# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1858838'
loop_
_audit_author_name
_audit_author_address
'Bulat Gabidullin'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2020-04-15 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            'C102 H152 Dy2 N8 O12'
_chemical_formula_weight         2007.31

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'
N N 0.0061 0.0033 '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'

_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                   12.166(8)
_cell_length_b                   13.986(10)
_cell_length_c                   16.878(12)
_cell_angle_alpha                101.799(9)
_cell_angle_beta                 96.760(9)
_cell_angle_gamma                103.238(9)
_cell_volume                     2695(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1917
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      20.08
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.433
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5137
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97331
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         31.061
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15805
_reflns_number_gt                9716
_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.
;


_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0288P)²+1.1620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15805
_refine_ls_number_parameters     703
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.008
_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 0.4699(4) 0.6821(4) 0.6989(3) 0.0633(15) Uani 1 1 d . . . . .
H1A H 0.5042 0.7505 0.6935 0.095 Uiso 1 1 calc R U . . .
H1B H 0.5304 0.6477 0.7078 0.095 Uiso 1 1 calc R U . . .
H1C H 0.4291 0.6860 0.7457 0.095 Uiso 1 1 calc R U . . .
C2 C 0.3872(4) 0.6238(3) 0.6217(3) 0.0405(11) Uani 1 1 d . . . . .
C3 C 0.4124(4) 0.5868(3) 0.5442(3) 0.0444(11) Uani 1 1 d . . . . .
H3 H 0.4868 0.5920 0.5306 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3113(4) 0.5422(3) 0.4919(3) 0.0369(10) Uani 1 1 d . . . . .
C5 C 0.2882(4) 0.4942(4) 0.4018(3) 0.0527(13) Uani 1 1 d . . . . .
H5A H 0.2418 0.5292 0.3727 0.079 Uiso 1 1 calc R U . . .
H5B H 0.2467 0.4229 0.3922 0.079 Uiso 1 1 calc R U . . .
H5C H 0.3611 0.4991 0.3815 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1092(4) 0.5260(3) 0.5188(2) 0.0320(9) Uani 1 1 d . . . . .
C7 C 0.2944(5) 0.9063(4) 0.5496(3) 0.0545(13) Uani 1 1 d . . . . .
C8 C 0.1961(7) 0.8448(5) 0.4812(3) 0.109(3) Uani 1 1 d . . . . .
H8A H 0.1814 0.7732 0.4820 0.163 Uiso 1 1 calc R U . . .
H8B H 0.2163 0.8536 0.4282 0.163 Uiso 1 1 calc R U . . .
H8C H 0.1272 0.8679 0.4893 0.163 Uiso 1 1 calc R U . . .
C9 C 0.4038(6) 0.8711(5) 0.5378(4) 0.090(2) Uani 1 1 d . . . . .
H9A H 0.3884 0.7985 0.5353 0.136 Uiso 1 1 calc R U . . .
H9B H 0.4654 0.9085 0.5840 0.136 Uiso 1 1 calc R U . . .
H9C H 0.4272 0.8838 0.4865 0.136 Uiso 1 1 calc R U . . .
C10 C 0.3180(6) 1.0172(4) 0.5475(4) 0.0804(19) Uani 1 1 d . . . . .
H10A H 0.3334 1.0245 0.4930 0.121 Uiso 1 1 calc R U . . .
H10B H 0.3847 1.0566 0.5892 0.121 Uiso 1 1 calc R U . . .
H10C H 0.2510 1.0421 0.5588 0.121 Uiso 1 1 calc R U . . .
C11 C 0.2640(4) 0.8848(3) 0.6310(3) 0.0425(11) Uani 1 1 d . . . . .
C12 C 0.2614(4) 0.9615(3) 0.6964(3) 0.0479(12) Uani 1 1 d . . . . .
H12 H 0.2760 1.0283 0.6887 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2386(4) 0.9476(3) 0.7732(3) 0.0501(12) Uani 1 1 d D U . . .
C14 C 0.2411(6) 1.0375(4) 0.8439(3) 0.0671(15) Uani 1 1 d D U . . .
C15 C 0.3144(15) 1.1411(7) 0.8322(8) 0.084(4) Uani 0.62(2) 1 d D U P A 1
H15A H 0.2806 1.1547 0.7814 0.126 Uiso 0.62(2) 1 calc R U P A 1
H15B H 0.3932 1.1369 0.8290 0.126 Uiso 0.62(2) 1 calc R U P A 1
H15C H 0.3149 1.1959 0.8790 0.126 Uiso 0.62(2) 1 calc R U P A 1
C16 C 0.1200(9) 1.0450(13) 0.8450(11) 0.107(5) Uani 0.62(2) 1 d D U P A 1
H16A H 0.0726 0.9811 0.8514 0.160 Uiso 0.62(2) 1 calc R U P A 1
H16B H 0.0895 1.0587 0.7933 0.160 Uiso 0.62(2) 1 calc R U P A 1
H16C H 0.1189 1.1001 0.8910 0.160 Uiso 0.62(2) 1 calc R U P A 1
C17 C 0.3004(16) 1.0247(12) 0.9238(7) 0.090(5) Uani 0.62(2) 1 d D U P A 1
H17A H 0.3018 1.0822 0.9686 0.135 Uiso 0.62(2) 1 calc R U P A 1
H17B H 0.3791 1.0219 0.9188 0.135 Uiso 0.62(2) 1 calc R U P A 1
H17C H 0.2587 0.9619 0.9355 0.135 Uiso 0.62(2) 1 calc R U P A 1
C15' C 0.240(3) 1.1348(12) 0.8192(13) 0.099(7) Uani 0.38(2) 1 d D U P A 2
H15D H 0.3088 1.1569 0.7957 0.148 Uiso 0.38(2) 1 calc R U P A 2
H15E H 0.2392 1.1869 0.8676 0.148 Uiso 0.38(2) 1 calc R U P A 2
H15F H 0.1716 1.1241 0.7781 0.148 Uiso 0.38(2) 1 calc R U P A 2
C16' C 0.1283(15) 1.0021(15) 0.8779(13) 0.081(5) Uani 0.38(2) 1 d D U P A 2
H16D H 0.0630 0.9781 0.8325 0.121 Uiso 0.38(2) 1 calc R U P A 2
H16E H 0.1170 1.0590 0.9180 0.121 Uiso 0.38(2) 1 calc R U P A 2
H16F H 0.1342 0.9470 0.9046 0.121 Uiso 0.38(2) 1 calc R U P A 2
C17' C 0.3412(19) 1.048(2) 0.9112(13) 0.078(6) Uani 0.38(2) 1 d D U P A 2
H17D H 0.4134 1.0654 0.8905 0.118 Uiso 0.38(2) 1 calc R U P A 2
H17E H 0.3337 0.9836 0.9274 0.118 Uiso 0.38(2) 1 calc R U P A 2
H17F H 0.3410 1.1012 0.9588 0.118 Uiso 0.38(2) 1 calc R U P A 2
C18 C -0.1463(4) 0.8267(4) 0.6182(3) 0.0503(12) Uani 1 1 d . . . . .
C19 C -0.1451(5) 0.7720(5) 0.5303(3) 0.0754(18) Uani 1 1 d . . . . .
H19A H -0.1930 0.7024 0.5188 0.113 Uiso 1 1 calc R U . . .
H19B H -0.0663 0.7710 0.5240 0.113 Uiso 1 1 calc R U . . .
H19C H -0.1751 0.8074 0.4918 0.113 Uiso 1 1 calc R U . . .
C20 C -0.0748(5) 0.9365(4) 0.6341(4) 0.082(2) Uani 1 1 d . . . . .
H20A H -0.1059 0.9691 0.5937 0.123 Uiso 1 1 calc R U . . .
H20B H 0.0049 0.9374 0.6291 0.123 Uiso 1 1 calc R U . . .
H20C H -0.0777 0.9731 0.6895 0.123 Uiso 1 1 calc R U . . .
C21 C -0.2700(5) 0.8243(5) 0.6283(4) 0.0771(18) Uani 1 1 d . . . . .
H21A H -0.2707 0.8664 0.6822 0.116 Uiso 1 1 calc R U . . .
H21B H -0.3130 0.7545 0.6242 0.116 Uiso 1 1 calc R U . . .
H21C H -0.3057 0.8503 0.5851 0.116 Uiso 1 1 calc R U . . .
C22 C -0.0846(4) 0.7779(3) 0.6780(3) 0.0438(11) Uani 1 1 d . . . . .
C23 C -0.1265(4) 0.7624(4) 0.7490(3) 0.0487(12) Uani 1 1 d . . . . .
H23 H -0.1947 0.7813 0.7591 0.058 Uiso 1 1 calc R U . . .
C24 C -0.0727(4) 0.7202(3) 0.8064(3) 0.0439(11) Uani 1 1 d D U . . .
C25 C -0.1212(5) 0.7061(4) 0.8843(3) 0.0637(14) Uani 1 1 d D U . . .
