# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_LS1_0m
_database_code_depnum_ccdc_archive 'CCDC 2181381'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H81 O3 Y3'
_chemical_formula_weight         948.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.5260(9)
_cell_length_b                   19.1070(14)
_cell_length_c                   18.9963(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.1920(10)
_cell_angle_gamma                90
_cell_volume                     4543.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.270
_cell_measurement_theta_max      29.63

_exptl_crystal_description       plate
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   0.4892
_exptl_transmission_factor_max   0.7290
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    3.837
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103801
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13876
_reflns_number_gt                10261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;


_vrf_PLAT305_mo_LS1_0m           
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)    H1 Check 
RESPONSE: H1 is a mu3 bridging ligand and therefore the bond is
          longer than the sum of the covalent radii.
;


_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+3.6815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13876
_refine_ls_number_parameters     542
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.27601(19) 0.73299(13) 0.51528(11) 0.0233(5) Uani 1 1 d . . . . .
C2 C 0.19812(19) 0.77950(12) 0.53899(12) 0.0217(4) Uani 1 1 d . . . . .
C3 C 0.11407(17) 0.73958(11) 0.56665(11) 0.0186(4) Uani 1 1 d . . . . .
C4 C 0.14087(17) 0.66760(11) 0.55986(11) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.24161(18) 0.66416(12) 0.52757(11) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.3727(2) 0.75294(17) 0.47492(14) 0.0377(7) Uani 1 1 d . . . . .
H6A H 0.3538 0.7535 0.4244 0.057 Uiso 1 1 calc R U . . .
H6B H 0.4297 0.7187 0.4843 0.057 Uiso 1 1 calc R U . . .
H6C H 0.3973 0.7995 0.4898 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1960(2) 0.85754(13) 0.52712(14) 0.0334(6) Uani 1 1 d . . . . .
H7A H 0.1707 0.8674 0.4787 0.050 Uiso 1 1 calc R U . . .
H7B H 0.2681 0.8766 0.5349 0.050 Uiso 1 1 calc R U . . .
H7C H 0.1478 0.8794 0.5601 0.050 Uiso 1 1 calc R U . . .
C8 C 0.01107(19) 0.76991(13) 0.59122(14) 0.0286(5) Uani 1 1 d . . . . .
H8A H -0.0255 0.7948 0.5522 0.043 Uiso 1 1 calc R U . . .
H8B H 0.0264 0.8026 0.6301 0.043 Uiso 1 1 calc R U . . .
H8C H -0.0348 0.7321 0.6074 0.043 Uiso 1 1 calc R U . . .
C9 C 0.07153(19) 0.60576(12) 0.57490(13) 0.0264(5) Uani 1 1 d . . . . .
H9A H 0.0532 0.5812 0.5308 0.040 Uiso 1 1 calc R U . . .
H9B H 0.0060 0.6218 0.5964 0.040 Uiso 1 1 calc R U . . .
H9C H 0.1101 0.5739 0.6073 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2985(2) 0.59908(14) 0.50529(13) 0.0310(6) Uani 1 1 d . . . . .
H10A H 0.3053 0.5995 0.4541 0.047 Uiso 1 1 calc R U . . .
H10B H 0.2576 0.5578 0.5188 0.047 Uiso 1 1 calc R U . . .
H10C H 0.3697 0.5975 0.5284 0.047 Uiso 1 1 calc R U . . .
C11 C 0.66199(19) 0.85573(12) 0.67172(16) 0.0316(6) Uani 1 1 d . . . . .
C12 C 0.68759(19) 0.86431(13) 0.74427(16) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.6192(2) 0.91470(12) 0.77151(14) 0.0290(6) Uani 1 1 d . . . . .
C14 C 0.55017(18) 0.93790(11) 0.71550(12) 0.0210(4) Uani 1 1 d . . . . .
C15 C 0.57517(18) 0.90133(11) 0.65356(13) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.7220(3) 0.81330(16) 0.6200(2) 0.0548(10) Uani 1 1 d . . . . .
H16A H 0.6725 0.7964 0.5826 0.082 Uiso 1 1 calc R U . . .
H16B H 0.7558 0.7733 0.6442 0.082 Uiso 1 1 calc R U . . .
H16C H 0.7771 0.8424 0.5994 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7835(2) 0.83489(17) 0.7848(2) 0.0576(10) Uani 1 1 d . . . . .
H17A H 0.8143 0.7966 0.7579 0.086 Uiso 1 1 calc R U . . .
H17B H 0.7613 0.8171 0.8304 0.086 Uiso 1 1 calc R U . . .
H17C H 0.8369 0.8718 0.7925 0.086 Uiso 1 1 calc R U . . .
C18 C 0.6296(3) 0.94343(16) 0.84571(15) 0.0495(9) Uani 1 1 d . . . . .
H18A H 0.7002 0.9647 0.8534 0.074 Uiso 1 1 calc R U . . .
H18B H 0.6208 0.9053 0.8795 0.074 Uiso 1 1 calc R U . . .
H18C H 0.5743 0.9789 0.8523 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4750(2) 0.99887(12) 0.71778(15) 0.0311(6) Uani 1 1 d . . . . .
H19A H 0.5018 1.0371 0.6889 0.047 Uiso 1 1 calc R U . . .
H19B H 0.4698 1.0148 0.7666 0.047 Uiso 1 1 calc R U . . .
H19C H 0.4042 0.9845 0.6993 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5303(2) 0.91639(15) 0.58111(13) 0.0353(6) Uani 1 1 d . . . . .
H20A H 0.5731 0.9528 0.5593 0.053 Uiso 1 1 calc R U . . .
H20B H 0.4563 0.9325 0.5839 0.053 Uiso 1 1 calc R U . . .
H20C H 0.5321 0.8737 0.5526 0.053 Uiso 1 1 calc R U . . .
C21 C 0.61040(17) 0.55425(11) 0.65356(11) 0.0165(4) Uani 1 1 d . . . . .
C22 C 0.53680(17) 0.50531(10) 0.67975(11) 0.0173(4) Uani 1 1 d . . . . .
C23 C 0.56123(17) 0.49667(11) 0.75301(11) 0.0180(4) Uani 1 1 d . . . . .
C24 C 0.64996(17) 0.53970(11) 0.77159(12) 0.0186(4) Uani 1 1 d . . . . .
C25 C 0.67957(16) 0.57551(11) 0.70992(12) 0.0173(4) Uani 1 1 d . . . . .
C26 C 0.6232(2) 0.57291(12) 0.57741(12) 0.0261(5) Uani 1 1 d . . . . .
H26A H 0.6799 0.5442 0.5581 0.039 Uiso 1 1 calc R U . . .
H26B H 0.6422 0.6225 0.5737 0.039 Uiso 1 1 calc R U . . .
H26C H 0.5559 0.5642 0.5509 0.039 Uiso 1 1 calc R U . . .
C27 C 0.45953(19) 0.46157(12) 0.63610(13) 0.0256(5) Uani 1 1 d . . . . .
H27A H 0.4343 0.4883 0.5947 0.038 Uiso 1 1 calc R U . . .
H27B H 0.3986 0.4489 0.6643 0.038 Uiso 1 1 calc R U . . .
H27C H 0.4954 0.4189 0.6208 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5076(2) 0.44465(12) 0.79986(13) 0.0283(5) Uani 1 1 d . . . . .
H28A H 0.4305 0.4535 0.7986 0.043 Uiso 1 1 calc R U . . .
H28B H 0.5364 0.4496 0.8483 0.043 Uiso 1 1 calc R U . . .
H28C H 0.5211 0.3971 0.7831 0.043 Uiso 1 1 calc R U . . .
C29 C 0.71457(19) 0.53902(13) 0.83996(12) 0.0261(5) Uani 1 1 d . . . . .
H29A H 0.7790 0.5107 0.8346 0.039 Uiso 1 1 calc R U . . .
H29B H 0.6717 0.5190 0.8771 0.039 Uiso 1 1 calc R U . . .
H29C H 0.7351 0.5870 0.8527 0.039 Uiso 1 1 calc R U . . .
C30 C 0.77708(18) 0.62058(12) 0.70339(14) 0.0273(5) Uani 1 1 d . . . . .
H30A H 0.8385 0.5911 0.6931 0.041 Uiso 1 1 calc R U . . .
H30B H 0.7915 0.6457 0.7477 0.041 Uiso 1 1 calc R U . . .
H30C H 0.7648 0.6544 0.6651 0.041 Uiso 1 1 calc R U . . .
C31 C 0.30922(18) 0.84826(11) 0.68752(12) 0.0161(4) Uani 1 1 d . . . . .
C32 C 0.59623(17) 0.71577(12) 0.81619(12) 0.0175(4) Uani 1 1 d . . . . .
C33 C 0.29956(17) 0.58862(11) 0.69376(11) 0.0150(4) Uani 1 1 d . . . . .
C34 C 0.47974(17) 0.71537(11) 0.64684(11) 0.0151(4) Uani 1 1 d D . . . .
C100 C 0.1544(2) 0.77549(12) 0.80321(13) 0.0259(5) Uani 1 1 d . . . . .
H10D H 0.1458 0.8246 0.7874 0.031 Uiso 1 1 calc R U . . .
H10E H 0.2259 0.7702 0.8267 0.031 Uiso 1 1 calc R U . . .
C101 C 0.0681(2) 0.75641(16) 0.85333(16) 0.0432(8) Uani 1 1 d . . . . .
H10F H 0.0984 0.7514 0.9020 0.052 Uiso 1 1 calc R U . . .
H10G H 0.0118 0.7928 0.8530 0.052 Uiso 1 1 calc R U . . .
C102 C 0.0237(2) 0.68827(15) 0.82703(15) 0.0352(6) Uani 1 1 d . . . . .
H10H H 0.0593 0.6485 0.8516 0.042 Uiso 1 1 calc R U . . .
H10I H -0.0541 0.6856 0.8341 0.042 Uiso 1 1 calc R U . . .
C103 C 0.0462(2) 0.68780(15) 0.75069(14) 0.0336(6) Uani 1 1 d . . . . .
H10J H 0.0562 0.6393 0.7339 0.040 Uiso 1 1 calc R U . . .
H10K H -0.0137 0.7093 0.7229 0.040 Uiso 1 1 calc R U . . .
C200 C 0.4180(2) 0.79656(13) 0.91531(13) 0.0286(5) Uani 1 1 d . . . . .
H20D H 0.4884 0.7983 0.9408 0.034 Uiso 1 1 calc R U . . .
H20E H 0.4021 0.7474 0.9023 0.034 Uiso 1 1 calc R U . . .
C201 C 0.3316(2) 0.82592(15) 0.96058(13) 0.0338(6) Uani 1 1 d . . . . .
H20F H 0.3515 0.8212 1.0113 0.041 Uiso 1 1 calc R U . . .
H20G H 0.2625 0.8020 0.9507 0.041 Uiso 1 1 calc R U . . .
C202 C 0.3257(3) 0.90242(18) 0.93889(16) 0.0525(9) Uani 1 1 d . . . . .
H20H H 0.2515 0.9199 0.9407 0.063 Uiso 1 1 calc R U . . .
H20I H 0.3721 0.9314 0.9707 0.063 Uiso 1 1 calc R U . . .
C203 C 0.3620(3) 0.90527(14) 0.86794(17) 0.0479(8) Uani 1 1 d . . . . .
H20J H 0.4105 0.9457 0.8627 0.058 Uiso 1 1 calc R U . . .
H20K H 0.3003 0.9112 0.8344 0.058 Uiso 1 1 calc R U . . .
C300 C 0.4581(2) 0.58598(13) 0.92211(12) 0.0267(5) Uani 1 1 d . . . . .
H30D H 0.4884 0.6307 0.9399 0.032 Uiso 1 1 calc R U . . .
H30E H 0.5167 0.5515 0.9189 0.032 Uiso 1 1 calc R U . . .
C301 C 0.3743(2) 0.55955(15) 0.97019(13) 0.0359(6) Uani 1 1 d . . . . .
H30F H 0.3915 0.5717 1.0200 0.043 Uiso 0.825(11) 1 calc R U P A 1
H30G H 0.3643 0.5083 0.9658 0.043 Uiso 0.825(11) 1 calc R U P A 1
H30H H 0.3954 0.5133 0.9896 0.043 Uiso 0.175(11) 1 calc R U P A 2
H30I H 0.3662 0.5924 1.0099 0.043 Uiso 0.175(11) 1 calc R U P A 2
C303 C 0.2908(2) 0.59690(18) 0.86341(14) 0.0395(7) Uani 1 1 d . . . . .
