)
 H2C(0.063) H3A(0.067) H3B(0.067) H3C(0.067) H6(0.041) H8(0.049) H11A(0.076)
 H11B(0.076) H11C(0.076) H12A(0.057) H12B(0.057) H14(0.044) H16(0.045)
 H20A(0.092) H20B(0.092) H20C(0.092) H21A(0.085) H21B(0.085) H21C(0.085)
 H22A(0.061) H22B(0.061) H22C(0.061) H23A(0.074) H23B(0.074) H23C(0.074)
 H24A(0.067) H24B(0.067) H24C(0.067) H25A(0.059) H25B(0.059) H25C(0.059)
 H26A(0.06) H26B(0.06) H26C(0.06) H29(0.037) H31(0.035) H34A(0.058) H34B(0.058)
 H34C(0.058) H35A(0.032) H35B(0.032) H37(0.039) H39(0.039) H42A(0.081)
 H42B(0.081) H42C(0.081) H44A(0.059) H44B(0.059) H44C(0.059) H45A(0.056)
 H45B(0.056) H45C(0.056) H46A(0.056) H46B(0.056) H46C(0.056) H47A(0.068)
 H47B(0.068) H47C(0.068) H47D(0.068) H48A(0.062) H48B(0.062) H48C(0.067)
 H48D(0.067) H49A(0.078) H49B(0.078) H49C(0.07) H49D(0.07) H50A(0.065)
 H50B(0.065) H50C(0.065) H50D(0.065) H51A(0.052) H51B(0.052) H51C(0.056)
 H51D(0.056) H52A(0.071) H52B(0.071) H52C(0.065) H52D(0.065) H53A(0.073)
 H53B(0.073) H53C(0.065) H53D(0.065) H54A(0.052) H54B(0.052) H54C(0.04)
 H54D(0.04) H55A(0.073) H55B(0.073) H56A(0.089) H56B(0.089) H57A(0.076)
 H57B(0.076) H58A(0.053) H58B(0.053) H59A(0.046) H59B(0.046) H60A(0.077)
 H60B(0.077) H61A(0.077) H61B(0.077) H62A(0.081) H62B(0.081) H59C(0.107)
 H59D(0.107) H60C(0.081) H60D(0.081) H61C(0.091) H61D(0.091) H62C(0.191)
 H62D(0.191) H63A(0.12) H63B(0.12) H64A(0.084) H64B(0.084) H65A(0.137)
 H65B(0.137) H66A(0.178) H66B(0.178) H63C(0.125) H63D(0.125) H64C(0.101)
 H64D(0.101) H65C(0.132) H65D(0.132) H66C(0.105) H66D(0.105) H67A(0.11)
 H67B(0.11) H68A(0.072) H68B(0.072) H69A(0.096) H69B(0.096) H70A(0.183)
 H70B(0.183) H67C(0.199) H67D(0.199) H68C(0.147) H68D(0.147) H69C(0.161)
 H69D(0.161) H70C(0.296) H70D(0.296)
 Fixed X: H1(0.244442) H1A(0.283364) H1B(0.166368) H1C(0.231777) H2A(0.106773)
 H2B(0.039476) H2C(0.080424) H3A(0.146744) H3B(0.110681) H3C(0.226001)
 H6(0.313796) H8(0.489094) H11A(0.506895) H11B(0.507091) H11C(0.414492)
 H12A(0.376359) H12B(0.40726) H14(0.559245) H16(0.795103) H20A(0.773853)
 H20B(0.762955) H20C(0.66426) H21A(0.830694) H21B(0.862855) H21C(0.87327)
 H22A(0.600168) H22B(0.704821) H22C(0.657678) H23A(0.787628) H23B(0.708454)
 H23C(0.801052) H24A(0.365118) H24B(0.46009) H24C(0.477438) H25A(0.581095)
 H25B(0.561764) H25C(0.536641) H26A(0.357635) H26B(0.384912) H26C(0.291013)
 H29(0.370029) H31(0.308937) H34A(0.328316) H34B(0.338334) H34C(0.232128)
 H35A(0.391779) H35B(0.385574) H37(0.216862) H39(-0.00509) H42A(-0.023419)
 H42B(0.074672) H42C(0.004019) H44A(-0.016909) H44B(-0.043962) H44C(-0.076918)
 H45A(0.009876) H45B(0.036884) H45C(0.124489) H46A(0.220092) H46B(0.131959)
 H46C(0.16121) H47A(0.482244) H47B(0.476859) H47C(0.432412) H47D(0.50656)
 H48A(0.359654) H48B(0.416474) H48C(0.402508) H48D(0.430942) H49A(0.224314)
 H49B(0.289761) H49C(0.265411) H49D(0.24133) H50A(0.299009) H50B(0.220864)
 H50C(0.221049) H50D(0.290777) H51A(0.190325) H51B(0.304036) H51C(0.199153)
 H51D(0.286682) H52A(0.158215) H52B(0.253828) H52C(0.179336) H52D(0.102635)
 H53A(0.126988) H53B(0.064005) H53C(0.037228) H53D(0.059527) H54A(0.220527)
 H54B(0.138052) H54C(0.141489) H54D(0.200235) H55A(0.465244) H55B(0.557923)
 H56A(0.657123) H56B(0.590364) H57A(0.482354) H57B(0.589536) H58A(0.560284)
 H58B(0.446694) H59A(-0.043294) H59B(0.062542) H60A(-0.019685) H60B(0.099421)
 H61A(0.111496) H61B(-0.010267) H62A(-0.000711) H62B(0.118406) H59C(0.165566)
 H59D(0.062236) H60C(-0.027597) H60D(-0.087966) H61C(-0.029744) H61D(0.076737)
 H62C(0.127263) H62D(0.015353) H63A(0.343624) H63B(0.287095) H64A(0.099891)
 H64B(0.175627) H65A(0.112722) H65B(0.228588) H66A(0.156209) H66B(0.249177)
 H63C(0.261169) H63D(0.206202) H64C(0.023727) H64D(0.087374) H65C(0.117917)
 H65D(0.188769) H66C(0.225597) H66D(0.306011) H67A(0.219035) H67B(0.102033)
 H68A(0.065021) H68B(0.183882) H69A(0.052543) H69B(0.166101) H70A(0.130107)
 H70B(0.236755) H67C(0.257104) H67D(0.173528) H68C(0.243205) H68D(0.165211)
 H69C(0.132552) H69D(0.051828) H70C(-0.011322) H70D(0.077383)
 Fixed Y: H1(0.426681) H1A(0.32967) H1B(0.307311) H1C(0.319732) H2A(0.415618)
 H2B(0.407208) H2C(0.488985) H3A(0.497945) H3B(0.412811) H3C(0.43655)
 H6(0.526735) H8(0.590332) H11A(0.59456) H11B(0.65635) H11C(0.652673)
 H12A(0.465767) H12B(0.553291) H14(0.426307) H16(0.430785) H20A(0.616381)
 H20B(0.621438) H20C(0.623583) H21A(0.428764) H21B(0.505787) H21C(0.498728)
 H22A(0.516854) H22B(0.508196) H22C(0.436859) H23A(0.416761) H23B(0.348001)
 H23C(0.347851) H24A(0.350031) H24B(0.399482) H24C(0.322604) H25A(0.393881)
 H25B(0.470345) H25C(0.46735) H26A(0.511951) H26B(0.51068) H26C(0.462455)
 H29(0.266912) H31(0.238749) H34A(0.142948) H34B(0.12514) H34C(0.151858)
 H35A(0.420137) H35B(0.334141) H37(0.277035) H39(0.418287) H42A(0.261338)
 H42B(0.224368) H42C(0.280269) H44A(0.52549) H44B(0.607109) H44C(0.531594)
 H45A(0.576595) H45B(0.652814) H45C(0.605451) H46A(0.596679) H46B(0.647046)
 H46C(0.566945) H47A(0.746654) H47B(0.664682) H47C(0.674342) H47D(0.711139)
 H48A(0.70045) H48B(0.780852) H48C(0.79499) H48D(0.821771) H49A(0.755368)
 H49B(0.826292) H49C(0.840025) H49D(0.771644) H50A(0.775328) H50B(0.710268)
 H50C(0.707562) H50D(0.76392) H51A(0.712387) H51B(0.712086) H51C(0.707564)
 H51D(0.681277) H52A(0.705745) H52B(0.650714) H52C(0.613842) H52D(0.67867)
 H53A(0.561622) H53B(0.610175) H53C(0.602057) H53D(0.539849) H54A(0.507061)
 H54B(0.538385) H54C(0.526442) H54D(0.497796) H55A(0.763306) H55B(0.717483)
 H56A(0.732715) H56B(0.808929) H57A(0.753297) H57B(0.717693) H58A(0.605867)
 H58B(0.626094) H59A(0.41596) H59B(0.458379) H60A(0.275839) H60B(0.256976)
 H61A(0.246369) H61B(0.246563) H62A(0.36129) H62B(0.367703) H59C(0.366079)
 H59D(0.4057) H60C(0.217493) H60D(0.295335) H61C(0.313298) H61D(0.273065)
 H62C(0.398168) H62D(0.424893) H63A(0.737053) H63B(0.663966) H64A(0.786389)
 H64B(0.858496) H65A(0.807019) H65B(0.831821) H66A(0.676132) H66B(0.713207)
 H63C(0.676796) H63D(0.651665) H64C(0.767389) H64D(0.774547) H65C(0.846278)
 H65D(0.846346) H66C(0.769626) H66D(0.785286) H67A(0.167895) H67B(0.191513)
 H68A(0.096879) H68B(0.084233) H69A(-0.003353) H69B(-0.024156) H70A(0.002892)
 H70B(0.028167) H67C(0.12405) H67D(0.112752) H68C(0.010102) H68D(-0.002085)
 H69C(-0.016124) H69D(-0.018638) H70C(0.070159) H70D(0.078143)
 Fixed Z: H1(0.136103) H1A(0.000141) H1B(0.000422) H1C(0.049201) H2A(0.074417)
 H2B(0.02582) H2C(0.042663) H3A(-0.037533) H3B(-0.049105) H3C(-0.054256) H6(-
 0.021113) H8(0.092668) H11A(-0.020208) H11B(0.021157) H11C(-0.017862)
 H12A(0.173604) H12B(0.172772) H14(0.11252) H16(0.208835) H20A(0.249829)
 H20B(0.305557) H20C(0.269983) H21A(0.289793) H21B(0.316712) H21C(0.261032)
 H22A(0.319183) H22B(0.350133) H22C(0.321512) H23A(0.103258) H23B(0.100819)
 H23C(0.13991) H24A(0.48421) H24B(0.503823) H24C(0.475348) H25A(0.42154)
 H25B(0.450102) H25C(0.394226) H26A(0.409106) H26B(0.46485) H26C(0.442768)
 H29(0.425968) H31(0.286795) H34A(0.398212) H34B(0.343429) H34C(0.361548)
 H35A(0.252464) H35B(0.23471) H37(0.215082) H39(0.167804) H42A(0.192479)
 H42B(0.171698) H42C(0.139672) H44A(0.128444) H44B(0.14904) H44C(0.175435)
 H45A(0.250214) H45B(0.222982) H45C(0.251127) H46A(0.175962) H46B(0.15056)
 H46C(0.12851) H47A(0.222092) H47B(0.197487) H47C(0.179767) H47D(0.221056)
 H48A(0.143756) H48B(0.152867) H48C(0.163174) H48D(0.21625) H49A(0.172154)
 H49B(0.192415) H49C(0.214903) H49D(0.177604) H50A(0.267389) H50B(0.248187)
 H50C(0.241224) H50D(0.273259) H51A(0.333246) H51B(0.357829) H51C(0.348765)
 H51D(0.386831) H52A(0.412455) H52B(0.424333) H52C(0.42878) H52D(0.408111)
 H53A(0.416363) H53B(0.37635) H53C(0.349048) H53D(0.390102) H54A(0.363495)
 H54B(0.324048) H54C(0.310635) H54D(0.358658) H55A(0.316314) H55B(0.295808)
 H56A(0.362735) H56B(0.365877) H57A(0.415009) H57B(0.434053) H58A(0.393963)
 H58B(0.406718) H59A(0.356901) H59B(0.369489) H60A(0.312318) H60B(0.312879)
 H61A(0.39119) H61B(0.388794) H62A(0.425182) H62B(0.418014) H59C(0.386563)
 H59D(0.399964) H60C(0.348148) H60D(0.356188) H61C(0.285011) H61D(0.299961)
 H62C(0.312747) H62D(0.325081) H63A(0.525956) H63B(0.504607) H64A(0.473718)
 H64B(0.47768) H65A(0.553743) H65B(0.553513) H66A(0.555007) H66B(0.588313)
 H63C(0.512194) H63D(0.558346) H64C(0.516234) H64D(0.470399) H65C(0.548801)
 H65D(0.505) H66C(0.591333) H66D(0.551624) H67A(0.079994) H67B(0.078445)
 H68A(0.116091) H68B(0.126793) H69A(0.071284) H69B(0.090763) H70A(0.000519)
 H70B(0.025831) H67C(0.064766) H67D(0.103486) H68C(0.045774) H68D(0.085658)
 H69C(-0.002184) H69D(0.037282) H70C(0.00884) H70D(-0.027104)
;
_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
Y1 Y 0.38705(2) 0.56282(2) 0.28714(2) 0.02743(8) Uani 1 1 d . . . . .
O1 O 0.26473(15) 0.40712(11) 0.11143(6) 0.0352(4) Uani 1 1 d . . . . .
H1 H 0.244442 0.426681 0.136103 0.053 Uiso 1 1 calc DR U . . .
O2 O 0.51261(14) 0.54307(10) 0.24622(6) 0.0318(4) Uani 1 1 d . . . . .
O3 O 0.26341(13) 0.52045(9) 0.24375(6) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.40167(14) 0.46815(9) 0.33387(6) 0.0289(4) Uani 1 1 d . . . . .
O5 O 0.36838(15) 0.68128(10) 0.24318(7) 0.0381(4) Uani 1 1 d . . . . .
O6 O 0.25512(16) 0.60434(12) 0.33592(7) 0.0442(5) Uani 1 1 d . . . . .
O7 O 0.47626(15) 0.65397(10) 0.33982(7) 0.0370(4) Uani 1 1 d . . . . .
C1 C 0.2211(3) 0.33689(16) 0.01641(11) 0.0460(7) Uani 1 1 d . . . . .
H1A H 0.283364 0.329670 0.000141 0.069 Uiso 1 1 calc R U . . .
H1B H 0.166368 0.307311 0.000422 0.069 Uiso 1 1 calc R U . . .
H1C H 0.231777 0.319732 0.049201 0.069 Uiso 1 1 calc R U . . .
C2 C 0.0960(2) 0.43458(18) 0.04202(10) 0.0418(6) Uani 1 1 d . . . . .
H2A H 0.106773 0.415618 0.074417 0.063 Uiso 1 1 calc R U . . .
H2B H 0.039476 0.407208 0.025820 0.063 Uiso 1 1 calc R U . . .
H2C H 0.080424 0.488985 0.042663 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1666(2) 0.44433(19) -0.03598(10) 0.0448(7) Uani 1 1 d . . . . .
H3A H 0.146744 0.497945 -0.037533 0.067 Uiso 1 1 calc R U . . .
H3B H 0.110681 0.412811 -0.049105 0.067 Uiso 1 1 calc R U . . .
H3C H 0.226001 0.436550 -0.054256 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1923(2) 0.42191(15) 0.01560(9) 0.0339(6) Uani 1 1 d . . . . .
C5 C 0.2804(2) 0.46930(14) 0.03795(9) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.3325(2) 0.52169(15) 0.01161(9) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.313796 0.526735 -0.021113 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4108(2) 0.56691(15) 0.03128(11) 0.0385(6) Uani 1 1 d . . . . .
C8 C 0.4371(2) 0.55893(17) 0.07864(11) 0.0406(6) Uani 1 1 d . . . . .
H8 H 0.489094 0.590332 0.092668 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3903(2) 0.50635(16) 0.10691(9) 0.0357(6) Uani 1 1 d . . . . .
C10 C 0.3124(2) 0.46161(14) 0.08605(9) 0.0300(5) Uani 1 1 d . . . . .
C11 C 0.4646(3) 0.62252(18) 0.00092(13) 0.0508(8) Uani 1 1 d . . . . .
H11A H 0.506895 0.594560 -0.020208 0.076 Uiso 1 1 calc R U . . .
H11B H 0.507091 0.656350 0.021157 0.076 Uiso 1 1 calc R U . . .
H11C H 0.414492 0.652673 -0.017862 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4207(2) 0.5030(2) 0.15892(10) 0.0473(8) Uani 1 1 d . . . . .
H12A H 0.376359 0.465767 0.173604 0.057 Uiso 1 1 calc DR U . . .
H12B H 0.407260 0.553291 0.172772 0.057 Uiso 1 1 calc R U . . .
C13 C 0.5295(2) 0.48183(15) 0.17272(9) 0.0331(5) Uani 1 1 d . . . . .
C14 C 0.5880(2) 0.44113(15) 0.14265(10) 0.0364(6) Uani 1 1 d . . . . .
H14 H 0.559245 0.426307 0.112520 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6877(2) 0.42154(14) 0.15560(11) 0.0377(6) Uani 1 1 d . . . . .
C16 C 0.7273(2) 0.44438(15) 0.19965(11) 0.0376(6) Uani 1 1 d . . . . .
H16 H 0.795103 0.430785 0.208835 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6733(2) 0.48629(14) 0.23137(10) 0.0328(5) Uani 1 1 d . . . . .
C18 C 0.5712(2) 0.50454(13) 0.21768(9) 0.0299(5) Uani 1 1 d . . . . .
C19 C 0.7246(2) 0.51485(16) 0.27813(10) 0.0386(6) Uani 1 1 d . . . . .
C20 C 0.7321(3) 0.60197(19) 0.27565(13) 0.0615(10) Uani 1 1 d . . . . .
H20A H 0.773853 0.616381 0.249829 0.092 Uiso 1 1 calc R U . . .
H20B H 0.762955 0.621438 0.305557 0.092 Uiso 1 1 calc R U . . .
H20C H 0.664260 0.623583 0.269983 0.092 Uiso 1 1 calc R U . . .
C21 C 0.8326(2) 0.4843(2) 0.28724(12) 0.0568(9) Uani 1 1 d . . . . .
H21A H 0.830694 0.428764 0.289793 0.085 Uiso 1 1 calc R U . . .
H21B H 0.862855 0.505787 0.316712 0.085 Uiso 1 1 calc R U . . .
H21C H 0.873270 0.498728 0.261032 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6666(2) 0.49213(17) 0.32114(10) 0.0404(6) Uani 1 1 d . . . . .
H22A H 0.600168 0.516854 0.319183 0.061 Uiso 1 1 calc R U . . .
H22B H 0.704821 0.508196 0.350133 0.061 Uiso 1 1 calc R U . . .
H22C H 0.657678 0.436859 0.321512 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7518(3) 0.37989(18) 0.12195(12) 0.0492(8) Uani 1 1 d . . . . .
H23A H 0.787628 0.416761 0.103258 0.074 Uiso 1 1 calc R U . . .
H23B H 0.708454 0.348001 0.100819 0.074 Uiso 1 1 calc R U . . .
H23C H 0.801052 0.347851 0.139910 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4334(3) 0.36694(17) 0.47791(9) 0.0449(7) Uani 1 1 d . . . . .
H24A H 0.365118 0.350031 0.484210 0.067 Uiso 1 1 calc R U . . .
H24B H 0.460090 0.399482 0.503823 0.067 Uiso 1 1 calc R U . . .
H24C H 0.477438 0.322604 0.475348 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5369(2) 0.43821(16) 0.42365(10) 0.0395(6) Uani 1 1 d . . . . .
H25A H 0.581095 0.393881 0.421540 0.059 Uiso 1 1 calc R U . . .
H25B H 0.561764 0.470345 0.450102 0.059 Uiso 1 1 calc R U . . .
H25C H 0.536641 0.467350 0.394226 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3594(2) 0.48048(16) 0.43763(9) 0.0403(6) Uani 1 1 d . . . . .
H26A H 0.357635 0.511951 0.409106 0.060 Uiso 1 1 calc R U . . .
H26B H 0.384912 0.510680 0.464850 0.060 Uiso 1 1 calc R U . . .
H26C H 0.291013 0.462455 0.442768 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4296(2) 0.41181(15) 0.43157(9) 0.0349(6) Uani 1 1 d . . . . .
C28 C 0.39045(19) 0.36376(14) 0.38896(8) 0.0295(5) Uani 1 1 d . . . . .
C29 C 0.3653(2) 0.28731(14) 0.39492(9) 0.0312(5) Uani 1 1 d . . . . .
H29 H 0.370029 0.266912 0.425968 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3338(2) 0.23958(14) 0.35774(9) 0.0307(5) Uani 1 1 d . . . . .
C31 C 0.32933(19) 0.27035(14) 0.31282(9) 0.0294(5) Uani 1 1 d . . . . .
H31 H 0.308937 0.238749 0.286795 0.035 Uiso 1 1 calc R U . . .
C32 C 0.35358(18) 0.34575(13) 0.30429(8) 0.0252(5) Uani 1 1 d . . . . .
C33 C 0.38208(19) 0.39452(13) 0.34248(8) 0.0270(5) Uani 1 1 d . . . . .
C34 C 0.3057(2) 0.15769(15) 0.36595(10) 0.0386(6) Uani 1 1 d . . . . .
H34A H 0.328316 0.142948 0.398212 0.058 Uiso 1 1 calc R U . . .
H34B H 0.338334 0.125140 0.343429 0.058 Uiso 1 1 calc R U . . .
H34C H 0.232128 0.151858 0.361548 0.058 Uiso 1 1 calc R U . . .
C35 C 0.35156(19) 0.37283(13) 0.25342(8) 0.0266(5) Uani 1 1 d . . . . .
H35A H 0.391779 0.420137 0.252464 0.032 Uiso 1 1 calc R U . . .
H35B H 0.385574 0.334141 0.234710 0.032 Uiso 1 1 calc R U . . .
C36 C 0.24784(19) 0.38803(13) 0.22963(8) 0.0266(5) Uani 1 1 d . . . . .
C37 C 0.1901(2) 0.32697(14) 0.21191(9) 0.0323(5) Uani 1 1 d . . . . .
H37 H 0.216862 0.277035 0.215082 0.039 Uiso 1 1 calc R U . . .
C38 C 0.0948(2) 0.33707(15) 0.18983(9) 0.0358(6) Uani 1 1 d . . . . .
C39 C 0.0596(2) 0.41086(15) 0.18359(9) 0.0326(5) Uani 1 1 d . . . . .
H39 H -0.005090 0.418287 0.167804 0.039 Uiso 1 1 calc R U . . .
C40 C 0.11447(19) 0.47481(14) 0.19935(8) 0.0271(5) Uani 1 1 d . . . . .
C41 C 0.20920(18) 0.46273(13) 0.22503(8) 0.0250(5) Uani 1 1 d . . . . .
C42 C 0.0320(3) 0.26981(17) 0.17183(13) 0.0543(9) Uani 1 1 d . . . . .
H42A H -0.023419 0.261338 0.192479 0.081 Uiso 1 1 calc R U . . .
H42B H 0.074672 0.224368 0.171698 0.081 Uiso 1 1 calc R U . . .
H42C H 0.004019 0.280269 0.139672 0.081 Uiso 1 1 calc R U . . .
C43 C 0.0765(2) 0.55536(14) 0.18734(9) 0.0310(5) Uani 1 1 d . . . . .
C44 C -0.0245(2) 0.55484(16) 0.15734(10) 0.0394(6) Uani 1 1 d . . . . .
H44A H -0.016909 0.525490 0.128444 0.059 Uiso 1 1 calc R U . . .
H44B H -0.043962 0.607109 0.149040 0.059 Uiso 1 1 calc R U . . .
H44C H -0.076918 0.531594 0.175435 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0605(2) 0.60174(15) 0.23194(10) 0.0371(6) Uani 1 1 d . . . . .
H45A H 0.009876 0.576595 0.250214 0.056 Uiso 1 1 calc R U . . .
H45B H 0.036884 0.652814 0.222982 0.056 Uiso 1 1 calc R U . . .
H45C H 0.124489 0.605451 0.251127 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1545(2) 0.59512(15) 0.15792(10) 0.0371(6) Uani 1 1 d . . . . .
H46A H 0.220092 0.596679 0.175962 0.056 Uiso 1 1 calc R U . . .
H46B H 0.131959 0.647046 0.150560 0.056 Uiso 1 1 calc R U . . .
H46C H 0.161210 0.566945 0.128510 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4357(3) 0.7077(2) 0.20789(13) 0.0565(9) Uani 1 1 d D . . . .
H47A H 0.482244 0.746654 0.222092 0.068 Uiso 0.603(10) 1 calc R U P A 1
H47B H 0.476859 0.664682 0.197487 0.068 Uiso 0.603(10) 1 calc R U P A 1
H47C H 0.432412 0.674342 0.179767 0.068 Uiso 0.397(10) 1 calc R U P A 2
H47D H 0.506560 0.711139 0.221056 0.068 Uiso 0.397(10) 1 calc R U P A 2
C48 C 0.3787(4) 0.7397(3) 0.1677(2) 0.0515(18) Uani 0.603(10) 1 d . . P A 1
H48A H 0.359654 0.700450 0.143756 0.062 Uiso 0.603(10) 1 calc R U P A 1
H48B H 0.416474 0.780852 0.152867 0.062 Uiso 0.603(10) 1 calc R U P A 1
C48A C 0.3933(7) 0.7832(5) 0.1967(4) 0.056(3) Uani 0.397(10) 1 d D . P A 2
H48C H 0.402508 0.794990 0.163174 0.067 Uiso 0.397(10) 1 calc R U P A 2
H48D H 0.430942 0.821771 0.216250 0.067 Uiso 0.397(10) 1 calc R U P A 2
C49 C 0.2868(10) 0.7701(5) 0.1909(4) 0.065(3) Uani 0.603(10) 1 d . . P A 1
H49A H 0.224314 0.755368 0.172154 0.078 Uiso 0.603(10) 1 calc R U P A 1
H49B H 0.289761 0.826292 0.192415 0.078 Uiso 0.603(10) 1 calc R U P A 1
C49A C 0.2852(16) 0.7884(7) 0.2052(6) 0.059(3) Uani 0.397(10) 1 d D . P A 2
H49C H 0.265411 0.840025 0.214903 0.070 Uiso 0.397(10) 1 calc R U P A 2
H49D H 0.241330 0.771644 0.177604 0.070 Uiso 0.397(10) 1 calc R U P A 2
C50 C 0.2859(3) 0.73561(17) 0.24306(14) 0.0545(8) Uani 1 1 d D . . . .
H50A H 0.299009 0.775328 0.267389 0.065 Uiso 0.603(10) 1 calc R U P A 1
H50B H 0.220864 0.710268 0.248187 0.065 Uiso 0.603(10) 1 calc R U P A 1
H50C H 0.221049 0.707562 0.241224 0.065 Uiso 0.397(10) 1 calc R U P A 2
H50D H 0.290777 0.763920 0.273259 0.065 Uiso 0.397(10) 1 calc R U P A 2
C51 C 0.2397(9) 0.6835(6) 0.3538(4) 0.043(2) Uani 0.51(2) 1 d . . P B 1
H51A H 0.190325 0.712387 0.333246 0.052 Uiso 0.51(2) 1 calc R U P B 1
H51B H 0.304036 0.712086 0.357829 0.052 Uiso 0.51(2) 1 calc R U P B 1
C51A C 0.2262(10) 0.6638(7) 0.3675(5) 0.047(3) Uani 0.49(2) 1 d . . P B 2
H51C H 0.199153 0.707564 0.348765 0.056 Uiso 0.49(2) 1 calc R U P B 2
H51D H 0.286682 0.681277 0.386831 0.056 Uiso 0.49(2) 1 calc R U P B 2
C52 C 0.1987(11) 0.6635(7) 0.4005(3) 0.059(3) Uani 0.51(2) 1 d . . P B 1
H52A H 0.158215 0.705745 0.412455 0.071 Uiso 0.51(2) 1 calc R U P B 1
H52B H 0.253828 0.650714 0.424333 0.071 Uiso 0.51(2) 1 calc R U P B 1
C52A C 0.1476(12) 0.6366(7) 0.3996(3) 0.054(3) Uani 0.49(2) 1 d . . P B 2
H52C H 0.179336 0.613842 0.428780 0.065 Uiso 0.49(2) 1 calc R U P B 2
H52D H 0.102635 0.678670 0.408111 0.065 Uiso 0.49(2) 1 calc R U P B 2
C53 C 0.1326(11) 0.5944(7) 0.3883(5) 0.061(3) Uani 0.51(2) 1 d . . P B 1
H53A H 0.126988 0.561622 0.416363 0.073 Uiso 0.51(2) 1 calc R U P B 1
H53B H 0.064005 0.610175 0.376350 0.073 Uiso 0.51(2) 1 calc R U P B 1
C53A C 0.0907(10) 0.5782(5) 0.3700(4) 0.054(3) Uani 0.49(2) 1 d . . P B 2
H53C H 0.037228 0.602057 0.349048 0.065 Uiso 0.49(2) 1 calc R U P B 2
H53D H 0.059527 0.539849 0.390102 0.065 Uiso 0.49(2) 1 calc R U P B 2
C54 C 0.1863(14) 0.5532(10) 0.3505(6) 0.043(3) Uani 0.51(2) 1 d . . P B 1
H54A H 0.220527 0.507061 0.363495 0.052 Uiso 0.51(2) 1 calc R U P B 1
H54B H 0.138052 0.538385 0.324048 0.052 Uiso 0.51(2) 1 calc R U P B 1
C54A C 0.1710(13) 0.5428(9) 0.3419(5) 0.033(2) Uani 0.49(2) 1 d . . P B 2
H54C H 0.141489 0.526442 0.310635 0.040 Uiso 0.49(2) 1 calc R U P B 2
H54D H 0.200235 0.497796 0.358658 0.040 Uiso 0.49(2) 1 calc R U P B 2
C55 C 0.5193(3) 0.72571(18) 0.32409(12) 0.0605(10) Uani 1 1 d . . . . .
H55A H 0.465244 0.763306 0.316314 0.073 Uiso 1 1 calc R U . . .
H55B H 0.557923 0.717483 0.295808 0.073 Uiso 1 1 calc R U . . .
C56 C 0.5877(4) 0.7527(2) 0.36476(14) 0.0743(13) Uani 1 1 d . . . . .
H56A H 0.657123 0.732715 0.362735 0.089 Uiso 1 1 calc R U . . .
H56B H 0.590364 0.808929 0.365877 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5401(3) 0.7216(2) 0.40648(13) 0.0635(10) Uani 1 1 d . . . . .
H57A H 0.482354 0.753297 0.415009 0.076 Uiso 1 1 calc R U . . .
H57B H 0.589536 0.717693 0.434053 0.076 Uiso 1 1 calc R U . . .
C58 C 0.5050(3) 0.64353(17) 0.38948(10) 0.0440(7) Uani 1 1 d . . . . .
H58A H 0.560284 0.605867 0.393963 0.053 Uiso 1 1 calc R U . . .
H58B H 0.446694 0.626094 0.406718 0.053 Uiso 1 1 calc R U . . .
O8 O 0.0713(5) 0.3744(4) 0.3232(2) 0.0309(17) Uani 0.335(7) 1 d D U P C 1
C59 C 0.0305(7) 0.4084(5) 0.3627(3) 0.038(2) Uani 0.335(7) 1 d D U P C 1
H59A H -0.043294 0.415960 0.356901 0.046 Uiso 0.335(7) 1 calc R U P C 1
H59B H 0.062542 0.458379 0.369489 0.046 Uiso 0.335(7) 1 calc R U P C 1
C60 C 0.0477(14) 0.2881(8) 0.3275(5) 0.064(4) Uani 0.335(7) 1 d D U P C 1
H60A H -0.019685 0.275839 0.312318 0.077 Uiso 0.335(7) 1 calc R U P C 1
H60B H 0.099421 0.256976 0.312879 0.077 Uiso 0.335(7) 1 calc R U P C 1
C61 C 0.0502(13) 0.2751(7) 0.3802(5) 0.064(4) Uani 0.335(7) 1 d D U P C 1
H61A H 0.111496 0.246369 0.391190 0.077 Uiso 0.335(7) 1 calc R U P C 1
H61B H -0.010267 0.246563 0.388794 0.077 Uiso 0.335(7) 1 calc R U P C 1
C62 C 0.0515(13) 0.3566(7) 0.4019(4) 0.068(3) Uani 0.335(7) 1 d D U P C 1
H62A H -0.000711 0.361290 0.425182 0.081 Uiso 0.335(7) 1 calc R U P C 1
H62B H 0.118406 0.367703 0.418014 0.081 Uiso 0.335(7) 1 calc R U P C 1
O8A O 0.0498(9) 0.2918(6) 0.3911(3) 0.167(4) Uani 0.665(7) 1 d D U P C 2
C59A C 0.0913(7) 0.3663(5) 0.3800(3) 0.089(2) Uani 0.665(7) 1 d D U P C 2
H59C H 0.165566 0.366079 0.386563 0.107 Uiso 0.665(7) 1 calc R U P C 2
H59D H 0.062236 0.405700 0.399964 0.107 Uiso 0.665(7) 1 calc R U P C 2
C60A C -0.0206(5) 0.2732(4) 0.3517(2) 0.0672(18) Uani 0.665(7) 1 d D U P C 2
H60C H -0.027597 0.217493 0.348148 0.081 Uiso 0.665(7) 1 calc R U P C 2
H60D H -0.087966 0.295335 0.356188 0.081 Uiso 0.665(7) 1 calc R U P C 2
C61A C 0.0226(7) 0.3059(5) 0.3111(3) 0.076(2) Uani 0.665(7) 1 d D U P C 2
H61C H -0.029744 0.313298 0.285011 0.091 Uiso 0.665(7) 1 calc R U P C 2
H61D H 0.076737 0.273065 0.299961 0.091 Uiso 0.665(7) 1 calc R U P C 2
C62A C 0.0663(14) 0.3838(7) 0.3291(5) 0.159(6) Uani 0.665(7) 1 d D U P C 2
H62C H 0.127263 0.398168 0.312747 0.191 Uiso 0.665(7) 1 calc R U P C 2
H62D H 0.015353 0.424893 0.325081 0.191 Uiso 0.665(7) 1 calc R U P C 2
O9 O 0.2466(5) 0.7582(3) 0.4736(2) 0.0654(17) Uani 0.466(5) 1 d . U P D 1
C63 C 0.2766(10) 0.7172(8) 0.5144(4) 0.100(3) Uani 0.466(5) 1 d D U P D 1
H63A H 0.343624 0.737053 0.525956 0.120 Uiso 0.466(5) 1 calc R U P D 1
H63B H 0.287095 0.663966 0.504607 0.120 Uiso 0.466(5) 1 calc R U P D 1
C64 C 0.1663(7) 0.8049(5) 0.4870(4) 0.070(2) Uani 0.466(5) 1 d D U P D 1
H64A H 0.099891 0.786389 0.473718 0.084 Uiso 0.466(5) 1 calc R U P D 1
H64B H 0.175627 0.858496 0.477680 0.084 Uiso 0.466(5) 1 calc R U P D 1
C65 C 0.1780(18) 0.7947(10) 0.5405(5) 0.114(5) Uani 0.466(5) 1 d D U P D 1
H65A H 0.112722 0.807019 0.553743 0.137 Uiso 0.466(5) 1 calc R U P D 1
H65B H 0.228588 0.831821 0.553513 0.137 Uiso 0.466(5) 1 calc R U P D 1
C66 C 0.2107(17) 0.7147(12) 0.5572(7) 0.149(6) Uani 0.466(5) 1 d D U P D 1
H66A H 0.156209 0.676132 0.555007 0.178 Uiso 0.466(5) 1 calc R U P D 1
H66B H 0.249177 0.713207 0.588313 0.178 Uiso 0.466(5) 1 calc R U P D 1
O9A O 0.1222(5) 0.6946(4) 0.5102(2) 0.094(2) Uani 0.534(5) 1 d . U P D 2
C63A C 0.2084(11) 0.6913(7) 0.5337(5) 0.104(3) Uani 0.534(5) 1 d D U P D 2
H63C H 0.261169 0.676796 0.512194 0.125 Uiso 0.534(5) 1 calc R U P D 2
H63D H 0.206202 0.651665 0.558346 0.125 Uiso 0.534(5) 1 calc R U P D 2
C64A C 0.0922(7) 0.7624(6) 0.5045(3) 0.084(2) Uani 0.534(5) 1 d D U P D 2
H64C H 0.023727 0.767389 0.516234 0.101 Uiso 0.534(5) 1 calc R U P D 2
H64D H 0.087374 0.774547 0.470399 0.101 Uiso 0.534(5) 1 calc R U P D 2
C65A C 0.1563(12) 0.8135(8) 0.5280(6) 0.110(4) Uani 0.534(5) 1 d D U P D 2
H65C H 0.117917 0.846278 0.548801 0.132 Uiso 0.534(5) 1 calc R U P D 2
H65D H 0.188769 0.846346 0.505000 0.132 Uiso 0.534(5) 1 calc R U P D 2
C66A C 0.2363(8) 0.7689(6) 0.5571(4) 0.087(3) Uani 0.534(5) 1 d D U P D 2
H66C H 0.225597 0.769626 0.591333 0.105 Uiso 0.534(5) 1 calc R U P D 2
H66D H 0.306011 0.785286 0.551624 0.105 Uiso 0.534(5) 1 calc R U P D 2
O10 O 0.1354(13) 0.1234(10) 0.0146(5) 0.143(5) Uani 0.448(9) 1 d . U P E 1
C67 C 0.1492(12) 0.1495(7) 0.0725(5) 0.092(4) Uani 0.448(9) 1 d D . P E 1
H67A H 0.219035 0.167895 0.079994 0.110 Uiso 0.448(9) 1 calc R U P E 1
H67B H 0.102033 0.191513 0.078445 0.110 Uiso 0.448(9) 1 calc R U P E 1
C68 C 0.1296(7) 0.0881(5) 0.1013(3) 0.060(2) Uani 0.448(9) 1 d D . P E 1
H68A H 0.065021 0.096879 0.116091 0.072 Uiso 0.448(9) 1 calc R U P E 1
H68B H 0.183882 0.084233 0.126793 0.072 Uiso 0.448(9) 1 calc R U P E 1
C69 C 0.1231(10) 0.0153(7) 0.0747(4) 0.080(3) Uani 0.448(9) 1 d D . P E 1
H69A H 0.052543 -0.003353 0.071284 0.096 Uiso 0.448(9) 1 calc R U P E 1
H69B H 0.166101 -0.024156 0.090763 0.096 Uiso 0.448(9) 1 calc R U P E 1
C70 C 0.163(2) 0.0359(11) 0.0253(8) 0.153(10) Uani 0.448(9) 1 d D . P E 1
H70A H 0.130107 0.002892 0.000519 0.183 Uiso 0.448(9) 1 calc R U P E 1
H70B H 0.236755 0.028167 0.025831 0.183 Uiso 0.448(9) 1 calc R U P E 1
O10A O 0.1088(13) 0.1337(9) 0.0357(6) 0.190(6) Uani 0.552(9) 1 d D U P E 2
C67A C 0.1892(17) 0.1038(11) 0.0703(6) 0.166(7) Uani 0.552(9) 1 d D . P E 2
H67C H 0.257104 0.124050 0.064766 0.199 Uiso 0.552(9) 1 calc R U P E 2
H67D H 0.173528 0.112752 0.103486 0.199 Uiso 0.552(9) 1 calc R U P E 2
C68A C 0.1783(15) 0.0280(10) 0.0572(6) 0.122(5) Uani 0.552(9) 1 d . . P E 2
H68C H 0.243205 0.010102 0.045774 0.147 Uiso 0.552(9) 1 calc R U P E 2
H68D H 0.165211 -0.002085 0.085658 0.147 Uiso 0.552(9) 1 calc R U P E 2
C69A C 0.1039(13) 0.0133(9) 0.0235(4) 0.134(5) Uani 0.552(9) 1 d . . P E 2
H69C H 0.132552 -0.016124 -0.002184 0.161 Uiso 0.552(9) 1 calc R U P E 2
H69D H 0.051828 -0.018638 0.037282 0.161 Uiso 0.552(9) 1 calc R U P E 2
C70A C 0.0628(17) 0.0718(9) 0.0064(7) 0.247(12) Uani 0.552(9) 1 d D . P E 2
H70C H -0.011322 0.070159 0.008840 0.296 Uiso 0.552(9) 1 calc R U P E 2
H70D H 0.077383 0.078143 -0.027104 0.296 Uiso 0.552(9) 1 calc R U P E 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
Y1 O2 2.119(2) . ?
Y1 O3 2.1207(17) . ?
Y1 O4 2.1309(17) . ?
Y1 O5 2.4341(19) . ?
Y1 O6 2.413(2) . ?
Y1 O7 2.4451(18) . ?
O1 H1 0.8400 . ?
O1 C10 1.377(3) . ?
O2 C18 1.342(3) . ?
O3 C41 1.335(3) . ?
O4 C33 1.347(3) . ?
O5 C47 1.460(4) . ?
O5 C50 1.452(4) . ?
O6 C51 1.501(11) . ?
O6 C51A 1.446(11) . ?
O6 C54 1.364(17) . ?
O6 C54A 1.571(15) . ?
O7 C55 1.467(3) . ?
O7 C58 1.448(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.544(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.538(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.533(4) . ?
C4 C5 1.538(4) . ?
C5 C6 1.398(4) . ?
C5 C10 1.410(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(4) . ?
C7 C8 1.374(4) . ?
C7 C11 1.512(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(4) . ?
C9 C10 1.399(4) . ?
C9 C12 1.506(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.415(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 C16 1.384(4) . ?
C15 C23 1.509(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 C18 1.420(4) . ?
C17 C19 1.537(4) . ?
C19 C20 1.538(4) . ?
C19 C21 1.535(4) . ?
C19 C22 1.538(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.532(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.527(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.541(4) . ?
C27 C28 1.538(3) . ?
C28 C29 1.399(3) . ?
C28 C33 1.424(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 C31 1.383(4) . ?
C30 C34 1.510(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 C33 1.415(3) . ?
C32 C35 1.519(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(3) . ?
C36 C37 1.394(3) . ?
C36 C41 1.414(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 C39 1.388(4) . ?
C38 C42 1.517(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(3) . ?
C40 C41 1.426(3) . ?
C40 C43 1.535(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.540(4) . ?
C43 C45 1.533(4) . ?
C43 C46 1.539(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.441(6) . ?
C47 C48A 1.469(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.519(12) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.47(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.602(12) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.419(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.505(11) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.506(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.499(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.510(19) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.505(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.499(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.483(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.519(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.410(9) . ?
O8 C60 1.556(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.453(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.510(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.562(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.464(10) . ?
O8A C60A 1.447(10) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.495(12) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.439(9) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.561(12) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.400(11) . ?
O9 C64 1.417(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.542(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.525(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.540(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.287(13) . ?
O9A C64A 1.264(11) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.554(13) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.380(14) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.521(13) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.705(19) . ?
O10 C70 1.61(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.390(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.487(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.57(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.498(16) . ?
O10A C70A 1.477(15) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.39(2) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.35(2) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.25(2) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O3 103.22(7) . . ?
O2 Y1 O4 99.79(7) . . ?
O2 Y1 O5 85.23(7) . . ?
O2 Y1 O6 171.23(7) . . ?
O2 Y1 O7 94.42(7) . . ?
O3 Y1 O4 97.02(7) . . ?
O3 Y1 O5 87.39(7) . . ?
O3 Y1 O6 83.01(7) . . ?
O3 Y1 O7 155.62(7) . . ?
O4 Y1 O5 172.32(7) . . ?
O4 Y1 O6 85.38(7) . . ?
O4 Y1 O7 96.40(6) . . ?
O5 Y1 O7 77.33(6) . . ?
O6 Y1 O5 88.94(7) . . ?
O6 Y1 O7 77.88(7) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Y1 156.86(16) . . ?
C41 O3 Y1 151.02(15) . . ?
C33 O4 Y1 148.69(15) . . ?
C47 O5 Y1 125.35(17) . . ?
C50 O5 Y1 128.08(19) . . ?
C50 O5 C47 106.4(2) . . ?
C51 O6 Y1 126.5(5) . . ?
C51A O6 Y1 143.7(6) . . ?
C51A O6 C54A 102.3(8) . . ?
C54 O6 Y1 119.9(8) . . ?
C54 O6 C51 113.6(8) . . ?
C54A O6 Y1 113.5(6) . . ?
C55 O7 Y1 124.11(17) . . ?
C58 O7 Y1 126.76(15) . . ?
C58 O7 C55 108.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C2 C4 C1 110.2(2) . . ?
C3 C4 C1 107.6(2) . . ?
C3 C4 C2 106.8(2) . . ?
C3 C4 C5 111.7(2) . . ?
C5 C4 C1 109.8(2) . . ?
C5 C4 C2 110.6(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 C10 117.0(2) . . ?
C10 C5 C4 121.4(2) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C11 120.4(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C11 121.6(3) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 118.2(3) . . ?
C8 C9 C12 119.2(3) . . ?
C10 C9 C12 122.4(3) . . ?
O1 C10 C5 117.0(2) . . ?
O1 C10 C9 121.4(2) . . ?
C9 C10 C5 121.6(2) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.1 . . ?
C9 C12 H12B 108.1 . . ?
C9 C12 C13 116.9(2) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C14 C13 C12 121.8(2) . . ?
C14 C13 C18 120.0(3) . . ?
C18 C13 C12 118.2(2) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C23 121.1(3) . . ?
C16 C15 C14 117.7(3) . . ?
C16 C15 C23 121.1(3) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(3) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 117.5(3) . . ?
C16 C17 C19 120.8(2) . . ?
C18 C17 C19 121.6(2) . . ?
O2 C18 C13 118.7(2) . . ?
O2 C18 C17 121.8(2) . . ?
C13 C18 C17 119.5(2) . . ?
C17 C19 C20 108.2(2) . . ?
C17 C19 C22 112.6(2) . . ?
C21 C19 C17 112.8(3) . . ?
C21 C19 C20 107.2(3) . . ?
C21 C19 C22 106.5(2) . . ?
C22 C19 C20 109.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C26 107.2(2) . . ?
C24 C27 C28 112.5(2) . . ?
C25 C27 C24 107.7(2) . . ?
C25 C27 C26 110.6(2) . . ?
C25 C27 C28 108.7(2) . . ?
C28 C27 C26 110.1(2) . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 C33 118.2(2) . . ?
C33 C28 C27 121.4(2) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.4(2) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C34 121.6(2) . . ?
C31 C30 C29 117.1(2) . . ?
C31 C30 C34 121.3(2) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.5(2) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 C35 118.4(2) . . ?
C33 C32 C35 121.7(2) . . ?
O4 C33 C28 122.0(2) . . ?
O4 C33 C32 119.3(2) . . ?
C32 C33 C28 118.7(2) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.3 . . ?
C32 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C32 116.0(2) . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 C41 119.8(2) . . ?
C41 C36 C35 121.2(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 117.9(2) . . ?
C37 C38 C42 121.1(2) . . ?
C39 C38 C42 121.0(2) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.3(2) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 117.8(2) . . ?
C39 C40 C43 121.1(2) . . ?
C41 C40 C43 121.1(2) . . ?
O3 C41 C36 119.2(2) . . ?
O3 C41 C40 121.6(2) . . ?
C36 C41 C40 119.2(2) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.2(2) . . ?
C40 C43 C46 108.6(2) . . ?
C45 C43 C40 111.7(2) . . ?
C45 C43 C44 107.3(2) . . ?
C45 C43 C46 109.9(2) . . ?
C46 C43 C44 107.1(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
O5 C47 H47C 111.5 . . ?
O5 C47 H47D 111.5 . . ?
O5 C47 C48A 101.2(4) . . ?
H47A C47 H47B 108.1 . . ?
H47C C47 H47D 109.3 . . ?
C48 C47 O5 110.8(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48A C47 H47C 111.5 . . ?
C48A C47 H47D 111.5 . . ?
C47 C48 H48A 111.6 . . ?
C47 C48 H48B 111.6 . . ?
C47 C48 C49 100.8(6) . . ?
H48A C48 H48B 109.4 . . ?
C49 C48 H48A 111.6 . . ?
C49 C48 H48B 111.6 . . ?
C47 C48A H48C 109.1 . . ?
C47 C48A H48D 109.1 . . ?
C47 C48A C49A 112.5(8) . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A H48C 109.1 . . ?
C49A C48A H48D 109.1 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
C48 C49 C50 108.8(7) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C48A C49A H49C 112.3 . . ?
C48A C49A H49D 112.3 . . ?
H49C C49A H49D 109.9 . . ?
C50 C49A C48A 97.2(12) . . ?
C50 C49A H49C 112.3 . . ?
C50 C49A H49D 112.3 . . ?
O5 C50 C49 101.6(5) . . ?
O5 C50 H50A 111.4 . . ?
O5 C50 H50B 111.4 . . ?
O5 C50 H50C 108.8 . . ?
O5 C50 H50D 108.8 . . ?
C49 C50 H50A 111.4 . . ?
C49 C50 H50B 111.4 . . ?
C49A C50 O5 113.6(8) . . ?
C49A C50 H50C 108.8 . . ?
C49A C50 H50D 108.8 . . ?
H50A C50 H50B 109.3 . . ?
H50C C50 H50D 107.7 . . ?
O6 C51 H51A 112.1 . . ?
O6 C51 H51B 112.1 . . ?
O6 C51 C52 98.4(6) . . ?
H51A C51 H51B 109.7 . . ?
C52 C51 H51A 112.1 . . ?
C52 C51 H51B 112.1 . . ?
O6 C51A H51C 109.3 . . ?
O6 C51A H51D 109.3 . . ?
O6 C51A C52A 111.5(8) . . ?
H51C C51A H51D 108.0 . . ?
C52A C51A H51C 109.3 . . ?
C52A C51A H51D 109.3 . . ?
C51 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C51 C52 C53 102.9(7) . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
C51A C52A H52C 111.2 . . ?
C51A C52A H52D 111.2 . . ?
H52C C52A H52D 109.1 . . ?
C53A C52A C51A 102.9(7) . . ?
C53A C52A H52C 111.2 . . ?
C53A C52A H52D 111.2 . . ?
C52 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 C52 104.7(8) . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C52A C53A H53C 111.1 . . ?
C52A C53A H53D 111.1 . . ?
C52A C53A C54A 103.5(8) . . ?
H53C C53A H53D 109.0 . . ?
C54A C53A H53C 111.1 . . ?
C54A C53A H53D 111.1 . . ?
O6 C54 C53 104.7(10) . . ?
O6 C54 H54A 110.8 . . ?
O6 C54 H54B 110.8 . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O6 C54A H54C 110.2 . . ?
O6 C54A H54D 110.2 . . ?
C53A C54A O6 107.7(9) . . ?
C53A C54A H54C 110.2 . . ?
C53A C54A H54D 110.2 . . ?
H54C C54A H54D 108.5 . . ?
O7 C55 H55A 110.6 . . ?
O7 C55 H55B 110.6 . . ?
O7 C55 C56 105.5(3) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 C55 103.3(3) . . ?
C57 C56 H56A 111.1 . . ?
C57 C56 H56B 111.1 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C56 C57 C58 102.6(3) . . ?
H57A C57 H57B 109.2 . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O7 C58 C57 104.5(2) . . ?
O7 C58 H58A 110.9 . . ?
O7 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?
C59 O8 C60 105.2(7) . . ?
O8 C59 H59A 110.5 . . ?
O8 C59 H59B 110.5 . . ?
O8 C59 C62 106.2(7) . . ?
H59A C59 H59B 108.7 . . ?
C62 C59 H59A 110.5 . . ?
C62 C59 H59B 110.5 . . ?
O8 C60 H60A 111.0 . . ?
O8 C60 H60B 111.0 . . ?
H60A C60 H60B 109.0 . . ?
C61 C60 O8 103.6(9) . . ?
C61 C60 H60A 111.0 . . ?
C61 C60 H60B 111.0 . . ?
C60 C61 H61A 110.8 . . ?
C60 C61 H61B 110.8 . . ?
C60 C61 C62 104.5(9) . . ?
H61A C61 H61B 108.9 . . ?
C62 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C59 C62 C61 106.1(8) . . ?
C59 C62 H62A 110.5 . . ?
C59 C62 H62B 110.5 . . ?
C61 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C60A O8A C59A 105.5(7) . . ?
O8A C59A H59C 109.8 . . ?
O8A C59A H59D 109.8 . . ?
O8A C59A C62A 109.3(7) . . ?
H59C C59A H59D 108.3 . . ?
C62A C59A H59C 109.8 . . ?
C62A C59A H59D 109.8 . . ?
O8A C60A H60C 110.7 . . ?
O8A C60A H60D 110.7 . . ?
H60C C60A H60D 108.8 . . ?
C61A C60A O8A 105.0(6) . . ?
C61A C60A H60C 110.7 . . ?
C61A C60A H60D 110.7 . . ?
C60A C61A H61C 110.9 . . ?
C60A C61A H61D 110.9 . . ?
C60A C61A C62A 104.4(7) . . ?
H61C C61A H61D 108.9 . . ?
C62A C61A H61C 110.9 . . ?
C62A C61A H61D 110.9 . . ?
C59A C62A C61A 100.8(7) . . ?
C59A C62A H62C 111.6 . . ?
C59A C62A H62D 111.6 . . ?
C61A C62A H62C 111.6 . . ?
C61A C62A H62D 111.6 . . ?
H62C C62A H62D 109.4 . . ?
C63 O9 C64 104.8(8) . . ?
O9 C63 H63A 107.0 . . ?
O9 C63 H63B 107.0 . . ?
O9 C63 C66 121.5(12) . . ?
H63A C63 H63B 106.7 . . ?
C66 C63 H63A 107.0 . . ?
C66 C63 H63B 107.0 . . ?
O9 C64 H64A 111.8 . . ?
O9 C64 H64B 111.8 . . ?
O9 C64 C65 99.7(10) . . ?
H64A C64 H64B 109.6 . . ?
C65 C64 H64A 111.8 . . ?
C65 C64 H64B 111.8 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
C64 C65 C66 115.0(14) . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
C63 C66 H66A 114.7 . . ?
C63 C66 H66B 114.7 . . ?
C65 C66 C63 83.8(13) . . ?
C65 C66 H66A 114.7 . . ?
C65 C66 H66B 114.7 . . ?
H66A C66 H66B 111.8 . . ?
C64A O9A C63A 111.8(9) . . ?
O9A C63A H63C 109.4 . . ?
O9A C63A H63D 109.4 . . ?
O9A C63A C66A 111.1(10) . . ?
H63C C63A H63D 108.0 . . ?
C66A C63A H63C 109.4 . . ?
C66A C63A H63D 109.4 . . ?
O9A C64A H64C 109.2 . . ?
O9A C64A H64D 109.2 . . ?
O9A C64A C65A 112.0(10) . . ?
H64C C64A H64D 107.9 . . ?
C65A C64A H64C 109.2 . . ?
C65A C64A H64D 109.2 . . ?
C64A C65A H65C 110.1 . . ?
C64A C65A H65D 110.1 . . ?
C64A C65A C66A 108.1(10) . . ?
H65C C65A H65D 108.4 . . ?
C66A C65A H65C 110.1 . . ?
C66A C65A H65D 110.1 . . ?
C63A C66A H66C 112.8 . . ?
C63A C66A H66D 112.8 . . ?
C65A C66A C63A 94.7(9) . . ?
C65A C66A H66C 112.8 . . ?
C65A C66A H66D 112.8 . . ?
H66C C66A H66D 110.2 . . ?
C70 O10 C67 93.8(11) . . ?
O10 C67 H67A 109.6 . . ?
O10 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 O10 110.1(10) . . ?
C68 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C67 C68 C69 112.3(9) . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C68 C69 H69A 111.0 . . ?
C68 C69 H69B 111.0 . . ?
C68 C69 C70 104.0(10) . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 H69A 111.0 . . ?
C70 C69 H69B 111.0 . . ?
O10 C70 H70A 110.1 . . ?
O10 C70 H70B 110.1 . . ?
C69 C70 O10 107.9(11) . . ?
C69 C70 H70A 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
C70A O10A C67A 111.1(14) . . ?
O10A C67A H67C 112.5 . . ?
O10A C67A H67D 112.5 . . ?
H67C C67A H67D 110.1 . . ?
C68A C67A O10A 96.0(14) . . ?
C68A C67A H67C 112.5 . . ?
C68A C67A H67D 112.5 . . ?
C67A C68A H68C 108.4 . . ?
C67A C68A H68D 108.4 . . ?
H68C C68A H68D 107.5 . . ?
C69A C68A C67A 115.5(15) . . ?
C69A C68A H68C 108.4 . . ?
C69A C68A H68D 108.4 . . ?
C68A C69A H69C 108.9 . . ?
C68A C69A H69D 108.9 . . ?
H69C C69A H69D 107.7 . . ?
C70A C69A C68A 113.3(15) . . ?
C70A C69A H69C 108.9 . . ?
C70A C69A H69D 108.9 . . ?
O10A C70A H70C 111.0 . . ?
O10A C70A H70D 111.0 . . ?
C69A C70A O10A 103.7(13) . . ?
C69A C70A H70C 111.0 . . ?
C69A C70A H70D 111.0 . . ?
H70C C70A H70D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O2 C18 C13 59.5(5) . . . . ?
Y1 O2 C18 C17 -120.7(4) . . . . ?
Y1 O3 C41 C36 -10.5(5) . . . . ?
Y1 O3 C41 C40 171.3(2) . . . . ?
Y1 O4 C33 C28 -162.5(2) . . . . ?
Y1 O4 C33 C32 18.4(4) . . . . ?
Y1 O5 C47 C48 137.8(4) . . . . ?
Y1 O5 C47 C48A -175.4(5) . . . . ?
Y1 O5 C50 C49 -150.1(5) . . . . ?
Y1 O5 C50 C49A -165.0(8) . . . . ?
Y1 O6 C51 C52 -146.6(6) . . . . ?
Y1 O6 C51A C52A -158.1(5) . . . . ?
Y1 O6 C54 C53 167.4(8) . . . . ?
Y1 O6 C54A C53A -176.1(7) . . . . ?
Y1 O7 C55 C56 -166.0(3) . . . . ?
Y1 O7 C58 C57 -170.0(2) . . . . ?
O5 C47 C48 C49 30.1(6) . . . . ?
O5 C47 C48A C49A -26.3(10) . . . . ?
O6 C51 C52 C53 -37.9(9) . . . . ?
O6 C51A C52A C53A -30.5(11) . . . . ?
O7 C55 C56 C57 -29.4(5) . . . . ?
C1 C4 C5 C6 115.1(3) . . . . ?
C1 C4 C5 C10 -64.7(3) . . . . ?
C2 C4 C5 C6 -123.1(3) . . . . ?
C2 C4 C5 C10 57.1(3) . . . . ?
C3 C4 C5 C6 -4.3(3) . . . . ?
C3 C4 C5 C10 175.9(2) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
C4 C5 C10 O1 3.2(3) . . . . ?
C4 C5 C10 C9 -177.9(2) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 C11 179.9(3) . . . . ?
C6 C5 C10 O1 -176.6(2) . . . . ?
C6 C5 C10 C9 2.3(4) . . . . ?
C6 C7 C8 C9 1.7(4) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C7 C8 C9 C12 -177.8(3) . . . . ?
C8 C9 C10 O1 178.2(2) . . . . ?
C8 C9 C10 C5 -0.7(4) . . . . ?
C8 C9 C12 C13 -62.4(4) . . . . ?
C9 C12 C13 C14 -23.2(4) . . . . ?
C9 C12 C13 C18 156.9(3) . . . . ?
C10 C5 C6 C7 -2.0(4) . . . . ?
C10 C9 C12 C13 121.4(3) . . . . ?
C11 C7 C8 C9 -178.1(3) . . . . ?
C12 C9 C10 O1 -5.5(4) . . . . ?
C12 C9 C10 C5 175.6(3) . . . . ?
C12 C13 C14 C15 -179.7(3) . . . . ?
C12 C13 C18 O2 0.6(4) . . . . ?
C12 C13 C18 C17 -179.3(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C23 -177.7(3) . . . . ?
C14 C13 C18 O2 -179.3(2) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C15 C16 C17 C19 -175.3(2) . . . . ?
C16 C17 C18 O2 178.5(2) . . . . ?
C16 C17 C18 C13 -1.7(3) . . . . ?
C16 C17 C19 C20 111.5(3) . . . . ?
C16 C17 C19 C21 -6.8(3) . . . . ?
C16 C17 C19 C22 -127.4(3) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C18 C17 C19 C20 -65.3(3) . . . . ?
C18 C17 C19 C21 176.4(2) . . . . ?
C18 C17 C19 C22 55.8(3) . . . . ?
C19 C17 C18 O2 -4.6(4) . . . . ?
C19 C17 C18 C13 175.2(2) . . . . ?
C23 C15 C16 C17 176.7(2) . . . . ?
C24 C27 C28 C29 -1.5(4) . . . . ?
C24 C27 C28 C33 -179.3(3) . . . . ?
C25 C27 C28 C29 117.7(3) . . . . ?
C25 C27 C28 C33 -60.1(3) . . . . ?
C26 C27 C28 C29 -121.0(3) . . . . ?
C26 C27 C28 C33 61.2(3) . . . . ?
C27 C28 C29 C30 -177.1(3) . . . . ?
C27 C28 C33 O4 -4.3(4) . . . . ?
C27 C28 C33 C32 174.8(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C34 -178.9(3) . . . . ?
C29 C28 C33 O4 177.8(2) . . . . ?
C29 C28 C33 C32 -3.0(4) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C30 C31 C32 C35 176.8(2) . . . . ?
C31 C32 C33 O4 -177.5(2) . . . . ?
C31 C32 C33 C28 3.3(4) . . . . ?
C31 C32 C35 C36 77.2(3) . . . . ?
C32 C35 C36 C37 -80.0(3) . . . . ?
C32 C35 C36 C41 100.2(3) . . . . ?
C33 C28 C29 C30 0.8(4) . . . . ?
C33 C32 C35 C36 -104.6(3) . . . . ?
C34 C30 C31 C32 179.2(3) . . . . ?
C35 C32 C33 O4 4.4(4) . . . . ?
C35 C32 C33 C28 -174.8(2) . . . . ?
C35 C36 C37 C38 180.0(2) . . . . ?
C35 C36 C41 O3 -2.8(3) . . . . ?
C35 C36 C41 C40 175.4(2) . . . . ?
C36 C37 C38 C39 3.1(4) . . . . ?
C36 C37 C38 C42 -178.5(3) . . . . ?
C37 C36 C41 O3 177.4(2) . . . . ?
C37 C36 C41 C40 -4.3(4) . . . . ?
C37 C38 C39 C40 -1.4(4) . . . . ?
C38 C39 C40 C41 -3.0(4) . . . . ?
C38 C39 C40 C43 174.0(3) . . . . ?
C39 C40 C41 O3 -175.9(2) . . . . ?
C39 C40 C41 C36 5.9(3) . . . . ?
C39 C40 C43 C44 0.1(3) . . . . ?
C39 C40 C43 C45 120.6(3) . . . . ?
C39 C40 C43 C46 -118.1(3) . . . . ?
C41 C36 C37 C38 -0.2(4) . . . . ?
C41 C40 C43 C44 177.0(2) . . . . ?
C41 C40 C43 C45 -62.4(3) . . . . ?
C41 C40 C43 C46 58.9(3) . . . . ?
C42 C38 C39 C40 -179.8(3) . . . . ?
C43 C40 C41 O3 7.0(4) . . . . ?
C43 C40 C41 C36 -171.2(2) . . . . ?
C47 O5 C50 C49 24.7(5) . . . . ?
C47 O5 C50 C49A 9.8(8) . . . . ?
C47 C48 C49 C50 -13.2(8) . . . . ?
C47 C48A C49A C50 30.9(11) . . . . ?
C48 C49 C50 O5 -7.2(8) . . . . ?
C48A C49A C50 O5 -23.9(10) . . . . ?
C50 O5 C47 C48 -37.2(5) . . . . ?
C50 O5 C47 C48A 9.6(5) . . . . ?
C51 O6 C54 C53 -11.5(15) . . . . ?
C51 C52 C53 C54 33.9(12) . . . . ?
C51A O6 C54A C53A 9.8(12) . . . . ?
C51A C52A C53A C54A 34.4(11) . . . . ?
C52 C53 C54 O6 -14.2(14) . . . . ?
C52A C53A C54A O6 -28.1(12) . . . . ?
C54 O6 C51 C52 32.2(12) . . . . ?
C54A O6 C51A C52A 12.8(12) . . . . ?
C55 O7 C58 C57 16.3(4) . . . . ?
C55 C56 C57 C58 38.8(4) . . . . ?
C56 C57 C58 O7 -34.3(4) . . . . ?
C58 O7 C55 C56 7.9(4) . . . . ?
O8 C59 C62 C61 -31.4(14) . . . . ?
O8 C60 C61 C62 11.9(16) . . . . ?
C59 O8 C60 C61 -31.6(14) . . . . ?
C60 O8 C59 C62 39.4(12) . . . . ?
C60 C61 C62 C59 10.5(16) . . . . ?
O8A C59A C62A C61A -9.1(15) . . . . ?
O8A C60A C61A C62A -39.5(11) . . . . ?
C59A O8A C60A C61A 33.7(11) . . . . ?
C60A O8A C59A C62A -14.2(15) . . . . ?
C60A C61A C62A C59A 29.4(13) . . . . ?
O9 C63 C66 C65 -31(2) . . . . ?
O9 C64 C65 C66 -36.2(19) . . . . ?
C63 O9 C64 C65 12.2(12) . . . . ?
C64 O9 C63 C66 13.6(18) . . . . ?
C64 C65 C66 C63 37(2) . . . . ?
O9A C63A C66A C65A -14.5(15) . . . . ?
O9A C64A C65A C66A -5.9(17) . . . . ?
C63A O9A C64A C65A -4.5(16) . . . . ?
C64A O9A C63A C66A 13.0(15) . . . . ?
C64A C65A C66A C63A 11.4(15) . . . . ?
O10 C67 C68 C69 11.6(16) . . . . ?
C67 O10 C70 C69 32.9(18) . . . . ?
C67 C68 C69 C70 10.7(18) . . . . ?
C68 C69 C70 O10 -30(2) . . . . ?
C70 O10 C67 C68 -27.4(16) . . . . ?
O10A C67A C68A C69A -3(2) . . . . ?
C67A O10A C70A C69A 4(3) . . . . ?
C67A C68A C69A C70A 6(3) . . . . ?
C68A C69A C70A O10A -6(3) . . . . ?