C26 C -0.168(4) 0.794(2) 0.919(2) 0.080(8) Uani 0.149(8) 1 d D U P B 1
H26A H -0.1098 0.8576 0.9243 0.120 Uiso 0.149(8) 1 calc R U P B 1
H26B H -0.1872 0.7892 0.9728 0.120 Uiso 0.149(8) 1 calc R U P B 1
H26C H -0.2368 0.7925 0.8816 0.120 Uiso 0.149(8) 1 calc R U P B 1
C27 C -0.227(2) 0.609(2) 0.8522(18) 0.070(7) Uani 0.149(8) 1 d D U P B 1
H27A H -0.2853 0.6245 0.8154 0.105 Uiso 0.149(8) 1 calc R U P B 1
H27B H -0.2589 0.5904 0.8990 0.105 Uiso 0.149(8) 1 calc R U P B 1
H27C H -0.2007 0.5532 0.8222 0.105 Uiso 0.149(8) 1 calc R U P B 1
C28 C -0.037(3) 0.682(3) 0.9440(17) 0.073(8) Uani 0.149(8) 1 d D U P B 1
H28A H 0.0307 0.7394 0.9630 0.110 Uiso 0.149(8) 1 calc R U P B 1
H28B H -0.0146 0.6221 0.9172 0.110 Uiso 0.149(8) 1 calc R U P B 1
H28C H -0.0727 0.6681 0.9912 0.110 Uiso 0.149(8) 1 calc R U P B 1
C26' C -0.0345(7) 0.7834(7) 0.9563(4) 0.096(3) Uani 0.851(8) 1 d D U P B 2
H26D H 0.0420 0.7722 0.9549 0.145 Uiso 0.851(8) 1 calc R U P B 2
H26E H -0.0579 0.7748 1.0085 0.145 Uiso 0.851(8) 1 calc R U P B 2
H26F H -0.0325 0.8522 0.9509 0.145 Uiso 0.851(8) 1 calc R U P B 2
C27' C -0.2388(8) 0.7260(9) 0.8870(5) 0.105(3) Uani 0.851(8) 1 d D U P B 2
H27D H -0.2349 0.7955 0.8827 0.157 Uiso 0.851(8) 1 calc R U P B 2
H27E H -0.2627 0.7168 0.9390 0.157 Uiso 0.851(8) 1 calc R U P B 2
H27F H -0.2944 0.6786 0.8411 0.157 Uiso 0.851(8) 1 calc R U P B 2
C28' C -0.1205(9) 0.6009(6) 0.8956(6) 0.106(3) Uani 0.851(8) 1 d D U P B 2
H28D H -0.1731 0.5498 0.8500 0.159 Uiso 0.851(8) 1 calc R U P B 2
H28E H -0.1452 0.5932 0.9476 0.159 Uiso 0.851(8) 1 calc R U P B 2
H28F H -0.0428 0.5921 0.8963 0.159 Uiso 0.851(8) 1 calc R U P B 2
C33 C 0.1100(4) 0.4831(3) 0.7750(3) 0.0470(11) Uani 1 1 d D U . . .
C29 C 0.0383(5) 0.3731(4) 0.7561(3) 0.0655(15) Uani 1 1 d D U . . .
C30 C -0.0827(15) 0.371(2) 0.748(2) 0.093(7) Uani 0.41(2) 1 d D U P C 1
H30A H -0.1290 0.3049 0.7161 0.140 Uiso 0.41(2) 1 calc R U P C 1
H30B H -0.0968 0.4237 0.7207 0.140 Uiso 0.41(2) 1 calc R U P C 1
H30C H -0.1036 0.3846 0.8032 0.140 Uiso 0.41(2) 1 calc R U P C 1
C31 C 0.078(2) 0.3119(12) 0.8138(14) 0.092(7) Uani 0.41(2) 1 d D U P C 1
H31A H 0.0700 0.3415 0.8701 0.139 Uiso 0.41(2) 1 calc R U P C 1
H31B H 0.1585 0.3132 0.8120 0.139 Uiso 0.41(2) 1 calc R U P C 1
H31C H 0.0310 0.2418 0.7965 0.139 Uiso 0.41(2) 1 calc R U P C 1
C32 C 0.065(2) 0.3181(16) 0.6691(11) 0.088(6) Uani 0.41(2) 1 d D U P C 1
H32A H 0.0422 0.2446 0.6623 0.132 Uiso 0.41(2) 1 calc R U P C 1
H32B H 0.1470 0.3402 0.6680 0.132 Uiso 0.41(2) 1 calc R U P C 1
H32C H 0.0213 0.3361 0.6243 0.132 Uiso 0.41(2) 1 calc R U P C 1
C30' C 0.0901(15) 0.3073(11) 0.7031(13) 0.098(5) Uani 0.59(2) 1 d D U P C 2
H30D H 0.1027 0.3329 0.6541 0.146 Uiso 0.59(2) 1 calc R U P C 2
H30E H 0.0390 0.2387 0.6865 0.146 Uiso 0.59(2) 1 calc R U P C 2
H30F H 0.1637 0.3058 0.7328 0.146 Uiso 0.59(2) 1 calc R U P C 2
C31' C -0.0854(11) 0.3671(13) 0.7119(11) 0.080(4) Uani 0.59(2) 1 d D U P C 2
H31D H -0.0810 0.3817 0.6578 0.120 Uiso 0.59(2) 1 calc R U P C 2
H31E H -0.1170 0.4168 0.7451 0.120 Uiso 0.59(2) 1 calc R U P C 2
H31F H -0.1351 0.2990 0.7051 0.120 Uiso 0.59(2) 1 calc R U P C 2
C32' C 0.0158(19) 0.3383(14) 0.8375(9) 0.111(6) Uani 0.59(2) 1 d D U P C 2
H32D H -0.0318 0.2684 0.8233 0.167 Uiso 0.59(2) 1 calc R U P C 2
H32E H -0.0240 0.3826 0.8688 0.167 Uiso 0.59(2) 1 calc R U P C 2
H32F H 0.0891 0.3424 0.8708 0.167 Uiso 0.59(2) 1 calc R U P C 2
C34 C 0.1874(4) 0.5271(4) 0.8487(3) 0.0533(13) Uani 1 1 d . . . . .
H34 H 0.1883 0.4884 0.8888 0.064 Uiso 1 1 calc R U . . .
C35 C 0.2626(4) 0.6222(4) 0.8680(3) 0.0461(11) Uani 1 1 d D U . . .
C36 C 0.3446(5) 0.6638(4) 0.9511(3) 0.0664(15) Uani 1 1 d D U . . .
C37 C 0.3151(14) 0.7550(12) 0.9936(8) 0.127(6) Uani 0.616(10) 1 d D U P D 1
H37A H 0.3698 0.7868 1.0448 0.191 Uiso 0.616(10) 1 calc R U P D 1
H37B H 0.2375 0.7362 1.0060 0.191 Uiso 0.616(10) 1 calc R U P D 1
H37C H 0.3184 0.8027 0.9582 0.191 Uiso 0.616(10) 1 calc R U P D 1
C38 C 0.3435(15) 0.5831(11) 1.0012(8) 0.137(6) Uani 0.616(10) 1 d D U P D 1
H38A H 0.3535 0.5215 0.9663 0.206 Uiso 0.616(10) 1 calc R U P D 1
H38B H 0.2702 0.5677 1.0207 0.206 Uiso 0.616(10) 1 calc R U P D 1
H38C H 0.4063 0.6087 1.0483 0.206 Uiso 0.616(10) 1 calc R U P D 1
C39 C 0.4668(9) 0.6939(11) 0.9331(6) 0.094(4) Uani 0.616(10) 1 d D U P D 1
H39A H 0.5220 0.7074 0.9839 0.141 Uiso 0.616(10) 1 calc R U P D 1
H39B H 0.4769 0.7549 0.9118 0.141 Uiso 0.616(10) 1 calc R U P D 1
H39C H 0.4795 0.6386 0.8922 0.141 Uiso 0.616(10) 1 calc R U P D 1
C37' C 0.4194(19) 0.5970(17) 0.9624(13) 0.113(7) Uani 0.384(10) 1 d D U P D 2
H37D H 0.4661 0.6212 1.0175 0.169 Uiso 0.384(10) 1 calc R U P D 2
H37E H 0.4697 0.5971 0.9211 0.169 Uiso 0.384(10) 1 calc R U P D 2
H37F H 0.3723 0.5280 0.9562 0.169 Uiso 0.384(10) 1 calc R U P D 2
C38' C 0.409(2) 0.7752(13) 0.9619(12) 0.123(7) Uani 0.384(10) 1 d D U P D 2
H38D H 0.4288 0.7859 0.9092 0.184 Uiso 0.384(10) 1 calc R U P D 2
H38E H 0.4791 0.7920 1.0026 0.184 Uiso 0.384(10) 1 calc R U P D 2
H38F H 0.3598 0.8187 0.9807 0.184 Uiso 0.384(10) 1 calc R U P D 2
C39' C 0.2678(15) 0.6615(18) 1.0182(8) 0.099(6) Uani 0.384(10) 1 d D U P D 2
H39D H 0.3149 0.6956 1.0722 0.149 Uiso 0.384(10) 1 calc R U P D 2
H39E H 0.2315 0.5911 1.0177 0.149 Uiso 0.384(10) 1 calc R U P D 2
H39F H 0.2084 0.6963 1.0071 0.149 Uiso 0.384(10) 1 calc R U P D 2
C40 C 0.4526(7) 0.7066(5) 0.3246(5) 0.097(2) Uani 1 1 d . . . . .
H40 H 0.4097 0.7524 0.3445 0.116 Uiso 1 1 calc R U . . .
C41 C 0.5414(7) 0.6961(5) 0.3751(4) 0.088(2) Uani 1 1 d . . . . .
H41 H 0.5602 0.7341 0.4306 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6046(6) 0.6308(6) 0.3469(5) 0.092(2) Uani 1 1 d . . . . .
H42 H 0.6671 0.6238 0.3827 0.111 Uiso 1 1 calc R U . . .
C43 C 0.5774(7) 0.5754(6) 0.2667(5) 0.101(2) Uani 1 1 d . . . . .
H43 H 0.6210 0.5306 0.2461 0.121 Uiso 1 1 calc R U . . .
C44 C 0.4865(8) 0.5863(6) 0.2174(4) 0.118(3) Uani 1 1 d . . . . .
H44 H 0.4656 0.5475 0.1622 0.142 Uiso 1 1 calc R U . . .
C45 C 0.4247(7) 0.6520(6) 0.2458(5) 0.110(3) Uani 1 1 d . . . . .
H45 H 0.3622 0.6594 0.2103 0.132 Uiso 1 1 calc R U . . .
C46 C 0.7162(11) 0.1039(6) 0.7718(6) 0.130(3) Uani 1 1 d . . . . .