H30J H 0.2572 0.5541 0.8432 0.047 Uiso 0.825(11) 1 calc R U P A 1
H30K H 0.2580 0.6382 0.8397 0.047 Uiso 0.825(11) 1 calc R U P A 1
H30L H 0.2523 0.5765 0.8218 0.047 Uiso 0.175(11) 1 calc R U P A 2
H30M H 0.2655 0.6455 0.8699 0.047 Uiso 0.175(11) 1 calc R U P A 2
H1 H 0.3666(19) 0.7167(12) 0.7629(13) 0.019(6) Uiso 1 1 d . . . . .
H31A H 0.234(2) 0.8441(15) 0.6785(14) 0.036(8) Uiso 1 1 d . . . . .
H31B H 0.327(2) 0.8773(15) 0.6497(16) 0.038(8) Uiso 1 1 d . . . . .
H31C H 0.316(2) 0.8731(15) 0.7274(15) 0.033(8) Uiso 1 1 d . . . . .
H32A H 0.602(2) 0.7576(16) 0.8404(15) 0.033(8) Uiso 1 1 d . . . . .
H32B H 0.583(2) 0.6798(17) 0.8458(17) 0.048(9) Uiso 1 1 d . . . . .
H32C H 0.672(2) 0.7075(12) 0.8067(13) 0.018(6) Uiso 1 1 d . . . . .
H33A H 0.317(2) 0.5530(15) 0.7221(15) 0.032(8) Uiso 1 1 d . . . . .
H33B H 0.231(2) 0.5968(14) 0.7054(14) 0.027(7) Uiso 1 1 d . . . . .
H33C H 0.2919(19) 0.5626(13) 0.6493(14) 0.024(7) Uiso 1 1 d . . . . .
H34A H 0.500(3) 0.7517(18) 0.618(2) 0.104(15) Uiso 1 1 d D . . . .
H34B H 0.497(4) 0.679(2) 0.617(2) 0.133(19) Uiso 1 1 d D . . . .
O1 O 0.14300(12) 0.72803(8) 0.74360(8) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.41801(13) 0.84062(8) 0.85285(8) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.40503(12) 0.59593(8) 0.85399(8) 0.0196(3) Uani 1 1 d . . . . .
Y1 Y 0.28550(2) 0.71791(2) 0.65694(2) 0.01296(4) Uani 1 1 d . . . . .
Y2 Y 0.49095(2) 0.80374(2) 0.73825(2) 0.01397(5) Uani 1 1 d . . . . .
Y3 Y 0.48633(2) 0.62934(2) 0.74013(2) 0.01224(5) Uani 1 1 d . . . . .
C302 C 0.2756(3) 0.6001(3) 0.94082(17) 0.0381(13) Uani 0.825(11) 1 d . . P A 1
H30N H 0.2082 0.5770 0.9536 0.046 Uiso 0.825(11) 1 calc R U P A 1
H30O H 0.2756 0.6491 0.9580 0.046 Uiso 0.825(11) 1 calc R U P A 1
C30A C 0.2718(13) 0.5536(12) 0.9286(10) 0.037(5) Uani 0.175(11) 1 d . . P A 2
H30P H 0.2117 0.5726 0.9551 0.044 Uiso 0.175(11) 1 calc R U P A 2
H30Q H 0.2562 0.5042 0.9161 0.044 Uiso 0.175(11) 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
C1 C5 1.406(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.507(3) . ?
C1 Y1 2.705(2) . ?
C2 C3 1.417(3) . ?
C2 C7 1.508(3) . ?
C2 Y1 2.723(2) . ?
C3 C4 1.423(3) . ?
C3 C8 1.505(3) . ?
C3 Y1 2.728(2) . ?
C4 C5 1.426(3) . ?
C4 C9 1.500(3) . ?
C4 Y1 2.711(2) . ?
C5 C10 1.502(3) . ?
C5 Y1 2.700(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.412(4) . ?
C11 C15 1.426(3) . ?
C11 C16 1.498(4) . ?
C11 Y2 2.717(2) . ?
C12 C13 1.401(4) . ?
C12 C17 1.510(4) . ?
C12 Y2 2.720(2) . ?
C13 C14 1.416(3) . ?
C13 C18 1.514(4) . ?
C13 Y2 2.720(2) . ?
C14 C15 1.414(3) . ?
C14 C19 1.500(3) . ?
C14 Y2 2.708(2) . ?
C15 C20 1.494(3) . ?
C15 Y2 2.703(2) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.411(3) . ?
C21 C22 1.417(3) . ?
C21 C26 1.504(3) . ?
C21 Y3 2.715(2) . ?
C22 C23 1.423(3) . ?
C22 C27 1.504(3) . ?
C22 Y3 2.718(2) . ?
C23 C24 1.416(3) . ?
C23 C28 1.509(3) . ?
C23 Y3 2.711(2) . ?
C24 C25 1.418(3) . ?
C24 C29 1.504(3) . ?
C24 Y3 2.720(2) . ?
C25 C30 1.503(3) . ?
C25 Y3 2.712(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Y1 2.572(2) . ?
C31 Y2 2.582(2) . ?
C31 H31A 0.96(3) . ?
C31 H31B 0.94(3) . ?
C31 H31C 0.90(3) . ?
C32 Y3 2.561(2) . ?
C32 Y2 2.570(2) . ?
C32 H32A 0.92(3) . ?
C32 H32B 0.91(3) . ?
C32 H32C 0.99(3) . ?
C33 Y1 2.572(2) . ?
C33 Y3 2.588(2) . ?
C33 H33A 0.89(3) . ?
C33 H33B 0.90(3) . ?
C33 H33C 0.98(3) . ?
C34 Y3 2.416(2) . ?
C34 Y2 2.422(2) . ?
C34 Y1 2.448(2) . ?
C34 H34A 0.921(19) . ?
C34 H34B 0.922(19) . ?
C100 O1 1.454(3) . ?
C100 C101 1.512(3) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.495(4) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.488(4) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 O1 1.447(3) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C200 O2 1.455(3) . ?
C200 C201 1.516(4) . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
C201 C202 1.520(4) . ?
C201 H20F 0.9900 . ?
C201 H20G 0.9900 . ?
C202 C203 1.440(4) . ?
C202 H20H 0.9900 . ?
C202 H20I 0.9900 . ?
C203 O2 1.454(3) . ?
C203 H20J 0.9900 . ?
C203 H20K 0.9900 . ?
C300 O3 1.445(3) . ?
C300 C301 1.505(3) . ?
C300 H30D 0.9900 . ?
C300 H30E 0.9900 . ?
C301 C30A 1.485(19) . ?
C301 C302 1.545(5) . ?
C301 H30F 0.9900 . ?
C301 H30G 0.9900 . ?
C301 H30H 0.9900 . ?
C301 H30I 0.9900 . ?
C303 O3 1.449(3) . ?
C303 C302 1.491(4) . ?
C303 C30A 1.516(16) . ?
C303 H30J 0.9900 . ?
C303 H30K 0.9900 . ?
C303 H30L 0.9900 . ?
C303 H30M 0.9900 . ?
O1 Y1 2.4816(15) . ?
O2 Y2 2.4945(15) . ?
O3 Y3 2.5082(15) . ?
Y1 H1 2.22(2) . ?
Y1 Y3 3.3741(3) . ?
Y1 Y2 3.3755(3) . ?
Y1 H1 2.22(2) . ?
Y1 H31A 2.53(3) . ?
Y1 H33B 2.59(3) . ?
Y2 H1 2.34(2) . ?
Y2 Y3 3.3330(4) . ?
Y2 H1 2.34(2) . ?
Y2 H31C 2.56(3) . ?
Y2 H32A 2.51(3) . ?
Y2 H34A 2.49(4) . ?
Y3 H1 2.29(2) . ?
Y3 H1 2.29(2) . ?
Y3 H32B 2.50(3) . ?
Y3 H33A 2.59(3) . ?
Y3 H34B 2.53(5) . ?
C302 H30N 0.9900 . ?
C302 H30O 0.9900 . ?
C30A H30P 0.9900 . ?
C30A H30Q 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
C5 C1 C2 108.5(2) . . ?
C5 C1 C6 125.3(2) . . ?
C2 C1 C6 125.7(2) . . ?
C5 C1 Y1 74.76(12) . . ?
C2 C1 Y1 75.72(13) . . ?
C6 C1 Y1 121.85(16) . . ?
C1 C2 C3 108.2(2) . . ?
C1 C2 C7 125.8(2) . . ?
C3 C2 C7 125.3(2) . . ?
C1 C2 Y1 74.25(12) . . ?
C3 C2 Y1 75.12(12) . . ?
C7 C2 Y1 123.68(15) . . ?
C2 C3 C4 107.78(19) . . ?
C2 C3 C8 124.5(2) . . ?
C4 C3 C8 127.5(2) . . ?
C2 C3 Y1 74.74(12) . . ?
C4 C3 Y1 74.19(12) . . ?
C8 C3 Y1 121.81(15) . . ?
C3 C4 C5 107.42(19) . . ?
C3 C4 C9 127.1(2) . . ?
C5 C4 C9 125.0(2) . . ?
C3 C4 Y1 75.49(12) . . ?
C5 C4 Y1 74.31(12) . . ?
C9 C4 Y1 121.75(14) . . ?
C1 C5 C4 108.07(19) . . ?
C1 C5 C10 125.2(2) . . ?
C4 C5 C10 126.6(2) . . ?
C1 C5 Y1 75.08(12) . . ?
C4 C5 Y1 75.15(12) . . ?
C10 C5 Y1 119.27(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.9(2) . . ?
C12 C11 C16 127.0(3) . . ?
C15 C11 C16 124.7(3) . . ?
C12 C11 Y2 75.06(14) . . ?
C15 C11 Y2 74.23(12) . . ?
C16 C11 Y2 122.12(17) . . ?
C13 C12 C11 108.7(2) . . ?
C13 C12 C17 123.6(3) . . ?
C11 C12 C17 126.9(3) . . ?
C13 C12 Y2 75.08(13) . . ?
C11 C12 Y2 74.82(13) . . ?
C17 C12 Y2 124.35(16) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C18 124.2(3) . . ?
C14 C13 C18 127.9(3) . . ?
C12 C13 Y2 75.08(13) . . ?
C14 C13 Y2 74.40(12) . . ?
C18 C13 Y2 121.85(17) . . ?
C15 C14 C13 108.8(2) . . ?
C15 C14 C19 124.6(2) . . ?
C13 C14 C19 126.0(2) . . ?
C15 C14 Y2 74.68(12) . . ?
C13 C14 Y2 75.35(12) . . ?
C19 C14 Y2 123.67(15) . . ?
C14 C15 C11 107.0(2) . . ?
C14 C15 C20 125.7(2) . . ?
C11 C15 C20 126.6(2) . . ?
C14 C15 Y2 75.03(12) . . ?
C11 C15 Y2 75.28(13) . . ?
C20 C15 Y2 122.64(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.22(18) . . ?
C25 C21 C26 125.2(2) . . ?
C22 C21 C26 126.1(2) . . ?
C25 C21 Y3 74.78(12) . . ?
C22 C21 Y3 74.98(11) . . ?
C26 C21 Y3 122.79(14) . . ?
C21 C22 C23 107.55(19) . . ?
C21 C22 C27 125.9(2) . . ?
C23 C22 C27 125.8(2) . . ?
C21 C22 Y3 74.79(11) . . ?
C23 C22 Y3 74.52(12) . . ?
C27 C22 Y3 124.20(14) . . ?
C24 C23 C22 108.28(18) . . ?
C24 C23 C28 126.7(2) . . ?
C22 C23 C28 124.7(2) . . ?
C24 C23 Y3 75.24(12) . . ?
C22 C23 Y3 75.08(11) . . ?
C28 C23 Y3 120.59(14) . . ?
C23 C24 C25 107.57(19) . . ?
C23 C24 C29 127.0(2) . . ?
C25 C24 C29 124.6(2) . . ?
C23 C24 Y3 74.52(12) . . ?
C25 C24 Y3 74.54(12) . . ?
C29 C24 Y3 124.84(14) . . ?
C21 C25 C24 108.39(18) . . ?