C70A O10A C67A C68A -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2099580'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 Dy O7, 3(C4 H8 O)'
_chemical_formula_sum            'C70 H109 Dy O10'
_chemical_formula_weight         1273.07
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.212(3)
_cell_length_b                   17.539(4)
_cell_length_c                   28.459(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.44(3)
_cell_angle_gamma                90
_cell_volume                     6583(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            113072
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.364
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15728
_reflns_number_total             18449
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.287
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00114(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         18449
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+3.1991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H69D, H70B}
2. Others
 Fixed Uiso: H1(0.075) H1A(0.088) H1B(0.088) H1C(0.088) H2A(0.081) H2B(0.081)
 H2C(0.081) H3A(0.086) H3B(0.086) H3C(0.086) H6(0.058) H8(0.067) H11A(0.099)
 H11B(0.099) H11C(0.099) H12A(0.075) H12B(0.075) H14(0.062) H16(0.064)
 H20A(0.111) H20B(0.111) H20C(0.111) H21A(0.109) H21B(0.109) H21C(0.109)
 H22A(0.087) H22B(0.087) H22C(0.087) H23A(0.1) H23B(0.1) H23C(0.1) H24A(0.094)
 H24B(0.094) H24C(0.094) H25A(0.081) H25B(0.081) H25C(0.081) H26A(0.085)
 H26B(0.085) H26C(0.085) H29(0.056) H31(0.053) H34A(0.081) H34B(0.081)
 H34C(0.081) H35A(0.049) H35B(0.049) H37(0.056) H39(0.056) H42A(0.103)
 H42B(0.103) H42C(0.103) H44A(0.078) H44B(0.078) H44C(0.078) H45A(0.076)
 H45B(0.076) H45C(0.076) H46A(0.081) H46B(0.081) H46C(0.081) H47A(0.084)
 H47B(0.084) H47C(0.084) H47D(0.084) H48A(0.083) H48B(0.083) H48C(0.082)
 H48D(0.082) H49A(0.113) H49B(0.113) H49C(0.106) H49D(0.106) H50A(0.087)
 H50B(0.087) H50C(0.087) H50D(0.087) H51A(0.065) H51B(0.065) H51C(0.074)
 H51D(0.074) H52A(0.085) H52B(0.085) H52C(0.081) H52D(0.081) H53A(0.089)
 H53B(0.089) H53C(0.079) H53D(0.079) H54A(0.073) H54B(0.073) H54C(0.074)
 H54D(0.074) H55A(0.093) H55B(0.093) H56A(0.104) H56B(0.104) H57A(0.091)
 H57B(0.091) H58A(0.072) H58B(0.072) H59A(0.077) H59B(0.077) H60A(0.101)
 H60B(0.101) H61A(0.113) H61B(0.113) H62A(0.112) H62B(0.112) H59C(0.129)
 H59D(0.129) H60C(0.101) H60D(0.101) H61C(0.119) H61D(0.119) H62C(0.209)
 H62D(0.209) H63A(0.137) H63B(0.137) H64A(0.101) H64B(0.101) H65A(0.146)
 H65B(0.146) H66A(0.186) H66B(0.186) H63C(0.129) H63D(0.129) H64C(0.108)
 H64D(0.108) H65C(0.144) H65D(0.144) H66C(0.114) H66D(0.114) H67A(0.132)
 H67B(0.132) H68A(0.102) H68B(0.102) H69A(0.126) H69B(0.126) H70A(0.221)
 H70B(0.221) H67C(0.181) H67D(0.181) H68C(0.139) H68D(0.139) H69C(0.127)
 H69D(0.127) H70C(0.141) H70D(0.141)
 Fixed X: H1(0.260784) H1A(0.282957) H1B(0.165662) H1C(0.232174) H2A(0.105403)
 H2B(0.038314) H2C(0.07977) H3A(0.145985) H3B(0.110558) H3C(0.225984)
 H6(0.313678) H8(0.488559) H11A(0.505359) H11B(0.507018) H11C(0.413101)
 H12A(0.374271) H12B(0.407427) H14(0.558488) H16(0.794394) H20A(0.774347)
 H20B(0.762923) H20C(0.664316) H21A(0.828957) H21B(0.863041) H21C(0.871438)
 H22A(0.599069) H22B(0.703661) H22C(0.652839) H23A(0.78877) H23B(0.708768)
 H23C(0.800333) H24A(0.362876) H24B(0.455653) H24C(0.4769) H25A(0.579907)
 H25B(0.559651) H25C(0.535776) H26A(0.354256) H26B(0.380471) H26C(0.287162)
 H29(0.368326) H31(0.310111) H34A(0.333631) H34B(0.33304) H34C(0.231376)
 H35A(0.385056) H35B(0.391016) H37(0.217002) H39(-0.006595) H42A(-0.022551)
 H42B(0.07636) H42C(0.003276) H44A(-0.020274) H44B(-0.044453) H44C(-0.080419)
 H45A(0.005724) H45B(0.034943) H45C(0.121204) H46A(0.217193) H46B(0.128063)
 H46C(0.162128) H47A(0.480249) H47B(0.480273) H47C(0.506438) H47D(0.436164)
 H48A(0.361115) H48B(0.415109) H48C(0.405596) H48D(0.426799) H49A(0.222177)
 H49B(0.285605) H49C(0.260882) H49D(0.241805) H50A(0.294013) H50B(0.218239)
 H50C(0.218687) H50D(0.285799) H51A(0.304289) H51B(0.189546) H51C(0.198753)
 H51D(0.283685) H52A(0.159049) H52B(0.254268) H52C(0.09759) H52D(0.171857)
 H53A(0.130158) H53B(0.059897) H53C(0.035142) H53D(0.047048) H54A(0.200144)
 H54B(0.123228) H54C(0.149374) H54D(0.205843) H55A(0.46294) H55B(0.556682)
 H56A(0.655788) H56B(0.587492) H57A(0.479039) H57B(0.586974) H58A(0.561181)
 H58B(0.446831) H59A(-0.042858) H59B(0.065004) H60A(-0.018408) H60B(0.100854)
 H61A(0.117669) H61B(-0.004181) H62A(-0.011852) H62B(0.108839) H59C(0.164885)
 H59D(0.065701) H60C(-0.087812) H60D(-0.023789) H61C(-0.029366) H61D(0.081291)
 H62C(0.111348) H62D(-0.002104) H63A(0.346617) H63B(0.284208) H64A(0.100972)
 H64B(0.17851) H65A(0.223748) H65B(0.107291) H66A(0.151269) H66B(0.243068)
 H63C(0.262536) H63D(0.209546) H64C(0.024236) H64D(0.078926) H65C(0.125434)
 H65D(0.19526) H66C(0.219808) H66D(0.305019) H67A(0.230147) H67B(0.117783)
 H68A(0.064292) H68B(0.182095) H69A(0.056064) H69B(0.172395) H70A(0.233788)
 H70B(0.123495) H67C(0.254588) H67D(0.166194) H68C(0.247042) H68D(0.173662)
 H69C(0.058673) H69D(0.12893) H70C(-0.022146) H70D(0.02541)
 Fixed Y: H1(0.423035) H1A(0.328545) H1B(0.30634) H1C(0.319888) H2A(0.415)
 H2B(0.407017) H2C(0.488855) H3A(0.496516) H3B(0.410778) H3C(0.435067)
 H6(0.525622) H8(0.592521) H11A(0.594848) H11B(0.657018) H11C(0.653415)
 H12A(0.469195) H12B(0.556538) H14(0.427955) H16(0.430549) H20A(0.61518)
 H20B(0.61991) H20C(0.623154) H21A(0.42722) H21B(0.505343) H21C(0.495834)
 H22A(0.51758) H22B(0.504837) H22C(0.435793) H23A(0.418189) H23B(0.34962)
 H23C(0.347964) H24A(0.347728) H24B(0.399143) H24C(0.322753) H25A(0.39439)
 H25B(0.470925) H25C(0.468207) H26A(0.512222) H26B(0.510692) H26C(0.461948)
 H29(0.265984) H31(0.23805) H34A(0.140182) H34B(0.124551) H34C(0.151283)
 H35A(0.333949) H35B(0.42025) H37(0.276512) H39(0.417398) H42A(0.257817)
 H42B(0.222688) H42C(0.278051) H44A(0.521826) H44B(0.606094) H44C(0.533667)
 H45A(0.577285) H45B(0.653355) H45C(0.605151) H46A(0.59884) H46B(0.645601)
 H46C(0.564535) H47A(0.668566) H47B(0.751467) H47C(0.715816) H47D(0.677168)
 H48A(0.700367) H48B(0.78244) H48C(0.79691) H48D(0.823707) H49A(0.754572)
 H49B(0.826812) H49C(0.842034) H49D(0.77176) H50A(0.77764) H50B(0.710846)
 H50C(0.708095) H50D(0.766487) H51A(0.7149) H51B(0.716313) H51C(0.707778)
 H51D(0.676257) H52A(0.711818) H52B(0.655893) H52C(0.677631) H52D(0.611215)
 H53A(0.564471) H53B(0.615477) H53C(0.601042) H53D(0.539491) H54A(0.508329)
 H54B(0.554332) H54C(0.514304) H54D(0.499134) H55A(0.765267) H55B(0.719988)
 H56A(0.73641) H56B(0.812263) H57A(0.75499) H57B(0.720645) H58A(0.608134)
 H58B(0.626568) H59A(0.418242) H59B(0.456625) H60A(0.276934) H60B(0.25876)
 H61A(0.247461) H61B(0.240204) H62A(0.35592) H62B(0.366021) H59C(0.366236)
 H59D(0.4035) H60C(0.293494) H60D(0.21778) H61C(0.316441) H61D(0.282706)
 H62C(0.415312) H62D(0.428263) H63A(0.727791) H63B(0.657053) H64A(0.785952)
 H64B(0.856967) H65A(0.831652) H65B(0.80515) H66A(0.676783) H66B(0.710048)
 H63C(0.676433) H63D(0.651011) H64C(0.767496) H64D(0.773191) H65C(0.852323)
 H65D(0.84273) H66C(0.771369) H66D(0.78534) H67A(0.159525) H67B(0.193756)
 H68A(0.09852) H68B(0.083668) H69A(-0.006871) H69B(-0.024281) H70A(0.027804)
 H70B(0.003575) H67C(0.127942) H67D(0.113772) H68C(0.011979) H68D(-0.004895)
 H69C(-0.025981) H69D(-0.001106) H70C(0.079148) H70D(0.089558)
 Fixed Z: H1(0.139905) H1A(0.00118) H1B(0.002423) H1C(0.050559) H2A(0.075116)
 H2B(0.026652) H2C(0.043593) H3A(-0.036719) H3B(-0.047737) H3C(-0.053297) H6(-
 0.020813) H8(0.092088) H11A(-0.02088) H11B(0.020319) H11C(-0.017834)
 H12A(0.173956) H12B(0.172281) H14(0.112199) H16(0.208125) H20A(0.250143)
 H20B(0.305732) H20C(0.270277) H21A(0.289987) H21B(0.315318) H21C(0.25976)
 H22A(0.319239) H22B(0.349558) H22C(0.319914) H23A(0.103293) H23B(0.099683)
 H23C(0.139116) H24A(0.483563) H24B(0.50374) H24C(0.475196) H25A(0.421776)
 H25B(0.450353) H25C(0.394581) H26A(0.409114) H26B(0.464741) H26C(0.442397)
 H29(0.425796) H31(0.286908) H34A(0.396904) H34B(0.341487) H34C(0.364565)
 H35A(0.235286) H35B(0.253019) H37(0.216128) H39(0.168043) H42A(0.193778)
 H42B(0.17219) H42C(0.140986) H44A(0.129597) H44B(0.14735) H44C(0.176215)
 H45A(0.24956) H45B(0.222427) H45C(0.250935) H46A(0.176148) H46B(0.148655)
 H46C(0.129184) H47A(0.199328) H47B(0.223126) H47C(0.222859) H47D(0.180946)
 H48A(0.14427) H48B(0.15239) H48C(0.164172) H48D(0.217492) H49A(0.172151)
 H49B(0.192184) H49C(0.211143) H49D(0.174493) H50A(0.265646) H50B(0.24656)
 H50C(0.239633) H50D(0.2714) H51A(0.356038) H51B(0.332507) H51C(0.351833)
 H51D(0.389293) H52A(0.412137) H52B(0.423733) H52C(0.408308) H52D(0.429084)
 H53A(0.416351) H53B(0.380526) H53C(0.346042) H53D(0.388349) H54A(0.356987)
 H54B(0.321255) H54C(0.315114) H54D(0.365908) H55A(0.316851) H55B(0.296387)
 H56A(0.36318) H56B(0.366357) H57A(0.415032) H57B(0.434278) H58A(0.39393)
 H58B(0.407135) H59A(0.3576) H59B(0.371937) H60A(0.312818) H60B(0.31203)
 H61A(0.390067) H61B(0.387773) H62A(0.423023) H62B(0.421386) H59C(0.385553)
 H59D(0.40579) H60C(0.358628) H60D(0.348225) H61C(0.286554) H61D(0.302025)
 H62C(0.317253) H62D(0.33436) H63A(0.523894) H63B(0.501758) H64A(0.47299)
 H64B(0.477444) H65A(0.554139) H65B(0.552395) H66A(0.548807) H66B(0.583591)
 H63C(0.511897) H63D(0.558666) H64C(0.520126) H64D(0.471507) H65C(0.545665)
 H65D(0.501638) H66C(0.589683) H66D(0.551957) H67A(0.078253) H67B(0.079728)
 H68A(0.115696) H68B(0.129647) H69A(0.074159) H69B(0.090784) H70A(0.021609)
 H70B(-0.000464) H67C(0.066177) H67D(0.102216) H68C(0.043088) H68D(0.084805)
 H69C(0.034776) H69D(-0.006389) H70C(0.031835) H70D(-0.018999)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.38543(2) 0.56379(2) 0.28731(2) 0.04234(6) Uani 1 1 d . . . . .
O1 O 0.26353(18) 0.40809(13) 0.11197(7) 0.0497(5) Uani 1 1 d . . . . .
H1 H 0.260784 0.423035 0.139905 0.075 Uiso 1 1 calc R U . . .
O2 O 0.51172(16) 0.54370(13) 0.24590(7) 0.0456(4) Uani 1 1 d . . . . .
O3 O 0.26115(14) 0.52107(11) 0.24382(7) 0.0416(4) Uani 1 1 d . . . . .
O4 O 0.39935(16) 0.46846(12) 0.33435(7) 0.0445(4) Uani 1 1 d . . . . .
O5 O 0.36748(17) 0.68371(13) 0.24292(9) 0.0537(5) Uani 1 1 d . . . . .
O6 O 0.2515(2) 0.60525(17) 0.33589(9) 0.0659(7) Uani 1 1 d . . . . .
O7 O 0.47529(18) 0.65575(12) 0.34029(8) 0.0531(5) Uani 1 1 d . . . . .
C1 C 0.2209(3) 0.3363(2) 0.01775(14) 0.0590(8) Uani 1 1 d . . . . .
H1A H 0.282957 0.328545 0.001180 0.088 Uiso 1 1 calc R U . . .
H1B H 0.165662 0.306340 0.002423 0.088 Uiso 1 1 calc R U . . .
H1C H 0.232174 0.319888 0.050559 0.088 Uiso 1 1 calc R U . . .
C2 C 0.0951(3) 0.4342(2) 0.04285(13) 0.0543(8) Uani 1 1 d . . . . .
H2A H 0.105403 0.415000 0.075116 0.081 Uiso 1 1 calc R U . . .
H2B H 0.038314 0.407017 0.026652 0.081 Uiso 1 1 calc R U . . .
H2C H 0.079770 0.488855 0.043593 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1664(3) 0.4428(2) -0.03495(12) 0.0575(8) Uani 1 1 d . . . . .
H3A H 0.145985 0.496516 -0.036719 0.086 Uiso 1 1 calc R U . . .
H3B H 0.110558 0.410778 -0.047737 0.086 Uiso 1 1 calc R U . . .
H3C H 0.225984 0.435067 -0.053297 0.086 Uiso 1 1 calc R U . . .
C4 C 0.1923(3) 0.42119(19) 0.01633(11) 0.0475(6) Uani 1 1 d . . . . .
C5 C 0.2800(2) 0.46914(17) 0.03836(10) 0.0444(6) Uani 1 1 d . . . . .
C6 C 0.3320(2) 0.52123(18) 0.01187(11) 0.0486(6) Uani 1 1 d . . . . .
H6 H 0.313678 0.525622 -0.020813 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4105(3) 0.56759(17) 0.03136(14) 0.0525(7) Uani 1 1 d . . . . .
C8 C 0.4366(3) 0.56072(19) 0.07836(14) 0.0557(8) Uani 1 1 d . . . . .
H8 H 0.488559 0.592521 0.092088 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3890(2) 0.5081(2) 0.10701(11) 0.0511(7) Uani 1 1 d . . . . .
C10 C 0.3114(2) 0.46227(18) 0.08637(10) 0.0447(6) Uani 1 1 d . . . . .
C11 C 0.4637(3) 0.6231(2) 0.00053(16) 0.0659(9) Uani 1 1 d . . . . .
H11A H 0.505359 0.594848 -0.020880 0.099 Uiso 1 1 calc R U . . .
H11B H 0.507018 0.657018 0.020319 0.099 Uiso 1 1 calc R U . . .
H11C H 0.413101 0.653415 -0.017834 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4196(2) 0.5055(3) 0.15885(12) 0.0624(9) Uani 1 1 d . . . . .
H12A H 0.374271 0.469195 0.173956 0.075 Uiso 1 1 calc R U . . .
H12B H 0.407427 0.556538 0.172281 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5291(2) 0.48285(18) 0.17241(11) 0.0479(6) Uani 1 1 d . . . . .
C14 C 0.5872(3) 0.44228(17) 0.14230(13) 0.0519(7) Uani 1 1 d . . . . .
H14 H 0.558488 0.427955 0.112199 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6866(3) 0.42200(18) 0.15499(13) 0.0528(7) Uani 1 1 d . . . . .
C16 C 0.7265(3) 0.44440(18) 0.19915(14) 0.0534(8) Uani 1 1 d . . . . .
H16 H 0.794394 0.430549 0.208125 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6725(2) 0.48596(17) 0.23097(12) 0.0470(6) Uani 1 1 d . . . . .
C18 C 0.5700(2) 0.50496(16) 0.21729(11) 0.0440(6) Uani 1 1 d . . . . .
C19 C 0.7232(2) 0.5140(2) 0.27801(12) 0.0532(7) Uani 1 1 d . . . . .
C20 C 0.7320(4) 0.6009(2) 0.27585(16) 0.0742(12) Uani 1 1 d . . . . .
H20A H 0.774347 0.615180 0.250143 0.111 Uiso 1 1 calc R U . . .
H20B H 0.762923 0.619910 0.305732 0.111 Uiso 1 1 calc R U . . .
H20C H 0.664316 0.623154 0.270277 0.111 Uiso 1 1 calc R U . . .
C21 C 0.8315(3) 0.4828(3) 0.28654(15) 0.0724(11) Uani 1 1 d . . . . .
H21A H 0.828957 0.427220 0.289987 0.109 Uiso 1 1 calc R U . . .
H21B H 0.863041 0.505343 0.315318 0.109 Uiso 1 1 calc R U . . .
H21C H 0.871438 0.495834 0.259760 0.109 Uiso 1 1 calc R U . . .
C22 C 0.6644(3) 0.4910(2) 0.32050(13) 0.0577(8) Uani 1 1 d . . . . .
H22A H 0.599069 0.517580 0.319239 0.087 Uiso 1 1 calc R U . . .
H22B H 0.703661 0.504837 0.349558 0.087 Uiso 1 1 calc R U . . .
H22C H 0.652839 0.435793 0.319914 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7518(3) 0.3808(2) 0.12131(15) 0.0668(10) Uani 1 1 d . . . . .
H23A H 0.788770 0.418189 0.103293 0.100 Uiso 1 1 calc R U . . .
H23B H 0.708768 0.349620 0.099683 0.100 Uiso 1 1 calc R U . . .
H23C H 0.800333 0.347964 0.139116 0.100 Uiso 1 1 calc R U . . .
C24 C 0.4310(3) 0.3662(2) 0.47768(11) 0.0628(9) Uani 1 1 d . . . . .
H24A H 0.362876 0.347728 0.483563 0.094 Uiso 1 1 calc R U . . .
H24B H 0.455653 0.399143 0.503740 0.094 Uiso 1 1 calc R U . . .
H24C H 0.476900 0.322753 0.475196 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5354(3) 0.43880(19) 0.42385(12) 0.0539(8) Uani 1 1 d . . . . .
H25A H 0.579907 0.394390 0.421776 0.081 Uiso 1 1 calc R U . . .
H25B H 0.559651 0.470925 0.450353 0.081 Uiso 1 1 calc R U . . .
H25C H 0.535776 0.468207 0.394581 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3557(3) 0.4804(2) 0.43747(11) 0.0569(8) Uani 1 1 d . . . . .
H26A H 0.354256 0.512222 0.409114 0.085 Uiso 1 1 calc R U . . .
H26B H 0.380471 0.510692 0.464741 0.085 Uiso 1 1 calc R U . . .
H26C H 0.287162 0.461948 0.442397 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4269(3) 0.4119(2) 0.43142(10) 0.0507(7) Uani 1 1 d . . . . .
C28 C 0.3883(2) 0.36331(18) 0.38909(10) 0.0450(6) Uani 1 1 d . . . . .
C29 C 0.3638(2) 0.28658(19) 0.39487(10) 0.0467(6) Uani 1 1 d . . . . .
H29 H 0.368326 0.265984 0.425796 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3331(2) 0.23876(18) 0.35779(10) 0.0457(6) Uani 1 1 d . . . . .
C31 C 0.3292(2) 0.26989(17) 0.31295(10) 0.0441(6) Uani 1 1 d . . . . .
H31 H 0.310111 0.238050 0.286908 0.053 Uiso 1 1 calc R U . . .
C32 C 0.3522(2) 0.34558(17) 0.30458(9) 0.0406(5) Uani 1 1 d . . . . .
C33 C 0.3807(2) 0.39467(16) 0.34255(10) 0.0414(5) Uani 1 1 d . . . . .
C34 C 0.3053(3) 0.15647(19) 0.36590(12) 0.0537(7) Uani 1 1 d . . . . .
H34A H 0.333631 0.140182 0.396904 0.081 Uiso 1 1 calc R U . . .
H34B H 0.333040 0.124551 0.341487 0.081 Uiso 1 1 calc R U . . .
H34C H 0.231376 0.151283 0.364565 0.081 Uiso 1 1 calc R U . . .
C35 C 0.3508(2) 0.37273(16) 0.25398(9) 0.0409(5) Uani 1 1 d . . . . .
H35A H 0.385056 0.333949 0.235286 0.049 Uiso 1 1 calc R U . . .
H35B H 0.391016 0.420250 0.253019 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2463(2) 0.38792(17) 0.23034(9) 0.0414(5) Uani 1 1 d . . . . .
C37 C 0.1895(2) 0.32642(17) 0.21285(10) 0.0465(6) Uani 1 1 d . . . . .
H37 H 0.217002 0.276512 0.216128 0.056 Uiso 1 1 calc R U . . .
C38 C 0.0936(3) 0.33576(19) 0.19070(11) 0.0510(7) Uani 1 1 d . . . . .
C39 C 0.0579(2) 0.41014(19) 0.18403(10) 0.0467(6) Uani 1 1 d . . . . .
H39 H -0.006595 0.417398 0.168043 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1125(2) 0.47442(17) 0.19979(10) 0.0415(5) Uani 1 1 d . . . . .
C41 C 0.2076(2) 0.46273(16) 0.22535(9) 0.0391(5) Uani 1 1 d . . . . .
C42 C 0.0323(3) 0.2676(2) 0.17283(15) 0.0684(10) Uani 1 1 d . . . . .
H42A H -0.022551 0.257817 0.193778 0.103 Uiso 1 1 calc R U . . .
H42B H 0.076360 0.222688 0.172190 0.103 Uiso 1 1 calc R U . . .
H42C H 0.003276 0.278051 0.140986 0.103 Uiso 1 1 calc R U . . .
C43 C 0.0743(2) 0.55493(17) 0.18717(11) 0.0449(6) Uani 1 1 d . . . . .
C44 C -0.0269(3) 0.5541(2) 0.15738(13) 0.0523(7) Uani 1 1 d . . . . .
H44A H -0.020274 0.521826 0.129597 0.078 Uiso 1 1 calc R U . . .
H44B H -0.044453 0.606094 0.147350 0.078 Uiso 1 1 calc R U . . .
H44C H -0.080419 0.533667 0.176215 0.078 Uiso 1 1 calc R U . . .
C45 C 0.0575(2) 0.60193(19) 0.23153(12) 0.0509(7) Uani 1 1 d . . . . .
H45A H 0.005724 0.577285 0.249560 0.076 Uiso 1 1 calc R U . . .
H45B H 0.034943 0.653355 0.222427 0.076 Uiso 1 1 calc R U . . .
H45C H 0.121204 0.605151 0.250935 0.076 Uiso 1 1 calc R U . . .
C46 C 0.1525(3) 0.5946(2) 0.15761(13) 0.0541(7) Uani 1 1 d . . . . .
H46A H 0.217193 0.598840 0.176148 0.081 Uiso 1 1 calc R U . . .
H46B H 0.128063 0.645601 0.148655 0.081 Uiso 1 1 calc R U . . .
H46C H 0.162128 0.564535 0.129184 0.081 Uiso 1 1 calc R U . . .
C47 C 0.4363(3) 0.7109(3) 0.20884(15) 0.0697(10) Uani 1 1 d D . . . .
H47A H 0.480249 0.668566 0.199328 0.084 Uiso 0.689(12) 1 calc R U P A 1
H47B H 0.480273 0.751467 0.223126 0.084 Uiso 0.689(12) 1 calc R U P A 1
H47C H 0.506438 0.715816 0.222859 0.084 Uiso 0.311(12) 1 calc R U P A 2
H47D H 0.436164 0.677168 0.180946 0.084 Uiso 0.311(12) 1 calc R U P A 2
C48 C 0.3784(4) 0.7408(4) 0.1676(3) 0.0689(19) Uani 0.689(12) 1 d . . P A 1
H48A H 0.361115 0.700367 0.144270 0.083 Uiso 0.689(12) 1 calc R U P A 1
H48B H 0.415109 0.782440 0.152390 0.083 Uiso 0.689(12) 1 calc R U P A 1
C48A C 0.3922(10) 0.7847(7) 0.1972(6) 0.068(4) Uani 0.311(12) 1 d D . P A 2
H48C H 0.405596 0.796910 0.164172 0.082 Uiso 0.311(12) 1 calc R U P A 2
H48D H 0.426799 0.823707 0.217492 0.082 Uiso 0.311(12) 1 calc R U P A 2
C49 C 0.2842(13) 0.7704(7) 0.1909(6) 0.094(4) Uani 0.689(12) 1 d . . P A 1
H49A H 0.222177 0.754572 0.172151 0.113 Uiso 0.689(12) 1 calc R U P A 1
H49B H 0.285605 0.826812 0.192184 0.113 Uiso 0.689(12) 1 calc R U P A 1
C49A C 0.283(3) 0.7901(14) 0.2026(10) 0.088(7) Uani 0.311(12) 1 d D . P A 2
H49C H 0.260882 0.842034 0.211143 0.106 Uiso 0.311(12) 1 calc R U P A 2
H49D H 0.241805 0.771760 0.174493 0.106 Uiso 0.311(12) 1 calc R U P A 2
C50 C 0.2830(3) 0.7372(2) 0.24161(19) 0.0723(11) Uani 1 1 d D . . . .
H50A H 0.294013 0.777640 0.265646 0.087 Uiso 0.689(12) 1 calc R U P A 1
H50B H 0.218239 0.710846 0.246560 0.087 Uiso 0.689(12) 1 calc R U P A 1
H50C H 0.218687 0.708095 0.239633 0.087 Uiso 0.311(12) 1 calc R U P A 2
H50D H 0.285799 0.766487 0.271400 0.087 Uiso 0.311(12) 1 calc R U P A 2
C51 C 0.2389(7) 0.6872(6) 0.3530(3) 0.0545(19) Uani 0.495(16) 1 d . . P B 1
H51A H 0.304289 0.714900 0.356038 0.065 Uiso 0.495(16) 1 calc R U P B 1
H51B H 0.189546 0.716313 0.332507 0.065 Uiso 0.495(16) 1 calc R U P B 1
C51A C 0.2231(8) 0.6617(6) 0.3692(4) 0.062(2) Uani 0.505(16) 1 d . . P B 2
H51C H 0.198753 0.707778 0.351833 0.074 Uiso 0.505(16) 1 calc R U P B 2
H51D H 0.283685 0.676257 0.389293 0.074 Uiso 0.505(16) 1 calc R U P B 2
C52 C 0.1986(10) 0.6687(6) 0.4002(3) 0.071(3) Uani 0.495(16) 1 d . . P B 1
H52A H 0.159049 0.711818 0.412137 0.085 Uiso 0.495(16) 1 calc R U P B 1
H52B H 0.254268 0.655893 0.423733 0.085 Uiso 0.495(16) 1 calc R U P B 1
C52A C 0.1420(10) 0.6349(7) 0.3999(4) 0.068(3) Uani 0.505(16) 1 d . . P B 2
H52C H 0.097590 0.677631 0.408308 0.081 Uiso 0.505(16) 1 calc R U P B 2
H52D H 0.171857 0.611215 0.429084 0.081 Uiso 0.505(16) 1 calc R U P B 2
C53 C 0.1304(11) 0.5991(8) 0.3889(5) 0.075(3) Uani 0.495(16) 1 d . . P B 1
H53A H 0.130158 0.564471 0.416351 0.089 Uiso 0.495(16) 1 calc R U P B 1
H53B H 0.059897 0.615477 0.380526 0.089 Uiso 0.495(16) 1 calc R U P B 1
C53A C 0.0836(9) 0.5764(6) 0.3692(4) 0.066(2) Uani 0.505(16) 1 d . . P B 2
H53C H 0.035142 0.601042 0.346042 0.079 Uiso 0.505(16) 1 calc R U P B 2
H53D H 0.047048 0.539491 0.388349 0.079 Uiso 0.505(16) 1 calc R U P B 2
C54 C 0.1746(15) 0.5596(10) 0.3478(8) 0.061(3) Uani 0.495(16) 1 d . . P B 1
H54A H 0.200144 0.508329 0.356987 0.073 Uiso 0.495(16) 1 calc R U P B 1
H54B H 0.123228 0.554332 0.321255 0.073 Uiso 0.495(16) 1 calc R U P B 1
C54A C 0.1734(18) 0.5386(9) 0.3452(8) 0.062(3) Uani 0.505(16) 1 d . . P B 2
H54C H 0.149374 0.514304 0.315114 0.074 Uiso 0.505(16) 1 calc R U P B 2
H54D H 0.205843 0.499134 0.365908 0.074 Uiso 0.505(16) 1 calc R U P B 2
C55 C 0.5176(4) 0.7280(2) 0.32461(16) 0.0774(13) Uani 1 1 d . . . . .
H55A H 0.462940 0.765267 0.316851 0.093 Uiso 1 1 calc R U . . .
H55B H 0.556682 0.719988 0.296387 0.093 Uiso 1 1 calc R U . . .
C56 C 0.5858(4) 0.7559(3) 0.36521(17) 0.0868(15) Uani 1 1 d . . . . .
H56A H 0.655788 0.736410 0.363180 0.104 Uiso 1 1 calc R U . . .
H56B H 0.587492 0.812263 0.366357 0.104 Uiso 1 1 calc R U . . .
C57 C 0.5379(4) 0.7239(3) 0.40668(16) 0.0762(11) Uani 1 1 d . . . . .
H57A H 0.479039 0.754990 0.415032 0.091 Uiso 1 1 calc R U . . .
H57B H 0.586974 0.720645 0.434278 0.091 Uiso 1 1 calc R U . . .
C58 C 0.5047(3) 0.6451(2) 0.38977(12) 0.0597(8) Uani 1 1 d . . . . .
H58A H 0.561181 0.608134 0.393930 0.072 Uiso 1 1 calc R U . . .
H58B H 0.446831 0.626568 0.407135 0.072 Uiso 1 1 calc R U . . .
O8 O 0.0717(5) 0.3750(4) 0.3230(2) 0.0630(19) Uani 0.436(9) 1 d D U P C 1
C59 C 0.0304(8) 0.4079(5) 0.3638(3) 0.064(2) Uani 0.436(9) 1 d D U P C 1
H59A H -0.042858 0.418242 0.357600 0.077 Uiso 0.436(9) 1 calc R U P C 1
H59B H 0.065004 0.456625 0.371937 0.077 Uiso 0.436(9) 1 calc R U P C 1
C60 C 0.0494(13) 0.2893(7) 0.3275(5) 0.085(4) Uani 0.436(9) 1 d D U P C 1
H60A H -0.018408 0.276934 0.312818 0.101 Uiso 0.436(9) 1 calc R U P C 1
H60B H 0.100854 0.258760 0.312030 0.101 Uiso 0.436(9) 1 calc R U P C 1
C61 C 0.0533(15) 0.2729(7) 0.3796(5) 0.094(4) Uani 0.436(9) 1 d D U P C 1
H61A H 0.117669 0.247461 0.390067 0.113 Uiso 0.436(9) 1 calc R U P C 1
H61B H -0.004181 0.240204 0.387773 0.113 Uiso 0.436(9) 1 calc R U P C 1
C62 C 0.0457(13) 0.3539(7) 0.4023(4) 0.094(4) Uani 0.436(9) 1 d D U P C 1
H62A H -0.011852 0.355920 0.423023 0.112 Uiso 0.436(9) 1 calc R U P C 1
H62B H 0.108839 0.366021 0.421386 0.112 Uiso 0.436(9) 1 calc R U P C 1
O8A O 0.0517(12) 0.2919(7) 0.3923(4) 0.151(5) Uani 0.564(9) 1 d D U P C 2
C59A C 0.0899(10) 0.3669(7) 0.3825(5) 0.108(4) Uani 0.564(9) 1 d D U P C 2
H59C H 0.164885 0.366236 0.385553 0.129 Uiso 0.564(9) 1 calc R U P C 2
H59D H 0.065701 0.403500 0.405790 0.129 Uiso 0.564(9) 1 calc R U P C 2
C60A C -0.0194(7) 0.2736(5) 0.3531(3) 0.084(3) Uani 0.564(9) 1 d D U P C 2
H60C H -0.087812 0.293494 0.358628 0.101 Uiso 0.564(9) 1 calc R U P C 2
H60D H -0.023789 0.217780 0.348225 0.101 Uiso 0.564(9) 1 calc R U P C 2
C61A C 0.0224(10) 0.3111(8) 0.3130(4) 0.099(4) Uani 0.564(9) 1 d D U P C 2
H61C H -0.029366 0.316441 0.286554 0.119 Uiso 0.564(9) 1 calc R U P C 2
H61D H 0.081291 0.282706 0.302025 0.119 Uiso 0.564(9) 1 calc R U P C 2
C62A C 0.0556(19) 0.3923(9) 0.3342(6) 0.174(7) Uani 0.564(9) 1 d D U P C 2
H62C H 0.111348 0.415312 0.317253 0.209 Uiso 0.564(9) 1 calc R U P C 2
H62D H -0.002104 0.428263 0.334360 0.209 Uiso 0.564(9) 1 calc R U P C 2
O9 O 0.2471(5) 0.7557(4) 0.4725(2) 0.0762(17) Uani 0.506(6) 1 d . U P D 1
C63 C 0.2784(11) 0.7107(9) 0.5120(5) 0.114(4) Uani 0.506(6) 1 d D U P D 1
H63A H 0.346617 0.727791 0.523894 0.137 Uiso 0.506(6) 1 calc R U P D 1
H63B H 0.284208 0.657053 0.501758 0.137 Uiso 0.506(6) 1 calc R U P D 1
C64 C 0.1676(8) 0.8033(6) 0.4868(4) 0.084(3) Uani 0.506(6) 1 d D U P D 1
H64A H 0.100972 0.785952 0.472990 0.101 Uiso 0.506(6) 1 calc R U P D 1
H64B H 0.178510 0.856967 0.477444 0.101 Uiso 0.506(6) 1 calc R U P D 1
C65 C 0.1742(19) 0.7947(10) 0.5399(5) 0.122(5) Uani 0.506(6) 1 d D U P D 1
H65A H 0.223748 0.831652 0.554139 0.146 Uiso 0.506(6) 1 calc R U P D 1
H65B H 0.107291 0.805150 0.552395 0.146 Uiso 0.506(6) 1 calc R U P D 1
C66 C 0.2073(19) 0.7142(13) 0.5521(8) 0.155(6) Uani 0.506(6) 1 d D U P D 1
H66A H 0.151269 0.676783 0.548807 0.186 Uiso 0.506(6) 1 calc R U P D 1
H66B H 0.243068 0.710048 0.583591 0.186 Uiso 0.506(6) 1 calc R U P D 1
O9A O 0.1226(6) 0.6921(5) 0.5111(3) 0.100(2) Uani 0.494(6) 1 d . U P D 2
C63A C 0.2097(13) 0.6902(8) 0.5336(6) 0.107(4) Uani 0.494(6) 1 d D U P D 2
H63C H 0.262536 0.676433 0.511897 0.129 Uiso 0.494(6) 1 calc R U P D 2
H63D H 0.209546 0.651011 0.558666 0.129 Uiso 0.494(6) 1 calc R U P D 2
C64A C 0.0900(9) 0.7620(7) 0.5055(4) 0.090(3) Uani 0.494(6) 1 d D U P D 2
H64C H 0.024236 0.767496 0.520126 0.108 Uiso 0.494(6) 1 calc R U P D 2
H64D H 0.078926 0.773191 0.471507 0.108 Uiso 0.494(6) 1 calc R U P D 2
C65A C 0.1604(15) 0.8149(9) 0.5262(7) 0.120(5) Uani 0.494(6) 1 d D U P D 2
H65C H 0.125434 0.852323 0.545665 0.144 Uiso 0.494(6) 1 calc R U P D 2
H65D H 0.195260 0.842730 0.501638 0.144 Uiso 0.494(6) 1 calc R U P D 2
C66A C 0.2341(10) 0.7695(7) 0.5560(4) 0.095(3) Uani 0.494(6) 1 d D U P D 2
H66C H 0.219808 0.771369 0.589683 0.114 Uiso 0.494(6) 1 calc R U P D 2
H66D H 0.305019 0.785340 0.551957 0.114 Uiso 0.494(6) 1 calc R U P D 2
O10 O 0.1322(16) 0.1209(13) 0.0162(6) 0.169(6) Uani 0.493(11) 1 d . U P E 1
C67 C 0.1572(14) 0.1475(7) 0.0729(6) 0.110(5) Uani 0.493(11) 1 d D . P E 1
H67A H 0.230147 0.159525 0.078253 0.132 Uiso 0.493(11) 1 calc R U P E 1
H67B H 0.117783 0.193756 0.079728 0.132 Uiso 0.493(11) 1 calc R U P E 1
C68 C 0.1309(9) 0.0878(7) 0.1029(3) 0.085(3) Uani 0.493(11) 1 d D . P E 1
H68A H 0.064292 0.098520 0.115696 0.102 Uiso 0.493(11) 1 calc R U P E 1
H68B H 0.182095 0.083668 0.129647 0.102 Uiso 0.493(11) 1 calc R U P E 1
C69 C 0.1258(12) 0.0140(7) 0.0758(5) 0.105(4) Uani 0.493(11) 1 d D . P E 1
H69A H 0.056064 -0.006871 0.074159 0.126 Uiso 0.493(11) 1 calc R U P E 1
H69B H 0.172395 -0.024281 0.090784 0.126 Uiso 0.493(11) 1 calc R U P E 1
C70 C 0.160(2) 0.0356(13) 0.0237(8) 0.184(12) Uani 0.493(11) 1 d D . P E 1
H70A H 0.233788 0.027804 0.021609 0.221 Uiso 0.493(11) 1 calc R U P E 1
H70B H 0.123495 0.003575 -0.000464 0.221 Uiso 0.493(11) 1 calc R U P E 1
O10A O 0.1121(14) 0.1346(10) 0.0349(7) 0.169(6) Uani 0.507(11) 1 d D U P E 2
C67A C 0.1867(19) 0.1056(12) 0.0697(6) 0.151(7) Uani 0.507(11) 1 d D . P E 2
H67C H 0.254588 0.127942 0.066177 0.181 Uiso 0.507(11) 1 calc R U P E 2
H67D H 0.166194 0.113772 0.102216 0.181 Uiso 0.507(11) 1 calc R U P E 2
C68A C 0.1827(13) 0.0270(11) 0.0567(6) 0.116(4) Uani 0.507(11) 1 d . . P E 2
H68C H 0.247042 0.011979 0.043088 0.139 Uiso 0.507(11) 1 calc R U P E 2
H68D H 0.173662 -0.004895 0.084805 0.139 Uiso 0.507(11) 1 calc R U P E 2
C69A C 0.1018(12) 0.0156(9) 0.0236(4) 0.106(4) Uani 0.507(11) 1 d . . P E 2
H69C H 0.058673 -0.025981 0.034776 0.127 Uiso 0.507(11) 1 calc R U P E 2
H69D H 0.128930 -0.001106 -0.006389 0.127 Uiso 0.507(11) 1 calc R U P E 2
C70A C 0.0413(11) 0.0807(8) 0.0150(6) 0.118(5) Uani 0.507(11) 1 d D . P E 2
H70C H -0.022146 0.079148 0.031835 0.141 Uiso 0.507(11) 1 calc R U P E 2
H70D H 0.025410 0.089558 -0.018999 0.141 Uiso 0.507(11) 1 calc R U P E 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
Dy1 O2 2.129(2) . ?
Dy1 O3 2.1321(19) . ?
Dy1 O4 2.143(2) . ?
Dy1 O5 2.458(2) . ?
Dy1 O6 2.421(3) . ?
Dy1 O7 2.464(2) . ?
O1 H1 0.8400 . ?
O1 C10 1.375(4) . ?
O2 C18 1.339(4) . ?
O3 C41 1.334(3) . ?
O4 C33 1.341(4) . ?
O5 C47 1.450(5) . ?
O5 C50 1.457(4) . ?
O6 C51 1.529(10) . ?
O6 C51A 1.436(8) . ?
O6 C54 1.353(19) . ?
O6 C54A 1.593(18) . ?
O7 C55 1.465(4) . ?
O7 C58 1.450(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.536(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.546(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.527(5) . ?
C4 C5 1.534(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.409(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(5) . ?
C7 C8 1.366(6) . ?
C7 C11 1.512(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(5) . ?
C9 C10 1.404(4) . ?
C9 C12 1.507(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(4) . ?
C13 C14 1.382(4) . ?
C13 C18 1.411(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 C16 1.390(6) . ?
C15 C23 1.511(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 C18 1.426(4) . ?
C17 C19 1.541(5) . ?
C19 C20 1.529(5) . ?
C19 C21 1.537(5) . ?
C19 C22 1.530(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.540(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.536(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.542(5) . ?
C27 C28 1.538(4) . ?
C28 C29 1.396(4) . ?
C28 C33 1.432(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 C31 1.386(4) . ?
C30 C34 1.510(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 C33 1.415(4) . ?
C32 C35 1.516(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(4) . ?
C36 C37 1.389(4) . ?
C36 C41 1.413(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(4) . ?
C38 C39 1.396(5) . ?
C38 C42 1.516(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(4) . ?
C40 C41 1.428(4) . ?
C40 C43 1.535(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.539(5) . ?
C43 C45 1.535(4) . ?
C43 C46 1.538(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.459(7) . ?
C47 C48A 1.449(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.535(14) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.47(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.558(14) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.448(19) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.511(12) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.498(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.541(17) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.526(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.51(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.55(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.504(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.483(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.519(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.433(10) . ?
O8 C60 1.538(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.454(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.507(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.567(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.442(12) . ?
O8A C60A 1.449(12) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.490(15) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.455(11) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.598(15) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.413(13) . ?
O9 C64 1.421(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.523(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.516(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.513(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.285(17) . ?
O9A C64A 1.305(14) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.555(14) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.417(15) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.483(15) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.69(2) . ?
O10 C70 1.55(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.408(19) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.507(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.62(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.446(17) . ?
O10A C70A 1.424(16) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.43(3) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.40(2) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.41(2) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O3 102.85(8) . . ?
O2 Dy1 O4 100.13(8) . . ?
O2 Dy1 O5 84.94(8) . . ?
O2 Dy1 O6 171.65(9) . . ?
O2 Dy1 O7 94.72(8) . . ?
O3 Dy1 O4 97.04(8) . . ?
O3 Dy1 O5 87.43(8) . . ?
O3 Dy1 O6 82.73(8) . . ?
O3 Dy1 O7 155.71(8) . . ?
O4 Dy1 O5 172.26(8) . . ?
O4 Dy1 O6 85.18(9) . . ?
O4 Dy1 O7 96.22(8) . . ?
O5 Dy1 O7 77.44(8) . . ?
O6 Dy1 O5 89.15(9) . . ?
O6 Dy1 O7 78.21(9) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Dy1 156.77(19) . . ?
C41 O3 Dy1 150.50(18) . . ?
C33 O4 Dy1 148.45(16) . . ?
C47 O5 Dy1 125.5(2) . . ?
C47 O5 C50 106.4(3) . . ?
C50 O5 Dy1 127.9(2) . . ?
C51 O6 Dy1 124.1(4) . . ?
C51A O6 Dy1 144.4(5) . . ?
C51A O6 C54A 101.5(8) . . ?
C54 O6 Dy1 123.4(7) . . ?
C54 O6 C51 112.3(8) . . ?
C54A O6 Dy1 112.1(6) . . ?
C55 O7 Dy1 123.9(2) . . ?
C58 O7 Dy1 126.95(19) . . ?
C58 O7 C55 108.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 109.9(3) . . ?
C3 C4 C1 107.9(3) . . ?
C3 C4 C2 106.5(3) . . ?
C3 C4 C5 112.0(3) . . ?
C5 C4 C1 110.0(3) . . ?
C5 C4 C2 110.4(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 C10 117.1(3) . . ?
C10 C5 C4 121.4(3) . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.8(3) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C11 120.1(4) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C11 121.7(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C12 119.0(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 C12 122.6(3) . . ?
O1 C10 C5 117.0(3) . . ?
O1 C10 C9 121.5(3) . . ?
C9 C10 C5 121.5(3) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.1 . . ?
C9 C12 H12B 108.1 . . ?
C9 C12 C13 116.7(3) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C14 C13 C12 122.1(3) . . ?
C14 C13 C18 120.4(3) . . ?
C18 C13 C12 117.6(3) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 C23 121.6(4) . . ?
C16 C15 C23 120.6(3) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(3) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 C19 121.3(3) . . ?
C18 C17 C19 121.3(3) . . ?
O2 C18 C13 119.1(3) . . ?
O2 C18 C17 121.6(3) . . ?
C13 C18 C17 119.3(3) . . ?
C20 C19 C17 108.2(3) . . ?
C20 C19 C21 106.8(3) . . ?
C20 C19 C22 109.8(3) . . ?
C21 C19 C17 112.0(3) . . ?
C22 C19 C17 112.8(3) . . ?
C22 C19 C21 107.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C26 107.5(3) . . ?
C25 C27 C24 107.1(3) . . ?
C25 C27 C26 110.9(3) . . ?
C25 C27 C28 109.2(3) . . ?
C28 C27 C24 112.0(3) . . ?
C28 C27 C26 110.1(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 C33 118.4(3) . . ?
C33 C28 C27 120.9(3) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.5(3) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C34 121.6(3) . . ?
C31 C30 C29 117.0(3) . . ?
C31 C30 C34 121.4(3) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.6(3) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 C35 118.3(2) . . ?
C33 C32 C35 121.5(3) . . ?
O4 C33 C28 121.9(2) . . ?
O4 C33 C32 119.9(2) . . ?
C32 C33 C28 118.3(3) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.3 . . ?
C32 C35 H35B 108.3 . . ?
C32 C35 C36 115.8(2) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C37 C36 C35 118.6(3) . . ?
C37 C36 C41 120.0(3) . . ?
C41 C36 C35 121.4(2) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 121.9(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 C42 120.9(3) . . ?
C39 C38 C42 121.5(3) . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.1(3) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C41 118.0(3) . . ?
C39 C40 C43 120.7(3) . . ?
C41 C40 C43 121.2(3) . . ?
O3 C41 C36 119.5(2) . . ?
O3 C41 C40 121.4(3) . . ?
C36 C41 C40 119.2(3) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.5(3) . . ?
C40 C43 C46 108.7(2) . . ?
C45 C43 C40 111.3(3) . . ?
C45 C43 C44 107.2(3) . . ?
C45 C43 C46 110.0(3) . . ?
C46 C43 C44 107.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.7 . . ?
O5 C47 H47B 109.7 . . ?
O5 C47 H47C 111.6 . . ?
O5 C47 H47D 111.6 . . ?
O5 C47 C48 109.7(4) . . ?
H47A C47 H47B 108.2 . . ?
H47C C47 H47D 109.4 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
C48A C47 O5 100.8(6) . . ?
C48A C47 H47C 111.6 . . ?
C48A C47 H47D 111.6 . . ?
C47 C48 H48A 111.8 . . ?
C47 C48 H48B 111.8 . . ?
C47 C48 C49 100.1(7) . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48A 111.8 . . ?
C49 C48 H48B 111.8 . . ?
C47 C48A H48C 108.6 . . ?
C47 C48A H48D 108.6 . . ?
C47 C48A C49A 114.8(11) . . ?
H48C C48A H48D 107.5 . . ?
C49A C48A H48C 108.6 . . ?
C49A C48A H48D 108.6 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
C48 C49 C50 109.1(8) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C48A C49A H49C 112.8 . . ?
C48A C49A H49D 112.8 . . ?
H49C C49A H49D 110.3 . . ?
C50 C49A C48A 94.6(18) . . ?
C50 C49A H49C 112.8 . . ?
C50 C49A H49D 112.8 . . ?
O5 C50 C49 102.4(6) . . ?
O5 C50 H50A 111.3 . . ?
O5 C50 H50B 111.3 . . ?
O5 C50 H50C 108.9 . . ?
O5 C50 H50D 108.9 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C49A C50 O5 113.6(13) . . ?
C49A C50 H50C 108.9 . . ?
C49A C50 H50D 108.9 . . ?
H50A C50 H50B 109.2 . . ?
H50C C50 H50D 107.7 . . ?
O6 C51 H51A 112.2 . . ?
O6 C51 H51B 112.2 . . ?
H51A C51 H51B 109.8 . . ?
C52 C51 O6 97.6(7) . . ?
C52 C51 H51A 112.2 . . ?
C52 C51 H51B 112.2 . . ?
O6 C51A H51C 108.9 . . ?
O6 C51A H51D 108.9 . . ?
O6 C51A C52A 113.2(8) . . ?
H51C C51A H51D 107.8 . . ?
C52A C51A H51C 108.9 . . ?
C52A C51A H51D 108.9 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102.5(8) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51A C52A H52C 111.1 . . ?
C51A C52A H52D 111.1 . . ?
C51A C52A C53A 103.4(8) . . ?
H52C C52A H52D 109.0 . . ?
C53A C52A H52C 111.1 . . ?
C53A C52A H52D 111.1 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 C52 106.1(10) . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52A C53A H53C 111.9 . . ?
C52A C53A H53D 111.9 . . ?
C52A C53A C54A 99.5(11) . . ?
H53C C53A H53D 109.6 . . ?
C54A C53A H53C 111.9 . . ?
C54A C53A H53D 111.9 . . ?
O6 C54 C53 104.8(11) . . ?
O6 C54 H54A 110.8 . . ?
O6 C54 H54B 110.8 . . ?
C53 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O6 C54A H54C 110.5 . . ?
O6 C54A H54D 110.5 . . ?
C53A C54A O6 106.2(9) . . ?
C53A C54A H54C 110.5 . . ?
C53A C54A H54D 110.5 . . ?
H54C C54A H54D 108.7 . . ?
O7 C55 H55A 110.6 . . ?
O7 C55 H55B 110.6 . . ?
O7 C55 C56 105.6(3) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 C55 102.9(4) . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C56 C57 C58 102.7(3) . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O7 C58 C57 104.2(3) . . ?
O7 C58 H58A 110.9 . . ?
O7 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C59 O8 C60 104.0(7) . . ?
O8 C59 H59A 110.1 . . ?
O8 C59 H59B 110.1 . . ?
O8 C59 C62 107.8(8) . . ?
H59A C59 H59B 108.5 . . ?
C62 C59 H59A 110.1 . . ?
C62 C59 H59B 110.1 . . ?
O8 C60 H60A 110.6 . . ?
O8 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
C61 C60 O8 105.9(9) . . ?
C61 C60 H60A 110.6 . . ?
C61 C60 H60B 110.6 . . ?
C60 C61 H61A 111.1 . . ?
C60 C61 H61B 111.1 . . ?
C60 C61 C62 103.5(9) . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 H61A 111.1 . . ?
C62 C61 H61B 111.1 . . ?
C59 C62 C61 106.8(9) . . ?
C59 C62 H62A 110.4 . . ?
C59 C62 H62B 110.4 . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C59A O8A C60A 105.7(8) . . ?
O8A C59A H59C 109.4 . . ?
O8A C59A H59D 109.4 . . ?
O8A C59A C62A 111.1(9) . . ?
H59C C59A H59D 108.0 . . ?
C62A C59A H59C 109.4 . . ?
C62A C59A H59D 109.4 . . ?
O8A C60A H60C 110.9 . . ?
O8A C60A H60D 110.9 . . ?
O8A C60A C61A 104.2(8) . . ?
H60C C60A H60D 108.9 . . ?
C61A C60A H60C 110.9 . . ?
C61A C60A H60D 110.9 . . ?
C60A C61A H61C 111.3 . . ?
C60A C61A H61D 111.3 . . ?
C60A C61A C62A 102.4(9) . . ?
H61C C61A H61D 109.2 . . ?
C62A C61A H61C 111.3 . . ?
C62A C61A H61D 111.3 . . ?
C59A C62A C61A 98.2(9) . . ?
C59A C62A H62C 112.1 . . ?
C59A C62A H62D 112.1 . . ?
C61A C62A H62C 112.1 . . ?
C61A C62A H62D 112.1 . . ?
H62C C62A H62D 109.8 . . ?
C63 O9 C64 106.7(9) . . ?
O9 C63 H63A 108.7 . . ?
O9 C63 H63B 108.7 . . ?
O9 C63 C66 114.2(13) . . ?
H63A C63 H63B 107.6 . . ?
C66 C63 H63A 108.7 . . ?
C66 C63 H63B 108.7 . . ?
O9 C64 H64A 111.1 . . ?
O9 C64 H64B 111.1 . . ?
O9 C64 C65 103.1(11) . . ?
H64A C64 H64B 109.1 . . ?
C65 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C64 C65 H65A 109.9 . . ?
C64 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 C64 108.7(14) . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
C63 C66 H66A 113.2 . . ?
C63 C66 H66B 113.2 . . ?
C65 C66 C63 92.7(14) . . ?
C65 C66 H66A 113.2 . . ?
C65 C66 H66B 113.2 . . ?
H66A C66 H66B 110.5 . . ?
C63A O9A C64A 111.3(10) . . ?
O9A C63A H63C 109.7 . . ?
O9A C63A H63D 109.7 . . ?
O9A C63A C66A 109.8(12) . . ?
H63C C63A H63D 108.2 . . ?
C66A C63A H63C 109.7 . . ?
C66A C63A H63D 109.7 . . ?
O9A C64A H64C 109.4 . . ?
O9A C64A H64D 109.4 . . ?
O9A C64A C65A 111.2(11) . . ?
H64C C64A H64D 108.0 . . ?
C65A C64A H64C 109.4 . . ?
C65A C64A H64D 109.4 . . ?
C64A C65A H65C 110.5 . . ?
C64A C65A H65D 110.5 . . ?
C64A C65A C66A 106.2(12) . . ?
H65C C65A H65D 108.7 . . ?
C66A C65A H65C 110.5 . . ?
C66A C65A H65D 110.5 . . ?
C63A C66A H66C 112.2 . . ?
C63A C66A H66D 112.2 . . ?
C65A C66A C63A 97.7(11) . . ?
C65A C66A H66C 112.2 . . ?
C65A C66A H66D 112.2 . . ?
H66C C66A H66D 109.8 . . ?
C70 O10 C67 95.9(14) . . ?
O10 C67 H67A 109.8 . . ?
O10 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 O10 109.5(11) . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
C67 C68 C69 109.4(10) . . ?
H68A C68 H68B 108.2 . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
C68 C69 H69A 110.7 . . ?
C68 C69 H69B 110.7 . . ?
C68 C69 C70 105.2(11) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.7 . . ?
C70 C69 H69B 110.7 . . ?
O10 C70 C69 105.9(12) . . ?
O10 C70 H70A 110.5 . . ?
O10 C70 H70B 110.5 . . ?
C69 C70 H70A 110.5 . . ?
C69 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
C70A O10A C67A 116.3(16) . . ?
O10A C67A H67C 112.1 . . ?
O10A C67A H67D 112.1 . . ?
H67C C67A H67D 109.7 . . ?
C68A C67A O10A 98.6(16) . . ?
C68A C67A H67C 112.1 . . ?
C68A C67A H67D 112.1 . . ?
C67A C68A H68C 109.9 . . ?
C67A C68A H68D 109.9 . . ?
H68C C68A H68D 108.3 . . ?
C69A C68A C67A 109.1(16) . . ?
C69A C68A H68C 109.9 . . ?
C69A C68A H68D 109.9 . . ?
C68A C69A H69C 108.8 . . ?
C68A C69A H69D 108.8 . . ?
C68A C69A C70A 113.9(15) . . ?
H69C C69A H69D 107.7 . . ?
C70A C69A H69C 108.8 . . ?
C70A C69A H69D 108.8 . . ?
O10A C70A H70C 112.4 . . ?
O10A C70A H70D 112.4 . . ?
C69A C70A O10A 96.6(14) . . ?
C69A C70A H70C 112.4 . . ?
C69A C70A H70D 112.4 . . ?
H70C C70A H70D 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C18 C13 60.1(6) . . . . ?
Dy1 O2 C18 C17 -120.2(4) . . . . ?
Dy1 O3 C41 C36 -10.1(5) . . . . ?
Dy1 O3 C41 C40 171.2(2) . . . . ?
Dy1 O4 C33 C28 -163.5(3) . . . . ?
Dy1 O4 C33 C32 16.3(5) . . . . ?
Dy1 O5 C47 C48 136.4(4) . . . . ?
Dy1 O5 C47 C48A -176.2(7) . . . . ?
Dy1 O5 C50 C49 -148.7(7) . . . . ?
Dy1 O5 C50 C49A -163.5(17) . . . . ?
Dy1 O6 C51 C52 -145.7(5) . . . . ?
Dy1 O6 C51A C52A -156.7(6) . . . . ?
Dy1 O6 C54 C53 162.9(8) . . . . ?
Dy1 O6 C54A C53A -170.8(10) . . . . ?
Dy1 O7 C55 C56 -166.7(3) . . . . ?
Dy1 O7 C58 C57 -169.2(3) . . . . ?
O5 C47 C48 C49 31.1(8) . . . . ?
O5 C47 C48A C49A -27.8(18) . . . . ?
O6 C51 C52 C53 -37.6(8) . . . . ?
O6 C51A C52A C53A -28.2(11) . . . . ?
O7 C55 C56 C57 -29.3(6) . . . . ?
C1 C4 C5 C6 115.4(3) . . . . ?
C1 C4 C5 C10 -64.6(4) . . . . ?
C2 C4 C5 C6 -123.2(3) . . . . ?
C2 C4 C5 C10 56.9(4) . . . . ?
C3 C4 C5 C6 -4.6(4) . . . . ?
C3 C4 C5 C10 175.5(3) . . . . ?
C4 C5 C6 C7 178.0(3) . . . . ?
C4 C5 C10 O1 3.1(4) . . . . ?
C4 C5 C10 C9 -177.6(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C11 -179.9(3) . . . . ?
C6 C5 C10 O1 -176.8(3) . . . . ?
C6 C5 C10 C9 2.5(4) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C12 -178.1(3) . . . . ?
C8 C9 C10 O1 178.2(3) . . . . ?
C8 C9 C10 C5 -1.1(5) . . . . ?
C8 C9 C12 C13 -63.4(5) . . . . ?
C9 C12 C13 C14 -21.6(5) . . . . ?
C9 C12 C13 C18 158.3(3) . . . . ?
C10 C5 C6 C7 -2.1(4) . . . . ?
C10 C9 C12 C13 119.6(4) . . . . ?
C11 C7 C8 C9 -178.6(3) . . . . ?
C12 C9 C10 O1 -4.8(5) . . . . ?
C12 C9 C10 C5 176.0(3) . . . . ?
C12 C13 C14 C15 180.0(3) . . . . ?
C12 C13 C18 O2 0.6(4) . . . . ?
C12 C13 C18 C17 -179.0(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 C23 -177.1(3) . . . . ?
C14 C13 C18 O2 -179.5(3) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C15 C16 C17 C19 -175.6(3) . . . . ?
C16 C17 C18 O2 178.9(3) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C16 C17 C19 C20 110.9(4) . . . . ?
C16 C17 C19 C21 -6.6(4) . . . . ?
C16 C17 C19 C22 -127.4(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C18 C17 C19 C20 -65.8(4) . . . . ?
C18 C17 C19 C21 176.7(3) . . . . ?
C18 C17 C19 C22 55.9(4) . . . . ?
C19 C17 C18 O2 -4.3(4) . . . . ?
C19 C17 C18 C13 175.3(3) . . . . ?
C23 C15 C16 C17 176.5(3) . . . . ?
C24 C27 C28 C29 -1.4(4) . . . . ?
C24 C27 C28 C33 -178.8(3) . . . . ?
C25 C27 C28 C29 117.1(3) . . . . ?
C25 C27 C28 C33 -60.3(4) . . . . ?
C26 C27 C28 C29 -120.9(3) . . . . ?
C26 C27 C28 C33 61.7(4) . . . . ?
C27 C28 C29 C30 -176.9(3) . . . . ?
C27 C28 C33 O4 -5.0(4) . . . . ?
C27 C28 C33 C32 175.2(3) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
C28 C29 C30 C34 -178.8(3) . . . . ?
C29 C28 C33 O4 177.5(3) . . . . ?
C29 C28 C33 C32 -2.3(4) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C30 C31 C32 C35 176.9(3) . . . . ?
C31 C32 C33 O4 -177.7(3) . . . . ?
C31 C32 C33 C28 2.1(4) . . . . ?
C31 C32 C35 C36 78.1(3) . . . . ?
C32 C35 C36 C37 -80.1(3) . . . . ?
C32 C35 C36 C41 100.8(3) . . . . ?
C33 C28 C29 C30 0.5(5) . . . . ?
C33 C32 C35 C36 -104.8(3) . . . . ?
C34 C30 C31 C32 178.6(3) . . . . ?
C35 C32 C33 O4 5.3(4) . . . . ?
C35 C32 C33 C28 -174.9(2) . . . . ?
C35 C36 C37 C38 -179.8(3) . . . . ?
C35 C36 C41 O3 -3.4(4) . . . . ?
C35 C36 C41 C40 175.3(2) . . . . ?
C36 C37 C38 C39 3.6(5) . . . . ?
C36 C37 C38 C42 -178.7(3) . . . . ?
C37 C36 C41 O3 177.5(3) . . . . ?
C37 C36 C41 C40 -3.7(4) . . . . ?
C37 C38 C39 C40 -2.0(5) . . . . ?
C38 C39 C40 C41 -2.4(5) . . . . ?
C38 C39 C40 C43 173.9(3) . . . . ?
C39 C40 C41 O3 -176.1(2) . . . . ?
C39 C40 C41 C36 5.2(4) . . . . ?
C39 C40 C43 C44 0.9(4) . . . . ?
C39 C40 C43 C45 121.1(3) . . . . ?
C39 C40 C43 C46 -117.5(3) . . . . ?
C41 C36 C37 C38 -0.8(5) . . . . ?
C41 C40 C43 C44 177.0(3) . . . . ?
C41 C40 C43 C45 -62.8(3) . . . . ?
C41 C40 C43 C46 58.6(4) . . . . ?
C42 C38 C39 C40 -179.7(3) . . . . ?
C43 C40 C41 O3 7.7(4) . . . . ?
C43 C40 C41 C36 -171.0(3) . . . . ?
C47 O5 C50 C49 25.6(8) . . . . ?
C47 O5 C50 C49A 10.9(17) . . . . ?
C47 C48 C49 C50 -14.0(11) . . . . ?
C47 C48A C49A C50 32(2) . . . . ?
C48 C49 C50 O5 -6.8(11) . . . . ?
C48A C49A C50 O5 -25(2) . . . . ?
C50 O5 C47 C48 -38.1(5) . . . . ?
C50 O5 C47 C48A 9.2(8) . . . . ?
C51 O6 C54 C53 -22.0(17) . . . . ?
C51 C52 C53 C54 28.3(13) . . . . ?
C51A O6 C54A C53A 21.1(17) . . . . ?
C51A C52A C53A C54A 38.3(12) . . . . ?
C52 C53 C54 O6 -4.4(17) . . . . ?
C52A C53A C54A O6 -37.0(16) . . . . ?
C54 O6 C51 C52 39.2(13) . . . . ?
C54A O6 C51A C52A 4.2(14) . . . . ?
C55 O7 C58 C57 17.1(4) . . . . ?
C55 C56 C57 C58 39.2(5) . . . . ?
C56 C57 C58 O7 -35.1(5) . . . . ?
C58 O7 C55 C56 7.3(5) . . . . ?
O8 C59 C62 C61 -25.2(16) . . . . ?
O8 C60 C61 C62 16.3(16) . . . . ?
C59 O8 C60 C61 -31.8(13) . . . . ?
C60 O8 C59 C62 35.2(13) . . . . ?
C60 C61 C62 C59 4.4(18) . . . . ?
O8A C59A C62A C61A -17(2) . . . . ?
O8A C60A C61A C62A -43.2(14) . . . . ?
C59A O8A C60A C61A 32.9(16) . . . . ?
C60A O8A C59A C62A -8(2) . . . . ?
C60A C61A C62A C59A 36.0(17) . . . . ?
O9 C63 C66 C65 -30(2) . . . . ?
O9 C64 C65 C66 -34(2) . . . . ?
C63 O9 C64 C65 12.9(13) . . . . ?
C64 O9 C63 C66 11.8(19) . . . . ?
C64 C65 C66 C63 37(2) . . . . ?
O9A C63A C66A C65A -18.7(17) . . . . ?
O9A C64A C65A C66A -13(2) . . . . ?
C63A O9A C64A C65A -0.2(19) . . . . ?
C64A O9A C63A C66A 12.6(17) . . . . ?
C64A C65A C66A C63A 17.4(18) . . . . ?
O10 C67 C68 C69 20.0(18) . . . . ?
C67 O10 C70 C69 35(2) . . . . ?
C67 C68 C69 C70 3.3(19) . . . . ?
C68 C69 C70 O10 -27(2) . . . . ?
C70 O10 C67 C68 -34.9(18) . . . . ?
O10A C67A C68A C69A -9(2) . . . . ?
C67A O10A C70A C69A -24(2) . . . . ?
C67A C68A C69A C70A -5(2) . . . . ?
C68A C69A C70A O10A 16.7(19) . . . . ?
C70A O10A C67A C68A 22(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_4                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
_vrf_PLAT972_4                   
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From Dy1            -2.98 eA-3  
RESPONSE: These are the ripples (residual density) features that are
very closed to the heavy atom Dy and are typically more pronounced for
heavier atom.
;
_vrf_PLAT973_4                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.71 eA-3  
RESPONSE: The atom type is correct and there is no evidence of
twinning. The large residual density near Dy atoms may be due to an
anomalous dispersion effect and has no chemical significance.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2099579'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 Gd O7, 3(C4 H8 O)'
_chemical_formula_sum            'C70 H109 Gd O10'
_chemical_formula_weight         1267.82
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.228(3)
_cell_length_b                   17.675(4)
_cell_length_c                   28.481(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.11(3)
_cell_angle_gamma                90
_cell_volume                     6642(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            88343
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         1.357
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14027
_reflns_number_total             15703
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0091(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         15703
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.064
_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)+(0.0391P)²+6.5797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{O8, C62A}
2. Others
 Fixed Uiso: H1(0.071) H1A(0.088) H1B(0.088) H1C(0.088) H2A(0.077) H2B(0.077)
 H2C(0.077) H3A(0.082) H3B(0.082) H3C(0.082) H6(0.052) H8(0.064) H11A(0.096)
 H11B(0.096) H11C(0.096) H12A(0.075) H12B(0.075) H14(0.056) H16(0.059)
 H20A(0.115) H20B(0.115) H20C(0.115) H21A(0.11) H21B(0.11) H21C(0.11)
 H22A(0.078) H22B(0.078) H22C(0.078) H23A(0.096) H23B(0.096) H23C(0.096)
 H24A(0.084) H24B(0.084) H24C(0.084) H25A(0.073) H25B(0.073) H25C(0.073)
 H26A(0.077) H26B(0.077) H26C(0.077) H29(0.047) H31(0.044) H34A(0.073)
 H34B(0.073) H34C(0.073) H35A(0.042) H35B(0.042) H37(0.054) H39(0.054)
 H42A(0.124) H42B(0.124) H42C(0.124) H44A(0.075) H44B(0.075) H44C(0.075)
 H45A(0.073) H45B(0.073) H45C(0.073) H46A(0.073) H46B(0.073) H46C(0.073)
 H47A(0.085) H47B(0.085) H47C(0.085) H47D(0.085) H48A(0.074) H48B(0.074)
 H48C(0.098) H48D(0.098) H49A(0.108) H49B(0.108) H49C(0.097) H49D(0.097)
 H50A(0.084) H50B(0.084) H50C(0.084) H50D(0.084) H51A(0.069) H51B(0.069)
 H51C(0.07) H51D(0.07) H52A(0.093) H52B(0.093) H52C(0.078) H52D(0.078)
 H53A(0.095) H53B(0.095) H53C(0.082) H53D(0.082) H54A(0.067) H54B(0.067)
 H54C(0.071) H54D(0.071) H55A(0.122) H55B(0.122) H56A(0.149) H56B(0.149)
 H57A(0.129) H57B(0.129) H58A(0.072) H58B(0.072) H59A(0.056) H59B(0.056)
 H60A(0.078) H60B(0.078) H61A(0.085) H61B(0.085) H62A(0.104) H62B(0.104)
 H59C(0.176) H59D(0.176) H60C(0.136) H60D(0.136) H61C(0.152) H61D(0.152)
 H62C(0.256) H62D(0.256) H63A(0.13) H63B(0.13) H64A(0.1) H64B(0.1) H65A(0.153)
 H65B(0.153) H66A(0.217) H66B(0.217) H63C(0.128) H63D(0.128) H64C(0.118)
 H64D(0.118) H65C(0.142) H65D(0.142) H66C(0.112) H66D(0.112) H67A(0.159)
 H67B(0.159) H68A(0.125) H68B(0.125) H69A(0.143) H69B(0.143) H70A(0.234)
 H70B(0.234) H67C(0.244) H67D(0.244) H68C(0.188) H68D(0.188) H69C(0.233)
 H69D(0.233) H70C(0.394) H70D(0.394)
 Fixed X: H1(0.244487) H1A(0.286102) H1B(0.168756) H1C(0.233537) H2A(0.110089)
 H2B(0.042034) H2C(0.08032) H3A(0.147167) H3B(0.112238) H3C(0.227375)
 H6(0.31482) H8(0.490232) H11A(0.506376) H11B(0.507085) H11C(0.413275)
 H12A(0.37753) H12B(0.412363) H14(0.561298) H16(0.797646) H20A(0.776571)
 H20B(0.761925) H20C(0.665146) H21A(0.833427) H21B(0.865035) H21C(0.876587)
 H22A(0.601881) H22B(0.706675) H22C(0.658781) H23A(0.790839) H23B(0.70929)
 H23C(0.80135) H24A(0.364118) H24B(0.458523) H24C(0.4772) H25A(0.58112)
 H25B(0.563318) H25C(0.53809) H26A(0.359043) H26B(0.386274) H26C(0.291452)
 H29(0.368188) H31(0.309043) H34A(0.330056) H34B(0.333927) H34C(0.230276)
 H35A(0.392272) H35B(0.386365) H37(0.218146) H39(-0.005572) H42A(-0.021106)
 H42B(0.077406) H42C(0.004456) H44A(-0.017667) H44B(-0.044725) H44C(-0.077097)
 H45A(0.010614) H45B(0.036632) H45C(0.125223) H46A(0.220457) H46B(0.132014)
 H46C(0.161382) H47A(0.480026) H47B(0.479105) H47C(0.435511) H47D(0.50577)
 H48A(0.362413) H48B(0.413827) H48C(0.430409) H48D(0.400198) H49A(0.221978)
 H49B(0.280529) H49C(0.269071) H49D(0.24274) H50A(0.296227) H50B(0.219033)
 H50C(0.218983) H50D(0.284604) H51A(0.3017) H51B(0.187686) H51C(0.198828)
 H51D(0.284944) H52A(0.154352) H52B(0.250257) H52C(0.099052) H52D(0.174285)
 H53A(0.125026) H53B(0.057161) H53C(0.036965) H53D(0.050067) H54A(0.200273)
 H54B(0.123444) H54C(0.206895) H54D(0.150479) H55A(0.459912) H55B(0.553735)
 H56A(0.654972) H56B(0.581572) H57A(0.490758) H57B(0.600917) H58A(0.563511)
 H58B(0.451539) H59A(-0.041876) H59B(0.064523) H60A(-0.022526) H60B(0.095952)
 H61A(0.115287) H61B(-0.006597) H62A(-0.001169) H62B(0.118569) H59C(0.156739)
 H59D(0.045779) H60C(-0.088528) H60D(-0.026787) H61C(-0.028552) H61D(0.076748)
 H62C(0.136313) H62D(0.024363) H63A(0.347655) H63B(0.264434) H64A(0.097338)
 H64B(0.173704) H65A(0.210179) H65B(0.104376) H66A(0.2745) H66B(0.178288)
 H63C(0.261566) H63D(0.206318) H64C(0.020404) H64D(0.093618) H65C(0.104827)
 H65D(0.174697) H66C(0.224723) H66D(0.297281) H67A(0.223773) H67B(0.107501)
 H68A(0.070477) H68B(0.189585) H69A(0.059213) H69B(0.178919) H70A(0.227004)
 H70B(0.113193) H67C(0.266654) H67D(0.191094) H68C(0.248635) H68D(0.169231)
 H69C(0.06424) H69D(0.145128) H70C(-0.006246) H70D(0.082466)
 Fixed Y: H1(0.429836) H1A(0.330087) H1B(0.307908) H1C(0.321231) H2A(0.419376)
 H2B(0.405597) H2C(0.489073) H3A(0.496616) H3B(0.411379) H3C(0.435884)
 H6(0.526466) H8(0.593563) H11A(0.595195) H11B(0.657368) H11C(0.652584)
 H12A(0.472975) H12B(0.559153) H14(0.429289) H16(0.431807) H20A(0.617259)
 H20B(0.621027) H20C(0.623238) H21A(0.42939) H21B(0.504159) H21C(0.501176)
 H22A(0.516529) H22B(0.50617) H22C(0.436577) H23A(0.417215) H23B(0.3502)
 H23C(0.348044) H24A(0.34899) H24B(0.39865) H24C(0.322364) H25A(0.39245)
 H25B(0.467788) H25C(0.466988) H26A(0.511247) H26B(0.509822) H26C(0.462579)
 H29(0.267094) H31(0.239521) H34A(0.142854) H34B(0.126685) H34C(0.153449)
 H35A(0.420225) H35B(0.334749) H37(0.2777) H39(0.418283) H42A(0.260368)
 H42B(0.225633) H42C(0.281287) H44A(0.525465) H44B(0.606363) H44C(0.530702)
 H45A(0.575298) H45B(0.651442) H45C(0.604577) H46A(0.595775) H46B(0.645932)
 H46C(0.566245) H47A(0.75304) H47B(0.671396) H47C(0.679809) H47D(0.717886)
 H48A(0.704205) H48B(0.785956) H48C(0.82679) H48D(0.797466) H49A(0.752109)
 H49B(0.826683) H49C(0.84397) H49D(0.778708) H50A(0.77906) H50B(0.712711)
 H50C(0.710119) H50D(0.764931) H51A(0.710983) H51B(0.711894) H51C(0.707271)
 H51D(0.678201) H52A(0.704724) H52B(0.649941) H52C(0.677121) H52D(0.611395)
 H53A(0.55712) H53B(0.607686) H53C(0.602369) H53D(0.540948) H54A(0.50249)
 H54B(0.546659) H54C(0.500565) H54D(0.517861) H55A(0.765776) H55B(0.723375)
 H56A(0.740587) H56B(0.812011) H57A(0.751813) H57B(0.716285) H58A(0.606732)
 H58B(0.628114) H59A(0.415371) H59B(0.456969) H60A(0.276672) H60B(0.255569)
 H61A(0.247677) H61B(0.245544) H62A(0.359875) H62B(0.366803) H59C(0.3728)
 H59D(0.406459) H60C(0.294858) H60D(0.217555) H61C(0.314194) H61D(0.271777)
 H62C(0.389951) H62D(0.423539) H63A(0.72476) H63B(0.662808) H64A(0.787959)
 H64B(0.859386) H65A(0.84284) H65B(0.79909) H66A(0.739071) H66B(0.688211)
 H63C(0.679485) H63D(0.657207) H64C(0.768817) H64D(0.777639) H65C(0.846519)
 H65D(0.859101) H66C(0.775026) H66D(0.792179) H67A(0.164429) H67B(0.189511)
 H68A(0.095077) H68B(0.083143) H69A(-0.013222) H69B(-0.0274) H70A(0.033297)
 H70B(0.014494) H67C(0.118511) H67D(0.106243) H68C(0.008277) H68D(-0.002135)
 H69C(-0.022788) H69D(-0.015178) H70C(0.068797) H70D(0.081963)
 Fixed Z: H1(0.135058) H1A(0.001946) H1B(0.001601) H1C(0.050536) H2A(0.075032)
 H2B(0.027048) H2C(0.040932) H3A(-0.037693) H3B(-0.048721) H3C(-0.053895) H6(-
 0.021152) H8(0.09189) H11A(-0.021137) H11B(0.019733) H11C(-0.018883)
 H12A(0.173619) H12B(0.171013) H14(0.112523) H16(0.209513) H20A(0.252258)
 H20B(0.3075) H20C(0.270436) H21A(0.288813) H21B(0.317969) H21C(0.26245)
 H22A(0.319161) H22B(0.350202) H22C(0.320329) H23A(0.104717) H23B(0.10137)
 H23C(0.140994) H24A(0.482951) H24B(0.503263) H24C(0.474884) H25A(0.421019)
 H25B(0.450482) H25C(0.394684) H26A(0.408142) H26B(0.463796) H26C(0.441454)
 H29(0.425039) H31(0.285842) H34A(0.396346) H34B(0.341217) H34C(0.361762)
 H35A(0.252511) H35B(0.234468) H37(0.214121) H39(0.166448) H42A(0.190628)
 H42B(0.169211) H42C(0.138108) H44A(0.127037) H44B(0.148036) H44C(0.173934)
 H45A(0.248841) H45B(0.221796) H45C(0.249787) H46A(0.175038) H46B(0.149518)
 H46C(0.127547) H47A(0.224549) H47B(0.199908) H47C(0.18193) H47D(0.224203)
 H48A(0.145352) H48B(0.155324) H48C(0.216077) H48D(0.163804) H49A(0.171257)
 H49B(0.190684) H49C(0.216844) H49D(0.178054) H50A(0.266198) H50B(0.24819)
 H50C(0.238297) H50D(0.273243) H51A(0.357622) H51B(0.33255) H51C(0.350188)
 H51D(0.388464) H52A(0.411309) H52B(0.423542) H52C(0.407662) H52D(0.428223)
 H53A(0.413083) H53B(0.376036) H53C(0.345428) H53D(0.387515) H54A(0.356057)
 H54B(0.318902) H54C(0.364699) H54D(0.31394) H55A(0.320711) H55B(0.299145)
 H56A(0.364115) H56B(0.370549) H57A(0.419224) H57B(0.433001) H58A(0.394383)
 H58B(0.408998) H59A(0.356288) H59B(0.369372) H60A(0.313066) H60B(0.312179)
 H61A(0.391272) H61B(0.390008) H62A(0.424605) H62B(0.418845) H59C(0.388653)
 H59D(0.394437) H60C(0.354051) H60D(0.347322) H61C(0.282903) H61D(0.297543)
 H62C(0.312318) H62D(0.318119) H63A(0.518638) H63B(0.503335) H64A(0.471904)
 H64B(0.47573) H65A(0.550958) H65B(0.548953) H66A(0.582711) H66B(0.562804)
 H63C(0.514299) H63D(0.560703) H64C(0.512583) H64D(0.470818) H65C(0.552903)
 H65D(0.509305) H66C(0.589579) H66D(0.54764) H67A(0.077194) H67B(0.078328)
 H68A(0.112433) H68B(0.122976) H69A(0.070709) H69B(0.083769) H70A(0.010455)
 H70B(-0.009246) H67C(0.060792) H67D(0.102593) H68C(0.044027) H68D(0.08287)
 H69C(0.03525) H69D(-0.003707) H70C(0.007767) H70D(-0.027431)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.38800(2) 0.56447(2) 0.28752(2) 0.03466(5) Uani 1 1 d . . . . .