H46 H 0.7427 0.1539 0.7430 0.156 Uiso 1 1 calc R U . . .
C47 C 0.7906(7) 0.0834(6) 0.8296(6) 0.108(3) Uani 1 1 d . . . . .
H47 H 0.8694 0.1190 0.8417 0.129 Uiso 1 1 calc R U . . .
C48 C 0.7498(8) 0.0118(6) 0.8691(4) 0.097(2) Uani 1 1 d . . . . .
H48 H 0.8004 -0.0025 0.9097 0.116 Uiso 1 1 calc R U . . .
C49 C 0.6375(7) -0.0402(6) 0.8518(5) 0.098(2) Uani 1 1 d . . . . .
H49 H 0.6111 -0.0913 0.8796 0.118 Uiso 1 1 calc R U . . .
C50 C 0.5639(6) -0.0204(5) 0.7963(5) 0.093(2) Uani 1 1 d . . . . .
H50 H 0.4852 -0.0561 0.7852 0.112 Uiso 1 1 calc R U . . .
C51 C 0.6029(10) 0.0510(7) 0.7561(5) 0.122(3) Uani 1 1 d . . . . .
H51 H 0.5509 0.0649 0.7162 0.147 Uiso 1 1 calc R U . . .
Dy1 Dy 0.14979(2) 0.69770(2) 0.71356(2) 0.03543(7) Uani 1 1 d . . . . .
N1 N 0.2755(3) 0.6043(3) 0.6201(2) 0.0367(8) Uani 1 1 d . . . . .
N2 N 0.2273(3) 0.5531(2) 0.53998(19) 0.0340(8) Uani 1 1 d . . . . .
N3 N 0.0506(3) 0.5723(2) 0.56911(19) 0.0350(8) Uani 1 1 d . . . . .
N4 N -0.0624(3) 0.5460(2) 0.5504(2) 0.0368(8) Uani 1 1 d . . . . .
O1 O 0.2405(3) 0.7914(2) 0.63230(18) 0.0473(8) Uani 1 1 d . . . . .
O2 O 0.2154(3) 0.8618(2) 0.78968(18) 0.0526(9) Uani 1 1 d . . . . .
O3 O 0.0047(3) 0.7553(2) 0.65763(17) 0.0438(8) Uani 1 1 d . . . . .
O4 O 0.0176(3) 0.6920(2) 0.79872(18) 0.0499(8) Uani 1 1 d . . . . .
O5 O 0.0965(3) 0.5281(2) 0.71861(17) 0.0443(8) Uani 1 1 d . . . . .
O6 O 0.2721(3) 0.6813(2) 0.81974(17) 0.0438(8) Uani 1 1 d . . . . .


_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 C2 1.502(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.319(5) . ?
C2 C3 1.401(6) . ?
C3 C4 1.360(6) . ?
C3 H3 0.9500 . ?
C4 N2 1.393(5) . ?
C4 C5 1.496(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.334(5) . ?
C6 N4 1.342(5) 2_566 ?
C6 N2 1.382(5) . ?
C7 C8 1.516(8) . ?
C7 C10 1.521(7) . ?
C7 C11 1.533(6) . ?
C7 C9 1.542(8) . ?
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 O1 1.276(5) . ?
C11 C12 1.382(6) . ?
C12 C13 1.398(6) . ?
C12 H12 0.9500 . ?
C13 O2 1.263(5) . ?
C13 C14 1.539(7) . ?
C14 C15' 1.505(13) . ?
C14 C16 1.502(11) . ?
C14 C17 1.517(10) . ?
C14 C17' 1.524(14) . ?
C14 C16' 1.565(14) . ?
C14 C15 1.581(11) . ?
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 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18 C19 1.527(7) . ?
C18 C21 1.528(7) . ?
C18 C20 1.534(7) . ?
C18 C22 1.545(6) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O3 1.265(5) . ?
C22 C23 1.393(6) . ?
C23 C24 1.405(6) . ?
C23 H23 0.9500 . ?
C24 O4 1.262(5) . ?
C24 C25 1.534(7) . ?
C25 C28 1.495(17) . ?
C25 C26 1.509(18) . ?
C25 C27' 1.522(9) . ?
C25 C28' 1.523(8) . ?
C25 C26' 1.548(9) . ?
C25 C27 1.585(18) . ?
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 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C33 O5 1.259(5) . ?
C33 C34 1.400(6) . ?
C33 C29 1.533(7) . ?
C29 C30' 1.452(14) . ?
C29 C30 1.456(16) . ?
C29 C31 1.527(13) . ?
C29 C31' 1.575(12) . ?
C29 C32' 1.580(12) . ?
C29 C32 1.617(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C34 C35 1.381(7) . ?
C34 H34 0.9500 . ?
C35 O6 1.270(5) . ?
C35 C36 1.541(6) . ?
C36 C37 1.470(11) . ?
C36 C37' 1.470(14) . ?
C36 C39 1.533(11) . ?
C36 C38' 1.538(15) . ?
C36 C38 1.541(11) . ?
C36 C39' 1.551(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40 C41 1.350(9) . ?
C40 C45 1.352(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(10) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.370(11) . ?
C46 C51 1.373(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.348(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.358(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.333(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.347(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
Dy1 O6 2.275(3) . ?
Dy1 O4 2.278(3) . ?
Dy1 O3 2.285(3) . ?
Dy1 O1 2.290(3) . ?
Dy1 O2 2.296(3) . ?
Dy1 O5 2.334(3) . ?
Dy1 N3 2.658(4) . ?
Dy1 N1 2.678(4) . ?
N1 N2 1.382(4) . ?
N3 N4 1.320(5) . ?
N4 C6 1.342(5) 2_566 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.2(4) . . ?
N1 C2 C1 121.0(4) . . ?
C3 C2 C1 127.8(5) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 N2 104.8(4) . . ?
C3 C4 C5 130.2(4) . . ?
N2 C4 C5 125.0(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N4 125.1(4) . 2_566 ?
N3 C6 N2 117.6(4) . . ?
N4 C6 N2 117.3(4) 2_566 . ?
C8 C7 C10 109.3(5) . . ?
C8 C7 C11 108.2(4) . . ?
C10 C7 C11 114.3(4) . . ?
C8 C7 C9 110.2(5) . . ?
C10 C7 C9 108.5(5) . . ?
C11 C7 C9 106.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 123.7(4) . . ?
O1 C11 C7 114.6(4) . . ?
C12 C11 C7 121.7(4) . . ?
C11 C12 C13 124.6(4) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
O2 C13 C12 123.1(4) . . ?
O2 C13 C14 115.4(4) . . ?
C12 C13 C14 121.4(4) . . ?
C16 C14 C17 114.1(9) . . ?
C15' C14 C17' 113.5(13) . . ?
C15' C14 C13 115.2(9) . . ?
C16 C14 C13 107.9(6) . . ?
C17 C14 C13 109.8(7) . . ?
C17' C14 C13 107.9(11) . . ?
C15' C14 C16' 108.3(11) . . ?
C17' C14 C16' 107.3(12) . . ?
C13 C14 C16' 104.1(8) . . ?
C16 C14 C15 108.0(8) . . ?
C17 C14 C15 104.8(8) . . ?
C13 C14 C15 112.2(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14 C17' H17D 109.5 . . ?
C14 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C14 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19 C18 C21 109.0(5) . . ?
C19 C18 C20 108.8(5) . . ?
C21 C18 C20 110.0(4) . . ?
C19 C18 C22 108.5(4) . . ?
C21 C18 C22 114.2(4) . . ?
C20 C18 C22 106.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 C23 124.2(4) . . ?
O3 C22 C18 115.1(4) . . ?
C23 C22 C18 120.7(4) . . ?
C22 C23 C24 123.2(4) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
O4 C24 C23 123.6(4) . . ?
O4 C24 C25 115.2(4) . . ?
C23 C24 C25 121.3(4) . . ?
C28 C25 C26 115.2(19) . . ?
C27' C25 C28' 111.8(7) . . ?
C28 C25 C24 111.3(13) . . ?
C26 C25 C24 110.7(14) . . ?
C27' C25 C24 114.7(5) . . ?
C28' C25 C24 108.8(5) . . ?
C27' C25 C26' 108.5(6) . . ?
C28' C25 C26' 107.2(6) . . ?
C24 C25 C26' 105.5(5) . . ?
C28 C25 C27 107.7(18) . . ?
C26 C25 C27 107.5(19) . . ?
C24 C25 C27 103.6(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26' H26D 109.5 . . ?
C25 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25 C27' H27D 109.5 . . ?
C25 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C25 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25 C28' H28D 109.5 . . ?
C25 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C25 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O5 C33 C34 123.6(4) . . ?
O5 C33 C29 115.0(4) . . ?
C34 C33 C29 121.4(4) . . ?
C30 C29 C31 115.2(12) . . ?
C30' C29 C33 110.5(8) . . ?
C30 C29 C33 109.0(11) . . ?
C31 C29 C33 114.0(8) . . ?
C30' C29 C31' 109.6(9) . . ?
C33 C29 C31' 108.3(7) . . ?
C30' C29 C32' 113.2(8) . . ?
C33 C29 C32' 111.5(7) . . ?
C31' C29 C32' 103.4(9) . . ?
C30 C29 C32 109.8(12) . . ?
C31 C29 C32 102.3(10) . . ?
C33 C29 C32 105.9(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30' H30D 109.5 . . ?
C29 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29 C31' H31D 109.5 . . ?
C29 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C29 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C29 C32' H32D 109.5 . . ?
C29 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C29 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C35 C34 C33 125.4(4) . . ?
C35 C34 H34 117.3 . . ?
C33 C34 H34 117.3 . . ?
O6 C35 C34 124.0(4) . . ?
O6 C35 C36 114.6(4) . . ?
C34 C35 C36 121.4(4) . . ?
C37 C36 C39 109.0(9) . . ?