C21 C25 C30 125.4(2) . . ?
C24 C25 C30 125.7(2) . . ?
C21 C25 Y3 75.08(11) . . ?
C24 C25 Y3 75.19(12) . . ?
C30 C25 Y3 122.33(14) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Y1 C31 Y2 81.83(6) . . ?
Y1 C31 H31A 76.9(17) . . ?
Y2 C31 H31A 152.8(17) . . ?
Y1 C31 H31B 115.2(18) . . ?
Y2 C31 H31B 104.1(18) . . ?
H31A C31 H31B 100(2) . . ?
Y1 C31 H31C 135.3(18) . . ?
Y2 C31 H31C 78.8(18) . . ?
H31A C31 H31C 105(2) . . ?
H31B C31 H31C 108(2) . . ?
Y3 C32 Y2 81.01(6) . . ?
Y3 C32 H32A 150.5(17) . . ?
Y2 C32 H32A 75.6(17) . . ?
Y3 C32 H32B 76(2) . . ?
Y2 C32 H32B 139(2) . . ?
H32A C32 H32B 111(3) . . ?
Y3 C32 H32C 107.1(14) . . ?
Y2 C32 H32C 118.4(14) . . ?
H32A C32 H32C 100(2) . . ?
H32B C32 H32C 101(2) . . ?
Y1 C33 Y3 81.68(6) . . ?
Y1 C33 H33A 155.8(18) . . ?
Y3 C33 H33A 80.0(18) . . ?
Y1 C33 H33B 81.1(17) . . ?
Y3 C33 H33B 135.7(17) . . ?
H33A C33 H33B 101(2) . . ?
Y1 C33 H33C 104.4(15) . . ?
Y3 C33 H33C 120.2(15) . . ?
H33A C33 H33C 98(2) . . ?
H33B C33 H33C 104(2) . . ?
Y3 C34 Y2 87.08(7) . . ?
Y3 C34 Y1 87.83(7) . . ?
Y2 C34 Y1 87.74(7) . . ?
Y3 C34 H34A 160(3) . . ?
Y2 C34 H34A 83(3) . . ?
Y1 C34 H34A 109(3) . . ?
Y3 C34 H34B 86(3) . . ?
Y2 C34 H34B 162(3) . . ?
Y1 C34 H34B 109(3) . . ?
H34A C34 H34B 98(4) . . ?
O1 C100 C101 106.79(19) . . ?
O1 C100 H10D 110.4 . . ?
C101 C100 H10D 110.4 . . ?
O1 C100 H10E 110.4 . . ?
C101 C100 H10E 110.4 . . ?
H10D C100 H10E 108.6 . . ?
C102 C101 C100 105.4(2) . . ?
C102 C101 H10F 110.7 . . ?
C100 C101 H10F 110.7 . . ?
C102 C101 H10G 110.7 . . ?
C100 C101 H10G 110.7 . . ?
H10F C101 H10G 108.8 . . ?
C103 C102 C101 104.4(2) . . ?
C103 C102 H10H 110.9 . . ?
C101 C102 H10H 110.9 . . ?
C103 C102 H10I 110.9 . . ?
C101 C102 H10I 110.9 . . ?
H10H C102 H10I 108.9 . . ?
O1 C103 C102 106.2(2) . . ?
O1 C103 H10J 110.5 . . ?
C102 C103 H10J 110.5 . . ?
O1 C103 H10K 110.5 . . ?
C102 C103 H10K 110.5 . . ?
H10J C103 H10K 108.7 . . ?
O2 C200 C201 105.7(2) . . ?
O2 C200 H20D 110.6 . . ?
C201 C200 H20D 110.6 . . ?
O2 C200 H20E 110.6 . . ?
C201 C200 H20E 110.6 . . ?
H20D C200 H20E 108.7 . . ?
C200 C201 C202 103.3(2) . . ?
C200 C201 H20F 111.1 . . ?
C202 C201 H20F 111.1 . . ?
C200 C201 H20G 111.1 . . ?
C202 C201 H20G 111.1 . . ?
H20F C201 H20G 109.1 . . ?
C203 C202 C201 106.0(2) . . ?
C203 C202 H20H 110.5 . . ?
C201 C202 H20H 110.5 . . ?
C203 C202 H20I 110.5 . . ?
C201 C202 H20I 110.5 . . ?
H20H C202 H20I 108.7 . . ?
C202 C203 O2 108.9(2) . . ?
C202 C203 H20J 109.9 . . ?
O2 C203 H20J 109.9 . . ?
C202 C203 H20K 109.9 . . ?
O2 C203 H20K 109.9 . . ?
H20J C203 H20K 108.3 . . ?
O3 C300 C301 106.2(2) . . ?
O3 C300 H30D 110.5 . . ?
C301 C300 H30D 110.5 . . ?
O3 C300 H30E 110.5 . . ?
C301 C300 H30E 110.5 . . ?
H30D C300 H30E 108.7 . . ?
C30A C301 C300 108.2(6) . . ?
C300 C301 C302 100.4(2) . . ?
C300 C301 H30F 111.7 . . ?
C302 C301 H30F 111.7 . . ?
C300 C301 H30G 111.7 . . ?
C302 C301 H30G 111.7 . . ?
H30F C301 H30G 109.5 . . ?
C30A C301 H30H 110.1 . . ?
C300 C301 H30H 110.1 . . ?
C30A C301 H30I 110.1 . . ?
C300 C301 H30I 110.1 . . ?
H30H C301 H30I 108.4 . . ?
O3 C303 C302 106.7(2) . . ?
O3 C303 C30A 106.3(6) . . ?
O3 C303 H30J 110.4 . . ?
C302 C303 H30J 110.4 . . ?
O3 C303 H30K 110.4 . . ?
C302 C303 H30K 110.4 . . ?
H30J C303 H30K 108.6 . . ?
O3 C303 H30L 110.5 . . ?
C30A C303 H30L 110.5 . . ?
O3 C303 H30M 110.5 . . ?
C30A C303 H30M 110.5 . . ?
H30L C303 H30M 108.7 . . ?
C103 O1 C100 108.47(17) . . ?
C103 O1 Y1 130.33(13) . . ?
C100 O1 Y1 120.92(12) . . ?
C203 O2 C200 108.41(18) . . ?
C203 O2 Y2 127.40(15) . . ?
C200 O2 Y2 124.03(13) . . ?
C300 O3 C303 108.29(17) . . ?
C300 O3 Y3 128.15(13) . . ?
C303 O3 Y3 122.59(13) . . ?
H1 Y1 C34 69.4(6) . . ?
H1 Y1 O1 73.5(6) . . ?
C34 Y1 O1 142.72(6) . . ?
H1 Y1 C33 73.7(6) . . ?
C34 Y1 C33 86.81(7) . . ?
O1 Y1 C33 86.44(6) . . ?
H1 Y1 C31 76.2(6) . . ?
C34 Y1 C31 86.00(7) . . ?
O1 Y1 C31 81.63(6) . . ?
C33 Y1 C31 149.61(7) . . ?
H1 Y1 C5 153.0(6) . . ?
C34 Y1 C5 95.13(7) . . ?
O1 Y1 C5 120.45(6) . . ?
C33 Y1 C5 83.78(7) . . ?
C31 Y1 C5 126.26(7) . . ?
H1 Y1 C1 154.7(6) . . ?
C34 Y1 C1 85.99(7) . . ?
O1 Y1 C1 130.27(6) . . ?
C33 Y1 C1 111.90(7) . . ?
C31 Y1 C1 97.00(7) . . ?
C5 Y1 C1 30.16(7) . . ?
H1 Y1 C4 152.1(6) . . ?
C34 Y1 C4 125.44(7) . . ?
O1 Y1 C4 90.00(6) . . ?
C33 Y1 C4 83.19(7) . . ?
C31 Y1 C4 124.43(7) . . ?
C5 Y1 C4 30.54(7) . . ?
C1 Y1 C4 50.07(7) . . ?
H1 Y1 C2 155.0(6) . . ?
C34 Y1 C2 108.27(7) . . ?
O1 Y1 C2 103.62(6) . . ?
C33 Y1 C2 131.31(7) . . ?
C31 Y1 C2 78.85(7) . . ?
C5 Y1 C2 49.77(7) . . ?
C1 Y1 C2 30.03(7) . . ?
C4 Y1 C2 49.95(7) . . ?
H1 Y1 C3 153.3(6) . . ?
C34 Y1 C3 135.59(7) . . ?
O1 Y1 C3 80.58(6) . . ?
C33 Y1 C3 111.16(7) . . ?
C31 Y1 C3 94.38(7) . . ?
C5 Y1 C3 50.04(7) . . ?
C1 Y1 C3 49.81(7) . . ?
C4 Y1 C3 30.33(6) . . ?
C2 Y1 C3 30.14(7) . . ?
H1 Y1 Y3 42.5(6) . . ?
C34 Y1 Y3 45.69(5) . . ?
O1 Y1 Y3 105.71(4) . . ?
C33 Y1 Y3 49.37(5) . . ?
C31 Y1 Y3 107.59(5) . . ?
C5 Y1 Y3 110.96(5) . . ?
C1 Y1 Y3 121.54(5) . . ?
C4 Y1 Y3 127.41(5) . . ?
C2 Y1 Y3 150.58(5) . . ?
C3 Y1 Y3 157.73(5) . . ?
H1 Y1 Y2 43.6(6) . . ?
C34 Y1 Y2 45.81(5) . . ?
O1 Y1 Y2 102.34(4) . . ?
C33 Y1 Y2 107.41(5) . . ?
C31 Y1 Y2 49.21(5) . . ?
C5 Y1 Y2 136.57(5) . . ?
C1 Y1 Y2 114.03(5) . . ?
C4 Y1 Y2 164.02(5) . . ?
C2 Y1 Y2 116.23(5) . . ?
C3 Y1 Y2 141.43(5) . . ?
Y3 Y1 Y2 59.181(7) . . ?
H1 Y1 H1 0.0(13) . . ?
C34 Y1 H1 69.4(6) . . ?
O1 Y1 H1 73.5(6) . . ?
C33 Y1 H1 73.7(6) . . ?
C31 Y1 H1 76.2(6) . . ?
C5 Y1 H1 153.0(6) . . ?
C1 Y1 H1 154.7(6) . . ?
C4 Y1 H1 152.1(6) . . ?
C2 Y1 H1 155.0(6) . . ?
C3 Y1 H1 153.3(6) . . ?
Y3 Y1 H1 42.5(6) . . ?
Y2 Y1 H1 43.6(6) . . ?
H1 Y1 H31A 88.6(9) . . ?
C34 Y1 H31A 107.1(7) . . ?
O1 Y1 H31A 67.9(7) . . ?
C33 Y1 H31A 152.3(6) . . ?
C31 Y1 H31A 21.6(7) . . ?
C5 Y1 H31A 117.7(6) . . ?
C1 Y1 H31A 93.3(6) . . ?
C4 Y1 H31A 106.2(7) . . ?
C2 Y1 H31A 67.9(6) . . ?
C3 Y1 H31A 75.9(7) . . ?
Y3 Y1 H31A 126.3(7) . . ?
Y2 Y1 H31A 70.1(7) . . ?
H1 Y1 H31A 88.6(9) . . ?
H1 Y1 H33B 77.6(8) . . ?
C34 Y1 H33B 106.5(6) . . ?
O1 Y1 H33B 68.3(6) . . ?
C33 Y1 H33B 20.2(6) . . ?
C31 Y1 H33B 144.5(6) . . ?
C5 Y1 H33B 86.4(6) . . ?
C1 Y1 H33B 116.5(6) . . ?
C4 Y1 H33B 75.4(6) . . ?
C2 Y1 H33B 125.2(6) . . ?
C3 Y1 H33B 98.5(6) . . ?
Y3 Y1 H33B 65.6(6) . . ?
Y2 Y1 H33B 118.5(6) . . ?
H1 Y1 H33B 77.6(8) . . ?
H31A Y1 H33B 136.1(9) . . ?
H1 Y2 C34 68.1(6) . . ?
H1 Y2 O2 76.0(6) . . ?
C34 Y2 O2 144.04(6) . . ?
H1 Y2 C32 75.5(6) . . ?
C34 Y2 C32 88.36(7) . . ?
O2 Y2 C32 83.05(6) . . ?
H1 Y2 C31 74.0(6) . . ?