O1 O 0.26829(15) 0.40951(11) 0.11158(6) 0.0471(4) Uani 1 1 d . . . . .
H1 H 0.244487 0.429836 0.135058 0.071 Uiso 1 1 calc DR U . . .
O2 O 0.51556(13) 0.54466(10) 0.24567(6) 0.0395(4) Uani 1 1 d . . . . .
O3 O 0.26363(12) 0.51997(9) 0.24278(6) 0.0344(3) Uani 1 1 d . . . . .
O4 O 0.40278(13) 0.46684(9) 0.33370(5) 0.0371(3) Uani 1 1 d . . . . .
O5 O 0.36696(14) 0.68535(11) 0.24372(7) 0.0487(4) Uani 1 1 d . . . . .
O6 O 0.25062(16) 0.60296(12) 0.33667(7) 0.0553(5) Uani 1 1 d . . . . .
O7 O 0.47630(16) 0.65687(10) 0.34203(6) 0.0487(4) Uani 1 1 d . . . . .
C1 C 0.2234(3) 0.33765(17) 0.01767(12) 0.0585(7) Uani 1 1 d . . . . .
H1A H 0.286102 0.330087 0.001946 0.088 Uiso 1 1 calc R U . . .
H1B H 0.168756 0.307908 0.001601 0.088 Uiso 1 1 calc R U . . .
H1C H 0.233537 0.321231 0.050536 0.088 Uiso 1 1 calc R U . . .
C2 C 0.0980(2) 0.43522(18) 0.04214(10) 0.0513(6) Uani 1 1 d . . . . .
H2A H 0.110089 0.419376 0.075032 0.077 Uiso 1 1 calc R U . . .
H2B H 0.042034 0.405597 0.027048 0.077 Uiso 1 1 calc R U . . .
H2C H 0.080320 0.489073 0.040932 0.077 Uiso 1 1 calc R U . . .
C3 C 0.1679(2) 0.44342(19) -0.03578(10) 0.0550(7) Uani 1 1 d . . . . .
H3A H 0.147167 0.496616 -0.037693 0.082 Uiso 1 1 calc R U . . .
H3B H 0.112238 0.411379 -0.048721 0.082 Uiso 1 1 calc R U . . .
H3C H 0.227375 0.435884 -0.053895 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1946(2) 0.42202(15) 0.01600(9) 0.0433(5) Uani 1 1 d . . . . .
C5 C 0.28272(18) 0.47008(14) 0.03774(8) 0.0381(5) Uani 1 1 d . . . . .
C6 C 0.3340(2) 0.52206(15) 0.01152(9) 0.0432(5) Uani 1 1 d . . . . .
H6 H 0.314820 0.526466 -0.021152 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4120(2) 0.56801(16) 0.03066(11) 0.0498(6) Uani 1 1 d . . . . .
C8 C 0.4387(2) 0.56151(18) 0.07801(11) 0.0536(7) Uani 1 1 d . . . . .
H8 H 0.490232 0.593563 0.091890 0.064 Uiso 1 1 calc R U . . .
C9 C 0.39244(19) 0.50916(18) 0.10636(9) 0.0471(6) Uani 1 1 d . . . . .
C10 C 0.31504(18) 0.46345(15) 0.08606(8) 0.0390(5) Uani 1 1 d . . . . .
C11 C 0.4643(3) 0.62313(19) -0.00011(14) 0.0639(8) Uani 1 1 d . . . . .
H11A H 0.506376 0.595195 -0.021137 0.096 Uiso 1 1 calc R U . . .
H11B H 0.507085 0.657368 0.019733 0.096 Uiso 1 1 calc R U . . .
H11C H 0.413275 0.652584 -0.018883 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4234(2) 0.5079(2) 0.15825(10) 0.0621(9) Uani 1 1 d . . . . .
H12A H 0.377530 0.472975 0.173619 0.075 Uiso 1 1 calc DR U . . .
H12B H 0.412363 0.559153 0.171013 0.075 Uiso 1 1 calc R U . . .
C13 C 0.53205(18) 0.48469(15) 0.17251(9) 0.0415(5) Uani 1 1 d . . . . .
C14 C 0.5901(2) 0.44372(15) 0.14272(10) 0.0465(6) Uani 1 1 d . . . . .
H14 H 0.561298 0.429289 0.112523 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6896(2) 0.42337(15) 0.15621(11) 0.0484(6) Uani 1 1 d . . . . .
C16 C 0.7298(2) 0.44570(16) 0.20017(11) 0.0491(6) Uani 1 1 d . . . . .
H16 H 0.797646 0.431807 0.209513 0.059 Uiso 1 1 calc R U . . .
C17 C 0.67581(18) 0.48758(14) 0.23149(9) 0.0404(5) Uani 1 1 d . . . . .
C18 C 0.57337(18) 0.50614(14) 0.21756(9) 0.0372(5) Uani 1 1 d . . . . .
C19 C 0.7265(2) 0.51575(17) 0.27874(10) 0.0498(7) Uani 1 1 d . . . . .
C20 C 0.7331(3) 0.6021(2) 0.27709(13) 0.0764(12) Uani 1 1 d . . . . .
H20A H 0.776571 0.617259 0.252258 0.115 Uiso 1 1 calc R U . . .
H20B H 0.761925 0.621027 0.307500 0.115 Uiso 1 1 calc R U . . .
H20C H 0.665146 0.623238 0.270436 0.115 Uiso 1 1 calc R U . . .
C21 C 0.8353(2) 0.4848(3) 0.28782(12) 0.0731(11) Uani 1 1 d . . . . .
H21A H 0.833427 0.429390 0.288813 0.110 Uiso 1 1 calc R U . . .
H21B H 0.865035 0.504159 0.317969 0.110 Uiso 1 1 calc R U . . .
H21C H 0.876587 0.501176 0.262450 0.110 Uiso 1 1 calc R U . . .
C22 C 0.6682(2) 0.49157(19) 0.32092(10) 0.0522(7) Uani 1 1 d . . . . .
H22A H 0.601881 0.516529 0.319161 0.078 Uiso 1 1 calc R U . . .
H22B H 0.706675 0.506170 0.350202 0.078 Uiso 1 1 calc R U . . .
H22C H 0.658781 0.436577 0.320329 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7534(3) 0.38097(19) 0.12289(13) 0.0642(9) Uani 1 1 d . . . . .
H23A H 0.790839 0.417215 0.104717 0.096 Uiso 1 1 calc R U . . .
H23B H 0.709290 0.350200 0.101370 0.096 Uiso 1 1 calc R U . . .
H23C H 0.801350 0.348044 0.140994 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4325(3) 0.36625(18) 0.47720(9) 0.0563(7) Uani 1 1 d . . . . .
H24A H 0.364118 0.348990 0.482951 0.084 Uiso 1 1 calc R U . . .
H24B H 0.458523 0.398650 0.503263 0.084 Uiso 1 1 calc R U . . .
H24C H 0.477200 0.322364 0.474884 0.084 Uiso 1 1 calc R U . . .
C25 C 0.5377(2) 0.43697(16) 0.42360(9) 0.0488(6) Uani 1 1 d . . . . .
H25A H 0.581120 0.392450 0.421019 0.073 Uiso 1 1 calc R U . . .
H25B H 0.563318 0.467788 0.450482 0.073 Uiso 1 1 calc R U . . .
H25C H 0.538090 0.466988 0.394684 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3603(2) 0.47993(17) 0.43657(9) 0.0512(7) Uani 1 1 d . . . . .
H26A H 0.359043 0.511247 0.408142 0.077 Uiso 1 1 calc R U . . .
H26B H 0.386274 0.509822 0.463796 0.077 Uiso 1 1 calc R U . . .
H26C H 0.291452 0.462579 0.441454 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4291(2) 0.41144(15) 0.43083(8) 0.0442(6) Uani 1 1 d . . . . .
C28 C 0.38983(19) 0.36344(14) 0.38839(8) 0.0367(5) Uani 1 1 d . . . . .
C29 C 0.36400(19) 0.28747(14) 0.39409(8) 0.0395(5) Uani 1 1 d . . . . .
H29 H 0.368188 0.267094 0.425039 0.047 Uiso 1 1 calc R U . . .
C30 C 0.33256(19) 0.24020(13) 0.35693(9) 0.0381(5) Uani 1 1 d . . . . .
C31 C 0.32906(18) 0.27094(13) 0.31193(8) 0.0367(5) Uani 1 1 d . . . . .
H31 H 0.309043 0.239521 0.285842 0.044 Uiso 1 1 calc R U . . .
C32 C 0.35365(17) 0.34555(13) 0.30374(7) 0.0323(4) Uani 1 1 d . . . . .
C33 C 0.38251(17) 0.39421(13) 0.34199(8) 0.0331(4) Uani 1 1 d . . . . .
C34 C 0.3042(2) 0.15864(15) 0.36475(10) 0.0488(6) Uani 1 1 d . . . . .
H34A H 0.330056 0.142854 0.396346 0.073 Uiso 1 1 calc R U . . .
H34B H 0.333927 0.126685 0.341217 0.073 Uiso 1 1 calc R U . . .
H34C H 0.230276 0.153449 0.361762 0.073 Uiso 1 1 calc R U . . .
C35 C 0.35206(18) 0.37304(13) 0.25310(7) 0.0346(5) Uani 1 1 d . . . . .
H35A H 0.392272 0.420225 0.252511 0.042 Uiso 1 1 calc R U . . .
H35B H 0.386365 0.334749 0.234468 0.042 Uiso 1 1 calc R U . . .
C36 C 0.24802(18) 0.38822(13) 0.22902(8) 0.0352(5) Uani 1 1 d . . . . .
C37 C 0.1910(2) 0.32734(14) 0.21098(9) 0.0453(6) Uani 1 1 d . . . . .
H37 H 0.218146 0.277700 0.214121 0.054 Uiso 1 1 calc R U . . .
C38 C 0.0953(2) 0.33737(16) 0.18851(11) 0.0526(7) Uani 1 1 d . . . . .
C39 C 0.0593(2) 0.41095(16) 0.18231(9) 0.0453(6) Uani 1 1 d . . . . .
H39 H -0.005572 0.418283 0.166448 0.054 Uiso 1 1 calc R U . . .
C40 C 0.11434(17) 0.47457(14) 0.19834(8) 0.0360(5) Uani 1 1 d . . . . .
C41 C 0.20923(17) 0.46235(13) 0.22398(8) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.0336(3) 0.2702(2) 0.16998(16) 0.0828(13) Uani 1 1 d . . . . .
H42A H -0.021106 0.260368 0.190628 0.124 Uiso 1 1 calc R U . . .
H42B H 0.077406 0.225633 0.169211 0.124 Uiso 1 1 calc R U . . .
H42C H 0.004456 0.281287 0.138108 0.124 Uiso 1 1 calc R U . . .
C43 C 0.07671(19) 0.55455(14) 0.18591(9) 0.0402(5) Uani 1 1 d . . . . .
C44 C -0.0249(2) 0.55424(17) 0.15601(11) 0.0499(6) Uani 1 1 d . . . . .
H44A H -0.017667 0.525465 0.127037 0.075 Uiso 1 1 calc R U . . .
H44B H -0.044725 0.606363 0.148036 0.075 Uiso 1 1 calc R U . . .
H44C H -0.077097 0.530702 0.173934 0.075 Uiso 1 1 calc R U . . .
C45 C 0.0609(2) 0.60066(16) 0.23065(10) 0.0484(6) Uani 1 1 d . . . . .
H45A H 0.010614 0.575298 0.248841 0.073 Uiso 1 1 calc R U . . .
H45B H 0.036632 0.651442 0.221796 0.073 Uiso 1 1 calc R U . . .
H45C H 0.125223 0.604577 0.249787 0.073 Uiso 1 1 calc R U . . .
C46 C 0.1547(2) 0.59422(16) 0.15687(10) 0.0486(6) Uani 1 1 d . . . . .
H46A H 0.220457 0.595775 0.175038 0.073 Uiso 1 1 calc R U . . .
H46B H 0.132014 0.645932 0.149518 0.073 Uiso 1 1 calc R U . . .
H46C H 0.161382 0.566245 0.127547 0.073 Uiso 1 1 calc R U . . .
C47 C 0.4357(3) 0.7132(2) 0.20983(13) 0.0705(10) Uani 1 1 d D . . . .
H47A H 0.480026 0.753040 0.224549 0.085 Uiso 0.627(12) 1 calc R U P A 1
H47B H 0.479105 0.671396 0.199908 0.085 Uiso 0.627(12) 1 calc R U P A 1
H47C H 0.435511 0.679809 0.181930 0.085 Uiso 0.373(12) 1 calc R U P A 2
H47D H 0.505770 0.717886 0.224203 0.085 Uiso 0.373(12) 1 calc R U P A 2
C48 C 0.3776(4) 0.7436(4) 0.1695(2) 0.0614(18) Uani 0.627(12) 1 d . . P A 1
H48A H 0.362413 0.704205 0.145352 0.074 Uiso 0.627(12) 1 calc R U P A 1
H48B H 0.413827 0.785956 0.155324 0.074 Uiso 0.627(12) 1 calc R U P A 1
C48A C 0.3923(8) 0.7874(7) 0.1975(5) 0.081(5) Uani 0.373(12) 1 d D . P A 2
H48C H 0.430409 0.826790 0.216077 0.098 Uiso 0.373(12) 1 calc R U P A 2
H48D H 0.400198 0.797466 0.163804 0.098 Uiso 0.373(12) 1 calc R U P A 2
C49 C 0.2825(10) 0.7707(5) 0.1903(5) 0.090(3) Uani 0.627(12) 1 d . . P A 1
H49A H 0.221978 0.752109 0.171257 0.108 Uiso 0.627(12) 1 calc R U P A 1
H49B H 0.280529 0.826683 0.190684 0.108 Uiso 0.627(12) 1 calc R U P A 1
C49A C 0.2872(18) 0.7928(8) 0.2061(6) 0.081(4) Uani 0.373(12) 1 d D . P A 2
H49C H 0.269071 0.843970 0.216844 0.097 Uiso 0.373(12) 1 calc R U P A 2
H49D H 0.242740 0.778708 0.178054 0.097 Uiso 0.373(12) 1 calc R U P A 2
C50 C 0.2836(3) 0.73840(18) 0.24260(16) 0.0697(10) Uani 1 1 d D . . . .
H50A H 0.296227 0.779060 0.266198 0.084 Uiso 0.627(12) 1 calc R U P A 1
H50B H 0.219033 0.712711 0.248190 0.084 Uiso 0.627(12) 1 calc R U P A 1
H50C H 0.218983 0.710119 0.238297 0.084 Uiso 0.373(12) 1 calc R U P A 2
H50D H 0.284604 0.764931 0.273243 0.084 Uiso 0.373(12) 1 calc R U P A 2
C51 C 0.2368(12) 0.6831(9) 0.3534(5) 0.057(3) Uani 0.372(19) 1 d . . P B 1
H51A H 0.301700 0.710983 0.357622 0.069 Uiso 0.372(19) 1 calc R U P B 1
H51B H 0.187686 0.711894 0.332550 0.069 Uiso 0.372(19) 1 calc R U P B 1
C51A C 0.2241(7) 0.6627(5) 0.3685(4) 0.0584(19) Uani 0.628(19) 1 d . . P B 2
H51C H 0.198828 0.707271 0.350188 0.070 Uiso 0.628(19) 1 calc R U P B 2
H51D H 0.284944 0.678201 0.388464 0.070 Uiso 0.628(19) 1 calc R U P B 2
C52 C 0.1953(16) 0.6629(10) 0.3995(5) 0.077(4) Uani 0.372(19) 1 d . . P B 1
H52A H 0.154352 0.704724 0.411309 0.093 Uiso 0.372(19) 1 calc R U P B 1
H52B H 0.250257 0.649941 0.423542 0.093 Uiso 0.372(19) 1 calc R U P B 1
C52A C 0.1437(8) 0.6351(5) 0.3991(2) 0.065(2) Uani 0.628(19) 1 d . . P B 2
H52C H 0.099052 0.677121 0.407662 0.078 Uiso 0.628(19) 1 calc R U P B 2
H52D H 0.174285 0.611395 0.428223 0.078 Uiso 0.628(19) 1 calc R U P B 2
C53 C 0.1272(15) 0.5916(11) 0.3858(8) 0.079(5) Uani 0.372(19) 1 d . . P B 1
H53A H 0.125026 0.557120 0.413083 0.095 Uiso 0.372(19) 1 calc R U P B 1
H53B H 0.057161 0.607686 0.376036 0.095 Uiso 0.372(19) 1 calc R U P B 1
C53A C 0.0860(8) 0.5779(5) 0.3686(3) 0.068(2) Uani 0.628(19) 1 d . . P B 2
H53C H 0.036965 0.602369 0.345428 0.082 Uiso 0.628(19) 1 calc R U P B 2
H53D H 0.050067 0.540948 0.387515 0.082 Uiso 0.628(19) 1 calc R U P B 2
C54 C 0.173(2) 0.5527(18) 0.3464(10) 0.056(4) Uani 0.372(19) 1 d . . P B 1
H54A H 0.200273 0.502490 0.356057 0.067 Uiso 0.372(19) 1 calc R U P B 1
H54B H 0.123444 0.546659 0.318902 0.067 Uiso 0.372(19) 1 calc R U P B 1
C54A C 0.1751(14) 0.5407(10) 0.3444(6) 0.059(3) Uani 0.628(19) 1 d . . P B 2
H54C H 0.206895 0.500565 0.364699 0.071 Uiso 0.628(19) 1 calc R U P B 2
H54D H 0.150479 0.517861 0.313940 0.071 Uiso 0.628(19) 1 calc R U P B 2
C55 C 0.5158(4) 0.7293(2) 0.32766(15) 0.1014(18) Uani 1 1 d . . . . .
H55A H 0.459912 0.765776 0.320711 0.122 Uiso 1 1 calc R U . . .
H55B H 0.553735 0.723375 0.299145 0.122 Uiso 1 1 calc R U . . .
C56 C 0.5841(5) 0.7562(3) 0.36785(17) 0.124(2) Uani 1 1 d . . . . .
H56A H 0.654972 0.740587 0.364115 0.149 Uiso 1 1 calc R U . . .
H56B H 0.581572 0.812011 0.370549 0.149 Uiso 1 1 calc R U . . .
C57 C 0.5466(5) 0.7215(3) 0.40743(14) 0.1077(19) Uani 1 1 d . . . . .
H57A H 0.490758 0.751813 0.419224 0.129 Uiso 1 1 calc R U . . .
H57B H 0.600917 0.716285 0.433001 0.129 Uiso 1 1 calc R U . . .
C58 C 0.5088(3) 0.64495(18) 0.39099(10) 0.0604(8) Uani 1 1 d . . . . .
H58A H 0.563511 0.606732 0.394383 0.072 Uiso 1 1 calc R U . . .
H58B H 0.451539 0.628114 0.408998 0.072 Uiso 1 1 calc R U . . .
O8 O 0.0728(4) 0.3736(4) 0.3229(2) 0.0394(18) Uani 0.309(8) 1 d D U P C 1
C59 C 0.0320(7) 0.4074(5) 0.3624(3) 0.046(2) Uani 0.309(8) 1 d D U P C 1
H59A H -0.041876 0.415371 0.356288 0.056 Uiso 0.309(8) 1 calc R U P C 1
H59B H 0.064523 0.456969 0.369372 0.056 Uiso 0.309(8) 1 calc R U P C 1
C60 C 0.0463(12) 0.2876(7) 0.3274(5) 0.065(3) Uani 0.309(8) 1 d D U P C 1
H60A H -0.022526 0.276672 0.313066 0.078 Uiso 0.309(8) 1 calc R U P C 1
H60B H 0.095952 0.255569 0.312179 0.078 Uiso 0.309(8) 1 calc R U P C 1
C61 C 0.0524(12) 0.2750(7) 0.3807(5) 0.071(4) Uani 0.309(8) 1 d D U P C 1
H61A H 0.115287 0.247677 0.391272 0.085 Uiso 0.309(8) 1 calc R U P C 1
H61B H -0.006597 0.245544 0.390008 0.085 Uiso 0.309(8) 1 calc R U P C 1
C62 C 0.0522(15) 0.3554(7) 0.4021(4) 0.086(4) Uani 0.309(8) 1 d D U P C 1
H62A H -0.001169 0.359875 0.424605 0.104 Uiso 0.309(8) 1 calc R U P C 1
H62B H 0.118569 0.366803 0.418845 0.104 Uiso 0.309(8) 1 calc R U P C 1
O8A O 0.0486(11) 0.2931(7) 0.3896(4) 0.229(5) Uani 0.691(8) 1 d D U P C 2
C59A C 0.0842(10) 0.3678(7) 0.3780(4) 0.146(4) Uani 0.691(8) 1 d D U P C 2
H59C H 0.156739 0.372800 0.388653 0.176 Uiso 0.691(8) 1 calc R U P C 2
H59D H 0.045779 0.406459 0.394437 0.176 Uiso 0.691(8) 1 calc R U P C 2
C60A C -0.0206(6) 0.2732(5) 0.3503(3) 0.113(3) Uani 0.691(8) 1 d D U P C 2
H60C H -0.088528 0.294858 0.354051 0.136 Uiso 0.691(8) 1 calc R U P C 2
H60D H -0.026787 0.217555 0.347322 0.136 Uiso 0.691(8) 1 calc R U P C 2
C61A C 0.0242(9) 0.3058(6) 0.3088(4) 0.127(4) Uani 0.691(8) 1 d D U P C 2
H61C H -0.028552 0.314194 0.282903 0.152 Uiso 0.691(8) 1 calc R U P C 2
H61D H 0.076748 0.271777 0.297543 0.152 Uiso 0.691(8) 1 calc R U P C 2
C62A C 0.0706(15) 0.3806(9) 0.3259(5) 0.214(7) Uani 0.691(8) 1 d D U P C 2
H62C H 0.136313 0.389951 0.312318 0.256 Uiso 0.691(8) 1 calc R U P C 2
H62D H 0.024363 0.423539 0.318119 0.256 Uiso 0.691(8) 1 calc R U P C 2
O9 O 0.2443(4) 0.7591(3) 0.47259(16) 0.0773(14) Uani 0.570(5) 1 d . U P D 1
C63 C 0.2740(8) 0.7168(6) 0.5119(3) 0.109(3) Uani 0.570(5) 1 d D U P D 1
H63A H 0.347655 0.724760 0.518638 0.130 Uiso 0.570(5) 1 calc R U P D 1
H63B H 0.264434 0.662808 0.503335 0.130 Uiso 0.570(5) 1 calc R U P D 1
C64 C 0.1638(6) 0.8063(4) 0.4855(3) 0.083(2) Uani 0.570(5) 1 d D U P D 1
H64A H 0.097338 0.787959 0.471904 0.100 Uiso 0.570(5) 1 calc R U P D 1
H64B H 0.173704 0.859386 0.475730 0.100 Uiso 0.570(5) 1 calc R U P D 1
C65 C 0.1732(14) 0.7983(8) 0.5374(5) 0.127(4) Uani 0.570(5) 1 d D U P D 1
H65A H 0.210179 0.842840 0.550958 0.153 Uiso 0.570(5) 1 calc R U P D 1
H65B H 0.104376 0.799090 0.548953 0.153 Uiso 0.570(5) 1 calc R U P D 1
C66 C 0.2255(17) 0.7293(12) 0.5555(6) 0.181(6) Uani 0.570(5) 1 d D U P D 1
H66A H 0.274500 0.739071 0.582711 0.217 Uiso 0.570(5) 1 calc R U P D 1
H66B H 0.178288 0.688211 0.562804 0.217 Uiso 0.570(5) 1 calc R U P D 1
O9A O 0.1222(6) 0.6947(5) 0.5110(3) 0.107(3) Uani 0.430(5) 1 d . U P D 2
C63A C 0.2075(12) 0.6944(8) 0.5347(5) 0.106(4) Uani 0.430(5) 1 d D U P D 2
H63C H 0.261566 0.679485 0.514299 0.128 Uiso 0.430(5) 1 calc R U P D 2
H63D H 0.206318 0.657207 0.560703 0.128 Uiso 0.430(5) 1 calc R U P D 2
C64A C 0.0919(9) 0.7655(7) 0.5047(5) 0.098(3) Uani 0.430(5) 1 d D U P D 2
H64C H 0.020404 0.768817 0.512583 0.118 Uiso 0.430(5) 1 calc R U P D 2
H64D H 0.093618 0.777639 0.470818 0.118 Uiso 0.430(5) 1 calc R U P D 2
C65A C 0.1468(14) 0.8209(9) 0.5303(7) 0.118(5) Uani 0.430(5) 1 d D U P D 2
H65C H 0.104827 0.846519 0.552903 0.142 Uiso 0.430(5) 1 calc R U P D 2
H65D H 0.174697 0.859101 0.509305 0.142 Uiso 0.430(5) 1 calc R U P D 2
C66A C 0.2294(11) 0.7742(7) 0.5550(5) 0.093(3) Uani 0.430(5) 1 d D U P D 2
H66C H 0.224723 0.775026 0.589579 0.112 Uiso 0.430(5) 1 calc R U P D 2
H66D H 0.297281 0.792179 0.547640 0.112 Uiso 0.430(5) 1 calc R U P D 2
O10 O 0.1324(15) 0.1248(12) 0.0114(6) 0.158(6) Uani 0.376(11) 1 d . U P E 1
C67 C 0.1529(19) 0.1475(9) 0.0706(7) 0.132(7) Uani 0.376(11) 1 d D . P E 1
H67A H 0.223773 0.164429 0.077194 0.159 Uiso 0.376(11) 1 calc R U P E 1
H67B H 0.107501 0.189511 0.078328 0.159 Uiso 0.376(11) 1 calc R U P E 1
C68 C 0.1348(12) 0.0867(9) 0.0975(5) 0.104(5) Uani 0.376(11) 1 d D . P E 1
H68A H 0.070477 0.095077 0.112433 0.125 Uiso 0.376(11) 1 calc R U P E 1
H68B H 0.189585 0.083143 0.122976 0.125 Uiso 0.376(11) 1 calc R U P E 1
C69 C 0.1277(15) 0.0093(9) 0.0708(7) 0.120(6) Uani 0.376(11) 1 d D . P E 1
H69A H 0.059213 -0.013222 0.070709 0.143 Uiso 0.376(11) 1 calc R U P E 1
H69B H 0.178919 -0.027400 0.083769 0.143 Uiso 0.376(11) 1 calc R U P E 1
C70 C 0.155(2) 0.0424(15) 0.0154(9) 0.195(12) Uani 0.376(11) 1 d D . P E 1
H70A H 0.227004 0.033297 0.010455 0.234 Uiso 0.376(11) 1 calc R U P E 1
H70B H 0.113193 0.014494 -0.009246 0.234 Uiso 0.376(11) 1 calc R U P E 1
O10A O 0.1126(14) 0.1328(10) 0.0375(7) 0.230(6) Uani 0.624(11) 1 d D U P E 2
C67A C 0.1997(17) 0.0991(13) 0.0686(6) 0.204(8) Uani 0.624(11) 1 d D . P E 2
H67C H 0.266654 0.118511 0.060792 0.244 Uiso 0.624(11) 1 calc R U P E 2
H67D H 0.191094 0.106243 0.102593 0.244 Uiso 0.624(11) 1 calc R U P E 2
C68A C 0.1838(13) 0.0275(12) 0.0547(6) 0.157(6) Uani 0.624(11) 1 d . . P E 2
H68C H 0.248635 0.008277 0.044027 0.188 Uiso 0.624(11) 1 calc R U P E 2
H68D H 0.169231 -0.002135 0.082870 0.188 Uiso 0.624(11) 1 calc R U P E 2
C69A C 0.1144(15) 0.0116(10) 0.0223(4) 0.194(7) Uani 0.624(11) 1 d . . P E 2
H69C H 0.064240 -0.022788 0.035250 0.233 Uiso 0.624(11) 1 calc R U P E 2
H69D H 0.145128 -0.015178 -0.003707 0.233 Uiso 0.624(11) 1 calc R U P E 2
C70A C 0.068(2) 0.0726(11) 0.0057(8) 0.328(15) Uani 0.624(11) 1 d D . P E 2
H70C H -0.006246 0.068797 0.007767 0.394 Uiso 0.624(11) 1 calc R U P E 2
H70D H 0.082466 0.081963 -0.027431 0.394 Uiso 0.624(11) 1 calc R U P E 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
Gd1 O2 2.1631(18) . ?
Gd1 O3 2.1561(16) . ?
Gd1 O4 2.1699(17) . ?
Gd1 O5 2.4796(19) . ?
Gd1 O6 2.468(2) . ?
Gd1 O7 2.4864(18) . ?
O1 H1 0.8400 . ?
O1 C10 1.373(3) . ?
O2 C18 1.333(3) . ?
O3 C41 1.337(3) . ?
O4 C33 1.336(3) . ?
O5 C47 1.458(4) . ?
O5 C50 1.446(4) . ?
O6 C51 1.509(14) . ?
O6 C51A 1.451(8) . ?
O6 C54 1.40(3) . ?
O6 C54A 1.513(19) . ?
O7 C55 1.454(4) . ?
O7 C58 1.445(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.539(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.543(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.539(4) . ?
C4 C5 1.536(4) . ?
C5 C6 1.391(4) . ?
C5 C10 1.416(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 C8 1.374(4) . ?
C7 C11 1.511(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
C9 C10 1.397(4) . ?
C9 C12 1.505(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.410(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C15 C16 1.382(5) . ?
C15 C23 1.513(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(4) . ?
C17 C18 1.423(3) . ?
C17 C19 1.543(4) . ?
C19 C20 1.529(5) . ?
C19 C21 1.544(4) . ?
C19 C22 1.534(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.541(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.534(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.530(4) . ?
C27 C28 1.536(3) . ?
C28 C29 1.398(3) . ?
C28 C33 1.426(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 C31 1.390(3) . ?
C30 C34 1.510(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 C33 1.418(3) . ?
C32 C35 1.521(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.517(3) . ?
C36 C37 1.391(3) . ?
C36 C41 1.411(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 C39 1.392(4) . ?
C38 C42 1.514(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(4) . ?
C40 C41 1.423(3) . ?
C40 C43 1.532(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.539(4) . ?
C43 C45 1.540(4) . ?
C43 C46 1.537(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.439(6) . ?
C47 C48A 1.464(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.506(13) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.43(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.595(13) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.418(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.500(15) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.503(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.58(2) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.506(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.48(3) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.553(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.485(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.405(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.506(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.415(10) . ?
O8 C60 1.566(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.466(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.532(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.545(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.448(11) . ?
O8A C60A 1.437(11) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.498(13) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.476(10) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.523(13) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.379(9) . ?
O9 C64 1.421(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.454(15) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.482(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.476(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.273(14) . ?
O9A C64A 1.323(14) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.544(14) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.393(15) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.505(15) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.74(3) . ?
O10 C70 1.49(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.35(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.56(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.75(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.524(16) . ?
O10A C70A 1.491(16) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.34(3) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.29(2) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.31(3) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O4 99.51(7) . . ?
O2 Gd1 O5 85.76(7) . . ?
O2 Gd1 O6 172.97(7) . . ?
O2 Gd1 O7 95.75(7) . . ?
O3 Gd1 O2 101.98(6) . . ?
O3 Gd1 O4 95.73(6) . . ?
O3 Gd1 O5 87.91(6) . . ?
O3 Gd1 O6 82.77(7) . . ?
O3 Gd1 O7 155.94(7) . . ?
O4 Gd1 O5 172.79(6) . . ?
O4 Gd1 O6 85.04(7) . . ?
O4 Gd1 O7 97.24(6) . . ?
O5 Gd1 O7 77.23(6) . . ?
O6 Gd1 O5 89.26(7) . . ?
O6 Gd1 O7 78.27(7) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Gd1 156.53(16) . . ?
C41 O3 Gd1 151.74(15) . . ?
C33 O4 Gd1 149.40(14) . . ?
C47 O5 Gd1 124.85(18) . . ?
C50 O5 Gd1 128.88(19) . . ?
C50 O5 C47 106.1(2) . . ?
C51 O6 Gd1 123.3(6) . . ?
C51A O6 Gd1 140.9(4) . . ?
C51A O6 C54A 104.3(7) . . ?
C54 O6 Gd1 121.2(12) . . ?
C54 O6 C51 115.2(12) . . ?
C54A O6 Gd1 113.7(6) . . ?
C55 O7 Gd1 124.43(19) . . ?
C58 O7 Gd1 126.92(15) . . ?
C58 O7 C55 108.2(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 110.1(3) . . ?
C1 C4 C3 107.9(2) . . ?
C3 C4 C2 106.5(2) . . ?
C5 C4 C1 110.2(2) . . ?
C5 C4 C2 110.7(2) . . ?
C5 C4 C3 111.5(2) . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 C10 116.8(2) . . ?
C10 C5 C4 120.9(2) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(2) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 C11 120.4(3) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C11 121.8(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C12 118.5(3) . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 C12 122.6(3) . . ?
O1 C10 C5 117.1(2) . . ?
O1 C10 C9 121.8(2) . . ?
C9 C10 C5 121.0(2) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.1 . . ?
C9 C12 H12B 108.1 . . ?
C9 C12 C13 116.8(2) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C14 C13 C12 122.1(2) . . ?
C14 C13 C18 120.1(2) . . ?
C18 C13 C12 117.9(2) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C23 120.9(3) . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 C23 120.9(3) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.3(2) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 117.7(2) . . ?
C16 C17 C19 121.2(2) . . ?
C18 C17 C19 121.0(2) . . ?
O2 C18 C13 118.8(2) . . ?
O2 C18 C17 121.7(2) . . ?
C13 C18 C17 119.4(2) . . ?
C17 C19 C21 111.9(3) . . ?
C20 C19 C17 108.5(2) . . ?
C20 C19 C21 107.7(3) . . ?
C20 C19 C22 109.6(3) . . ?
C22 C19 C17 112.4(2) . . ?
C22 C19 C21 106.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C24 107.3(2) . . ?
C25 C27 C28 108.9(2) . . ?
C26 C27 C24 107.4(2) . . ?
C26 C27 C25 110.6(2) . . ?
C26 C27 C28 110.5(2) . . ?
C28 C27 C24 112.1(2) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 C33 118.2(2) . . ?
C33 C28 C27 121.0(2) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.5(2) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 117.1(2) . . ?
C29 C30 C34 121.7(2) . . ?
C31 C30 C34 121.1(2) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(2) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 C35 118.5(2) . . ?
C33 C32 C35 121.3(2) . . ?
O4 C33 C28 121.94(19) . . ?
O4 C33 C32 119.55(19) . . ?
C32 C33 C28 118.5(2) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.3 . . ?
C32 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C32 115.8(2) . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C37 C36 C35 118.7(2) . . ?
C37 C36 C41 119.8(2) . . ?
C41 C36 C35 121.5(2) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(2) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C39 118.0(2) . . ?
C37 C38 C42 120.8(3) . . ?
C39 C38 C42 121.2(3) . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.0(2) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C41 117.7(2) . . ?
C39 C40 C43 120.9(2) . . ?
C41 C40 C43 121.3(2) . . ?
O3 C41 C36 119.0(2) . . ?
O3 C41 C40 121.3(2) . . ?
C36 C41 C40 119.6(2) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.4(2) . . ?
C40 C43 C45 111.0(2) . . ?
C40 C43 C46 109.0(2) . . ?
C44 C43 C45 107.1(2) . . ?
C46 C43 C44 107.3(2) . . ?
C46 C43 C45 109.9(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.8 . . ?
O5 C47 H47B 109.8 . . ?
O5 C47 H47C 111.4 . . ?
O5 C47 H47D 111.4 . . ?
O5 C47 C48A 102.0(5) . . ?
H47A C47 H47B 108.2 . . ?
H47C C47 H47D 109.2 . . ?
C48 C47 O5 109.4(3) . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C48A C47 H47C 111.4 . . ?
C48A C47 H47D 111.4 . . ?
C47 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
C47 C48 C49 102.6(6) . . ?
H48A C48 H48B 109.2 . . ?
C49 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C47 C48A H48C 109.0 . . ?
C47 C48A H48D 109.0 . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A C47 112.8(9) . . ?
C49A C48A H48C 109.0 . . ?
C49A C48A H48D 109.0 . . ?
C48 C49 H49A 110.2 . . ?
C48 C49 H49B 110.2 . . ?
C48 C49 C50 107.5(7) . . ?
H49A C49 H49B 108.5 . . ?
C50 C49 H49A 110.2 . . ?
C50 C49 H49B 110.2 . . ?
C48A C49A H49C 111.9 . . ?
C48A C49A H49D 111.9 . . ?
H49C C49A H49D 109.6 . . ?
C50 C49A C48A 99.5(13) . . ?
C50 C49A H49C 111.9 . . ?
C50 C49A H49D 111.9 . . ?
O5 C50 C49 102.0(5) . . ?
O5 C50 H50A 111.4 . . ?
O5 C50 H50B 111.4 . . ?
O5 C50 H50C 109.0 . . ?
O5 C50 H50D 109.0 . . ?
C49 C50 H50A 111.4 . . ?
C49 C50 H50B 111.4 . . ?
C49A C50 O5 112.9(9) . . ?
C49A C50 H50C 109.0 . . ?
C49A C50 H50D 109.0 . . ?
H50A C50 H50B 109.2 . . ?
H50C C50 H50D 107.8 . . ?
O6 C51 H51A 112.5 . . ?
O6 C51 H51B 112.5 . . ?
H51A C51 H51B 110.0 . . ?
C52 C51 O6 96.5(9) . . ?
C52 C51 H51A 112.5 . . ?
C52 C51 H51B 112.5 . . ?
O6 C51A H51C 109.7 . . ?
O6 C51A H51D 109.7 . . ?
O6 C51A C52A 109.8(6) . . ?
H51C C51A H51D 108.2 . . ?
C52A C51A H51C 109.7 . . ?
C52A C51A H51D 109.7 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102.2(11) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51A C52A H52C 111.1 . . ?
C51A C52A H52D 111.1 . . ?
C51A C52A C53A 103.5(6) . . ?
H52C C52A H52D 109.0 . . ?
C53A C52A H52C 111.1 . . ?
C53A C52A H52D 111.1 . . ?
C52 C53 H53A 110.2 . . ?
C52 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 C52 107.5(15) . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
C52A C53A H53C 111.8 . . ?
C52A C53A H53D 111.8 . . ?
C52A C53A C54A 99.8(9) . . ?
H53C C53A H53D 109.5 . . ?
C54A C53A H53C 111.8 . . ?
C54A C53A H53D 111.8 . . ?
O6 C54 C53 101.6(19) . . ?
O6 C54 H54A 111.5 . . ?
O6 C54 H54B 111.5 . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
O6 C54A C53A 106.7(10) . . ?
O6 C54A H54C 110.4 . . ?
O6 C54A H54D 110.4 . . ?
C53A C54A H54C 110.4 . . ?
C53A C54A H54D 110.4 . . ?
H54C C54A H54D 108.6 . . ?
O7 C55 H55A 110.5 . . ?
O7 C55 H55B 110.5 . . ?
O7 C55 C56 106.0(3) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 C55 104.4(4) . . ?
C57 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C56 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
C56 C57 C58 105.7(3) . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
O7 C58 C57 103.8(3) . . ?
O7 C58 H58A 111.0 . . ?
O7 C58 H58B 111.0 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
H58A C58 H58B 109.0 . . ?
C59 O8 C60 104.2(7) . . ?
O8 C59 H59A 110.4 . . ?
O8 C59 H59B 110.4 . . ?
O8 C59 C62 106.8(8) . . ?
H59A C59 H59B 108.6 . . ?
C62 C59 H59A 110.4 . . ?
C62 C59 H59B 110.4 . . ?
O8 C60 H60A 111.2 . . ?
O8 C60 H60B 111.2 . . ?
H60A C60 H60B 109.1 . . ?
C61 C60 O8 103.0(8) . . ?
C61 C60 H60A 111.2 . . ?
C61 C60 H60B 111.2 . . ?
C60 C61 H61A 110.8 . . ?
C60 C61 H61B 110.8 . . ?
C60 C61 C62 104.8(9) . . ?
H61A C61 H61B 108.9 . . ?
C62 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C59 C62 C61 106.2(9) . . ?
C59 C62 H62A 110.5 . . ?
C59 C62 H62B 110.5 . . ?
C61 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C60A O8A C59A 104.1(9) . . ?
O8A C59A H59C 109.6 . . ?
O8A C59A H59D 109.6 . . ?
O8A C59A C62A 110.3(9) . . ?
H59C C59A H59D 108.1 . . ?
C62A C59A H59C 109.6 . . ?
C62A C59A H59D 109.6 . . ?
O8A C60A H60C 110.8 . . ?
O8A C60A H60D 110.8 . . ?
O8A C60A C61A 105.0(7) . . ?
H60C C60A H60D 108.8 . . ?
C61A C60A H60C 110.8 . . ?
C61A C60A H60D 110.8 . . ?
C60A C61A H61C 110.7 . . ?
C60A C61A H61D 110.7 . . ?
C60A C61A C62A 105.0(8) . . ?
H61C C61A H61D 108.8 . . ?
C62A C61A H61C 110.7 . . ?
C62A C61A H61D 110.7 . . ?
C59A C62A C61A 101.6(9) . . ?
C59A C62A H62C 111.4 . . ?
C59A C62A H62D 111.4 . . ?
C61A C62A H62C 111.4 . . ?
C61A C62A H62D 111.4 . . ?
H62C C62A H62D 109.3 . . ?
C63 O9 C64 106.5(7) . . ?
O9 C63 H63A 107.4 . . ?
O9 C63 H63B 107.4 . . ?
O9 C63 C66 119.5(10) . . ?
H63A C63 H63B 107.0 . . ?
C66 C63 H63A 107.4 . . ?
C66 C63 H63B 107.4 . . ?
O9 C64 H64A 111.6 . . ?
O9 C64 H64B 111.6 . . ?
O9 C64 C65 101.0(8) . . ?
H64A C64 H64B 109.4 . . ?
C65 C64 H64A 111.6 . . ?
C65 C64 H64B 111.6 . . ?
C64 C65 H65A 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 C64 115.4(12) . . ?
C66 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C63 C66 C65 93.0(12) . . ?
C63 C66 H66A 113.1 . . ?
C63 C66 H66B 113.1 . . ?
C65 C66 H66A 113.1 . . ?
C65 C66 H66B 113.1 . . ?
H66A C66 H66B 110.5 . . ?
C63A O9A C64A 108.9(10) . . ?
O9A C63A H63C 109.8 . . ?
O9A C63A H63D 109.8 . . ?
O9A C63A C66A 109.3(11) . . ?
H63C C63A H63D 108.3 . . ?
C66A C63A H63C 109.8 . . ?
C66A C63A H63D 109.8 . . ?
O9A C64A H64C 108.1 . . ?
O9A C64A H64D 108.1 . . ?
O9A C64A C65A 117.0(12) . . ?
H64C C64A H64D 107.3 . . ?
C65A C64A H64C 108.1 . . ?
C65A C64A H64D 108.1 . . ?
C64A C65A H65C 111.6 . . ?
C64A C65A H65D 111.5 . . ?
C64A C65A C66A 101.1(12) . . ?
H65C C65A H65D 109.4 . . ?
C66A C65A H65C 111.6 . . ?
C66A C65A H65D 111.6 . . ?
C63A C66A H66C 111.3 . . ?
C63A C66A H66D 111.3 . . ?
C65A C66A C63A 102.4(11) . . ?
C65A C66A H66C 111.3 . . ?
C65A C66A H66D 111.3 . . ?
H66C C66A H66D 109.2 . . ?
C70 O10 C67 97.8(15) . . ?
O10 C67 H67A 109.6 . . ?
O10 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C68 C67 O10 110.3(13) . . ?
C68 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
C67 C68 C69 115.3(14) . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C68 C69 H69A 112.2 . . ?
C68 C69 H69B 112.2 . . ?
C68 C69 C70 97.9(12) . . ?
H69A C69 H69B 109.8 . . ?
C70 C69 H69A 112.2 . . ?
C70 C69 H69B 112.2 . . ?
O10 C70 C69 110.1(13) . . ?
O10 C70 H70A 109.6 . . ?
O10 C70 H70B 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C70A O10A C67A 109.0(15) . . ?
O10A C67A H67C 112.6 . . ?
O10A C67A H67D 112.6 . . ?
H67C C67A H67D 110.1 . . ?
C68A C67A O10A 95.7(15) . . ?
C68A C67A H67C 112.6 . . ?
C68A C67A H67D 112.6 . . ?
C67A C68A H68C 107.2 . . ?
C67A C68A H68D 107.2 . . ?
H68C C68A H68D 106.8 . . ?
C69A C68A C67A 120.7(18) . . ?
C69A C68A H68C 107.2 . . ?
C69A C68A H68D 107.2 . . ?
C68A C69A H69C 109.3 . . ?
C68A C69A H69D 109.3 . . ?
C68A C69A C70A 111.7(17) . . ?
H69C C69A H69D 107.9 . . ?
C70A C69A H69C 109.3 . . ?
C70A C69A H69D 109.3 . . ?
O10A C70A H70C 111.3 . . ?
O10A C70A H70D 111.3 . . ?
C69A C70A O10A 102.3(13) . . ?
C69A C70A H70C 111.3 . . ?
C69A C70A H70D 111.3 . . ?
H70C C70A H70D 109.2 . . ?

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
Gd1 O2 C18 C13 61.9(5) . . . . ?
Gd1 O2 C18 C17 -119.4(4) . . . . ?
Gd1 O3 C41 C36 -11.5(4) . . . . ?
Gd1 O3 C41 C40 169.7(2) . . . . ?
Gd1 O4 C33 C28 -160.3(2) . . . . ?
Gd1 O4 C33 C32 20.2(4) . . . . ?
Gd1 O5 C47 C48 137.2(4) . . . . ?
Gd1 O5 C47 C48A -176.2(7) . . . . ?
Gd1 O5 C50 C49 -147.3(5) . . . . ?
Gd1 O5 C50 C49A -167.2(9) . . . . ?
Gd1 O6 C51 C52 -147.2(8) . . . . ?
Gd1 O6 C51A C52A -159.7(4) . . . . ?
Gd1 O6 C54 C53 165.4(11) . . . . ?
Gd1 O6 C54A C53A -170.9(8) . . . . ?
Gd1 O7 C55 C56 -165.7(4) . . . . ?
Gd1 O7 C58 C57 -174.0(3) . . . . ?
O5 C47 C48 C49 29.3(6) . . . . ?
O5 C47 C48A C49A -22.9(14) . . . . ?
O6 C51 C52 C53 -37.6(12) . . . . ?
O6 C51A C52A C53A -29.8(8) . . . . ?
O7 C55 C56 C57 -26.3(7) . . . . ?
C1 C4 C5 C6 115.7(3) . . . . ?
C1 C4 C5 C10 -64.7(3) . . . . ?
C2 C4 C5 C6 -122.4(3) . . . . ?
C2 C4 C5 C10 57.2(3) . . . . ?
C3 C4 C5 C6 -4.1(3) . . . . ?
C3 C4 C5 C10 175.5(2) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
C4 C5 C10 O1 3.6(3) . . . . ?
C4 C5 C10 C9 -177.5(2) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C5 C6 C7 C11 179.9(3) . . . . ?
C6 C5 C10 O1 -176.7(2) . . . . ?
C6 C5 C10 C9 2.2(3) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C12 -177.6(3) . . . . ?
C8 C9 C10 O1 178.2(2) . . . . ?
C8 C9 C10 C5 -0.6(4) . . . . ?
C8 C9 C12 C13 -65.4(4) . . . . ?
C9 C12 C13 C14 -20.4(5) . . . . ?
C9 C12 C13 C18 159.5(3) . . . . ?
C10 C5 C6 C7 -1.7(4) . . . . ?
C10 C9 C12 C13 118.7(3) . . . . ?
C11 C7 C8 C9 -178.2(3) . . . . ?
C12 C9 C10 O1 -5.9(4) . . . . ?
C12 C9 C10 C5 175.2(3) . . . . ?
C12 C13 C14 C15 179.5(3) . . . . ?
C12 C13 C18 O2 0.8(4) . . . . ?
C12 C13 C18 C17 -177.9(3) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 C23 -177.9(3) . . . . ?
C14 C13 C18 O2 -179.2(2) . . . . ?
C14 C13 C18 C17 2.1(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C15 C16 C17 C19 -175.7(2) . . . . ?
C16 C17 C18 O2 178.6(2) . . . . ?
C16 C17 C18 C13 -2.7(3) . . . . ?
C16 C17 C19 C20 112.7(3) . . . . ?
C16 C17 C19 C21 -6.1(3) . . . . ?
C16 C17 C19 C22 -126.0(3) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
C18 C17 C19 C20 -64.8(3) . . . . ?
C18 C17 C19 C21 176.5(2) . . . . ?
C18 C17 C19 C22 56.6(3) . . . . ?
C19 C17 C18 O2 -3.9(3) . . . . ?
C19 C17 C18 C13 174.8(2) . . . . ?
C23 C15 C16 C17 177.2(3) . . . . ?
C24 C27 C28 C29 -1.3(4) . . . . ?
C24 C27 C28 C33 -178.8(2) . . . . ?
C25 C27 C28 C29 117.2(3) . . . . ?
C25 C27 C28 C33 -60.3(3) . . . . ?
C26 C27 C28 C29 -121.1(3) . . . . ?
C26 C27 C28 C33 61.4(3) . . . . ?
C27 C28 C29 C30 -176.9(2) . . . . ?
C27 C28 C33 O4 -4.5(4) . . . . ?
C27 C28 C33 C32 174.9(2) . . . . ?
C28 C29 C30 C31 1.3(4) . . . . ?
C28 C29 C30 C34 -179.3(3) . . . . ?
C29 C28 C33 O4 177.9(2) . . . . ?
C29 C28 C33 C32 -2.7(3) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C30 C31 C32 C35 177.3(2) . . . . ?
C31 C32 C33 O4 -177.8(2) . . . . ?
C31 C32 C33 C28 2.8(3) . . . . ?
C31 C32 C35 C36 76.9(3) . . . . ?
C32 C35 C36 C37 -80.1(3) . . . . ?
C32 C35 C36 C41 101.0(3) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C33 C32 C35 C36 -105.0(3) . . . . ?
C34 C30 C31 C32 179.4(2) . . . . ?
C35 C32 C33 O4 4.1(3) . . . . ?
C35 C32 C33 C28 -175.3(2) . . . . ?
C35 C36 C37 C38 -179.9(3) . . . . ?
C35 C36 C41 O3 -3.1(3) . . . . ?
C35 C36 C41 C40 175.7(2) . . . . ?
C36 C37 C38 C39 3.1(5) . . . . ?
C36 C37 C38 C42 -178.8(3) . . . . ?
C37 C36 C41 O3 177.9(2) . . . . ?
C37 C36 C41 C40 -3.3(3) . . . . ?
C37 C38 C39 C40 -1.1(5) . . . . ?
C38 C39 C40 C41 -2.9(4) . . . . ?
C38 C39 C40 C43 173.2(3) . . . . ?
C39 C40 C41 O3 -176.1(2) . . . . ?
C39 C40 C41 C36 5.1(3) . . . . ?
C39 C40 C43 C44 1.1(3) . . . . ?
C39 C40 C43 C45 121.1(3) . . . . ?
C39 C40 C43 C46 -117.7(3) . . . . ?
C41 C36 C37 C38 -1.0(4) . . . . ?
C41 C40 C43 C44 177.1(2) . . . . ?
C41 C40 C43 C45 -62.9(3) . . . . ?
C41 C40 C43 C46 58.3(3) . . . . ?
C42 C38 C39 C40 -179.2(3) . . . . ?
C43 C40 C41 O3 7.7(3) . . . . ?
C43 C40 C41 C36 -171.0(2) . . . . ?
C47 O5 C50 C49 27.6(6) . . . . ?
C47 O5 C50 C49A 7.7(10) . . . . ?
C47 C48 C49 C50 -10.9(8) . . . . ?
C47 C48A C49A C50 26.7(15) . . . . ?
C48 C49 C50 O5 -10.4(8) . . . . ?
C48A C49A C50 O5 -20.4(13) . . . . ?
C50 O5 C47 C48 -38.0(5) . . . . ?
C50 O5 C47 C48A 8.6(8) . . . . ?
C51 O6 C54 C53 -21(2) . . . . ?
C51 C52 C53 C54 29.7(18) . . . . ?
C51A O6 C54A C53A 18.4(14) . . . . ?
C51A C52A C53A C54A 38.4(10) . . . . ?
C52 C53 C54 O6 -6(2) . . . . ?
C52A C53A C54A O6 -35.7(13) . . . . ?
C54 O6 C51 C52 39.8(17) . . . . ?
C54A O6 C51A C52A 6.7(12) . . . . ?
C55 O7 C58 C57 13.5(5) . . . . ?
C55 C56 C57 C58 34.9(7) . . . . ?
C56 C57 C58 O7 -30.5(6) . . . . ?
C58 O7 C55 C56 7.0(6) . . . . ?
O8 C59 C62 C61 -30.3(15) . . . . ?
O8 C60 C61 C62 14.9(14) . . . . ?
C59 O8 C60 C61 -33.6(12) . . . . ?
C60 O8 C59 C62 39.9(12) . . . . ?
C60 C61 C62 C59 7.7(16) . . . . ?
O8A C59A C62A C61A -0.2(19) . . . . ?
O8A C60A C61A C62A -36.8(14) . . . . ?
C59A O8A C60A C61A 36.0(14) . . . . ?
C60A O8A C59A C62A -22.2(18) . . . . ?
C60A C61A C62A C59A 22.0(17) . . . . ?
O9 C63 C66 C65 -10(2) . . . . ?
O9 C64 C65 C66 -22.6(18) . . . . ?
C63 O9 C64 C65 13.8(10) . . . . ?
C64 O9 C63 C66 -2.5(17) . . . . ?
C64 C65 C66 C63 20(2) . . . . ?
O9A C63A C66A C65A -9.6(18) . . . . ?
O9A C64A C65A C66A 3(2) . . . . ?
C63A O9A C64A C65A -10(2) . . . . ?
C64A O9A C63A C66A 11.8(17) . . . . ?
C64A C65A C66A C63A 3.5(18) . . . . ?
O10 C67 C68 C69 15(2) . . . . ?
C67 O10 C70 C69 28(2) . . . . ?
C67 C68 C69 C70 3(2) . . . . ?
C68 C69 C70 O10 -22(2) . . . . ?
C70 O10 C67 C68 -27(2) . . . . ?
O10A C67A C68A C69A 3(2) . . . . ?
C67A O10A C70A C69A 8(3) . . . . ?
C67A C68A C69A C70A 2(3) . . . . ?
C68A C69A C70A O10A -6(3) . . . . ?
C70A O10A C67A C68A -7(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_3                   
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
####################################################################### 
# 
# 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_complex9
_database_code_depnum_ccdc_archive 'CCDC 2099587'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H114 Dy2 O9, 2(C7 H8)'
_chemical_formula_sum            'C95 H130 Dy2 O9'
_chemical_formula_weight         1740.98
_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'
Dy Dy -0.1892 4.4098 '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                   13.158(3)
_cell_length_b                   16.671(3)
_cell_length_c                   22.238(4)
_cell_angle_alpha                70.76(3)
_cell_angle_beta                 76.21(3)
_cell_angle_gamma                68.48(3)
_cell_volume                     4246.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51459
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.363
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12252
_reflns_number_total             14588
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         14588
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.046
_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)+(0.0639P)²+2.6656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C89(0.5) C90(0.5) H90(0.5) C91(0.5) H91(0.5) C92(0.5) H92(0.5)
 C93(0.5) H93(0.5) C94(0.5) H94(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5)
 C95A(0.5) H95D(0.5) H95E(0.5) H95F(0.5) C89A(0.5) C90A(0.5) H90A(0.5)
 C91A(0.5) H91A(0.5) C92A(0.5) H92A(0.5) C93A(0.5) H93A(0.5) C94A(0.5) H94A(0.5)
 Fixed Uiso: H1A(0.118) H1B(0.118) H1C(0.118) H2A(0.085) H2B(0.085) H2C(0.085)
 H3A(0.088) H3B(0.088) H3C(0.088) H6(0.057) H8A(0.085) H8B(0.085) H8C(0.085)
 H9(0.051) H12A(0.047) H12B(0.047) H14(0.049) H16A(0.078) H16B(0.078)
 H16C(0.078) H17(0.049) H21A(0.075) H21B(0.075) H21C(0.075) H22A(0.072)
 H22B(0.072) H22C(0.072) H23A(0.071) H23B(0.071) H23C(0.071) H24A(0.069)
 H24B(0.069) H24C(0.069) H25A(0.076) H25B(0.076) H25C(0.076) H26A(0.067)
 H26B(0.067) H26C(0.067) H29(0.049) H31A(0.071) H31B(0.071) H31C(0.071)
 H32(0.047) H35A(0.044) H35B(0.044) H37(0.047) H39A(0.074) H39B(0.074)
 H39C(0.074) H40(0.049) H44A(0.126) H44B(0.126) H44C(0.126) H45A(0.09)
 H45B(0.09) H45C(0.09) H46A(0.117) H46B(0.117) H46C(0.117) H47A(0.065)
 H47B(0.065) H47C(0.065) H48A(0.08) H48B(0.08) H48C(0.08) H50A(0.071)
 H50B(0.071) H50C(0.071) H52(0.056) H54A(0.099) H54B(0.099) H54C(0.099)
 H55(0.056) H58A(0.047) H58B(0.047) H60(0.053) H62A(0.084) H62B(0.084)
 H62C(0.084) H63(0.053) H67A(0.077) H67B(0.077) H67C(0.077) H68A(0.078)
 H68B(0.078) H68C(0.078) H69A(0.073) H69B(0.073) H69C(0.073) H70A(0.067)
 H70B(0.067) H70C(0.067) H70D(0.067) H71A(0.095) H71B(0.095) H71C(0.072)
 H71D(0.072) H72A(0.221) H72B(0.221) H72C(0.084) H72D(0.084) H73A(0.063)
 H73B(0.063) H73C(0.063) H73D(0.063) H74A(0.059) H74B(0.059) H75A(0.078)
 H75B(0.078) H76A(0.073) H76B(0.073) H77A(0.053) H77B(0.053) H78A(0.057)
 H78B(0.057) H79A(0.063) H79B(0.063) H80A(0.057) H80B(0.057) H81A(0.057)
 H81B(0.057) H82(0.077) H83(0.071) H84(0.083) H85(0.084) H86(0.081) H88A(0.157)
 H88B(0.157) H88C(0.157) H90(0.111) H91(0.095) H92(0.098) H93(0.065) H94(0.082)
 H95A(0.219) H95B(0.219) H95C(0.219) H95D(0.119) H95E(0.119) H95F(0.119)
 H90A(0.146) H91A(0.127) H92A(0.098) H93A(0.103) H94A(0.1)
 Fixed X: H1A(-0.185575) H1B(-0.21286) H1C(-0.137662) H2A(0.050996)
 H2B(0.09751) H2C(-0.000524) H3A(-0.069036) H3B(0.05498) H3C(0.004897) H6(-
 0.235803) H8A(-0.321434) H8B(-0.353303) H8C(-0.371933) H9(-0.143404)
 H12A(0.115057) H12B(0.030254) H14(0.0081) H16A(0.10765) H16B(0.112043)
 H16C(0.00827) H17(0.302166) H21A(0.472366) H21B(0.574381) H21C(0.466313)
 H22A(0.460087) H22B(0.565489) H22C(0.454615) H23A(0.469954) H23B(0.571274)
 H23C(0.460861) H24A(0.546302) H24B(0.489213) H24C(0.584043) H25A(0.775745)
 H25B(0.809645) H25C(0.737417) H26A(0.600122) H26B(0.67014) H26C(0.543421)
 H29(0.82159) H31A(0.926182) H31B(0.903101) H31C(0.955805) H32(0.719717)
 H35A(0.458595) H35B(0.543737) H37(0.580483) H39A(0.569121) H39B(0.467174)
 H39C(0.558763) H40(0.303604) H44A(0.160415) H44B(0.055615) H44C(0.175576)
 H45A(0.148774) H45B(0.029916) H45C(0.120097) H46A(0.093828) H46B(0.002122)
 H46C(0.096994) H47A(-0.137215) H47B(-0.034683) H47C(-0.156107) H48A(-0.250953)
 H48B(-0.194421) H48C(-0.232809) H50A(0.02363) H50B(-0.034009) H50C(-0.100646)
 H52(-0.111227) H54A(-0.018787) H54B(0.042819) H54C(-0.081808) H55(0.183425)
 H58A(0.303968) H58B(0.293567) H60(0.379159) H62A(0.469856) H62B(0.559552)
 H62C(0.592464) H63(0.611394) H67A(0.649956) H67B(0.720938) H67C(0.737421)
 H68A(0.696959) H68B(0.697997) H68C(0.595711) H69A(0.463115) H69B(0.562082)
 H69C(0.47979) H70A(0.281574) H70B(0.403215) H70C(0.357849) H70D(0.394867)
 H71A(0.338422) H71B(0.414182) H71C(0.200977) H71D(0.290117) H72A(0.270027)
 H72B(0.18662) H72C(0.240589) H72D(0.124024) H73A(0.212113) H73B(0.132118)
 H73C(0.241462) H73D(0.135941) H74A(0.137999) H74B(0.261793) H75A(0.211337)
 H75B(0.32934) H76A(0.248578) H76B(0.128193) H77A(0.302746) H77B(0.172617)
 H78A(0.315451) H78B(0.189383) H79A(0.266617) H79B(0.196879) H80A(0.362563)
 H80B(0.433354) H81A(0.350661) H81B(0.45153) H82(0.150268) H83(0.331895)
 H84(0.389927) H85(0.261852) H86(0.080966) H88A(-0.058461) H88B(-0.055735)
 H88C(-0.014986) H90(0.826956) H91(0.649169) H92(0.531535) H93(0.591687)
 H94(0.769474) H95A(0.973802) H95B(0.961682) H95C(0.920084) H95D(0.68038)
 H95E(0.593405) H95F(0.714976) H90A(0.855895) H91A(0.92608) H92A(0.819525)
 H93A(0.642784) H94A(0.572597)
 Fixed Y: H1A(1.278085) H1B(1.23958) H1C(1.303908) H2A(1.250578) H2B(1.152654)
 H2C(1.227904) H3A(1.129396) H3B(1.093316) H3C(1.194687) H6(1.161189)
 H8A(1.050099) H8B(1.007077) H8C(1.112386) H9(0.908449) H12A(0.840599)
 H12B(0.807918) H14(0.886724) H16A(0.930095) H16B(0.827674) H16C(0.899038)
 H17(0.825828) H21A(0.83025) H21B(0.747466) H21C(0.730471) H22A(0.64374)
 H22B(0.665218) H22C(0.687808) H23A(0.843459) H23B(0.822839) H23C(0.903492)
 H24A(1.124601) H24B(1.052149) H24C(1.069339) H25A(1.024003) H25B(0.974602)
 H25C(1.078071) H26A(1.047925) H26B(0.943954) H26C(0.973988) H29(0.878791)
 H31A(0.751863) H31B(0.659073) H31C(0.703175) H32(0.668774) H35A(0.752747)
 H35B(0.666828) H37(0.694396) H39A(0.738492) H39B(0.712813) H39C(0.641099)
 H40(0.79416) H44A(0.9778) H44B(0.996946) H44C(0.98169) H45A(0.86952)
 H45B(0.881496) H45C(0.784384) H46A(0.773151) H46B(0.868762) H46C(0.855489)
 H47A(0.789327) H47B(0.784826) H47C(0.809532) H48A(0.698158) H48B(0.597513)
 H48C(0.677197) H50A(0.661168) H50B(0.584432) H50C(0.683344) H52(0.55738)
 H54A(0.400125) H54B(0.429901) H54C(0.486443) H55(0.482248) H58A(0.577265)
 H58B(0.63048) H60(0.412083) H62A(0.250791) H62B(0.205909) H62C(0.256201)
 H63(0.302249) H67A(0.300864) H67B(0.354342) H67C(0.333721) H68A(0.496064)
 H68B(0.507425) H68C(0.567538) H69A(0.519445) H69B(0.460456) H69C(0.415322)
 H70A(1.168587) H70B(1.096784) H70C(1.124222) H70D(1.093332) H71A(1.18647)
 H71B(1.083215) H71C(1.229931) H71D(1.234856) H72A(1.063083) H72B(1.155007)
 H72C(1.138222) H72D(1.177788) H73A(0.990115) H73B(1.082316) H73C(1.004273)
 H73D(1.046237) H74A(0.658891) H74B(0.660639) H75A(0.530051) H75B(0.507591)
 H76A(0.419661) H76B(0.493522) H77A(0.491413) H77B(0.535343) H78A(1.160507)
 H78B(1.161428) H79A(1.224528) H79B(1.157942) H80A(1.083105) H80B(1.113008)
 H81A(0.967623) H81B(0.980263) H82(0.401543) H83(0.356634) H84(0.254301)
 H85(0.1968) H86(0.242192) H88A(0.410881) H88B(0.309194) H88C(0.340648)
 H90(0.414421) H91(0.402353) H92(0.445702) H93(0.501119) H94(0.513188)
 H95A(0.435021) H95B(0.465566) H95C(0.538495) H95D(0.442404) H95E(0.532386)
 H95F(0.531225) H90A(0.492898) H91A(0.435024) H92A(0.378911) H93A(0.38067)
 H94A(0.438544)
 Fixed Z: H1A(0.226903) H1B(0.17764) H1C(0.152364) H2A(0.181124) H2B(0.227477)
 H2C(0.255196) H3A(0.12737) H3B(0.143129) H3C(0.102778) H6(0.279123)
 H8A(0.422042) H8B(0.377451) H8C(0.357233) H9(0.389588) H12A(0.303739)
 H12B(0.363091) H14(0.455883) H16A(0.562997) H16B(0.593346) H16C(0.559286)
 H17(0.51291) H21A(0.479156) H21B(0.463569) H21C(0.509618) H22A(0.440363)
 H22B(0.393728) H22C(0.364998) H23A(0.316143) H23B(0.352884) H23C(0.361636)
 H24A(0.135717) H24B(0.141292) H24C(0.08312) H25A(0.102606) H25B(0.173312)
 H25C(0.155968) H26A(0.247066) H26B(0.265315) H26C(0.255824) H29(0.122099)
 H31A(0.061926) H31B(0.100008) H31C(0.133573) H32(0.149169) H35A(0.227511)
 H35B(0.205949) H37(0.080944) H39A(-0.049792) H39B(-0.056404) H39C(-0.012723)
 H40(-0.001787) H44A(0.098377) H44B(0.065052) H44C(0.024002) H45A(-0.009678)
 H45B(0.032519) H45C(0.040924) H46A(0.159857) H46B(0.141154) H46C(0.180454)
 H47A(0.246353) H47B(0.275611) H47C(0.314412) H48A(0.363217) H48B(0.357657)
 H48C(0.295499) H50A(0.377413) H50B(0.405392) H50C(0.412644) H52(0.269404)
 H54A(0.228153) H54B(0.157225) H54C(0.17666) H55(0.163877) H58A(0.139932)
 H58B(0.19023) H60(0.172413) H62A(0.198569) H62B(0.247427) H62C(0.17441)
 H63(0.289939) H67A(0.378886) H67B(0.389007) H67C(0.321327) H68A(0.262301)
 H68B(0.330838) H68C(0.291867) H69A(0.383954) H69B(0.425728) H69C(0.417301)
 H70A(0.238483) H70B(0.236737) H70C(0.216781) H70D(0.286508) H71A(0.320217)
 H71B(0.340003) H71C(0.244697) H71D(0.282097) H72A(0.413303) H72B(0.37677)
 H72C(0.376078) H72D(0.350066) H73A(0.372148) H73B(0.333493) H73C(0.380237)
 H73D(0.341625) H74A(0.47153) H74B(0.465077) H75A(0.547628) H75B(0.503428)
 H76A(0.481636) H76B(0.484059) H77A(0.381049) H77B(0.376773) H78A(0.112765)
 H78B(0.12476) H79A(0.010465) H79B(0.020705) H80A(-0.030142) H80B(0.003548)
 H81A(0.054394) H81B(0.075347) H82(0.318263) H83(0.334324) H84(0.428923)
 H85(0.508474) H86(0.491782) H88A(0.388548) H88B(0.421463) H88C(0.346245) H90(-
 0.044657) H91(-0.020266) H92(0.068476) H93(0.132828) H94(0.108439) H95A(-
 0.016773) H95B(0.046367) H95C(-0.017921) H95D(0.172191) H95E(0.137213)
 H95F(0.138627) H90A(0.060927) H91A(-0.028519) H92A(-0.064566) H93A(-0.011168)
 H94A(0.078279)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.29186(2) 0.93578(2) 0.22581(2) 0.03511(7) Uani 1 1 d . . . . .
Dy2 Dy 0.27524(2) 0.70163(2) 0.28564(2) 0.03464(7) Uani 1 1 d . . . . .
O1 O 0.1148(2) 0.99604(19) 0.24482(13) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.4686(2) 0.90642(18) 0.19865(13) 0.0374(6) Uani 1 1 d . . . . .
O3 O 0.3008(2) 1.04013(19) 0.12089(14) 0.0432(7) Uani 1 1 d . . . . .
O4 O 0.2827(3) 1.0405(2) 0.28234(15) 0.0472(7) Uani 1 1 d . . . . .