C37' C36 C38' 114.3(13) . . ?
C37 C36 C38 114.4(9) . . ?
C39 C36 C38 106.1(8) . . ?
C37 C36 C35 107.2(6) . . ?
C37' C36 C35 110.6(8) . . ?
C39 C36 C35 107.5(5) . . ?
C38' C36 C35 111.4(7) . . ?
C38 C36 C35 112.3(6) . . ?
C37' C36 C39' 107.3(11) . . ?
C38' C36 C39' 106.6(12) . . ?
C35 C36 C39' 106.2(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37' H37D 109.5 . . ?
C36 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C36 C38' H38D 109.5 . . ?
C36 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C36 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C36 C39' H39D 109.5 . . ?
C36 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C36 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C41 C40 C45 120.1(7) . . ?
C41 C40 H40 120.0 . . ?
C45 C40 H40 120.0 . . ?
C40 C41 C42 120.4(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 119.9(7) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 118.5(7) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C45 121.2(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 119.9(7) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C51 119.0(8) . . ?
C47 C46 H46 120.5 . . ?
C51 C46 H46 120.5 . . ?
C48 C47 C46 118.7(8) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C47 C48 C49 121.1(7) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C50 C49 C48 120.9(8) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.0(8) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C46 121.3(7) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
O6 Dy1 O4 86.38(12) . . ?
O6 Dy1 O3 153.97(11) . . ?
O4 Dy1 O3 72.69(11) . . ?
O6 Dy1 O1 113.08(12) . . ?
O4 Dy1 O1 143.61(11) . . ?
O3 Dy1 O1 78.48(12) . . ?
O6 Dy1 O2 78.43(11) . . ?
O4 Dy1 O2 82.35(12) . . ?
O3 Dy1 O2 83.49(12) . . ?
O1 Dy1 O2 72.64(12) . . ?
O6 Dy1 O5 73.56(10) . . ?
O4 Dy1 O5 75.93(11) . . ?
O3 Dy1 O5 114.50(11) . . ?
O1 Dy1 O5 137.68(10) . . ?
O2 Dy1 O5 145.31(11) . . ?
O6 Dy1 N3 131.62(10) . . ?
O4 Dy1 N3 108.03(13) . . ?
O3 Dy1 N3 71.23(11) . . ?
O1 Dy1 N3 82.43(12) . . ?
O2 Dy1 N3 147.57(10) . . ?
O5 Dy1 N3 66.30(10) . . ?
O6 Dy1 N1 84.02(11) . . ?
O4 Dy1 N1 149.81(11) . . ?
O3 Dy1 N1 121.76(11) . . ?
O1 Dy1 N1 65.79(11) . . ?
O2 Dy1 N1 123.25(12) . . ?
O5 Dy1 N1 73.90(11) . . ?
N3 Dy1 N1 60.15(11) . . ?
C2 N1 N2 105.0(3) . . ?
C2 N1 Dy1 131.3(3) . . ?
N2 N1 Dy1 118.9(2) . . ?
C6 N2 N1 118.1(3) . . ?
C6 N2 C4 130.4(3) . . ?
N1 N2 C4 111.3(3) . . ?
N4 N3 C6 118.3(3) . . ?
N4 N3 Dy1 118.7(2) . . ?
C6 N3 Dy1 122.6(3) . . ?
N3 N4 C6 116.6(3) . 2_566 ?
C11 O1 Dy1 134.9(3) . . ?
C13 O2 Dy1 135.0(3) . . ?
C22 O3 Dy1 137.5(3) . . ?
C24 O4 Dy1 138.2(3) . . ?
C33 O5 Dy1 133.1(3) . . ?
C35 O6 Dy1 133.1(3) . . ?

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
N1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C2 C3 C4 N2 -0.4(4) . . . . ?
C2 C3 C4 C5 177.5(4) . . . . ?
C8 C7 C11 O1 55.9(6) . . . . ?
C10 C7 C11 O1 177.8(5) . . . . ?
C9 C7 C11 O1 -62.5(6) . . . . ?
C8 C7 C11 C12 -123.2(6) . . . . ?
C10 C7 C11 C12 -1.2(7) . . . . ?
C9 C7 C11 C12 118.4(5) . . . . ?
O1 C11 C12 C13 3.5(8) . . . . ?
C7 C11 C12 C13 -177.5(5) . . . . ?
C11 C12 C13 O2 -1.7(8) . . . . ?
C11 C12 C13 C14 178.0(5) . . . . ?
O2 C13 C14 C15' -165.8(17) . . . . ?
C12 C13 C14 C15' 14.5(18) . . . . ?
O2 C13 C14 C16 -83.1(11) . . . . ?
C12 C13 C14 C16 97.2(11) . . . . ?
O2 C13 C14 C17 41.8(10) . . . . ?
C12 C13 C14 C17 -137.9(9) . . . . ?
O2 C13 C14 C17' 66.3(13) . . . . ?
C12 C13 C14 C17' -113.4(13) . . . . ?
O2 C13 C14 C16' -47.4(11) . . . . ?
C12 C13 C14 C16' 132.9(11) . . . . ?
O2 C13 C14 C15 158.0(8) . . . . ?
C12 C13 C14 C15 -21.7(10) . . . . ?
C19 C18 C22 O3 40.6(6) . . . . ?
C21 C18 C22 O3 162.5(4) . . . . ?
C20 C18 C22 O3 -76.2(5) . . . . ?
C19 C18 C22 C23 -140.2(5) . . . . ?
C21 C18 C22 C23 -18.3(7) . . . . ?
C20 C18 C22 C23 103.1(6) . . . . ?
O3 C22 C23 C24 0.5(8) . . . . ?
C18 C22 C23 C24 -178.7(4) . . . . ?
C22 C23 C24 O4 -0.4(8) . . . . ?
C22 C23 C24 C25 179.1(5) . . . . ?
O4 C24 C25 C28 12(2) . . . . ?
C23 C24 C25 C28 -167.5(19) . . . . ?
O4 C24 C25 C26 142(2) . . . . ?
C23 C24 C25 C26 -38(2) . . . . ?
O4 C24 C25 C27' -171.6(6) . . . . ?
C23 C24 C25 C27' 8.8(8) . . . . ?
O4 C24 C25 C28' -45.7(7) . . . . ?
C23 C24 C25 C28' 134.8(6) . . . . ?
O4 C24 C25 C26' 69.1(6) . . . . ?
C23 C24 C25 C26' -110.5(6) . . . . ?
O4 C24 C25 C27 -103.4(16) . . . . ?
C23 C24 C25 C27 77.0(16) . . . . ?
O5 C33 C29 C30' 78.7(10) . . . . ?
C34 C33 C29 C30' -99.0(10) . . . . ?
O5 C33 C29 C30 -65.1(15) . . . . ?
C34 C33 C29 C30 117.2(14) . . . . ?
O5 C33 C29 C31 164.6(14) . . . . ?
C34 C33 C29 C31 -13.1(15) . . . . ?
O5 C33 C29 C31' -41.3(9) . . . . ?
C34 C33 C29 C31' 141.0(9) . . . . ?
O5 C33 C29 C32' -154.5(11) . . . . ?
C34 C33 C29 C32' 27.8(12) . . . . ?
O5 C33 C29 C32 53.0(12) . . . . ?
C34 C33 C29 C32 -124.7(11) . . . . ?
O5 C33 C34 C35 -3.5(8) . . . . ?
C29 C33 C34 C35 174.0(5) . . . . ?
C33 C34 C35 O6 -1.3(8) . . . . ?
C33 C34 C35 C36 179.9(5) . . . . ?
O6 C35 C36 C37 62.9(10) . . . . ?
C34 C35 C36 C37 -118.3(10) . . . . ?
O6 C35 C36 C37' -120.3(13) . . . . ?
C34 C35 C36 C37' 58.6(13) . . . . ?
O6 C35 C36 C39 -54.3(7) . . . . ?
C34 C35 C36 C39 124.6(7) . . . . ?
O6 C35 C36 C38' 8.0(14) . . . . ?
C34 C35 C36 C38' -173.2(13) . . . . ?
O6 C35 C36 C38 -170.6(9) . . . . ?
C34 C35 C36 C38 8.2(11) . . . . ?
O6 C35 C36 C39' 123.6(10) . . . . ?
C34 C35 C36 C39' -57.6(11) . . . . ?
C45 C40 C41 C42 0.6(12) . . . . ?
C40 C41 C42 C43 -0.1(11) . . . . ?
C41 C42 C43 C44 -0.8(12) . . . . ?
C42 C43 C44 C45 1.4(14) . . . . ?
C41 C40 C45 C44 0.0(13) . . . . ?
C43 C44 C45 C40 -1.0(14) . . . . ?
C51 C46 C47 C48 0.1(14) . . . . ?
C46 C47 C48 C49 0.6(12) . . . . ?
C47 C48 C49 C50 -1.3(12) . . . . ?
C48 C49 C50 C51 1.2(12) . . . . ?
C49 C50 C51 C46 -0.5(13) . . . . ?
C47 C46 C51 C50 -0.1(15) . . . . ?
C3 C2 N1 N2 0.3(4) . . . . ?
C1 C2 N1 N2 178.3(4) . . . . ?
C3 C2 N1 Dy1 -154.0(3) . . . . ?
C1 C2 N1 Dy1 23.9(6) . . . . ?
N3 C6 N2 N1 17.0(5) . . . . ?
N4 C6 N2 N1 -162.1(3) 2_566 . . . ?
N3 C6 N2 C4 -159.1(4) . . . . ?
N4 C6 N2 C4 21.8(6) 2_566 . . . ?
C2 N1 N2 C6 -177.4(3) . . . . ?
Dy1 N1 N2 C6 -19.2(4) . . . . ?
C2 N1 N2 C4 -0.6(4) . . . . ?
Dy1 N1 N2 C4 157.6(2) . . . . ?
C3 C4 N2 C6 176.9(4) . . . . ?