C34 Y2 C31 86.33(7) . . ?
O2 Y2 C31 83.43(6) . . ?
C32 Y2 C31 148.87(7) . . ?
H1 Y2 C15 152.6(6) . . ?
C34 Y2 C15 93.87(7) . . ?
O2 Y2 C15 119.26(6) . . ?
C32 Y2 C15 126.19(7) . . ?
C31 Y2 C15 84.79(7) . . ?
H1 Y2 C14 153.4(6) . . ?
C34 Y2 C14 123.66(7) . . ?
O2 Y2 C14 89.06(6) . . ?
C32 Y2 C14 124.98(7) . . ?
C31 Y2 C14 82.62(7) . . ?
C15 Y2 C14 30.29(7) . . ?
H1 Y2 C11 153.7(6) . . ?
C34 Y2 C11 86.93(8) . . ?
O2 Y2 C11 128.63(7) . . ?
C32 Y2 C11 96.35(8) . . ?
C31 Y2 C11 113.93(8) . . ?
C15 Y2 C11 30.50(7) . . ?
C14 Y2 C11 49.75(7) . . ?
H1 Y2 C12 154.6(6) . . ?
C34 Y2 C12 110.75(8) . . ?
O2 Y2 C12 101.80(8) . . ?
C32 Y2 C12 79.06(7) . . ?
C31 Y2 C12 131.27(7) . . ?
C15 Y2 C12 50.07(7) . . ?
C14 Y2 C12 49.51(7) . . ?
C11 Y2 C12 30.12(9) . . ?
H1 Y2 C13 154.2(6) . . ?
C34 Y2 C13 136.67(8) . . ?
O2 Y2 C13 79.04(7) . . ?
C32 Y2 C13 95.19(7) . . ?
C31 Y2 C13 109.54(7) . . ?
C15 Y2 C13 50.21(7) . . ?
C14 Y2 C13 30.25(7) . . ?
C11 Y2 C13 49.74(8) . . ?
C12 Y2 C13 29.84(8) . . ?
H1 Y2 Y3 43.5(6) . . ?
C34 Y2 Y3 46.38(5) . . ?
O2 Y2 Y3 105.43(4) . . ?
C32 Y2 Y3 49.37(5) . . ?
C31 Y2 Y3 108.54(5) . . ?
C15 Y2 Y3 134.70(5) . . ?
C14 Y2 Y3 162.39(5) . . ?
C11 Y2 Y3 112.64(5) . . ?
C12 Y2 Y3 116.17(5) . . ?
C13 Y2 Y3 141.92(5) . . ?
H1 Y2 Y1 40.9(6) . . ?
C34 Y2 Y1 46.45(5) . . ?
O2 Y2 Y1 103.79(4) . . ?
C32 Y2 Y1 108.13(5) . . ?
C31 Y2 Y1 48.96(5) . . ?
C15 Y2 Y1 111.77(5) . . ?
C14 Y2 Y1 126.56(5) . . ?
C11 Y2 Y1 124.45(7) . . ?
C12 Y2 Y1 154.07(7) . . ?
C13 Y2 Y1 156.67(5) . . ?
Y3 Y2 Y1 60.389(6) . . ?
H1 Y2 H1 0.0(9) . . ?
C34 Y2 H1 68.1(6) . . ?
O2 Y2 H1 76.0(6) . . ?
C32 Y2 H1 75.5(6) . . ?
C31 Y2 H1 74.0(6) . . ?
C15 Y2 H1 152.6(6) . . ?
C14 Y2 H1 153.4(6) . . ?
C11 Y2 H1 153.7(6) . . ?
C12 Y2 H1 154.6(6) . . ?
C13 Y2 H1 154.2(6) . . ?
Y3 Y2 H1 43.5(6) . . ?
Y1 Y2 H1 40.9(6) . . ?
H1 Y2 H31C 79.0(9) . . ?
C34 Y2 H31C 106.1(7) . . ?
O2 Y2 H31C 65.4(7) . . ?
C32 Y2 H31C 143.4(6) . . ?
C31 Y2 H31C 20.0(6) . . ?
C15 Y2 H31C 87.0(6) . . ?
C14 Y2 H31C 74.7(6) . . ?
C11 Y2 H31C 117.4(6) . . ?
C12 Y2 H31C 123.6(6) . . ?
C13 Y2 H31C 96.4(6) . . ?
Y3 Y2 H31C 120.2(6) . . ?
Y1 Y2 H31C 65.1(7) . . ?
H1 Y2 H31C 79.0(9) . . ?
H1 Y2 H32A 87.1(9) . . ?
C34 Y2 H32A 109.0(7) . . ?
O2 Y2 H32A 68.6(7) . . ?
C32 Y2 H32A 20.9(7) . . ?
C31 Y2 H32A 149.5(6) . . ?
C15 Y2 H32A 119.0(7) . . ?
C14 Y2 H32A 108.0(7) . . ?
C11 Y2 H32A 93.7(6) . . ?
C12 Y2 H32A 69.0(7) . . ?
C13 Y2 H32A 77.8(7) . . ?
Y3 Y2 H32A 69.5(7) . . ?
Y1 Y2 H32A 125.1(7) . . ?
H1 Y2 H32A 87.1(9) . . ?
H31C Y2 H32A 133.9(9) . . ?
H1 Y2 H34A 87.3(9) . . ?
C34 Y2 H34A 21.5(5) . . ?
O2 Y2 H34A 160.3(9) . . ?
C32 Y2 H34A 103.0(8) . . ?
C31 Y2 H34A 82.1(10) . . ?
C15 Y2 H34A 72.5(5) . . ?
C14 Y2 H34A 102.1(5) . . ?
C11 Y2 H34A 69.9(8) . . ?
C12 Y2 H34A 97.7(9) . . ?
C13 Y2 H34A 118.4(7) . . ?
Y3 Y2 H34A 67.2(6) . . ?
Y1 Y2 H34A 56.6(9) . . ?
H1 Y2 H34A 87.3(9) . . ?
H31C Y2 H34A 101.7(12) . . ?
H32A Y2 H34A 121.5(12) . . ?
H1 Y3 C34 68.9(6) . . ?
H1 Y3 O3 74.5(6) . . ?
C34 Y3 O3 143.33(6) . . ?
H1 Y3 C32 76.5(6) . . ?
C34 Y3 C32 88.72(7) . . ?
O3 Y3 C32 84.54(6) . . ?
H1 Y3 C33 72.2(6) . . ?
C34 Y3 C33 87.13(7) . . ?
O3 Y3 C33 79.95(6) . . ?
C32 Y3 C33 147.72(7) . . ?
H1 Y3 C23 152.8(6) . . ?
C34 Y3 C23 134.78(7) . . ?
O3 Y3 C23 80.48(6) . . ?
C32 Y3 C23 112.05(7) . . ?
C33 Y3 C23 93.14(7) . . ?
H1 Y3 C25 155.6(6) . . ?
C34 Y3 C25 96.23(7) . . ?
O3 Y3 C25 118.76(6) . . ?
C32 Y3 C25 84.21(7) . . ?
C33 Y3 C25 128.07(7) . . ?
C23 Y3 C25 49.89(6) . . ?
H1 Y3 C21 153.0(6) . . ?
C34 Y3 C21 85.39(7) . . ?
O3 Y3 C21 130.42(6) . . ?
C32 Y3 C21 112.00(7) . . ?
C33 Y3 C21 99.55(7) . . ?
C23 Y3 C21 49.94(6) . . ?
C25 Y3 C21 30.14(6) . . ?
H1 Y3 C22 151.3(6) . . ?
C34 Y3 C22 106.60(7) . . ?
O3 Y3 C22 104.51(6) . . ?
C32 Y3 C22 132.20(7) . . ?
C33 Y3 C22 79.40(7) . . ?
C23 Y3 C22 30.39(6) . . ?
C25 Y3 C22 49.91(6) . . ?
C21 Y3 C22 30.23(6) . . ?
H1 Y3 C24 155.3(6) . . ?
C34 Y3 C24 126.43(7) . . ?
O3 Y3 C24 88.72(6) . . ?
C32 Y3 C24 84.13(7) . . ?
C33 Y3 C24 123.32(7) . . ?
C23 Y3 C24 30.23(6) . . ?
C25 Y3 C24 30.27(6) . . ?
C21 Y3 C24 49.94(6) . . ?
C22 Y3 C24 50.07(6) . . ?
H1 Y3 Y2 44.5(6) . . ?
C34 Y3 Y2 46.54(5) . . ?
O3 Y3 Y2 105.75(4) . . ?
C32 Y3 Y2 49.62(5) . . ?
C33 Y3 Y2 108.23(5) . . ?
C23 Y3 Y2 158.40(5) . . ?
C25 Y3 Y2 111.16(4) . . ?
C21 Y3 Y2 120.74(4) . . ?
C22 Y3 Y2 149.64(5) . . ?
C24 Y3 Y2 128.22(5) . . ?
H1 Y3 Y1 40.8(6) . . ?
C34 Y3 Y1 46.48(5) . . ?
O3 Y3 Y1 102.21(4) . . ?
C32 Y3 Y1 108.42(5) . . ?
C33 Y3 Y1 48.95(5) . . ?
C23 Y3 Y1 139.51(5) . . ?
C25 Y3 Y1 138.30(5) . . ?
C21 Y3 Y1 114.52(5) . . ?
C22 Y3 Y1 114.89(5) . . ?
C24 Y3 Y1 163.90(5) . . ?
Y2 Y3 Y1 60.430(6) . . ?
H1 Y3 H1 0.0(9) . . ?
C34 Y3 H1 68.9(6) . . ?
O3 Y3 H1 74.5(6) . . ?
C32 Y3 H1 76.5(6) . . ?
C33 Y3 H1 72.2(6) . . ?
C23 Y3 H1 152.8(6) . . ?
C25 Y3 H1 155.6(6) . . ?
C21 Y3 H1 153.0(6) . . ?
C22 Y3 H1 151.3(6) . . ?
C24 Y3 H1 155.3(6) . . ?
Y2 Y3 H1 44.5(6) . . ?
Y1 Y3 H1 40.8(6) . . ?
H1 Y3 H32B 82.5(9) . . ?
C34 Y3 H32B 109.2(8) . . ?
O3 Y3 H32B 66.8(8) . . ?
C32 Y3 H32B 20.6(8) . . ?
C33 Y3 H32B 142.6(7) . . ?
C23 Y3 H32B 97.6(8) . . ?
C25 Y3 H32B 84.6(7) . . ?
C21 Y3 H32B 114.8(7) . . ?
C22 Y3 H32B 124.2(7) . . ?
C24 Y3 H32B 74.2(7) . . ?
Y2 Y3 H32B 67.3(8) . . ?
Y1 Y3 H32B 120.9(7) . . ?
H1 Y3 H32B 82.5(9) . . ?
H1 Y3 H33A 84.1(9) . . ?
C34 Y3 H33A 106.4(7) . . ?
O3 Y3 H33A 67.2(6) . . ?
C32 Y3 H33A 149.2(6) . . ?
C33 Y3 H33A 19.8(6) . . ?
C23 Y3 H33A 76.3(6) . . ?
C25 Y3 H33A 119.5(6) . . ?
C21 Y3 H33A 96.2(6) . . ?
C22 Y3 H33A 69.8(6) . . ?
C24 Y3 H33A 106.3(6) . . ?
Y2 Y3 H33A 125.2(6) . . ?
Y1 Y3 H33A 68.2(7) . . ?
H1 Y3 H33A 84.1(9) . . ?
H32B Y3 H33A 134.0(10) . . ?
H1 Y3 H34B 87.6(9) . . ?
C34 Y3 H34B 21.4(5) . . ?
O3 Y3 H34B 158.4(10) . . ?
C32 Y3 H34B 103.4(9) . . ?
C33 Y3 H34B 83.1(11) . . ?
C23 Y3 H34B 113.9(6) . . ?
C25 Y3 H34B 82.4(9) . . ?
C21 Y3 H34B 65.6(7) . . ?
C22 Y3 H34B 85.2(6) . . ?
C24 Y3 H34B 111.9(9) . . ?
Y2 Y3 H34B 67.2(6) . . ?
Y1 Y3 H34B 56.3(10) . . ?
H1 Y3 H34B 87.6(9) . . ?
H32B Y3 H34B 123.7(13) . . ?
H33A Y3 H34B 99.4(13) . . ?