O5 O 0.3019(2) 0.81122(18) 0.31658(12) 0.0356(6) Uani 1 1 d . . . . .
O6 O 0.2768(2) 0.82281(18) 0.19480(12) 0.0363(6) Uani 1 1 d . . . . .
O7 O 0.1420(2) 0.67013(18) 0.27450(13) 0.0384(6) Uani 1 1 d . . . . .
O8 O 0.4059(2) 0.58440(18) 0.27740(13) 0.0386(6) Uani 1 1 d . . . . .
O9 O 0.2391(2) 0.61651(19) 0.39576(13) 0.0426(7) Uani 1 1 d . . . . .
C1 C -0.1567(5) 1.2564(4) 0.1883(3) 0.0789(18) Uani 1 1 d . . . . .
H1A H -0.185575 1.278085 0.226903 0.118 Uiso 1 1 calc R U . . .
H1B H -0.212860 1.239580 0.177640 0.118 Uiso 1 1 calc R U . . .
H1C H -0.137662 1.303908 0.152364 0.118 Uiso 1 1 calc R U . . .
C2 C 0.0313(4) 1.2041(3) 0.2177(3) 0.0569(12) Uani 1 1 d . . . . .
H2A H 0.050996 1.250578 0.181124 0.085 Uiso 1 1 calc R U . . .
H2B H 0.097510 1.152654 0.227477 0.085 Uiso 1 1 calc R U . . .
H2C H -0.000524 1.227904 0.255196 0.085 Uiso 1 1 calc R U . . .
C3 C -0.0118(4) 1.1453(4) 0.1378(2) 0.0585(12) Uani 1 1 d . . . . .
H3A H -0.069036 1.129396 0.127370 0.088 Uiso 1 1 calc R U . . .
H3B H 0.054980 1.093316 0.143129 0.088 Uiso 1 1 calc R U . . .
H3C H 0.004897 1.194687 0.102778 0.088 Uiso 1 1 calc R U . . .
C4 C -0.0531(4) 1.1744(3) 0.2007(2) 0.0549(12) Uani 1 1 d . . . . .
C5 C -0.0750(4) 1.0958(3) 0.2557(2) 0.0462(10) Uani 1 1 d . . . . .
C6 C -0.1802(4) 1.1052(3) 0.2906(2) 0.0479(10) Uani 1 1 d . . . . .
H6 H -0.235803 1.161189 0.279123 0.057 Uiso 1 1 calc R U . . .
C7 C -0.2091(3) 1.0381(3) 0.3408(2) 0.0448(10) Uani 1 1 d . . . . .
C8 C -0.3241(4) 1.0532(4) 0.3776(2) 0.0564(12) Uani 1 1 d . . . . .
H8A H -0.321434 1.050099 0.422042 0.085 Uiso 1 1 calc R U . . .
H8B H -0.353303 1.007077 0.377451 0.085 Uiso 1 1 calc R U . . .
H8C H -0.371933 1.112386 0.357233 0.085 Uiso 1 1 calc R U . . .
C9 C -0.1266(3) 0.9566(3) 0.3562(2) 0.0427(9) Uani 1 1 d . . . . .
H9 H -0.143404 0.908449 0.389588 0.051 Uiso 1 1 calc R U . . .
C10 C -0.0201(3) 0.9440(3) 0.32384(19) 0.0391(9) Uani 1 1 d . . . . .
C11 C 0.0086(3) 1.0126(3) 0.2736(2) 0.0418(9) Uani 1 1 d . . . . .
C12 C 0.0668(3) 0.8546(3) 0.3430(2) 0.0391(9) Uani 1 1 d . . . . .
H12A H 0.115057 0.840599 0.303739 0.047 Uiso 1 1 calc R U . . .
H12B H 0.030254 0.807918 0.363091 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1385(3) 0.8503(3) 0.38958(19) 0.0378(9) Uani 1 1 d . . . . .
C14 C 0.0863(4) 0.8687(3) 0.44775(19) 0.0409(9) Uani 1 1 d . . . . .
H14 H 0.008100 0.886724 0.455883 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1453(4) 0.8615(3) 0.4945(2) 0.0424(10) Uani 1 1 d . . . . .
C16 C 0.0883(4) 0.8813(3) 0.5582(2) 0.0522(11) Uani 1 1 d . . . . .
H16A H 0.107650 0.930095 0.562997 0.078 Uiso 1 1 calc R U . . .
H16B H 0.112043 0.827674 0.593346 0.078 Uiso 1 1 calc R U . . .
H16C H 0.008270 0.899038 0.559286 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2605(4) 0.8327(3) 0.48102(19) 0.0405(9) Uani 1 1 d . . . . .
H17 H 0.302166 0.825828 0.512910 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3174(3) 0.8136(3) 0.42316(19) 0.0386(9) Uani 1 1 d . . . . .
C19 C 0.2534(3) 0.8254(3) 0.37555(19) 0.0371(9) Uani 1 1 d . . . . .
C20 C 0.4442(3) 0.7793(3) 0.41292(19) 0.0401(9) Uani 1 1 d . . . . .
C21 C 0.4938(4) 0.7711(3) 0.4717(2) 0.0498(11) Uani 1 1 d . . . . .
H21A H 0.472366 0.830250 0.479156 0.075 Uiso 1 1 calc R U . . .
H21B H 0.574381 0.747466 0.463569 0.075 Uiso 1 1 calc R U . . .
H21C H 0.466313 0.730471 0.509618 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4848(4) 0.6855(3) 0.4020(2) 0.0479(10) Uani 1 1 d . . . . .
H22A H 0.460087 0.643740 0.440363 0.072 Uiso 1 1 calc R U . . .
H22B H 0.565489 0.665218 0.393728 0.072 Uiso 1 1 calc R U . . .
H22C H 0.454615 0.687808 0.364998 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4907(4) 0.8430(3) 0.3558(2) 0.0477(10) Uani 1 1 d . . . . .
H23A H 0.469954 0.843459 0.316143 0.071 Uiso 1 1 calc R U . . .
H23B H 0.571274 0.822839 0.352884 0.071 Uiso 1 1 calc R U . . .
H23C H 0.460861 0.903492 0.361636 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5584(4) 1.0666(3) 0.1287(2) 0.0458(10) Uani 1 1 d . . . . .
H24A H 0.546302 1.124601 0.135717 0.069 Uiso 1 1 calc R U . . .
H24B H 0.489213 1.052149 0.141292 0.069 Uiso 1 1 calc R U . . .
H24C H 0.584043 1.069339 0.083120 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7517(4) 1.0199(3) 0.1485(2) 0.0506(11) Uani 1 1 d . . . . .
H25A H 0.775745 1.024003 0.102606 0.076 Uiso 1 1 calc R U . . .
H25B H 0.809645 0.974602 0.173312 0.076 Uiso 1 1 calc R U . . .
H25C H 0.737417 1.078071 0.155968 0.076 Uiso 1 1 calc R U . . .
C26 C 0.6119(4) 0.9895(3) 0.2408(2) 0.0446(10) Uani 1 1 d . . . . .
H26A H 0.600122 1.047925 0.247066 0.067 Uiso 1 1 calc R U . . .
H26B H 0.670140 0.943954 0.265315 0.067 Uiso 1 1 calc R U . . .
H26C H 0.543421 0.973988 0.255824 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6461(3) 0.9936(3) 0.1695(2) 0.0414(9) Uani 1 1 d . . . . .
C28 C 0.6612(3) 0.9017(3) 0.16039(18) 0.0379(9) Uani 1 1 d . . . . .
C29 C 0.7646(3) 0.8520(3) 0.13593(19) 0.0405(9) Uani 1 1 d . . . . .
H29 H 0.821590 0.878791 0.122099 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7897(3) 0.7660(3) 0.13044(19) 0.0410(9) Uani 1 1 d . . . . .
C31 C 0.9037(3) 0.7156(3) 0.1042(2) 0.0472(10) Uani 1 1 d . . . . .
H31A H 0.926182 0.751863 0.061926 0.071 Uiso 1 1 calc R U . . .
H31B H 0.903101 0.659073 0.100008 0.071 Uiso 1 1 calc R U . . .
H31C H 0.955805 0.703175 0.133573 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7049(3) 0.7284(3) 0.15062(19) 0.0389(9) Uani 1 1 d . . . . .
H32 H 0.719717 0.668774 0.149169 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5993(3) 0.7754(3) 0.17280(18) 0.0362(8) Uani 1 1 d . . . . .
C34 C 0.5737(3) 0.8629(3) 0.17793(18) 0.0370(9) Uani 1 1 d . . . . .
C35 C 0.5101(3) 0.7325(3) 0.19109(18) 0.0369(9) Uani 1 1 d . . . . .
H35A H 0.458595 0.752747 0.227511 0.044 Uiso 1 1 calc R U . . .
H35B H 0.543737 0.666828 0.205949 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4446(3) 0.7541(3) 0.13602(18) 0.0352(8) Uani 1 1 d . . . . .
C37 C 0.5035(3) 0.7246(3) 0.08219(19) 0.0394(9) Uani 1 1 d . . . . .
H37 H 0.580483 0.694396 0.080944 0.047 Uiso 1 1 calc R U . . .
C38 C 0.4518(3) 0.7386(3) 0.03036(19) 0.0400(9) Uani 1 1 d . . . . .
C39 C 0.5175(4) 0.7048(3) -0.0272(2) 0.0495(11) Uani 1 1 d . . . . .
H39A H 0.569121 0.738492 -0.049792 0.074 Uiso 1 1 calc R U . . .
H39B H 0.467174 0.712813 -0.056404 0.074 Uiso 1 1 calc R U . . .
H39C H 0.558763 0.641099 -0.012723 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3392(4) 0.7834(3) 0.03386(19) 0.0409(9) Uani 1 1 d . . . . .
H40 H 0.303604 0.794160 -0.001787 0.049 Uiso 1 1 calc R U . . .
C41 C 0.2752(3) 0.8137(3) 0.08700(19) 0.0368(9) Uani 1 1 d . . . . .
C42 C 0.3313(3) 0.7975(3) 0.13937(18) 0.0350(8) Uani 1 1 d . . . . .
C43 C 0.1517(3) 0.8637(3) 0.0846(2) 0.0411(9) Uani 1 1 d . . . . .
C44 C 0.1343(5) 0.9640(4) 0.0664(4) 0.084(2) Uani 1 1 d . . . . .
H44A H 0.160415 0.977800 0.098377 0.126 Uiso 1 1 calc R U . . .
H44B H 0.055615 0.996946 0.065052 0.126 Uiso 1 1 calc R U . . .
H44C H 0.175576 0.981690 0.024002 0.126 Uiso 1 1 calc R U . . .
C45 C 0.1088(4) 0.8484(4) 0.0324(2) 0.0603(13) Uani 1 1 d . . . . .
H45A H 0.148774 0.869520 -0.009678 0.090 Uiso 1 1 calc R U . . .
H45B H 0.029916 0.881496 0.032519 0.090 Uiso 1 1 calc R U . . .
H45C H 0.120097 0.784384 0.040924 0.090 Uiso 1 1 calc R U . . .
C46 C 0.0798(4) 0.8380(5) 0.1470(2) 0.0783(19) Uani 1 1 d . . . . .
H46A H 0.093828 0.773151 0.159857 0.117 Uiso 1 1 calc R U . . .
H46B H 0.002122 0.868762 0.141154 0.117 Uiso 1 1 calc R U . . .
H46C H 0.096994 0.855489 0.180454 0.117 Uiso 1 1 calc R U . . .
C47 C -0.1056(3) 0.7734(3) 0.2860(2) 0.0431(9) Uani 1 1 d . . . . .
H47A H -0.137215 0.789327 0.246353 0.065 Uiso 1 1 calc R U . . .
H47B H -0.034683 0.784826 0.275611 0.065 Uiso 1 1 calc R U . . .
H47C H -0.156107 0.809532 0.314412 0.065 Uiso 1 1 calc R U . . .
C48 C -0.2018(4) 0.6605(3) 0.3355(2) 0.0534(11) Uani 1 1 d . . . . .
H48A H -0.250953 0.698158 0.363217 0.080 Uiso 1 1 calc R U . . .
H48B H -0.194421 0.597513 0.357657 0.080 Uiso 1 1 calc R U . . .
H48C H -0.232809 0.677197 0.295499 0.080 Uiso 1 1 calc R U . . .
C49 C -0.0883(3) 0.6737(3) 0.3200(2) 0.0413(9) Uani 1 1 d . . . . .
C50 C -0.0460(4) 0.6484(3) 0.3847(2) 0.0470(10) Uani 1 1 d . . . . .
H50A H 0.023630 0.661168 0.377413 0.071 Uiso 1 1 calc R U . . .
H50B H -0.034009 0.584432 0.405392 0.071 Uiso 1 1 calc R U . . .
H50C H -0.100646 0.683344 0.412644 0.071 Uiso 1 1 calc R U . . .
C51 C -0.0060(3) 0.6160(3) 0.2767(2) 0.0400(9) Uani 1 1 d . . . . .
C52 C -0.0384(4) 0.5605(3) 0.2552(2) 0.0465(10) Uani 1 1 d . . . . .
H52 H -0.111227 0.557380 0.269404 0.056 Uiso 1 1 calc R U . . .
C53 C 0.0303(4) 0.5093(3) 0.2140(2) 0.0486(10) Uani 1 1 d . . . . .
C54 C -0.0104(4) 0.4514(4) 0.1921(3) 0.0659(14) Uani 1 1 d . . . . .
H54A H -0.018787 0.400125 0.228153 0.099 Uiso 1 1 calc R U . . .
H54B H 0.042819 0.429901 0.157225 0.099 Uiso 1 1 calc R U . . .
H54C H -0.081808 0.486443 0.176660 0.099 Uiso 1 1 calc R U . . .
C55 C 0.1361(4) 0.5154(3) 0.1929(2) 0.0466(10) Uani 1 1 d . . . . .
H55 H 0.183425 0.482248 0.163877 0.056 Uiso 1 1 calc R U . . .
C56 C 0.1751(3) 0.5682(3) 0.2127(2) 0.0400(9) Uani 1 1 d . . . . .
C57 C 0.1033(3) 0.6187(3) 0.25561(19) 0.0382(9) Uani 1 1 d . . . . .
C58 C 0.2904(3) 0.5740(3) 0.18629(19) 0.0388(9) Uani 1 1 d . . . . .
H58A H 0.303968 0.577265 0.139932 0.047 Uiso 1 1 calc R U . . .
H58B H 0.293567 0.630480 0.190230 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3826(3) 0.4972(3) 0.21862(19) 0.0389(9) Uani 1 1 d . . . . .
C60 C 0.4156(4) 0.4166(3) 0.2027(2) 0.0445(10) Uani 1 1 d . . . . .
H60 H 0.379159 0.412083 0.172413 0.053 Uiso 1 1 calc R U . . .
C61 C 0.4994(4) 0.3427(3) 0.2291(2) 0.0447(10) Uani 1 1 d . . . . .
C62 C 0.5333(4) 0.2564(3) 0.2108(2) 0.0562(12) Uani 1 1 d . . . . .
H62A H 0.469856 0.250791 0.198569 0.084 Uiso 1 1 calc R U . . .
H62B H 0.559552 0.205909 0.247427 0.084 Uiso 1 1 calc R U . . .
H62C H 0.592464 0.256201 0.174410 0.084 Uiso 1 1 calc R U . . .
C63 C 0.5533(4) 0.3523(3) 0.2717(2) 0.0444(10) Uani 1 1 d . . . . .
H63 H 0.611394 0.302249 0.289939 0.053 Uiso 1 1 calc R U . . .
C64 C 0.5267(3) 0.4316(3) 0.28931(19) 0.0386(9) Uani 1 1 d . . . . .
C65 C 0.4387(3) 0.5055(3) 0.26234(19) 0.0390(9) Uani 1 1 d . . . . .
C66 C 0.5940(4) 0.4371(3) 0.3350(2) 0.0441(10) Uani 1 1 d . . . . .
C67 C 0.6837(4) 0.3485(3) 0.3581(2) 0.0516(11) Uani 1 1 d . . . . .
H67A H 0.649956 0.300864 0.378886 0.077 Uiso 1 1 calc R U . . .
H67B H 0.720938 0.354342 0.389007 0.077 Uiso 1 1 calc R U . . .
H67C H 0.737421 0.333721 0.321327 0.077 Uiso 1 1 calc R U . . .
C68 C 0.6513(4) 0.5084(3) 0.3020(2) 0.0519(11) Uani 1 1 d . . . . .
H68A H 0.696959 0.496064 0.262301 0.078 Uiso 1 1 calc R U . . .
H68B H 0.697997 0.507425 0.330838 0.078 Uiso 1 1 calc R U . . .
H68C H 0.595711 0.567538 0.291867 0.078 Uiso 1 1 calc R U . . .
C69 C 0.5177(4) 0.4602(3) 0.3961(2) 0.0485(10) Uani 1 1 d . . . . .
H69A H 0.463115 0.519445 0.383954 0.073 Uiso 1 1 calc R U . . .
H69B H 0.562082 0.460456 0.425728 0.073 Uiso 1 1 calc R U . . .
H69C H 0.479790 0.415322 0.417301 0.073 Uiso 1 1 calc R U . . .
C70 C 0.3307(4) 1.1127(3) 0.2634(3) 0.0560(12) Uani 1 1 d D . . . .
H70A H 0.281574 1.168587 0.238483 0.067 Uiso 0.827(10) 1 calc R U P A 1
H70B H 0.403215 1.096784 0.236737 0.067 Uiso 0.827(10) 1 calc R U P A 1
H70C H 0.357849 1.124222 0.216781 0.067 Uiso 0.173(10) 1 calc R U P A 2
H70D H 0.394867 1.093332 0.286508 0.067 Uiso 0.173(10) 1 calc R U P A 2
C71 C 0.3431(7) 1.1241(5) 0.3251(4) 0.079(2) Uani 0.827(10) 1 d D U P A 1
H71A H 0.338422 1.186470 0.320217 0.095 Uiso 0.827(10) 1 calc R U P A 1
H71B H 0.414182 1.083215 0.340003 0.095 Uiso 0.827(10) 1 calc R U P A 1
C71A C 0.254(2) 1.1959(15) 0.2764(14) 0.060(6) Uani 0.173(10) 1 d D U P A 2
H71C H 0.200977 1.229931 0.244697 0.072 Uiso 0.173(10) 1 calc R U P A 2
H71D H 0.290117 1.234856 0.282097 0.072 Uiso 0.173(10) 1 calc R U P A 2
C72 C 0.2468(15) 1.1001(13) 0.3709(7) 0.184(10) Uani 0.827(10) 1 d . . P A 1
H72A H 0.270027 1.063083 0.413303 0.221 Uiso 0.827(10) 1 calc R U P A 1
H72B H 0.186620 1.155007 0.376770 0.221 Uiso 0.827(10) 1 calc R U P A 1
C72A C 0.202(4) 1.143(3) 0.3411(19) 0.070(11) Uani 0.173(10) 1 d . . P A 2
H72C H 0.240589 1.138222 0.376078 0.084 Uiso 0.173(10) 1 calc R U P A 2
H72D H 0.124024 1.177788 0.350066 0.084 Uiso 0.173(10) 1 calc R U P A 2
C73 C 0.2091(4) 1.0498(3) 0.3424(2) 0.0524(11) Uani 1 1 d . . . . .
H73A H 0.212113 0.990115 0.372148 0.063 Uiso 0.827(10) 1 calc R U P A 1
H73B H 0.132118 1.082316 0.333493 0.063 Uiso 0.827(10) 1 calc R U P A 1
H73C H 0.241462 1.004273 0.380237 0.063 Uiso 0.173(10) 1 calc R U P A 2
H73D H 0.135941 1.046237 0.341625 0.063 Uiso 0.173(10) 1 calc R U P A 2
C74 C 0.2169(4) 0.6270(3) 0.4607(2) 0.0495(11) Uani 1 1 d . . . . .
H74A H 0.137999 0.658891 0.471530 0.059 Uiso 1 1 calc R U . . .
H74B H 0.261793 0.660639 0.465077 0.059 Uiso 1 1 calc R U . . .
C75 C 0.2486(5) 0.5329(4) 0.5030(2) 0.0653(14) Uani 1 1 d . . . . .
H75A H 0.211337 0.530051 0.547628 0.078 Uiso 1 1 calc R U . . .
H75B H 0.329340 0.507591 0.503428 0.078 Uiso 1 1 calc R U . . .
C76 C 0.2081(5) 0.4846(4) 0.4709(2) 0.0608(13) Uani 1 1 d . . . . .
H76A H 0.248578 0.419661 0.481636 0.073 Uiso 1 1 calc R U . . .
H76B H 0.128193 0.493522 0.484059 0.073 Uiso 1 1 calc R U . . .
C77 C 0.2323(4) 0.5282(3) 0.4000(2) 0.0443(10) Uani 1 1 d . . . . .
H77A H 0.302746 0.491413 0.381049 0.053 Uiso 1 1 calc R U . . .
H77B H 0.172617 0.535343 0.376773 0.053 Uiso 1 1 calc R U . . .
C78 C 0.2640(4) 1.1375(3) 0.1025(2) 0.0477(10) Uani 1 1 d . . . . .
H78A H 0.315451 1.160507 0.112765 0.057 Uiso 1 1 calc R U . . .
H78B H 0.189383 1.161428 0.124760 0.057 Uiso 1 1 calc R U . . .
C79 C 0.2632(4) 1.1629(3) 0.0310(2) 0.0527(11) Uani 1 1 d . . . . .
H79A H 0.266617 1.224528 0.010465 0.063 Uiso 1 1 calc R U . . .
H79B H 0.196879 1.157942 0.020705 0.063 Uiso 1 1 calc R U . . .
C80 C 0.3680(4) 1.0935(3) 0.0102(2) 0.0478(10) Uani 1 1 d . . . . .
H80A H 0.362563 1.083105 -0.030142 0.057 Uiso 1 1 calc R U . . .
H80B H 0.433354 1.113008 0.003548 0.057 Uiso 1 1 calc R U . . .
C81 C 0.3749(4) 1.0102(3) 0.0653(2) 0.0473(10) Uani 1 1 d . . . . .
H81A H 0.350661 0.967623 0.054394 0.057 Uiso 1 1 calc R U . . .
H81B H 0.451530 0.980263 0.075347 0.057 Uiso 1 1 calc R U . . .
C82 C 0.1733(5) 0.3590(4) 0.3571(3) 0.0640(14) Uani 1 1 d . . . . .
H82 H 0.150268 0.401543 0.318263 0.077 Uiso 1 1 calc R U . . .
C83 C 0.2808(5) 0.3328(3) 0.3666(2) 0.0590(13) Uani 1 1 d . . . . .
H83 H 0.331895 0.356634 0.334324 0.071 Uiso 1 1 calc R U . . .
C84 C 0.3151(5) 0.2727(4) 0.4223(3) 0.0689(15) Uani 1 1 d . . . . .
H84 H 0.389927 0.254301 0.428923 0.083 Uiso 1 1 calc R U . . .
C85 C 0.2391(5) 0.2386(4) 0.4694(3) 0.0697(15) Uani 1 1 d . . . . .
H85 H 0.261852 0.196800 0.508474 0.084 Uiso 1 1 calc R U . . .
C86 C 0.1324(5) 0.2652(4) 0.4593(3) 0.0675(15) Uani 1 1 d . . . . .
H86 H 0.080966 0.242192 0.491782 0.081 Uiso 1 1 calc R U . . .
C87 C 0.0975(5) 0.3248(4) 0.4027(3) 0.0685(15) Uani 1 1 d . . . . .
C88 C -0.0180(5) 0.3485(5) 0.3885(4) 0.104(3) Uani 1 1 d . . . . .
H88A H -0.058461 0.410881 0.388548 0.157 Uiso 1 1 calc R U . . .
H88B H -0.055735 0.309194 0.421463 0.157 Uiso 1 1 calc R U . . .
H88C H -0.014986 0.340648 0.346245 0.157 Uiso 1 1 calc R U . . .
C89 C 0.8149(6) 0.4649(8) 0.0296(5) 0.063(3) Uani 0.5 1 d G . P B 1
C90 C 0.7792(9) 0.4320(9) -0.0086(5) 0.093(5) Uani 0.5 1 d G . P B 1
H90 H 0.826956 0.414421 -0.044657 0.111 Uiso 0.5 1 calc R U P B 1
C91 C 0.6736(11) 0.4249(12) 0.0059(6) 0.079(4) Uani 0.5 1 d G . P B 1
H91 H 0.649169 0.402353 -0.020266 0.095 Uiso 0.5 1 calc R U P B 1
C92 C 0.6037(8) 0.4506(10) 0.0586(6) 0.082(5) Uani 0.5 1 d G . P B 1
H92 H 0.531535 0.445702 0.068476 0.098 Uiso 0.5 1 calc R U P B 1
C93 C 0.6394(6) 0.4835(7) 0.0968(4) 0.055(3) Uani 0.5 1 d G . P B 1
H93 H 0.591687 0.501119 0.132828 0.065 Uiso 0.5 1 calc R U P B 1
C94 C 0.7451(6) 0.4907(7) 0.0823(4) 0.068(3) Uani 0.5 1 d G . P B 1
H94 H 0.769474 0.513188 0.108439 0.082 Uiso 0.5 1 calc R U P B 1
C95 C 0.9275(12) 0.4771(17) 0.0085(9) 0.146(9) Uani 0.5 1 d . . P B 1
H95A H 0.973802 0.435021 -0.016773 0.219 Uiso 0.5 1 calc R U P B 1
H95B H 0.961682 0.465566 0.046367 0.219 Uiso 0.5 1 calc R U P B 1
H95C H 0.920084 0.538495 -0.017921 0.219 Uiso 0.5 1 calc R U P B 1
C95A C 0.6714(11) 0.4962(8) 0.1359(6) 0.080(3) Uani 0.5 1 d . . P C 2
H95D H 0.680380 0.442404 0.172191 0.119 Uiso 0.5 1 calc R U P C 2
H95E H 0.593405 0.532386 0.137213 0.119 Uiso 0.5 1 calc R U P C 2
H95F H 0.714976 0.531225 0.138627 0.119 Uiso 0.5 1 calc R U P C 2
C89A C 0.7076(9) 0.4712(7) 0.0780(5) 0.067(3) Uani 0.5 1 d G . P C 2
C90A C 0.8126(10) 0.4701(10) 0.0463(6) 0.122(8) Uani 0.5 1 d G . P C 2
H90A H 0.855895 0.492898 0.060927 0.146 Uiso 0.5 1 calc R U P C 2
C91A C 0.8543(8) 0.4357(9) -0.0068(5) 0.106(5) Uani 0.5 1 d G . P C 2
H91A H 0.926080 0.435024 -0.028519 0.127 Uiso 0.5 1 calc R U P C 2
C92A C 0.7910(9) 0.4024(9) -0.0283(5) 0.081(4) Uani 0.5 1 d G . P C 2
H92A H 0.819525 0.378911 -0.064566 0.098 Uiso 0.5 1 calc R U P C 2
C93A C 0.6860(10) 0.4035(12) 0.0035(7) 0.086(5) Uani 0.5 1 d G . P C 2
H93A H 0.642784 0.380670 -0.011168 0.103 Uiso 0.5 1 calc R U P C 2
C94A C 0.6444(8) 0.4378(10) 0.0566(6) 0.083(4) Uani 0.5 1 d G . P C 2
H94A H 0.572597 0.438544 0.078279 0.100 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.170(3) . ?
Dy1 O2 2.168(3) . ?
Dy1 O3 2.414(3) . ?
Dy1 O4 2.422(3) . ?
Dy1 O5 2.360(3) . ?
Dy1 O6 2.293(3) . ?
Dy2 O5 2.312(3) . ?
Dy2 O6 2.342(3) . ?
Dy2 O7 2.092(3) . ?
Dy2 O8 2.105(3) . ?
Dy2 O9 2.426(3) . ?
O1 C11 1.360(5) . ?
O2 C34 1.353(5) . ?
O3 C78 1.455(5) . ?
O3 C81 1.484(5) . ?
O4 C70 1.457(5) . ?
O4 C73 1.467(5) . ?
O5 C19 1.370(5) . ?
O6 C42 1.382(5) . ?
O7 C57 1.352(5) . ?
O8 C65 1.354(5) . ?
O9 C74 1.458(5) . ?
O9 C77 1.479(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.539(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.531(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.544(7) . ?
C4 C5 1.532(7) . ?
C5 C6 1.397(6) . ?
C5 C11 1.421(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(6) . ?
C7 C8 1.513(6) . ?
C7 C9 1.389(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 C11 1.404(6) . ?
C10 C12 1.508(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(5) . ?
C13 C14 1.386(6) . ?
C13 C19 1.399(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 C16 1.516(6) . ?
C15 C17 1.400(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.398(6) . ?
C18 C19 1.426(5) . ?
C18 C20 1.539(6) . ?
C20 C21 1.541(5) . ?
C20 C22 1.538(6) . ?
C20 C23 1.527(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.542(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.532(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.528(6) . ?
C27 C28 1.546(6) . ?
C28 C29 1.397(6) . ?
C28 C34 1.436(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 C31 1.509(6) . ?
C30 C32 1.389(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 C34 1.410(6) . ?
C33 C35 1.499(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.535(5) . ?
C36 C37 1.393(6) . ?
C36 C42 1.394(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
C38 C39 1.515(6) . ?
C38 C40 1.389(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.403(6) . ?
C41 C42 1.426(5) . ?
C41 C43 1.535(6) . ?
C43 C44 1.526(7) . ?
C43 C45 1.531(6) . ?
C43 C46 1.511(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C49 1.536(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.532(6) . ?
C49 C50 1.539(6) . ?
C49 C51 1.541(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.395(6) . ?
C51 C57 1.415(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(6) . ?
C53 C54 1.508(6) . ?
C53 C55 1.388(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.386(6) . ?
C56 C57 1.425(6) . ?
C56 C58 1.518(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.515(6) . ?
C59 C60 1.390(6) . ?
C59 C65 1.419(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(6) . ?
C61 C62 1.506(6) . ?
C61 C63 1.388(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.400(6) . ?
C64 C65 1.420(6) . ?
C64 C66 1.541(6) . ?
C66 C67 1.532(6) . ?
C66 C68 1.529(6) . ?
C66 C69 1.555(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 C71 1.499(8) . ?
C70 C71A 1.459(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.514(13) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C71A C72A 1.56(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.468(12) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73 1.52(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.502(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.523(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.514(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.506(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.528(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.510(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82 0.9500 . ?
C82 C83 1.367(8) . ?
C82 C87 1.380(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.363(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.396(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.358(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.377(8) . ?
C87 C88 1.508(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C89 C95 1.510(15) . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C95A C89A 1.405(15) . ?
C89A C90A 1.3900 . ?
C89A C94A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C94A 1.3900 . ?
C94A H94A 0.9500 . ?

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
O1 Dy1 O3 91.95(11) . . ?
O1 Dy1 O4 79.25(11) . . ?
O1 Dy1 O5 94.99(11) . . ?
O1 Dy1 O6 93.60(10) . . ?
O2 Dy1 O1 167.16(10) . . ?
O2 Dy1 O3 78.84(11) . . ?
O2 Dy1 O4 92.40(10) . . ?
O2 Dy1 O5 95.64(10) . . ?
O2 Dy1 O6 96.49(10) . . ?
O3 Dy1 O4 94.22(10) . . ?
O5 Dy1 O3 168.16(9) . . ?
O5 Dy1 O4 96.48(10) . . ?
O6 Dy1 O3 97.85(10) . . ?
O6 Dy1 O4 166.19(10) . . ?
O6 Dy1 O5 72.19(9) . . ?
O5 Dy2 O6 72.17(9) . . ?
O5 Dy2 O9 93.03(9) . . ?
O6 Dy2 O9 160.96(10) . . ?
O7 Dy2 O5 137.42(10) . . ?
O7 Dy2 O6 100.24(10) . . ?
O7 Dy2 O8 101.12(11) . . ?
O7 Dy2 O9 82.38(10) . . ?
O8 Dy2 O5 120.64(10) . . ?
O8 Dy2 O6 113.10(10) . . ?
O8 Dy2 O9 84.54(11) . . ?
C11 O1 Dy1 162.2(3) . . ?
C34 O2 Dy1 159.4(2) . . ?
C78 O3 Dy1 130.0(2) . . ?
C78 O3 C81 107.6(3) . . ?
C81 O3 Dy1 120.7(2) . . ?
C70 O4 Dy1 130.8(3) . . ?
C70 O4 C73 105.6(3) . . ?
C73 O4 Dy1 123.1(3) . . ?
Dy2 O5 Dy1 107.08(10) . . ?
C19 O5 Dy1 118.9(2) . . ?
C19 O5 Dy2 119.6(2) . . ?
Dy1 O6 Dy2 108.35(10) . . ?
C42 O6 Dy1 125.4(2) . . ?
C42 O6 Dy2 113.5(2) . . ?
C57 O7 Dy2 149.7(3) . . ?
C65 O8 Dy2 146.4(3) . . ?
C74 O9 Dy2 139.2(2) . . ?
C74 O9 C77 108.3(3) . . ?
C77 O9 Dy2 112.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C3 106.4(4) . . ?
C2 C4 C1 107.4(4) . . ?
C2 C4 C3 111.7(4) . . ?
C2 C4 C5 108.9(4) . . ?
C5 C4 C1 113.4(4) . . ?
C5 C4 C3 109.2(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C11 117.7(4) . . ?
C11 C5 C4 122.5(4) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 C5 124.4(4) . . ?
C7 C6 H6 117.8 . . ?
C6 C7 C8 121.8(4) . . ?
C6 C7 C9 116.7(4) . . ?
C9 C7 C8 121.5(4) . . ?
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 H9 119.3 . . ?
C10 C9 C7 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 C12 119.3(4) . . ?
C11 C10 C12 119.1(4) . . ?
O1 C11 C5 123.4(4) . . ?
O1 C11 C10 118.4(4) . . ?
C10 C11 C5 118.3(4) . . ?
C10 C12 H12A 108.7 . . ?
C10 C12 H12B 108.7 . . ?
C10 C12 C13 114.1(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 117.9(4) . . ?
C14 C13 C19 120.5(4) . . ?
C19 C13 C12 121.5(3) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 121.8(4) . . ?
C14 C15 C17 117.1(4) . . ?
C17 C15 C16 121.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 118.2 . . ?
C18 C17 C15 123.5(4) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 C20 120.3(4) . . ?
C19 C18 C20 122.2(4) . . ?
O5 C19 C13 118.9(3) . . ?
O5 C19 C18 121.6(4) . . ?
C13 C19 C18 119.5(4) . . ?
C18 C20 C21 112.3(3) . . ?
C22 C20 C18 110.0(3) . . ?
C22 C20 C21 106.9(4) . . ?
C23 C20 C18 111.1(3) . . ?
C23 C20 C21 106.7(3) . . ?
C23 C20 C22 109.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C28 109.2(3) . . ?
C25 C27 C24 107.3(4) . . ?
C25 C27 C28 113.2(4) . . ?
C26 C27 C24 111.3(4) . . ?
C26 C27 C25 107.2(3) . . ?
C26 C27 C28 108.7(3) . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 C34 117.6(4) . . ?
C34 C28 C27 122.8(4) . . ?
C28 C29 H29 117.8 . . ?
C30 C29 C28 124.5(4) . . ?
C30 C29 H29 117.8 . . ?
C29 C30 C31 121.7(4) . . ?
C29 C30 C32 116.7(4) . . ?
C32 C30 C31 121.6(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 119.1 . . ?
C33 C32 C30 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 C35 119.3(4) . . ?
C34 C33 C35 119.3(4) . . ?
O2 C34 C28 123.3(4) . . ?
O2 C34 C33 118.9(4) . . ?
C33 C34 C28 117.9(4) . . ?
C33 C35 H35A 108.8 . . ?
C33 C35 H35B 108.8 . . ?
C33 C35 C36 113.6(3) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C37 C36 C35 116.5(4) . . ?
C37 C36 C42 120.4(4) . . ?
C42 C36 C35 123.0(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.3(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 C40 117.7(4) . . ?
C40 C38 C39 122.1(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40 118.1 . . ?
C38 C40 C41 123.8(4) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 C42 116.7(4) . . ?
C40 C41 C43 118.8(3) . . ?
C42 C41 C43 124.4(4) . . ?
O6 C42 C36 117.8(3) . . ?
O6 C42 C41 122.1(4) . . ?
C36 C42 C41 120.1(4) . . ?
C44 C43 C41 108.4(4) . . ?
C44 C43 C45 105.9(4) . . ?
C45 C43 C41 112.3(4) . . ?
C46 C43 C41 113.7(4) . . ?
C46 C43 C44 109.4(5) . . ?
C46 C43 C45 106.8(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C47 C49 C50 110.5(3) . . ?
C47 C49 C51 110.0(3) . . ?
C48 C49 C47 106.9(4) . . ?
C48 C49 C50 106.6(4) . . ?
C48 C49 C51 112.5(3) . . ?
C50 C49 C51 110.2(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C49 120.5(4) . . ?
C52 C51 C57 117.4(4) . . ?
C57 C51 C49 122.1(4) . . ?
C51 C52 H52 118.3 . . ?
C53 C52 C51 123.5(4) . . ?
C53 C52 H52 118.3 . . ?
C52 C53 C54 120.7(4) . . ?
C55 C53 C52 117.6(4) . . ?
C55 C53 C54 121.6(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55 118.8 . . ?
C56 C55 C53 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C57 118.6(4) . . ?
C55 C56 C58 119.8(4) . . ?
C57 C56 C58 121.5(4) . . ?
O7 C57 C51 121.4(4) . . ?
O7 C57 C56 118.2(4) . . ?
C51 C57 C56 120.4(4) . . ?
C56 C58 H58A 108.4 . . ?
C56 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 C56 115.4(3) . . ?
C59 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
C60 C59 C58 118.1(4) . . ?
C60 C59 C65 119.1(4) . . ?
C65 C59 C58 122.7(4) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 C59 122.6(4) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 C62 121.3(4) . . ?
C60 C61 C63 117.3(4) . . ?
C63 C61 C62 121.4(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63 118.2 . . ?
C61 C63 C64 123.7(4) . . ?
C64 C63 H63 118.2 . . ?
C63 C64 C65 117.5(4) . . ?
C63 C64 C66 120.0(4) . . ?
C65 C64 C66 122.4(4) . . ?
O8 C65 C59 118.6(4) . . ?
O8 C65 C64 121.7(4) . . ?
C59 C65 C64 119.7(4) . . ?
C64 C66 C69 110.3(4) . . ?
C67 C66 C64 112.6(4) . . ?
C67 C66 C69 106.6(4) . . ?
C68 C66 C64 111.1(4) . . ?
C68 C66 C67 107.2(4) . . ?
C68 C66 C69 108.8(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O4 C70 H70A 110.7 . . ?
O4 C70 H70B 110.7 . . ?
O4 C70 H70C 108.9 . . ?
O4 C70 H70D 108.9 . . ?
O4 C70 C71 105.3(4) . . ?
O4 C70 C71A 113.5(13) . . ?
H70A C70 H70B 108.8 . . ?
H70C C70 H70D 107.7 . . ?
C71 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
C71A C70 H70C 108.9 . . ?
C71A C70 H70D 108.9 . . ?
C70 C71 H71A 111.2 . . ?
C70 C71 H71B 111.2 . . ?
C70 C71 C72 103.0(7) . . ?
H71A C71 H71B 109.1 . . ?
C72 C71 H71A 111.2 . . ?
C72 C71 H71B 111.2 . . ?
C70 C71A H71C 113.5 . . ?
C70 C71A H71D 113.5 . . ?
C70 C71A C72A 91(2) . . ?
H71C C71A H71D 110.8 . . ?
C72A C71A H71C 113.5 . . ?
C72A C71A H71D 113.5 . . ?
C71 C72 H72A 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
C73 C72 C71 107.1(7) . . ?
C73 C72 H72A 110.3 . . ?
C73 C72 H72B 110.3 . . ?
C71A C72A H72C 108.6 . . ?
C71A C72A H72D 108.6 . . ?
H72C C72A H72D 107.6 . . ?
C73 C72A C71A 115(3) . . ?
C73 C72A H72C 108.6 . . ?
C73 C72A H72D 108.6 . . ?
O4 C73 C72 107.2(6) . . ?
O4 C73 C72A 100.1(17) . . ?
O4 C73 H73A 110.3 . . ?
O4 C73 H73B 110.3 . . ?
O4 C73 H73C 111.7 . . ?
O4 C73 H73D 111.7 . . ?
C72 C73 H73A 110.3 . . ?
C72 C73 H73B 110.3 . . ?
C72A C73 H73C 111.7 . . ?
C72A C73 H73D 111.7 . . ?
H73A C73 H73B 108.5 . . ?
H73C C73 H73D 109.5 . . ?
O9 C74 H74A 110.9 . . ?
O9 C74 H74B 110.9 . . ?
O9 C74 C75 104.4(4) . . ?
H74A C74 H74B 108.9 . . ?
C75 C74 H74A 110.9 . . ?
C75 C74 H74B 110.9 . . ?
C74 C75 H75A 111.3 . . ?
C74 C75 H75B 111.3 . . ?
C74 C75 C76 102.1(4) . . ?
H75A C75 H75B 109.2 . . ?
C76 C75 H75A 111.3 . . ?
C76 C75 H75B 111.3 . . ?
C75 C76 H76A 111.1 . . ?
C75 C76 H76B 111.1 . . ?
H76A C76 H76B 109.1 . . ?
C77 C76 C75 103.3(4) . . ?
C77 C76 H76A 111.1 . . ?
C77 C76 H76B 111.1 . . ?
O9 C77 C76 105.9(3) . . ?
O9 C77 H77A 110.6 . . ?
O9 C77 H77B 110.6 . . ?
C76 C77 H77A 110.6 . . ?
C76 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
O3 C78 H78A 110.9 . . ?
O3 C78 H78B 110.9 . . ?
O3 C78 C79 104.3(4) . . ?
H78A C78 H78B 108.9 . . ?
C79 C78 H78A 110.9 . . ?
C79 C78 H78B 110.9 . . ?
C78 C79 H79A 111.4 . . ?
C78 C79 H79B 111.4 . . ?
C78 C79 C80 101.8(4) . . ?
H79A C79 H79B 109.3 . . ?
C80 C79 H79A 111.4 . . ?
C80 C79 H79B 111.4 . . ?
C79 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 109.0 . . ?
C81 C80 C79 104.1(4) . . ?
C81 C80 H80A 110.9 . . ?
C81 C80 H80B 110.9 . . ?
O3 C81 C80 106.2(4) . . ?
O3 C81 H81A 110.5 . . ?
O3 C81 H81B 110.5 . . ?
C80 C81 H81A 110.5 . . ?
C80 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 H82 119.4 . . ?
C83 C82 C87 121.2(5) . . ?
C87 C82 H82 119.4 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.3(5) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.2(6) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.9(5) . . ?
C86 C85 H85 120.1 . . ?
C85 C86 H86 119.4 . . ?
C85 C86 C87 121.2(6) . . ?
C87 C86 H86 119.4 . . ?
C82 C87 C88 120.0(6) . . ?
C86 C87 C82 118.1(6) . . ?
C86 C87 C88 121.7(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C95 117.2(9) . . ?
C94 C89 C95 122.6(9) . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C89 C94 H94 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C95 H95A 109.5 . . ?
C89 C95 H95B 109.5 . . ?
C89 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C89A C95A H95D 109.5 . . ?
C89A C95A H95E 109.5 . . ?
C89A C95A H95F 109.5 . . ?
C90A C89A C95A 119.5(9) . . ?
C90A C89A C94A 120.0 . . ?
C94A C89A C95A 120.1(9) . . ?
C89A C90A H90A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C89A C94A H94A 120.0 . . ?
C93A C94A C89A 120.0 . . ?
C93A C94A H94A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C11 C5 162.7(6) . . . . ?
Dy1 O1 C11 C10 -17.1(11) . . . . ?
Dy1 O2 C34 C28 167.8(5) . . . . ?
Dy1 O2 C34 C33 -11.9(9) . . . . ?
Dy1 O3 C78 C79 -164.9(3) . . . . ?
Dy1 O3 C81 C80 -174.4(2) . . . . ?
Dy1 O4 C70 C71 -154.1(4) . . . . ?
Dy1 O4 C70 C71A 134.1(14) . . . . ?
Dy1 O4 C73 C72 165.1(10) . . . . ?
Dy1 O4 C73 C72A -158.4(19) . . . . ?
Dy1 O5 C19 C13 74.3(4) . . . . ?
Dy1 O5 C19 C18 -107.1(4) . . . . ?
Dy1 O6 C42 C36 70.9(4) . . . . ?
Dy1 O6 C42 C41 -109.8(4) . . . . ?
Dy2 O5 C19 C13 -60.0(4) . . . . ?
Dy2 O5 C19 C18 118.6(3) . . . . ?
Dy2 O6 C42 C36 -66.0(4) . . . . ?
Dy2 O6 C42 C41 113.3(3) . . . . ?
Dy2 O7 C57 C51 162.5(4) . . . . ?
Dy2 O7 C57 C56 -18.6(7) . . . . ?
Dy2 O8 C65 C59 26.4(7) . . . . ?
Dy2 O8 C65 C64 -153.3(3) . . . . ?
Dy2 O9 C74 C75 -157.8(3) . . . . ?
Dy2 O9 C77 C76 -179.2(3) . . . . ?
O3 C78 C79 C80 -40.1(4) . . . . ?
O4 C70 C71 C72 -32.2(10) . . . . ?
O4 C70 C71A C72A 38(3) . . . . ?
O9 C74 C75 C76 -38.8(5) . . . . ?
C1 C4 C5 C6 -2.8(7) . . . . ?
C1 C4 C5 C11 177.8(5) . . . . ?
C2 C4 C5 C6 116.6(5) . . . . ?
C2 C4 C5 C11 -62.8(6) . . . . ?
C3 C4 C5 C6 -121.2(5) . . . . ?
C3 C4 C5 C11 59.4(6) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
C4 C5 C11 O1 1.5(7) . . . . ?
C4 C5 C11 C10 -178.7(4) . . . . ?
C5 C6 C7 C8 178.6(4) . . . . ?
C5 C6 C7 C9 -0.6(7) . . . . ?
C6 C5 C11 O1 -177.9(4) . . . . ?
C6 C5 C11 C10 1.8(6) . . . . ?
C6 C7 C9 C10 1.5(6) . . . . ?
C7 C9 C10 C11 -0.8(6) . . . . ?
C7 C9 C10 C12 179.1(4) . . . . ?
C8 C7 C9 C10 -177.6(4) . . . . ?
C9 C10 C11 O1 178.8(3) . . . . ?
C9 C10 C11 C5 -0.9(6) . . . . ?
C9 C10 C12 C13 -96.3(4) . . . . ?
C10 C12 C13 C14 57.9(5) . . . . ?
C10 C12 C13 C19 -124.4(4) . . . . ?
C11 C5 C6 C7 -1.1(7) . . . . ?
C11 C10 C12 C13 83.7(5) . . . . ?
C12 C10 C11 O1 -1.1(5) . . . . ?
C12 C10 C11 C5 179.1(4) . . . . ?
C12 C13 C14 C15 176.3(4) . . . . ?
C12 C13 C19 O5 4.9(6) . . . . ?
C12 C13 C19 C18 -173.7(4) . . . . ?
C13 C14 C15 C16 -179.8(4) . . . . ?
C13 C14 C15 C17 -1.4(6) . . . . ?
C14 C13 C19 O5 -177.4(4) . . . . ?
C14 C13 C19 C18 3.9(6) . . . . ?
C14 C15 C17 C18 1.7(6) . . . . ?
C15 C17 C18 C19 0.8(6) . . . . ?
C15 C17 C18 C20 -178.0(4) . . . . ?
C16 C15 C17 C18 -179.9(4) . . . . ?
C17 C18 C19 O5 177.8(4) . . . . ?
C17 C18 C19 C13 -3.6(6) . . . . ?
C17 C18 C20 C21 -0.5(6) . . . . ?
C17 C18 C20 C22 118.4(4) . . . . ?
C17 C18 C20 C23 -119.9(4) . . . . ?
C19 C13 C14 C15 -1.4(6) . . . . ?
C19 C18 C20 C21 -179.2(4) . . . . ?
C19 C18 C20 C22 -60.3(5) . . . . ?
C19 C18 C20 C23 61.4(5) . . . . ?
C20 C18 C19 O5 -3.4(6) . . . . ?
C20 C18 C19 C13 175.1(4) . . . . ?
C24 C27 C28 C29 120.3(4) . . . . ?
C24 C27 C28 C34 -61.7(5) . . . . ?
C25 C27 C28 C29 0.9(5) . . . . ?
C25 C27 C28 C34 178.9(4) . . . . ?
C26 C27 C28 C29 -118.1(4) . . . . ?
C26 C27 C28 C34 60.0(5) . . . . ?
C27 C28 C29 C30 174.8(4) . . . . ?
C27 C28 C34 O2 5.9(6) . . . . ?
C27 C28 C34 C33 -174.5(3) . . . . ?
C28 C29 C30 C31 -179.3(4) . . . . ?
C28 C29 C30 C32 0.4(6) . . . . ?
C29 C28 C34 O2 -176.1(3) . . . . ?
C29 C28 C34 C33 3.6(5) . . . . ?
C29 C30 C32 C33 2.4(6) . . . . ?
C30 C32 C33 C34 -2.1(6) . . . . ?
C30 C32 C33 C35 177.2(4) . . . . ?
C31 C30 C32 C33 -177.9(4) . . . . ?
C32 C33 C34 O2 178.6(3) . . . . ?
C32 C33 C34 C28 -1.0(6) . . . . ?
C32 C33 C35 C36 -92.5(4) . . . . ?
C33 C35 C36 C37 62.7(5) . . . . ?
C33 C35 C36 C42 -119.8(4) . . . . ?
C34 C28 C29 C30 -3.4(6) . . . . ?
C34 C33 C35 C36 86.9(4) . . . . ?
C35 C33 C34 O2 -0.7(5) . . . . ?
C35 C33 C34 C28 179.6(3) . . . . ?
C35 C36 C37 C38 178.4(4) . . . . ?
C35 C36 C42 O6 0.7(6) . . . . ?
C35 C36 C42 C41 -178.6(4) . . . . ?
C36 C37 C38 C39 -179.1(4) . . . . ?
C36 C37 C38 C40 0.2(6) . . . . ?
C37 C36 C42 O6 178.1(4) . . . . ?
C37 C36 C42 C41 -1.2(6) . . . . ?
C37 C38 C40 C41 -1.1(6) . . . . ?
C38 C40 C41 C42 0.8(6) . . . . ?
C38 C40 C41 C43 179.0(4) . . . . ?
C39 C38 C40 C41 178.3(4) . . . . ?
C40 C41 C42 O6 -178.8(4) . . . . ?
C40 C41 C42 C36 0.4(6) . . . . ?
C40 C41 C43 C44 -98.9(5) . . . . ?
C40 C41 C43 C45 17.8(6) . . . . ?
C40 C41 C43 C46 139.2(5) . . . . ?
C42 C36 C37 C38 0.9(6) . . . . ?
C42 C41 C43 C44 79.3(5) . . . . ?
C42 C41 C43 C45 -164.1(4) . . . . ?
C42 C41 C43 C46 -42.7(6) . . . . ?
C43 C41 C42 O6 3.0(6) . . . . ?
C43 C41 C42 C36 -177.8(4) . . . . ?
C47 C49 C51 C52 -118.1(4) . . . . ?
C47 C49 C51 C57 60.0(5) . . . . ?
C48 C49 C51 C52 0.9(6) . . . . ?
C48 C49 C51 C57 179.0(4) . . . . ?
C49 C51 C52 C53 177.4(4) . . . . ?
C49 C51 C57 O7 2.4(6) . . . . ?
C49 C51 C57 C56 -176.4(4) . . . . ?
C50 C49 C51 C52 119.8(4) . . . . ?
C50 C49 C51 C57 -62.1(5) . . . . ?
C51 C52 C53 C54 -179.4(5) . . . . ?
C51 C52 C53 C55 -0.9(7) . . . . ?
C52 C51 C57 O7 -179.4(4) . . . . ?
C52 C51 C57 C56 1.7(6) . . . . ?
C52 C53 C55 C56 1.7(7) . . . . ?
C53 C55 C56 C57 -0.8(7) . . . . ?
C53 C55 C56 C58 -178.3(4) . . . . ?
C54 C53 C55 C56 -179.9(5) . . . . ?
C55 C56 C57 O7 -179.9(4) . . . . ?
C55 C56 C57 C51 -1.0(6) . . . . ?
C55 C56 C58 C59 -81.4(5) . . . . ?
C56 C58 C59 C60 77.5(5) . . . . ?
C56 C58 C59 C65 -104.9(5) . . . . ?
C57 C51 C52 C53 -0.8(7) . . . . ?
C57 C56 C58 C59 101.2(4) . . . . ?
C58 C56 C57 O7 -2.4(6) . . . . ?
C58 C56 C57 C51 176.4(4) . . . . ?
C58 C59 C60 C61 179.5(4) . . . . ?
C58 C59 C65 O8 2.3(6) . . . . ?
C58 C59 C65 C64 -178.0(4) . . . . ?
C59 C60 C61 C62 -179.9(4) . . . . ?
C59 C60 C61 C63 -1.9(7) . . . . ?
C60 C59 C65 O8 179.9(4) . . . . ?
C60 C59 C65 C64 -0.4(6) . . . . ?
C60 C61 C63 C64 0.5(7) . . . . ?
C61 C63 C64 C65 0.8(7) . . . . ?
C61 C63 C64 C66 -177.7(4) . . . . ?
C62 C61 C63 C64 178.6(4) . . . . ?
C63 C64 C65 O8 178.8(4) . . . . ?
C63 C64 C65 C59 -0.9(6) . . . . ?
C63 C64 C66 C67 -2.1(6) . . . . ?
C63 C64 C66 C68 118.1(4) . . . . ?
C63 C64 C66 C69 -121.1(4) . . . . ?
C65 C59 C60 C61 1.8(6) . . . . ?
C65 C64 C66 C67 179.4(4) . . . . ?
C65 C64 C66 C68 -60.3(5) . . . . ?
C65 C64 C66 C69 60.5(5) . . . . ?
C66 C64 C65 O8 -2.7(6) . . . . ?
C66 C64 C65 C59 177.6(4) . . . . ?
C70 O4 C73 C72 -22.5(11) . . . . ?
C70 O4 C73 C72A 14(2) . . . . ?
C70 C71 C72 C73 18.3(15) . . . . ?
C70 C71A C72A C73 -28(4) . . . . ?
C71 C72 C73 O4 2.0(16) . . . . ?
C71A C72A C73 O4 10(4) . . . . ?
C73 O4 C70 C71 34.3(5) . . . . ?
C73 O4 C70 C71A -37.6(14) . . . . ?
C74 O9 C77 C76 -1.6(5) . . . . ?
C74 C75 C76 C77 37.4(6) . . . . ?
C75 C76 C77 O9 -22.4(5) . . . . ?
C77 O9 C74 C75 25.5(5) . . . . ?
C78 O3 C81 C80 -7.7(5) . . . . ?
C78 C79 C80 C81 34.9(5) . . . . ?
C79 C80 C81 O3 -17.4(5) . . . . ?
C81 O3 C78 C79 30.2(4) . . . . ?
C82 C83 C84 C85 -0.2(8) . . . . ?
C83 C82 C87 C86 1.8(8) . . . . ?
C83 C82 C87 C88 -174.5(6) . . . . ?
C83 C84 C85 C86 0.2(8) . . . . ?
C84 C85 C86 C87 0.8(9) . . . . ?
C85 C86 C87 C82 -1.8(9) . . . . ?
C85 C86 C87 C88 174.4(6) . . . . ?
C87 C82 C83 C84 -0.8(8) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C95 C89 C90 C91 -175.8(14) . . . . ?
C95 C89 C94 C93 175.6(15) . . . . ?
C95A C89A C90A C91A 172.6(11) . . . . ?
C95A C89A C94A C93A -172.5(11) . . . . ?
C89A C90A C91A C92A 0.0 . . . . ?
C90A C89A C94A C93A 0.0 . . . . ?
C90A C91A C92A C93A 0.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C93A C94A C89A 0.0 . . . . ?
C94A C89A C90A C91A 0.0 . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_complex9            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.921 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT911_complex9            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1209 Report
RESPONSE: Incomplete coverage of diffraction pattern for phi scans.
;
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2099582'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 O7 Tm, 3(C4 H8 O1)'
_chemical_formula_sum            'C70 H109 O10 Tm'
_chemical_formula_weight         1279.50
_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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.200(3)
_cell_length_b                   17.530(4)
_cell_length_c                   28.420(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                90
_cell_volume                     6565(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            157911
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.365
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10263
_reflns_number_total             11559
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.060
_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)+(0.0756P)²+8.0789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H50B, H50D}
2. Others
 Fixed Uiso: H1(0.09) H1A(0.105) H1B(0.105) H1C(0.105) H2A(0.099) H2B(0.099)
 H2C(0.099) H3A(0.104) H3B(0.104) H3C(0.104) H6(0.07) H8(0.078) H11A(0.111)
 H11B(0.111) H11C(0.111) H12A(0.091) H12B(0.091) H14(0.072) H16(0.073)
 H20A(0.125) H20B(0.125) H20C(0.125) H21A(0.121) H21B(0.121) H21C(0.121)
 H22A(0.099) H22B(0.099) H22C(0.099) H23A(0.109) H23B(0.109) H23C(0.109)
 H24A(0.108) H24B(0.108) H24C(0.108) H25A(0.093) H25B(0.093) H25C(0.093)
 H26A(0.098) H26B(0.098) H26C(0.098) H29(0.065) H31(0.065) H34A(0.096)
 H34B(0.096) H34C(0.096) H35A(0.061) H35B(0.061) H37(0.066) H39(0.066)
 H42A(0.115) H42B(0.115) H42C(0.115) H44A(0.094) H44B(0.094) H44C(0.094)
 H45A(0.091) H45B(0.091) H45C(0.091) H46A(0.091) H46B(0.091) H46C(0.091)
 H47A(0.1) H47B(0.1) H47C(0.1) H47D(0.1) H48A(0.086) H48B(0.086) H48C(0.098)
 H48D(0.098) H49A(0.108) H49B(0.108) H49C(0.101) H49D(0.101) H50A(0.092)
 H50B(0.092) H50C(0.092) H50D(0.092) H51A(0.08) H51B(0.08) H51C(0.085)
 H51D(0.085) H52A(0.094) H52B(0.094) H52C(0.09) H52D(0.09) H53A(0.096)
 H53B(0.096) H53C(0.096) H53D(0.096) H54A(0.086) H54B(0.086) H54C(0.077)
 H54D(0.077) H55A(0.098) H55B(0.098) H56A(0.107) H56B(0.107) H57A(0.099)
 H57B(0.099) H58A(0.08) H58B(0.08) H59A(0.079) H59B(0.079) H60A(0.107)
 H60B(0.107) H61A(0.112) H61B(0.112) H62A(0.113) H62B(0.113) H59C(0.147)
 H59D(0.147) H60C(0.116) H60D(0.116) H61C(0.125) H61D(0.125) H62C(0.197)
 H62D(0.197) H63A(0.148) H63B(0.148) H64A(0.118) H64B(0.118) H65A(0.161)
 H65B(0.161) H66A(0.194) H66B(0.194) H63C(0.144) H63D(0.144) H64C(0.126)
 H64D(0.126) H65C(0.142) H65D(0.142) H66C(0.123) H66D(0.123) H67A(0.126)
 H67B(0.126) H68A(0.102) H68B(0.102) H69A(0.121) H69B(0.121) H70A(0.208)
 H70B(0.208) H67C(0.21) H67D(0.21) H68C(0.148) H68D(0.148) H69C(0.162)
 H69D(0.162) H70C(0.198) H70D(0.198)
 Fixed X: H1(0.259488) H1A(0.282967) H1B(0.16546) H1C(0.231025) H2A(0.105246)
 H2B(0.037847) H2C(0.076078) H3A(0.142765) H3B(0.112185) H3C(0.226507)
 H6(0.313747) H8(0.487874) H11A(0.505313) H11B(0.507897) H11C(0.413609)
 H12A(0.37413) H12B(0.402089) H14(0.558137) H16(0.794282) H20A(0.774846)
 H20B(0.757789) H20C(0.662421) H21A(0.828567) H21B(0.862291) H21C(0.87024)
 H22A(0.597126) H22B(0.701796) H22C(0.65647) H23A(0.789425) H23B(0.709949)
 H23C(0.80113) H24A(0.362089) H24B(0.456952) H24C(0.475075) H25A(0.579346)
 H25B(0.558905) H25C(0.535013) H26A(0.353343) H26B(0.379644) H26C(0.286287)
 H29(0.367692) H31(0.311762) H34A(0.331804) H34B(0.336132) H34C(0.232051)
 H35A(0.392388) H35B(0.386883) H37(0.217577) H39(-0.00561) H42A(-0.026025)
 H42B(0.074107) H42C(0.007142) H44A(-0.017312) H44B(-0.046102) H44C(-0.078247)
 H45A(0.004643) H45B(0.037198) H45C(0.121029) H46A(0.218512) H46B(0.129573)
 H46C(0.163202) H47A(0.484206) H47B(0.474028) H47C(0.432441) H47D(0.506209)
 H48A(0.359468) H48B(0.418602) H48C(0.429835) H48D(0.400468) H49A(0.225456)
 H49B(0.292758) H49C(0.239742) H49D(0.265041) H50A(0.296678) H50B(0.218961)
 H50C(0.290371) H50D(0.219335) H51A(0.19398) H51B(0.307329) H51C(0.194369)
 H51D(0.281907) H52A(0.157848) H52B(0.251749) H52C(0.175238) H52D(0.097686)
 H53A(0.123714) H53B(0.060559) H53C(0.035247) H53D(0.051851) H54A(0.211578)
 H54B(0.132487) H54C(0.142595) H54D(0.200421) H55A(0.462205) H55B(0.555323)
 H56A(0.655055) H56B(0.58932) H57A(0.476932) H57B(0.583995) H58A(0.558089)
 H58B(0.44343) H59A(0.061266) H59B(-0.046442) H60A(0.118757) H60B(-0.002213)
 H61A(0.118825) H61B(-0.002547) H62A(-0.02182) H62B(0.098644) H59C(0.160671)
 H59D(0.051034) H60C(-0.020571) H60D(-0.085514) H61C(-0.033286) H61D(0.075935)
 H62C(0.126192) H62D(0.012966) H63A(0.348456) H63B(0.261951) H64A(0.099164)
 H64B(0.178227) H65A(0.117335) H65B(0.229518) H66A(0.173298) H66B(0.275292)
 H63C(0.259828) H63D(0.199517) H64C(0.024957) H64D(0.096217) H65C(0.113352)
 H65D(0.185851) H66C(0.229128) H66D(0.306083) H67A(0.230806) H67B(0.120471)
 H68A(0.063701) H68B(0.181084) H69A(0.055818) H69B(0.173479) H70A(0.230276)
 H70B(0.120046) H67C(0.26818) H67D(0.189795) H68C(0.246358) H68D(0.170949)
 H69C(0.059059) H69D(0.131464) H70C(-0.019588) H70D(0.040127)
 Fixed Y: H1(0.418948) H1A(0.328542) H1B(0.306313) H1C(0.318699) H2A(0.416666)
 H2B(0.404175) H2C(0.487925) H3A(0.497482) H3B(0.41125) H3C(0.439433)
 H6(0.526448) H8(0.589766) H11A(0.59562) H11B(0.656429) H11C(0.654529)
 H12A(0.460957) H12B(0.549489) H14(0.424033) H16(0.429929) H20A(0.614631)
 H20B(0.620296) H20C(0.622037) H21A(0.427427) H21B(0.506029) H21C(0.495889)
 H22A(0.514573) H22B(0.507239) H22C(0.43494) H23A(0.41673) H23B(0.347758)
 H23C(0.346401) H24A(0.34925) H24B(0.399224) H24C(0.32236) H25A(0.394687)
 H25B(0.471237) H25C(0.468485) H26A(0.512529) H26B(0.510948) H26C(0.46215)
 H29(0.266914) H31(0.237767) H34A(0.139978) H34B(0.12367) H34C(0.150349)
 H35A(0.420551) H35B(0.334339) H37(0.276227) H39(0.417352) H42A(0.260985)
 H42B(0.221686) H42C(0.276447) H44A(0.525147) H44B(0.606464) H44C(0.529884)
 H45A(0.578245) H45B(0.654014) H45C(0.604282) H46A(0.598798) H46B(0.646365)
 H46C(0.565563) H47A(0.741056) H47B(0.659406) H47C(0.668688) H47D(0.708044)
 H48A(0.699639) H48B(0.779172) H48C(0.818399) H48D(0.788396) H49A(0.755412)
 H49B(0.82496) H49C(0.76713) H49D(0.837552) H50A(0.771829) H50B(0.706894)
 H50C(0.762276) H50D(0.704535) H51A(0.71387) H51B(0.710969) H51C(0.706283)
 H51D(0.680428) H52A(0.706949) H52B(0.64999) H52C(0.608658) H52D(0.67399)
 H53A(0.56122) H53B(0.61238) H53C(0.599212) H53D(0.537116) H54A(0.507)
 H54B(0.544734) H54C(0.517585) H54D(0.494795) H55A(0.761503) H55B(0.715928)
 H56A(0.730054) H56B(0.807339) H57A(0.751868) H57B(0.716907) H58A(0.603753)
 H58B(0.622909) H59A(0.456173) H59B(0.418396) H60A(0.263884) H60B(0.272515)
 H61A(0.248863) H61B(0.238268) H62A(0.353058) H62B(0.367193) H59C(0.371379)
 H59D(0.402135) H60C(0.215276) H60D(0.290253) H61C(0.316771) H61D(0.278064)
 H62C(0.401897) H62D(0.427987) H63A(0.712135) H63B(0.652945) H64A(0.785802)
 H64B(0.856454) H65A(0.800821) H65B(0.833541) H66A(0.67911) H66B(0.723042)
 H63C(0.675008) H63D(0.652363) H64C(0.764109) H64D(0.773947) H65C(0.843925)
 H65D(0.853356) H66C(0.768094) H66D(0.784347) H67A(0.160149) H67B(0.196993)
 H68A(0.100819) H68B(0.085456) H69A(-0.007058) H69B(-0.023375) H70A(0.033679)
 H70B(0.008965) H67C(0.122215) H67D(0.110613) H68C(0.00708) H68D(-0.004725)
 H69C(-0.026044) H69D(-0.003975) H70C(0.078806) H70D(0.093022)
 Fixed Z: H1(0.139315) H1A(-0.000289) H1B(0.000307) H1C(0.04885) H2A(0.074995)
 H2B(0.026978) H2C(0.041715) H3A(-0.036712) H3B(-0.049394) H3C(-0.053979) H6(-
 0.020644) H8(0.093277) H11A(-0.020211) H11B(0.021841) H11C(-0.016165)
 H12A(0.173335) H12B(0.173885) H14(0.112941) H16(0.208347) H20A(0.2506)
 H20B(0.305784) H20C(0.268372) H21A(0.290198) H21B(0.315099) H21C(0.259472)
 H22A(0.318613) H22B(0.349623) H22C(0.321193) H23A(0.103574) H23B(0.099742)
 H23C(0.139379) H24A(0.484413) H24B(0.503872) H24C(0.475164) H25A(0.421972)
 H25B(0.450603) H25C(0.394776) H26A(0.409568) H26B(0.465241) H26C(0.442955)
 H29(0.425818) H31(0.287045) H34A(0.397633) H34B(0.342381) H34C(0.363476)
 H35A(0.252717) H35B(0.234608) H37(0.216011) H39(0.168556) H42A(0.193449)
 H42B(0.175466) H42C(0.141019) H44A(0.128779) H44B(0.14984) H44C(0.17576)
 H45A(0.249673) H45B(0.223004) H45C(0.252071) H46A(0.176922) H46B(0.149845)
 H46C(0.129687) H47A(0.221452) H47B(0.196354) H47C(0.179975) H47D(0.220308)
 H48A(0.143462) H48B(0.153697) H48C(0.213227) H48D(0.161073) H49A(0.172619)
 H49B(0.193695) H49C(0.176785) H49D(0.212505) H50A(0.268591) H50B(0.248278)
 H50C(0.273512) H50D(0.24295) H51A(0.33218) H51B(0.357169) H51C(0.34873)
 H51D(0.386769) H52A(0.411572) H52B(0.423737) H52C(0.42722) H52D(0.407871)
 H53A(0.414289) H53B(0.375714) H53C(0.346737) H53D(0.388403) H54A(0.359657)
 H54B(0.321257) H54C(0.311752) H54D(0.361105) H55A(0.315054) H55B(0.294039)
 H56A(0.361234) H56B(0.364068) H57A(0.412702) H57B(0.432792) H58A(0.392368)
 H58B(0.405033) H59A(0.372309) H59B(0.356761) H60A(0.317544) H60B(0.312813)
 H61A(0.394023) H61B(0.386666) H62A(0.421633) H62B(0.423954) H59C(0.391774)
 H59D(0.404178) H60C(0.349479) H60D(0.360692) H61C(0.289378) H61D(0.300819)
 H62C(0.317147) H62D(0.329083) H63A(0.518602) H63B(0.50269) H64A(0.475747)
 H64B(0.478019) H65A(0.554243) H65B(0.552329) H66A(0.565562) H66B(0.586562)
 H63C(0.51348) H63D(0.558618) H64C(0.513974) H64D(0.470854) H65C(0.553247)
 H65D(0.50987) H66C(0.591904) H66D(0.550541) H67A(0.079713) H67B(0.084203)
 H68A(0.115882) H68B(0.130125) H69A(0.074156) H69B(0.089388) H70A(0.02116)
 H70B(-0.000595) H67C(0.065239) H67D(0.106764) H68C(0.044963) H68D(0.086205)
 H69C(0.036442) H69D(-0.004766) H70C(0.029595) H70D(-0.017975)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.38492(2) 0.56154(2) 0.28693(2) 0.04855(9) Uani 1 1 d . . . . .
O1 O 0.2622(2) 0.4049(2) 0.11115(11) 0.0598(7) Uani 1 1 d . . . . .
H1 H 0.259488 0.418948 0.139315 0.090 Uiso 1 1 calc R U . . .
O2 O 0.5095(2) 0.54148(18) 0.24658(11) 0.0553(7) Uani 1 1 d . . . . .
O3 O 0.2628(2) 0.52090(17) 0.24415(10) 0.0513(7) Uani 1 1 d . . . . .
O4 O 0.3996(2) 0.46917(18) 0.33407(10) 0.0535(7) Uani 1 1 d . . . . .
O5 O 0.3680(2) 0.67819(19) 0.24329(11) 0.0620(8) Uani 1 1 d . . . . .
O6 O 0.2548(3) 0.6037(2) 0.33470(12) 0.0694(9) Uani 1 1 d . . . . .
O7 O 0.4738(3) 0.65153(18) 0.33814(11) 0.0616(8) Uani 1 1 d . . . . .
C1 C 0.2204(4) 0.3359(3) 0.01613(19) 0.0699(13) Uani 1 1 d . . . . .
H1A H 0.282967 0.328542 -0.000289 0.105 Uiso 1 1 calc R U . . .
H1B H 0.165460 0.306313 0.000307 0.105 Uiso 1 1 calc R U . . .
H1C H 0.231025 0.318699 0.048850 0.105 Uiso 1 1 calc R U . . .
C2 C 0.0937(4) 0.4336(3) 0.04226(19) 0.0657(13) Uani 1 1 d . . . . .
H2A H 0.105246 0.416666 0.074995 0.099 Uiso 1 1 calc R U . . .
H2B H 0.037847 0.404175 0.026978 0.099 Uiso 1 1 calc R U . . .
H2C H 0.076078 0.487925 0.041715 0.099 Uiso 1 1 calc R U . . .
C3 C 0.1660(4) 0.4444(3) -0.03578(18) 0.0696(14) Uani 1 1 d . . . . .
H3A H 0.142765 0.497482 -0.036712 0.104 Uiso 1 1 calc R U . . .
H3B H 0.112185 0.411250 -0.049394 0.104 Uiso 1 1 calc R U . . .
H3C H 0.226507 0.439433 -0.053979 0.104 Uiso 1 1 calc R U . . .
C4 C 0.1920(4) 0.4209(3) 0.01537(16) 0.0573(10) Uani 1 1 d . . . . .
C5 C 0.2797(3) 0.4685(3) 0.03819(15) 0.0525(9) Uani 1 1 d . . . . .
C6 C 0.3319(3) 0.5212(3) 0.01203(17) 0.0583(11) Uani 1 1 d . . . . .