C5 C4 N2 C6 -1.2(6) . . . . ?
C3 C4 N2 N1 0.7(4) . . . . ?
C5 C4 N2 N1 -177.4(4) . . . . ?
N4 C6 N3 N4 0.1(6) 2_566 . . . ?
N2 C6 N3 N4 -178.9(3) . . . . ?
N4 C6 N3 Dy1 172.4(3) 2_566 . . . ?
N2 C6 N3 Dy1 -6.6(4) . . . . ?
C6 N3 N4 C6 -0.1(5) . . . 2_566 ?
Dy1 N3 N4 C6 -172.7(2) . . . 2_566 ?
C12 C11 O1 Dy1 16.5(7) . . . . ?
C7 C11 O1 Dy1 -162.5(3) . . . . ?
C12 C13 O2 Dy1 -20.3(8) . . . . ?
C14 C13 O2 Dy1 160.0(4) . . . . ?
C23 C22 O3 Dy1 -6.4(8) . . . . ?
C18 C22 O3 Dy1 172.8(3) . . . . ?
C23 C24 O4 Dy1 6.4(8) . . . . ?
C25 C24 O4 Dy1 -173.2(3) . . . . ?
C34 C33 O5 Dy1 -15.1(7) . . . . ?
C29 C33 O5 Dy1 167.3(3) . . . . ?
C34 C35 O6 Dy1 25.6(7) . . . . ?
C36 C35 O6 Dy1 -155.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1C O6 0.98 2.40 3.332(7) 159.1 .
C1 H1C O6 0.98 2.40 3.332(7) 159.1 .
C1 H1C O6 0.98 2.40 3.332(7) 159.1 .

_refine_diff_density_max         1.816
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.113









_vrf_PLAT331_shelx               
;
PROBLEM: Small Average Phenyl C-C Dist C40    -C45          1.36 Ang.      
RESPONSE: The benzene molecule is disordered due to thermal motion,
so the bond distances appear shorter.
;
####################################################################### 
# 
# 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_Y-Compound
_database_code_depnum_ccdc_archive 'CCDC 1976893'
loop_
_audit_author_name
_audit_author_address
'Niki Mavragani'
;Department of Chemistry and Biomolecular Sciences, Faculty of Science, University of Ottawa
Canada
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H104 N16 O8 Y2'
_chemical_formula_sum            'C68 H104 N16 O8 Y2'
_chemical_formula_weight         1451.49

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   17.4124(15)
_cell_length_b                   17.4124(15)
_cell_length_c                   22.0275(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5783.8(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      27.955

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2298
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.557
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70855
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.350
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9588
_reflns_number_gt                7790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  "SHELXL-2018/3 (Sheldrick, 2018)'"
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'


_refine_special_details          
'The crystal structure exhibited inversion twinning with a 53:47 domain ratio.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+1.3940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.468(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9588
_refine_ls_number_parameters     472
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.030
_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
Y1 Y 0.72945(2) 0.95746(2) 0.46076(2) 0.02588(8) Uani 1 1 d . . . . .
C1 C 0.4801(3) 0.7569(3) 0.4505(2) 0.0584(13) Uani 1 1 d . . . . .
H1A H 0.511379 0.818525 0.436327 0.088 Uiso 1 1 calc R U . . .
H1B H 0.425944 0.745020 0.471896 0.088 Uiso 1 1 calc R U . . .
H1C H 0.464638 0.716920 0.415595 0.088 Uiso 1 1 calc R U . . .
C2 C 0.5391(2) 0.7420(2) 0.49287(18) 0.0392(9) Uani 1 1 d . . . . .
C3 C 0.5166(3) 0.6659(3) 0.52675(19) 0.0447(10) Uani 1 1 d . . . . .
H3 H 0.459947 0.613880 0.528581 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5912(3) 0.6802(2) 0.55676(16) 0.0346(8) Uani 1 1 d . . . . .
C5 C 0.6039(3) 0.6207(3) 0.59888(18) 0.0440(10) Uani 1 1 d . . . . .
H5A H 0.642069 0.601300 0.579626 0.066 Uiso 1 1 calc R U . . .
H5B H 0.546241 0.568871 0.608345 0.066 Uiso 1 1 calc R U . . .
H5C H 0.631824 0.652796 0.636424 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7471(2) 0.8107(2) 0.55296(13) 0.0228(7) Uani 1 1 d . . . . .
C7 C 0.9122(2) 0.8951(2) 0.56918(13) 0.0248(7) Uani 1 1 d . . . . .
C8 C 1.0347(3) 1.0945(3) 0.60356(19) 0.0474(11) Uani 1 1 d . . . . .
H8A H 1.084841 1.146792 0.621874 0.071 Uiso 1 1 calc R U . . .
H8B H 0.985578 1.067648 0.632662 0.071 Uiso 1 1 calc R U . . .
H8C H 1.015358 1.112090 0.566958 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0624(3) 1.0286(3) 0.58706(17) 0.0364(9) Uani 1 1 d . . . . .
C10 C 1.1447(3) 1.0393(3) 0.58085(19) 0.0461(10) Uani 1 1 d . . . . .
H10 H 1.199277 1.093030 0.586101 0.055 Uiso 1 1 calc R U . . .
C11 C 1.1346(3) 0.9568(3) 0.56531(17) 0.0406(9) Uani 1 1 d . . . . .
C12 C 1.2059(3) 0.9358(3) 0.5507(2) 0.0545(12) Uani 1 1 d . . . . .
H12A H 1.179200 0.872157 0.542703 0.082 Uiso 1 1 calc R U . . .
H12B H 1.246800 0.952254 0.585097 0.082 Uiso 1 1 calc R U . . .
H12C H 1.238421 0.969268 0.514639 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6065(4) 0.8440(3) 0.27233(19) 0.0647(13) Uani 1 1 d D U . . .
C14 C 0.5132(7) 0.8201(7) 0.2634(6) 0.093(3) Uani 0.667(13) 1 d D U P A 1
H14A H 0.510553 0.863958 0.237018 0.140 Uiso 0.667(13) 1 calc R U P A 1
H14B H 0.486465 0.818931 0.302795 0.140 Uiso 0.667(13) 1 calc R U P A 1
H14C H 0.480614 0.761328 0.244535 0.140 Uiso 0.667(13) 1 calc R U P A 1
C15 C 0.6149(8) 0.7644(7) 0.2903(5) 0.072(3) Uani 0.667(13) 1 d D U P A 1
H15A H 0.676751 0.783962 0.300567 0.108 Uiso 0.667(13) 1 calc R U P A 1
H15B H 0.596273 0.722522 0.256272 0.108 Uiso 0.667(13) 1 calc R U P A 1
H15C H 0.577091 0.735195 0.325526 0.108 Uiso 0.667(13) 1 calc R U P A 1
C16 C 0.6604(9) 0.8830(6) 0.2111(3) 0.088(3) Uani 0.667(13) 1 d D U P A 1
H16A H 0.656582 0.935003 0.198671 0.132 Uiso 0.667(13) 1 calc R U P A 1
H16B H 0.635311 0.837738 0.179260 0.132 Uiso 0.667(13) 1 calc R U P A 1
H16C H 0.722713 0.900324 0.217670 0.132 Uiso 0.667(13) 1 calc R U P A 1
C14' C 0.5061(10) 0.7813(16) 0.2929(9) 0.101(5) Uani 0.333(13) 1 d D U P A 2
H14D H 0.479784 0.817717 0.303828 0.152 Uiso 0.333(13) 1 calc R U P A 2
H14E H 0.504417 0.746112 0.328181 0.152 Uiso 0.333(13) 1 calc R U P A 2
H14F H 0.472427 0.741505 0.259496 0.152 Uiso 0.333(13) 1 calc R U P A 2
C15' C 0.6506(16) 0.7892(16) 0.2755(12) 0.077(4) Uani 0.333(13) 1 d D U P A 2
H15D H 0.640904 0.761832 0.315704 0.116 Uiso 0.333(13) 1 calc R U P A 2
H15E H 0.714438 0.827168 0.268438 0.116 Uiso 0.333(13) 1 calc R U P A 2
H15F H 0.625518 0.742825 0.244379 0.116 Uiso 0.333(13) 1 calc R U P A 2
C16' C 0.5952(18) 0.8700(13) 0.2110(7) 0.092(5) Uani 0.333(13) 1 d D U P A 2
H16D H 0.563353 0.903076 0.213366 0.139 Uiso 0.333(13) 1 calc R U P A 2
H16E H 0.561091 0.816769 0.186118 0.139 Uiso 0.333(13) 1 calc R U P A 2
H16F H 0.653484 0.907467 0.192453 0.139 Uiso 0.333(13) 1 calc R U P A 2
C17 C 0.6471(3) 0.9162(3) 0.32161(16) 0.0425(9) Uani 1 1 d . . . . .
C18 C 0.6632(3) 1.0011(3) 0.30966(16) 0.0527(11) Uani 1 1 d . . . . .
H18 H 0.643412 1.011376 0.271923 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7065(2) 1.0726(2) 0.34942(16) 0.0378(9) Uani 1 1 d . . . . .
C20 C 0.7185(3) 1.1640(3) 0.33261(18) 0.0452(10) Uani 1 1 d . . . . .
C21 C 0.8104(4) 1.2174(4) 0.3036(3) 0.0825(17) Uani 1 1 d . . . . .
H21A H 0.855422 1.220065 0.331532 0.124 Uiso 1 1 calc R U . . .
H21B H 0.822555 1.277705 0.294879 0.124 Uiso 1 1 calc R U . . .
H21C H 0.812018 1.188781 0.265668 0.124 Uiso 1 1 calc R U . . .
C22 C 0.6491(4) 1.1590(4) 0.2886(2) 0.0809(17) Uani 1 1 d . . . . .
H22A H 0.654306 1.134190 0.249903 0.121 Uiso 1 1 calc R U . . .