C303 C302 C301 101.8(3) . . ?
C303 C302 H30N 111.4 . . ?
C301 C302 H30N 111.4 . . ?
C303 C302 H30O 111.4 . . ?
C301 C302 H30O 111.4 . . ?
H30N C302 H30O 109.3 . . ?
C301 C30A C303 103.5(10) . . ?
C301 C30A H30P 111.1 . . ?
C303 C30A H30P 111.1 . . ?
C301 C30A H30Q 111.1 . . ?
C303 C30A H30Q 111.1 . . ?
H30P C30A H30Q 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
C5 C1 C2 C3 0.2(2) . . . . ?
C6 C1 C2 C3 172.8(2) . . . . ?
Y1 C1 C2 C3 -68.05(15) . . . . ?
C5 C1 C2 C7 -171.3(2) . . . . ?
C6 C1 C2 C7 1.3(4) . . . . ?
Y1 C1 C2 C7 120.5(2) . . . . ?
C5 C1 C2 Y1 68.22(15) . . . . ?
C6 C1 C2 Y1 -119.2(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C7 C2 C3 C4 171.6(2) . . . . ?
Y1 C2 C3 C4 -67.41(15) . . . . ?
C1 C2 C3 C8 -174.2(2) . . . . ?
C7 C2 C3 C8 -2.6(4) . . . . ?
Y1 C2 C3 C8 118.4(2) . . . . ?
C1 C2 C3 Y1 67.46(15) . . . . ?
C7 C2 C3 Y1 -121.0(2) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C8 C3 C4 C5 173.7(2) . . . . ?
Y1 C3 C4 C5 -68.03(14) . . . . ?
C2 C3 C4 C9 -173.1(2) . . . . ?
C8 C3 C4 C9 0.8(4) . . . . ?
Y1 C3 C4 C9 119.1(2) . . . . ?
C2 C3 C4 Y1 67.78(15) . . . . ?
C8 C3 C4 Y1 -118.2(2) . . . . ?
C2 C1 C5 C4 -0.3(2) . . . . ?
C6 C1 C5 C4 -173.0(2) . . . . ?
Y1 C1 C5 C4 68.53(15) . . . . ?
C2 C1 C5 C10 175.6(2) . . . . ?
C6 C1 C5 C10 3.0(4) . . . . ?
Y1 C1 C5 C10 -115.5(2) . . . . ?
C2 C1 C5 Y1 -68.86(16) . . . . ?
C6 C1 C5 Y1 118.5(2) . . . . ?
C3 C4 C5 C1 0.4(2) . . . . ?
C9 C4 C5 C1 173.4(2) . . . . ?
Y1 C4 C5 C1 -68.49(15) . . . . ?
C3 C4 C5 C10 -175.5(2) . . . . ?
C9 C4 C5 C10 -2.4(4) . . . . ?
Y1 C4 C5 C10 115.7(2) . . . . ?
C3 C4 C5 Y1 68.84(14) . . . . ?
C9 C4 C5 Y1 -118.1(2) . . . . ?
C15 C11 C12 C13 -0.5(3) . . . . ?
C16 C11 C12 C13 172.7(2) . . . . ?
Y2 C11 C12 C13 -68.06(16) . . . . ?
C15 C11 C12 C17 -170.6(2) . . . . ?
C16 C11 C12 C17 2.6(4) . . . . ?
Y2 C11 C12 C17 121.8(2) . . . . ?
C15 C11 C12 Y2 67.54(15) . . . . ?
C16 C11 C12 Y2 -119.2(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C17 C12 C13 C14 170.5(2) . . . . ?
Y2 C12 C13 C14 -67.89(15) . . . . ?
C11 C12 C13 C18 -173.5(2) . . . . ?
C17 C12 C13 C18 -3.0(4) . . . . ?
Y2 C12 C13 C18 118.6(2) . . . . ?
C11 C12 C13 Y2 67.89(16) . . . . ?
C17 C12 C13 Y2 -121.6(2) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C18 C13 C14 C15 173.7(2) . . . . ?
Y2 C13 C14 C15 -67.82(15) . . . . ?
C12 C13 C14 C19 -170.4(2) . . . . ?
C18 C13 C14 C19 2.7(4) . . . . ?
Y2 C13 C14 C19 121.2(2) . . . . ?
C12 C13 C14 Y2 68.35(16) . . . . ?
C18 C13 C14 Y2 -118.5(2) . . . . ?
C13 C14 C15 C11 -0.8(2) . . . . ?
C19 C14 C15 C11 170.3(2) . . . . ?
Y2 C14 C15 C11 -69.11(15) . . . . ?
C13 C14 C15 C20 -172.0(2) . . . . ?
C19 C14 C15 C20 -0.9(4) . . . . ?
Y2 C14 C15 C20 119.7(2) . . . . ?
C13 C14 C15 Y2 68.27(15) . . . . ?
C19 C14 C15 Y2 -120.6(2) . . . . ?
C12 C11 C15 C14 0.8(2) . . . . ?
C16 C11 C15 C14 -172.6(2) . . . . ?
Y2 C11 C15 C14 68.93(15) . . . . ?
C12 C11 C15 C20 171.9(2) . . . . ?
C16 C11 C15 C20 -1.5(4) . . . . ?
Y2 C11 C15 C20 -120.0(2) . . . . ?
C12 C11 C15 Y2 -68.10(16) . . . . ?
C16 C11 C15 Y2 118.5(2) . . . . ?
C25 C21 C22 C23 0.1(2) . . . . ?
C26 C21 C22 C23 172.20(19) . . . . ?
Y3 C21 C22 C23 -67.92(14) . . . . ?
C25 C21 C22 C27 -170.5(2) . . . . ?
C26 C21 C22 C27 1.6(3) . . . . ?
Y3 C21 C22 C27 121.5(2) . . . . ?
C25 C21 C22 Y3 68.01(14) . . . . ?
C26 C21 C22 Y3 -119.9(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C27 C22 C23 C24 170.2(2) . . . . ?
Y3 C22 C23 C24 -68.55(14) . . . . ?
C21 C22 C23 C28 -174.8(2) . . . . ?
C27 C22 C23 C28 -4.2(3) . . . . ?
Y3 C22 C23 C28 117.1(2) . . . . ?
C21 C22 C23 Y3 68.10(14) . . . . ?
C27 C22 C23 Y3 -121.3(2) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C28 C23 C24 C25 174.8(2) . . . . ?
Y3 C23 C24 C25 -67.80(14) . . . . ?
C22 C23 C24 C29 -169.3(2) . . . . ?
C28 C23 C24 C29 4.9(4) . . . . ?
Y3 C23 C24 C29 122.2(2) . . . . ?
C22 C23 C24 Y3 68.45(14) . . . . ?
C28 C23 C24 Y3 -117.4(2) . . . . ?
C22 C21 C25 C24 0.3(2) . . . . ?
C26 C21 C25 C24 -171.89(19) . . . . ?
Y3 C21 C25 C24 68.45(14) . . . . ?
C22 C21 C25 C30 172.53(19) . . . . ?
C26 C21 C25 C30 0.3(3) . . . . ?
Y3 C21 C25 C30 -119.3(2) . . . . ?
C22 C21 C25 Y3 -68.15(14) . . . . ?
C26 C21 C25 Y3 119.7(2) . . . . ?
C23 C24 C25 C21 -0.6(2) . . . . ?
C29 C24 C25 C21 169.7(2) . . . . ?
Y3 C24 C25 C21 -68.38(14) . . . . ?
C23 C24 C25 C30 -172.8(2) . . . . ?
C29 C24 C25 C30 -2.5(3) . . . . ?
Y3 C24 C25 C30 119.4(2) . . . . ?
C23 C24 C25 Y3 67.79(14) . . . . ?
C29 C24 C25 Y3 -122.0(2) . . . . ?
O1 C100 C101 C102 11.3(3) . . . . ?
C100 C101 C102 C103 -25.2(3) . . . . ?
C101 C102 C103 O1 30.2(3) . . . . ?
O2 C200 C201 C202 -26.5(3) . . . . ?
C200 C201 C202 C203 26.2(3) . . . . ?
C201 C202 C203 O2 -16.5(4) . . . . ?
O3 C300 C301 C30A 0.6(10) . . . . ?
O3 C300 C301 C302 -35.0(3) . . . . ?
C102 C103 O1 C100 -23.6(3) . . . . ?
C102 C103 O1 Y1 150.11(17) . . . . ?
C101 C100 O1 C103 7.5(3) . . . . ?
C101 C100 O1 Y1 -166.94(18) . . . . ?
C202 C203 O2 C200 -0.5(3) . . . . ?
C202 C203 O2 Y2 175.0(2) . . . . ?
C201 C200 O2 C203 17.3(3) . . . . ?
C201 C200 O2 Y2 -158.36(15) . . . . ?
C301 C300 O3 C303 16.6(3) . . . . ?
C301 C300 O3 Y3 -174.55(15) . . . . ?
C302 C303 O3 C300 10.0(4) . . . . ?
C30A C303 O3 C300 -27.2(10) . . . . ?
C302 C303 O3 Y3 -159.7(3) . . . . ?
C30A C303 O3 Y3 163.1(10) . . . . ?
O3 C303 C302 C301 -31.4(4) . . . . ?
C300 C301 C302 C303 39.8(4) . . . . ?
C300 C301 C30A C303 -16.4(14) . . . . ?
O3 C303 C30A C301 26.4(14) . . . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_LS4_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2181382'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H81 Dy3 O3'
_chemical_formula_weight         1169.60

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3103(7)
_cell_length_b                   11.9001(7)
_cell_length_c                   21.1333(12)
_cell_angle_alpha                97.942(2)
_cell_angle_beta                 91.931(2)
_cell_angle_gamma                114.983(2)
_cell_volume                     2540.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1064
_cell_measurement_theta_min      2.354
_cell_measurement_theta_max      24.85

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1158
_exptl_transmission_factor_min   0.5482
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    4.400
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51818
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         24.634
_diffrn_reflns_theta_full        24.634
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8536
_reflns_number_gt                6815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT305_LS4_0m_a_sq         
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)     H1 Check 
RESPONSE:H1 is a mu3 bridging ligand and therefore the bond is
          longer than the sum of the covalent radii.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+3.4016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8536
_refine_ls_number_parameters     518
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7831(5) 0.8110(6) 0.3669(3) 0.0244(14) Uani 1 1 d . . . . .
C2 C 0.8313(5) 0.8993(6) 0.3245(3) 0.0247(14) Uani 1 1 d . . . . .
C3 C 0.8182(6) 0.8302(6) 0.2622(3) 0.0279(15) Uani 1 1 d . . . . .
C4 C 0.7623(6) 0.7007(5) 0.2668(3) 0.0259(15) Uani 1 1 d . . . . .
C5 C 0.7408(6) 0.6902(6) 0.3309(3) 0.0298(16) Uani 1 1 d . . . . .
C6 C 0.7943(6) 0.8451(6) 0.4383(3) 0.0360(17) Uani 1 1 d . . . . .
H6A H 0.7732 0.9167 0.4496 0.054 Uiso 1 1 calc R U . . .
H6B H 0.8841 0.8678 0.4562 0.054 Uiso 1 1 calc R U . . .
H6C H 0.7331 0.7731 0.4562 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8903(6) 1.0402(5) 0.3445(3) 0.0345(17) Uani 1 1 d . . . . .
H7A H 0.9277 1.0809 0.3080 0.052 Uiso 1 1 calc R U . . .
H7B H 0.9594 1.0660 0.3799 0.052 Uiso 1 1 calc R U . . .
H7C H 0.8220 1.0653 0.3586 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8697(6) 0.8819(6) 0.2029(3) 0.0295(15) Uani 1 1 d . . . . .
H8A H 0.7998 0.8439 0.1673 0.044 Uiso 1 1 calc R U . . .
H8B H 0.9432 0.8624 0.1920 0.044 Uiso 1 1 calc R U . . .
H8C H 0.8996 0.9733 0.2108 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7442(6) 0.5938(6) 0.2139(4) 0.0399(18) Uani 1 1 d . . . . .
H9A H 0.7541 0.6236 0.1725 0.060 Uiso 1 1 calc R U . . .
H9B H 0.6565 0.5253 0.2128 0.060 Uiso 1 1 calc R U . . .
H9C H 0.8104 0.5632 0.2219 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6916(6) 0.5674(6) 0.3567(4) 0.0411(19) Uani 1 1 d . . . . .