H6 H 0.313747 0.526448 -0.020644 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4104(4) 0.5669(3) 0.03209(19) 0.0620(12) Uani 1 1 d . . . . .
C8 C 0.4360(4) 0.5583(3) 0.07910(19) 0.0646(13) Uani 1 1 d . . . . .
H8 H 0.487874 0.589766 0.093277 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3886(3) 0.5047(3) 0.10714(17) 0.0608(11) Uani 1 1 d . . . . .
C10 C 0.3106(3) 0.4602(3) 0.08604(15) 0.0525(10) Uani 1 1 d . . . . .
C11 C 0.4640(4) 0.6234(3) 0.0017(2) 0.0741(14) Uani 1 1 d . . . . .
H11A H 0.505313 0.595620 -0.020211 0.111 Uiso 1 1 calc R U . . .
H11B H 0.507897 0.656429 0.021841 0.111 Uiso 1 1 calc R U . . .
H11C H 0.413609 0.654529 -0.016165 0.111 Uiso 1 1 calc R U . . .
C12 C 0.4177(4) 0.4999(4) 0.15935(18) 0.0757(15) Uani 1 1 d . . . . .
H12A H 0.374130 0.460957 0.173335 0.091 Uiso 1 1 calc R U . . .
H12B H 0.402089 0.549489 0.173885 0.091 Uiso 1 1 calc R U . . .
C13 C 0.5276(3) 0.4803(3) 0.17286(16) 0.0559(10) Uani 1 1 d . . . . .
C14 C 0.5869(4) 0.4393(3) 0.14289(18) 0.0604(11) Uani 1 1 d . . . . .
H14 H 0.558137 0.424033 0.112941 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6861(4) 0.4201(3) 0.15533(18) 0.0614(11) Uani 1 1 d . . . . .
C16 C 0.7260(4) 0.4430(3) 0.19941(19) 0.0607(12) Uani 1 1 d . . . . .
H16 H 0.794282 0.429929 0.208347 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6708(3) 0.4844(3) 0.23120(16) 0.0547(10) Uani 1 1 d . . . . .
C18 C 0.5685(3) 0.5024(3) 0.21796(15) 0.0523(10) Uani 1 1 d . . . . .
C19 C 0.7224(3) 0.5136(3) 0.27814(17) 0.0606(11) Uani 1 1 d . . . . .
C20 C 0.7300(5) 0.6004(3) 0.2755(2) 0.0835(17) Uani 1 1 d . . . . .
H20A H 0.774846 0.614631 0.250600 0.125 Uiso 1 1 calc R U . . .
H20B H 0.757789 0.620296 0.305784 0.125 Uiso 1 1 calc R U . . .
H20C H 0.662421 0.622037 0.268372 0.125 Uiso 1 1 calc R U . . .
C21 C 0.8306(4) 0.4830(4) 0.2865(2) 0.0805(16) Uani 1 1 d . . . . .
H21A H 0.828567 0.427427 0.290198 0.121 Uiso 1 1 calc R U . . .
H21B H 0.862291 0.506029 0.315099 0.121 Uiso 1 1 calc R U . . .
H21C H 0.870240 0.495889 0.259472 0.121 Uiso 1 1 calc R U . . .
C22 C 0.6643(4) 0.4905(3) 0.32069(17) 0.0657(12) Uani 1 1 d . . . . .
H22A H 0.597126 0.514573 0.318613 0.099 Uiso 1 1 calc R U . . .
H22B H 0.701796 0.507239 0.349623 0.099 Uiso 1 1 calc R U . . .
H22C H 0.656470 0.434940 0.321193 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7525(4) 0.3791(3) 0.1215(2) 0.0730(14) Uani 1 1 d . . . . .
H23A H 0.789425 0.416730 0.103574 0.109 Uiso 1 1 calc R U . . .
H23B H 0.709949 0.347758 0.099742 0.109 Uiso 1 1 calc R U . . .
H23C H 0.801130 0.346401 0.139379 0.109 Uiso 1 1 calc R U . . .
C24 C 0.4305(4) 0.3666(3) 0.47798(16) 0.0718(14) Uani 1 1 d . . . . .
H24A H 0.362089 0.349250 0.484413 0.108 Uiso 1 1 calc R U . . .
H24B H 0.456952 0.399224 0.503872 0.108 Uiso 1 1 calc R U . . .
H24C H 0.475075 0.322360 0.475164 0.108 Uiso 1 1 calc R U . . .
C25 C 0.5347(4) 0.4391(3) 0.42409(17) 0.0623(12) Uani 1 1 d . . . . .
H25A H 0.579346 0.394687 0.421972 0.093 Uiso 1 1 calc R U . . .
H25B H 0.558905 0.471237 0.450603 0.093 Uiso 1 1 calc R U . . .
H25C H 0.535013 0.468485 0.394776 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3549(4) 0.4807(3) 0.43795(17) 0.0653(12) Uani 1 1 d . . . . .
H26A H 0.353343 0.512529 0.409568 0.098 Uiso 1 1 calc R U . . .
H26B H 0.379644 0.510948 0.465241 0.098 Uiso 1 1 calc R U . . .
H26C H 0.286287 0.462150 0.442955 0.098 Uiso 1 1 calc R U . . .
C27 C 0.4263(4) 0.4121(3) 0.43177(16) 0.0602(11) Uani 1 1 d . . . . .
C28 C 0.3887(3) 0.3638(3) 0.38893(15) 0.0542(10) Uani 1 1 d . . . . .
C29 C 0.3639(3) 0.2871(3) 0.39475(15) 0.0545(10) Uani 1 1 d . . . . .
H29 H 0.367692 0.266914 0.425818 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3343(3) 0.2388(3) 0.35804(15) 0.0535(10) Uani 1 1 d . . . . .
C31 C 0.3308(3) 0.2698(3) 0.31305(15) 0.0540(10) Uani 1 1 d . . . . .
H31 H 0.311762 0.237767 0.287045 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3538(3) 0.3449(3) 0.30447(14) 0.0501(9) Uani 1 1 d . . . . .
C33 C 0.3809(3) 0.3949(3) 0.34247(15) 0.0508(9) Uani 1 1 d . . . . .
C34 C 0.3061(4) 0.1558(3) 0.36610(17) 0.0637(12) Uani 1 1 d . . . . .
H34A H 0.331804 0.139978 0.397633 0.096 Uiso 1 1 calc R U . . .
H34B H 0.336132 0.123670 0.342381 0.096 Uiso 1 1 calc R U . . .
H34C H 0.232051 0.150349 0.363476 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3525(3) 0.3728(3) 0.25357(14) 0.0510(9) Uani 1 1 d . . . . .
H35A H 0.392388 0.420551 0.252717 0.061 Uiso 1 1 calc R U . . .
H35B H 0.386883 0.334339 0.234608 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2475(3) 0.3877(3) 0.23047(14) 0.0503(9) Uani 1 1 d . . . . .
C37 C 0.1901(3) 0.3262(3) 0.21296(15) 0.0550(10) Uani 1 1 d . . . . .
H37 H 0.217577 0.276227 0.216011 0.066 Uiso 1 1 calc R U . . .
C38 C 0.0941(3) 0.3355(3) 0.19123(16) 0.0589(11) Uani 1 1 d . . . . .
C39 C 0.0588(3) 0.4100(3) 0.18462(15) 0.0551(10) Uani 1 1 d . . . . .
H39 H -0.005610 0.417352 0.168556 0.066 Uiso 1 1 calc R U . . .
C40 C 0.1137(3) 0.4747(3) 0.20054(14) 0.0512(9) Uani 1 1 d . . . . .
C41 C 0.2087(3) 0.4626(3) 0.22567(15) 0.0496(9) Uani 1 1 d . . . . .
C42 C 0.0319(4) 0.2677(3) 0.1738(2) 0.0766(15) Uani 1 1 d . . . . .
H42A H -0.026025 0.260985 0.193449 0.115 Uiso 1 1 calc R U . . .
H42B H 0.074107 0.221686 0.175466 0.115 Uiso 1 1 calc R U . . .
H42C H 0.007142 0.276447 0.141019 0.115 Uiso 1 1 calc R U . . .
C43 C 0.0753(3) 0.5551(3) 0.18772(16) 0.0538(10) Uani 1 1 d . . . . .
C44 C -0.0258(4) 0.5540(3) 0.15781(18) 0.0624(12) Uani 1 1 d . . . . .
H44A H -0.017312 0.525147 0.128779 0.094 Uiso 1 1 calc R U . . .
H44B H -0.046102 0.606464 0.149840 0.094 Uiso 1 1 calc R U . . .
H44C H -0.078247 0.529884 0.175760 0.094 Uiso 1 1 calc R U . . .
C45 C 0.0580(4) 0.6022(3) 0.23214(17) 0.0606(11) Uani 1 1 d . . . . .
H45A H 0.004643 0.578245 0.249673 0.091 Uiso 1 1 calc R U . . .
H45B H 0.037198 0.654014 0.223004 0.091 Uiso 1 1 calc R U . . .
H45C H 0.121029 0.604282 0.252071 0.091 Uiso 1 1 calc R U . . .
C46 C 0.1537(3) 0.5951(3) 0.15839(17) 0.0609(11) Uani 1 1 d . . . . .
H46A H 0.218512 0.598798 0.176922 0.091 Uiso 1 1 calc R U . . .
H46B H 0.129573 0.646365 0.149845 0.091 Uiso 1 1 calc R U . . .
H46C H 0.163202 0.565563 0.129687 0.091 Uiso 1 1 calc R U . . .
C47 C 0.4352(5) 0.7036(4) 0.2074(2) 0.0831(16) Uani 1 1 d D . . . .
H47A H 0.484206 0.741056 0.221452 0.100 Uiso 0.559(19) 1 calc R U P A 1
H47B H 0.474028 0.659406 0.196354 0.100 Uiso 0.559(19) 1 calc R U P A 1
H47C H 0.432441 0.668688 0.179975 0.100 Uiso 0.441(19) 1 calc R U P A 2
H47D H 0.506209 0.708044 0.220308 0.100 Uiso 0.441(19) 1 calc R U P A 2
C48 C 0.3794(8) 0.7379(7) 0.1679(4) 0.072(3) Uani 0.559(19) 1 d . . P A 1
H48A H 0.359468 0.699639 0.143462 0.086 Uiso 0.559(19) 1 calc R U P A 1
H48B H 0.418602 0.779172 0.153697 0.086 Uiso 0.559(19) 1 calc R U P A 1
C48A C 0.3917(10) 0.7786(9) 0.1949(7) 0.081(5) Uani 0.441(19) 1 d D . P A 2
H48C H 0.429835 0.818399 0.213227 0.098 Uiso 0.441(19) 1 calc R U P A 2
H48D H 0.400468 0.788396 0.161073 0.098 Uiso 0.441(19) 1 calc R U P A 2
C49 C 0.288(2) 0.7687(14) 0.1916(9) 0.090(6) Uani 0.559(19) 1 d . . P A 1
H49A H 0.225456 0.755412 0.172619 0.108 Uiso 0.559(19) 1 calc R U P A 1
H49B H 0.292758 0.824960 0.193695 0.108 Uiso 0.559(19) 1 calc R U P A 1
C49A C 0.284(3) 0.7850(17) 0.2038(9) 0.084(7) Uani 0.441(19) 1 d D . P A 2
H49C H 0.239742 0.767130 0.176785 0.101 Uiso 0.441(19) 1 calc R U P A 2
H49D H 0.265041 0.837552 0.212505 0.101 Uiso 0.441(19) 1 calc R U P A 2
C50 C 0.2845(4) 0.7326(3) 0.2438(2) 0.0769(14) Uani 1 1 d D . . . .
H50A H 0.296678 0.771829 0.268591 0.092 Uiso 0.559(19) 1 calc R U P A 1
H50B H 0.218961 0.706894 0.248278 0.092 Uiso 0.559(19) 1 calc R U P A 1
H50C H 0.290371 0.762276 0.273512 0.092 Uiso 0.441(19) 1 calc R U P A 2
H50D H 0.219335 0.704535 0.242950 0.092 Uiso 0.441(19) 1 calc R U P A 2
C51 C 0.2418(12) 0.6837(10) 0.3528(6) 0.066(3) Uani 0.53(3) 1 d . . P B 1
H51A H 0.193980 0.713870 0.332180 0.080 Uiso 0.53(3) 1 calc R U P B 1
H51B H 0.307329 0.710969 0.357169 0.080 Uiso 0.53(3) 1 calc R U P B 1
C51A C 0.2224(16) 0.6623(11) 0.3671(8) 0.071(4) Uani 0.47(3) 1 d . . P B 2
H51C H 0.194369 0.706283 0.348730 0.085 Uiso 0.47(3) 1 calc R U P B 2
H51D H 0.281907 0.680428 0.386769 0.085 Uiso 0.47(3) 1 calc R U P B 2
C52 C 0.1976(16) 0.6639(10) 0.3997(5) 0.078(4) Uani 0.53(3) 1 d . . P B 1
H52A H 0.157848 0.706949 0.411572 0.094 Uiso 0.53(3) 1 calc R U P B 1
H52B H 0.251749 0.649990 0.423737 0.094 Uiso 0.53(3) 1 calc R U P B 1
C52A C 0.1432(19) 0.6325(13) 0.3985(6) 0.075(5) Uani 0.47(3) 1 d . . P B 2
H52C H 0.175238 0.608658 0.427220 0.090 Uiso 0.47(3) 1 calc R U P B 2
H52D H 0.097686 0.673990 0.407871 0.090 Uiso 0.47(3) 1 calc R U P B 2
C53 C 0.1294(16) 0.5954(12) 0.3868(7) 0.080(5) Uani 0.53(3) 1 d . . P B 1
H53A H 0.123714 0.561220 0.414289 0.096 Uiso 0.53(3) 1 calc R U P B 1
H53B H 0.060559 0.612380 0.375714 0.096 Uiso 0.53(3) 1 calc R U P B 1
C53A C 0.0862(17) 0.5747(10) 0.3687(7) 0.080(5) Uani 0.47(3) 1 d . . P B 2
H53C H 0.035247 0.599212 0.346737 0.096 Uiso 0.47(3) 1 calc R U P B 2
H53D H 0.051851 0.537116 0.388403 0.096 Uiso 0.47(3) 1 calc R U P B 2
C54 C 0.181(2) 0.5557(15) 0.3481(11) 0.072(4) Uani 0.53(3) 1 d . . P B 1
H54A H 0.211578 0.507000 0.359657 0.086 Uiso 0.53(3) 1 calc R U P B 1
H54B H 0.132487 0.544734 0.321257 0.086 Uiso 0.53(3) 1 calc R U P B 1
C54A C 0.170(2) 0.5376(15) 0.3425(10) 0.064(5) Uani 0.47(3) 1 d . . P B 2
H54C H 0.142595 0.517585 0.311752 0.077 Uiso 0.47(3) 1 calc R U P B 2
H54D H 0.200421 0.494795 0.361105 0.077 Uiso 0.47(3) 1 calc R U P B 2
C55 C 0.5167(5) 0.7238(3) 0.3225(2) 0.0819(17) Uani 1 1 d . . . . .
H55A H 0.462205 0.761503 0.315054 0.098 Uiso 1 1 calc R U . . .
H55B H 0.555323 0.715928 0.294039 0.098 Uiso 1 1 calc R U . . .
C56 C 0.5857(5) 0.7509(4) 0.3631(2) 0.0891(19) Uani 1 1 d . . . . .
H56A H 0.655055 0.730054 0.361234 0.107 Uiso 1 1 calc R U . . .
H56B H 0.589320 0.807339 0.364068 0.107 Uiso 1 1 calc R U . . .
C57 C 0.5357(5) 0.7201(3) 0.4049(2) 0.0826(16) Uani 1 1 d . . . . .
H57A H 0.476932 0.751868 0.412702 0.099 Uiso 1 1 calc R U . . .
H57B H 0.583995 0.716907 0.432792 0.099 Uiso 1 1 calc R U . . .
C58 C 0.5020(4) 0.6410(3) 0.38787(17) 0.0669(12) Uani 1 1 d . . . . .
H58A H 0.558089 0.603753 0.392368 0.080 Uiso 1 1 calc R U . . .
H58B H 0.443430 0.622909 0.405033 0.080 Uiso 1 1 calc R U . . .
O8 O 0.0711(11) 0.3730(7) 0.3227(4) 0.075(4) Uani 0.363(11) 1 d D U P C 1
C59 C 0.0265(12) 0.4076(7) 0.3639(4) 0.066(4) Uani 0.363(11) 1 d D U P C 1
H59A H 0.061266 0.456173 0.372309 0.079 Uiso 0.363(11) 1 calc R U P C 1
H59B H -0.046442 0.418396 0.356761 0.079 Uiso 0.363(11) 1 calc R U P C 1
C60 C 0.0603(18) 0.2908(11) 0.3302(6) 0.089(5) Uani 0.363(11) 1 d D U P C 1
H60A H 0.118757 0.263884 0.317544 0.107 Uiso 0.363(11) 1 calc R U P C 1
H60B H -0.002213 0.272515 0.312813 0.107 Uiso 0.363(11) 1 calc R U P C 1
C61 C 0.055(2) 0.2726(10) 0.3811(7) 0.093(6) Uani 0.363(11) 1 d D U P C 1
H61A H 0.118825 0.248863 0.394023 0.112 Uiso 0.363(11) 1 calc R U P C 1
H61B H -0.002547 0.238268 0.386666 0.112 Uiso 0.363(11) 1 calc R U P C 1
C62 C 0.0392(19) 0.3531(11) 0.4029(5) 0.094(5) Uani 0.363(11) 1 d D U P C 1
H62A H -0.021820 0.353058 0.421633 0.113 Uiso 0.363(11) 1 calc R U P C 1
H62B H 0.098644 0.367193 0.423954 0.113 Uiso 0.363(11) 1 calc R U P C 1
O8A O 0.0555(14) 0.2900(8) 0.3930(4) 0.169(5) Uani 0.637(11) 1 d D U P C 2
C59A C 0.0869(12) 0.3664(8) 0.3839(5) 0.123(4) Uani 0.637(11) 1 d D U P C 2
H59C H 0.160671 0.371379 0.391774 0.147 Uiso 0.637(11) 1 calc R U P C 2
H59D H 0.051034 0.402135 0.404178 0.147 Uiso 0.637(11) 1 calc R U P C 2
C60A C -0.0170(9) 0.2711(6) 0.3544(4) 0.097(3) Uani 0.637(11) 1 d D U P C 2
H60C H -0.020571 0.215276 0.349479 0.116 Uiso 0.637(11) 1 calc R U P C 2
H60D H -0.085514 0.290253 0.360692 0.116 Uiso 0.637(11) 1 calc R U P C 2
C61A C 0.0216(9) 0.3088(8) 0.3141(4) 0.104(4) Uani 0.637(11) 1 d D U P C 2
H61C H -0.033286 0.316771 0.289378 0.125 Uiso 0.637(11) 1 calc R U P C 2
H61D H 0.075935 0.278064 0.300819 0.125 Uiso 0.637(11) 1 calc R U P C 2
C62A C 0.064(2) 0.3868(10) 0.3328(6) 0.164(7) Uani 0.637(11) 1 d D U P C 2
H62C H 0.126192 0.401897 0.317147 0.197 Uiso 0.637(11) 1 calc R U P C 2
H62D H 0.012966 0.427987 0.329083 0.197 Uiso 0.637(11) 1 calc R U P C 2
O9 O 0.2464(7) 0.7531(5) 0.4727(3) 0.092(3) Uani 0.489(7) 1 d . U P D 1
C63 C 0.2743(15) 0.7066(12) 0.5124(6) 0.123(5) Uani 0.489(7) 1 d D U P D 1
H63A H 0.348456 0.712135 0.518602 0.148 Uiso 0.489(7) 1 calc R U P D 1
H63B H 0.261951 0.652945 0.502690 0.148 Uiso 0.489(7) 1 calc R U P D 1
C64 C 0.1674(11) 0.8029(9) 0.4876(5) 0.098(4) Uani 0.489(7) 1 d D U P D 1
H64A H 0.099164 0.785802 0.475747 0.118 Uiso 0.489(7) 1 calc R U P D 1
H64B H 0.178227 0.856454 0.478019 0.118 Uiso 0.489(7) 1 calc R U P D 1
C65 C 0.183(2) 0.7925(13) 0.5403(7) 0.134(6) Uani 0.489(7) 1 d D U P D 1
H65A H 0.117335 0.800821 0.554243 0.161 Uiso 0.489(7) 1 calc R U P D 1
H65B H 0.229518 0.833541 0.552329 0.161 Uiso 0.489(7) 1 calc R U P D 1
C66 C 0.226(2) 0.7175(16) 0.5592(8) 0.162(7) Uani 0.489(7) 1 d D U P D 1
H66A H 0.173298 0.679110 0.565562 0.194 Uiso 0.489(7) 1 calc R U P D 1
H66B H 0.275292 0.723042 0.586562 0.194 Uiso 0.489(7) 1 calc R U P D 1
O9A O 0.1249(8) 0.6942(7) 0.5098(4) 0.115(3) Uani 0.511(7) 1 d . U P D 2
C63A C 0.2054(15) 0.6914(10) 0.5338(7) 0.120(5) Uani 0.511(7) 1 d D U P D 2
H63C H 0.259828 0.675008 0.513480 0.144 Uiso 0.511(7) 1 calc R U P D 2
H63D H 0.199517 0.652363 0.558618 0.144 Uiso 0.511(7) 1 calc R U P D 2
C64A C 0.0960(12) 0.7607(10) 0.5047(5) 0.105(4) Uani 0.511(7) 1 d D U P D 2
H64C H 0.024957 0.764109 0.513974 0.126 Uiso 0.511(7) 1 calc R U P D 2
H64D H 0.096217 0.773947 0.470854 0.126 Uiso 0.511(7) 1 calc R U P D 2
C65A C 0.1552(15) 0.8161(10) 0.5311(7) 0.119(5) Uani 0.511(7) 1 d D U P D 2
H65C H 0.113352 0.843925 0.553247 0.142 Uiso 0.511(7) 1 calc R U P D 2
H65D H 0.185851 0.853356 0.509870 0.142 Uiso 0.511(7) 1 calc R U P D 2
C66A C 0.2365(12) 0.7685(9) 0.5574(6) 0.103(4) Uani 0.511(7) 1 d D U P D 2
H66C H 0.229128 0.768094 0.591904 0.123 Uiso 0.511(7) 1 calc R U P D 2
H66D H 0.306083 0.784347 0.550541 0.123 Uiso 0.511(7) 1 calc R U P D 2
O10 O 0.1260(15) 0.1281(11) 0.0176(6) 0.137(5) Uani 0.454(12) 1 d . U P E 1
C67 C 0.1570(16) 0.1503(9) 0.0753(6) 0.105(5) Uani 0.454(12) 1 d D . P E 1
H67A H 0.230806 0.160149 0.079713 0.126 Uiso 0.454(12) 1 calc R U P E 1
H67B H 0.120471 0.196993 0.084203 0.126 Uiso 0.454(12) 1 calc R U P E 1
C68 C 0.1306(11) 0.0904(9) 0.1032(4) 0.085(4) Uani 0.454(12) 1 d D . P E 1
H68A H 0.063701 0.100819 0.115882 0.102 Uiso 0.454(12) 1 calc R U P E 1
H68B H 0.181084 0.085456 0.130125 0.102 Uiso 0.454(12) 1 calc R U P E 1
C69 C 0.1252(15) 0.0146(9) 0.0753(6) 0.101(5) Uani 0.454(12) 1 d D . P E 1
H69A H 0.055818 -0.007058 0.074156 0.121 Uiso 0.454(12) 1 calc R U P E 1
H69B H 0.173479 -0.023375 0.089388 0.121 Uiso 0.454(12) 1 calc R U P E 1
C70 C 0.156(3) 0.0403(15) 0.0240(9) 0.173(14) Uani 0.454(12) 1 d D . P E 1
H70A H 0.230276 0.033679 0.021160 0.208 Uiso 0.454(12) 1 calc R U P E 1
H70B H 0.120046 0.008965 -0.000595 0.208 Uiso 0.454(12) 1 calc R U P E 1
O10A O 0.1194(18) 0.1318(14) 0.0423(10) 0.215(8) Uani 0.546(12) 1 d D U P E 2
C67A C 0.201(2) 0.1027(15) 0.0729(8) 0.175(9) Uani 0.546(12) 1 d D . P E 2
H67C H 0.268180 0.122215 0.065239 0.210 Uiso 0.546(12) 1 calc R U P E 2
H67D H 0.189795 0.110613 0.106764 0.210 Uiso 0.546(12) 1 calc R U P E 2
C68A C 0.1834(16) 0.0264(12) 0.0581(7) 0.123(5) Uani 0.546(12) 1 d . . P E 2
H68C H 0.246358 0.007080 0.044963 0.148 Uiso 0.546(12) 1 calc R U P E 2
H68D H 0.170949 -0.004725 0.086205 0.148 Uiso 0.546(12) 1 calc R U P E 2
C69A C 0.1041(16) 0.0142(13) 0.0249(6) 0.135(6) Uani 0.546(12) 1 d . . P E 2
H69C H 0.059059 -0.026044 0.036442 0.162 Uiso 0.546(12) 1 calc R U P E 2
H69D H 0.131464 -0.003975 -0.004766 0.162 Uiso 0.546(12) 1 calc R U P E 2
C70A C 0.0478(17) 0.0805(13) 0.0160(8) 0.165(8) Uani 0.546(12) 1 d D . P E 2
H70C H -0.019588 0.078806 0.029595 0.198 Uiso 0.546(12) 1 calc R U P E 2
H70D H 0.040127 0.093022 -0.017975 0.198 Uiso 0.546(12) 1 calc R U P E 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
Tm1 O2 2.088(3) . ?
Tm1 O3 2.087(3) . ?
Tm1 O4 2.103(3) . ?
Tm1 O5 2.395(3) . ?
Tm1 O6 2.369(3) . ?
Tm1 O7 2.405(3) . ?
O1 H1 0.8400 . ?
O1 C10 1.382(6) . ?
O2 C18 1.345(5) . ?
O3 C41 1.337(5) . ?
O4 C33 1.350(6) . ?
O5 C47 1.459(6) . ?
O5 C50 1.459(6) . ?
O6 C51 1.506(16) . ?
O6 C51A 1.459(19) . ?
O6 C54 1.35(2) . ?
O6 C54A 1.64(2) . ?
O7 C55 1.468(6) . ?
O7 C58 1.452(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.537(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.560(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.530(7) . ?
C4 C5 1.539(6) . ?
C5 C6 1.393(7) . ?
C5 C10 1.405(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(7) . ?
C7 C8 1.368(8) . ?
C7 C11 1.516(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(7) . ?
C9 C10 1.399(6) . ?
C9 C12 1.514(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(7) . ?
C13 C14 1.390(7) . ?
C13 C18 1.416(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 C16 1.390(7) . ?
C15 C23 1.519(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(7) . ?
C17 C18 1.417(6) . ?
C17 C19 1.549(7) . ?
C19 C20 1.528(8) . ?
C19 C21 1.532(7) . ?
C19 C22 1.524(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.534(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.534(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.545(7) . ?
C27 C28 1.541(6) . ?
C28 C29 1.396(7) . ?
C28 C33 1.426(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 C31 1.388(6) . ?
C30 C34 1.522(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C32 C33 1.420(6) . ?
C32 C35 1.526(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(6) . ?
C36 C37 1.393(6) . ?
C36 C41 1.413(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(6) . ?
C38 C39 1.396(7) . ?
C38 C42 1.512(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(6) . ?
C40 C41 1.422(6) . ?
C40 C43 1.535(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.540(6) . ?
C43 C45 1.536(6) . ?
C43 C46 1.536(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.438(11) . ?
C47 C48A 1.470(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.51(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.46(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.62(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.462(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.524(16) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.51(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.53(2) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.49(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.50(3) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.51(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.506(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.493(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.527(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.471(16) . ?
O8 C60 1.46(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.468(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.488(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.560(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.431(13) . ?
O8A C60A 1.451(13) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.510(15) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.440(12) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.560(15) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.423(18) . ?
O9 C64 1.444(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.523(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.511(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.515(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.229(18) . ?
O9A C64A 1.232(18) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.553(16) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.431(16) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.523(16) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.71(2) . ?
O10 C70 1.60(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.37(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.54(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.60(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.437(18) . ?
O10A C70A 1.476(18) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.42(3) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.38(3) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.40(3) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tm1 O4 100.01(12) . . ?
O2 Tm1 O5 84.96(12) . . ?
O2 Tm1 O6 170.92(12) . . ?
O2 Tm1 O7 94.04(12) . . ?
O3 Tm1 O2 103.23(12) . . ?
O3 Tm1 O4 98.49(12) . . ?
O3 Tm1 O5 86.80(11) . . ?
O3 Tm1 O6 83.07(12) . . ?
O3 Tm1 O7 155.43(12) . . ?
O4 Tm1 O5 171.64(11) . . ?
O4 Tm1 O6 85.32(13) . . ?
O4 Tm1 O7 95.50(11) . . ?
O5 Tm1 O7 77.34(11) . . ?
O6 Tm1 O5 88.92(12) . . ?
O6 Tm1 O7 78.05(12) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Tm1 156.8(3) . . ?
C41 O3 Tm1 150.1(3) . . ?
C33 O4 Tm1 147.7(2) . . ?
C47 O5 Tm1 125.5(3) . . ?
C47 O5 C50 107.3(4) . . ?
C50 O5 Tm1 126.9(3) . . ?
C51 O6 Tm1 126.0(7) . . ?
C51A O6 Tm1 146.1(10) . . ?
C51A O6 C54A 100.7(12) . . ?
C54 O6 Tm1 121.4(11) . . ?
C54 O6 C51 112.6(12) . . ?
C54A O6 Tm1 112.4(9) . . ?
C55 O7 Tm1 124.5(3) . . ?
C58 O7 Tm1 126.4(3) . . ?
C58 O7 C55 108.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 109.9(4) . . ?
C1 C4 C5 110.0(4) . . ?
C3 C4 C1 108.3(4) . . ?
C3 C4 C2 106.3(4) . . ?
C3 C4 C5 112.1(4) . . ?
C5 C4 C2 110.1(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 C10 117.4(4) . . ?
C10 C5 C4 121.4(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.5(4) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C11 120.0(5) . . ?
C8 C7 C6 118.0(5) . . ?
C8 C7 C11 122.1(5) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.3(5) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C12 119.9(5) . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 C12 121.8(5) . . ?
O1 C10 C5 117.1(4) . . ?
O1 C10 C9 121.4(4) . . ?
C9 C10 C5 121.5(4) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.2 . . ?
C9 C12 H12B 108.2 . . ?
C9 C12 C13 116.5(4) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 C18 119.9(4) . . ?
C18 C13 C12 118.4(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(5) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 C23 121.9(5) . . ?
C16 C15 C23 120.3(5) . . ?
C15 C16 H16 118.4 . . ?
C15 C16 C17 123.3(5) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 118.0(4) . . ?
C16 C17 C19 120.6(4) . . ?
C18 C17 C19 121.3(4) . . ?
O2 C18 C13 118.9(4) . . ?
O2 C18 C17 121.9(4) . . ?
C13 C18 C17 119.1(4) . . ?
C20 C19 C17 108.3(4) . . ?
C20 C19 C21 107.0(4) . . ?
C21 C19 C17 112.2(4) . . ?
C22 C19 C17 112.3(4) . . ?
C22 C19 C20 109.9(5) . . ?
C22 C19 C21 107.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C26 107.4(4) . . ?
C24 C27 C28 112.6(4) . . ?
C25 C27 C24 107.1(4) . . ?
C25 C27 C26 110.9(4) . . ?
C25 C27 C28 108.5(4) . . ?
C28 C27 C26 110.3(4) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 C33 118.2(4) . . ?
C33 C28 C27 121.6(4) . . ?
C28 C29 H29 118.0 . . ?
C30 C29 C28 124.0(4) . . ?
C30 C29 H29 118.0 . . ?
C29 C30 C31 116.6(4) . . ?
C29 C30 C34 122.2(4) . . ?
C31 C30 C34 121.2(4) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(4) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 C35 118.9(4) . . ?
C33 C32 C35 120.8(4) . . ?
O4 C33 C28 121.9(4) . . ?
O4 C33 C32 120.1(4) . . ?
C32 C33 C28 118.1(4) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.5 . . ?
C32 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C32 115.1(3) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C37 C36 C35 119.0(4) . . ?
C37 C36 C41 119.9(4) . . ?
C41 C36 C35 121.1(4) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 C42 121.3(4) . . ?
C39 C38 C42 121.3(4) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.3(4) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 117.7(4) . . ?
C39 C40 C43 120.5(4) . . ?
C41 C40 C43 121.7(4) . . ?
O3 C41 C36 119.4(4) . . ?
O3 C41 C40 121.2(4) . . ?
C36 C41 C40 119.4(4) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.6(4) . . ?
C40 C43 C45 111.2(4) . . ?
C40 C43 C46 108.9(4) . . ?
C45 C43 C44 107.1(4) . . ?
C46 C43 C44 107.2(4) . . ?
C46 C43 C45 109.7(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.3 . . ?
O5 C47 H47B 109.3 . . ?
O5 C47 H47C 111.5 . . ?
O5 C47 H47D 111.5 . . ?
O5 C47 C48A 101.4(7) . . ?
H47A C47 H47B 108.0 . . ?
H47C C47 H47D 109.3 . . ?
C48 C47 O5 111.6(6) . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C48A C47 H47C 111.5 . . ?
C48A C47 H47D 111.5 . . ?
C47 C48 H48A 111.6 . . ?
C47 C48 H48B 111.6 . . ?
C47 C48 C49 100.8(12) . . ?
H48A C48 H48B 109.4 . . ?
C49 C48 H48A 111.6 . . ?
C49 C48 H48B 111.6 . . ?
C47 C48A H48C 108.9 . . ?
C47 C48A H48D 108.9 . . ?
H48C C48A H48D 107.7 . . ?
C49A C48A C47 113.3(13) . . ?
C49A C48A H48C 108.9 . . ?
C49A C48A H48D 108.9 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C48 C49 C50 109.7(14) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C48A C49A H49C 112.3 . . ?
C48A C49A H49D 112.3 . . ?
C48A C49A C50 97.3(17) . . ?
H49C C49A H49D 109.9 . . ?
C50 C49A H49C 112.3 . . ?
C50 C49A H49D 112.3 . . ?
O5 C50 C49 100.5(9) . . ?
O5 C50 C49A 111.8(12) . . ?
O5 C50 H50A 111.7 . . ?
O5 C50 H50B 111.7 . . ?
O5 C50 H50C 109.3 . . ?
O5 C50 H50D 109.3 . . ?
C49 C50 H50A 111.7 . . ?
C49 C50 H50B 111.7 . . ?
C49A C50 H50C 109.3 . . ?
C49A C50 H50D 109.3 . . ?
H50A C50 H50B 109.4 . . ?
H50C C50 H50D 107.9 . . ?
O6 C51 H51A 112.1 . . ?
O6 C51 H51B 112.1 . . ?
O6 C51 C52 98.3(11) . . ?
H51A C51 H51B 109.7 . . ?
C52 C51 H51A 112.1 . . ?
C52 C51 H51B 112.1 . . ?
O6 C51A H51C 109.3 . . ?
O6 C51A H51D 109.3 . . ?
O6 C51A C52A 111.6(14) . . ?
H51C C51A H51D 108.0 . . ?
C52A C51A H51C 109.3 . . ?
C52A C51A H51D 109.3 . . ?
C51 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C51 C52 C53 102.7(11) . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
C51A C52A H52C 110.9 . . ?
C51A C52A H52D 110.9 . . ?
H52C C52A H52D 109.0 . . ?
C53A C52A C51A 104.1(14) . . ?
C53A C52A H52C 110.9 . . ?
C53A C52A H52D 110.9 . . ?
C52 C53 H53A 110.9 . . ?
C52 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
C54 C53 C52 104.5(12) . . ?
C54 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
C52A C53A H53C 111.3 . . ?
C52A C53A H53D 111.3 . . ?
C52A C53A C54A 102.2(15) . . ?
H53C C53A H53D 109.2 . . ?
C54A C53A H53C 111.3 . . ?
C54A C53A H53D 111.3 . . ?
O6 C54 C53 106.5(14) . . ?
O6 C54 H54A 110.4 . . ?
O6 C54 H54B 110.4 . . ?
C53 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
O6 C54A H54C 110.4 . . ?
O6 C54A H54D 110.4 . . ?
C53A C54A O6 106.7(15) . . ?
C53A C54A H54C 110.4 . . ?
C53A C54A H54D 110.4 . . ?
H54C C54A H54D 108.6 . . ?
O7 C55 H55A 110.6 . . ?
O7 C55 H55B 110.6 . . ?
O7 C55 C56 105.5(4) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
C57 C56 C55 102.7(5) . . ?
C57 C56 H56A 111.2 . . ?
C57 C56 H56B 111.2 . . ?
C56 C57 H57A 111.3 . . ?
C56 C57 H57B 111.3 . . ?
C56 C57 C58 102.2(5) . . ?
H57A C57 H57B 109.2 . . ?
C58 C57 H57A 111.3 . . ?
C58 C57 H57B 111.3 . . ?
O7 C58 C57 104.3(4) . . ?
O7 C58 H58A 110.9 . . ?
O7 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C60 O8 C59 104.1(11) . . ?
O8 C59 H59A 110.2 . . ?
O8 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C62 C59 O8 107.4(10) . . ?
C62 C59 H59A 110.2 . . ?
C62 C59 H59B 110.2 . . ?
O8 C60 H60A 109.4 . . ?
O8 C60 H60B 109.4 . . ?
O8 C60 C61 111.3(14) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C60 C61 H61A 111.4 . . ?
C60 C61 H61B 111.4 . . ?
C60 C61 C62 102.0(12) . . ?
H61A C61 H61B 109.2 . . ?
C62 C61 H61A 111.4 . . ?
C62 C61 H61B 111.4 . . ?
C59 C62 C61 107.5(11) . . ?
C59 C62 H62A 110.2 . . ?
C59 C62 H62B 110.2 . . ?
C61 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C59A O8A C60A 105.2(10) . . ?
O8A C59A H59C 109.5 . . ?
O8A C59A H59D 109.5 . . ?
O8A C59A C62A 110.7(10) . . ?
H59C C59A H59D 108.1 . . ?
C62A C59A H59C 109.5 . . ?
C62A C59A H59D 109.5 . . ?
O8A C60A H60C 110.9 . . ?
O8A C60A H60D 110.9 . . ?
H60C C60A H60D 108.9 . . ?
C61A C60A O8A 104.4(9) . . ?
C61A C60A H60C 110.9 . . ?
C61A C60A H60D 110.9 . . ?
C60A C61A H61C 110.6 . . ?
C60A C61A H61D 110.6 . . ?
C60A C61A C62A 105.6(10) . . ?
H61C C61A H61D 108.8 . . ?
C62A C61A H61C 110.6 . . ?
C62A C61A H61D 110.6 . . ?
C59A C62A C61A 99.6(9) . . ?
C59A C62A H62C 111.9 . . ?
C59A C62A H62D 111.9 . . ?
C61A C62A H62C 111.9 . . ?
C61A C62A H62D 111.9 . . ?
H62C C62A H62D 109.6 . . ?
C63 O9 C64 105.7(12) . . ?
O9 C63 H63A 107.0 . . ?
O9 C63 H63B 107.0 . . ?
O9 C63 C66 121.3(16) . . ?
H63A C63 H63B 106.8 . . ?
C66 C63 H63A 107.0 . . ?
C66 C63 H63B 107.0 . . ?
O9 C64 H64A 112.0 . . ?
O9 C64 H64B 112.0 . . ?
O9 C64 C65 99.0(14) . . ?
H64A C64 H64B 109.7 . . ?
C65 C64 H64A 112.0 . . ?
C65 C64 H64B 112.0 . . ?
C64 C65 H65A 107.6 . . ?
C64 C65 H65B 107.6 . . ?
C64 C65 C66 119.0(18) . . ?
H65A C65 H65B 107.0 . . ?
C66 C65 H65A 107.6 . . ?
C66 C65 H65B 107.6 . . ?
C63 C66 H66A 114.0 . . ?
C63 C66 H66B 114.0 . . ?
C65 C66 C63 87.9(17) . . ?
C65 C66 H66A 114.0 . . ?
C65 C66 H66B 114.0 . . ?
H66A C66 H66B 111.2 . . ?
C63A O9A C64A 110.8(14) . . ?
O9A C63A H63C 108.8 . . ?
O9A C63A H63D 108.8 . . ?
O9A C63A C66A 113.8(15) . . ?
H63C C63A H63D 107.7 . . ?
C66A C63A H63C 108.8 . . ?
C66A C63A H63D 108.8 . . ?
O9A C64A H64C 108.5 . . ?
O9A C64A H64D 108.5 . . ?
O9A C64A C65A 115.1(15) . . ?
H64C C64A H64D 107.5 . . ?
C65A C64A H64C 108.5 . . ?
C65A C64A H64D 108.5 . . ?
C64A C65A H65C 111.1 . . ?
C64A C65A H65D 111.1 . . ?
C64A C65A C66A 103.5(14) . . ?
H65C C65A H65D 109.0 . . ?
C66A C65A H65C 111.1 . . ?
C66A C65A H65D 111.1 . . ?
C63A C66A H66C 112.6 . . ?
C63A C66A H66D 112.6 . . ?
C65A C66A C63A 95.9(13) . . ?
C65A C66A H66C 112.6 . . ?
C65A C66A H66D 112.6 . . ?
H66C C66A H66D 110.1 . . ?
C70 O10 C67 93.8(14) . . ?
O10 C67 H67A 109.9 . . ?
O10 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 O10 108.9(12) . . ?
C68 C67 H67A 109.9 . . ?
C68 C67 H67B 109.9 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C67 C68 C69 111.6(12) . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
C68 C69 C70 102.6(12) . . ?
H69A C69 H69B 109.2 . . ?
C70 C69 H69A 111.2 . . ?
C70 C69 H69B 111.2 . . ?
O10 C70 C69 107.3(13) . . ?
O10 C70 H70A 110.3 . . ?
O10 C70 H70B 110.3 . . ?
C69 C70 H70A 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.5 . . ?
C67A O10A C70A 122(2) . . ?
O10A C67A H67C 113.1 . . ?
O10A C67A H67D 113.1 . . ?
H67C C67A H67D 110.5 . . ?
C68A C67A O10A 93(2) . . ?
C68A C67A H67C 113.1 . . ?
C68A C67A H67D 113.1 . . ?
C67A C68A H68C 108.1 . . ?
C67A C68A H68D 108.1 . . ?
H68C C68A H68D 107.3 . . ?
C69A C68A C67A 117(2) . . ?
C69A C68A H68C 108.1 . . ?
C69A C68A H68D 108.1 . . ?
C68A C69A H69C 109.3 . . ?
C68A C69A H69D 109.3 . . ?
C68A C69A C70A 112(2) . . ?
H69C C69A H69D 108.0 . . ?
C70A C69A H69C 109.3 . . ?
C70A C69A H69D 109.3 . . ?
O10A C70A H70C 112.6 . . ?
O10A C70A H70D 112.6 . . ?
C69A C70A O10A 95.6(19) . . ?
C69A C70A H70C 112.6 . . ?
C69A C70A H70D 112.6 . . ?
H70C C70A H70D 110.1 . . ?

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
Tm1 O2 C18 C13 60.1(9) . . . . ?
Tm1 O2 C18 C17 -121.4(6) . . . . ?
Tm1 O3 C41 C36 -10.6(8) . . . . ?
Tm1 O3 C41 C40 170.5(4) . . . . ?
Tm1 O4 C33 C28 -163.8(4) . . . . ?
Tm1 O4 C33 C32 17.0(7) . . . . ?
Tm1 O5 C47 C48 139.4(7) . . . . ?
Tm1 O5 C47 C48A -177.4(8) . . . . ?
Tm1 O5 C50 C49 -151.8(13) . . . . ?
Tm1 O5 C50 C49A -163.7(17) . . . . ?
Tm1 O6 C51 C52 -147.0(8) . . . . ?
Tm1 O6 C51A C52A -156.8(9) . . . . ?
Tm1 O6 C54 C53 166.2(14) . . . . ?
Tm1 O6 C54A C53A -173.8(15) . . . . ?
Tm1 O7 C55 C56 -166.4(4) . . . . ?
Tm1 O7 C58 C57 -168.5(3) . . . . ?
O5 C47 C48 C49 28.5(15) . . . . ?
O5 C47 C48A C49A -26(2) . . . . ?
O6 C51 C52 C53 -37.6(13) . . . . ?
O6 C51A C52A C53A -31.7(19) . . . . ?
O7 C55 C56 C57 -30.7(7) . . . . ?
C1 C4 C5 C6 115.5(5) . . . . ?
C1 C4 C5 C10 -64.2(6) . . . . ?
C2 C4 C5 C6 -123.3(5) . . . . ?
C2 C4 C5 C10 57.1(6) . . . . ?
C3 C4 C5 C6 -5.2(6) . . . . ?
C3 C4 C5 C10 175.2(4) . . . . ?
C4 C5 C6 C7 178.2(4) . . . . ?
C4 C5 C10 O1 3.1(6) . . . . ?
C4 C5 C10 C9 -178.3(4) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C5 C6 C7 C11 -179.8(4) . . . . ?
C6 C5 C10 O1 -176.6(4) . . . . ?
C6 C5 C10 C9 2.0(6) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C8 C9 C10 -1.6(7) . . . . ?
C7 C8 C9 C12 -177.8(5) . . . . ?
C8 C9 C10 O1 178.3(4) . . . . ?
C8 C9 C10 C5 -0.2(7) . . . . ?
C8 C9 C12 C13 -60.8(7) . . . . ?
C9 C12 C13 C14 -25.9(8) . . . . ?
C9 C12 C13 C18 156.5(5) . . . . ?
C10 C5 C6 C7 -2.1(7) . . . . ?
C10 C9 C12 C13 123.1(5) . . . . ?
C11 C7 C8 C9 -178.2(5) . . . . ?
C12 C9 C10 O1 -5.5(7) . . . . ?
C12 C9 C10 C5 175.9(4) . . . . ?
C12 C13 C14 C15 -178.7(5) . . . . ?
C12 C13 C18 O2 -1.7(7) . . . . ?
C12 C13 C18 C17 179.8(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C13 C14 C15 C23 -176.5(5) . . . . ?
C14 C13 C18 O2 -179.4(4) . . . . ?
C14 C13 C18 C17 2.1(7) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C19 -175.2(4) . . . . ?
C16 C17 C18 O2 179.4(4) . . . . ?
C16 C17 C18 C13 -2.1(6) . . . . ?
C16 C17 C19 C20 110.6(5) . . . . ?
C16 C17 C19 C21 -7.3(6) . . . . ?
C16 C17 C19 C22 -127.8(5) . . . . ?
C18 C13 C14 C15 -1.1(7) . . . . ?
C18 C17 C19 C20 -65.7(6) . . . . ?
C18 C17 C19 C21 176.4(4) . . . . ?
C18 C17 C19 C22 55.9(6) . . . . ?
C19 C17 C18 O2 -4.2(7) . . . . ?
C19 C17 C18 C13 174.3(4) . . . . ?
C23 C15 C16 C17 176.5(5) . . . . ?
C24 C27 C28 C29 -0.7(6) . . . . ?
C24 C27 C28 C33 -178.9(4) . . . . ?
C25 C27 C28 C29 117.7(5) . . . . ?
C25 C27 C28 C33 -60.5(6) . . . . ?
C26 C27 C28 C29 -120.7(5) . . . . ?
C26 C27 C28 C33 61.1(6) . . . . ?
C27 C28 C29 C30 -176.8(4) . . . . ?
C27 C28 C33 O4 -4.5(6) . . . . ?
C27 C28 C33 C32 174.8(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C28 C29 C30 C34 -178.9(4) . . . . ?
C29 C28 C33 O4 177.3(4) . . . . ?
C29 C28 C33 C32 -3.4(6) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C30 C31 C32 C35 177.3(4) . . . . ?
C31 C32 C33 O4 -177.4(4) . . . . ?
C31 C32 C33 C28 3.3(6) . . . . ?
C31 C32 C35 C36 77.6(5) . . . . ?
C32 C35 C36 C37 -79.9(5) . . . . ?
C32 C35 C36 C41 101.5(5) . . . . ?
C33 C28 C29 C30 1.4(7) . . . . ?
C33 C32 C35 C36 -104.0(5) . . . . ?
C34 C30 C31 C32 178.7(4) . . . . ?
C35 C32 C33 O4 4.3(6) . . . . ?
C35 C32 C33 C28 -175.0(4) . . . . ?
C35 C36 C37 C38 -179.6(4) . . . . ?
C35 C36 C41 O3 -3.9(6) . . . . ?
C35 C36 C41 C40 175.0(4) . . . . ?
C36 C37 C38 C39 4.1(7) . . . . ?
C36 C37 C38 C42 -178.2(5) . . . . ?
C37 C36 C41 O3 177.5(4) . . . . ?
C37 C36 C41 C40 -3.6(6) . . . . ?
C37 C38 C39 C40 -2.7(7) . . . . ?
C38 C39 C40 C41 -1.7(7) . . . . ?
C38 C39 C40 C43 173.8(4) . . . . ?
C39 C40 C41 O3 -176.3(4) . . . . ?
C39 C40 C41 C36 4.8(6) . . . . ?
C39 C40 C43 C44 0.9(6) . . . . ?
C39 C40 C43 C45 121.2(4) . . . . ?
C39 C40 C43 C46 -117.8(4) . . . . ?
C41 C36 C37 C38 -1.0(7) . . . . ?
C41 C40 C43 C44 176.3(4) . . . . ?
C41 C40 C43 C45 -63.5(5) . . . . ?
C41 C40 C43 C46 57.5(5) . . . . ?
C42 C38 C39 C40 179.6(5) . . . . ?
C43 C40 C41 O3 8.2(6) . . . . ?
C43 C40 C41 C36 -170.6(4) . . . . ?
C47 O5 C50 C49 22.4(13) . . . . ?
C47 O5 C50 C49A 10.5(18) . . . . ?
C47 C48 C49 C50 -13(2) . . . . ?
C47 C48A C49A C50 31(3) . . . . ?
C48 C49 C50 O5 -6(2) . . . . ?
C48A C49A C50 O5 -24(2) . . . . ?
C50 O5 C47 C48 -34.8(9) . . . . ?
C50 O5 C47 C48A 8.3(10) . . . . ?
C51 O6 C54 C53 -15(3) . . . . ?
C51 C52 C53 C54 32(2) . . . . ?
C51A O6 C54A C53A 14(2) . . . . ?
C51A C52A C53A C54A 38(2) . . . . ?
C52 C53 C54 O6 -11(3) . . . . ?
C52A C53A C54A O6 -32(2) . . . . ?
C54 O6 C51 C52 34(2) . . . . ?
C54A O6 C51A C52A 11(2) . . . . ?
C55 O7 C58 C57 16.7(6) . . . . ?
C55 C56 C57 C58 40.2(7) . . . . ?
C56 C57 C58 O7 -35.4(6) . . . . ?
C58 O7 C55 C56 8.5(7) . . . . ?
O8 C59 C62 C61 -21(2) . . . . ?
O8 C60 C61 C62 12(3) . . . . ?
C59 O8 C60 C61 -25(2) . . . . ?
C60 O8 C59 C62 28(2) . . . . ?
C60 C61 C62 C59 6(3) . . . . ?
O8A C59A C62A C61A -3(2) . . . . ?
O8A C60A C61A C62A -38.3(17) . . . . ?
C59A O8A C60A C61A 35.8(18) . . . . ?
C60A O8A C59A C62A -19(2) . . . . ?
C60A C61A C62A C59A 25(2) . . . . ?
O9 C63 C66 C65 -13(3) . . . . ?
O9 C64 C65 C66 -29(3) . . . . ?
C63 O9 C64 C65 16.3(17) . . . . ?
C64 O9 C63 C66 -2(3) . . . . ?
C64 C65 C66 C63 25(3) . . . . ?
O9A C63A C66A C65A -9(2) . . . . ?
O9A C64A C65A C66A 0(2) . . . . ?
C63A O9A C64A C65A -6(2) . . . . ?
C64A O9A C63A C66A 10(2) . . . . ?
C64A C65A C66A C63A 5.1(19) . . . . ?
O10 C67 C68 C69 24(2) . . . . ?
C67 O10 C70 C69 36(2) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 O10 -27(3) . . . . ?
C70 O10 C67 C68 -37(2) . . . . ?
O10A C67A C68A C69A -1(3) . . . . ?
C67A O10A C70A C69A -12(3) . . . . ?
C67A C68A C69A C70A -7(3) . . . . ?
C68A C69A C70A O10A 10(3) . . . . ?
C70A O10A C67A C68A 8(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_6                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.943 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT420_6                   
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
####################################################################### 
# 
# 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_complex10
_database_code_depnum_ccdc_archive 'CCDC 2099588'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H41 Al O3, C7 H8'
_chemical_formula_sum            'C35 H49 Al O3'
_chemical_formula_weight         544.72
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.725(3)
_cell_length_b                   16.410(3)
_cell_length_c                   24.286(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                90
_cell_volume                     6325(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.685
_cell_measurement_theta_min      1.767
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38583
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.685
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4767
_reflns_number_total             5741
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.027
_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)+(0.0841P)²+3.1808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H28A(0.85) H28B(0.85) H28C(0.15) H28D(0.15) H26A(0.85) H26B(0.85)
 H26C(0.15) H26D(0.15) C27(0.85) H27A(0.85) H27B(0.85) C27A(0.15) H27C(0.15)
 H27D(0.15)
 Fixed Uiso: H12A(0.045) H12B(0.045) H14(0.045) H17(0.045) H9(0.045) H6(0.046)
 H22A(0.063) H22B(0.063) H22C(0.063) H2A(0.068) H2B(0.068) H2C(0.068)
 H8A(0.066) H8B(0.066) H8C(0.066) H21A(0.067) H21B(0.067) H21C(0.067)
 H25A(0.06) H25B(0.06) H3A(0.067) H3B(0.067) H3C(0.067) H24A(0.069) H24B(0.069)
 H24C(0.069) H23A(0.071) H23B(0.071) H23C(0.071) H16A(0.069) H16B(0.069)
 H16C(0.069) H1A(0.07) H1B(0.07) H1C(0.07) H34(0.06) H32(0.065) H29(0.069)
 H28A(0.069) H28B(0.069) H28C(0.069) H28D(0.069) H26A(0.07) H26B(0.07)
 H26C(0.07) H26D(0.07) H30(0.069) H31(0.069) H35A(0.092) H35B(0.092)
 H35C(0.092) H27A(0.071) H27B(0.071) H27C(0.075) H27D(0.075) H8AA(0.069)
 H8AB(0.069) H8AC(0.069) H35D(0.133) H35E(0.133) H35F(0.133)
 Fixed X: H12A(0.399287) H12B(0.33709) H14(0.433115) H17(0.437548)
 H9(0.346681) H6(0.098035) H22A(0.36502) H22B(0.442066) H22C(0.355143) H2A(-
 0.087644) H2B(-0.01563) H2C(-0.025701) H8A(0.238713) H8B(0.206978)
 H8C(0.303561) H21A(0.369846) H21B(0.449869) H21C(0.37057) H25A(0.27781)
 H25B(0.186272) H3A(0.053903) H3B(0.038767) H3C(-0.039413) H24A(0.104444)
 H24B(0.157306) H24C(0.087481) H23A(0.22568) H23B(0.233393) H23C(0.237858)
 H16A(0.55251) H16B(0.469611) H16C(0.497449) H1A(0.010203) H1B(0.043442) H1C(-
 0.052348) H34(0.555878) H32(0.66776) H29(0.509625) H28A(0.266512)
 H28B(0.349399) H28C(0.277297) H28D(0.365268) H26A(0.30684) H26B(0.234826)
 H26C(0.237004) H26D(0.330507) H30(0.54216) H31(0.621416) H35A(0.686667)
 H35B(0.664787) H35C(0.59432) H27A(0.355104) H27B(0.400045) H27C(0.354923)
 H27D(0.257131) H8AA(0.283002) H8AB(0.187453) H8AC(0.259379) H35D(0.634862)
 H35E(0.703151) H35F(0.610088)
 Fixed Y: H12A(0.343384) H12B(0.279839) H14(0.472012) H17(0.464969)
 H9(0.454083) H6(0.48196) H22A(0.21615) H22B(0.240188) H22C(0.2094)
 H2A(0.395267) H2B(0.401564) H2C(0.472205) H8A(0.597678) H8B(0.538507)
 H8C(0.536767) H21A(0.430365) H21B(0.371222) H21C(0.346791) H25A(0.173534)
 H25B(0.136054) H3A(0.245129) H3B(0.26424) H3C(0.261858) H24A(0.219813)
 H24B(0.136796) H24C(0.154294) H23A(0.301152) H23B(0.388171) H23C(0.3066)
 H16A(0.544749) H16B(0.596608) H16C(0.581938) H1A(0.446046) H1B(0.358279)
 H1C(0.369557) H34(0.339126) H32(0.20358) H29(0.219376) H28A(0.039812)
 H28B(0.095519) H28C(0.056286) H28D(0.090625) H26A(0.044735) H26B(0.007423)
 H26C(0.016519) H26D(0.052277) H30(0.092861) H31(0.08635) H35A(0.386765)
 H35B(0.347816) H35C(0.397321) H27A(-0.022661) H27B(0.061856) H27C(-0.015569)
 H27D(-0.030208) H8AA(0.582287) H8AB(0.574159) H8AC(0.519291) H35D(0.407327)
 H35E(0.356044) H35F(0.367773)
 Fixed Z: H12A(0.209995) H12B(0.225297) H14(0.265356) H17(0.431831)
 H9(0.147178) H6(0.068338) H22A(0.47532) H22B(0.452774) H22C(0.407754)
 H2A(0.063761) H2B(0.033479) H2C(0.07624) H8A(0.079357) H8B(0.024363)
 H8C(0.064252) H21A(0.488607) H21B(0.502741) H21C(0.522718) H25A(0.152305)
 H25B(0.14579) H3A(0.140116) H3B(0.072971) H3C(0.097572) H24A(0.308815)
 H24B(0.318816) H24C(0.257596) H23A(0.385204) H23B(0.416195) H23C(0.45316)
 H16A(0.388185) H16B(0.383573) H16C(0.327068) H1A(0.18189) H1B(0.20791)
 H1C(0.167971) H34(0.379456) H32(0.522507) H29(0.326059) H28A(0.274713)
 H28B(0.300169) H28C(0.291345) H28D(0.286116) H26A(0.133709) H26B(0.157487)
 H26C(0.13556) H26D(0.151549) H30(0.371308) H31(0.469145) H35A(0.477105)
 H35B(0.531046) H35C(0.482527) H27A(0.233837) H27B(0.226641) H27C(0.218334)
 H27D(0.210555) H8AA(0.085454) H8AB(0.044359) H8AC(0.032447) H35D(0.464871)
 H35E(0.51362) H35F(0.517504)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.21518(3) 0.23121(3) 0.26315(2) 0.03700(16) Uani 1 1 d . . . . .
O2 O 0.30179(8) 0.26696(7) 0.31748(5) 0.0394(3) Uani 1 1 d . . . . .
O1 O 0.17520(8) 0.29723(7) 0.20650(5) 0.0395(3) Uani 1 1 d . . . . .
O3 O 0.26111(8) 0.14670(7) 0.22997(5) 0.0432(3) Uani 1 1 d . . . . .
C10 C 0.27497(11) 0.37834(10) 0.17866(7) 0.0358(4) Uani 1 1 d . . . . .
C13 C 0.37094(11) 0.37437(10) 0.28397(7) 0.0352(4) Uani 1 1 d . . . . .
C19 C 0.34739(11) 0.33680(10) 0.32819(7) 0.0356(4) Uani 1 1 d . . . . .
C12 C 0.34931(11) 0.33860(10) 0.22331(7) 0.0373(4) Uani 1 1 d . . . . .
H12A H 0.399287 0.343384 0.209995 0.045 Uiso 1 1 calc R U . . .
H12B H 0.337090 0.279839 0.225297 0.045 Uiso 1 1 calc R U . . .
C14 C 0.41802(11) 0.44627(10) 0.29569(7) 0.0377(4) Uani 1 1 d . . . . .
H14 H 0.433115 0.472012 0.265356 0.045 Uiso 1 1 calc R U . . .
C17 C 0.42023(11) 0.44176(10) 0.39407(7) 0.0379(4) Uani 1 1 d . . . . .
H17 H 0.437548 0.464969 0.431831 0.045 Uiso 1 1 calc R U . . .
C11 C 0.19165(11) 0.35599(10) 0.17224(7) 0.0359(4) Uani 1 1 d . . . . .
C18 C 0.37296(11) 0.37004(10) 0.38497(7) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.22469(12) 0.47878(10) 0.10191(7) 0.0388(4) Uani 1 1 d D U . . .
C9 C 0.29019(11) 0.43928(10) 0.14310(7) 0.0375(4) Uani 1 1 d . . . . .
H9 H 0.346681 0.454083 0.147178 0.045 Uiso 1 1 calc R U . . .
C15 C 0.44320(11) 0.48091(10) 0.35050(7) 0.0388(4) Uani 1 1 d . . . . .
C4 C 0.03135(11) 0.36833(11) 0.12033(7) 0.0396(4) Uani 1 1 d . . . . .
C20 C 0.34862(11) 0.32908(11) 0.43431(7) 0.0388(4) Uani 1 1 d . . . . .
C5 C 0.12340(11) 0.39407(10) 0.12994(7) 0.0362(4) Uani 1 1 d . . . . .
C6 C 0.14306(11) 0.45512(10) 0.09644(7) 0.0381(4) Uani 1 1 d . . . . .
H6 H 0.098035 0.481960 0.068338 0.046 Uiso 1 1 calc R U . . .
C22 C 0.38061(12) 0.24069(11) 0.44336(7) 0.0420(4) Uani 1 1 d . . . . .
H22A H 0.365020 0.216150 0.475320 0.063 Uiso 1 1 calc R U . . .
H22B H 0.442066 0.240188 0.452774 0.063 Uiso 1 1 calc R U . . .
H22C H 0.355143 0.209400 0.407754 0.063 Uiso 1 1 calc R U . . .
C2 C -0.02994(12) 0.41341(12) 0.06880(8) 0.0450(4) Uani 1 1 d . . . . .
H2A H -0.087644 0.395267 0.063761 0.068 Uiso 1 1 calc R U . . .
H2B H -0.015630 0.401564 0.033479 0.068 Uiso 1 1 calc R U . . .
H2C H -0.025701 0.472205 0.076240 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2453(13) 0.5437(9) 0.0641(8) 0.044(3) Uani 0.36(3) 1 d D U P A 1
H8A H 0.238713 0.597678 0.079357 0.066 Uiso 0.36(3) 1 calc R U P A 1
H8B H 0.206978 0.538507 0.024363 0.066 Uiso 0.36(3) 1 calc R U P A 1
H8C H 0.303561 0.536767 0.064252 0.066 Uiso 0.36(3) 1 calc R U P A 1
C21 C 0.38833(13) 0.37339(12) 0.49236(7) 0.0449(4) Uani 1 1 d . . . . .
H21A H 0.369846 0.430365 0.488607 0.067 Uiso 1 1 calc R U . . .
H21B H 0.449869 0.371222 0.502741 0.067 Uiso 1 1 calc R U . . .
H21C H 0.370570 0.346791 0.522718 0.067 Uiso 1 1 calc R U . . .
C25 C 0.24703(14) 0.13281(12) 0.16798(8) 0.0496(5) Uani 1 1 d . . . . .
H25A H 0.277810 0.173534 0.152305 0.060 Uiso 1 1 calc R U . . .
H25B H 0.186272 0.136054 0.145790 0.060 Uiso 1 1 calc R U . . .
C3 C 0.02013(12) 0.27652(11) 0.10649(8) 0.0449(4) Uani 1 1 d . . . . .
H3A H 0.053903 0.245129 0.140116 0.067 Uiso 1 1 calc R U . . .
H3B H 0.038767 0.264240 0.072971 0.067 Uiso 1 1 calc R U . . .
H3C H -0.039413 0.261858 0.097572 0.067 Uiso 1 1 calc R U . . .
C24 C 0.13065(12) 0.17908(12) 0.29047(8) 0.0460(4) Uani 1 1 d . . . . .
H24A H 0.104444 0.219813 0.308815 0.069 Uiso 1 1 calc R U . . .
H24B H 0.157306 0.136796 0.318816 0.069 Uiso 1 1 calc R U . . .
H24C H 0.087481 0.154294 0.257596 0.069 Uiso 1 1 calc R U . . .
C23 C 0.25274(12) 0.33147(13) 0.42102(8) 0.0471(5) Uani 1 1 d . . . . .
H23A H 0.225680 0.301152 0.385204 0.071 Uiso 1 1 calc R U . . .
H23B H 0.233393 0.388171 0.416195 0.071 Uiso 1 1 calc R U . . .
H23C H 0.237858 0.306600 0.453160 0.071 Uiso 1 1 calc R U . . .
C16 C 0.49525(13) 0.55778(11) 0.36347(8) 0.0458(4) Uani 1 1 d . . . . .
H16A H 0.552510 0.544749 0.388185 0.069 Uiso 1 1 calc R U . . .
H16B H 0.469611 0.596608 0.383573 0.069 Uiso 1 1 calc R U . . .
H16C H 0.497449 0.581938 0.327068 0.069 Uiso 1 1 calc R U . . .
C1 C 0.00586(12) 0.38726(13) 0.17442(8) 0.0468(4) Uani 1 1 d . . . . .
H1A H 0.010203 0.446046 0.181890 0.070 Uiso 1 1 calc R U . . .
H1B H 0.043442 0.358279 0.207910 0.070 Uiso 1 1 calc R U . . .
H1C H -0.052348 0.369557 0.167971 0.070 Uiso 1 1 calc R U . . .
C34 C 0.56918(13) 0.28765(13) 0.39799(9) 0.0501(5) Uani 1 1 d . . . . .
H34 H 0.555878 0.339126 0.379456 0.060 Uiso 1 1 calc R U . . .
C32 C 0.63539(14) 0.20737(13) 0.48267(10) 0.0541(5) Uani 1 1 d . . . . .
H32 H 0.667760 0.203580 0.522507 0.065 Uiso 1 1 calc R U . . .
C33 C 0.61554(14) 0.28407(13) 0.45620(10) 0.0536(5) Uani 1 1 d D . . . .
C29 C 0.54158(15) 0.21623(14) 0.36601(10) 0.0578(5) Uani 1 1 d . . . . .
H29 H 0.509625 0.219376 0.326059 0.069 Uiso 1 1 calc R U . . .
C28 C 0.30611(15) 0.07691(13) 0.26424(10) 0.0572(5) Uani 1 1 d . . . . .
H28A H 0.266512 0.039812 0.274713 0.069 Uiso 0.85 1 calc R U P B 1
H28B H 0.349399 0.095519 0.300169 0.069 Uiso 0.85 1 calc R U P B 1
H28C H 0.277297 0.056286 0.291345 0.069 Uiso 0.15 1 calc R U P C 2
H28D H 0.365268 0.090625 0.286116 0.069 Uiso 0.15 1 calc R U P C 2
C26 C 0.28039(15) 0.04844(13) 0.16480(10) 0.0586(6) Uani 1 1 d . . . . .
H26A H 0.306840 0.044735 0.133709 0.070 Uiso 0.85 1 calc R U P D 1
H26B H 0.234826 0.007423 0.157487 0.070 Uiso 0.85 1 calc R U P D 1
H26C H 0.237004 0.016519 0.135560 0.070 Uiso 0.15 1 calc R U P E 2
H26D H 0.330507 0.052277 0.151549 0.070 Uiso 0.15 1 calc R U P E 2
C30 C 0.56090(15) 0.14154(14) 0.39265(10) 0.0577(5) Uani 1 1 d . . . . .
H30 H 0.542160 0.092861 0.371308 0.069 Uiso 1 1 calc R U . . .
C31 C 0.60791(14) 0.13797(14) 0.45086(10) 0.0573(5) Uani 1 1 d . . . . .
H31 H 0.621416 0.086350 0.469145 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6426(5) 0.3605(3) 0.4896(3) 0.062(3) Uani 0.54(3) 1 d D . P F 6
H35A H 0.686667 0.386765 0.477105 0.092 Uiso 0.54(3) 1 calc R U P F 6
H35B H 0.664787 0.347816 0.531046 0.092 Uiso 0.54(3) 1 calc R U P F 6
H35C H 0.594320 0.397321 0.482527 0.092 Uiso 0.54(3) 1 calc R U P F 6
C27 C 0.3457(2) 0.03600(19) 0.22452(13) 0.0595(7) Uani 0.85 1 d . U P G 1
H27A H 0.355104 -0.022661 0.233837 0.071 Uiso 0.85 1 calc R U P G 1
H27B H 0.400045 0.061856 0.226641 0.071 Uiso 0.85 1 calc R U P G 1
C27A C 0.2999(13) 0.0119(11) 0.2115(8) 0.062(4) Uani 0.15 1 d . U P G 2
H27C H 0.354923 -0.015569 0.218334 0.075 Uiso 0.15 1 calc R U P G 2
H27D H 0.257131 -0.030208 0.210555 0.075 Uiso 0.15 1 calc R U P G 2
C8A C 0.2400(7) 0.5444(6) 0.0626(4) 0.046(2) Uani 0.64(3) 1 d D U P A 2
H8AA H 0.283002 0.582287 0.085454 0.069 Uiso 0.64(3) 1 calc R U P A 2
H8AB H 0.187453 0.574159 0.044359 0.069 Uiso 0.64(3) 1 calc R U P A 2
H8AC H 0.259379 0.519291 0.032447 0.069 Uiso 0.64(3) 1 calc R U P A 2
C35A C 0.6433(7) 0.3604(6) 0.4911(4) 0.089(6) Uani 0.46(3) 1 d D . P F 5
H35D H 0.634862 0.407327 0.464871 0.133 Uiso 0.46(3) 1 calc R U P F 5
H35E H 0.703151 0.356044 0.513620 0.133 Uiso 0.46(3) 1 calc R U P F 5
H35F H 0.610088 0.367773 0.517504 0.133 Uiso 0.46(3) 1 calc R U P F 5


_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
Al1 O2 1.7256(14) . ?
Al1 O1 1.7126(13) . ?
Al1 O3 1.8851(14) . ?
Al1 C24 1.940(2) . ?
O2 C19 1.356(2) . ?
O1 C11 1.357(2) . ?
O3 C25 1.466(2) . ?
O3 C28 1.475(2) . ?
C10 C12 1.515(2) . ?
C10 C11 1.401(3) . ?
C10 C9 1.396(2) . ?
C13 C19 1.398(2) . ?
C13 C12 1.520(2) . ?
C13 C14 1.397(2) . ?
C19 C18 1.418(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C17 C15 1.392(2) . ?
C11 C5 1.417(2) . ?
C18 C20 1.537(2) . ?
C7 C9 1.389(2) . ?
C7 C6 1.385(3) . ?
C7 C8 1.514(11) . ?
C7 C8A 1.514(7) . ?
C9 H9 0.9500 . ?
C15 C16 1.508(2) . ?
C4 C5 1.542(3) . ?
C4 C2 1.535(2) . ?
C4 C3 1.542(2) . ?
C4 C1 1.535(3) . ?
C20 C22 1.538(2) . ?
C20 C21 1.538(2) . ?
C20 C23 1.533(3) . ?
C5 C6 1.394(2) . ?
C6 H6 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.383(3) . ?
C34 C29 1.401(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(3) . ?
C32 C31 1.371(3) . ?
C33 C35 1.484(6) . ?
C33 C35A 1.502(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C27 1.491(4) . ?
C28 C27A 1.645(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27 1.529(4) . ?
C26 C27A 1.233(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
O2 Al1 O3 102.71(6) . . ?
O2 Al1 C24 114.51(7) . . ?
O1 Al1 O2 114.83(7) . . ?
O1 Al1 O3 103.33(6) . . ?
O1 Al1 C24 114.32(8) . . ?
O3 Al1 C24 105.13(8) . . ?
C19 O2 Al1 136.04(11) . . ?
C11 O1 Al1 146.99(12) . . ?
C25 O3 Al1 126.73(11) . . ?
C25 O3 C28 110.29(14) . . ?
C28 O3 Al1 122.30(12) . . ?
C11 C10 C12 121.98(15) . . ?
C9 C10 C12 118.85(16) . . ?
C9 C10 C11 119.18(16) . . ?