H22B H 0.658198 1.218604 0.281863 0.121 Uiso 1 1 calc R U . . .
H22C H 0.589811 1.120881 0.305624 0.121 Uiso 1 1 calc R U . . .
C23 C 0.7147(3) 1.2106(3) 0.3905(2) 0.0615(13) Uani 1 1 d . . . . .
H23A H 0.657772 1.173752 0.410914 0.092 Uiso 1 1 calc R U . . .
H23B H 0.720755 1.268021 0.379985 0.092 Uiso 1 1 calc R U . . .
H23C H 0.763155 1.219763 0.417683 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4913(3) 0.9979(3) 0.50318(18) 0.0466(9) Uani 1 1 d . . . . .
C25 C 0.4826(4) 1.0765(4) 0.5234(3) 0.0774(18) Uani 1 1 d . . . . .
H25A H 0.489084 1.082737 0.567613 0.116 Uiso 1 1 calc R U . . .
H25B H 0.424120 1.066941 0.511698 0.116 Uiso 1 1 calc R U . . .
H25C H 0.528839 1.130575 0.503981 0.116 Uiso 1 1 calc R U . . .
C26 C 0.4271(3) 0.9147(4) 0.5399(2) 0.0778(17) Uani 1 1 d . . . . .
H26A H 0.431716 0.863851 0.525749 0.117 Uiso 1 1 calc R U . . .
H26B H 0.366186 0.902600 0.534117 0.117 Uiso 1 1 calc R U . . .
H26C H 0.442509 0.924994 0.583035 0.117 Uiso 1 1 calc R U . . .
C27 C 0.4688(3) 0.9824(3) 0.43589(19) 0.0528(11) Uani 1 1 d . . . . .
H27A H 0.512674 1.033640 0.412635 0.079 Uiso 1 1 calc R U . . .
H27B H 0.409672 0.974527 0.429066 0.079 Uiso 1 1 calc R U . . .
H27C H 0.469590 0.929065 0.422642 0.079 Uiso 1 1 calc R U . . .
C28 C 0.5852(2) 1.0116(2) 0.51265(16) 0.0357(9) Uani 1 1 d . . . . .
C29 C 0.6428(3) 1.0747(3) 0.55292(16) 0.0428(10) Uani 1 1 d . . . . .
H29 H 0.622424 1.108941 0.573669 0.051 Uiso 1 1 calc R U . . .
C30 C 0.7288(3) 1.0926(2) 0.56582(15) 0.0342(8) Uani 1 1 d . . . . .
C31 C 0.7811(3) 1.1576(2) 0.61731(16) 0.0397(10) Uani 1 1 d . . . . .
C32 C 0.7927(4) 1.2476(3) 0.5997(3) 0.0886(19) Uani 1 1 d . . . . .
H32A H 0.734628 1.243701 0.598528 0.133 Uiso 1 1 calc R U . . .
H32B H 0.820481 1.264612 0.559527 0.133 Uiso 1 1 calc R U . . .
H32C H 0.830533 1.292123 0.629634 0.133 Uiso 1 1 calc R U . . .
C33 C 0.7282(4) 1.1298(4) 0.67601(19) 0.0853(18) Uani 1 1 d . . . . .
H33A H 0.722542 1.073913 0.690284 0.128 Uiso 1 1 calc R U . . .
H33B H 0.669026 1.121715 0.668782 0.128 Uiso 1 1 calc R U . . .
H33C H 0.758801 1.175845 0.706831 0.128 Uiso 1 1 calc R U . . .
C34 C 0.8684(4) 1.1627(5) 0.6263(3) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.900576 1.204052 0.659370 0.137 Uiso 1 1 calc R U . . .
H34B H 0.903225 1.183674 0.588797 0.137 Uiso 1 1 calc R U . . .
H34C H 0.858817 1.103789 0.636494 0.137 Uiso 1 1 calc R U . . .
N1 N 0.62370(18) 0.80263(19) 0.50111(13) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.65534(18) 0.76427(19) 0.54091(12) 0.0280(6) Uani 1 1 d . . . . .
N3 N 0.7874(2) 0.8980(2) 0.54183(11) 0.0247(6) Uani 1 1 d . . . . .
N4 N 0.87669(19) 0.9443(2) 0.55643(11) 0.0258(6) Uani 1 1 d . . . . .
N5 N 0.78121(18) 0.76196(19) 0.57094(12) 0.0253(6) Uani 1 1 d . . . . .
N6 N 0.87319(18) 0.80641(19) 0.57434(11) 0.0258(6) Uani 1 1 d . . . . .
N7 N 1.00472(19) 0.9405(2) 0.57613(12) 0.0290(7) Uani 1 1 d . . . . .
N8 N 1.04894(19) 0.89525(19) 0.56292(12) 0.0318(7) Uani 1 1 d . . . . .
O1 O 0.66176(17) 0.89214(16) 0.37209(10) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.74036(18) 1.06853(17) 0.39902(11) 0.0406(6) Uani 1 1 d . . . . .
O3 O 0.60290(16) 0.95942(18) 0.48388(11) 0.0387(6) Uani 1 1 d . . . . .
O4 O 0.76657(16) 1.05816(16) 0.53704(10) 0.0343(6) Uani 1 1 d . . . . .


_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 2.271(2) . ?
Y1 O4 2.276(2) . ?
Y1 O3 2.278(2) . ?
Y1 O2 2.293(2) . ?
Y1 N3 2.515(2) . ?
Y1 N1 2.546(3) . ?
Y1 N6 2.552(3) 4_556 ?
Y1 N8 2.558(3) 4_556 ?
C1 C2 1.504(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.327(4) . ?
C2 C3 1.395(5) . ?
C3 C4 1.364(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.370(4) . ?
C4 C5 1.488(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N5 1.316(4) . ?
C6 N3 1.341(4) . ?
C6 N2 1.410(4) . ?
C7 N4 1.312(4) . ?
C7 N6 1.346(4) . ?
C7 N7 1.404(5) . ?
C8 C9 1.494(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.356(5) . ?
C9 N7 1.371(5) . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 N8 1.333(5) . ?
C11 C12 1.495(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16' 1.470(13) . ?
C13 C14 1.474(10) . ?
C13 C15' 1.496(16) . ?
C13 C15 1.518(9) . ?
C13 C17 1.539(5) . ?
C13 C16 1.588(9) . ?
C13 C14' 1.596(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 O1 1.258(4) . ?
C17 C18 1.387(6) . ?
C18 C19 1.395(5) . ?
C18 H18 0.9500 . ?
C19 O2 1.260(4) . ?
C19 C20 1.542(5) . ?
C20 C22 1.519(6) . ?
C20 C23 1.531(6) . ?
C20 C21 1.532(7) . ?
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 C25 1.518(6) . ?
C24 C27 1.522(6) . ?
C24 C26 1.543(7) . ?
C24 C28 1.543(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.267(4) . ?
C28 C29 1.378(5) . ?
C29 C30 1.397(5) . ?
C29 H29 0.9500 . ?
C30 O4 1.260(4) . ?
C30 C31 1.538(5) . ?
C31 C34 1.492(6) . ?
C31 C33 1.520(6) . ?
C31 C32 1.525(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1 N2 1.374(4) . ?
N3 N4 1.385(4) . ?
N5 N6 1.389(4) . ?
N7 N8 1.380(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O4 153.76(8) . . ?
O1 Y1 O3 86.34(9) . . ?
O4 Y1 O3 74.20(8) . . ?
O1 Y1 O2 73.48(9) . . ?
O4 Y1 O2 85.20(9) . . ?
O3 Y1 O2 78.04(10) . . ?
O1 Y1 N3 128.26(9) . . ?
O4 Y1 N3 77.01(8) . . ?
O3 Y1 N3 115.95(9) . . ?
O2 Y1 N3 152.53(10) . . ?
O1 Y1 N1 81.40(9) . . ?
O4 Y1 N1 109.54(9) . . ?
O3 Y1 N1 75.23(9) . . ?
O2 Y1 N1 144.19(9) . . ?
N3 Y1 N1 62.80(9) . . ?
O1 Y1 N6 75.03(9) . 4_556 ?
O4 Y1 N6 129.64(8) . 4_556 ?
O3 Y1 N6 150.01(9) . 4_556 ?
O2 Y1 N6 117.34(9) . 4_556 ?
N3 Y1 N6 62.89(8) . 4_556 ?
N1 Y1 N6 78.85(9) . 4_556 ?
O1 Y1 N8 106.14(9) . 4_556 ?
O4 Y1 N8 82.73(9) . 4_556 ?
O3 Y1 N8 146.61(10) . 4_556 ?
O2 Y1 N8 76.24(10) . 4_556 ?
N3 Y1 N8 80.84(9) . 4_556 ?
N1 Y1 N8 136.37(9) . 4_556 ?
N6 Y1 N8 62.79(10) 4_556 4_556 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.8(3) . . ?
N1 C2 C1 122.0(3) . . ?
C3 C2 C1 127.2(4) . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C4 N2 105.4(3) . . ?
C3 C4 C5 129.4(3) . . ?
N2 C4 C5 125.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 N3 129.6(3) . . ?
N5 C6 N2 115.8(3) . . ?
N3 C6 N2 114.6(3) . . ?
N4 C7 N6 129.4(3) . . ?
N4 C7 N7 116.0(3) . . ?
N6 C7 N7 114.6(3) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N7 105.6(4) . . ?
C10 C9 C8 130.1(4) . . ?
N7 C9 C8 124.3(3) . . ?
C9 C10 C11 107.6(4) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
N8 C11 C10 110.6(4) . . ?
N8 C11 C12 121.8(4) . . ?
C10 C11 C12 127.6(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16' C13 C15' 115.5(13) . . ?
C14 C13 C15 111.8(7) . . ?
C16' C13 C17 118.4(8) . . ?
C14 C13 C17 108.4(5) . . ?