H10A H 0.6122 0.5052 0.3301 0.062 Uiso 1 1 calc R U . . .
H10B H 0.6712 0.5812 0.4010 0.062 Uiso 1 1 calc R U . . .
H10C H 0.7593 0.5365 0.3558 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1954(7) 0.4347(6) 0.0829(3) 0.0346(17) Uani 1 1 d . . . . .
C12 C 0.3049(7) 0.4168(6) 0.1039(3) 0.0359(17) Uani 1 1 d . . . . .
C13 C 0.2740(6) 0.3521(5) 0.1569(3) 0.0271(15) Uani 1 1 d . . . . .
C14 C 0.1458(6) 0.3319(5) 0.1693(3) 0.0259(15) Uani 1 1 d . . . . .
C15 C 0.0966(6) 0.3822(6) 0.1236(3) 0.0302(15) Uani 1 1 d . . . . .
C16 C 0.1828(8) 0.4876(7) 0.0233(3) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.2006 0.4402 -0.0139 0.072 Uiso 1 1 calc R U . . .
H16B H 0.2460 0.5762 0.0288 0.072 Uiso 1 1 calc R U . . .
H16C H 0.0937 0.4806 0.0164 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4243(8) 0.4423(7) 0.0683(4) 0.060(3) Uani 1 1 d . . . . .
H17A H 0.4086 0.3683 0.0362 0.090 Uiso 1 1 calc R U . . .
H17B H 0.4999 0.4603 0.0986 0.090 Uiso 1 1 calc R U . . .
H17C H 0.4420 0.5148 0.0467 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3540(7) 0.2980(6) 0.1885(4) 0.0425(19) Uani 1 1 d . . . . .
H18A H 0.3335 0.2139 0.1651 0.064 Uiso 1 1 calc R U . . .
H18B H 0.3332 0.2923 0.2330 0.064 Uiso 1 1 calc R U . . .
H18C H 0.4474 0.3526 0.1883 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0719(7) 0.2589(6) 0.2190(3) 0.0368(17) Uani 1 1 d . . . . .
H19A H -0.0122 0.2640 0.2210 0.055 Uiso 1 1 calc R U . . .
H19B H 0.1235 0.2943 0.2610 0.055 Uiso 1 1 calc R U . . .
H19C H 0.0560 0.1707 0.2074 0.055 Uiso 1 1 calc R U . . .
C20 C -0.0437(7) 0.3643(6) 0.1150(3) 0.0416(18) Uani 1 1 d . . . . .
H20A H -0.0568 0.3978 0.0769 0.062 Uiso 1 1 calc R U . . .
H20B H -0.0625 0.4091 0.1529 0.062 Uiso 1 1 calc R U . . .
H20C H -0.1029 0.2745 0.1096 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3080(6) 0.6059(5) 0.4692(3) 0.0204(13) Uani 1 1 d . . . . .
C22 C 0.2177(6) 0.4954(5) 0.4281(3) 0.0238(14) Uani 1 1 d . . . . .
C23 C 0.1006(6) 0.5069(5) 0.4162(3) 0.0205(13) Uani 1 1 d . . . . .
C24 C 0.1179(5) 0.6264(5) 0.4497(3) 0.0200(13) Uani 1 1 d . . . . .
C25 C 0.2465(6) 0.6860(5) 0.4819(3) 0.0209(13) Uani 1 1 d . . . . .
C26 C 0.4402(6) 0.6270(6) 0.4992(3) 0.0319(16) Uani 1 1 d . . . . .
H26A H 0.4865 0.5995 0.4667 0.048 Uiso 1 1 calc R U . . .
H26B H 0.4283 0.5787 0.5344 0.048 Uiso 1 1 calc R U . . .
H26C H 0.4917 0.7167 0.5160 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2383(6) 0.3787(5) 0.4107(3) 0.0278(15) Uani 1 1 d . . . . .
H27A H 0.1892 0.3323 0.3691 0.042 Uiso 1 1 calc R U . . .
H27B H 0.2073 0.3255 0.4437 0.042 Uiso 1 1 calc R U . . .
H27C H 0.3319 0.4021 0.4081 0.042 Uiso 1 1 calc R U . . .
C28 C -0.0272(6) 0.4069(6) 0.3832(3) 0.0289(15) Uani 1 1 d . . . . .
H28A H -0.0706 0.4449 0.3582 0.043 Uiso 1 1 calc R U . . .
H28B H -0.0835 0.3662 0.4153 0.043 Uiso 1 1 calc R U . . .
H28C H -0.0110 0.3441 0.3544 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0113(6) 0.6696(6) 0.4538(3) 0.0272(15) Uani 1 1 d . . . . .
H29A H -0.0115 0.6840 0.4115 0.041 Uiso 1 1 calc R U . . .
H29B H 0.0417 0.7479 0.4847 0.041 Uiso 1 1 calc R U . . .
H29C H -0.0662 0.6049 0.4680 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3015(6) 0.8066(6) 0.5302(3) 0.0285(15) Uani 1 1 d . . . . .
H30A H 0.3853 0.8652 0.5180 0.043 Uiso 1 1 calc R U . . .
H30B H 0.3153 0.7881 0.5729 0.043 Uiso 1 1 calc R U . . .
H30C H 0.2395 0.8445 0.5312 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5128(5) 0.8591(5) 0.3968(3) 0.0127(12) Uani 1 1 d D . . . .
H31A H 0.554(4) 0.858(5) 0.4388(14) 0.019 Uiso 1 1 d D U . . .
H31B H 0.591(3) 0.913(4) 0.380(2) 0.019 Uiso 1 1 d D U . . .
H31C H 0.456(4) 0.898(4) 0.408(2) 0.019 Uiso 1 1 d D U . . .
C32 C 0.5158(6) 0.7204(5) 0.1654(3) 0.0183(13) Uani 1 1 d . . . . .
H32A H 0.5415 0.7975 0.1469 0.11(4) Uiso 1 1 calc R . . . .
H32B H 0.4214 0.6684 0.1551 0.16(5) Uiso 1 1 calc R . . . .
H32C H 0.5637 0.6734 0.1475 0.241 Uiso 1 1 calc R U . . .
C33 C 0.0934(5) 0.5752(5) 0.2652(3) 0.0177(13) Uani 1 1 d . . . . .
H33A H 0.066(5) 0.601(5) 0.224(3) 0.027 Uiso 1 1 d . U . . .
H33B H 0.023(6) 0.485(6) 0.266(3) 0.027 Uiso 1 1 d . U . . .
H33C H 0.046(9) 0.596(8) 0.300(4) 0.10(3) Uiso 1 1 d . . . . .
C34 C 0.3981(6) 0.5744(6) 0.2969(3) 0.0191(13) Uani 1 1 d . . . . .
H34A H 0.433(8) 0.575(8) 0.337(4) 0.08(3) Uiso 1 1 d . . . . .
H34B H 0.371(7) 0.481(7) 0.280(3) 0.06(2) Uiso 1 1 d . . . . .
C35 C 0.5279(6) 1.0554(5) 0.2970(3) 0.0286(15) Uani 1 1 d . . . . .
H35A H 0.5519 1.0799 0.3440 0.034 Uiso 1 1 calc R U . . .
H35B H 0.4333 0.9977 0.2889 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5572(9) 1.1690(7) 0.2666(5) 0.065(3) Uani 1 1 d . . . . .
H36A H 0.4848 1.1537 0.2340 0.078 Uiso 1 1 calc R U . . .
H36B H 0.5697 1.2422 0.2993 0.078 Uiso 1 1 calc R U . . .
C37 C 0.6763(9) 1.1912(7) 0.2370(5) 0.074(3) Uani 1 1 d . . . . .
H37A H 0.7534 1.2526 0.2664 0.089 Uiso 1 1 calc R U . . .
H37B H 0.6751 1.2251 0.1968 0.089 Uiso 1 1 calc R U . . .
C38 C 0.6826(7) 1.0692(6) 0.2229(4) 0.0421(19) Uani 1 1 d . . . . .
H38A H 0.6457 1.0279 0.1783 0.050 Uiso 1 1 calc R U . . .
H38B H 0.7745 1.0808 0.2286 0.050 Uiso 1 1 calc R U . . .
C39 C 0.0970(6) 0.7034(6) 0.1184(3) 0.0355(17) Uani 1 1 d . . . . .
H39A H 0.0426 0.7073 0.1536 0.043 Uiso 1 1 calc R U . . .
H39B H 0.0524 0.6201 0.0905 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1188(7) 0.8080(6) 0.0797(4) 0.0425(18) Uani 1 1 d . . . . .
H40A H 0.1391 0.7867 0.0357 0.051 Uiso 1 1 calc R U . . .
H40B H 0.0415 0.8268 0.0772 0.051 Uiso 1 1 calc R U . . .
C41 C 0.2361(7) 0.9168(6) 0.1192(3) 0.0368(17) Uani 1 1 d . . . . .
H41A H 0.2840 0.9818 0.0931 0.044 Uiso 1 1 calc R U . . .
H41B H 0.2093 0.9560 0.1570 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3179(6) 0.8525(6) 0.1391(3) 0.0343(16) Uani 1 1 d . . . . .
H42A H 0.3790 0.8519 0.1067 0.041 Uiso 1 1 calc R U . . .
H42B H 0.3697 0.8967 0.1810 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2272(8) 0.9542(6) 0.4089(3) 0.0385(18) Uani 1 1 d . . . . .
H43A H 0.3004 0.9719 0.4415 0.046 Uiso 1 1 calc R U . . .
H43B H 0.1449 0.9288 0.4298 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2520(9) 1.0665(7) 0.3783(3) 0.052(2) Uani 1 1 d . . . . .
H44A H 0.3473 1.1204 0.3804 0.063 Uiso 1 1 calc R U . . .
H44B H 0.2098 1.1168 0.4003 0.063 Uiso 1 1 calc R U . . .
C45 C 0.1928(7) 1.0157(6) 0.3086(3) 0.0358(17) Uani 1 1 d . . . . .
H45A H 0.2582 1.0534 0.2786 0.043 Uiso 1 1 calc R U . . .
H45B H 0.1160 1.0330 0.3000 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1520(6) 0.8744(6) 0.3024(3) 0.0291(15) Uani 1 1 d . . . . .
H46A H 0.0557 0.8281 0.3017 0.035 Uiso 1 1 calc R U . . .
H46B H 0.1791 0.8429 0.2623 0.035 Uiso 1 1 calc R U . . .
Dy1 Dy 0.57042(3) 0.77764(3) 0.28790(2) 0.02097(8) Uani 1 1 d . . . . .
Dy2 Dy 0.28727(3) 0.58371(3) 0.20125(2) 0.02137(8) Uani 1 1 d . . . . .
Dy3 Dy 0.28247(3) 0.68049(2) 0.35699(2) 0.01723(8) Uani 1 1 d . . . . .
O1 O 0.6057(4) 0.9941(4) 0.2681(2) 0.0280(10) Uani 1 1 d . . . . .
O2 O 0.2260(4) 0.7243(4) 0.14387(19) 0.0266(10) Uani 1 1 d . . . . .
O3 O 0.2171(4) 0.8575(4) 0.35745(19) 0.0233(9) Uani 1 1 d . . . . .
H1 H 0.370(5) 0.773(5) 0.271(3) 0.028 Uiso 1 1 d . 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
C1 C5 1.402(9) . ?
C1 C2 1.421(8) . ?
C1 C6 1.494(9) . ?
C1 Dy1 2.733(6) . ?
C2 C3 1.419(9) . ?
C2 C7 1.508(8) . ?
C2 Dy1 2.707(6) . ?
C3 C4 1.416(8) . ?
C3 C8 1.499(8) . ?
C3 Dy1 2.694(5) . ?
C4 C5 1.398(9) . ?
C4 C9 1.511(9) . ?
C4 Dy1 2.716(6) . ?
C5 C10 1.515(8) . ?
C5 Dy1 2.731(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.411(10) . ?
C11 C15 1.416(9) . ?
C11 C16 1.511(9) . ?
C11 Dy2 2.743(6) . ?
C12 C13 1.415(9) . ?
C12 C17 1.506(9) . ?
C12 Dy2 2.729(6) . ?
C13 C14 1.407(9) . ?
C13 C18 1.500(9) . ?
C13 Dy2 2.725(6) . ?