C19 C13 C12 122.38(15) . . ?
C14 C13 C19 119.53(15) . . ?
C14 C13 C12 118.06(15) . . ?
O2 C19 C13 120.21(15) . . ?
O2 C19 C18 119.39(15) . . ?
C13 C19 C18 120.38(16) . . ?
C10 C12 C13 114.71(14) . . ?
C10 C12 H12A 108.6 . . ?
C10 C12 H12B 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.57(16) . . ?
C15 C14 H14 119.2 . . ?
C18 C17 H17 118.4 . . ?
C15 C17 H17 118.4 . . ?
C15 C17 C18 123.19(16) . . ?
O1 C11 C10 120.30(15) . . ?
O1 C11 C5 119.01(15) . . ?
C10 C11 C5 120.69(15) . . ?
C19 C18 C20 121.15(15) . . ?
C17 C18 C19 117.41(16) . . ?
C17 C18 C20 121.44(15) . . ?
C9 C7 C8 119.1(8) . . ?
C9 C7 C8A 122.3(5) . . ?
C6 C7 C9 117.89(16) . . ?
C6 C7 C8 123.0(8) . . ?
C6 C7 C8A 119.8(5) . . ?
C10 C9 H9 119.2 . . ?
C7 C9 C10 121.57(17) . . ?
C7 C9 H9 119.2 . . ?
C14 C15 C17 117.90(16) . . ?
C14 C15 C16 121.63(16) . . ?
C17 C15 C16 120.46(16) . . ?
C5 C4 C3 110.35(15) . . ?
C2 C4 C5 111.69(15) . . ?
C2 C4 C3 106.81(14) . . ?
C2 C4 C1 107.80(15) . . ?
C1 C4 C5 110.41(14) . . ?
C1 C4 C3 109.68(15) . . ?
C18 C20 C22 110.99(14) . . ?
C18 C20 C21 111.34(15) . . ?
C22 C20 C21 106.53(14) . . ?
C23 C20 C18 109.97(14) . . ?
C23 C20 C22 110.35(15) . . ?
C23 C20 C21 107.54(15) . . ?
C11 C5 C4 121.76(15) . . ?
C6 C5 C11 117.11(16) . . ?
C6 C5 C4 121.12(15) . . ?
C7 C6 C5 123.54(16) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
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 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C25 H25A 110.8 . . ?
O3 C25 H25B 110.8 . . ?
O3 C25 C26 104.70(16) . . ?
H25A C25 H25B 108.9 . . ?
C26 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al1 C24 H24A 109.5 . . ?
Al1 C24 H24B 109.5 . . ?
Al1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C29 120.77(19) . . ?
C29 C34 H34 119.6 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 C35 119.9(3) . . ?
C34 C33 C35A 121.0(5) . . ?
C32 C33 C35 121.3(3) . . ?
C32 C33 C35A 120.2(5) . . ?
C34 C29 H29 120.1 . . ?
C30 C29 C34 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
O3 C28 H28A 111.0 . . ?
O3 C28 H28B 111.0 . . ?
O3 C28 H28C 111.8 . . ?
O3 C28 H28D 111.8 . . ?
O3 C28 C27 103.66(18) . . ?
O3 C28 C27A 99.7(6) . . ?
H28A C28 H28B 109.0 . . ?
H28C C28 H28D 109.6 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C27A C28 H28C 111.8 . . ?
C27A C28 H28D 111.8 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
C25 C26 H26C 108.9 . . ?
C25 C26 H26D 108.9 . . ?
C25 C26 C27 103.87(18) . . ?
H26A C26 H26B 109.0 . . ?
H26C C26 H26D 107.7 . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C27A C26 C25 113.3(8) . . ?
C27A C26 H26C 108.9 . . ?
C27A C26 H26D 108.9 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C27 C26 102.9(2) . . ?
C28 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C28 C27A H27C 109.8 . . ?
C28 C27A H27D 109.8 . . ?
C26 C27A C28 109.5(12) . . ?
C26 C27A H27C 109.8 . . ?
C26 C27A H27D 109.8 . . ?
H27C C27A H27D 108.2 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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
Al1 O2 C19 C13 -44.5(3) . . . . ?
Al1 O2 C19 C18 137.26(15) . . . . ?
Al1 O1 C11 C10 3.7(3) . . . . ?
Al1 O1 C11 C5 -176.50(15) . . . . ?
Al1 O3 C25 C26 -167.02(13) . . . . ?
Al1 O3 C28 C27 -168.81(17) . . . . ?
Al1 O3 C28 C27A 160.6(8) . . . . ?
O2 Al1 O1 C11 34.2(2) . . . . ?
O2 Al1 O3 C25 -132.73(15) . . . . ?
O2 Al1 O3 C28 57.68(16) . . . . ?
O2 C19 C18 C17 179.63(15) . . . . ?
O2 C19 C18 C20 -1.0(3) . . . . ?
O1 Al1 O2 C19 1.67(19) . . . . ?
O1 Al1 O3 C25 -13.01(16) . . . . ?
O1 Al1 O3 C28 177.41(14) . . . . ?
O1 C11 C5 C4 -2.3(2) . . . . ?
O1 C11 C5 C6 178.84(14) . . . . ?
O3 Al1 O2 C19 113.06(17) . . . . ?
O3 Al1 O1 C11 -76.8(2) . . . . ?
O3 C25 C26 C27 -25.3(2) . . . . ?
O3 C25 C26 C27A 8.0(11) . . . . ?
O3 C28 C27 C26 -34.9(3) . . . . ?
O3 C28 C27A C26 15.9(15) . . . . ?
C10 C11 C5 C4 177.56(15) . . . . ?
C10 C11 C5 C6 -1.3(2) . . . . ?
C13 C19 C18 C17 1.4(3) . . . . ?
C13 C19 C18 C20 -179.26(15) . . . . ?
C13 C14 C15 C17 0.1(3) . . . . ?
C13 C14 C15 C16 178.98(16) . . . . ?
C19 C13 C12 C10 101.21(19) . . . . ?
C19 C13 C14 C15 1.0(3) . . . . ?
C19 C18 C20 C22 57.9(2) . . . . ?
C19 C18 C20 C21 176.40(16) . . . . ?
C19 C18 C20 C23 -64.5(2) . . . . ?
C12 C10 C11 O1 0.1(2) . . . . ?
C12 C10 C11 C5 -179.77(15) . . . . ?
C12 C10 C9 C7 -179.11(15) . . . . ?
C12 C13 C19 O2 -1.7(3) . . . . ?
C12 C13 C19 C18 176.51(15) . . . . ?
C12 C13 C14 C15 -177.35(16) . . . . ?
C14 C13 C19 O2 -179.92(15) . . . . ?
C14 C13 C19 C18 -1.7(3) . . . . ?
C14 C13 C12 C10 -80.5(2) . . . . ?
C17 C18 C20 C22 -122.81(17) . . . . ?
C17 C18 C20 C21 -4.3(2) . . . . ?
C17 C18 C20 C23 114.78(18) . . . . ?
C11 C10 C12 C13 -83.4(2) . . . . ?
C11 C10 C9 C7 0.6(2) . . . . ?
C11 C5 C6 C7 1.1(2) . . . . ?
C18 C17 C15 C14 -0.4(3) . . . . ?
C18 C17 C15 C16 -179.29(16) . . . . ?
C9 C10 C12 C13 96.29(19) . . . . ?
C9 C10 C11 O1 -179.65(15) . . . . ?
C9 C10 C11 C5 0.5(2) . . . . ?
C9 C7 C6 C5 0.0(3) . . . . ?
C15 C17 C18 C19 -0.4(3) . . . . ?
C15 C17 C18 C20 -179.69(16) . . . . ?
C4 C5 C6 C7 -177.80(16) . . . . ?
C6 C7 C9 C10 -0.9(3) . . . . ?
C2 C4 C5 C11 -175.07(15) . . . . ?
C2 C4 C5 C6 3.8(2) . . . . ?
C8 C7 C9 C10 -179.3(9) . . . . ?
C8 C7 C6 C5 178.3(9) . . . . ?
C25 O3 C28 C27 20.1(3) . . . . ?
C25 O3 C28 C27A -10.5(8) . . . . ?
C25 C26 C27 C28 37.6(3) . . . . ?
C25 C26 C27A C28 -15.0(16) . . . . ?
C3 C4 C5 C11 -56.4(2) . . . . ?
C3 C4 C5 C6 122.40(17) . . . . ?
C24 Al1 O2 C19 -133.56(17) . . . . ?
C24 Al1 O1 C11 169.6(2) . . . . ?
C24 Al1 O3 C25 107.16(15) . . . . ?
C24 Al1 O3 C28 -62.42(16) . . . . ?
C1 C4 C5 C11 65.0(2) . . . . ?
C1 C4 C5 C6 -116.18(18) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C33 C34 C29 C30 -0.2(3) . . . . ?
C33 C32 C31 C30 0.3(3) . . . . ?
C29 C34 C33 C32 0.7(3) . . . . ?
C29 C34 C33 C35 -178.7(4) . . . . ?
C29 C34 C33 C35A -178.4(5) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C28 O3 C25 C26 3.6(2) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C31 C32 C33 C35 178.7(4) . . . . ?
C31 C32 C33 C35A 178.3(5) . . . . ?
C8A C7 C9 C10 -179.4(5) . . . . ?
C8A C7 C6 C5 178.6(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_1c_new_a
_database_code_depnum_ccdc_archive 'CCDC 2099585'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H77 O6 Y, 2(C6 H6)'
_chemical_formula_sum            'C66 H89 O6 Y'
_chemical_formula_weight         1067.28
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.753(5)
_cell_length_b                   12.686(3)
_cell_length_c                   19.936(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.50(3)
_cell_angle_gamma                90
_cell_volume                     5841(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23683
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.929
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6031
_reflns_number_total             6417
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.038
_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)+5.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H2_$1-H2
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C28A)=Sof(H28A)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Fixed Sof: O2(0.5) H2(0.5) O4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C32A(H32A), C33A(H33A), C28A(H28A), C30A(H30A), C29A(H29A),
  C31A(H31A)
5.c Fitted hexagon refined as free rotating group:
 C28(C29,C30,C31,C32,C33)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C35(H35A,H35B,H35C), C23(H23A,
 H23B,H23C), C34(H34A,H34B,H34C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Y1 Y 0.500000 0.49791(2) 0.250000 0.02164(10) Uani 1 2 d S T P . .
O1 O 0.56703(6) 0.58684(10) 0.31229(6) 0.0287(3) Uani 1 1 d . . . . .
O3 O 0.44579(6) 0.52995(13) 0.33318(6) 0.0308(3) Uani 1 1 d . . . . .
C1 C 0.60731(8) 0.60097(13) 0.37046(8) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.61640(9) 0.70199(14) 0.40312(9) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.65488(10) 0.70713(16) 0.46781(10) 0.0361(5) Uani 1 1 d . . . . .
H3 H 0.659970 0.773067 0.491029 0.043 Uiso 1 1 calc R U . . .
C4 C 0.68603(10) 0.62143(18) 0.49995(10) 0.0399(5) Uani 1 1 d . . . . .
C5 C 0.68060(9) 0.52733(18) 0.46414(11) 0.0355(4) Uani 1 1 d . . . . .
H5 H 0.703760 0.468952 0.483646 0.043 Uiso 1 1 calc R U . . .
C6 C 0.64212(9) 0.51580(14) 0.40030(11) 0.0284(4) Uani 1 1 d . . . . .
C7 C 0.63989(10) 0.41064(14) 0.36252(11) 0.0350(4) Uani 1 1 d . . . . .
H7A H 0.617750 0.420357 0.314296 0.042 Uiso 1 1 calc R U . . .
H7B H 0.679834 0.390127 0.361205 0.042 Uiso 1 1 calc R U . . .
C8 C 0.61264(10) 0.32112(14) 0.39458(11) 0.0326(4) Uani 1 1 d . . . . .
C9 C 0.64647(10) 0.26522(15) 0.44896(14) 0.0407(5) Uani 1 1 d . . . . .
H9 H 0.686322 0.282625 0.464095 0.049 Uiso 1 1 calc R U . . .
C10 C 0.62416(9) 0.18467(14) 0.48210(12) 0.0369(4) Uani 1 1 d . . . . .
C11 C 0.56612(9) 0.16021(13) 0.45837(9) 0.0290(4) Uani 1 1 d . . . . .
H11 H 0.550258 0.106024 0.481244 0.035 Uiso 1 1 calc R U . . .
C12 C 0.52974(8) 0.21070(13) 0.40280(8) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.55457(9) 0.29286(13) 0.37073(9) 0.0291(4) Uani 1 1 d . . . . .
C14 C 0.58586(10) 0.80033(14) 0.36720(10) 0.0354(4) Uani 1 1 d . . . . .
C15 C 0.59947(12) 0.81206(15) 0.29562(11) 0.0422(5) Uani 1 1 d . . . . .
H15A H 0.641454 0.817048 0.300967 0.063 Uiso 1 1 calc R U . . .
H15B H 0.580939 0.876030 0.273188 0.063 Uiso 1 1 calc R U . . .
H15C H 0.584651 0.750544 0.267215 0.063 Uiso 1 1 calc R U . . .
C16 C 0.52027(11) 0.79475(18) 0.36013(13) 0.0449(5) Uani 1 1 d . . . . .
H16A H 0.504767 0.731804 0.333694 0.067 Uiso 1 1 calc R U . . .
H16B H 0.501938 0.857748 0.336100 0.067 Uiso 1 1 calc R U . . .
H16C H 0.512166 0.791130 0.406074 0.067 Uiso 1 1 calc R U . . .
C17 C 0.60766(13) 0.90178(16) 0.40709(13) 0.0484(6) Uani 1 1 d . . . . .
H17A H 0.599449 0.898705 0.452999 0.073 Uiso 1 1 calc R U . . .
H17B H 0.587917 0.962785 0.381949 0.073 Uiso 1 1 calc R U . . .
H17C H 0.649495 0.908491 0.411753 0.073 Uiso 1 1 calc R U . . .
C18 C 0.72377(13) 0.6307(3) 0.57176(13) 0.0625(8) Uani 1 1 d . . . . .
H18A H 0.749979 0.690930 0.573893 0.094 Uiso 1 1 calc R U . . .
H18B H 0.746499 0.566032 0.583459 0.094 Uiso 1 1 calc R U . . .
H18C H 0.699404 0.641233 0.604666 0.094 Uiso 1 1 calc R U . . .
C19 C 0.66192(11) 0.12497(18) 0.54081(16) 0.0531(6) Uani 1 1 d . . . . .
H19A H 0.639954 0.109276 0.575549 0.080 Uiso 1 1 calc R U . . .
H19B H 0.695841 0.167773 0.561665 0.080 Uiso 1 1 calc R U . . .
H19C H 0.674604 0.058922 0.523497 0.080 Uiso 1 1 calc R U . . .
C20 C 0.46600(10) 0.17742(17) 0.37884(9) 0.0390(5) Uani 1 1 d . . . . .
C21 C 0.45124(11) 0.08608(19) 0.42277(11) 0.0475(6) Uani 1 1 d . . . . .
H21A H 0.459682 0.107347 0.471348 0.071 Uiso 1 1 calc R U . . .
H21B H 0.474586 0.024220 0.417636 0.071 Uiso 1 1 calc R U . . .
H21C H 0.410056 0.068602 0.407241 0.071 Uiso 1 1 calc R U . . .
C35 C 0.4387(5) 0.1502(8) 0.3055(3) 0.0333(19) Uani 0.45(2) 1 d . . P A 1
H35A H 0.443612 0.209089 0.275530 0.050 Uiso 0.45(2) 1 calc R U P A 1
H35B H 0.397378 0.136417 0.300569 0.050 Uiso 0.45(2) 1 calc R U P A 1
H35C H 0.457366 0.087101 0.292172 0.050 Uiso 0.45(2) 1 calc R U P A 1
C23 C 0.42600(10) 0.2681(2) 0.38436(17) 0.0613(8) Uani 1 1 d . . . . .
H23A H 0.432722 0.290795 0.432573 0.092 Uiso 1 1 calc R U . . .
H23B H 0.385693 0.245335 0.368128 0.092 Uiso 1 1 calc R U . . .
H23C H 0.433675 0.327030 0.355955 0.092 Uiso 1 1 calc R U . . .
C24 C 0.38430(8) 0.55290(18) 0.32272(10) 0.0358(4) Uani 1 1 d . . . . .
H24A H 0.361575 0.487062 0.320607 0.043 Uiso 1 1 calc R U . . .
H24B H 0.370013 0.593022 0.279501 0.043 Uiso 1 1 calc R U . . .
C25 C 0.37999(10) 0.61803(19) 0.38471(10) 0.0402(5) Uani 1 1 d . . . . .
H25A H 0.340921 0.612914 0.394009 0.048 Uiso 1 1 calc R U . . .
H25B H 0.389074 0.693016 0.378378 0.048 Uiso 1 1 calc R U . . .
C26 C 0.42566(9) 0.56734(18) 0.44247(9) 0.0357(4) Uani 1 1 d . . . . .
H26A H 0.440417 0.618331 0.480056 0.043 Uiso 1 1 calc R U . . .
H26B H 0.409718 0.505232 0.461762 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47290(8) 0.53518(18) 0.40704(9) 0.0325(4) Uani 1 1 d . . . . .
H27A H 0.504607 0.587702 0.416004 0.039 Uiso 1 1 calc R U . . .
H27B H 0.489069 0.465663 0.424112 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2291(2) 0.5427(4) 0.1856(2) 0.0368(14) Uani 0.509(9) 1 d G U P B 1
H28 H 0.233754 0.500842 0.147734 0.044 Uiso 0.509(9) 1 calc R U P B 1
C29 C 0.2555(2) 0.6410(4) 0.1970(3) 0.037(2) Uani 0.509(9) 1 d G U P B 1
H29 H 0.278175 0.666267 0.166982 0.044 Uiso 0.509(9) 1 calc R U P B 1
C30 C 0.2487(2) 0.7023(3) 0.2524(3) 0.0423(14) Uani 0.509(9) 1 d G U P B 1
H30 H 0.266686 0.769412 0.260181 0.051 Uiso 0.509(9) 1 calc R U P B 1
C31 C 0.21544(19) 0.6653(4) 0.2963(2) 0.0402(14) Uani 0.509(9) 1 d G U P B 1
H31 H 0.210776 0.707131 0.334132 0.048 Uiso 0.509(9) 1 calc R U P B 1
C32 C 0.18905(19) 0.5670(4) 0.2849(2) 0.0425(13) Uani 0.509(9) 1 d G U P B 1
H32 H 0.166355 0.541706 0.314885 0.051 Uiso 0.509(9) 1 calc R U P B 1
C33 C 0.1959(2) 0.5057(2) 0.2295(3) 0.0434(14) Uani 0.509(9) 1 d G U P B 1
H33 H 0.177843 0.438560 0.221686 0.052 Uiso 0.509(9) 1 calc R U P B 1
C32A C 0.2112(3) 0.6166(8) 0.3077(3) 0.0539(19) Uani 0.491(9) 1 d . . P B 2
H32A H 0.196536 0.613312 0.348105 0.065 Uiso 0.491(9) 1 calc R U P B 2
C33A C 0.2155(3) 0.5276(5) 0.2714(4) 0.062(2) Uani 0.491(9) 1 d . . P B 2
H33A H 0.205497 0.461495 0.287793 0.075 Uiso 0.491(9) 1 calc R U P B 2
C28A C 0.2340(4) 0.5321(5) 0.2114(4) 0.052(2) Uani 0.491(9) 1 d . . P B 2
H28A H 0.235343 0.470157 0.185009 0.063 Uiso 0.491(9) 1 calc R U P B 2
C30A C 0.2465(4) 0.7152(6) 0.2257(4) 0.0502(19) Uani 0.491(9) 1 d . . P B 2
H30A H 0.256550 0.780777 0.208664 0.060 Uiso 0.491(9) 1 calc R U P B 2
C29A C 0.2502(4) 0.6243(9) 0.1905(4) 0.047(2) Uani 0.491(9) 1 d . . P B 2
H29A H 0.264728 0.627043 0.149984 0.056 Uiso 0.491(9) 1 calc R U P B 2
C31A C 0.2282(4) 0.7114(6) 0.2856(3) 0.053(2) Uani 0.491(9) 1 d . . P B 2
H31A H 0.227214 0.773686 0.311803 0.063 Uiso 0.491(9) 1 calc R U P B 2
O2 O 0.5147(2) 0.3480(7) 0.3120(5) 0.0168(10) Uani 0.5 1 d . . P C 1
H2 H 0.484974 0.311094 0.297717 0.025 Uiso 0.5 1 calc DR U P C 1
O4 O 0.5307(2) 0.3450(7) 0.3175(5) 0.0173(11) Uani 0.5 1 d . . P C 2
C34 C 0.4647(5) 0.1237(4) 0.3041(2) 0.0324(18) Uani 0.55(2) 1 d . . P A 2
H34A H 0.468681 0.178665 0.270975 0.049 Uiso 0.55(2) 1 calc R U P A 2
H34B H 0.427934 0.086526 0.287529 0.049 Uiso 0.55(2) 1 calc R U P A 2
H34C H 0.496828 0.073553 0.308914 0.049 Uiso 0.55(2) 1 calc R U P A 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
Y1 O1 2.1039(13) 2_655 ?
Y1 O1 2.1040(13) . ?
Y1 O3 2.3602(15) 2_655 ?
Y1 O3 2.3602(15) . ?
Y1 O2 2.251(9) 2_655 ?
Y1 O2 2.251(9) . ?
Y1 O4 2.377(9) 2_655 ?
Y1 O4 2.377(9) . ?
O1 C1 1.332(2) . ?
O3 C24 1.456(2) . ?
O3 C27 1.464(2) . ?
C1 C2 1.431(2) . ?
C1 C6 1.405(3) . ?
C2 C3 1.397(3) . ?
C2 C14 1.534(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 C5 1.382(3) . ?
C4 C18 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 C7 1.527(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 C11 1.384(3) . ?
C10 C19 1.503(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 C13 1.421(2) . ?
C12 C20 1.536(3) . ?
C13 O2 1.496(8) . ?
C13 O4 1.266(9) . ?
C14 C15 1.542(3) . ?
C14 C16 1.533(3) . ?
C14 C17 1.538(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.541(2) . ?
C20 C35 1.496(5) . ?
C20 C23 1.513(4) . ?
C20 C34 1.633(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.358(11) . ?
C32A C31A 1.374(10) . ?
C33A H33A 0.9500 . ?
C33A C28A 1.370(12) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.328(12) . ?
C30A H30A 0.9500 . ?
C30A C29A 1.364(11) . ?
C30A C31A 1.363(9) . ?
C29A H29A 0.9500 . ?
C31A H31A 0.9500 . ?
O2 H2 0.8400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O1 Y1 O1 115.16(8) 2_655 . ?
O1 Y1 O3 81.99(5) . 2_655 ?
O1 Y1 O3 81.98(5) 2_655 . ?
O1 Y1 O3 87.41(5) 2_655 2_655 ?
O1 Y1 O3 87.41(5) . . ?
O1 Y1 O2 97.45(19) 2_655 2_655 ?
O1 Y1 O2 140.92(14) 2_655 . ?
O1 Y1 O2 140.92(14) . 2_655 ?
O1 Y1 O2 97.45(19) . . ?
O1 Y1 O4 90.78(17) 2_655 2_655 ?
O1 Y1 O4 149.51(14) 2_655 . ?
O1 Y1 O4 90.77(17) . . ?
O1 Y1 O4 149.51(14) . 2_655 ?
O3 Y1 O3 160.17(8) 2_655 . ?
O3 Y1 O4 83.6(2) . . ?
O3 Y1 O4 113.1(2) 2_655 . ?
O3 Y1 O4 83.6(2) 2_655 2_655 ?
O3 Y1 O4 113.1(2) . 2_655 ?
O2 Y1 O3 119.4(2) . 2_655 ?
O2 Y1 O3 78.4(2) 2_655 2_655 ?
O2 Y1 O3 78.4(2) . . ?
O2 Y1 O3 119.4(2) 2_655 . ?
O2 Y1 O2 64.7(5) 2_655 . ?
O2 Y1 O4 8.7(2) 2_655 2_655 ?
O2 Y1 O4 67.01(8) . 2_655 ?
O4 Y1 O4 70.6(4) 2_655 . ?
C1 O1 Y1 151.26(11) . . ?
C24 O3 Y1 128.86(10) . . ?
C24 O3 C27 109.03(14) . . ?
C27 O3 Y1 122.02(11) . . ?
O1 C1 C2 121.21(16) . . ?
O1 C1 C6 119.81(15) . . ?
C6 C1 C2 118.98(17) . . ?
C1 C2 C14 120.76(17) . . ?
C3 C2 C1 117.29(18) . . ?
C3 C2 C14 121.94(16) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.65(18) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C18 120.9(2) . . ?
C5 C4 C3 117.63(19) . . ?
C5 C4 C18 121.5(2) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 120.91(19) . . ?
C5 C6 C1 120.17(18) . . ?
C5 C6 C7 118.9(2) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.49(16) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 C13 118.79(18) . . ?
C13 C8 C7 122.16(19) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.3(2) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C19 121.2(2) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C19 121.27(18) . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.54(17) . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 116.74(17) . . ?
C11 C12 C20 120.30(15) . . ?
C13 C12 C20 122.96(17) . . ?
C8 C13 C12 121.05(18) . . ?
C8 C13 O2 122.7(3) . . ?
C12 C13 O2 116.2(3) . . ?
O4 C13 C8 111.4(3) . . ?
O4 C13 C12 127.5(3) . . ?
C2 C14 C15 109.39(16) . . ?
C2 C14 C17 111.95(18) . . ?
C16 C14 C2 111.42(17) . . ?
C16 C14 C15 110.33(19) . . ?
C16 C14 C17 107.37(18) . . ?
C17 C14 C15 106.25(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 111.61(17) . . ?
C12 C20 C34 101.9(4) . . ?
C21 C20 C34 104.3(2) . . ?
C35 C20 C12 122.5(4) . . ?
C35 C20 C21 106.1(3) . . ?
C35 C20 C23 96.4(6) . . ?
C23 C20 C12 111.00(17) . . ?
C23 C20 C21 107.5(2) . . ?
C23 C20 C34 120.4(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 110.9 . . ?
O3 C24 H24B 110.9 . . ?
O3 C24 C25 104.46(16) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C24 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C24 C25 C26 102.40(17) . . ?
H25A C25 H25B 109.2 . . ?
C26 C25 H25A 111.3 . . ?
C26 C25 H25B 111.3 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 C25 103.58(15) . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
O3 C27 C26 106.34(15) . . ?
O3 C27 H27A 110.5 . . ?
O3 C27 H27B 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C33 120.0 . . ?
C33 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33A C32A H32A 120.2 . . ?
C33A C32A C31A 119.5(6) . . ?
C31A C32A H32A 120.2 . . ?
C32A C33A H33A 119.7 . . ?
C32A C33A C28A 120.7(6) . . ?
C28A C33A H33A 119.7 . . ?
C33A C28A H28A 120.5 . . ?
C29A C28A C33A 119.1(6) . . ?
C29A C28A H28A 120.5 . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A H30A 120.2 . . ?
C31A C30A C29A 119.6(6) . . ?
C28A C29A C30A 121.7(7) . . ?
C28A C29A H29A 119.2 . . ?
C30A C29A H29A 119.2 . . ?
C32A C31A H31A 120.4 . . ?
C30A C31A C32A 119.3(7) . . ?
C30A C31A H31A 120.4 . . ?
Y1 O2 H2 105.9 . . ?
C13 O2 Y1 144.5(4) . . ?
C13 O2 H2 109.5 . . ?
C13 O4 Y1 156.8(6) . . ?
C20 C34 H34A 109.5 . . ?
C20 C34 H34B 109.5 . . ?
C20 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Y1 O1 C1 C2 -138.4(2) . . . . ?
Y1 O1 C1 C6 42.3(3) . . . . ?
Y1 O3 C24 C25 -151.89(14) . . . . ?
Y1 O3 C27 C26 174.55(13) . . . . ?
O1 C1 C2 C3 172.95(16) . . . . ?
O1 C1 C2 C14 -8.4(3) . . . . ?
O1 C1 C6 C5 -174.14(16) . . . . ?
O1 C1 C6 C7 7.8(2) . . . . ?
O3 C24 C25 C26 -36.7(2) . . . . ?
C1 C2 C3 C4 2.9(3) . . . . ?
C1 C2 C14 C15 -55.2(2) . . . . ?
C1 C2 C14 C16 67.0(2) . . . . ?
C1 C2 C14 C17 -172.71(17) . . . . ?
C1 C6 C7 C8 -110.5(2) . . . . ?
C2 C1 C6 C5 6.5(3) . . . . ?
C2 C1 C6 C7 -171.53(16) . . . . ?
C2 C3 C4 C5 3.3(3) . . . . ?
C2 C3 C4 C18 -175.9(2) . . . . ?
C3 C2 C14 C15 123.4(2) . . . . ?
C3 C2 C14 C16 -114.3(2) . . . . ?
C3 C2 C14 C17 5.9(3) . . . . ?
C3 C4 C5 C6 -4.8(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 177.94(18) . . . . ?
C5 C6 C7 C8 71.5(3) . . . . ?
C6 C1 C2 C3 -7.7(3) . . . . ?
C6 C1 C2 C14 170.99(17) . . . . ?
C6 C7 C8 C9 -83.7(2) . . . . ?
C6 C7 C8 C13 96.7(2) . . . . ?
C7 C8 C9 C10 178.02(19) . . . . ?
C7 C8 C13 C12 -178.29(16) . . . . ?
C7 C8 C13 O2 0.0(5) . . . . ?
C7 C8 C13 O4 5.1(5) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C9 C10 C19 179.7(2) . . . . ?
C8 C13 O2 Y1 -21.3(12) . . . . ?
C8 C13 O4 Y1 -56.2(14) . . . . ?
C9 C8 C13 C12 2.1(3) . . . . ?
C9 C8 C13 O2 -179.6(5) . . . . ?
C9 C8 C13 O4 -174.6(5) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C20 178.88(18) . . . . ?
C11 C12 C13 C8 -0.3(2) . . . . ?
C11 C12 C13 O2 -178.7(4) . . . . ?
C11 C12 C13 O4 175.7(5) . . . . ?
C11 C12 C20 C21 -0.5(3) . . . . ?
C11 C12 C20 C35 -127.9(6) . . . . ?
C11 C12 C20 C23 119.4(2) . . . . ?
C11 C12 C20 C34 -111.3(3) . . . . ?
C12 C13 O2 Y1 157.0(8) . . . . ?
C12 C13 O4 Y1 127.4(10) . . . . ?
C13 C8 C9 C10 -2.3(3) . . . . ?
C13 C12 C20 C21 179.68(18) . . . . ?
C13 C12 C20 C35 52.3(6) . . . . ?
C13 C12 C20 C23 -60.4(2) . . . . ?
C13 C12 C20 C34 69.0(3) . . . . ?
C14 C2 C3 C4 -175.80(19) . . . . ?
C18 C4 C5 C6 174.5(2) . . . . ?
C19 C10 C11 C12 -177.8(2) . . . . ?
C20 C12 C13 C8 179.48(17) . . . . ?
C20 C12 C13 O2 1.1(5) . . . . ?
C20 C12 C13 O4 -4.5(6) . . . . ?
C24 O3 C27 C26 -2.4(2) . . . . ?
C24 C25 C26 C27 34.9(2) . . . . ?
C25 C26 C27 O3 -20.6(2) . . . . ?
C27 O3 C24 C25 24.8(2) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C32A C33A C28A C29A 2.8(11) . . . . ?
C33A C32A C31A C30A 3.1(10) . . . . ?
C33A C28A C29A C30A -2.8(12) . . . . ?
C29A C30A C31A C32A -3.1(10) . . . . ?
C31A C32A C33A C28A -3.0(11) . . . . ?
C31A C30A C29A C28A 3.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_1c_new_a            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.923 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT420_1c_new_a            
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
_vrf_PLAT911_1c_new_a            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        405 Report
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2099581'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 Er O7, 3(C4 H8 O)'
_chemical_formula_sum            'C70 H109 Er O10'
_chemical_formula_weight         1277.83
_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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.282(3)
_cell_length_b                   17.590(4)
_cell_length_c                   28.362(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.80(3)
_cell_angle_gamma                90
_cell_volume                     6612(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            54558
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.933
_diffrn_reflns_theta_min         1.363
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12979
_reflns_number_total             15644
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0085(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         15644
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+7.4755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.068) H1A(0.088) H1B(0.088) H1C(0.088) H2A(0.078) H2B(0.078)
 H2C(0.078) H3A(0.083) H3B(0.083) H3C(0.083) H6(0.05) H8(0.063) H11A(0.095)
 H11B(0.095) H11C(0.095) H12A(0.078) H12B(0.078) H14(0.055) H16(0.056)
 H20A(0.12) H20B(0.12) H20C(0.12) H21A(0.105) H21B(0.105) H21C(0.105)
 H22A(0.072) H22B(0.072) H22C(0.072) H23A(0.092) H23B(0.092) H23C(0.092)
 H24A(0.082) H24B(0.082) H24C(0.082) H25A(0.072) H25B(0.072) H25C(0.072)
 H26A(0.075) H26B(0.075) H26C(0.075) H29(0.047) H31(0.043) H34A(0.072)
 H34B(0.072) H34C(0.072) H35A(0.041) H35B(0.041) H37(0.052) H39(0.052)
 H42A(0.114) H42B(0.114) H42C(0.114) H44A(0.072) H44B(0.072) H44C(0.072)
 H45A(0.07) H45B(0.07) H45C(0.07) H46A(0.07) H46B(0.07) H46C(0.07) H47A(0.092)
 H47B(0.092) H47C(0.092) H47D(0.092) H48A(0.069) H48B(0.069) H48C(0.099)
 H48D(0.099) H49A(0.098) H49B(0.098) H49C(0.093) H49D(0.093) H50A(0.079)
 H50B(0.079) H50C(0.079) H50D(0.079) H51A(0.051) H51B(0.051) H51C(0.079)
 H51D(0.079) H52A(0.076) H52B(0.076) H52C(0.087) H52D(0.087) H53A(0.072)
 H53B(0.072) H53C(0.089) H53D(0.089) H54A(0.054) H54B(0.054) H54C(0.078)
 H54D(0.078) H55A(0.1) H55B(0.1) H56A(0.116) H56B(0.116) H57A(0.099)
 H57B(0.099) H58A(0.067) H58B(0.067) H59A(0.063) H59B(0.063) H60A(0.093)
 H60B(0.093) H61A(0.089) H61B(0.089) H62A(0.102) H62B(0.102) H59C(0.158)
 H59D(0.158) H60C(0.125) H60D(0.125) H61C(0.137) H61D(0.137) H62C(0.234)
 H62D(0.234) H63A(0.134) H63B(0.134) H64A(0.106) H64B(0.106) H65A(0.159)
 H65B(0.159) H66A(0.21) H66B(0.21) H63C(0.138) H63D(0.138) H64C(0.121)
 H64D(0.121) H65C(0.129) H65D(0.129) H66C(0.109) H66D(0.109) H67A(0.134)
 H67B(0.134) H68A(0.108) H68B(0.108) H69A(0.126) H69B(0.126) H70A(0.221)
 H70B(0.221) H67C(0.241) H67D(0.241) H68C(0.172) H68D(0.172) H69C(0.243)
 H69D(0.243) H70C(0.357) H70D(0.357)
 Fixed X: H1(0.241324) H1A(0.284789) H1B(0.167973) H1C(0.23205) H2A(0.108851)
 H2B(0.041153) H2C(0.080083) H3A(0.145993) H3B(0.112513) H3C(0.22692)
 H6(0.313706) H8(0.489816) H11A(0.504737) H11B(0.508393) H11C(0.413982)
 H12A(0.37719) H12B(0.405524) H14(0.560569) H16(0.79568) H20A(0.770814)
 H20B(0.755915) H20C(0.659676) H21A(0.831276) H21B(0.862947) H21C(0.870969)
 H22A(0.599726) H22B(0.704547) H22C(0.658319) H23A(0.792783) H23B(0.710649)
 H23C(0.799472) H24A(0.363542) H24B(0.457696) H24C(0.476013) H25A(0.579912)
 H25B(0.560546) H25C(0.536573) H26A(0.356307) H26B(0.383294) H26C(0.289593)
 H29(0.368329) H31(0.31108) H34A(0.329853) H34B(0.337366) H34C(0.232427)
 H35A(0.385799) H35B(0.392501) H37(0.218126) H39(-0.003979) H42A(-0.020437)
 H42B(0.077145) H42C(0.003842) H44A(-0.016405) H44B(-0.042216) H44C(-0.076028)
 H45A(0.011678) H45B(0.036445) H45C(0.125351) H46A(0.220827) H46B(0.133016)
 H46C(0.162841) H47A(0.48326) H47B(0.470804) H47C(0.428358) H47D(0.504551)
 H48A(0.360923) H48B(0.417621) H48C(0.43362) H48D(0.400054) H49A(0.224922)
 H49B(0.287446) H49C(0.270895) H49D(0.241807) H50A(0.299143) H50B(0.220372)
 H50C(0.220224) H50D(0.289942) H51A(0.30193) H51B(0.188185) H51C(0.201635)
 H51D(0.286987) H52A(0.15805) H52B(0.253826) H52C(0.102614) H52D(0.177926)
 H53A(0.130206) H53B(0.060968) H53C(0.040568) H53D(0.054978) H54A(0.207111)
 H54B(0.130419) H54C(0.151139) H54D(0.207981) H55A(0.459727) H55B(0.553497)
 H56A(0.652324) H56B(0.58183) H57A(0.481899) H57B(0.590719) H58A(0.560894)
 H58B(0.448008) H59A(-0.042261) H59B(0.065595) H60A(0.112883) H60B(-0.007281)
 H61A(0.122319) H61B(0.001418) H62A(-0.016502) H62B(0.10347) H59C(0.161383)
 H59D(0.05448) H60C(-0.087354) H60D(-0.027659) H61C(-0.031377) H61D(0.074033)
 H62C(0.132272) H62D(0.021228) H63A(0.348255) H63B(0.262933) H64A(0.09922)
 H64B(0.174461) H65A(0.111097) H65B(0.219313) H66A(0.17734) H66B(0.275822)
 H63C(0.26149) H63D(0.205194) H64C(0.022644) H64D(0.100247) H65C(0.104409)
 H65D(0.174209) H66C(0.229412) H66D(0.299908) H67A(0.22626) H67B(0.112744)
 H68A(0.064124) H68B(0.181402) H69A(0.058666) H69B(0.176546) H70A(0.229782)
 H70B(0.119425) H67C(0.264692) H67D(0.191585) H68C(0.245223) H68D(0.173081)
 H69C(0.131151) H69D(0.055701) H70C(-0.009559) H70D(0.077971)
 Fixed Y: H1(0.426099) H1A(0.330084) H1B(0.307585) H1C(0.319547) H2A(0.41687)
 H2B(0.405765) H2C(0.488731) H3A(0.498356) H3B(0.412811) H3C(0.438607)
 H6(0.527339) H8(0.589649) H11A(0.595378) H11B(0.655812) H11C(0.65433)
 H12A(0.462783) H12B(0.550868) H14(0.426228) H16(0.432825) H20A(0.618968)
 H20B(0.622842) H20C(0.623732) H21A(0.431435) H21B(0.510125) H21C(0.500351)
 H22A(0.51556) H22B(0.506813) H22C(0.436015) H23A(0.417391) H23B(0.350886)
 H23C(0.346233) H24A(0.349125) H24B(0.398973) H24C(0.322298) H25A(0.393193)
 H25B(0.469896) H25C(0.466761) H26A(0.511879) H26B(0.5109) H26C(0.462618)
 H29(0.266566) H31(0.238268) H34A(0.14191) H34B(0.124791) H34C(0.151442)
 H35A(0.333392) H35B(0.41942) H37(0.276715) H39(0.418455) H42A(0.258976)
 H42B(0.224392) H42C(0.28055) H44A(0.524125) H44B(0.606705) H44C(0.532355)
 H45A(0.575477) H45B(0.652107) H45C(0.605797) H46A(0.59672) H46B(0.646788)
 H46C(0.566565) H47A(0.741793) H47B(0.661115) H47C(0.67147) H47D(0.707755)
 H48A(0.703522) H48B(0.782885) H48C(0.820097) H48D(0.791823) H49A(0.753029)
 H49B(0.825261) H49C(0.839997) H49D(0.773293) H50A(0.774183) H50B(0.709422)
 H50C(0.707047) H50D(0.762055) H51A(0.710584) H51B(0.709913) H51C(0.70689)
 H51D(0.678583) H52A(0.704847) H52B(0.650034) H52C(0.677975) H52D(0.613213)
 H53A(0.556385) H53B(0.60683) H53C(0.600187) H53D(0.540884) H54A(0.500868)
 H54B(0.545868) H54C(0.514792) H54D(0.499005) H55A(0.763251) H55B(0.719543)
 H56A(0.735999) H56B(0.809839) H57A(0.750985) H57B(0.716495) H58A(0.605062)
 H58B(0.624047) H59A(0.41814) H59B(0.455667) H60A(0.261912) H60B(0.272584)
 H61A(0.251695) H61B(0.240486) H62A(0.357352) H62B(0.37057) H59C(0.367717)
 H59D(0.404605) H60C(0.29514) H60D(0.217013) H61C(0.314167) H61D(0.271424)
 H62C(0.392583) H62D(0.424072) H63A(0.719778) H63B(0.659564) H64A(0.785689)
 H64B(0.85797) H65A(0.80134) H65B(0.840446) H66A(0.68595) H66B(0.734586)
 H63C(0.678048) H63D(0.655209) H64C(0.765584) H64D(0.775419) H65C(0.841147)
 H65D(0.858569) H66C(0.772379) H66D(0.790747) H67A(0.163396) H67B(0.194244)
 H68A(0.098237) H68B(0.085046) H69A(-0.011277) H69B(-0.025471) H70A(0.032352)
 H70B(0.010188) H67C(0.121116) H67D(0.106996) H68C(0.008853) H68D(-0.004864)
 H69C(-0.015779) H69D(-0.020035) H70C(0.075056) H70D(0.086673)
 Fixed Z: H1(0.134704) H1A(-0.000193) H1B(-0.000724) H1C(0.048509)
 H2A(0.074426) H2B(0.026114) H2C(0.041647) H3A(-0.037383) H3B(-0.049568) H3C(-
 0.054384) H6(-0.020924) H8(0.093392) H11A(-0.020649) H11B(0.021608) H11C(-
 0.016486) H12A(0.173408) H12B(0.173437) H14(0.113031) H16(0.209849)
 H20A(0.25249) H20B(0.307971) H20C(0.270911) H21A(0.291851) H21B(0.31698)
 H21C(0.261255) H22A(0.320332) H22B(0.351064) H22C(0.321538) H23A(0.106483)
 H23B(0.100841) H23C(0.14171) H24A(0.484021) H24B(0.50404) H24C(0.475468)
 H25A(0.422314) H25B(0.450678) H25C(0.394667) H26A(0.408788) H26B(0.464619)
 H26C(0.442477) H29(0.42581) H31(0.28643) H34A(0.39767) H34B(0.342597)
 H34C(0.361841) H35A(0.234522) H35B(0.252378) H37(0.214778) H39(0.16732)
 H42A(0.192532) H42B(0.170168) H42C(0.139655) H44A(0.128341) H44B(0.147919)
 H44C(0.175293) H45A(0.250061) H45B(0.222701) H45C(0.250617) H46A(0.176007)
 H46B(0.150134) H46C(0.128385) H47A(0.221897) H47B(0.196049) H47C(0.179624)
 H47D(0.220256) H48A(0.143313) H48B(0.155852) H48C(0.214291) H48D(0.161905)
 H49A(0.172308) H49B(0.192733) H49C(0.216655) H49D(0.17893) H50A(0.26828)
 H50B(0.249164) H50C(0.241294) H50D(0.274442) H51A(0.356662) H51B(0.332258)
 H51C(0.34841) H51D(0.387103) H52A(0.410834) H52B(0.422789) H52C(0.405617)
 H52D(0.427217) H53A(0.413638) H53B(0.376968) H53C(0.345573) H53D(0.38906)
 H54A(0.35336) H54B(0.316568) H54C(0.314972) H54D(0.365853) H55A(0.317093)
 H55B(0.296199) H56A(0.362607) H56B(0.367229) H57A(0.41583) H57B(0.432866)
 H58A(0.392702) H58B(0.406712) H59A(0.355876) H59B(0.369991) H60A(0.317176)
 H60B(0.314903) H61A(0.394972) H61B(0.390152) H62A(0.421992) H62B(0.423626)
 H59C(0.388528) H59D(0.398464) H60C(0.357421) H60D(0.349511) H61C(0.285113)
 H61D(0.298539) H62C(0.313654) H62D(0.323154) H63A(0.518099) H63B(0.502783)
 H64A(0.474181) H64B(0.476653) H65A(0.551496) H65B(0.551312) H66A(0.565578)
 H66B(0.585357) H63C(0.513656) H63D(0.559836) H64C(0.510351) H64D(0.470166)
 H65C(0.554691) H65D(0.511509) H66C(0.590746) H66D(0.547755) H67A(0.079751)
 H67B(0.080878) H68A(0.113626) H68B(0.127885) H69A(0.071203) H69B(0.086529)
 H70A(0.018388) H70B(-0.003507) H67C(0.061846) H67D(0.10466) H68C(0.041634)
 H68D(0.083463) H69C(-0.003409) H69D(0.038397) H70C(0.012037) H70D(-0.024058)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.38646(2) 0.56227(2) 0.28727(2) 0.03427(6) Uani 1 1 d . . . . .
O1 O 0.26558(19) 0.40613(13) 0.11106(8) 0.0453(5) Uani 1 1 d . . . . .
H1 H 0.241324 0.426099 0.134704 0.068 Uiso 1 1 calc DR U . . .
O2 O 0.51159(16) 0.54211(12) 0.24657(8) 0.0392(5) Uani 1 1 d . . . . .
O3 O 0.26418(15) 0.52028(11) 0.24329(7) 0.0344(4) Uani 1 1 d . . . . .
O4 O 0.40129(17) 0.46780(11) 0.33379(7) 0.0365(4) Uani 1 1 d . . . . .
O5 O 0.36732(18) 0.67997(13) 0.24348(9) 0.0483(5) Uani 1 1 d . . . . .
O6 O 0.2538(2) 0.60183(14) 0.33569(9) 0.0524(6) Uani 1 1 d . . . . .
O7 O 0.47408(19) 0.65339(12) 0.33982(8) 0.0459(5) Uani 1 1 d . . . . .
C1 C 0.2222(3) 0.3371(2) 0.01573(15) 0.0588(10) Uani 1 1 d . . . . .
H1A H 0.284789 0.330084 -0.000193 0.088 Uiso 1 1 calc R U . . .
H1B H 0.167973 0.307585 -0.000724 0.088 Uiso 1 1 calc R U . . .
H1C H 0.232050 0.319547 0.048509 0.088 Uiso 1 1 calc R U . . .
C2 C 0.0971(3) 0.4345(2) 0.04175(14) 0.0521(8) Uani 1 1 d . . . . .
H2A H 0.108851 0.416870 0.074426 0.078 Uiso 1 1 calc R U . . .
H2B H 0.041153 0.405765 0.026114 0.078 Uiso 1 1 calc R U . . .
H2C H 0.080083 0.488731 0.041647 0.078 Uiso 1 1 calc R U . . .
C3 C 0.1674(3) 0.4450(2) -0.03614(13) 0.0552(9) Uani 1 1 d . . . . .
H3A H 0.145993 0.498356 -0.037383 0.083 Uiso 1 1 calc R U . . .
H3B H 0.112513 0.412811 -0.049568 0.083 Uiso 1 1 calc R U . . .
H3C H 0.226920 0.438607 -0.054384 0.083 Uiso 1 1 calc R U . . .
C4 C 0.1933(3) 0.42218(19) 0.01509(12) 0.0444(7) Uani 1 1 d . . . . .
C5 C 0.2816(2) 0.46936(17) 0.03771(11) 0.0375(6) Uani 1 1 d . . . . .
C6 C 0.3328(3) 0.52181(18) 0.01177(11) 0.0419(7) Uani 1 1 d . . . . .
H6 H 0.313706 0.527339 -0.020924 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4114(3) 0.56705(19) 0.03162(14) 0.0481(8) Uani 1 1 d . . . . .
C8 C 0.4379(3) 0.5585(2) 0.07912(14) 0.0524(9) Uani 1 1 d . . . . .
H8 H 0.489816 0.589649 0.093392 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3907(2) 0.5053(2) 0.10699(12) 0.0472(8) Uani 1 1 d . . . . .
C10 C 0.3129(2) 0.46066(18) 0.08609(11) 0.0381(6) Uani 1 1 d . . . . .
C11 C 0.4643(3) 0.6231(2) 0.00137(17) 0.0633(11) Uani 1 1 d . . . . .
H11A H 0.504737 0.595378 -0.020649 0.095 Uiso 1 1 calc R U . . .
H11B H 0.508393 0.655812 0.021608 0.095 Uiso 1 1 calc R U . . .
H11C H 0.413982 0.654330 -0.016486 0.095 Uiso 1 1 calc R U . . .
C12 C 0.4206(3) 0.5011(3) 0.15920(13) 0.0650(12) Uani 1 1 d . . . . .
H12A H 0.377190 0.462783 0.173408 0.078 Uiso 1 1 calc DR U . . .
H12B H 0.405524 0.550868 0.173437 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5298(2) 0.48143(19) 0.17328(11) 0.0405(7) Uani 1 1 d . . . . .
C14 C 0.5887(3) 0.44110(19) 0.14329(13) 0.0458(7) Uani 1 1 d . . . . .
H14 H 0.560569 0.426228 0.113031 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6882(3) 0.42202(18) 0.15667(13) 0.0459(8) Uani 1 1 d . . . . .
C16 C 0.7277(3) 0.44550(19) 0.20065(13) 0.0469(8) Uani 1 1 d . . . . .
H16 H 0.795680 0.432825 0.209849 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6727(2) 0.48686(17) 0.23219(11) 0.0396(7) Uani 1 1 d . . . . .
C18 C 0.5703(2) 0.50446(16) 0.21833(11) 0.0369(6) Uani 1 1 d . . . . .
C19 C 0.7230(3) 0.5160(2) 0.27943(13) 0.0479(8) Uani 1 1 d . . . . .
C20 C 0.7278(4) 0.6033(2) 0.27753(18) 0.0801(16) Uani 1 1 d . . . . .
H20A H 0.770814 0.618968 0.252490 0.120 Uiso 1 1 calc R U . . .
H20B H 0.755915 0.622842 0.307971 0.120 Uiso 1 1 calc R U . . .
H20C H 0.659676 0.623732 0.270911 0.120 Uiso 1 1 calc R U . . .
C21 C 0.8320(3) 0.4868(3) 0.28817(15) 0.0700(13) Uani 1 1 d . . . . .
H21A H 0.831276 0.431435 0.291851 0.105 Uiso 1 1 calc R U . . .
H21B H 0.862947 0.510125 0.316980 0.105 Uiso 1 1 calc R U . . .
H21C H 0.870969 0.500351 0.261255 0.105 Uiso 1 1 calc R U . . .
C22 C 0.6663(3) 0.4914(2) 0.32188(12) 0.0482(8) Uani 1 1 d . . . . .
H22A H 0.599726 0.515560 0.320332 0.072 Uiso 1 1 calc R U . . .
H22B H 0.704547 0.506813 0.351064 0.072 Uiso 1 1 calc R U . . .
H22C H 0.658319 0.436015 0.321538 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7535(3) 0.3805(2) 0.12352(16) 0.0614(10) Uani 1 1 d . . . . .
H23A H 0.792783 0.417391 0.106483 0.092 Uiso 1 1 calc R U . . .
H23B H 0.710649 0.350886 0.100841 0.092 Uiso 1 1 calc R U . . .
H23C H 0.799472 0.346233 0.141710 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4316(3) 0.3664(2) 0.47797(11) 0.0547(9) Uani 1 1 d . . . . .
H24A H 0.363542 0.349125 0.484021 0.082 Uiso 1 1 calc R U . . .
H24B H 0.457696 0.398973 0.504040 0.082 Uiso 1 1 calc R U . . .
H24C H 0.476013 0.322298 0.475468 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5360(3) 0.4377(2) 0.42414(12) 0.0481(8) Uani 1 1 d . . . . .
H25A H 0.579912 0.393193 0.422314 0.072 Uiso 1 1 calc R U . . .
H25B H 0.560546 0.469896 0.450678 0.072 Uiso 1 1 calc R U . . .
H25C H 0.536573 0.466761 0.394667 0.072 Uiso 1 1 calc R U . . .
C26 C 0.3579(3) 0.4805(2) 0.43740(12) 0.0500(8) Uani 1 1 d . . . . .
H26A H 0.356307 0.511879 0.408788 0.075 Uiso 1 1 calc R U . . .
H26B H 0.383294 0.510900 0.464619 0.075 Uiso 1 1 calc R U . . .
H26C H 0.289593 0.462618 0.442477 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4279(3) 0.41163(19) 0.43159(11) 0.0435(7) Uani 1 1 d . . . . .
C28 C 0.3893(2) 0.36345(17) 0.38887(10) 0.0374(6) Uani 1 1 d . . . . .
C29 C 0.3643(2) 0.28695(17) 0.39472(11) 0.0391(6) Uani 1 1 d . . . . .
H29 H 0.368329 0.266566 0.425810 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3339(2) 0.23936(17) 0.35753(11) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.3304(2) 0.27013(16) 0.31253(10) 0.0360(6) Uani 1 1 d . . . . .
H31 H 0.311080 0.238268 0.286430 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3537(2) 0.34511(15) 0.30398(10) 0.0314(5) Uani 1 1 d . . . . .
C33 C 0.3816(2) 0.39443(16) 0.34229(10) 0.0336(6) Uani 1 1 d . . . . .
C34 C 0.3059(3) 0.15712(18) 0.36562(13) 0.0481(8) Uani 1 1 d . . . . .
H34A H 0.329853 0.141910 0.397670 0.072 Uiso 1 1 calc R U . . .
H34B H 0.337366 0.124791 0.342597 0.072 Uiso 1 1 calc R U . . .
H34C H 0.232427 0.151442 0.361841 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3521(2) 0.37218(16) 0.25329(10) 0.0338(6) Uani 1 1 d . . . . .
H35A H 0.385799 0.333392 0.234522 0.041 Uiso 1 1 calc R U . . .
H35B H 0.392501 0.419420 0.252378 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2483(2) 0.38767(16) 0.22965(10) 0.0345(6) Uani 1 1 d . . . . .
C37 C 0.1910(3) 0.32659(17) 0.21184(12) 0.0431(7) Uani 1 1 d . . . . .
H37 H 0.218126 0.276715 0.214778 0.052 Uiso 1 1 calc R U . . .
C38 C 0.0952(3) 0.33650(19) 0.18986(13) 0.0500(8) Uani 1 1 d . . . . .
C39 C 0.0603(3) 0.41083(19) 0.18332(12) 0.0437(7) Uani 1 1 d . . . . .
H39 H -0.003979 0.418455 0.167320 0.052 Uiso 1 1 calc R U . . .
C40 C 0.1156(2) 0.47471(17) 0.19921(10) 0.0363(6) Uani 1 1 d . . . . .
C41 C 0.2098(2) 0.46229(16) 0.22460(10) 0.0324(6) Uani 1 1 d . . . . .
C42 C 0.0335(4) 0.2692(2) 0.17143(19) 0.0760(14) Uani 1 1 d . . . . .
H42A H -0.020437 0.258976 0.192532 0.114 Uiso 1 1 calc R U . . .
H42B H 0.077145 0.224392 0.170168 0.114 Uiso 1 1 calc R U . . .
H42C H 0.003842 0.280550 0.139655 0.114 Uiso 1 1 calc R U . . .
C43 C 0.0776(2) 0.55520(17) 0.18692(11) 0.0395(6) Uani 1 1 d . . . . .
C44 C -0.0235(3) 0.5545(2) 0.15688(13) 0.0483(8) Uani 1 1 d . . . . .
H44A H -0.016405 0.524125 0.128341 0.072 Uiso 1 1 calc R U . . .
H44B H -0.042216 0.606705 0.147919 0.072 Uiso 1 1 calc R U . . .
H44C H -0.076028 0.532355 0.175293 0.072 Uiso 1 1 calc R U . . .
C45 C 0.0613(3) 0.6013(2) 0.23160(13) 0.0465(7) Uani 1 1 d . . . . .
H45A H 0.011678 0.575477 0.250061 0.070 Uiso 1 1 calc R U . . .
H45B H 0.036445 0.652107 0.222701 0.070 Uiso 1 1 calc R U . . .
H45C H 0.125351 0.605797 0.250617 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1556(3) 0.59492(19) 0.15771(13) 0.0468(8) Uani 1 1 d . . . . .
H46A H 0.220827 0.596720 0.176007 0.070 Uiso 1 1 calc R U . . .
H46B H 0.133016 0.646788 0.150134 0.070 Uiso 1 1 calc R U . . .
H46C H 0.162841 0.566565 0.128385 0.070 Uiso 1 1 calc R U . . .
C47 C 0.4334(4) 0.7053(3) 0.20757(18) 0.0764(13) Uani 1 1 d D . . . .
H47A H 0.483260 0.741793 0.221897 0.092 Uiso 0.505(16) 1 calc R U P A 1
H47B H 0.470804 0.661115 0.196049 0.092 Uiso 0.505(16) 1 calc R U P A 1
H47C H 0.428358 0.671470 0.179624 0.092 Uiso 0.495(16) 1 calc R U P A 2
H47D H 0.504551 0.707755 0.220256 0.092 Uiso 0.495(16) 1 calc R U P A 2
C48 C 0.3789(7) 0.7405(6) 0.1688(4) 0.058(3) Uani 0.505(16) 1 d . . P A 1
H48A H 0.360923 0.703522 0.143313 0.069 Uiso 0.505(16) 1 calc R U P A 1
H48B H 0.417621 0.782885 0.155852 0.069 Uiso 0.505(16) 1 calc R U P A 1
C48A C 0.3935(7) 0.7815(7) 0.1959(6) 0.083(5) Uani 0.495(16) 1 d D . P A 2
H48C H 0.433620 0.820097 0.214291 0.099 Uiso 0.495(16) 1 calc R U P A 2
H48D H 0.400054 0.791823 0.161905 0.099 Uiso 0.495(16) 1 calc R U P A 2
C49 C 0.2865(17) 0.7690(8) 0.1913(7) 0.081(4) Uani 0.505(16) 1 d . U P A 1
H49A H 0.224922 0.753029 0.172308 0.098 Uiso 0.505(16) 1 calc R U P A 1
H49B H 0.287446 0.825261 0.192733 0.098 Uiso 0.505(16) 1 calc R U P A 1
C49A C 0.2877(18) 0.7880(9) 0.2063(6) 0.077(4) Uani 0.495(16) 1 d D U P A 2
H49C H 0.270895 0.839997 0.216655 0.093 Uiso 0.495(16) 1 calc R U P A 2
H49D H 0.241807 0.773293 0.178930 0.093 Uiso 0.495(16) 1 calc R U P A 2
C50 C 0.2854(3) 0.7345(2) 0.24393(19) 0.0656(11) Uani 1 1 d D . . . .
H50A H 0.299143 0.774183 0.268280 0.079 Uiso 0.505(16) 1 calc R U P A 1
H50B H 0.220372 0.709422 0.249164 0.079 Uiso 0.505(16) 1 calc R U P A 1
H50C H 0.220224 0.707047 0.241294 0.079 Uiso 0.495(16) 1 calc R U P A 2
H50D H 0.289942 0.762055 0.274442 0.079 Uiso 0.495(16) 1 calc R U P A 2
C51 C 0.2380(12) 0.6816(10) 0.3530(6) 0.043(3) Uani 0.35(2) 1 d . . P B 1
H51A H 0.301930 0.710584 0.356662 0.051 Uiso 0.35(2) 1 calc R U P B 1
H51B H 0.188185 0.709913 0.332258 0.051 Uiso 0.35(2) 1 calc R U P B 1
C51A C 0.2267(10) 0.6625(6) 0.3672(4) 0.066(3) Uani 0.65(2) 1 d . . P B 2
H51C H 0.201635 0.706890 0.348410 0.079 Uiso 0.65(2) 1 calc R U P B 2
H51D H 0.286987 0.678583 0.387103 0.079 Uiso 0.65(2) 1 calc R U P B 2
C52 C 0.1986(16) 0.6626(10) 0.3989(6) 0.063(4) Uani 0.35(2) 1 d . . P B 1
H52A H 0.158050 0.704847 0.410834 0.076 Uiso 0.35(2) 1 calc R U P B 1
H52B H 0.253826 0.650034 0.422789 0.076 Uiso 0.35(2) 1 calc R U P B 1
C52A C 0.1474(11) 0.6356(7) 0.3976(3) 0.072(3) Uani 0.65(2) 1 d . . P B 2
H52C H 0.102614 0.677975 0.405617 0.087 Uiso 0.65(2) 1 calc R U P B 2
H52D H 0.177926 0.613213 0.427217 0.087 Uiso 0.65(2) 1 calc R U P B 2
C53 C 0.1311(15) 0.5912(10) 0.3862(8) 0.060(5) Uani 0.35(2) 1 d . . P B 1
H53A H 0.130206 0.556385 0.413638 0.072 Uiso 0.35(2) 1 calc R U P B 1
H53B H 0.060968 0.606830 0.376968 0.072 Uiso 0.35(2) 1 calc R U P B 1
C53A C 0.0900(10) 0.5769(6) 0.3689(4) 0.074(3) Uani 0.65(2) 1 d . . P B 2
H53C H 0.040568 0.600187 0.345573 0.089 Uiso 0.65(2) 1 calc R U P B 2
H53D H 0.054978 0.540884 0.389060 0.089 Uiso 0.65(2) 1 calc R U P B 2
C54 C 0.1793(17) 0.5514(17) 0.3442(11) 0.045(4) Uani 0.35(2) 1 d . . P B 1
H54A H 0.207111 0.500868 0.353360 0.054 Uiso 0.35(2) 1 calc R U P B 1
H54B H 0.130419 0.545868 0.316568 0.054 Uiso 0.35(2) 1 calc R U P B 1
C54A C 0.1764(13) 0.5387(10) 0.3451(8) 0.065(4) Uani 0.65(2) 1 d . . P B 2
H54C H 0.151139 0.514792 0.314972 0.078 Uiso 0.65(2) 1 calc R U P B 2
H54D H 0.207981 0.499005 0.365853 0.078 Uiso 0.65(2) 1 calc R U P B 2
C55 C 0.5149(5) 0.7264(2) 0.32457(17) 0.0831(17) Uani 1 1 d . . . . .
H55A H 0.459727 0.763251 0.317093 0.100 Uiso 1 1 calc R U . . .
H55B H 0.553497 0.719543 0.296199 0.100 Uiso 1 1 calc R U . . .
C56 C 0.5822(5) 0.7536(3) 0.36534(19) 0.097(2) Uani 1 1 d . . . . .
H56A H 0.652324 0.735999 0.362607 0.116 Uiso 1 1 calc R U . . .
H56B H 0.581830 0.809839 0.367229 0.116 Uiso 1 1 calc R U . . .
C57 C 0.5395(5) 0.7205(3) 0.40598(16) 0.0823(16) Uani 1 1 d . . . . .
H57A H 0.481899 0.750985 0.415830 0.099 Uiso 1 1 calc R U . . .
H57B H 0.590719 0.716495 0.432866 0.099 Uiso 1 1 calc R U . . .
C58 C 0.5050(3) 0.6423(2) 0.38897(13) 0.0555(9) Uani 1 1 d . . . . .
H58A H 0.560894 0.605062 0.392702 0.067 Uiso 1 1 calc R U . . .
H58B H 0.448008 0.624047 0.406712 0.067 Uiso 1 1 calc R U . . .
O8 O 0.0698(7) 0.3734(5) 0.3228(3) 0.046(3) Uani 0.306(9) 1 d D U P C 1
C59 C 0.0304(10) 0.4071(6) 0.3626(4) 0.052(3) Uani 0.306(9) 1 d D U P C 1
H59A H -0.042261 0.418140 0.355876 0.063 Uiso 0.306(9) 1 calc R U P C 1
H59B H 0.065595 0.455667 0.369991 0.063 Uiso 0.306(9) 1 calc R U P C 1
C60 C 0.0572(17) 0.2901(10) 0.3308(6) 0.078(5) Uani 0.306(9) 1 d D U P C 1
H60A H 0.112883 0.261912 0.317176 0.093 Uiso 0.306(9) 1 calc R U P C 1
H60B H -0.007281 0.272584 0.314903 0.093 Uiso 0.306(9) 1 calc R U P C 1
C61 C 0.0576(17) 0.2745(8) 0.3828(6) 0.074(5) Uani 0.306(9) 1 d D U P C 1
H61A H 0.122319 0.251695 0.394972 0.089 Uiso 0.306(9) 1 calc R U P C 1
H61B H 0.001418 0.240486 0.390152 0.089 Uiso 0.306(9) 1 calc R U P C 1
C62 C 0.0435(18) 0.3557(9) 0.4031(5) 0.085(5) Uani 0.306(9) 1 d D U P C 1
H62A H -0.016502 0.357352 0.421992 0.102 Uiso 0.306(9) 1 calc R U P C 1
H62B H 0.103470 0.370570 0.423626 0.102 Uiso 0.306(9) 1 calc R U P C 1
O8A O 0.0502(13) 0.2916(8) 0.3913(4) 0.208(5) Uani 0.694(9) 1 d D U P C 2
C59A C 0.0880(11) 0.3654(7) 0.3799(5) 0.132(4) Uani 0.694(9) 1 d D U P C 2
H59C H 0.161383 0.367717 0.388528 0.158 Uiso 0.694(9) 1 calc R U P C 2
H59D H 0.054480 0.404605 0.398464 0.158 Uiso 0.694(9) 1 calc R U P C 2
C60A C -0.0204(7) 0.2728(5) 0.3527(3) 0.105(3) Uani 0.694(9) 1 d D U P C 2
H60C H -0.087354 0.295140 0.357421 0.125 Uiso 0.694(9) 1 calc R U P C 2
H60D H -0.027659 0.217013 0.349511 0.125 Uiso 0.694(9) 1 calc R U P C 2
C61A C 0.0220(9) 0.3053(7) 0.3106(4) 0.114(3) Uani 0.694(9) 1 d D U P C 2
H61C H -0.031377 0.314167 0.285113 0.137 Uiso 0.694(9) 1 calc R U P C 2
H61D H 0.074033 0.271424 0.298539 0.137 Uiso 0.694(9) 1 calc R U P C 2
C62A C 0.0689(18) 0.3812(9) 0.3287(6) 0.195(7) Uani 0.694(9) 1 d D U P C 2
H62C H 0.132272 0.392583 0.313654 0.234 Uiso 0.694(9) 1 calc R U P C 2
H62D H 0.021228 0.424072 0.323154 0.234 Uiso 0.694(9) 1 calc R U P C 2
O9 O 0.2455(5) 0.7576(4) 0.4727(2) 0.0792(19) Uani 0.557(6) 1 d . U P D 1
C63 C 0.2745(10) 0.7134(8) 0.5119(4) 0.112(4) Uani 0.557(6) 1 d D U P D 1
H63A H 0.348255 0.719778 0.518099 0.134 Uiso 0.557(6) 1 calc R U P D 1
H63B H 0.262933 0.659564 0.502783 0.134 Uiso 0.557(6) 1 calc R U P D 1
C64 C 0.1659(8) 0.8046(6) 0.4868(4) 0.088(3) Uani 0.557(6) 1 d D U P D 1
H64A H 0.099220 0.785689 0.474181 0.106 Uiso 0.557(6) 1 calc R U P D 1
H64B H 0.174461 0.857970 0.476653 0.106 Uiso 0.557(6) 1 calc R U P D 1
C65 C 0.1786(18) 0.7969(10) 0.5389(6) 0.133(5) Uani 0.557(6) 1 d D U P D 1
H65A H 0.111097 0.801340 0.551496 0.159 Uiso 0.557(6) 1 calc R U P D 1
H65B H 0.219313 0.840446 0.551312 0.159 Uiso 0.557(6) 1 calc R U P D 1
C66 C 0.2264(19) 0.7259(14) 0.5582(6) 0.175(7) Uani 0.557(6) 1 d D U P D 1
H66A H 0.177340 0.685950 0.565578 0.210 Uiso 0.557(6) 1 calc R U P D 1
H66B H 0.275822 0.734586 0.585357 0.210 Uiso 0.557(6) 1 calc R U P D 1
O9A O 0.1243(7) 0.6940(6) 0.5104(4) 0.113(3) Uani 0.443(6) 1 d . U P D 2
C63A C 0.2076(15) 0.6933(9) 0.5342(7) 0.115(5) Uani 0.443(6) 1 d D U P D 2
H63C H 0.261490 0.678048 0.513656 0.138 Uiso 0.443(6) 1 calc R U P D 2
H63D H 0.205194 0.655209 0.559836 0.138 Uiso 0.443(6) 1 calc R U P D 2
C64A C 0.0949(11) 0.7626(9) 0.5039(6) 0.101(4) Uani 0.443(6) 1 d D U P D 2
H64C H 0.022644 0.765584 0.510351 0.121 Uiso 0.443(6) 1 calc R U P D 2
H64D H 0.100247 0.775419 0.470166 0.121 Uiso 0.443(6) 1 calc R U P D 2
C65A C 0.1478(14) 0.8180(10) 0.5315(7) 0.108(5) Uani 0.443(6) 1 d D U P D 2
H65C H 0.104409 0.841147 0.554691 0.129 Uiso 0.443(6) 1 calc R U P D 2
H65D H 0.174209 0.858569 0.511509 0.129 Uiso 0.443(6) 1 calc R U P D 2
C66A C 0.2328(12) 0.7724(8) 0.5560(5) 0.091(4) Uani 0.443(6) 1 d D U P D 2
H66C H 0.229412 0.772379 0.590746 0.109 Uiso 0.443(6) 1 calc R U P D 2
H66D H 0.299908 0.790747 0.547755 0.109 Uiso 0.443(6) 1 calc R U P D 2
O10 O 0.1317(15) 0.1254(11) 0.0140(7) 0.136(6) Uani 0.373(12) 1 d . U P E 1
C67 C 0.1544(17) 0.1497(9) 0.0733(7) 0.112(6) Uani 0.373(12) 1 d D . P E 1
H67A H 0.226260 0.163396 0.079751 0.134 Uiso 0.373(12) 1 calc R U P E 1
H67B H 0.112744 0.194244 0.080878 0.134 Uiso 0.373(12) 1 calc R U P E 1
C68 C 0.1306(11) 0.0891(9) 0.1008(6) 0.090(5) Uani 0.373(12) 1 d D . P E 1
H68A H 0.064124 0.098237 0.113626 0.108 Uiso 0.373(12) 1 calc R U P E 1
H68B H 0.181402 0.085046 0.127885 0.108 Uiso 0.373(12) 1 calc R U P E 1
C69 C 0.1269(15) 0.0116(10) 0.0726(7) 0.105(6) Uani 0.373(12) 1 d D . P E 1
H69A H 0.058666 -0.011277 0.071203 0.126 Uiso 0.373(12) 1 calc R U P E 1
H69B H 0.176546 -0.025471 0.086529 0.126 Uiso 0.373(12) 1 calc R U P E 1
C70 C 0.157(3) 0.0405(16) 0.0214(10) 0.184(15) Uani 0.373(12) 1 d D . P E 1
H70A H 0.229782 0.032352 0.018388 0.221 Uiso 0.373(12) 1 calc R U P E 1
H70B H 0.119425 0.010188 -0.003507 0.221 Uiso 0.373(12) 1 calc R U P E 1
O10A O 0.1127(16) 0.1336(11) 0.0412(8) 0.226(7) Uani 0.627(12) 1 d D U P E 2
C67A C 0.199(2) 0.1008(14) 0.0704(7) 0.200(9) Uani 0.627(12) 1 d D . P E 2
H67C H 0.264692 0.121116 0.061846 0.241 Uiso 0.627(12) 1 calc R U P E 2
H67D H 0.191585 0.106996 0.104660 0.241 Uiso 0.627(12) 1 calc R U P E 2
C68A C 0.1826(15) 0.0267(12) 0.0552(5) 0.143(5) Uani 0.627(12) 1 d . . P E 2
H68C H 0.245223 0.008853 0.041634 0.172 Uiso 0.627(12) 1 calc R U P E 2
H68D H 0.173081 -0.004864 0.083463 0.172 Uiso 0.627(12) 1 calc R U P E 2
C69A C 0.1062(19) 0.0122(13) 0.0238(7) 0.202(9) Uani 0.627(12) 1 d . . P E 2
H69C H 0.131151 -0.015779 -0.003409 0.243 Uiso 0.627(12) 1 calc R U P E 2
H69D H 0.055701 -0.020035 0.038397 0.243 Uiso 0.627(12) 1 calc R U P E 2
C70A C 0.064(2) 0.0762(13) 0.0092(9) 0.298(16) Uani 0.627(12) 1 d D . P E 2
H70C H -0.009559 0.075056 0.012037 0.357 Uiso 0.627(12) 1 calc R U P E 2
H70D H 0.077971 0.086673 -0.024058 0.357 Uiso 0.627(12) 1 calc R U P E 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
Er1 O2 2.115(2) . ?