C15' C13 C17 108.4(10) . . ?
C15 C13 C17 110.4(5) . . ?
C14 C13 C16 109.9(6) . . ?
C15 C13 C16 107.8(6) . . ?
C17 C13 C16 108.5(5) . . ?
C16' C13 C14' 101.7(11) . . ?
C15' C13 C14' 106.7(12) . . ?
C17 C13 C14' 104.9(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O1 C17 C18 123.8(3) . . ?
O1 C17 C13 116.0(4) . . ?
C18 C17 C13 120.2(3) . . ?
C17 C18 C19 124.3(3) . . ?
C17 C18 H18 117.9 . . ?
C19 C18 H18 117.9 . . ?
O2 C19 C18 123.6(3) . . ?
O2 C19 C20 116.1(3) . . ?
C18 C19 C20 120.2(3) . . ?
C22 C20 C23 108.5(4) . . ?
C22 C20 C21 109.1(4) . . ?
C23 C20 C21 109.6(4) . . ?
C22 C20 C19 113.6(4) . . ?
C23 C20 C19 109.1(3) . . ?
C21 C20 C19 106.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 108.2(4) . . ?
C25 C24 C26 109.9(4) . . ?
C27 C24 C26 110.0(4) . . ?
C25 C24 C28 113.3(4) . . ?
C27 C24 C28 108.5(3) . . ?
C26 C24 C28 106.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C29 123.5(3) . . ?
O3 C28 C24 116.1(3) . . ?
C29 C28 C24 120.3(3) . . ?
C28 C29 C30 125.5(4) . . ?
C28 C29 H29 117.2 . . ?
C30 C29 H29 117.2 . . ?
O4 C30 C29 123.2(3) . . ?
O4 C30 C31 117.6(3) . . ?
C29 C30 C31 119.2(3) . . ?
C34 C31 C33 110.1(4) . . ?
C34 C31 C32 111.4(5) . . ?
C33 C31 C32 107.0(4) . . ?
C34 C31 C30 110.6(3) . . ?
C33 C31 C30 110.6(3) . . ?
C32 C31 C30 107.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 N1 N2 104.8(3) . . ?
C2 N1 Y1 136.2(2) . . ?
N2 N1 Y1 119.0(2) . . ?
C4 N2 N1 111.8(3) . . ?
C4 N2 C6 130.5(3) . . ?
N1 N2 C6 117.2(3) . . ?
C6 N3 N4 114.6(2) . . ?
C6 N3 Y1 120.5(2) . . ?
N4 N3 Y1 119.4(2) . . ?
C7 N4 N3 115.4(3) . . ?
C6 N5 N6 115.0(3) . . ?
C7 N6 N5 114.5(2) . . ?
C7 N6 Y1 119.0(2) . 4_556 ?
N5 N6 Y1 119.77(19) . 4_556 ?
C9 N7 N8 111.7(3) . . ?
C9 N7 C7 129.9(3) . . ?
N8 N7 C7 117.8(3) . . ?
C11 N8 N7 104.6(3) . . ?
C11 N8 Y1 136.9(3) . 4_556 ?
N7 N8 Y1 118.5(2) . 4_556 ?
C17 O1 Y1 137.2(2) . . ?
C19 O2 Y1 135.9(2) . . ?
C28 O3 Y1 135.0(2) . . ?
C30 O4 Y1 136.3(2) . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.049
# start Validation Reply Form

_vrf_PLAT033_Y-Compound          
;
RESPONSE:The crystal structure exhibited inversion twinning  
with a 53:47 domain ratio.
;
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1858840'
loop_
_audit_author_name
_audit_author_address
'Bulat Gabidullin'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2020-04-15 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            'C68 H104 Dy2 N16 O8'
_chemical_formula_weight         1598.67

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   17.4409(13)
_cell_length_b                   17.4409(13)
_cell_length_c                   22.0723(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5814.5(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.33
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92658
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.348
_diffrn_reflns_theta_max         30.961
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11760
_reflns_number_gt                9187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.938
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_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)+(0.0196P)²+0.5433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11760
_refine_ls_number_parameters     502
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_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 0.4793(4) 0.7564(4) 0.4523(3) 0.0725(19) Uani 1 1 d . . . . .
H1A H 0.5117 0.8163 0.4353 0.109 Uiso 1 1 calc R U . . .
H1B H 0.4280 0.7495 0.4751 0.109 Uiso 1 1 calc R U . . .
H1C H 0.4592 0.7129 0.4194 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5390(4) 0.7422(4) 0.4937(3) 0.0501(13) Uani 1 1 d . . . . .
C3 C 0.5171(4) 0.6664(4) 0.5274(3) 0.0564(15) Uani 1 1 d . . . . .
H3 H 0.4606 0.6144 0.5295 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5921(4) 0.6808(3) 0.5569(2) 0.0451(12) Uani 1 1 d . . . . .
C5 C 0.6045(4) 0.6206(4) 0.5984(3) 0.0543(14) Uani 1 1 d . . . . .
H5A H 0.6339 0.5935 0.5766 0.081 Uiso 1 1 calc R U . . .
H5B H 0.5467 0.5742 0.6131 0.081 Uiso 1 1 calc R U . . .
H5C H 0.6411 0.6546 0.6330 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7473(3) 0.8103(3) 0.55280(18) 0.0321(10) Uani 1 1 d . . . . .
C7 C 0.9115(3) 0.8950(3) 0.56893(17) 0.0334(10) Uani 1 1 d . . . . .
C8 C 1.0340(4) 1.0935(4) 0.6032(3) 0.0620(17) Uani 1 1 d . . . . .
H8A H 1.0829 1.1438 0.6240 0.093 Uiso 1 1 calc R U . . .
H8B H 0.9822 1.0658 0.6299 0.093 Uiso 1 1 calc R U . . .
H8C H 1.0190 1.1143 0.5662 0.093 Uiso 1 1 calc R U . . .
C9 C 1.0610(4) 1.0278(4) 0.5871(2) 0.0453(13) Uani 1 1 d . . . . .
C10 C 1.1435(4) 1.0386(4) 0.5812(3) 0.0608(16) Uani 1 1 d . . . . .
H10 H 1.1979 1.0923 0.5864 0.073 Uiso 1 1 calc R U . . .
C11 C 1.1336(4) 0.9570(4) 0.5661(2) 0.0506(13) Uani 1 1 d . . . . .
C12 C 1.2048(4) 0.9346(5) 0.5521(3) 0.0696(19) Uani 1 1 d . . . . .
H12A H 1.1773 0.8725 0.5394 0.104 Uiso 1 1 calc R U . . .
H12B H 1.2408 0.9437 0.5884 0.104 Uiso 1 1 calc R U . . .
H12C H 1.2426 0.9729 0.5194 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6466(4) 0.9161(4) 0.3215(2) 0.0535(13) Uani 1 1 d D U . . .
C13 C 0.6115(10) 0.8465(9) 0.2711(6) 0.073(2) Uani 0.61(2) 1 d D U P A 1
C14 C 0.5156(11) 0.8221(13) 0.2616(10) 0.115(7) Uani 0.61(2) 1 d D U P A 1
H14A H 0.5133 0.8675 0.2369 0.172 Uiso 0.61(2) 1 calc R U P A 1
H14B H 0.4878 0.8181 0.3010 0.172 Uiso 0.61(2) 1 calc R U P A 1
H14C H 0.4837 0.7648 0.2410 0.172 Uiso 0.61(2) 1 calc R U P A 1
C15 C 0.6138(17) 0.7639(14) 0.2910(10) 0.098(7) Uani 0.61(2) 1 d D U P A 1
H15A H 0.5721 0.7354 0.3245 0.147 Uiso 0.61(2) 1 calc R U P A 1
H15B H 0.6737 0.7807 0.3045 0.147 Uiso 0.61(2) 1 calc R U P A 1
H15C H 0.5971 0.7227 0.2569 0.147 Uiso 0.61(2) 1 calc R U P A 1
C16 C 0.6618(16) 0.8822(10) 0.2115(5) 0.106(6) Uani 0.61(2) 1 d D U P A 1
H16A H 0.7238 0.8982 0.2171 0.159 Uiso 0.61(2) 1 calc R U P A 1
H16B H 0.6349 0.8366 0.1801 0.159 Uiso 0.61(2) 1 calc R U P A 1
H16C H 0.6590 0.9347 0.1992 0.159 Uiso 0.61(2) 1 calc R U P A 1
C13' C 0.5983(16) 0.8392(13) 0.2772(9) 0.073(2) Uani 0.39(2) 1 d D U P A 2
C14' C 0.5031(15) 0.775(2) 0.2963(13) 0.121(9) Uani 0.39(2) 1 d D U P A 2
H14D H 0.5029 0.7372 0.3291 0.181 Uiso 0.39(2) 1 calc R U P A 2
H14E H 0.4699 0.7385 0.2616 0.181 Uiso 0.39(2) 1 calc R U P A 2
H14F H 0.4754 0.8088 0.3105 0.181 Uiso 0.39(2) 1 calc R U P A 2
C15' C 0.649(2) 0.789(2) 0.2759(18) 0.101(9) Uani 0.39(2) 1 d D U P A 2
H15D H 0.6239 0.7431 0.2444 0.152 Uiso 0.39(2) 1 calc R U P A 2
H15E H 0.6435 0.7608 0.3154 0.152 Uiso 0.39(2) 1 calc R U P A 2
H15F H 0.7113 0.8299 0.2671 0.152 Uiso 0.39(2) 1 calc R U P A 2
C16' C 0.594(3) 0.8685(17) 0.2129(9) 0.105(9) Uani 0.39(2) 1 d D U P A 2
H16D H 0.5655 0.8166 0.1864 0.157 Uiso 0.39(2) 1 calc R U P A 2
H16E H 0.6541 0.9089 0.1983 0.157 Uiso 0.39(2) 1 calc R U P A 2
H16F H 0.5596 0.8990 0.2127 0.157 Uiso 0.39(2) 1 calc R U P A 2
C18 C 0.6637(5) 1.0007(4) 0.3100(2) 0.0680(18) Uani 1 1 d . . . . .