C14 C15 1.416(9) . ?
C14 C19 1.501(8) . ?
C14 Dy2 2.704(6) . ?
C15 C20 1.511(9) . ?
C15 Dy2 2.720(6) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.402(8) . ?
C21 C22 1.420(8) . ?
C21 C26 1.509(8) . ?
C21 Dy3 2.691(5) . ?
C22 C23 1.405(8) . ?
C22 C27 1.502(8) . ?
C22 Dy3 2.696(5) . ?
C23 C24 1.428(8) . ?
C23 C28 1.497(8) . ?
C23 Dy3 2.714(5) . ?
C24 C25 1.418(8) . ?
C24 C29 1.498(8) . ?
C24 Dy3 2.701(5) . ?
C25 C30 1.512(8) . ?
C25 Dy3 2.681(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Dy1 2.584(5) . ?
C31 Dy3 2.587(5) . ?
C31 H31A 0.991(18) . ?
C31 H31B 0.960(19) . ?
C31 H31C 0.955(18) . ?
C32 Dy1 2.568(6) . ?
C32 Dy2 2.612(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Dy3 2.586(6) . ?
C33 Dy2 2.587(6) . ?
C33 H33A 1.05(6) . ?
C33 H33B 1.03(6) . ?
C33 H33C 0.98(9) . ?
C34 Dy2 2.384(6) . ?
C34 Dy1 2.420(6) . ?
C34 Dy3 2.445(6) . ?
C34 H34A 0.91(9) . ?
C34 H34B 1.02(8) . ?
C35 O1 1.461(7) . ?
C35 C36 1.493(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.441(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.473(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O1 1.450(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O2 1.444(7) . ?
C39 C40 1.521(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.520(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.510(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.459(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O3 1.433(7) . ?
C43 C44 1.489(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.530(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O3 1.438(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Dy1 O1 2.532(4) . ?
Dy1 Dy2 3.3361(4) . ?
Dy1 Dy3 3.4179(4) . ?
Dy1 H31B 2.29(5) . ?
Dy1 H1 2.26(6) . ?
Dy2 O2 2.496(4) . ?
Dy2 Dy3 3.3436(4) . ?
Dy2 H34B 2.56(7) . ?
Dy2 H1 2.31(5) . ?
Dy3 O3 2.508(4) . ?
Dy3 H31C 2.55(5) . ?
Dy3 H34A 2.52(9) . ?
Dy3 H1 2.29(5) . ?

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
C5 C1 C2 107.9(6) . . ?
C5 C1 C6 127.1(6) . . ?
C2 C1 C6 124.5(6) . . ?
C5 C1 Dy1 75.1(3) . . ?
C2 C1 Dy1 73.9(3) . . ?
C6 C1 Dy1 123.4(4) . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 C7 127.9(6) . . ?
C1 C2 C7 124.8(6) . . ?
C3 C2 Dy1 74.2(3) . . ?
C1 C2 Dy1 75.9(3) . . ?
C7 C2 Dy1 117.8(4) . . ?
C4 C3 C2 108.1(5) . . ?
C4 C3 C8 124.3(6) . . ?
C2 C3 C8 127.1(6) . . ?
C4 C3 Dy1 75.7(3) . . ?
C2 C3 Dy1 75.3(3) . . ?
C8 C3 Dy1 121.3(4) . . ?
C5 C4 C3 107.8(6) . . ?
C5 C4 C9 125.6(6) . . ?
C3 C4 C9 126.2(6) . . ?
C5 C4 Dy1 75.8(3) . . ?
C3 C4 Dy1 74.0(3) . . ?
C9 C4 Dy1 121.9(4) . . ?
C4 C5 C1 108.9(5) . . ?
C4 C5 C10 124.2(6) . . ?
C1 C5 C10 126.6(6) . . ?
C4 C5 Dy1 74.5(4) . . ?
C1 C5 Dy1 75.2(3) . . ?
C10 C5 Dy1 121.0(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.3(6) . . ?
C12 C11 C16 125.4(6) . . ?
C15 C11 C16 127.0(7) . . ?
C12 C11 Dy2 74.5(4) . . ?
C15 C11 Dy2 74.1(4) . . ?
C16 C11 Dy2 122.1(4) . . ?
C11 C12 C13 108.7(6) . . ?
C11 C12 C17 124.5(7) . . ?
C13 C12 C17 126.0(7) . . ?
C11 C12 Dy2 75.6(4) . . ?
C13 C12 Dy2 74.8(4) . . ?
C17 C12 Dy2 124.1(4) . . ?
C14 C13 C12 107.6(6) . . ?
C14 C13 C18 125.1(6) . . ?
C12 C13 C18 126.8(6) . . ?
C14 C13 Dy2 74.2(3) . . ?
C12 C13 Dy2 75.1(3) . . ?
C18 C13 Dy2 123.0(4) . . ?
C13 C14 C15 108.2(5) . . ?
C13 C14 C19 124.8(6) . . ?
C15 C14 C19 126.8(6) . . ?
C13 C14 Dy2 75.8(3) . . ?
C15 C14 Dy2 75.5(3) . . ?
C19 C14 Dy2 119.2(4) . . ?
C14 C15 C11 108.2(6) . . ?
C14 C15 C20 124.6(6) . . ?
C11 C15 C20 126.7(6) . . ?
C14 C15 Dy2 74.3(3) . . ?
C11 C15 Dy2 75.9(4) . . ?
C20 C15 Dy2 122.7(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.5(5) . . ?
C25 C21 C26 126.2(6) . . ?
C22 C21 C26 126.0(5) . . ?
C25 C21 Dy3 74.5(3) . . ?
C22 C21 Dy3 74.9(3) . . ?
C26 C21 Dy3 121.4(4) . . ?
C23 C22 C21 108.6(5) . . ?
C23 C22 C27 126.4(6) . . ?
C21 C22 C27 124.2(6) . . ?
C23 C22 Dy3 75.6(3) . . ?
C21 C22 Dy3 74.5(3) . . ?
C27 C22 Dy3 124.3(4) . . ?
C22 C23 C24 107.8(5) . . ?
C22 C23 C28 127.2(5) . . ?
C24 C23 C28 124.5(5) . . ?
C22 C23 Dy3 74.3(3) . . ?
C24 C23 Dy3 74.2(3) . . ?
C28 C23 Dy3 124.1(4) . . ?
C25 C24 C23 107.2(5) . . ?
C25 C24 C29 128.4(5) . . ?
C23 C24 C29 124.1(5) . . ?
C25 C24 Dy3 74.0(3) . . ?
C23 C24 Dy3 75.2(3) . . ?
C29 C24 Dy3 121.6(4) . . ?
C21 C25 C24 108.9(5) . . ?
C21 C25 C30 124.9(5) . . ?
C24 C25 C30 125.6(5) . . ?
C21 C25 Dy3 75.3(3) . . ?
C24 C25 Dy3 75.5(3) . . ?
C30 C25 Dy3 122.7(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Dy1 C31 Dy3 82.76(16) . . ?
Dy1 C31 H31A 123(3) . . ?
Dy3 C31 H31A 117(3) . . ?
Dy1 C31 H31B 61(3) . . ?
Dy3 C31 H31B 140(3) . . ?
H31A C31 H31B 98(3) . . ?
Dy1 C31 H31C 133(3) . . ?
Dy3 C31 H31C 77(3) . . ?
H31A C31 H31C 103(3) . . ?
H31B C31 H31C 114(3) . . ?
Dy1 C32 Dy2 80.18(14) . . ?
Dy1 C32 H32A 109.5 . . ?
Dy2 C32 H32A 127.7 . . ?
Dy1 C32 H32B 109.5 . . ?
Dy2 C32 H32B 30.0 . . ?
H32A C32 H32B 109.5 . . ?
Dy1 C32 H32C 109.5 . . ?
Dy2 C32 H32C 115.2 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Dy3 C33 Dy2 80.52(16) . . ?
Dy3 C33 H33A 136(3) . . ?
Dy2 C33 H33A 82(3) . . ?
Dy3 C33 H33B 119(3) . . ?
Dy2 C33 H33B 114(3) . . ?
H33A C33 H33B 105(4) . . ?
Dy3 C33 H33C 80(5) . . ?
Dy2 C33 H33C 159(5) . . ?
H33A C33 H33C 107(6) . . ?
H33B C33 H33C 82(5) . . ?
Dy2 C34 Dy1 87.97(19) . . ?
Dy2 C34 Dy3 87.63(19) . . ?
Dy1 C34 Dy3 89.3(2) . . ?
Dy2 C34 H34A 172(5) . . ?
Dy1 C34 H34A 93(5) . . ?
Dy3 C34 H34A 84(5) . . ?
Dy2 C34 H34B 88(4) . . ?
Dy1 C34 H34B 139(4) . . ?
Dy3 C34 H34B 131(4) . . ?
H34A C34 H34B 97(6) . . ?
O1 C35 C36 106.7(5) . . ?
O1 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O1 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C37 C36 C35 105.6(6) . . ?
C37 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 106.9(6) . . ?
C36 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O1 C38 C37 106.0(6) . . ?
O1 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O1 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
O2 C39 C40 105.7(5) . . ?
O2 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
O2 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C41 C40 C39 101.4(5) . . ?
C41 C40 H40A 111.5 . . ?
C39 C40 H40A 111.5 . . ?
C41 C40 H40B 111.5 . . ?
C39 C40 H40B 111.5 . . ?
H40A C40 H40B 109.3 . . ?
C42 C41 C40 102.0(5) . . ?
C42 C41 H41A 111.4 . . ?
C40 C41 H41A 111.4 . . ?
C42 C41 H41B 111.4 . . ?
C40 C41 H41B 111.4 . . ?
H41A C41 H41B 109.2 . . ?
O2 C42 C41 106.3(5) . . ?
O2 C42 H42A 110.5 . . ?
C41 C42 H42A 110.5 . . ?
O2 C42 H42B 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
O3 C43 C44 105.3(5) . . ?
O3 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O3 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 105.9(6) . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C44 C45 C46 103.5(5) . . ?
C44 C45 H45A 111.1 . . ?
C46 C45 H45A 111.1 . . ?
C44 C45 H45B 111.1 . . ?
C46 C45 H45B 111.1 . . ?
H45A C45 H45B 109.0 . . ?
O3 C46 C45 106.3(5) . . ?
O3 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
O3 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C34 Dy1 O1 141.55(16) . . ?
C34 Dy1 C32 88.6(2) . . ?
O1 Dy1 C32 83.16(16) . . ?
C34 Dy1 C31 86.37(19) . . ?
O1 Dy1 C31 81.04(15) . . ?
C32 Dy1 C31 147.46(17) . . ?
C34 Dy1 C3 127.31(19) . . ?
O1 Dy1 C3 89.35(16) . . ?
C32 Dy1 C3 84.84(19) . . ?
C31 Dy1 C3 123.08(19) . . ?
C34 Dy1 C2 135.19(19) . . ?
O1 Dy1 C2 81.85(15) . . ?
C32 Dy1 C2 113.01(18) . . ?
C31 Dy1 C2 92.68(18) . . ?
C3 Dy1 C2 30.46(19) . . ?
C34 Dy1 C4 97.03(18) . . ?
O1 Dy1 C4 119.34(15) . . ?
C32 Dy1 C4 84.78(19) . . ?
C31 Dy1 C4 127.75(18) . . ?
C3 Dy1 C4 30.34(17) . . ?
C2 Dy1 C4 50.05(18) . . ?
C34 Dy1 C5 86.31(19) . . ?
O1 Dy1 C5 131.48(15) . . ?
C32 Dy1 C5 112.20(19) . . ?
C31 Dy1 C5 99.54(19) . . ?
C3 Dy1 C5 49.54(18) . . ?
C2 Dy1 C5 49.63(17) . . ?
C4 Dy1 C5 29.74(19) . . ?
C34 Dy1 C1 106.71(19) . . ?
O1 Dy1 C1 106.44(16) . . ?
C32 Dy1 C1 132.47(18) . . ?
C31 Dy1 C1 79.52(17) . . ?
C3 Dy1 C1 49.82(19) . . ?
C2 Dy1 C1 30.27(17) . . ?
C4 Dy1 C1 49.45(19) . . ?
C5 Dy1 C1 29.74(18) . . ?
C34 Dy1 Dy2 45.57(15) . . ?
O1 Dy1 Dy2 104.31(9) . . ?