Er1 O3 2.114(2) . ?
Er1 O4 2.123(2) . ?
Er1 O5 2.419(2) . ?
Er1 O6 2.408(3) . ?
Er1 O7 2.432(2) . ?
O1 H1 0.8400 . ?
O1 C10 1.370(4) . ?
O2 C18 1.330(4) . ?
O3 C41 1.339(3) . ?
O4 C33 1.342(3) . ?
O5 C47 1.457(5) . ?
O5 C50 1.452(4) . ?
O6 C51 1.506(17) . ?
O6 C51A 1.452(10) . ?
O6 C54 1.36(3) . ?
O6 C54A 1.547(17) . ?
O7 C55 1.471(4) . ?
O7 C58 1.440(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.545(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.543(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.525(5) . ?
C4 C5 1.542(5) . ?
C5 C6 1.386(5) . ?
C5 C10 1.415(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(5) . ?
C7 C8 1.378(5) . ?
C7 C11 1.510(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(5) . ?
C9 C10 1.398(5) . ?
C9 C12 1.509(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(5) . ?
C13 C14 1.388(5) . ?
C13 C18 1.412(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 C16 1.384(5) . ?
C15 C23 1.509(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(5) . ?
C17 C18 1.425(4) . ?
C17 C19 1.545(5) . ?
C19 C20 1.538(5) . ?
C19 C21 1.539(5) . ?
C19 C22 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.535(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.535(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.544(5) . ?
C27 C28 1.539(4) . ?
C28 C29 1.398(4) . ?
C28 C33 1.426(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(4) . ?
C30 C31 1.384(4) . ?
C30 C34 1.515(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C32 C33 1.421(4) . ?
C32 C35 1.513(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(4) . ?
C36 C37 1.392(4) . ?
C36 C41 1.413(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C38 C39 1.395(5) . ?
C38 C42 1.514(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(4) . ?
C40 C41 1.419(4) . ?
C40 C43 1.535(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.541(5) . ?
C43 C45 1.532(5) . ?
C43 C46 1.537(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.418(9) . ?
C47 C48A 1.472(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.51(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.46(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.61(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.424(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.474(17) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.483(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.57(2) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.492(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.56(3) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.52(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.493(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.441(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.518(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.406(14) . ?
O8 C60 1.494(19) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.462(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.498(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.557(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.436(12) . ?
O8A C60A 1.433(12) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.484(14) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.469(11) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.547(14) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.391(12) . ?
O9 C64 1.421(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.515(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.483(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.489(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.257(18) . ?
O9A C64A 1.277(17) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.550(16) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.409(16) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.516(16) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.74(3) . ?
O10 C70 1.54(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.37(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.58(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.61(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.483(17) . ?
O10A C70A 1.475(17) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.39(3) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.33(2) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.31(3) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O4 99.44(8) . . ?
O2 Er1 O5 85.58(8) . . ?
O2 Er1 O6 172.29(8) . . ?
O2 Er1 O7 94.79(9) . . ?
O3 Er1 O2 102.72(8) . . ?
O3 Er1 O4 97.43(8) . . ?
O3 Er1 O5 86.88(8) . . ?
O3 Er1 O6 82.81(8) . . ?
O3 Er1 O7 155.42(8) . . ?
O4 Er1 O5 172.44(8) . . ?
O4 Er1 O6 85.01(9) . . ?
O4 Er1 O7 96.55(8) . . ?
O5 Er1 O7 77.31(8) . . ?
O6 Er1 O5 89.40(9) . . ?
O6 Er1 O7 78.38(9) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Er1 157.62(19) . . ?
C41 O3 Er1 150.80(18) . . ?
C33 O4 Er1 148.59(18) . . ?
C47 O5 Er1 125.0(2) . . ?
C50 O5 Er1 127.9(2) . . ?
C50 O5 C47 106.9(3) . . ?
C51 O6 Er1 125.3(6) . . ?
C51A O6 Er1 141.6(6) . . ?
C51A O6 C54A 103.1(9) . . ?
C54 O6 Er1 118.7(12) . . ?
C54 O6 C51 115.5(13) . . ?
C54A O6 Er1 114.2(8) . . ?
C55 O7 Er1 124.5(2) . . ?
C58 O7 Er1 126.73(18) . . ?
C58 O7 C55 108.4(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C2 C4 C1 110.1(3) . . ?
C3 C4 C1 107.9(3) . . ?
C3 C4 C2 106.7(3) . . ?
C3 C4 C5 111.9(3) . . ?
C5 C4 C1 109.6(3) . . ?
C5 C4 C2 110.6(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 C10 117.6(3) . . ?
C10 C5 C4 120.8(3) . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 122.9(3) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C11 120.3(4) . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C11 121.9(4) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C12 119.2(3) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C12 121.9(3) . . ?
O1 C10 C5 117.5(3) . . ?
O1 C10 C9 121.7(3) . . ?
C9 C10 C5 120.8(3) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.1 . . ?
C9 C12 H12B 108.1 . . ?
C9 C12 C13 117.0(3) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 C12 118.2(3) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C23 121.4(4) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C23 120.5(3) . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.4(3) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 117.8(3) . . ?
C16 C17 C19 120.9(3) . . ?
C18 C17 C19 121.2(3) . . ?
O2 C18 C13 119.0(3) . . ?
O2 C18 C17 121.9(3) . . ?
C13 C18 C17 119.1(3) . . ?
C20 C19 C17 108.5(3) . . ?
C20 C19 C21 107.3(4) . . ?
C21 C19 C17 112.2(3) . . ?
C22 C19 C17 112.5(3) . . ?
C22 C19 C20 109.5(4) . . ?
C22 C19 C21 106.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C26 107.5(3) . . ?
C24 C27 C28 112.3(3) . . ?
C25 C27 C24 107.2(3) . . ?
C25 C27 C26 110.8(3) . . ?
C25 C27 C28 108.8(3) . . ?
C28 C27 C26 110.1(3) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 C33 118.3(3) . . ?
C33 C28 C27 121.2(3) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.4(3) . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C34 121.6(3) . . ?
C31 C30 C29 117.1(3) . . ?
C31 C30 C34 121.3(3) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(3) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 C35 118.6(2) . . ?
C33 C32 C35 121.4(2) . . ?
O4 C33 C28 122.1(2) . . ?
O4 C33 C32 119.6(2) . . ?
C32 C33 C28 118.3(3) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.4 . . ?
C32 C35 H35B 108.4 . . ?
C32 C35 C36 115.5(3) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 C41 119.7(3) . . ?
C41 C36 C35 121.6(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.9(3) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 C42 121.0(3) . . ?
C39 C38 C42 121.3(3) . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.2(3) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 C41 117.7(3) . . ?
C39 C40 C43 120.7(3) . . ?
C41 C40 C43 121.5(3) . . ?
O3 C41 C36 119.0(2) . . ?
O3 C41 C40 121.2(3) . . ?
C36 C41 C40 119.7(3) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.3(3) . . ?
C40 C43 C46 108.5(3) . . ?
C45 C43 C40 111.3(3) . . ?
C45 C43 C44 107.2(3) . . ?
C45 C43 C46 110.0(3) . . ?
C46 C43 C44 107.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.2 . . ?
O5 C47 H47B 109.2 . . ?
O5 C47 H47C 111.3 . . ?
O5 C47 H47D 111.3 . . ?
O5 C47 C48A 102.2(6) . . ?
H47A C47 H47B 107.9 . . ?
H47C C47 H47D 109.2 . . ?
C48 C47 O5 112.1(5) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C48A C47 H47C 111.3 . . ?
C48A C47 H47D 111.3 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C47 C48 C49 101.8(9) . . ?
H48A C48 H48B 109.3 . . ?
C49 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C47 C48A H48C 109.4 . . ?
C47 C48A H48D 109.4 . . ?
H48C C48A H48D 108.0 . . ?
C49A C48A C47 111.3(8) . . ?
C49A C48A H48C 109.4 . . ?
C49A C48A H48D 109.4 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.9 . . ?
C48 C49 C50 108.9(11) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
C48A C49A H49C 111.8 . . ?
C48A C49A H49D 111.8 . . ?
H49C C49A H49D 109.5 . . ?
C50 C49A C48A 99.8(13) . . ?
C50 C49A H49C 111.8 . . ?
C50 C49A H49D 111.8 . . ?
O5 C50 C49 100.9(7) . . ?
O5 C50 H50A 111.6 . . ?
O5 C50 H50B 111.6 . . ?
O5 C50 H50C 109.2 . . ?
O5 C50 H50D 109.2 . . ?
C49 C50 H50A 111.6 . . ?
C49 C50 H50B 111.6 . . ?
C49A C50 O5 112.1(9) . . ?
C49A C50 H50C 109.2 . . ?
C49A C50 H50D 109.2 . . ?
H50A C50 H50B 109.4 . . ?
H50C C50 H50D 107.9 . . ?
O6 C51 H51A 112.1 . . ?
O6 C51 H51B 112.1 . . ?
H51A C51 H51B 109.8 . . ?
C52 C51 O6 98.2(10) . . ?
C52 C51 H51A 112.1 . . ?
C52 C51 H51B 112.1 . . ?
O6 C51A H51C 109.7 . . ?
O6 C51A H51D 109.7 . . ?
O6 C51A C52A 109.7(8) . . ?
H51C C51A H51D 108.2 . . ?
C52A C51A H51C 109.7 . . ?
C52A C51A H51D 109.7 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102.1(12) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51A C52A H52C 110.7 . . ?
C51A C52A H52D 110.7 . . ?
C51A C52A C53A 105.1(8) . . ?
H52C C52A H52D 108.8 . . ?
C53A C52A H52C 110.7 . . ?
C53A C52A H52D 110.7 . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C54 C53 C52 106.1(14) . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C52A C53A H53C 111.8 . . ?
C52A C53A H53D 111.8 . . ?
C52A C53A C54A 100.0(10) . . ?
H53C C53A H53D 109.5 . . ?
C54A C53A H53C 111.8 . . ?
C54A C53A H53D 111.8 . . ?
O6 C54 C53 100.6(19) . . ?
O6 C54 H54A 111.7 . . ?
O6 C54 H54B 111.7 . . ?
C53 C54 H54A 111.7 . . ?
C53 C54 H54B 111.7 . . ?
H54A C54 H54B 109.4 . . ?
O6 C54A H54C 110.4 . . ?
O6 C54A H54D 110.4 . . ?
C53A C54A O6 106.8(11) . . ?
C53A C54A H54C 110.4 . . ?
C53A C54A H54D 110.4 . . ?
H54C C54A H54D 108.6 . . ?
O7 C55 H55A 110.7 . . ?
O7 C55 H55B 110.7 . . ?
O7 C55 C56 105.4(3) . . ?
H55A C55 H55B 108.8 . . ?
C56 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 C55 104.1(4) . . ?
C57 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C56 C57 H57A 111.0 . . ?
C56 C57 H57B 111.0 . . ?
C56 C57 C58 103.8(4) . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 H57A 111.0 . . ?
C58 C57 H57B 111.0 . . ?
O7 C58 C57 104.2(3) . . ?
O7 C58 H58A 110.9 . . ?
O7 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C59 O8 C60 103.9(9) . . ?
O8 C59 H59A 109.7 . . ?
O8 C59 H59B 109.7 . . ?
O8 C59 C62 109.8(9) . . ?
H59A C59 H59B 108.2 . . ?
C62 C59 H59A 109.7 . . ?
C62 C59 H59B 109.7 . . ?
O8 C60 H60A 109.8 . . ?
O8 C60 H60B 109.8 . . ?
O8 C60 C61 109.6(13) . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C60 C61 H61A 111.4 . . ?
C60 C61 H61B 111.4 . . ?
C60 C61 C62 101.8(11) . . ?
H61A C61 H61B 109.3 . . ?
C62 C61 H61A 111.4 . . ?
C62 C61 H61B 111.4 . . ?
C59 C62 C61 106.7(10) . . ?
C59 C62 H62A 110.4 . . ?
C59 C62 H62B 110.4 . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C60A O8A C59A 104.9(9) . . ?
O8A C59A H59C 109.6 . . ?
O8A C59A H59D 109.6 . . ?
O8A C59A C62A 110.4(10) . . ?
H59C C59A H59D 108.1 . . ?
C62A C59A H59C 109.6 . . ?
C62A C59A H59D 109.6 . . ?
O8A C60A H60C 110.7 . . ?
O8A C60A H60D 110.7 . . ?
O8A C60A C61A 105.4(8) . . ?
H60C C60A H60D 108.8 . . ?
C61A C60A H60C 110.7 . . ?
C61A C60A H60D 110.7 . . ?
C60A C61A H61C 111.1 . . ?
C60A C61A H61D 111.1 . . ?
C60A C61A C62A 103.4(9) . . ?
H61C C61A H61D 109.0 . . ?
C62A C61A H61C 111.1 . . ?
C62A C61A H61D 111.1 . . ?
C59A C62A C61A 101.7(9) . . ?
C59A C62A H62C 111.4 . . ?
C59A C62A H62D 111.4 . . ?
C61A C62A H62C 111.4 . . ?
C61A C62A H62D 111.4 . . ?
H62C C62A H62D 109.3 . . ?
C63 O9 C64 105.8(8) . . ?
O9 C63 H63A 107.3 . . ?
O9 C63 H63B 107.3 . . ?
O9 C63 C66 120.1(12) . . ?
H63A C63 H63B 106.9 . . ?
C66 C63 H63A 107.3 . . ?
C66 C63 H63B 107.3 . . ?
O9 C64 H64A 111.6 . . ?
O9 C64 H64B 111.6 . . ?
O9 C64 C65 100.9(11) . . ?
H64A C64 H64B 109.4 . . ?
C65 C64 H64A 111.6 . . ?
C65 C64 H64B 111.6 . . ?
C64 C65 H65A 107.9 . . ?
C64 C65 H65B 107.9 . . ?
C64 C65 C66 117.5(14) . . ?
H65A C65 H65B 107.2 . . ?
C66 C65 H65A 107.9 . . ?
C66 C65 H65B 107.9 . . ?
C63 C66 H66A 113.7 . . ?
C63 C66 H66B 113.7 . . ?
C65 C66 C63 89.8(14) . . ?
C65 C66 H66A 113.7 . . ?
C65 C66 H66B 113.7 . . ?
H66A C66 H66B 110.9 . . ?
C63A O9A C64A 109.7(12) . . ?
O9A C63A H63C 109.4 . . ?
O9A C63A H63D 109.4 . . ?
O9A C63A C66A 111.3(14) . . ?
H63C C63A H63D 108.0 . . ?
C66A C63A H63C 109.4 . . ?
C66A C63A H63D 109.4 . . ?
O9A C64A H64C 108.3 . . ?
O9A C64A H64D 108.3 . . ?
O9A C64A C65A 115.8(14) . . ?
H64C C64A H64D 107.4 . . ?
C65A C64A H64C 108.3 . . ?
C65A C64A H64D 108.3 . . ?
C64A C65A H65C 111.3 . . ?
C64A C65A H65D 111.3 . . ?
C64A C65A C66A 102.5(13) . . ?
H65C C65A H65D 109.2 . . ?
C66A C65A H65C 111.3 . . ?
C66A C65A H65D 111.3 . . ?
C63A C66A H66C 112.0 . . ?
C63A C66A H66D 112.0 . . ?
C65A C66A C63A 99.1(12) . . ?
C65A C66A H66C 112.0 . . ?
C65A C66A H66D 112.0 . . ?
H66C C66A H66D 109.6 . . ?
C70 O10 C67 94.8(15) . . ?
O10 C67 H67A 109.9 . . ?
O10 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 O10 109.1(13) . . ?
C68 C67 H67A 109.9 . . ?
C68 C67 H67B 109.9 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C67 C68 C69 112.6(14) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C68 C69 H69A 111.7 . . ?
C68 C69 H69B 111.7 . . ?
C68 C69 C70 100.5(13) . . ?
H69A C69 H69B 109.4 . . ?
C70 C69 H69A 111.7 . . ?
C70 C69 H69B 111.7 . . ?
O10 C70 C69 111.4(14) . . ?
O10 C70 H70A 109.4 . . ?
O10 C70 H70B 109.4 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C70A O10A C67A 111.4(18) . . ?
O10A C67A H67C 112.7 . . ?
O10A C67A H67D 112.7 . . ?
H67C C67A H67D 110.1 . . ?
C68A C67A O10A 95.5(17) . . ?
C68A C67A H67C 112.7 . . ?
C68A C67A H67D 112.7 . . ?
C67A C68A H68C 107.6 . . ?
C67A C68A H68D 107.6 . . ?
H68C C68A H68D 107.0 . . ?
C69A C68A C67A 119.0(19) . . ?
C69A C68A H68C 107.6 . . ?
C69A C68A H68D 107.6 . . ?
C68A C69A H69C 109.8 . . ?
C68A C69A H69D 109.8 . . ?
H69C C69A H69D 108.2 . . ?
C70A C69A C68A 110(2) . . ?
C70A C69A H69C 109.8 . . ?
C70A C69A H69D 109.8 . . ?
O10A C70A H70C 111.0 . . ?
O10A C70A H70D 111.0 . . ?
C69A C70A O10A 103.6(17) . . ?
C69A C70A H70C 111.0 . . ?
C69A C70A H70D 111.0 . . ?
H70C C70A H70D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O2 C18 C13 59.0(6) . . . . ?
Er1 O2 C18 C17 -121.2(5) . . . . ?
Er1 O3 C41 C36 -11.5(5) . . . . ?
Er1 O3 C41 C40 169.6(3) . . . . ?
Er1 O4 C33 C28 -161.7(3) . . . . ?
Er1 O4 C33 C32 19.2(5) . . . . ?
Er1 O5 C47 C48 140.7(6) . . . . ?
Er1 O5 C47 C48A -175.3(7) . . . . ?
Er1 O5 C50 C49 -150.6(8) . . . . ?
Er1 O5 C50 C49A -166.9(9) . . . . ?
Er1 O6 C51 C52 -146.4(9) . . . . ?
Er1 O6 C51A C52A -160.2(5) . . . . ?
Er1 O6 C54 C53 165.0(10) . . . . ?
Er1 O6 C54A C53A -170.9(9) . . . . ?
Er1 O7 C55 C56 -166.7(4) . . . . ?
Er1 O7 C58 C57 -170.8(3) . . . . ?
O5 C47 C48 C49 25.9(10) . . . . ?
O5 C47 C48A C49A -24.8(14) . . . . ?
O6 C51 C52 C53 -38.3(13) . . . . ?
O6 C51A C52A C53A -29.2(11) . . . . ?
O7 C55 C56 C57 -28.0(7) . . . . ?
C1 C4 C5 C6 115.5(3) . . . . ?
C1 C4 C5 C10 -64.8(4) . . . . ?
C2 C4 C5 C6 -122.9(3) . . . . ?
C2 C4 C5 C10 56.8(4) . . . . ?
C3 C4 C5 C6 -4.1(4) . . . . ?
C3 C4 C5 C10 175.6(3) . . . . ?
C4 C5 C6 C7 178.1(3) . . . . ?
C4 C5 C10 O1 3.5(4) . . . . ?
C4 C5 C10 C9 -177.8(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C11 179.9(3) . . . . ?
C6 C5 C10 O1 -176.8(3) . . . . ?
C6 C5 C10 C9 1.9(4) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C7 C8 C9 C12 -177.5(3) . . . . ?
C8 C9 C10 O1 178.2(3) . . . . ?
C8 C9 C10 C5 -0.5(5) . . . . ?
C8 C9 C12 C13 -61.1(5) . . . . ?
C9 C12 C13 C14 -24.6(6) . . . . ?
C9 C12 C13 C18 156.3(4) . . . . ?
C10 C5 C6 C7 -1.5(5) . . . . ?
C10 C9 C12 C13 122.9(4) . . . . ?
C11 C7 C8 C9 -178.4(3) . . . . ?
C12 C9 C10 O1 -5.8(5) . . . . ?
C12 C9 C10 C5 175.6(3) . . . . ?
C12 C13 C14 C15 -178.8(4) . . . . ?
C12 C13 C18 O2 0.1(5) . . . . ?
C12 C13 C18 C17 -179.7(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C13 C14 C15 C23 -177.9(3) . . . . ?
C14 C13 C18 O2 -179.1(3) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 C19 -176.0(3) . . . . ?
C16 C17 C18 O2 178.4(3) . . . . ?
C16 C17 C18 C13 -1.7(4) . . . . ?
C16 C17 C19 C20 112.4(4) . . . . ?
C16 C17 C19 C21 -6.0(4) . . . . ?
C16 C17 C19 C22 -126.2(3) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C18 C17 C19 C20 -64.4(4) . . . . ?
C18 C17 C19 C21 177.2(3) . . . . ?
C18 C17 C19 C22 56.9(4) . . . . ?
C19 C17 C18 O2 -4.6(4) . . . . ?
C19 C17 C18 C13 175.3(3) . . . . ?
C23 C15 C16 C17 177.2(3) . . . . ?
C24 C27 C28 C29 -1.4(5) . . . . ?
C24 C27 C28 C33 -179.0(3) . . . . ?
C25 C27 C28 C29 117.1(3) . . . . ?
C25 C27 C28 C33 -60.4(4) . . . . ?
C26 C27 C28 C29 -121.2(3) . . . . ?
C26 C27 C28 C33 61.2(4) . . . . ?
C27 C28 C29 C30 -176.6(3) . . . . ?
C27 C28 C33 O4 -4.4(5) . . . . ?
C27 C28 C33 C32 174.7(3) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C28 C29 C30 C34 -179.0(3) . . . . ?
C29 C28 C33 O4 178.0(3) . . . . ?
C29 C28 C33 C32 -2.9(4) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C30 C31 C32 C35 177.2(3) . . . . ?
C31 C32 C33 O4 -178.0(3) . . . . ?
C31 C32 C33 C28 2.8(4) . . . . ?
C31 C32 C35 C36 78.0(3) . . . . ?
C32 C35 C36 C37 -80.4(4) . . . . ?
C32 C35 C36 C41 100.9(3) . . . . ?
C33 C28 C29 C30 1.0(5) . . . . ?
C33 C32 C35 C36 -104.1(3) . . . . ?
C34 C30 C31 C32 178.8(3) . . . . ?
C35 C32 C33 O4 4.1(4) . . . . ?
C35 C32 C33 C28 -175.0(3) . . . . ?
C35 C36 C37 C38 179.8(3) . . . . ?
C35 C36 C41 O3 -3.5(4) . . . . ?
C35 C36 C41 C40 175.3(3) . . . . ?
C36 C37 C38 C39 4.2(6) . . . . ?
C36 C37 C38 C42 -179.0(4) . . . . ?
C37 C36 C41 O3 177.8(3) . . . . ?
C37 C36 C41 C40 -3.4(4) . . . . ?
C37 C38 C39 C40 -2.3(6) . . . . ?
C38 C39 C40 C41 -2.3(5) . . . . ?
C38 C39 C40 C43 174.3(3) . . . . ?
C39 C40 C41 O3 -176.1(3) . . . . ?
C39 C40 C41 C36 5.1(4) . . . . ?
C39 C40 C43 C44 0.3(4) . . . . ?
C39 C40 C43 C45 120.5(3) . . . . ?
C39 C40 C43 C46 -118.3(3) . . . . ?
C41 C36 C37 C38 -1.4(5) . . . . ?
C41 C40 C43 C44 176.8(3) . . . . ?
C41 C40 C43 C45 -63.0(4) . . . . ?
C41 C40 C43 C46 58.1(4) . . . . ?
C42 C38 C39 C40 -179.1(4) . . . . ?
C43 C40 C41 O3 7.4(4) . . . . ?
C43 C40 C41 C36 -171.4(3) . . . . ?
C47 O5 C50 C49 23.9(9) . . . . ?
C47 O5 C50 C49A 7.6(10) . . . . ?
C47 C48 C49 C50 -9.4(13) . . . . ?
C47 C48A C49A C50 28.5(15) . . . . ?
C48 C49 C50 O5 -9.2(13) . . . . ?
C48A C49A C50 O5 -21.5(13) . . . . ?
C50 O5 C47 C48 -34.0(7) . . . . ?
C50 O5 C47 C48A 10.1(8) . . . . ?
C51 O6 C54 C53 -22(2) . . . . ?
C51 C52 C53 C54 29.1(17) . . . . ?
C51A O6 C54A C53A 18.2(15) . . . . ?
C51A C52A C53A C54A 38.2(11) . . . . ?
C52 C53 C54 O6 -4.9(19) . . . . ?
C52A C53A C54A O6 -34.8(14) . . . . ?
C54 O6 C51 C52 41.3(18) . . . . ?
C54A O6 C51A C52A 6.3(13) . . . . ?
C55 O7 C58 C57 15.8(5) . . . . ?
C55 C56 C57 C58 37.5(6) . . . . ?
C56 C57 C58 O7 -33.4(6) . . . . ?
C58 O7 C55 C56 6.9(6) . . . . ?
O8 C59 C62 C61 -21(2) . . . . ?
O8 C60 C61 C62 14(2) . . . . ?
C59 O8 C60 C61 -26.9(18) . . . . ?
C60 O8 C59 C62 29.1(17) . . . . ?
C60 C61 C62 C59 3(2) . . . . ?
O8A C59A C62A C61A -4(2) . . . . ?
O8A C60A C61A C62A -37.5(15) . . . . ?
C59A O8A C60A C61A 35.3(16) . . . . ?
C60A O8A C59A C62A -19(2) . . . . ?
C60A C61A C62A C59A 24.6(18) . . . . ?
O9 C63 C66 C65 -10(2) . . . . ?
O9 C64 C65 C66 -27(2) . . . . ?
C63 O9 C64 C65 16.2(13) . . . . ?
C64 O9 C63 C66 -4(2) . . . . ?
C64 C65 C66 C63 22(3) . . . . ?
O9A C63A C66A C65A -8(2) . . . . ?
O9A C64A C65A C66A 7(2) . . . . ?
C63A O9A C64A C65A -12(2) . . . . ?
C64A O9A C63A C66A 12(2) . . . . ?
C64A C65A C66A C63A 0.7(19) . . . . ?
O10 C67 C68 C69 19(2) . . . . ?
C67 O10 C70 C69 32(3) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 O10 -24(3) . . . . ?
C70 O10 C67 C68 -31(2) . . . . ?
O10A C67A C68A C69A 0(3) . . . . ?
C67A O10A C70A C69A 10(3) . . . . ?
C67A C68A C69A C70A 6(4) . . . . ?
C68A C69A C70A O10A -9(3) . . . . ?
C70A O10A C67A C68A -6(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_5                   
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2099583'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H85 Lu O7, 3(C4 H8 O)'
_chemical_formula_sum            'C70 H109 Lu O10'
_chemical_formula_weight         1285.54
_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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.210(3)
_cell_length_b                   17.490(4)
_cell_length_c                   28.400(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.23(3)
_cell_angle_gamma                90
_cell_volume                     6551(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70227
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.039
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         1.368
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8254
_reflns_number_total             11194
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.521
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00106(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         11194
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+3.8759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.101) H1A(0.115) H1B(0.115) H1C(0.115) H2A(0.114) H2B(0.114)
 H2C(0.114) H3A(0.115) H3B(0.115) H3C(0.115) H6(0.082) H8(0.084) H11A(0.124)
 H11B(0.124) H11C(0.124) H12A(0.095) H12B(0.095) H14(0.083) H16(0.082)
 H20A(0.136) H20B(0.136) H20C(0.136) H21A(0.135) H21B(0.135) H21C(0.135)
 H22A(0.113) H22B(0.113) H22C(0.113) H23A(0.127) H23B(0.127) H23C(0.127)
 H24A(0.121) H24B(0.121) H24C(0.121) H25A(0.105) H25B(0.105) H25C(0.105)
 H26A(0.115) H26B(0.115) H26C(0.115) H29(0.077) H31(0.073) H34A(0.107)
 H34B(0.107) H34C(0.107) H35A(0.075) H35B(0.075) H37(0.075) H39(0.077)
 H42A(0.123) H42B(0.123) H42C(0.123) H44A(0.106) H44B(0.106) H44C(0.106)
 H45A(0.107) H45B(0.107) H45C(0.107) H46A(0.102) H46B(0.102) H46C(0.102)
 H47A(0.109) H47B(0.109) H47C(0.109) H47D(0.109) H48A(0.089) H48B(0.089)
 H48C(0.118) H48D(0.118) H49A(0.099) H49B(0.099) H49C(0.099) H49D(0.099)
 H50A(0.102) H50B(0.102) H50C(0.102) H50D(0.102) H51A(0.094) H51B(0.094)
 H51C(0.104) H51D(0.104) H52A(0.11) H52B(0.11) H52C(0.106) H52D(0.106)
 H53A(0.117) H53B(0.117) H53C(0.099) H53D(0.099) H54A(0.095) H54B(0.095)
 H54C(0.082) H54D(0.082) H55A(0.111) H55B(0.111) H56A(0.121) H56B(0.121)
 H57A(0.11) H57B(0.11) H58A(0.09) H58B(0.09) H59A(0.121) H59B(0.121)
 H60A(0.159) H60B(0.159) H61A(0.159) H61B(0.159) H62A(0.139) H62B(0.139)
 H59C(0.123) H59D(0.123) H60C(0.106) H60D(0.106) H61C(0.106) H61D(0.106)
 H62C(0.1) H62D(0.1) H63A(0.159) H63B(0.159) H64A(0.134) H64B(0.134)
 H65A(0.175) H65B(0.175) H66A(0.197) H66B(0.197) H63C(0.148) H63D(0.148)
 H64C(0.138) H64D(0.138) H65C(0.138) H65D(0.138) H66C(0.129) H66D(0.129)
 H67A(0.138) H67B(0.138) H68A(0.102) H68B(0.102) H69A(0.128) H69B(0.128)
 H70A(0.188) H70B(0.188) H67C(0.2) H67D(0.2) H68C(0.156) H68D(0.156)
 H69C(0.176) H69D(0.176) H70C(0.219) H70D(0.219)
 Fixed X: H1(0.235131) H1A(0.281831) H1B(0.164436) H1C(0.231586) H2A(0.104757)
 H2B(0.037736) H2C(0.075704) H3A(0.143259) H3B(0.11311) H3C(0.227333)
 H6(0.314271) H8(0.488196) H11A(0.508312) H11B(0.504699) H11C(0.41373)
 H12A(0.37448) H12B(0.401899) H14(0.557739) H16(0.794124) H20A(0.774963)
 H20B(0.750373) H20C(0.659879) H21A(0.829221) H21B(0.859282) H21C(0.872244)
 H22A(0.594611) H22B(0.698437) H22C(0.661194) H23A(0.793262) H23B(0.709046)
 H23C(0.796132) H24A(0.360607) H24B(0.458649) H24C(0.471491) H25A(0.5796)
 H25B(0.558213) H25C(0.53484) H26A(0.350982) H26B(0.379818) H26C(0.286369)
 H29(0.367733) H31(0.310319) H34A(0.3317) H34B(0.337482) H34C(0.232676)
 H35A(0.385686) H35B(0.392712) H37(0.218247) H39(-0.005309) H42A(-0.024589)
 H42B(0.074361) H42C(0.004964) H44A(-0.016798) H44B(-0.0415) H44C(-0.079072)
 H45A(0.00479) H45B(0.038061) H45C(0.121432) H46A(0.218122) H46B(0.130207)
 H46C(0.160452) H47A(0.483565) H47B(0.473319) H47C(0.431197) H47D(0.505632)
 H48A(0.362813) H48B(0.418066) H48C(0.432164) H48D(0.398277) H49A(0.225178)
 H49B(0.28586) H49C(0.241268) H49D(0.272129) H50A(0.298163) H50B(0.219701)
 H50C(0.219509) H50D(0.288349) H51A(0.192574) H51B(0.305628) H51C(0.199651)
 H51D(0.283149) H52A(0.155351) H52B(0.250716) H52C(0.167179) H52D(0.091296)
 H53A(0.126544) H53B(0.063477) H53C(0.031862) H53D(0.054385) H54A(0.218728)
 H54B(0.137184) H54C(0.134221) H54D(0.19314) H55A(0.458314) H55B(0.551317)
 H56A(0.653627) H56B(0.587371) H57A(0.477385) H57B(0.584553) H58A(0.55614)
 H58B(0.441724) H59A(-0.051733) H59B(0.062013) H60A(0.117788) H60B(-0.001887)
 H61A(0.140362) H61B(0.02232) H62A(-0.016559) H62B(0.10078) H59C(0.163894)
 H59D(0.056591) H60C(-0.087795) H60D(-0.023275) H61C(-0.031296) H61D(0.070316)
 H62C(0.149165) H62D(0.042482) H63A(0.346028) H63B(0.261191) H64A(0.099472)
 H64B(0.179538) H65A(0.122395) H65B(0.236344) H66A(0.169827) H66B(0.273202)
 H63C(0.259826) H63D(0.202182) H64C(0.023233) H64D(0.096097) H65C(0.112708)
 H65D(0.183928) H66C(0.230988) H66D(0.305852) H67A(0.231588) H67B(0.12216)
 H68A(0.066465) H68B(0.18373) H69A(0.061193) H69B(0.180702) H70A(0.116)
 H70B(0.228242) H67C(0.278358) H67D(0.205824) H68C(0.174582) H68D(0.247407)
 H69C(0.057534) H69D(0.1286) H70C(-0.014888) H70D(0.048306)
 Fixed Y: H1(0.424733) H1A(0.327789) H1B(0.305897) H1C(0.318086) H2A(0.415374)
 H2B(0.403861) H2C(0.487513) H3A(0.497766) H3B(0.411313) H3C(0.439781)
 H6(0.526349) H8(0.588464) H11A(0.595436) H11B(0.65838) H11C(0.652427)
 H12A(0.459782) H12B(0.548547) H14(0.423853) H16(0.430145) H20A(0.617364)
 H20B(0.621399) H20C(0.622354) H21A(0.427404) H21B(0.503251) H21C(0.500146)
 H22A(0.510513) H22B(0.510541) H22C(0.434212) H23A(0.416865) H23B(0.351544)
 H23C(0.343554) H24A(0.351169) H24B(0.398312) H24C(0.320326) H25A(0.395055)
 H25B(0.470768) H25C(0.469569) H26A(0.511422) H26B(0.511823) H26C(0.46154)
 H29(0.26632) H31(0.238059) H34A(0.139683) H34B(0.123145) H34C(0.149394)
 H35A(0.332557) H35B(0.419304) H37(0.276126) H39(0.417069) H42A(0.259875)
 H42B(0.22131) H42C(0.276486) H44A(0.522133) H44B(0.606675) H44C(0.5341)
 H45A(0.578468) H45B(0.654316) H45C(0.603628) H46A(0.596239) H46B(0.645937)
 H46C(0.564623) H47A(0.740713) H47B(0.658615) H47C(0.668316) H47D(0.70702)
 H48A(0.698499) H48B(0.779187) H48C(0.817748) H48D(0.787459) H49A(0.747823)
 H49B(0.822194) H49C(0.772192) H49D(0.839079) H50A(0.772914) H50B(0.706594)
 H50C(0.704062) H50D(0.759789) H51A(0.712586) H51B(0.70981) H51C(0.70771)
 H51D(0.676634) H52A(0.704967) H52B(0.649556) H52C(0.608935) H52D(0.673077)
 H53A(0.560042) H53B(0.609982) H53C(0.596357) H53D(0.534386) H54A(0.50648)
 H54B(0.540312) H54C(0.52135) H54D(0.493271) H55A(0.761671) H55B(0.717898)
 H56A(0.73112) H56B(0.808216) H57A(0.751757) H57B(0.716007) H58A(0.603324)
 H58B(0.623711) H59A(0.419537) H59B(0.451606) H60A(0.267458) H60B(0.256662)
 H61A(0.258318) H61B(0.233836) H62A(0.351911) H62B(0.375658) H59C(0.365787)
 H59D(0.40695) H60C(0.291625) H60D(0.214644) H61C(0.315274) H61D(0.266055)
 H62C(0.380405) H62D(0.424071) H63A(0.713145) H63B(0.653134) H64A(0.786643)
 H64B(0.856837) H65A(0.802705) H65B(0.830407) H66A(0.677711) H66B(0.719055)
 H63C(0.674848) H63D(0.65141) H64C(0.762976) H64D(0.772425) H65C(0.841952)
 H65D(0.85346) H66C(0.767551) H66D(0.784578) H67A(0.158095) H67B(0.195322)
 H68A(0.101011) H68B(0.087354) H69A(-0.012788) H69B(-0.025337) H70A(0.00807)
 H70B(0.03164) H67C(0.117762) H67D(0.10647) H68C(-0.003533) H68D(0.006607)
 H69C(-0.024143) H69D(-0.005351) H70C(0.086336) H70D(0.101082)
 Fixed Z: H1(0.133922) H1A(-0.001089) H1B(0.000448) H1C(0.048537)
 H2A(0.074928) H2B(0.026737) H2C(0.042237) H3A(-0.036465) H3B(-0.049279) H3C(-
 0.053644) H6(-0.020695) H8(0.093506) H11A(-0.01849) H11B(0.022279) H11C(-
 0.017213) H12A(0.172995) H12B(0.173886) H14(0.112845) H16(0.209093)
 H20A(0.252632) H20B(0.307112) H20C(0.267208) H21A(0.2878) H21B(0.316847)
 H21C(0.261192) H22A(0.317807) H22B(0.349688) H22C(0.322896) H23A(0.105887)
 H23B(0.098444) H23C(0.139654) H24A(0.485102) H24B(0.503774) H24C(0.475247)
 H25A(0.421699) H25B(0.451181) H25C(0.395279) H26A(0.40884) H26B(0.464331)
 H26C(0.443634) H29(0.425811) H31(0.286969) H34A(0.397863) H34B(0.342658)
 H34C(0.363258) H35A(0.235002) H35B(0.252317) H37(0.216192) H39(0.168678)
 H42A(0.194711) H42B(0.174952) H42C(0.141798) H44A(0.129642) H44B(0.147243)
 H44C(0.175809) H45A(0.250001) H45B(0.2234) H45C(0.252076) H46A(0.17623)
 H46B(0.150019) H46C(0.129125) H47A(0.221066) H47B(0.196279) H47C(0.179599)
 H47D(0.219945) H48A(0.142889) H48B(0.154248) H48C(0.212689) H48D(0.161091)
 H49A(0.169952) H49B(0.189052) H49C(0.178426) H49D(0.215921) H50A(0.267359)
 H50B(0.249557) H50C(0.241011) H50D(0.274122) H51A(0.332667) H51B(0.357698)
 H51C(0.350159) H51D(0.388594) H52A(0.410902) H52B(0.423624) H52C(0.427951)
 H52D(0.405715) H53A(0.414033) H53B(0.374854) H53C(0.348252) H53D(0.389448)
 H54A(0.360467) H54B(0.321645) H54C(0.310908) H54D(0.358803) H55A(0.31624)
 H55B(0.293818) H56A(0.360868) H56B(0.364568) H57A(0.413244) H57B(0.432327)
 H58A(0.392268) H58B(0.40465) H59A(0.361448) H59B(0.365825) H60A(0.318918)
 H60B(0.321237) H61A(0.395231) H61B(0.396112) H62A(0.422698) H62B(0.422811)
 H59C(0.392327) H59D(0.397344) H60C(0.35906) H60D(0.352822) H61C(0.288701)
 H61D(0.299025) H62C(0.314607) H62D(0.319839) H63A(0.518998) H63B(0.502583)
 H64A(0.476635) H64B(0.478689) H65A(0.555021) H65B(0.551642) H66A(0.565296)
 H66B(0.587366) H63C(0.512551) H63D(0.558438) H64C(0.513184) H64D(0.47041)
 H65C(0.554151) H65D(0.51047) H66C(0.591478) H66D(0.549339) H67A(0.079717)
 H67B(0.085886) H68A(0.115158) H68B(0.129689) H69A(0.075932) H69B(0.089186)
 H70A(-0.000556) H70B(0.018917) H67C(0.063817) H67D(0.107941) H68C(0.085845)
 H68D(0.043681) H69C(0.03758) H69D(-0.005074) H70C(0.030506) H70D(-0.016082)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.38448(2) 0.56135(2) 0.28688(2) 0.05984(15) Uani 1 1 d . . . . .
O1 O 0.2624(4) 0.4045(3) 0.11100(15) 0.0673(11) Uani 1 1 d . . . . .
H1 H 0.235131 0.424733 0.133922 0.101 Uiso 1 1 calc DR U . . .
O2 O 0.5079(3) 0.5414(2) 0.24655(15) 0.0618(11) Uani 1 1 d . . . . .
O3 O 0.2624(3) 0.5210(2) 0.24383(14) 0.0606(10) Uani 1 1 d . . . . .
O4 O 0.3992(3) 0.4692(2) 0.33386(14) 0.0600(10) Uani 1 1 d . . . . .
O5 O 0.3674(4) 0.6783(2) 0.24295(15) 0.0688(12) Uani 1 1 d . . . . .
O6 O 0.2542(4) 0.6035(3) 0.33450(17) 0.0774(13) Uani 1 1 d . . . . .
O7 O 0.4735(4) 0.6518(2) 0.33768(15) 0.0691(12) Uani 1 1 d . . . . .
C1 C 0.2200(6) 0.3354(4) 0.0159(3) 0.077(2) Uani 1 1 d . . . . .
H1A H 0.281831 0.327789 -0.001089 0.115 Uiso 1 1 calc R U . . .
H1B H 0.164436 0.305897 0.000448 0.115 Uiso 1 1 calc R U . . .
H1C H 0.231586 0.318086 0.048537 0.115 Uiso 1 1 calc R U . . .
C2 C 0.0934(6) 0.4331(4) 0.0423(3) 0.076(2) Uani 1 1 d . . . . .
H2A H 0.104757 0.415374 0.074928 0.114 Uiso 1 1 calc R U . . .
H2B H 0.037736 0.403861 0.026737 0.114 Uiso 1 1 calc R U . . .
H2C H 0.075704 0.487513 0.042237 0.114 Uiso 1 1 calc R U . . .
C3 C 0.1667(6) 0.4446(4) -0.0355(3) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.143259 0.497766 -0.036465 0.115 Uiso 1 1 calc R U . . .
H3B H 0.113110 0.411313 -0.049279 0.115 Uiso 1 1 calc R U . . .
H3C H 0.227333 0.439781 -0.053644 0.115 Uiso 1 1 calc R U . . .
C4 C 0.1919(6) 0.4212(4) 0.0153(2) 0.0653(17) Uani 1 1 d . . . . .
C5 C 0.2799(5) 0.4681(3) 0.0383(2) 0.0584(15) Uani 1 1 d . . . . .
C6 C 0.3321(6) 0.5211(4) 0.0120(2) 0.0680(17) Uani 1 1 d . . . . .
H6 H 0.314271 0.526349 -0.020695 0.082 Uiso 1 1 calc R U . . .
C7 C 0.4103(6) 0.5671(4) 0.0325(3) 0.0725(19) Uani 1 1 d . . . . .
C8 C 0.4358(6) 0.5576(4) 0.0793(3) 0.0697(18) Uani 1 1 d . . . . .
H8 H 0.488196 0.588464 0.093506 0.084 Uiso 1 1 calc R U . . .
C9 C 0.3884(5) 0.5045(4) 0.1072(2) 0.0668(16) Uani 1 1 d . U . . .
C10 C 0.3106(5) 0.4597(4) 0.0860(2) 0.0614(16) Uani 1 1 d . . . . .
C11 C 0.4640(6) 0.6233(4) 0.0021(3) 0.083(2) Uani 1 1 d . . . . .
H11A H 0.508312 0.595436 -0.018490 0.124 Uiso 1 1 calc R U . . .
H11B H 0.504699 0.658380 0.022279 0.124 Uiso 1 1 calc R U . . .
H11C H 0.413730 0.652427 -0.017213 0.124 Uiso 1 1 calc R U . . .
C12 C 0.4179(5) 0.4990(5) 0.1591(2) 0.0793(19) Uani 1 1 d . U . . .
H12A H 0.374480 0.459782 0.172995 0.095 Uiso 1 1 calc DR U . . .
H12B H 0.401899 0.548547 0.173886 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5277(5) 0.4797(4) 0.1730(2) 0.0654(17) Uani 1 1 d . . . . .
C14 C 0.5864(6) 0.4392(4) 0.1428(3) 0.0692(18) Uani 1 1 d . . . . .
H14 H 0.557739 0.423853 0.112845 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6856(6) 0.4207(4) 0.1553(3) 0.0684(18) Uani 1 1 d . . . . .
C16 C 0.7260(6) 0.4434(3) 0.2001(3) 0.0684(18) Uani 1 1 d . . . . .
H16 H 0.794124 0.430145 0.209093 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6705(5) 0.4844(4) 0.2317(2) 0.0625(16) Uani 1 1 d . . . . .
C18 C 0.5684(5) 0.5024(3) 0.2179(2) 0.0591(15) Uani 1 1 d . . . . .
C19 C 0.7219(5) 0.5138(4) 0.2778(2) 0.0667(17) Uani 1 1 d . . . . .
C20 C 0.7273(7) 0.6017(4) 0.2760(3) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.774963 0.617364 0.252632 0.136 Uiso 1 1 calc R U . . .
H20B H 0.750373 0.621399 0.307112 0.136 Uiso 1 1 calc R U . . .
H20C H 0.659879 0.622354 0.267208 0.136 Uiso 1 1 calc R U . . .
C21 C 0.8305(6) 0.4834(6) 0.2867(3) 0.090(2) Uani 1 1 d . . . . .
H21A H 0.829221 0.427404 0.287800 0.135 Uiso 1 1 calc R U . . .
H21B H 0.859282 0.503251 0.316847 0.135 Uiso 1 1 calc R U . . .
H21C H 0.872244 0.500146 0.261192 0.135 Uiso 1 1 calc R U . . .
C22 C 0.6638(6) 0.4901(4) 0.3210(2) 0.0753(19) Uani 1 1 d . . . . .
H22A H 0.594611 0.510513 0.317807 0.113 Uiso 1 1 calc R U . . .
H22B H 0.698437 0.510541 0.349688 0.113 Uiso 1 1 calc R U . . .
H22C H 0.661194 0.434212 0.322896 0.113 Uiso 1 1 calc R U . . .
C23 C 0.7518(6) 0.3796(4) 0.1219(3) 0.085(2) Uani 1 1 d . . . . .
H23A H 0.793262 0.416865 0.105887 0.127 Uiso 1 1 calc R U . . .
H23B H 0.709046 0.351544 0.098444 0.127 Uiso 1 1 calc R U . . .
H23C H 0.796132 0.343554 0.139654 0.127 Uiso 1 1 calc R U . . .
C24 C 0.4297(7) 0.3662(4) 0.4782(2) 0.081(2) Uani 1 1 d . . . . .
H24A H 0.360607 0.351169 0.485102 0.121 Uiso 1 1 calc R U . . .
H24B H 0.458649 0.398312 0.503774 0.121 Uiso 1 1 calc R U . . .
H24C H 0.471491 0.320326 0.475247 0.121 Uiso 1 1 calc R U . . .
C25 C 0.5345(6) 0.4392(4) 0.4243(3) 0.0703(19) Uani 1 1 d . . . . .
H25A H 0.579600 0.395055 0.421699 0.105 Uiso 1 1 calc R U . . .
H25B H 0.558213 0.470768 0.451181 0.105 Uiso 1 1 calc R U . . .
H25C H 0.534840 0.469569 0.395279 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3543(6) 0.4805(4) 0.4376(2) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.350982 0.511422 0.408840 0.115 Uiso 1 1 calc R U . . .
H26B H 0.379818 0.511823 0.464331 0.115 Uiso 1 1 calc R U . . .
H26C H 0.286369 0.461540 0.443634 0.115 Uiso 1 1 calc R U . . .
C27 C 0.4269(6) 0.4114(4) 0.4315(2) 0.0670(17) Uani 1 1 d . . . . .
C28 C 0.3883(5) 0.3634(4) 0.3889(2) 0.0632(16) Uani 1 1 d . . . . .
C29 C 0.3638(5) 0.2867(4) 0.3948(2) 0.0643(16) Uani 1 1 d . . . . .
H29 H 0.367733 0.266320 0.425811 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3342(5) 0.2387(3) 0.3581(2) 0.0596(15) Uani 1 1 d . . . . .
C31 C 0.3303(5) 0.2700(4) 0.3129(2) 0.0608(16) Uani 1 1 d . . . . .
H31 H 0.310319 0.238059 0.286969 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3545(5) 0.3455(3) 0.3042(2) 0.0573(14) Uani 1 1 d . . . . .
C33 C 0.3803(5) 0.3947(3) 0.3427(2) 0.0568(14) Uani 1 1 d . . . . .
C34 C 0.3065(6) 0.1553(4) 0.3662(2) 0.0711(18) Uani 1 1 d . . . . .
H34A H 0.331700 0.139683 0.397863 0.107 Uiso 1 1 calc R U . . .
H34B H 0.337482 0.123145 0.342658 0.107 Uiso 1 1 calc R U . . .
H34C H 0.232676 0.149394 0.363258 0.107 Uiso 1 1 calc R U . . .
C35 C 0.3521(5) 0.3719(4) 0.2538(2) 0.0624(16) Uani 1 1 d . . . . .
H35A H 0.385686 0.332557 0.235002 0.075 Uiso 1 1 calc R U . . .
H35B H 0.392712 0.419304 0.252317 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2467(5) 0.3874(4) 0.2305(2) 0.0556(14) Uani 1 1 d . . . . .
C37 C 0.1905(5) 0.3261(4) 0.2131(2) 0.0623(16) Uani 1 1 d . . . . .
H37 H 0.218247 0.276126 0.216192 0.075 Uiso 1 1 calc R U . . .
C38 C 0.0946(5) 0.3353(4) 0.1913(2) 0.0667(17) Uani 1 1 d . . . . .
C39 C 0.0591(5) 0.4097(4) 0.1847(2) 0.0639(16) Uani 1 1 d . . . . .
H39 H -0.005309 0.417069 0.168678 0.077 Uiso 1 1 calc R U . . .
C40 C 0.1141(5) 0.4742(4) 0.2005(2) 0.0594(15) Uani 1 1 d . . . . .
C41 C 0.2087(5) 0.4620(3) 0.2257(2) 0.0558(14) Uani 1 1 d . . . . .
C42 C 0.0318(6) 0.2672(4) 0.1742(3) 0.082(2) Uani 1 1 d . . . . .
H42A H -0.024589 0.259875 0.194711 0.123 Uiso 1 1 calc R U . . .
H42B H 0.074361 0.221310 0.174952 0.123 Uiso 1 1 calc R U . . .
H42C H 0.004964 0.276486 0.141798 0.123 Uiso 1 1 calc R U . . .
C43 C 0.0743(6) 0.5551(3) 0.1877(2) 0.0630(16) Uani 1 1 d . . . . .
C44 C -0.0246(6) 0.5544(4) 0.1574(3) 0.0709(19) Uani 1 1 d . . . . .
H44A H -0.016798 0.522133 0.129642 0.106 Uiso 1 1 calc R U . . .
H44B H -0.041500 0.606675 0.147243 0.106 Uiso 1 1 calc R U . . .
H44C H -0.079072 0.534100 0.175809 0.106 Uiso 1 1 calc R U . . .
C45 C 0.0582(6) 0.6021(4) 0.2323(2) 0.0715(18) Uani 1 1 d . . . . .
H45A H 0.004790 0.578468 0.250001 0.107 Uiso 1 1 calc R U . . .
H45B H 0.038061 0.654316 0.223400 0.107 Uiso 1 1 calc R U . . .
H45C H 0.121432 0.603628 0.252076 0.107 Uiso 1 1 calc R U . . .
C46 C 0.1528(5) 0.5940(4) 0.1581(2) 0.0678(17) Uani 1 1 d . . . . .
H46A H 0.218122 0.596239 0.176230 0.102 Uiso 1 1 calc R U . . .
H46B H 0.130207 0.645937 0.150019 0.102 Uiso 1 1 calc R U . . .
H46C H 0.160452 0.564623 0.129125 0.102 Uiso 1 1 calc R U . . .
C47 C 0.4345(7) 0.7031(5) 0.2072(3) 0.091(2) Uani 1 1 d D . . . .
H47A H 0.483565 0.740713 0.221066 0.109 Uiso 0.51(2) 1 calc R U P A 1
H47B H 0.473319 0.658615 0.196279 0.109 Uiso 0.51(2) 1 calc R U P A 1
H47C H 0.431197 0.668316 0.179599 0.109 Uiso 0.49(2) 1 calc R U P A 2
H47D H 0.505632 0.707020 0.219945 0.109 Uiso 0.49(2) 1 calc R U P A 2
C48 C 0.3793(12) 0.7369(9) 0.1678(6) 0.074(4) Uani 0.51(2) 1 d . . P A 1
H48A H 0.362813 0.698499 0.142889 0.089 Uiso 0.51(2) 1 calc R U P A 1
H48B H 0.418066 0.779187 0.154248 0.089 Uiso 0.51(2) 1 calc R U P A 1
C48A C 0.3918(14) 0.7782(11) 0.1952(10) 0.098(7) Uani 0.49(2) 1 d D . P A 2
H48C H 0.432164 0.817748 0.212689 0.118 Uiso 0.49(2) 1 calc R U P A 2
H48D H 0.398277 0.787459 0.161091 0.118 Uiso 0.49(2) 1 calc R U P A 2
C49 C 0.2860(19) 0.7656(11) 0.1888(9) 0.082(5) Uani 0.51(2) 1 d . . P A 1
H49A H 0.225178 0.747823 0.169952 0.099 Uiso 0.51(2) 1 calc R U P A 1
H49B H 0.285860 0.822194 0.189052 0.099 Uiso 0.51(2) 1 calc R U P A 1
C49A C 0.288(2) 0.7865(11) 0.2056(7) 0.083(5) Uani 0.49(2) 1 d D . P A 2
H49C H 0.241268 0.772192 0.178426 0.099 Uiso 0.49(2) 1 calc R U P A 2
H49D H 0.272129 0.839079 0.215921 0.099 Uiso 0.49(2) 1 calc R U P A 2
C50 C 0.2847(6) 0.7321(4) 0.2437(3) 0.085(2) Uani 1 1 d D . . . .
H50A H 0.298163 0.772914 0.267359 0.102 Uiso 0.51(2) 1 calc R U P A 1
H50B H 0.219701 0.706594 0.249557 0.102 Uiso 0.51(2) 1 calc R U P A 1
H50C H 0.219509 0.704062 0.241011 0.102 Uiso 0.49(2) 1 calc R U P A 2
H50D H 0.288349 0.759789 0.274122 0.102 Uiso 0.49(2) 1 calc R U P A 2
C51 C 0.2404(19) 0.6822(14) 0.3532(9) 0.079(5) Uani 0.55(4) 1 d . . P B 1
H51A H 0.192574 0.712586 0.332667 0.094 Uiso 0.55(4) 1 calc R U P B 1
H51B H 0.305628 0.709810 0.357698 0.094 Uiso 0.55(4) 1 calc R U P B 1
C51A C 0.224(3) 0.6617(17) 0.3677(12) 0.086(7) Uani 0.45(4) 1 d . . P B 2
H51C H 0.199651 0.707710 0.350159 0.104 Uiso 0.45(4) 1 calc R U P B 2
H51D H 0.283149 0.676634 0.388594 0.104 Uiso 0.45(4) 1 calc R U P B 2
C52 C 0.197(2) 0.6625(15) 0.3993(7) 0.092(6) Uani 0.55(4) 1 d . . P B 1
H52A H 0.155351 0.704967 0.410902 0.110 Uiso 0.55(4) 1 calc R U P B 1
H52B H 0.250716 0.649556 0.423624 0.110 Uiso 0.55(4) 1 calc R U P B 1
C52A C 0.138(3) 0.6313(19) 0.3981(9) 0.088(8) Uani 0.45(4) 1 d . . P B 2
H52C H 0.167179 0.608935 0.427951 0.106 Uiso 0.45(4) 1 calc R U P B 2
H52D H 0.091296 0.673077 0.405715 0.106 Uiso 0.45(4) 1 calc R U P B 2
C53 C 0.132(2) 0.5940(16) 0.3864(11) 0.097(7) Uani 0.55(4) 1 d . . P B 1
H53A H 0.126544 0.560042 0.414033 0.117 Uiso 0.55(4) 1 calc R U P B 1
H53B H 0.063477 0.609982 0.374854 0.117 Uiso 0.55(4) 1 calc R U P B 1
C53A C 0.086(2) 0.5730(14) 0.3693(9) 0.082(6) Uani 0.45(4) 1 d . . P B 2
H53C H 0.031862 0.596357 0.348252 0.099 Uiso 0.45(4) 1 calc R U P B 2
H53D H 0.054385 0.534386 0.389448 0.099 Uiso 0.45(4) 1 calc R U P B 2
C54 C 0.186(2) 0.5538(19) 0.3482(13) 0.079(5) Uani 0.55(4) 1 d . . P B 1
H54A H 0.218728 0.506480 0.360467 0.095 Uiso 0.55(4) 1 calc R U P B 1
H54B H 0.137184 0.540312 0.321645 0.095 Uiso 0.55(4) 1 calc R U P B 1
C54A C 0.164(3) 0.5384(18) 0.3419(14) 0.069(6) Uani 0.45(4) 1 d . . P B 2
H54C H 0.134221 0.521350 0.310908 0.082 Uiso 0.45(4) 1 calc R U P B 2
H54D H 0.193140 0.493271 0.358803 0.082 Uiso 0.45(4) 1 calc R U P B 2
C55 C 0.5138(7) 0.7244(4) 0.3228(3) 0.093(3) Uani 1 1 d . . . . .
H55A H 0.458314 0.761671 0.316240 0.111 Uiso 1 1 calc R U . . .
H55B H 0.551317 0.717898 0.293818 0.111 Uiso 1 1 calc R U . . .
C56 C 0.5843(8) 0.7517(5) 0.3633(3) 0.101(3) Uani 1 1 d . . . . .
H56A H 0.653627 0.731120 0.360868 0.121 Uiso 1 1 calc R U . . .
H56B H 0.587371 0.808216 0.364568 0.121 Uiso 1 1 calc R U . . .
C57 C 0.5356(7) 0.7200(5) 0.4047(3) 0.091(2) Uani 1 1 d . . . . .
H57A H 0.477385 0.751757 0.413244 0.110 Uiso 1 1 calc R U . . .
H57B H 0.584553 0.716007 0.432327 0.110 Uiso 1 1 calc R U . . .
C58 C 0.5008(6) 0.6412(4) 0.3876(2) 0.0748(19) Uani 1 1 d . . . . .
H58A H 0.556140 0.603324 0.392268 0.090 Uiso 1 1 calc R U . . .
H58B H 0.441724 0.623711 0.404650 0.090 Uiso 1 1 calc R U . . .
O8 O 0.041(2) 0.3677(15) 0.3203(6) 0.156(7) Uani 0.468(14) 1 d D U P C 1
C59 C 0.0206(17) 0.4045(10) 0.3624(6) 0.101(6) Uani 0.468(14) 1 d D U P C 1
H59A H -0.051733 0.419537 0.361448 0.121 Uiso 0.468(14) 1 calc R U P C 1
H59B H 0.062013 0.451606 0.365825 0.121 Uiso 0.468(14) 1 calc R U P C 1
C60 C 0.057(3) 0.2868(16) 0.3339(9) 0.132(8) Uani 0.468(14) 1 d D U P C 1
H60A H 0.117788 0.267458 0.318918 0.159 Uiso 0.468(14) 1 calc R U P C 1
H60B H -0.001887 0.256662 0.321237 0.159 Uiso 0.468(14) 1 calc R U P C 1
C61 C 0.070(3) 0.2731(12) 0.3854(9) 0.132(8) Uani 0.468(14) 1 d D U P C 1
H61A H 0.140362 0.258318 0.395231 0.159 Uiso 0.468(14) 1 calc R U P C 1
H61B H 0.022320 0.233836 0.396112 0.159 Uiso 0.468(14) 1 calc R U P C 1
C62 C 0.043(2) 0.3547(12) 0.4031(6) 0.116(6) Uani 0.468(14) 1 d D U P C 1
H62A H -0.016559 0.351911 0.422698 0.139 Uiso 0.468(14) 1 calc R U P C 1
H62B H 0.100780 0.375658 0.422811 0.139 Uiso 0.468(14) 1 calc R U P C 1
O8A O 0.0470(16) 0.2926(10) 0.3932(5) 0.143(6) Uani 0.532(14) 1 d D U P C 2
C59A C 0.0915(16) 0.3651(10) 0.3813(6) 0.102(5) Uani 0.532(14) 1 d D U P C 2
H59C H 0.163894 0.365787 0.392327 0.123 Uiso 0.532(14) 1 calc R U P C 2
H59D H 0.056591 0.406950 0.397344 0.123 Uiso 0.532(14) 1 calc R U P C 2
C60A C -0.0190(12) 0.2710(9) 0.3551(5) 0.088(5) Uani 0.532(14) 1 d D U P C 2
H60C H -0.087795 0.291625 0.359060 0.106 Uiso 0.532(14) 1 calc R U P C 2
H60D H -0.023275 0.214644 0.352822 0.106 Uiso 0.532(14) 1 calc R U P C 2
C61A C 0.0236(14) 0.3031(10) 0.3127(5) 0.088(5) Uani 0.532(14) 1 d D U P C 2
H61C H -0.031296 0.315274 0.288701 0.106 Uiso 0.532(14) 1 calc R U P C 2
H61D H 0.070316 0.266055 0.299025 0.106 Uiso 0.532(14) 1 calc R U P C 2
C62A C 0.0820(14) 0.3775(9) 0.3283(5) 0.084(5) Uani 0.532(14) 1 d D U P C 2
H62C H 0.149165 0.380405 0.314607 0.100 Uiso 0.532(14) 1 calc R U P C 2
H62D H 0.042482 0.424071 0.319839 0.100 Uiso 0.532(14) 1 calc R U P C 2
O9 O 0.2451(9) 0.7532(7) 0.4723(4) 0.101(4) Uani 0.499(10) 1 d . U P D 1
C63 C 0.272(2) 0.7069(15) 0.5126(8) 0.133(6) Uani 0.499(10) 1 d D U P D 1
H63A H 0.346028 0.713145 0.518998 0.159 Uiso 0.499(10) 1 calc R U P D 1
H63B H 0.261191 0.653134 0.502583 0.159 Uiso 0.499(10) 1 calc R U P D 1
C64 C 0.1683(17) 0.8031(13) 0.4880(7) 0.112(6) Uani 0.499(10) 1 d D U P D 1
H64A H 0.099472 0.786643 0.476635 0.134 Uiso 0.499(10) 1 calc R U P D 1
H64B H 0.179538 0.856837 0.478689 0.134 Uiso 0.499(10) 1 calc R U P D 1
C65 C 0.187(3) 0.7912(16) 0.5403(9) 0.146(7) Uani 0.499(10) 1 d D U P D 1
H65A H 0.122395 0.802705 0.555021 0.175 Uiso 0.499(10) 1 calc R U P D 1
H65B H 0.236344 0.830407 0.551642 0.175 Uiso 0.499(10) 1 calc R U P D 1
C66 C 0.224(3) 0.7152(19) 0.5598(10) 0.164(8) Uani 0.499(10) 1 d D U P D 1
H66A H 0.169827 0.677711 0.565296 0.197 Uiso 0.499(10) 1 calc R U P D 1
H66B H 0.273202 0.719055 0.587366 0.197 Uiso 0.499(10) 1 calc R U P D 1
O9A O 0.1257(12) 0.6934(9) 0.5108(5) 0.122(5) Uani 0.501(10) 1 d . U P D 2
C63A C 0.206(2) 0.6907(12) 0.5336(10) 0.124(6) Uani 0.501(10) 1 d D U P D 2
H63C H 0.259826 0.674848 0.512551 0.148 Uiso 0.501(10) 1 calc R U P D 2
H63D H 0.202182 0.651410 0.558438 0.148 Uiso 0.501(10) 1 calc R U P D 2
C64A C 0.0945(17) 0.7598(13) 0.5043(8) 0.115(6) Uani 0.501(10) 1 d D U P D 2
H64C H 0.023233 0.762976 0.513184 0.138 Uiso 0.501(10) 1 calc R U P D 2
H64D H 0.096097 0.772425 0.470410 0.138 Uiso 0.501(10) 1 calc R U P D 2
C65A C 0.1544(17) 0.8152(13) 0.5314(9) 0.115(6) Uani 0.501(10) 1 d D U P D 2
H65C H 0.112708 0.841952 0.554151 0.138 Uiso 0.501(10) 1 calc R U P D 2
H65D H 0.183928 0.853460 0.510470 0.138 Uiso 0.501(10) 1 calc R U P D 2
C66A C 0.2369(15) 0.7681(12) 0.5569(8) 0.107(5) Uani 0.501(10) 1 d D U P D 2
H66C H 0.230988 0.767551 0.591478 0.129 Uiso 0.501(10) 1 calc R U P D 2
H66D H 0.305852 0.784578 0.549339 0.129 Uiso 0.501(10) 1 calc R U P D 2
O10 O 0.1244(17) 0.1290(12) 0.0188(7) 0.129(6) Uani 0.444(16) 1 d . U P E 1
C67 C 0.158(3) 0.1487(11) 0.0760(8) 0.115(8) Uani 0.444(16) 1 d D . P E 1
H67A H 0.231588 0.158095 0.079717 0.138 Uiso 0.444(16) 1 calc R U P E 1
H67B H 0.122160 0.195322 0.085886 0.138 Uiso 0.444(16) 1 calc R U P E 1
C68 C 0.1335(15) 0.0909(11) 0.1025(6) 0.085(6) Uani 0.444(16) 1 d D . P E 1
H68A H 0.066465 0.101011 0.115158 0.102 Uiso 0.444(16) 1 calc R U P E 1
H68B H 0.183730 0.087354 0.129689 0.102 Uiso 0.444(16) 1 calc R U P E 1
C69 C 0.129(2) 0.0109(11) 0.0757(9) 0.107(7) Uani 0.444(16) 1 d D . P E 1
H69A H 0.061193 -0.012788 0.075932 0.128 Uiso 0.444(16) 1 calc R U P E 1
H69B H 0.180702 -0.025337 0.089186 0.128 Uiso 0.444(16) 1 calc R U P E 1
C70 C 0.155(4) 0.0385(18) 0.0236(11) 0.156(15) Uani 0.444(16) 1 d D . P E 1
H70A H 0.116000 0.008070 -0.000556 0.188 Uiso 0.444(16) 1 calc R U P E 1
H70B H 0.228242 0.031640 0.018917 0.188 Uiso 0.444(16) 1 calc R U P E 1
O10A O 0.128(2) 0.1298(19) 0.0457(13) 0.239(12) Uani 0.556(16) 1 d D U P E 2
C67A C 0.212(3) 0.0998(18) 0.0736(9) 0.167(9) Uani 0.556(16) 1 d D . P E 2
H67C H 0.278358 0.117762 0.063817 0.200 Uiso 0.556(16) 1 calc R U P E 2
H67D H 0.205824 0.106470 0.107941 0.200 Uiso 0.556(16) 1 calc R U P E 2
C68A C 0.186(2) 0.0278(17) 0.0577(9) 0.130(7) Uani 0.556(16) 1 d . . P E 2
H68C H 0.174582 -0.003533 0.085845 0.156 Uiso 0.556(16) 1 calc R U P E 2
H68D H 0.247407 0.006607 0.043681 0.156 Uiso 0.556(16) 1 calc R U P E 2
C69A C 0.104(2) 0.0142(18) 0.0250(8) 0.147(8) Uani 0.556(16) 1 d . . P E 2
H69C H 0.057534 -0.024143 0.037580 0.176 Uiso 0.556(16) 1 calc R U P E 2
H69D H 0.128600 -0.005351 -0.005074 0.176 Uiso 0.556(16) 1 calc R U P E 2
C70A C 0.053(3) 0.0855(19) 0.0175(9) 0.183(10) Uani 0.556(16) 1 d D . P E 2
H70C H -0.014888 0.086336 0.030506 0.219 Uiso 0.556(16) 1 calc R U P E 2
H70D H 0.048306 0.101082 -0.016082 0.219 Uiso 0.556(16) 1 calc R U P E 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
Lu1 O2 2.074(5) . ?
Lu1 O3 2.091(4) . ?
Lu1 O4 2.094(4) . ?
Lu1 O5 2.399(4) . ?
Lu1 O6 2.365(5) . ?
Lu1 O7 2.403(4) . ?
O1 H1 0.8400 . ?
O1 C10 1.376(8) . ?
O2 C18 1.357(8) . ?
O3 C41 1.339(7) . ?
O4 C33 1.354(7) . ?
O5 C47 1.452(9) . ?
O5 C50 1.444(8) . ?
O6 C51 1.49(2) . ?
O6 C51A 1.46(3) . ?
O6 C54 1.33(3) . ?
O6 C54A 1.67(3) . ?
O7 C55 1.450(8) . ?
O7 C58 1.455(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.545(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.562(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.521(9) . ?
C4 C5 1.538(9) . ?
C5 C6 1.396(9) . ?
C5 C10 1.401(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(10) . ?
C7 C8 1.364(11) . ?
C7 C11 1.510(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(10) . ?
C9 C10 1.400(9) . ?
C9 C12 1.507(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.520(10) . ?
C13 C14 1.383(10) . ?
C13 C18 1.412(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(10) . ?
C15 C16 1.409(10) . ?
C15 C23 1.509(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(10) . ?
C17 C18 1.418(9) . ?
C17 C19 1.530(9) . ?
C19 C20 1.540(10) . ?
C19 C21 1.537(10) . ?
C19 C22 1.540(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C27 1.542(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.527(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.559(10) . ?
C27 C28 1.535(9) . ?
C28 C29 1.393(9) . ?
C28 C33 1.420(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(9) . ?
C30 C31 1.393(9) . ?
C30 C34 1.524(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(9) . ?
C32 C33 1.418(8) . ?
C32 C35 1.502(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.531(9) . ?
C36 C37 1.379(8) . ?
C36 C41 1.402(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(9) . ?
C38 C39 1.392(9) . ?
C38 C42 1.516(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(9) . ?
C40 C41 1.419(8) . ?
C40 C43 1.547(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(10) . ?
C43 C45 1.536(9) . ?
C43 C46 1.531(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.428(16) . ?
C47 C48A 1.462(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.49(3) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.43(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.67(3) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50 1.443(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.50(3) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.55(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.50(3) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.46(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.50(4) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.46(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.517(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.481(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O8 C59 1.40(3) . ?
O8 C60 1.48(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C62 1.465(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.482(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.561(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O8A C59A 1.444(15) . ?
O8A C60A 1.401(16) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C62A 1.519(16) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.469(14) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.563(15) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O9 C63 1.43(2) . ?
O9 C64 1.43(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.523(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.505(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.512(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O9A C63A 1.21(3) . ?
O9A C64A 1.24(2) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C66A 1.550(18) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.444(18) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.518(17) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
O10 C67 1.69(3) . ?
O10 C70 1.64(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.31(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.59(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.61(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O10A C67A 1.424(19) . ?
O10A C70A 1.459(19) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.37(4) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.41(4) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.43(4) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Lu1 O3 102.97(16) . . ?
O2 Lu1 O4 100.05(17) . . ?
O2 Lu1 O5 84.84(16) . . ?
O2 Lu1 O6 171.07(17) . . ?
O2 Lu1 O7 93.98(17) . . ?
O3 Lu1 O4 98.83(16) . . ?
O3 Lu1 O5 86.39(16) . . ?
O3 Lu1 O6 82.98(17) . . ?
O3 Lu1 O7 155.30(17) . . ?
O4 Lu1 O5 171.77(15) . . ?
O4 Lu1 O6 85.42(18) . . ?
O4 Lu1 O7 95.69(15) . . ?
O5 Lu1 O7 77.27(15) . . ?
O6 Lu1 O5 88.95(17) . . ?
O6 Lu1 O7 78.38(17) . . ?
C10 O1 H1 109.5 . . ?
C18 O2 Lu1 157.6(4) . . ?
C41 O3 Lu1 149.3(4) . . ?
C33 O4 Lu1 148.0(3) . . ?
C47 O5 Lu1 125.1(4) . . ?
C50 O5 Lu1 126.7(4) . . ?
C50 O5 C47 107.9(5) . . ?
C51 O6 Lu1 126.8(10) . . ?
C51A O6 Lu1 145.3(15) . . ?
C51A O6 C54A 99.7(18) . . ?
C54 O6 Lu1 119.6(15) . . ?
C54 O6 C51 113.6(17) . . ?
C54A O6 Lu1 114.0(12) . . ?
C55 O7 Lu1 125.2(4) . . ?
C55 O7 C58 108.7(5) . . ?
C58 O7 Lu1 126.0(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 109.4(6) . . ?
C3 C4 C1 108.1(5) . . ?
C3 C4 C2 106.6(6) . . ?
C3 C4 C5 112.3(6) . . ?
C5 C4 C1 109.8(6) . . ?
C5 C4 C2 110.6(5) . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 C10 117.6(6) . . ?
C10 C5 C4 121.6(6) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(7) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C11 119.5(7) . . ?
C8 C7 C6 117.8(7) . . ?
C8 C7 C11 122.6(7) . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.9(7) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 118.1(6) . . ?
C8 C9 C12 119.9(6) . . ?
C10 C9 C12 121.9(7) . . ?
O1 C10 C5 117.1(6) . . ?
O1 C10 C9 121.4(6) . . ?
C9 C10 C5 121.5(6) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 108.0 . . ?
C9 C12 H12B 108.0 . . ?
C9 C12 C13 117.3(6) . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 C18 120.4(7) . . ?
C18 C13 C12 118.7(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.3(7) . . ?
C14 C15 C23 121.8(7) . . ?
C16 C15 C23 119.9(7) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.8(7) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 C19 120.1(6) . . ?
C18 C17 C19 122.1(6) . . ?
O2 C18 C13 118.4(6) . . ?
O2 C18 C17 121.9(6) . . ?
C13 C18 C17 119.7(6) . . ?
C17 C19 C20 109.0(5) . . ?
C17 C19 C21 112.9(6) . . ?
C17 C19 C22 111.9(6) . . ?
C21 C19 C20 107.9(6) . . ?
C21 C19 C22 106.2(6) . . ?
C22 C19 C20 108.7(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C24 C27 C26 106.6(6) . . ?
C25 C27 C24 107.6(6) . . ?
C25 C27 C26 110.6(6) . . ?
C25 C27 C28 109.8(6) . . ?
C28 C27 C24 112.8(6) . . ?
C28 C27 C26 109.4(6) . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 C33 118.4(6) . . ?
C33 C28 C27 121.5(6) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 C28 123.7(6) . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C31 116.8(6) . . ?
C29 C30 C34 122.0(6) . . ?
C31 C30 C34 121.2(6) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.9(6) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 119.2(6) . . ?
C31 C32 C35 118.1(6) . . ?
C33 C32 C35 122.7(6) . . ?
O4 C33 C28 122.5(5) . . ?
O4 C33 C32 118.7(5) . . ?
C32 C33 C28 118.8(6) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 108.3 . . ?
C32 C35 H35B 108.3 . . ?
C32 C35 C36 115.8(5) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C37 C36 C35 118.3(6) . . ?
C37 C36 C41 120.3(6) . . ?
C41 C36 C35 121.3(5) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(6) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 117.5(6) . . ?
C37 C38 C42 121.4(6) . . ?
C39 C38 C42 121.1(6) . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.9(6) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 117.8(6) . . ?
C39 C40 C43 119.8(6) . . ?
C41 C40 C43 122.3(6) . . ?
O3 C41 C36 120.0(5) . . ?
O3 C41 C40 120.7(6) . . ?
C36 C41 C40 119.3(6) . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C40 113.3(5) . . ?
C44 C43 C45 108.4(6) . . ?
C44 C43 C46 106.2(6) . . ?
C45 C43 C40 110.9(5) . . ?
C46 C43 C40 107.7(6) . . ?
C46 C43 C45 110.2(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.3 . . ?
O5 C47 H47B 109.3 . . ?
O5 C47 H47C 111.6 . . ?
O5 C47 H47D 111.6 . . ?
O5 C47 C48A 100.9(10) . . ?
H47A C47 H47B 108.0 . . ?
H47C C47 H47D 109.4 . . ?
C48 C47 O5 111.5(9) . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C48A C47 H47C 111.6 . . ?
C48A C47 H47D 111.6 . . ?
C47 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
C47 C48 C49 103.0(13) . . ?
H48A C48 H48B 109.1 . . ?
C49 C48 H48A 111.2 . . ?
C49 C48 H48B 111.2 . . ?
C47 C48A H48C 108.8 . . ?
C47 C48A H48D 108.8 . . ?
H48C C48A H48D 107.6 . . ?
C49A C48A C47 114.0(14) . . ?
C49A C48A H48C 108.8 . . ?
C49A C48A H48D 108.8 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
C48 C49 C50 108.0(15) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.1 . . ?
C50 C49 H49B 110.1 . . ?
C48A C49A H49C 112.0 . . ?
C48A C49A H49D 112.0 . . ?
C48A C49A C50 98.9(16) . . ?
H49C C49A H49D 109.7 . . ?
C50 C49A H49C 112.0 . . ?
C50 C49A H49D 112.0 . . ?
O5 C50 C49 99.7(10) . . ?
O5 C50 H50A 111.8 . . ?
O5 C50 H50B 111.8 . . ?
O5 C50 H50C 109.3 . . ?
O5 C50 H50D 109.3 . . ?
C49 C50 H50A 111.8 . . ?
C49 C50 H50B 111.8 . . ?
C49A C50 O5 111.5(12) . . ?
C49A C50 H50C 109.3 . . ?
C49A C50 H50D 109.3 . . ?
H50A C50 H50B 109.6 . . ?
H50C C50 H50D 108.0 . . ?
O6 C51 H51A 111.9 . . ?
O6 C51 H51B 111.9 . . ?
O6 C51 C52 99.2(15) . . ?
H51A C51 H51B 109.6 . . ?
C52 C51 H51A 111.9 . . ?
C52 C51 H51B 111.9 . . ?
O6 C51A H51C 109.5 . . ?
O6 C51A H51D 109.5 . . ?
O6 C51A C52A 111(2) . . ?
H51C C51A H51D 108.1 . . ?
C52A C51A H51C 109.5 . . ?
C52A C51A H51D 109.5 . . ?
C51 C52 H52A 111.3 . . ?
C51 C52 H52B 111.3 . . ?
C51 C52 C53 102.1(18) . . ?
H52A C52 H52B 109.2 . . ?
C53 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51A C52A H52C 110.6 . . ?
C51A C52A H52D 110.6 . . ?
H52C C52A H52D 108.8 . . ?
C53A C52A C51A 105(2) . . ?
C53A C52A H52C 110.6 . . ?
C53A C52A H52D 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 C52 105.5(18) . . ?
C54 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52A C53A H53C 110.7 . . ?
C52A C53A H53D 110.7 . . ?
C52A C53A C54A 105(2) . . ?
H53C C53A H53D 108.8 . . ?
C54A C53A H53C 110.7 . . ?
C54A C53A H53D 110.7 . . ?
O6 C54 C53 105.1(19) . . ?
O6 C54 H54A 110.7 . . ?
O6 C54 H54B 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O6 C54A H54C 110.0 . . ?
O6 C54A H54D 110.0 . . ?
C53A C54A O6 108(2) . . ?
C53A C54A H54C 110.0 . . ?
C53A C54A H54D 110.0 . . ?
H54C C54A H54D 108.4 . . ?
O7 C55 H55A 110.6 . . ?
O7 C55 H55B 110.6 . . ?
O7 C55 C56 105.9(6) . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?
C57 C56 C55 102.1(7) . . ?
C57 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C56 C57 C58 102.8(6) . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O7 C58 C57 104.5(6) . . ?
O7 C58 H58A 110.9 . . ?
O7 C58 H58B 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C59 O8 C60 104.3(17) . . ?
O8 C59 H59A 109.4 . . ?
O8 C59 H59B 109.4 . . ?
O8 C59 C62 111.1(14) . . ?
H59A C59 H59B 108.0 . . ?
C62 C59 H59A 109.4 . . ?
C62 C59 H59B 109.4 . . ?
O8 C60 H60A 108.6 . . ?
O8 C60 H60B 108.6 . . ?
O8 C60 C61 115(2) . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 H60A 108.6 . . ?
C61 C60 H60B 108.6 . . ?
C60 C61 H61A 112.0 . . ?
C60 C61 H61B 112.0 . . ?
C60 C61 C62 98.9(16) . . ?
H61A C61 H61B 109.7 . . ?
C62 C61 H61A 112.0 . . ?
C62 C61 H61B 112.0 . . ?
C59 C62 C61 109.2(13) . . ?
C59 C62 H62A 109.8 . . ?
C59 C62 H62B 109.8 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C60A O8A C59A 107.4(11) . . ?
O8A C59A H59C 109.6 . . ?
O8A C59A H59D 109.6 . . ?
O8A C59A C62A 110.2(12) . . ?
H59C C59A H59D 108.1 . . ?
C62A C59A H59C 109.6 . . ?
C62A C59A H59D 109.6 . . ?
O8A C60A H60C 110.5 . . ?
O8A C60A H60D 110.5 . . ?
O8A C60A C61A 106.2(11) . . ?
H60C C60A H60D 108.7 . . ?
C61A C60A H60C 110.5 . . ?
C61A C60A H60D 110.5 . . ?
C60A C61A H61C 110.3 . . ?
C60A C61A H61D 110.3 . . ?
C60A C61A C62A 106.9(10) . . ?
H61C C61A H61D 108.6 . . ?
C62A C61A H61C 110.3 . . ?
C62A C61A H61D 110.3 . . ?
C59A C62A C61A 100.0(10) . . ?
C59A C62A H62C 111.8 . . ?
C59A C62A H62D 111.8 . . ?
C61A C62A H62C 111.8 . . ?
C61A C62A H62D 111.8 . . ?
H62C C62A H62D 109.5 . . ?
C64 O9 C63 104.2(15) . . ?
O9 C63 H63A 106.4 . . ?
O9 C63 H63B 106.4 . . ?
O9 C63 C66 124(2) . . ?
H63A C63 H63B 106.5 . . ?
C66 C63 H63A 106.4 . . ?
C66 C63 H63B 106.4 . . ?
O9 C64 H64A 112.1 . . ?
O9 C64 H64B 112.1 . . ?
O9 C64 C65 98.3(19) . . ?
H64A C64 H64B 109.7 . . ?
C65 C64 H64A 112.1 . . ?
C65 C64 H64B 112.1 . . ?
C64 C65 H65A 107.1 . . ?
C64 C65 H65B 107.1 . . ?
C64 C65 C66 121(2) . . ?
H65A C65 H65B 106.8 . . ?
C66 C65 H65A 107.1 . . ?
C66 C65 H65B 107.1 . . ?
C63 C66 H66A 114.6 . . ?
C63 C66 H66B 114.6 . . ?
C65 C66 C63 84(2) . . ?
C65 C66 H66A 114.6 . . ?
C65 C66 H66B 114.6 . . ?
H66A C66 H66B 111.7 . . ?
C63A O9A C64A 112.9(19) . . ?
O9A C63A H63C 108.9 . . ?
O9A C63A H63D 108.9 . . ?
O9A C63A C66A 113(2) . . ?
H63C C63A H63D 107.8 . . ?
C66A C63A H63C 108.9 . . ?
C66A C63A H63D 108.9 . . ?
O9A C64A H64C 109.1 . . ?
O9A C64A H64D 109.1 . . ?
O9A C64A C65A 112.4(19) . . ?
H64C C64A H64D 107.9 . . ?
C65A C64A H64C 109.1 . . ?
C65A C64A H64D 109.1 . . ?
C64A C65A H65C 110.9 . . ?
C64A C65A H65D 110.9 . . ?
C64A C65A C66A 104.3(17) . . ?
H65C C65A H65D 108.9 . . ?
C66A C65A H65C 110.9 . . ?
C66A C65A H65D 110.9 . . ?
C63A C66A H66C 112.5 . . ?
C63A C66A H66D 112.5 . . ?
C65A C66A C63A 96.1(17) . . ?
C65A C66A H66C 112.5 . . ?
C65A C66A H66D 112.5 . . ?
H66C C66A H66D 110.0 . . ?
C70 O10 C67 93.9(17) . . ?
O10 C67 H67A 109.7 . . ?
O10 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 O10 109.7(16) . . ?
C68 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
C67 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
C67 C68 C69 113.9(16) . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C68 C69 H69A 111.8 . . ?
C68 C69 H69B 111.8 . . ?
C68 C69 C70 99.9(15) . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69A 111.8 . . ?
C70 C69 H69B 111.8 . . ?
O10 C70 H70A 110.2 . . ?
O10 C70 H70B 110.2 . . ?
C69 C70 O10 107.5(16) . . ?
C69 C70 H70A 110.2 . . ?
C69 C70 H70B 110.2 . . ?
H70A C70 H70B 108.5 . . ?
C67A O10A C70A 126(3) . . ?
O10A C67A H67C 113.8 . . ?
O10A C67A H67D 113.8 . . ?
H67C C67A H67D 111.0 . . ?
C68A C67A O10A 89(3) . . ?
C68A C67A H67C 113.8 . . ?
C68A C67A H67D 113.8 . . ?
C67A C68A H68C 106.7 . . ?
C67A C68A H68D 106.7 . . ?
C67A C68A C69A 122(3) . . ?
H68C C68A H68D 106.6 . . ?
C69A C68A H68C 106.7 . . ?
C69A C68A H68D 106.7 . . ?
C68A C69A H69C 110.4 . . ?
C68A C69A H69D 110.4 . . ?
C68A C69A C70A 107(3) . . ?
H69C C69A H69D 108.6 . . ?
C70A C69A H69C 110.4 . . ?
C70A C69A H69D 110.4 . . ?
O10A C70A H70C 112.8 . . ?
O10A C70A H70D 112.8 . . ?
C69A C70A O10A 95(2) . . ?
C69A C70A H70C 112.8 . . ?
C69A C70A H70D 112.8 . . ?
H70C C70A H70D 110.2 . . ?

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
Lu1 O2 C18 C13 60.6(12) . . . . ?
Lu1 O2 C18 C17 -119.6(10) . . . . ?
Lu1 O3 C41 C36 -11.2(12) . . . . ?
Lu1 O3 C41 C40 170.2(5) . . . . ?
Lu1 O4 C33 C28 -163.5(5) . . . . ?
Lu1 O4 C33 C32 18.5(11) . . . . ?
Lu1 O5 C47 C48 139.4(9) . . . . ?
Lu1 O5 C47 C48A -176.7(11) . . . . ?
Lu1 O5 C50 C49 -149.3(9) . . . . ?
Lu1 O5 C50 C49A -167.0(10) . . . . ?
Lu1 O6 C51 C52 -146.6(12) . . . . ?
Lu1 O6 C51A C52A -158.2(13) . . . . ?
Lu1 O6 C54 C53 166.5(17) . . . . ?
Lu1 O6 C54A C53A -176.5(18) . . . . ?
Lu1 O7 C55 C56 -166.4(6) . . . . ?
Lu1 O7 C58 C57 -168.8(5) . . . . ?
O5 C47 C48 C49 26.1(14) . . . . ?
O5 C47 C48A C49A -24(2) . . . . ?
O6 C51 C52 C53 -36(2) . . . . ?
O6 C51A C52A C53A -27(3) . . . . ?
O7 C55 C56 C57 -31.6(10) . . . . ?
C1 C4 C5 C6 115.7(7) . . . . ?
C1 C4 C5 C10 -64.5(8) . . . . ?
C2 C4 C5 C6 -123.5(7) . . . . ?
C2 C4 C5 C10 56.3(8) . . . . ?
C3 C4 C5 C6 -4.5(9) . . . . ?
C3 C4 C5 C10 175.2(6) . . . . ?
C4 C5 C6 C7 177.4(6) . . . . ?
C4 C5 C10 O1 3.7(9) . . . . ?
C4 C5 C10 C9 -177.7(6) . . . . ?
C5 C6 C7 C8 1.2(11) . . . . ?
C5 C6 C7 C11 179.9(6) . . . . ?
C6 C5 C10 O1 -176.6(6) . . . . ?
C6 C5 C10 C9 2.0(10) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C7 C8 C9 C10 -0.6(11) . . . . ?
C7 C8 C9 C12 -177.8(7) . . . . ?
C8 C9 C10 O1 177.9(6) . . . . ?
C8 C9 C10 C5 -0.6(10) . . . . ?
C8 C9 C12 C13 -59.9(10) . . . . ?
C9 C12 C13 C14 -25.8(11) . . . . ?
C9 C12 C13 C18 155.5(7) . . . . ?
C10 C5 C6 C7 -2.3(10) . . . . ?
C10 C9 C12 C13 123.1(8) . . . . ?
C11 C7 C8 C9 -178.3(7) . . . . ?
C12 C9 C10 O1 -5.0(10) . . . . ?
C12 C9 C10 C5 176.5(6) . . . . ?
C12 C13 C14 C15 -179.2(7) . . . . ?
C12 C13 C18 O2 -0.7(9) . . . . ?
C12 C13 C18 C17 179.5(6) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C13 C14 C15 C23 -177.3(6) . . . . ?
C14 C13 C18 O2 -179.4(6) . . . . ?
C14 C13 C18 C17 0.8(10) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C15 C16 C17 C19 -174.2(6) . . . . ?
C16 C17 C18 O2 179.1(6) . . . . ?
C16 C17 C18 C13 -1.0(9) . . . . ?
C16 C17 C19 C20 111.8(7) . . . . ?
C16 C17 C19 C21 -8.1(9) . . . . ?
C16 C17 C19 C22 -127.9(7) . . . . ?
C18 C13 C14 C15 -0.6(10) . . . . ?
C18 C17 C19 C20 -63.3(8) . . . . ?
C18 C17 C19 C21 176.8(6) . . . . ?
C18 C17 C19 C22 57.0(8) . . . . ?
C19 C17 C18 O2 -5.7(9) . . . . ?
C19 C17 C18 C13 174.2(6) . . . . ?
C23 C15 C16 C17 177.1(6) . . . . ?
C24 C27 C28 C29 -2.3(10) . . . . ?
C24 C27 C28 C33 -179.9(6) . . . . ?
C25 C27 C28 C29 117.6(7) . . . . ?
C25 C27 C28 C33 -60.0(8) . . . . ?
C26 C27 C28 C29 -120.8(7) . . . . ?
C26 C27 C28 C33 61.6(9) . . . . ?
C27 C28 C29 C30 -176.2(7) . . . . ?
C27 C28 C33 O4 -4.7(10) . . . . ?
C27 C28 C33 C32 173.4(6) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C28 C29 C30 C34 -179.1(7) . . . . ?
C29 C28 C33 O4 177.7(6) . . . . ?
C29 C28 C33 C32 -4.2(10) . . . . ?
C29 C30 C31 C32 -0.2(10) . . . . ?
C30 C31 C32 C33 -2.7(10) . . . . ?
C30 C31 C32 C35 177.3(6) . . . . ?
C31 C32 C33 O4 -177.0(6) . . . . ?
C31 C32 C33 C28 4.8(9) . . . . ?
C31 C32 C35 C36 77.6(8) . . . . ?
C32 C35 C36 C37 -81.2(7) . . . . ?
C32 C35 C36 C41 100.5(7) . . . . ?
C33 C28 C29 C30 1.4(11) . . . . ?
C33 C32 C35 C36 -102.5(7) . . . . ?
C34 C30 C31 C32 179.7(7) . . . . ?
C35 C32 C33 O4 3.0(9) . . . . ?
C35 C32 C33 C28 -175.1(6) . . . . ?
C35 C36 C37 C38 -179.6(6) . . . . ?
C35 C36 C41 O3 -3.7(9) . . . . ?
C35 C36 C41 C40 175.0(6) . . . . ?
C36 C37 C38 C39 4.1(10) . . . . ?
C36 C37 C38 C42 -177.3(7) . . . . ?
C37 C36 C41 O3 178.1(6) . . . . ?
C37 C36 C41 C40 -3.2(9) . . . . ?
C37 C38 C39 C40 -2.4(10) . . . . ?
C38 C39 C40 C41 -2.0(10) . . . . ?
C38 C39 C40 C43 174.2(7) . . . . ?
C39 C40 C41 O3 -176.6(6) . . . . ?
C39 C40 C41 C36 4.8(9) . . . . ?
C39 C40 C43 C44 -0.6(9) . . . . ?
C39 C40 C43 C45 121.7(7) . . . . ?
C39 C40 C43 C46 -117.7(7) . . . . ?
C41 C36 C37 C38 -1.3(10) . . . . ?
C41 C40 C43 C44 175.4(6) . . . . ?
C41 C40 C43 C45 -62.4(8) . . . . ?
C41 C40 C43 C46 58.2(8) . . . . ?
C42 C38 C39 C40 179.0(7) . . . . ?
C43 C40 C41 O3 7.4(9) . . . . ?
C43 C40 C41 C36 -171.3(6) . . . . ?
C47 O5 C50 C49 24.9(11) . . . . ?
C47 O5 C50 C49A 7.2(13) . . . . ?
C47 C48 C49 C50 -9.0(15) . . . . ?
C47 C48A C49A C50 27(2) . . . . ?
C48 C49 C50 O5 -9.9(14) . . . . ?
C48A C49A C50 O5 -20.0(16) . . . . ?
C50 O5 C47 C48 -35.0(11) . . . . ?
C50 O5 C47 C48A 8.9(13) . . . . ?
C51 O6 C54 C53 -12(3) . . . . ?
C51 C52 C53 C54 32(3) . . . . ?
C51A O6 C54A C53A 11(3) . . . . ?
C51A C52A C53A C54A 33(3) . . . . ?
C52 C53 C54 O6 -13(3) . . . . ?
C52A C53A C54A O6 -28(3) . . . . ?
C54 O6 C51 C52 32(3) . . . . ?
C54A O6 C51A C52A 9(3) . . . . ?
C55 O7 C58 C57 14.3(9) . . . . ?
C55 C56 C57 C58 39.6(9) . . . . ?
C56 C57 C58 O7 -34.0(9) . . . . ?
C58 O7 C55 C56 10.5(10) . . . . ?
O8 C59 C62 C61 -7(3) . . . . ?
O8 C60 C61 C62 9(4) . . . . ?
C59 O8 C60 C61 -13(4) . . . . ?
C60 O8 C59 C62 12(3) . . . . ?
C60 C61 C62 C59 -1(3) . . . . ?
O8A C59A C62A C61A 2(2) . . . . ?
O8A C60A C61A C62A -30(2) . . . . ?
C59A O8A C60A C61A 30(2) . . . . ?
C60A O8A C59A C62A -20(3) . . . . ?
C60A C61A C62A C59A 16(2) . . . . ?
O9 C63 C66 C65 -15(4) . . . . ?
O9 C64 C65 C66 -32(4) . . . . ?
C63 O9 C64 C65 16(2) . . . . ?
C64 O9 C63 C66 0(4) . . . . ?
C64 C65 C66 C63 28(4) . . . . ?
O9A C63A C66A C65A -10(3) . . . . ?
O9A C64A C65A C66A 2(3) . . . . ?
C63A O9A C64A C65A -9(3) . . . . ?
C64A O9A C63A C66A 12(3) . . . . ?
C64A C65A C66A C63A 4(2) . . . . ?
O10 C67 C68 C69 26(3) . . . . ?
C67 O10 C70 C69 35(3) . . . . ?
C67 C68 C69 C70 -2(3) . . . . ?
C68 C69 C70 O10 -24(3) . . . . ?
C70 O10 C67 C68 -37(3) . . . . ?
O10A C67A C68A C69A 1(4) . . . . ?
C67A O10A C70A C69A -7(5) . . . . ?
C67A C68A C69A C70A -5(4) . . . . ?
C68A C69A C70A O10A 6(3) . . . . ?
C70A O10A C67A C68A 4(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_7                   
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2099584'
loop_
_audit_author_name
_audit_author_address
'Peter Junk'
;James cook university
Australia
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_date             2021-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H77 O6 Y, C7 H8'
_chemical_formula_sum            'C61 H85 O6 Y'
_chemical_formula_weight         1003.19
_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                   12.386(3)
_cell_length_b                   14.465(3)
_cell_length_c                   17.062(3)
_cell_angle_alpha                106.74(3)
_cell_angle_beta                 106.42(3)
_cell_angle_gamma                93.08(3)
_cell_volume                     2777.3(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34526
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.312
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7923
_reflns_number_total             9003
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0177(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9003
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.105
_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)+(0.0745P)²+1.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H51A(0.7) H51B(0.7) H51C(0.3) H51D(0.3) H50A(0.75) H50B(0.75)
 H50C(0.25) H50D(0.25) H53A(0.7) H53B(0.7) H53C(0.3) H53D(0.3) H48A(0.75)
 H48B(0.75) H48C(0.25) H48D(0.25) C49(0.75) H49A(0.75) H49B(0.75) C52(0.68)
 H52A(0.68) H52B(0.68) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) C57(0.5)
 H57(0.5) C58(0.5) H58(0.5) C59(0.5) H59(0.5) C60(0.5) H60(0.5) C61(0.5)
 H61(0.5) C52A(0.32) H52C(0.32) H52D(0.32) C65(0.5) H65(0.5) C66(0.5) H66(0.5)
 C67(0.5) H67(0.5) C68(0.5) H68(0.5) C63(0.5) C64(0.5) H64(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) H62C(0.5) C49A(0.25) H49C(0.25) H49D(0.25)
 Fixed Uiso: H1(0.036) H6(0.029) H3A(0.041) H3B(0.041) H3C(0.041) H16(0.032)
 H39(0.035) H2A(0.045) H2B(0.045) H2C(0.045) H8(0.031) H22A(0.043) H22B(0.043)
 H22C(0.043) H29(0.034) H37(0.039) H14(0.031) H47A(0.034) H47B(0.034)
 H31(0.033) H1A(0.04) H1B(0.04) H1C(0.04) H45A(0.043) H45B(0.043) H45C(0.043)
 H35A(0.031) H35B(0.031) H51A(0.042) H51B(0.042) H51C(0.042) H51D(0.042)
 H46A(0.046) H46B(0.046) H46C(0.046) H50A(0.039) H50B(0.039) H50C(0.039)
 H50D(0.039) H25A(0.058) H25B(0.058) H25C(0.058) H54A(0.035) H54B(0.035)
 H21A(0.049) H21B(0.049) H21C(0.049) H11A(0.064) H11B(0.064) H11C(0.064)
 H12A(0.03) H12B(0.03) H34A(0.063) H34B(0.063) H34C(0.063) H24A(0.056)
 H24B(0.056) H24C(0.056) H44A(0.05) H44B(0.05) H44C(0.05) H26A(0.058)
 H26B(0.058) H26C(0.058) H23A(0.05) H23B(0.05) H23C(0.05) H19A(0.055)
 H19B(0.055) H19C(0.055) H53A(0.051) H53B(0.051) H53C(0.051) H53D(0.051)
 H48A(0.056) H48B(0.056) H48C(0.056) H48D(0.056) H42A(0.081) H42B(0.081)
 H42C(0.081) H49A(0.05) H49B(0.05) H52A(0.043) H52B(0.043) H55A(0.152)
 H55B(0.152) H55C(0.152) H57(0.084) H58(0.112) H59(0.138) H60(0.14) H61(0.115)
 H52C(0.042) H52D(0.042) H65(0.061) H66(0.052) H67(0.054) H68(0.062) H64(0.066)
 H62A(0.087) H62B(0.087) H62C(0.087) H49C(0.04) H49D(0.04)
 Fixed X: H6(0.897205) H3A(0.671931) H3B(0.662814) H3C(0.587711) H16(0.195845)
 H39(0.334198) H2A(0.933887) H2B(0.874279) H2C(0.874804) H8(0.728217)
 H22A(0.143148) H22B(0.043611) H22C(0.173867) H29(0.183818) H37(0.068971)
 H14(0.52743) H47A(0.489722) H47B(0.469791) H31(0.101436) H1A(0.817159)
 H1B(0.760078) H1C(0.681594) H45A(0.661251) H45B(0.569967) H45C(0.569579)
 H35A(0.080624) H35B(0.196333) H51A(0.2102) H51B(0.296258) H51C(0.335055)
 H51D(0.218103) H46A(0.506258) H46B(0.465537) H46C(0.597128) H50A(0.631245)
 H50B(0.703015) H50C(0.632464) H50D(0.684796) H25A(0.240797) H25B(0.134596)
 H25C(0.238259) H54A(0.470835) H54B(0.341723) H21A(0.119188) H21B(-0.000166)
 H21C(0.104705) H11A(0.987895) H11B(0.898386) H11C(0.948453) H12A(0.568447)
 H12B(0.512589) H34A(0.037262) H34B(0.055221) H34C(0.154871) H24A(0.423178)
 H24B(0.444341) H24C(0.43244) H44A(0.611264) H44B(0.482855) H44C(0.51967)
 H26A(0.280766) H26B(0.293759) H26C(0.17175) H23A(0.02892) H23B(-0.043556)
 H23C(0.050867) H19A(0.366616) H19B(0.322675) H19C(0.455521) H53A(0.324308)
 H53B(0.457185) H53C(0.452757) H53D(0.368229) H48A(0.680889) H48B(0.631687)
 H48C(0.635608) H48D(0.659268) H42A(0.059962) H42B(0.073147) H42C(0.161423)
 H49A(0.67015) H49B(0.776482) H52A(0.422644) H52B(0.303014) H55A(-0.099668)
 H55B(-0.155025) H55C(-0.208733) H57(-0.146495) H58(-0.032257) H59(0.124759)
 H60(0.169667) H61(0.049649) H52C(0.196852) H52D(0.268888) H65(0.025952)
 H66(0.165928) H67(0.110933) H68(-0.077697) H64(-0.163748) H62A(-0.240416)
 H62B(-0.246305) H62C(-0.258071) H49C(0.767921) H49D(0.770958)
 Fixed Y: H6(0.921274) H3A(1.001147) H3B(1.014027) H3C(0.923889) H16(0.773472)
 H39(0.800267) H2A(0.93679) H2B(1.025727) H2C(1.002029) H8(0.731658)
 H22A(0.862485) H22B(0.793517) H22C(0.786355) H29(0.263621) H37(0.659379)
 H14(0.742592) H47A(0.559262) H47B(0.464858) H31(0.482826) H1A(0.79186)
 H1B(0.862545) H1C(0.784688) H45A(0.782144) H45B(0.694658) H45C(0.724398)
 H35A(0.637768) H35B(0.672523) H51A(0.898599) H51B(0.881062) H51C(0.917656)
 H51D(0.863303) H46A(0.88237) H46B(0.95302) H46C(0.940998) H50A(0.54586)
 H50B(0.630123) H50C(0.514727) H50D(0.628415) H25A(0.368068) H25B(0.381218)
 H25C(0.468457) H54A(0.907684) H54B(0.896231) H21A(0.614079) H21B(0.607757)
 H21C(0.567746) H11A(0.821099) H11B(0.830808) H11C(0.924499) H12A(0.617471)
 H12B(0.63174) H34A(0.318126) H34B(0.230116) H34C(0.274737) H24A(0.459907)
 H24B(0.36021) H24C(0.365498) H44A(0.893253) H44B(0.912198) H44C(0.81)
 H26A(0.225093) H26B(0.217496) H26C(0.223776) H23A(0.686598) H23B(0.731106)
 H23C(0.801202) H19A(0.741183) H19B(0.841419) H19C(0.833367) H53A(1.043997)
 H53B(1.059438) H53C(1.046576) H53D(1.059327) H48A(0.553798) H48B(0.438794)
 H48C(0.429495) H48D(0.527811) H42A(0.779387) H42B(0.668957) H42C(0.756919)
 H49A(0.427592) H49B(0.5069) H52A(1.021622) H52B(1.058234) H55A(1.025934)
 H55B(0.920057) H55C(1.01444) H57(1.094336) H58(1.107602) H59(1.025284)
 H60(0.932282) H61(0.912776) H52C(0.983872) H52D(1.043259) H65(0.40416)
 H66(0.50197) H67(0.602914) H68(0.625436) H64(0.42637) H62A(0.482061)
 H62B(0.461216) H62C(0.567631) H49C(0.602119) H49D(0.495388)
 Fixed Z: H6(0.532635) H3A(0.318788) H3B(0.412952) H3C(0.332698) H16(0.575038)
 H39(-0.11138) H2A(0.417646) H2B(0.458437) H2C(0.360967) H8(0.603665)
 H22A(0.400361) H22B(0.318358) H22C(0.323797) H29(0.025207) H37(-0.079784)
 H14(0.625403) H47A(0.076773) H47B(0.105788) H31(-0.070352) H1A(0.299977)
 H1B(0.248487) H1C(0.266579) H45A(0.072386) H45B(0.000015) H45C(0.097823)
 H35A(0.053869) H35B(0.132307) H51A(0.23573) H51B(0.179015) H51C(0.201454)
 H51D(0.200016) H46A(0.163258) H46B(0.107156) H46C(0.137796) H50A(0.306988)
 H50B(0.290157) H50C(0.283029) H50D(0.311709) H25A(0.307924) H25B(0.234725)
 H25C(0.285991) H54A(0.410774) H54B(0.412573) H21A(0.288779) H21B(0.307343)
 H21C(0.360469) H11A(0.653501) H11B(0.706103) H11C(0.688499) H12A(0.497651)
 H12B(0.406226) H34A(-0.16301) H34B(-0.123609) H34C(-0.150654) H24A(0.253921)
 H24B(0.192945) H24C(0.285068) H44A(-0.007095) H44B(-0.041525) H44C(-0.084045)
 H26A(0.218723) H26B(0.126469) H26C(0.140728) H23A(0.477696) H23B(0.407296)
 H23C(0.492142) H19A(0.728654) H19B(0.721608) H19C(0.742445) H53A(0.402801)
 H53B(0.411244) H53C(0.371323) H53D(0.42955) H48A(0.104242) H48B(0.068832)
 H48C(0.094685) H48D(0.072707) H42A(-0.184708) H42B(-0.229799) H42C(-0.224999)
 H49A(0.206311) H49B(0.221132) H52A(0.270883) H52B(0.274465) H55A(0.166076)
 H55B(0.098881) H55C(0.084747) H57(-0.000524) H58(-0.084326) H59(-0.081236)
 H60(0.012509) H61(0.090879) H52C(0.300203) H52D(0.259837) H65(0.394453)
 H66(0.520317) H67(0.630039) H68(0.612034) H64(0.373949) H62A(0.513586)
 H62B(0.41501) H62C(0.471122) H49C(0.201741) H49D(0.213029)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.41541(2) 0.69534(2) 0.24681(2) 0.01812(10) Uani 1 1 d D . . . .
O2 O 0.56414(14) 0.76264(12) 0.35064(11) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.32942(14) 0.67871(13) 0.35329(11) 0.0238(4) Uani 1 1 d D . . . .
H1 H 0.2986(16) 0.6199(9) 0.3289(10) 0.036 Uiso 1 1 d D U . . .
O4 O 0.39300(14) 0.72370(13) 0.12914(11) 0.0228(4) Uani 1 1 d . . . . .
O3 O 0.28798(15) 0.56511(12) 0.20643(11) 0.0244(4) Uani 1 1 d . . . . .
O5 O 0.54254(15) 0.58785(13) 0.20643(12) 0.0263(4) Uani 1 1 d . . . . .
O6 O 0.35476(15) 0.85042(13) 0.29166(12) 0.0261(4) Uani 1 1 d . . . . .
C17 C 0.2404(2) 0.72691(18) 0.46650(17) 0.0233(5) Uani 1 1 d . . . . .
C6 C 0.8324(2) 0.87500(19) 0.52024(17) 0.0243(5) Uani 1 1 d . . . . .
H6 H 0.897205 0.921274 0.532635 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1210(2) 0.71980(19) 0.40227(18) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.8271(2) 0.8306(2) 0.58140(18) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.3362(2) 0.70290(18) 0.43983(16) 0.0220(5) Uani 1 1 d D . . . .
C5 C 0.7463(2) 0.85484(18) 0.44068(17) 0.0213(5) Uani 1 1 d . . . . .
C36 C 0.2147(2) 0.68444(19) 0.01969(18) 0.0255(6) Uani 1 1 d . . . . .
C3 C 0.6612(2) 0.96656(19) 0.35831(18) 0.0270(6) Uani 1 1 d . . . . .
H3A H 0.671931 1.001147 0.318788 0.041 Uiso 1 1 calc R U . . .
H3B H 0.662814 1.014027 0.412952 0.041 Uiso 1 1 calc R U . . .
H3C H 0.587711 0.923889 0.332698 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4429(2) 0.70552(18) 0.49836(17) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.2586(2) 0.75726(19) 0.55489(18) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.195845 0.773472 0.575038 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2321(2) 0.39602(19) 0.11726(17) 0.0247(5) Uani 1 1 d . . . . .
C39 C 0.3039(2) 0.7712(2) -0.07736(18) 0.0290(6) Uani 1 1 d . . . . .
H39 H 0.334198 0.800267 -0.111380 0.035 Uiso 1 1 calc R U . . .
C40 C 0.3764(2) 0.77180(19) 0.00267(17) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.8703(2) 0.9735(2) 0.40576(18) 0.0297(6) Uani 1 1 d . . . . .
H2A H 0.933887 0.936790 0.417646 0.045 Uiso 1 1 calc R U . . .
H2B H 0.874279 1.025727 0.458437 0.045 Uiso 1 1 calc R U . . .
H2C H 0.874804 1.002029 0.360967 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7324(2) 0.76345(19) 0.56281(17) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.728217 0.731658 0.603665 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1203(2) 0.7976(2) 0.35712(18) 0.0283(6) Uani 1 1 d . . . . .
H22A H 0.143148 0.862485 0.400361 0.043 Uiso 1 1 calc R U . . .
H22B H 0.043611 0.793517 0.318358 0.043 Uiso 1 1 calc R U . . .
H22C H 0.173867 0.786355 0.323797 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1849(2) 0.3316(2) 0.03386(18) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.183818 0.263621 0.025207 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1468(2) 0.6874(2) -0.05939(19) 0.0324(6) Uani 1 1 d . . . . .
H37 H 0.068971 0.659379 -0.079784 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7575(2) 0.90466(19) 0.37479(17) 0.0235(5) Uani 1 1 d . . . . .
C14 C 0.4549(2) 0.73825(19) 0.58512(17) 0.0262(6) Uani 1 1 d . . . . .
H14 H 0.527430 0.742592 0.625403 0.031 Uiso 1 1 calc R U . . .
C47 C 0.5225(2) 0.5250(2) 0.11854(18) 0.0286(6) Uani 1 1 d . . . . .
H47A H 0.489722 0.559262 0.076773 0.034 Uiso 1 1 calc R U . . .
H47B H 0.469791 0.464858 0.105788 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1358(2) 0.4609(2) -0.02300(18) 0.0279(6) Uani 1 1 d . . . . .
H31 H 0.101436 0.482826 -0.070352 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2769(2) 0.3574(2) 0.19403(19) 0.0299(6) Uani 1 1 d . . . . .
C32 C 0.1809(2) 0.52881(19) 0.05843(17) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.6496(2) 0.78628(18) 0.42426(16) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.7537(2) 0.8292(2) 0.28982(17) 0.0264(6) Uani 1 1 d . . . . .
H1A H 0.817159 0.791860 0.299977 0.040 Uiso 1 1 calc R U . . .
H1B H 0.760078 0.862545 0.248487 0.040 Uiso 1 1 calc R U . . .
H1C H 0.681594 0.784688 0.266579 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5827(2) 0.7492(2) 0.05305(19) 0.0288(6) Uani 1 1 d . . . . .
H45A H 0.661251 0.782144 0.072386 0.043 Uiso 1 1 calc R U . . .
H45B H 0.569967 0.694658 0.000015 0.043 Uiso 1 1 calc R U . . .
H45C H 0.569579 0.724398 0.097823 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1634(2) 0.63493(19) 0.07037(18) 0.0259(6) Uani 1 1 d . . . . .
H35A H 0.080624 0.637768 0.053869 0.031 Uiso 1 1 calc R U . . .
H35B H 0.196333 0.672523 0.132307 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3304(2) 0.72703(18) 0.05209(16) 0.0211(5) Uani 1 1 d . . . . .
C51 C 0.2912(2) 0.9041(2) 0.2382(2) 0.0350(7) Uani 1 1 d . . . . .
H51A H 0.210200 0.898599 0.235730 0.042 Uiso 0.7 1 calc R U P A 1
H51B H 0.296258 0.881062 0.179015 0.042 Uiso 0.7 1 calc R U P A 1
H51C H 0.335055 0.917656 0.201454 0.042 Uiso 0.3 1 calc R U P B 2
H51D H 0.218103 0.863303 0.200016 0.042 Uiso 0.3 1 calc R U P B 2
C33 C 0.2350(2) 0.49740(19) 0.12886(16) 0.0224(5) Uani 1 1 d . . . . .
C15 C 0.3645(2) 0.7652(2) 0.61571(18) 0.0277(6) Uani 1 1 d . . . . .
C38 C 0.1899(2) 0.7301(2) -0.10931(19) 0.0344(7) Uani 1 1 d . . . . .
C43 C 0.5000(2) 0.82202(19) 0.03566(17) 0.0255(6) Uani 1 1 d . . . . .
C30 C 0.1394(2) 0.3621(2) -0.03736(18) 0.0297(6) Uani 1 1 d . . . . .
C46 C 0.5189(2) 0.9073(2) 0.11843(18) 0.0303(6) Uani 1 1 d . . . . .
H46A H 0.506258 0.882370 0.163258 0.046 Uiso 1 1 calc R U . . .
H46B H 0.465537 0.953020 0.107156 0.046 Uiso 1 1 calc R U . . .
H46C H 0.597128 0.940998 0.137796 0.046 Uiso 1 1 calc R U . . .
C50 C 0.6472(2) 0.5696(2) 0.26189(19) 0.0325(6) Uani 1 1 d . . . . .
H50A H 0.631245 0.545860 0.306988 0.039 Uiso 0.75 1 calc R U P C 1
H50B H 0.703015 0.630123 0.290157 0.039 Uiso 0.75 1 calc R U P C 1
H50C H 0.632464 0.514727 0.283029 0.039 Uiso 0.25 1 calc R U P D 2
H50D H 0.684796 0.628415 0.311709 0.039 Uiso 0.25 1 calc R U P D 2
C25 C 0.2172(3) 0.3974(2) 0.2618(2) 0.0387(7) Uani 1 1 d . . . . .
H25A H 0.240797 0.368068 0.307924 0.058 Uiso 1 1 calc R U . . .
H25B H 0.134596 0.381218 0.234725 0.058 Uiso 1 1 calc R U . . .
H25C H 0.238259 0.468457 0.285991 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3916(2) 0.91381(19) 0.38125(18) 0.0290(6) Uani 1 1 d . . . . .
H54A H 0.470835 0.907684 0.410774 0.035 Uiso 1 1 calc R U . . .
H54B H 0.341723 0.896231 0.412573 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0827(2) 0.6181(2) 0.3334(2) 0.0329(6) Uani 1 1 d . . . . .
H21A H 0.119188 0.614079 0.288779 0.049 Uiso 1 1 calc DR U . . .
H21B H -0.000166 0.607757 0.307343 0.049 Uiso 1 1 calc R U . . .
H21C H 0.104705 0.567746 0.360469 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9240(2) 0.8538(3) 0.6647(2) 0.0426(8) Uani 1 1 d . . . . .
H11A H 0.987895 0.821099 0.653501 0.064 Uiso 1 1 calc R U . . .
H11B H 0.898386 0.830808 0.706103 0.064 Uiso 1 1 calc R U . . .
H11C H 0.948453 0.924499 0.688499 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6428(2) 0.74081(18) 0.48623(17) 0.0233(5) Uani 1 1 d . . . . .
C12 C 0.5417(2) 0.66629(19) 0.46898(18) 0.0246(5) Uani 1 1 d . . . . .
H12A H 0.568447 0.617471 0.497651 0.030 Uiso 1 1 calc R U . . .
H12B H 0.512589 0.631740 0.406226 0.030 Uiso 1 1 calc R U . . .
C34 C 0.0926(3) 0.2900(2) -0.1264(2) 0.0417(7) Uani 1 1 d . . . . .
H34A H 0.037262 0.318126 -0.163010 0.063 Uiso 1 1 calc R U . . .
H34B H 0.055221 0.230116 -0.123609 0.063 Uiso 1 1 calc R U . . .
H34C H 0.154871 0.274737 -0.150654 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4059(2) 0.3886(2) 0.2352(2) 0.0371(7) Uani 1 1 d . . . . .
H24A H 0.423178 0.459907 0.253921 0.056 Uiso 1 1 calc R U . . .
H24B H 0.444341 0.360210 0.192945 0.056 Uiso 1 1 calc R U . . .
H24C H 0.432440 0.365498 0.285068 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5313(2) 0.8631(2) -0.03025(19) 0.0331(6) Uani 1 1 d . . . . .
H44A H 0.611264 0.893253 -0.007095 0.050 Uiso 1 1 calc R U . . .
H44B H 0.482855 0.912198 -0.041525 0.050 Uiso 1 1 calc R U . . .
H44C H 0.519670 0.810000 -0.084045 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2537(3) 0.2459(2) 0.1676(2) 0.0387(7) Uani 1 1 d . . . . .
H26A H 0.280766 0.225093 0.218723 0.058 Uiso 1 1 calc R U . . .
H26B H 0.293759 0.217496 0.126469 0.058 Uiso 1 1 calc R U . . .
H26C H 0.171750 0.223776 0.140728 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0312(2) 0.7362(2) 0.4491(2) 0.0331(6) Uani 1 1 d . . . . .
H23A H 0.028920 0.686598 0.477696 0.050 Uiso 1 1 calc R U . . .
H23B H -0.043556 0.731106 0.407296 0.050 Uiso 1 1 calc R U . . .
H23C H 0.050867 0.801202 0.492142 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3786(3) 0.7981(2) 0.71031(19) 0.0367(7) Uani 1 1 d . . . . .
H19A H 0.366616 0.741183 0.728654 0.055 Uiso 1 1 calc R U . . .
H19B H 0.322675 0.841419 0.721608 0.055 Uiso 1 1 calc R U . . .
H19C H 0.455521 0.833367 0.742445 0.055 Uiso 1 1 calc R U . . .
C53 C 0.3835(3) 1.0168(2) 0.3781(2) 0.0422(8) Uani 1 1 d . . . . .
H53A H 0.324308 1.043997 0.402801 0.051 Uiso 0.7 1 calc R U P E 1
H53B H 0.457185 1.059438 0.411244 0.051 Uiso 0.7 1 calc R U P E 1
H53C H 0.452757 1.046576 0.371323 0.051 Uiso 0.3 1 calc R U P F 2
H53D H 0.368229 1.059327 0.429550 0.051 Uiso 0.3 1 calc R U P F 2
C48 C 0.6377(3) 0.5012(3) 0.1144(2) 0.0469(8) Uani 1 1 d . . . . .
H48A H 0.680889 0.553798 0.104242 0.056 Uiso 0.75 1 calc R U P G 1
H48B H 0.631687 0.438794 0.068832 0.056 Uiso 0.75 1 calc R U P G 1
H48C H 0.635608 0.429495 0.094685 0.056 Uiso 0.25 1 calc R U P H 2
H48D H 0.659268 0.527811 0.072707 0.056 Uiso 0.25 1 calc R U P H 2
C42 C 0.1145(3) 0.7342(3) -0.1947(2) 0.0537(10) Uani 1 1 d . . . . .
H42A H 0.059962 0.779387 -0.184708 0.081 Uiso 1 1 calc R U . . .
H42B H 0.073147 0.668957 -0.229799 0.081 Uiso 1 1 calc R U . . .
H42C H 0.161423 0.756919 -0.224999 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6925(4) 0.4934(4) 0.2042(3) 0.0420(11) Uani 0.75 1 d . . P I 1
H49A H 0.670150 0.427592 0.206311 0.050 Uiso 0.75 1 calc R U P I 1
H49B H 0.776482 0.506900 0.221132 0.050 Uiso 0.75 1 calc R U P I 1
C52 C 0.3536(4) 1.0101(3) 0.2871(3) 0.0357(10) Uani 0.68 1 d . . P J 1
H52A H 0.422644 1.021622 0.270883 0.043 Uiso 0.68 1 calc R U P J 1
H52B H 0.303014 1.058234 0.274465 0.043 Uiso 0.68 1 calc R U P J 1
C55 C -0.1378(9) 0.9893(9) 0.1052(8) 0.101(3) Uani 0.5 1 d D U P K -1
H55A H -0.099668 1.025934 0.166076 0.152 Uiso 0.5 1 calc R U P K -1
H55B H -0.155025 0.920057 0.098881 0.152 Uiso 0.5 1 calc R U P K -1
H55C H -0.208733 1.014440 0.084747 0.152 Uiso 0.5 1 calc R U P K -1
C56 C -0.0608(12) 1.0006(11) 0.0529(10) 0.077(3) Uani 0.5 1 d D U P K -1
C57 C -0.0835(14) 1.0595(14) 0.0011(12) 0.070(3) Uani 0.5 1 d D U P K -1
H57 H -0.146495 1.094336 -0.000524 0.084 Uiso 0.5 1 calc R U P K -1
C58 C -0.0148(19) 1.0678(19) -0.0481(16) 0.094(5) Uani 0.5 1 d D U P K -1
H58 H -0.032257 1.107602 -0.084326 0.112 Uiso 0.5 1 calc R U P K -1
C59 C 0.0788(18) 1.0198(17) -0.0462(15) 0.115(6) Uani 0.5 1 d D U P K -1
H59 H 0.124759 1.025284 -0.081236 0.138 Uiso 0.5 1 calc R U P K -1
C60 C 0.1038(19) 0.9638(17) 0.0079(17) 0.117(7) Uani 0.5 1 d D U P K -1
H60 H 0.169667 0.932282 0.012509 0.140 Uiso 0.5 1 calc R U P K -1
C61 C 0.0331(16) 0.9535(18) 0.0554(17) 0.095(6) Uani 0.5 1 d D U P K -1
H61 H 0.049649 0.912776 0.090879 0.115 Uiso 0.5 1 calc R U P K -1
C52A C 0.2696(9) 0.9920(7) 0.2878(6) 0.035(2) Uani 0.32 1 d . . P J 2
H52C H 0.196852 0.983872 0.300203 0.042 Uiso 0.32 1 calc R U P J 2
H52D H 0.268888 1.043259 0.259837 0.042 Uiso 0.32 1 calc R U P J 2
C65 C 0.0051(8) 0.4506(7) 0.4376(5) 0.050(2) Uani 0.5 1 d D U P L -1
H65 H 0.025952 0.404160 0.394453 0.061 Uiso 0.5 1 calc R U P L -1
C66 C 0.0876(6) 0.5064(5) 0.5130(5) 0.0435(17) Uani 0.5 1 d D U P L -1
H66 H 0.165928 0.501970 0.520317 0.052 Uiso 0.5 1 calc R U P L -1
C67 C 0.0545(8) 0.5682(6) 0.5770(5) 0.045(2) Uani 0.5 1 d D U P L -1
H67 H 0.110933 0.602914 0.630039 0.054 Uiso 0.5 1 calc R U P L -1
C68 C -0.0558(7) 0.5819(6) 0.5677(5) 0.0518(18) Uani 0.5 1 d D U P L -1
H68 H -0.077697 0.625436 0.612034 0.062 Uiso 0.5 1 calc R U P L -1
C63 C -0.1314(8) 0.5299(6) 0.4918(5) 0.0593(18) Uani 0.5 1 d D U P L -1
C64 C -0.1059(7) 0.4627(6) 0.4257(6) 0.0548(19) Uani 0.5 1 d D U P L -1
H64 H -0.163748 0.426370 0.373949 0.066 Uiso 0.5 1 calc R U P L -1
C62 C -0.2207(7) 0.5098(6) 0.4725(5) 0.0583(18) Uani 0.5 1 d D U P L -1
H62A H -0.240416 0.482061 0.513586 0.087 Uiso 0.5 1 calc R U P L -1
H62B H -0.246305 0.461216 0.415010 0.087 Uiso 0.5 1 calc R U P L -1
H62C H -0.258071 0.567631 0.471122 0.087 Uiso 0.5 1 calc R U P L -1
C49A C 0.7206(10) 0.5431(11) 0.1988(9) 0.033(3) Uani 0.25 1 d . . P I 2
H49C H 0.767921 0.602119 0.201741 0.040 Uiso 0.25 1 calc R U P I 2
H49D H 0.770958 0.495388 0.213029 0.040 Uiso 0.25 1 calc R U P I 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
Y1 O2 2.109(2) . ?
Y1 O1 2.4105(18) . ?
Y1 O4 2.1091(18) . ?
Y1 O3 2.1983(19) . ?
Y1 O5 2.3728(19) . ?
Y1 O6 2.3872(18) . ?
O2 C10 1.333(3) . ?
O1 H1 0.845(9) . ?
O1 C18 1.392(3) . ?
O4 C41 1.340(3) . ?
O3 C33 1.354(3) . ?
O5 C47 1.455(3) . ?
O5 C50 1.460(3) . ?
O6 C51 1.456(3) . ?
O6 C54 1.462(3) . ?
C17 C20 1.549(3) . ?
C17 C18 1.412(4) . ?
C17 C16 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C6 C5 1.409(3) . ?
C20 C22 1.535(4) . ?
C20 C21 1.544(4) . ?
C20 C23 1.534(4) . ?
C7 C8 1.382(4) . ?
C7 C11 1.514(4) . ?
C18 C13 1.404(3) . ?
C5 C4 1.532(4) . ?
C5 C10 1.421(4) . ?
C36 C37 1.387(4) . ?
C36 C35 1.511(4) . ?
C36 C41 1.414(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.540(3) . ?
C13 C14 1.379(4) . ?
C13 C12 1.526(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.399(4) . ?
C28 C29 1.394(4) . ?
C28 C27 1.543(4) . ?
C28 C33 1.419(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.404(4) . ?
C39 C38 1.390(4) . ?
C40 C41 1.415(4) . ?
C40 C43 1.532(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.534(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C4 C1 1.530(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.502(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C30 1.385(4) . ?
C27 C25 1.537(4) . ?
C27 C24 1.535(4) . ?
C27 C26 1.531(4) . ?
C32 C35 1.525(4) . ?
C32 C33 1.411(4) . ?
C10 C9 1.415(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C43 1.540(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.555(6) . ?
C51 C52A 1.397(9) . ?
C15 C19 1.501(4) . ?
C38 C42 1.512(4) . ?
C43 C46 1.533(4) . ?
C43 C44 1.541(4) . ?
C30 C34 1.502(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C49 1.500(5) . ?
C50 C49A 1.577(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.514(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 C12 1.510(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C52 1.464(6) . ?
C53 C52A 1.700(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.530(6) . ?
C48 C49A 1.445(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.511(15) . ?
C56 C57 1.380(9) . ?
C56 C61 1.375(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(10) . ?
C61 H61 0.9500 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.385(8) . ?
C65 C64 1.360(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.361(9) . ?
C68 H68 0.9500 . ?
C68 C63 1.340(8) . ?
C63 C64 1.386(9) . ?
C63 C62 1.059(10) . ?
C64 H64 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O1 86.59(7) . . ?
O2 Y1 O3 136.97(7) . . ?
O2 Y1 O5 80.86(7) . . ?
O2 Y1 O6 83.26(7) . . ?
O4 Y1 O2 119.00(7) . . ?
O4 Y1 O1 146.64(6) . . ?
O4 Y1 O3 101.23(7) . . ?
O4 Y1 O5 86.88(7) . . ?
O4 Y1 O6 84.49(7) . . ?
O3 Y1 O1 64.33(7) . . ?
O3 Y1 O5 87.12(7) . . ?
O3 Y1 O6 117.19(7) . . ?
O5 Y1 O1 120.16(6) . . ?
O5 Y1 O6 155.37(7) . . ?
O6 Y1 O1 77.31(7) . . ?
C10 O2 Y1 164.39(16) . . ?
Y1 O1 H1 98.1(11) . . ?
C18 O1 Y1 148.13(15) . . ?
C18 O1 H1 107.9(12) . . ?
C41 O4 Y1 153.61(16) . . ?
C33 O3 Y1 132.52(15) . . ?
C47 O5 Y1 122.99(14) . . ?
C47 O5 C50 108.97(19) . . ?
C50 O5 Y1 128.00(16) . . ?
C51 O6 Y1 128.32(17) . . ?
C51 O6 C54 108.2(2) . . ?
C54 O6 Y1 123.01(14) . . ?
C18 C17 C20 122.9(2) . . ?
C16 C17 C20 121.1(2) . . ?
C16 C17 C18 116.1(2) . . ?
C7 C6 H6 118.4 . . ?
C7 C6 C5 123.2(2) . . ?
C5 C6 H6 118.4 . . ?
C22 C20 C17 110.6(2) . . ?
C22 C20 C21 109.0(2) . . ?
C21 C20 C17 111.7(2) . . ?
C23 C20 C17 110.8(2) . . ?
C23 C20 C22 107.8(2) . . ?
C23 C20 C21 106.8(2) . . ?
C6 C7 C11 120.5(3) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C11 121.5(2) . . ?
O1 C18 C17 120.7(2) . . ?
O1 C18 C13 116.8(2) . . ?
C13 C18 C17 122.4(2) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 C10 117.2(2) . . ?
C10 C5 C4 121.7(2) . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 C41 120.3(2) . . ?
C41 C36 C35 120.6(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C18 C13 C12 122.3(2) . . ?
C14 C13 C18 118.1(2) . . ?
C14 C13 C12 119.5(2) . . ?
C17 C16 H16 118.3 . . ?
C17 C16 C15 123.5(2) . . ?
C15 C16 H16 118.3 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 C33 117.7(2) . . ?
C33 C28 C27 121.6(2) . . ?
C40 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.3(3) . . ?
C39 C40 C41 117.7(2) . . ?
C39 C40 C43 120.6(2) . . ?
C41 C40 C43 121.7(2) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(2) . . ?
C9 C8 H8 118.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C29 H29 118.4 . . ?
C30 C29 C28 123.1(3) . . ?
C30 C29 H29 118.4 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C5 C4 C3 110.2(2) . . ?
C5 C4 C2 112.3(2) . . ?
C2 C4 C3 107.0(2) . . ?
C1 C4 C5 110.9(2) . . ?
C1 C4 C3 109.6(2) . . ?
C1 C4 C2 106.6(2) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 H14 118.9 . . ?
O5 C47 H47A 110.8 . . ?
O5 C47 H47B 110.8 . . ?
O5 C47 C48 104.9(2) . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(3) . . ?
C25 C27 C28 109.8(2) . . ?
C24 C27 C28 110.5(2) . . ?
C24 C27 C25 109.4(3) . . ?
C26 C27 C28 112.5(2) . . ?
C26 C27 C25 106.9(2) . . ?
C26 C27 C24 107.6(2) . . ?
C31 C32 C35 118.7(2) . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 C35 121.6(2) . . ?
O2 C10 C5 121.3(2) . . ?
O2 C10 C9 118.5(2) . . ?
C9 C10 C5 120.2(2) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C36 C35 C32 115.5(2) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C32 C35 H35A 108.4 . . ?
C32 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
O4 C41 C36 118.6(2) . . ?
O4 C41 C40 122.1(2) . . ?
C36 C41 C40 119.3(2) . . ?
O6 C51 H51A 111.4 . . ?
O6 C51 H51B 111.4 . . ?
O6 C51 H51C 109.3 . . ?
O6 C51 H51D 109.3 . . ?
O6 C51 C52 101.6(3) . . ?
H51A C51 H51B 109.3 . . ?
H51C C51 H51D 107.9 . . ?
C52 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C52A C51 O6 111.8(4) . . ?
C52A C51 H51C 109.3 . . ?
C52A C51 H51D 109.3 . . ?
O3 C33 C28 121.5(2) . . ?
O3 C33 C32 119.0(2) . . ?
C32 C33 C28 119.5(2) . . ?
C16 C15 C19 120.9(3) . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 C19 121.5(2) . . ?
C39 C38 C42 121.2(3) . . ?
C37 C38 C39 117.8(2) . . ?
C37 C38 C42 121.0(3) . . ?
C40 C43 C45 110.7(2) . . ?
C40 C43 C46 109.8(2) . . ?
C40 C43 C44 112.2(2) . . ?
C45 C43 C44 106.5(2) . . ?
C46 C43 C45 109.8(2) . . ?
C46 C43 C44 107.7(2) . . ?
C29 C30 C34 121.2(3) . . ?
C31 C30 C29 117.7(3) . . ?
C31 C30 C34 121.1(3) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C50 H50A 110.5 . . ?
O5 C50 H50B 110.5 . . ?
O5 C50 H50C 111.4 . . ?
O5 C50 H50D 111.4 . . ?
O5 C50 C49 106.1(3) . . ?
O5 C50 C49A 101.9(5) . . ?
H50A C50 H50B 108.7 . . ?
H50C C50 H50D 109.3 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
C49A C50 H50C 111.4 . . ?
C49A C50 H50D 111.4 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C54 H54A 110.5 . . ?
O6 C54 H54B 110.5 . . ?
O6 C54 C53 106.1(2) . . ?
H54A C54 H54B 108.7 . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 C12 120.0(2) . . ?
C10 C9 C12 120.8(2) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C9 C12 C13 116.3(2) . . ?
C9 C12 H12A 108.2 . . ?
C9 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C24 H24A 109.5 . . ?
C27 C24 H24B 109.5 . . ?
C27 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C54 C53 H53A 110.5 . . ?
C54 C53 H53B 110.5 . . ?
C54 C53 H53C 112.0 . . ?
C54 C53 H53D 112.0 . . ?
C54 C53 C52A 98.8(4) . . ?
H53A C53 H53B 108.7 . . ?
H53C C53 H53D 109.7 . . ?
C52 C53 C54 106.3(3) . . ?
C52 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C52A C53 H53C 112.0 . . ?
C52A C53 H53D 112.0 . . ?
C47 C48 H48A 111.4 . . ?
C47 C48 H48B 111.4 . . ?
C47 C48 H48C 109.8 . . ?
C47 C48 H48D 109.8 . . ?
C47 C48 C49 101.7(3) . . ?
H48A C48 H48B 109.3 . . ?
H48C C48 H48D 108.2 . . ?
C49 C48 H48A 111.4 . . ?
C49 C48 H48B 111.4 . . ?
C49A C48 C47 109.5(5) . . ?
C49A C48 H48C 109.8 . . ?
C49A C48 H48D 109.8 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C49 C48 104.1(3) . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
C48 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 109.0 . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 C51 104.2(3) . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 120.2(9) . . ?
C61 C56 C55 121.6(9) . . ?
C61 C56 C57 118.3(9) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(10) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.7(11) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.9 . . ?
C58 C59 C60 118.3(11) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(11) . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 121.8(10) . . ?
C56 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C51 C52A C53 100.1(5) . . ?
C51 C52A H52C 111.8 . . ?
C51 C52A H52D 111.8 . . ?
C53 C52A H52C 111.8 . . ?
C53 C52A H52D 111.8 . . ?
H52C C52A H52D 109.5 . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(8) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 118.9(7) . . ?
C67 C66 H66 120.5 . . ?
C66 C67 H67 118.6 . . ?
C68 C67 C66 122.9(8) . . ?
C68 C67 H67 118.6 . . ?
C67 C68 H68 122.2 . . ?
C63 C68 C67 115.6(8) . . ?
C63 C68 H68 122.2 . . ?
C68 C63 C64 125.2(8) . . ?
C62 C63 C68 132.0(10) . . ?
C62 C63 C64 100.1(8) . . ?
C65 C64 C63 117.4(8) . . ?
C65 C64 H64 121.3 . . ?
C63 C64 H64 121.3 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C50 C49A H49C 110.9 . . ?
C50 C49A H49D 110.9 . . ?
C48 C49A C50 104.4(7) . . ?
C48 C49A H49C 110.9 . . ?
C48 C49A H49D 110.9 . . ?
H49C C49A H49D 108.9 . . ?

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
Y1 O2 C10 C5 169.1(5) . . . . ?
Y1 O2 C10 C9 -10.4(7) . . . . ?
Y1 O1 C18 C17 137.0(2) . . . . ?
Y1 O1 C18 C13 -40.8(4) . . . . ?
Y1 O4 C41 C36 -9.0(5) . . . . ?
Y1 O4 C41 C40 170.9(2) . . . . ?
Y1 O3 C33 C28 129.0(2) . . . . ?
Y1 O3 C33 C32 -51.5(3) . . . . ?
Y1 O5 C47 C48 158.58(19) . . . . ?
Y1 O5 C50 C49 178.3(3) . . . . ?
Y1 O5 C50 C49A -150.1(6) . . . . ?
Y1 O6 C51 C52 -138.5(2) . . . . ?
Y1 O6 C51 C52A 179.0(5) . . . . ?
Y1 O6 C54 C53 154.07(17) . . . . ?
O2 C10 C9 C8 178.9(2) . . . . ?
O2 C10 C9 C12 0.7(3) . . . . ?
O1 C18 C13 C14 173.9(2) . . . . ?
O1 C18 C13 C12 -10.9(3) . . . . ?
O5 C47 C48 C49 36.2(4) . . . . ?
O5 C47 C48 C49A 4.0(8) . . . . ?
O5 C50 C49 C48 21.9(4) . . . . ?
O5 C50 C49A C48 -28.6(9) . . . . ?
O6 C51 C52 C53 -36.4(3) . . . . ?
O6 C51 C52A C53 28.6(7) . . . . ?
O6 C54 C53 C52 -5.7(3) . . . . ?
O6 C54 C53 C52A 33.0(4) . . . . ?
C17 C18 C13 C14 -3.8(4) . . . . ?
C17 C18 C13 C12 171.4(2) . . . . ?
C17 C16 C15 C14 -2.0(4) . . . . ?
C17 C16 C15 C19 -179.8(3) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C6 C5 C4 C3 -118.1(3) . . . . ?
C6 C5 C4 C2 1.2(3) . . . . ?
C6 C5 C4 C1 120.4(3) . . . . ?
C6 C5 C10 O2 -179.9(2) . . . . ?
C6 C5 C10 C9 -0.4(3) . . . . ?
C20 C17 C18 O1 5.2(4) . . . . ?
C20 C17 C18 C13 -177.2(2) . . . . ?
C20 C17 C16 C15 -179.9(2) . . . . ?
C7 C6 C5 C4 -178.9(2) . . . . ?
C7 C6 C5 C10 0.8(4) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C7 C8 C9 C12 179.6(2) . . . . ?
C18 C17 C20 C22 -68.7(3) . . . . ?
C18 C17 C20 C21 52.9(3) . . . . ?
C18 C17 C20 C23 171.8(2) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C18 C13 C14 C15 2.2(4) . . . . ?
C18 C13 C12 C9 113.2(3) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C7 C11 178.5(3) . . . . ?
C5 C10 C9 C8 -0.6(4) . . . . ?
C5 C10 C9 C12 -178.8(2) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C36 C37 C38 C42 -179.0(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C19 178.4(3) . . . . ?
C16 C17 C20 C22 111.8(3) . . . . ?
C16 C17 C20 C21 -126.7(3) . . . . ?
C16 C17 C20 C23 -7.8(3) . . . . ?
C16 C17 C18 O1 -175.2(2) . . . . ?
C16 C17 C18 C13 2.4(4) . . . . ?
C28 C29 C30 C31 -3.6(4) . . . . ?
C28 C29 C30 C34 178.2(3) . . . . ?
C39 C40 C41 O4 179.8(2) . . . . ?
C39 C40 C41 C36 -0.3(4) . . . . ?
C39 C40 C43 C45 -121.9(3) . . . . ?
C39 C40 C43 C46 116.7(3) . . . . ?
C39 C40 C43 C44 -3.1(3) . . . . ?
C40 C39 C38 C37 -0.4(5) . . . . ?
C40 C39 C38 C42 178.0(3) . . . . ?
C8 C9 C12 C13 90.8(3) . . . . ?
C29 C28 C27 C25 -123.7(3) . . . . ?
C29 C28 C27 C24 115.6(3) . . . . ?
C29 C28 C27 C26 -4.7(4) . . . . ?
C29 C28 C33 O3 -174.2(2) . . . . ?
C29 C28 C33 C32 6.2(4) . . . . ?
C37 C36 C35 C32 95.5(3) . . . . ?
C37 C36 C41 O4 179.3(2) . . . . ?
C37 C36 C41 C40 -0.6(4) . . . . ?
C4 C5 C10 O2 -0.2(4) . . . . ?
C4 C5 C10 C9 179.2(2) . . . . ?
C14 C13 C12 C9 -71.7(3) . . . . ?
C47 O5 C50 C49 0.8(4) . . . . ?
C47 O5 C50 C49A 32.3(6) . . . . ?
C47 C48 C49 C50 -35.5(4) . . . . ?
C47 C48 C49A C50 15.3(10) . . . . ?
C31 C32 C35 C36 -61.6(3) . . . . ?
C31 C32 C33 O3 173.8(2) . . . . ?
C31 C32 C33 C28 -6.6(4) . . . . ?
C27 C28 C29 C30 177.6(2) . . . . ?
C27 C28 C33 O3 7.1(4) . . . . ?
C27 C28 C33 C32 -172.4(2) . . . . ?
C32 C31 C30 C29 3.3(4) . . . . ?
C32 C31 C30 C34 -178.5(2) . . . . ?
C10 C5 C4 C3 62.2(3) . . . . ?
C10 C5 C4 C2 -178.5(2) . . . . ?
C10 C5 C4 C1 -59.3(3) . . . . ?
C10 C9 C12 C13 -91.0(3) . . . . ?
C35 C36 C37 C38 -178.8(3) . . . . ?
C35 C36 C41 O4 -0.9(4) . . . . ?
C35 C36 C41 C40 179.2(2) . . . . ?
C35 C32 C33 O3 -10.3(3) . . . . ?
C35 C32 C33 C28 169.2(2) . . . . ?
C41 C36 C37 C38 1.1(4) . . . . ?
C41 C36 C35 C32 -84.4(3) . . . . ?
C41 C40 C43 C45 59.8(3) . . . . ?
C41 C40 C43 C46 -61.6(3) . . . . ?
C41 C40 C43 C44 178.6(2) . . . . ?
C51 O6 C54 C53 -18.5(3) . . . . ?
C33 C28 C29 C30 -1.1(4) . . . . ?
C33 C28 C27 C25 55.0(3) . . . . ?
C33 C28 C27 C24 -65.8(3) . . . . ?
C33 C28 C27 C26 173.9(2) . . . . ?
C33 C32 C35 C36 122.5(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C38 C39 C40 C43 -177.5(3) . . . . ?
C43 C40 C41 O4 -1.9(4) . . . . ?
C43 C40 C41 C36 178.0(2) . . . . ?
C30 C31 C32 C35 -174.2(2) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C50 O5 C47 C48 -23.7(3) . . . . ?
C54 O6 C51 C52 33.6(3) . . . . ?
C54 O6 C51 C52A -9.0(6) . . . . ?
C54 C53 C52 C51 25.7(4) . . . . ?
C54 C53 C52A C51 -37.2(6) . . . . ?
C11 C7 C8 C9 -179.6(3) . . . . ?
C12 C13 C14 C15 -173.1(2) . . . . ?
C55 C56 C57 C58 -178.4(15) . . . . ?
C55 C56 C61 C60 -179.8(17) . . . . ?
C56 C57 C58 C59 -1(3) . . . . ?
C57 C56 C61 C60 0(3) . . . . ?
C57 C58 C59 C60 -1(3) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C60 C61 C56 -2(3) . . . . ?
C61 C56 C57 C58 1.8(17) . . . . ?
C65 C66 C67 C68 -4.3(11) . . . . ?
C66 C65 C64 C63 -1.5(10) . . . . ?
C66 C67 C68 C63 0.8(11) . . . . ?
C67 C68 C63 C64 2.5(11) . . . . ?
C67 C68 C63 C62 160.0(10) . . . . ?
C68 C63 C64 C65 -2.2(11) . . . . ?
C64 C65 C66 C67 4.5(10) . . . . ?
C62 C63 C64 C65 -165.4(8) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_1b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.917 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT911_1b                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        816 Report
RESPONSE: Incomplete coverage of diffraction pattern for phi scans.
;