C32 Dy1 Dy2 50.49(12) . . ?
C31 Dy1 Dy2 106.86(11) . . ?
C3 Dy1 Dy2 129.77(14) . . ?
C2 Dy1 Dy2 160.13(13) . . ?
C4 Dy1 Dy2 112.25(13) . . ?
C5 Dy1 Dy2 121.20(13) . . ?
C1 Dy1 Dy2 149.21(13) . . ?
C34 Dy1 Dy3 45.68(14) . . ?
O1 Dy1 Dy3 102.02(9) . . ?
C32 Dy1 Dy3 108.26(12) . . ?
C31 Dy1 Dy3 48.66(11) . . ?
C3 Dy1 Dy3 163.42(14) . . ?
C2 Dy1 Dy3 138.71(13) . . ?
C4 Dy1 Dy3 138.04(13) . . ?
C5 Dy1 Dy3 114.54(13) . . ?
C1 Dy1 Dy3 114.54(12) . . ?
Dy2 Dy1 Dy3 59.333(9) . . ?
C34 Dy1 H31B 107.6(6) . . ?
O1 Dy1 H31B 66.9(9) . . ?
C32 Dy1 H31B 148.0(11) . . ?
C31 Dy1 H31B 21.6(5) . . ?
C3 Dy1 H31B 105.0(7) . . ?
C2 Dy1 H31B 74.9(8) . . ?
C4 Dy1 H31B 119.0(10) . . ?
C5 Dy1 H31B 96.6(11) . . ?
C1 Dy1 H31B 70.0(11) . . ?
Dy2 Dy1 H31B 125.0(8) . . ?
Dy3 Dy1 H31B 69.5(6) . . ?
C34 Dy1 H1 68.6(14) . . ?
O1 Dy1 H1 73.0(14) . . ?
C32 Dy1 H1 75.8(14) . . ?
C31 Dy1 H1 72.4(14) . . ?
C3 Dy1 H1 155.1(14) . . ?
C2 Dy1 H1 152.3(14) . . ?
C4 Dy1 H1 155.8(14) . . ?
C5 Dy1 H1 153.8(14) . . ?
C1 Dy1 H1 151.7(14) . . ?
Dy2 Dy1 H1 43.8(14) . . ?
Dy3 Dy1 H1 41.5(14) . . ?
H31B Dy1 H1 84.5(17) . . ?
C34 Dy2 O2 143.97(17) . . ?
C34 Dy2 C33 89.17(19) . . ?
O2 Dy2 C33 82.53(16) . . ?
C34 Dy2 C32 88.35(18) . . ?
O2 Dy2 C32 80.88(15) . . ?
C33 Dy2 C32 147.95(18) . . ?
C34 Dy2 C14 95.0(2) . . ?
O2 Dy2 C14 118.88(16) . . ?
C33 Dy2 C14 84.82(19) . . ?
C32 Dy2 C14 127.23(18) . . ?
C34 Dy2 C15 125.1(2) . . ?
O2 Dy2 C15 88.79(17) . . ?
C33 Dy2 C15 83.12(19) . . ?
C32 Dy2 C15 123.57(18) . . ?
C14 Dy2 C15 30.26(18) . . ?
C34 Dy2 C13 85.8(2) . . ?
O2 Dy2 C13 129.68(16) . . ?
C33 Dy2 C13 113.20(18) . . ?
C32 Dy2 C13 98.47(18) . . ?
C14 Dy2 C13 30.04(18) . . ?
C15 Dy2 C13 49.7(2) . . ?
C34 Dy2 C12 108.2(2) . . ?
O2 Dy2 C12 103.48(18) . . ?
C33 Dy2 C12 131.35(19) . . ?
C32 Dy2 C12 79.40(18) . . ?
C14 Dy2 C12 49.56(18) . . ?
C15 Dy2 C12 49.4(2) . . ?
C13 Dy2 C12 30.07(18) . . ?
C34 Dy2 C11 135.2(2) . . ?
O2 Dy2 C11 80.05(17) . . ?
C33 Dy2 C11 110.2(2) . . ?
C32 Dy2 C11 93.66(19) . . ?
C14 Dy2 C11 49.79(18) . . ?
C15 Dy2 C11 30.05(18) . . ?
C13 Dy2 C11 49.66(19) . . ?
C12 Dy2 C11 29.9(2) . . ?
C34 Dy2 Dy1 46.46(14) . . ?
O2 Dy2 Dy1 104.10(9) . . ?
C33 Dy2 Dy1 109.78(13) . . ?
C32 Dy2 Dy1 49.33(12) . . ?
C14 Dy2 Dy1 136.26(14) . . ?
C15 Dy2 Dy1 162.60(14) . . ?
C13 Dy2 Dy1 113.17(14) . . ?
C12 Dy2 Dy1 115.02(15) . . ?
C11 Dy2 Dy1 139.99(15) . . ?
C34 Dy2 Dy3 46.95(14) . . ?
O2 Dy2 Dy3 104.89(9) . . ?
C33 Dy2 Dy3 49.72(13) . . ?
C32 Dy2 Dy3 109.30(12) . . ?
C14 Dy2 Dy3 110.91(13) . . ?
C15 Dy2 Dy3 126.91(13) . . ?
C13 Dy2 Dy3 121.98(13) . . ?
C12 Dy2 Dy3 151.30(15) . . ?
C11 Dy2 Dy3 156.95(14) . . ?
Dy1 Dy2 Dy3 61.552(9) . . ?
C34 Dy2 H34B 23.6(17) . . ?
O2 Dy2 H34B 167.5(17) . . ?
C33 Dy2 H34B 94.0(16) . . ?
C32 Dy2 H34B 96.3(16) . . ?
C14 Dy2 H34B 72.5(17) . . ?
C15 Dy2 H34B 102.8(17) . . ?
C13 Dy2 H34B 62.7(17) . . ?
C12 Dy2 H34B 87.8(17) . . ?
C11 Dy2 H34B 112.4(17) . . ?
Dy1 Dy2 H34B 65.7(17) . . ?
Dy3 Dy2 H34B 64.4(17) . . ?
C34 Dy2 H1 68.4(14) . . ?
O2 Dy2 H1 75.6(14) . . ?
C33 Dy2 H1 75.3(13) . . ?
C32 Dy2 H1 74.1(13) . . ?
C14 Dy2 H1 153.9(13) . . ?
C15 Dy2 H1 154.7(14) . . ?
C13 Dy2 H1 153.1(14) . . ?
C12 Dy2 H1 153.3(13) . . ?
C11 Dy2 H1 154.1(14) . . ?
Dy1 Dy2 H1 42.6(14) . . ?
Dy3 Dy2 H1 43.0(13) . . ?
H34B Dy2 H1 92(2) . . ?
C34 Dy3 O3 142.36(16) . . ?
C34 Dy3 C33 87.9(2) . . ?
O3 Dy3 C33 81.57(16) . . ?
C34 Dy3 C31 85.77(19) . . ?
O3 Dy3 C31 84.01(15) . . ?
C33 Dy3 C31 147.14(17) . . ?
C34 Dy3 C25 126.28(19) . . ?
O3 Dy3 C25 88.78(15) . . ?
C33 Dy3 C25 123.73(18) . . ?
C31 Dy3 C25 85.14(17) . . ?
C34 Dy3 C21 96.11(19) . . ?
O3 Dy3 C21 118.52(15) . . ?
C33 Dy3 C21 129.08(17) . . ?
C31 Dy3 C21 83.69(17) . . ?
C25 Dy3 C21 30.25(17) . . ?
C34 Dy3 C22 85.47(18) . . ?
O3 Dy3 C22 131.88(15) . . ?
C33 Dy3 C22 100.17(18) . . ?
C31 Dy3 C22 111.38(18) . . ?
C25 Dy3 C22 50.09(17) . . ?
C21 Dy3 C22 30.56(17) . . ?
C34 Dy3 C24 135.15(18) . . ?
O3 Dy3 C24 81.72(15) . . ?
C33 Dy3 C24 93.21(18) . . ?
C31 Dy3 C24 113.72(17) . . ?
C25 Dy3 C24 30.56(17) . . ?
C21 Dy3 C24 50.36(17) . . ?
C22 Dy3 C24 50.19(17) . . ?
C34 Dy3 C23 106.76(18) . . ?
O3 Dy3 C23 106.76(15) . . ?
C33 Dy3 C23 79.95(17) . . ?
C31 Dy3 C23 132.66(17) . . ?
C25 Dy3 C23 50.26(17) . . ?
C21 Dy3 C23 50.24(17) . . ?
C22 Dy3 C23 30.11(18) . . ?
C24 Dy3 C23 30.58(16) . . ?
C34 Dy3 Dy2 45.42(15) . . ?
O3 Dy3 Dy2 103.99(9) . . ?
C33 Dy3 Dy2 49.76(13) . . ?
C31 Dy3 Dy2 106.56(12) . . ?
C25 Dy3 Dy2 163.31(12) . . ?
C21 Dy3 Dy2 137.20(12) . . ?
C22 Dy3 Dy2 113.53(13) . . ?
C24 Dy3 Dy2 139.70(12) . . ?
C23 Dy3 Dy2 114.60(12) . . ?
C34 Dy3 Dy1 45.07(14) . . ?
O3 Dy3 Dy1 104.43(9) . . ?
C33 Dy3 Dy1 107.44(13) . . ?
C31 Dy3 Dy1 48.58(12) . . ?
C25 Dy3 Dy1 128.57(13) . . ?
C21 Dy3 Dy1 110.83(12) . . ?
C22 Dy3 Dy1 120.11(13) . . ?
C24 Dy3 Dy1 159.03(12) . . ?
C23 Dy3 Dy1 148.69(12) . . ?
Dy2 Dy3 Dy1 59.115(8) . . ?
C34 Dy3 H31C 106.5(5) . . ?
O3 Dy3 H31C 64.4(6) . . ?
C33 Dy3 H31C 140.4(9) . . ?
C31 Dy3 H31C 21.4(4) . . ?
C25 Dy3 H31C 77.2(10) . . ?
C21 Dy3 H31C 86.8(10) . . ?
C22 Dy3 H31C 117.3(10) . . ?
C24 Dy3 H31C 100.8(8) . . ?
C23 Dy3 H31C 127.4(10) . . ?
Dy2 Dy3 H31C 117.9(9) . . ?
Dy1 Dy3 H31C 65.6(7) . . ?
C34 Dy3 H34A 21.1(19) . . ?
O3 Dy3 H34A 154.1(19) . . ?
C33 Dy3 H34A 106(2) . . ?
C31 Dy3 H34A 76.4(19) . . ?
C25 Dy3 H34A 106.1(19) . . ?
C21 Dy3 H34A 76.4(19) . . ?
C22 Dy3 H34A 72.1(19) . . ?
C24 Dy3 H34A 121.6(19) . . ?
C23 Dy3 H34A 99.0(18) . . ?
Dy2 Dy3 H34A 67(2) . . ?
Dy1 Dy3 H34A 49.7(18) . . ?
H31C Dy3 H34A 98(2) . . ?
C34 Dy3 H1 67.8(14) . . ?
O3 Dy3 H1 74.6(14) . . ?
C33 Dy3 H1 75.8(14) . . ?
C31 Dy3 H1 72.0(14) . . ?
C25 Dy3 H1 152.7(14) . . ?
C21 Dy3 H1 151.3(14) . . ?
C22 Dy3 H1 153.0(14) . . ?
C24 Dy3 H1 155.0(14) . . ?
C23 Dy3 H1 155.2(14) . . ?
Dy2 Dy3 H1 43.7(13) . . ?
Dy1 Dy3 H1 41.0(14) . . ?
H31C Dy3 H1 76.2(17) . . ?
H34A Dy3 H1 83(2) . . ?
C38 O1 C35 108.1(4) . . ?
C38 O1 Dy1 130.2(4) . . ?
C35 O1 Dy1 121.1(3) . . ?
C39 O2 C42 108.5(4) . . ?
C39 O2 Dy2 128.0(3) . . ?
C42 O2 Dy2 123.0(3) . . ?
C43 O3 C46 106.4(4) . . ?
C43 O3 Dy3 130.1(4) . . ?
C46 O3 Dy3 123.4(3) . . ?

_refine_diff_density_max         2.269
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.139




_chemical_properties_physical    Air-sensitive,Moisture-sensitive