H18 H 0.6449 1.0108 0.2719 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7057(4) 1.0725(4) 0.3488(2) 0.0509(14) Uani 1 1 d . . . . .
C20 C 0.7185(4) 1.1631(4) 0.3325(3) 0.0608(17) Uani 1 1 d . . . . .
C21 C 0.8087(7) 1.2161(6) 0.3024(4) 0.108(3) Uani 1 1 d . . . . .
H21A H 0.8552 1.2262 0.3315 0.161 Uiso 1 1 calc R U . . .
H21B H 0.8168 1.2731 0.2887 0.161 Uiso 1 1 calc R U . . .
H21C H 0.8120 1.1831 0.2675 0.161 Uiso 1 1 calc R U . . .
C22 C 0.6468(7) 1.1569(6) 0.2891(4) 0.103(3) Uani 1 1 d . . . . .
H22A H 0.6479 1.1271 0.2517 0.154 Uiso 1 1 calc R U . . .
H22B H 0.6583 1.2165 0.2795 0.154 Uiso 1 1 calc R U . . .
H22C H 0.5886 1.1229 0.3083 0.154 Uiso 1 1 calc R U . . .
C23 C 0.7158(6) 1.2103(5) 0.3898(3) 0.077(2) Uani 1 1 d . . . . .
H23A H 0.6594 1.1739 0.4107 0.116 Uiso 1 1 calc R U . . .
H23B H 0.7218 1.2675 0.3791 0.116 Uiso 1 1 calc R U . . .
H23C H 0.7647 1.2198 0.4166 0.116 Uiso 1 1 calc R U . . .
C24 C 0.4922(4) 0.9986(5) 0.5045(3) 0.0612(14) Uani 1 1 d . . . . .
C25 C 0.4844(6) 1.0785(6) 0.5235(4) 0.103(3) Uani 1 1 d . . . . .
H25A H 0.4270 1.0700 0.5106 0.155 Uiso 1 1 calc R U . . .
H25B H 0.5320 1.1321 0.5046 0.155 Uiso 1 1 calc R U . . .
H25C H 0.4894 1.0848 0.5677 0.155 Uiso 1 1 calc R U . . .
C26 C 0.4287(5) 0.9171(7) 0.5421(4) 0.103(3) Uani 1 1 d . . . . .
H26A H 0.3679 0.9054 0.5368 0.154 Uiso 1 1 calc R U . . .
H26B H 0.4451 0.9283 0.5850 0.154 Uiso 1 1 calc R U . . .
H26C H 0.4324 0.8656 0.5284 0.154 Uiso 1 1 calc R U . . .
C27 C 0.4689(4) 0.9821(5) 0.4369(3) 0.0723(18) Uani 1 1 d . . . . .
H27A H 0.4695 0.9287 0.4239 0.108 Uiso 1 1 calc R U . . .
H27B H 0.5125 1.0329 0.4133 0.108 Uiso 1 1 calc R U . . .
H27C H 0.4098 0.9742 0.4302 0.108 Uiso 1 1 calc R U . . .
C28 C 0.5853(4) 1.0120(4) 0.5135(2) 0.0480(13) Uani 1 1 d . . . . .
C29 C 0.6434(4) 1.0743(4) 0.5536(2) 0.0547(14) Uani 1 1 d . . . . .
H29 H 0.6230 1.1080 0.5749 0.066 Uiso 1 1 calc R U . . .
C30 C 0.7288(4) 1.0927(4) 0.5658(2) 0.0434(11) Uani 1 1 d . U . . .
C31 C 0.7814(4) 1.1578(4) 0.6166(2) 0.0517(14) Uani 1 1 d D U . . .
C32 C 0.7969(8) 1.2472(5) 0.5963(5) 0.088(3) Uani 0.850(15) 1 d D U P B 1
H32A H 0.8296 1.2913 0.6277 0.132 Uiso 0.850(15) 1 calc R U P B 1
H32B H 0.7398 1.2439 0.5893 0.132 Uiso 0.850(15) 1 calc R U P B 1
H32C H 0.8313 1.2644 0.5586 0.132 Uiso 0.850(15) 1 calc R U P B 1
C33 C 0.7277(6) 1.1327(6) 0.6757(3) 0.079(3) Uani 0.850(15) 1 d D U P B 1
H33A H 0.6701 1.1278 0.6682 0.119 Uiso 0.850(15) 1 calc R U P B 1
H33B H 0.7599 1.1784 0.7063 0.119 Uiso 0.850(15) 1 calc R U P B 1
H33C H 0.7189 1.0757 0.6903 0.119 Uiso 0.850(15) 1 calc R U P B 1
C34 C 0.8665(6) 1.1588(9) 0.6279(5) 0.084(3) Uani 0.850(15) 1 d D U P B 1
H34A H 0.8989 1.2003 0.6608 0.126 Uiso 0.850(15) 1 calc R U P B 1
H34B H 0.9026 1.1776 0.5910 0.126 Uiso 0.850(15) 1 calc R U P B 1
H34C H 0.8539 1.0993 0.6392 0.126 Uiso 0.850(15) 1 calc R U P B 1
C32' C 0.764(4) 1.233(3) 0.628(2) 0.073(11) Uani 0.150(15) 1 d D U P B 2
H32D H 0.7775 1.2695 0.5917 0.109 Uiso 0.150(15) 1 calc R U P B 2
H32E H 0.7012 1.2088 0.6387 0.109 Uiso 0.150(15) 1 calc R U P B 2
H32F H 0.8008 1.2693 0.6618 0.109 Uiso 0.150(15) 1 calc R U P B 2
C33' C 0.763(3) 1.096(2) 0.6686(16) 0.075(11) Uani 0.150(15) 1 d D U P B 2
H33D H 0.7767 1.0497 0.6566 0.112 Uiso 0.150(15) 1 calc R U P B 2
H33E H 0.8003 1.1288 0.7032 0.112 Uiso 0.150(15) 1 calc R U P B 2
H33F H 0.7007 1.0683 0.6801 0.112 Uiso 0.150(15) 1 calc R U P B 2
C34' C 0.8819(14) 1.200(3) 0.6018(19) 0.054(8) Uani 0.150(15) 1 d D U P B 2
H34D H 0.8950 1.1536 0.5907 0.081 Uiso 0.150(15) 1 calc R U P B 2
H34E H 0.9168 1.2321 0.6374 0.081 Uiso 0.150(15) 1 calc R U P B 2
H34F H 0.8969 1.2416 0.5679 0.081 Uiso 0.150(15) 1 calc R U P B 2
Dy1 Dy 0.72926(2) 0.95706(2) 0.46077(2) 0.03489(6) Uani 1 1 d . . . . .
N1 N 0.6233(3) 0.8026(3) 0.50182(18) 0.0397(9) Uani 1 1 d . . . . .
N2 N 0.6555(3) 0.7642(3) 0.54110(17) 0.0371(9) Uani 1 1 d . . . . .
N3 N 0.7870(3) 0.8974(3) 0.54163(14) 0.0323(8) Uani 1 1 d . . . . .
N4 N 0.8763(3) 0.9440(3) 0.55609(15) 0.0343(8) Uani 1 1 d . . . . .
N5 N 0.7810(3) 0.7625(3) 0.57098(16) 0.0337(9) Uani 1 1 d . . . . .
N6 N 0.8733(3) 0.8067(3) 0.57427(14) 0.0333(8) Uani 1 1 d . . . . .
N7 N 1.0037(3) 0.9404(3) 0.57615(17) 0.0380(10) Uani 1 1 d . . . . .
N8 N 1.0483(3) 0.8954(3) 0.56338(17) 0.0412(9) Uani 1 1 d . . . . .
O1 O 0.6614(3) 0.8920(2) 0.37200(15) 0.0514(10) Uani 1 1 d . . . . .
O2 O 0.7395(3) 1.0684(3) 0.39889(15) 0.0525(9) Uani 1 1 d . . . . .
O3 O 0.6029(2) 0.9600(3) 0.48481(16) 0.0525(9) Uani 1 1 d . . . . .
O4 O 0.7669(2) 1.0585(2) 0.53697(14) 0.0452(8) Uani 1 1 d . . . . .


_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 C2 1.496(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.325(6) . ?
C2 C3 1.393(8) . ?
C3 C4 1.367(8) . ?
C3 H3 0.9500 . ?
C4 N2 1.361(6) . ?
C4 C5 1.490(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N5 1.301(6) . ?
C6 N3 1.340(6) . ?
C6 N2 1.410(6) . ?
C7 N4 1.308(6) . ?
C7 N6 1.342(6) . ?
C7 N7 1.403(6) . ?
C8 C9 1.484(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.361(8) . ?
C9 N7 1.362(6) . ?
C10 C11 1.386(9) . ?
C10 H10 0.9500 . ?
C11 N8 1.331(7) . ?
C11 C12 1.510(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 O1 1.263(6) . ?
C17 C18 1.374(8) . ?
C17 C13' 1.529(17) . ?
C17 C13 1.531(12) . ?
C13 C14 1.521(15) . ?
C13 C15 1.525(15) . ?
C13 C16 1.530(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13' C16' 1.523(17) . ?
C13' C15' 1.524(18) . ?
C13' C14' 1.526(18) . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C18 C19 1.388(8) . ?
C18 H18 0.9500 . ?
C19 O2 1.271(6) . ?
C19 C20 1.523(8) . ?
C20 C21 1.522(11) . ?
C20 C23 1.523(9) . ?
C20 C22 1.536(9) . ?
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 C25 1.525(10) . ?
C24 C28 1.533(8) . ?
C24 C27 1.537(8) . ?
C24 C26 1.537(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.263(6) . ?
C28 C29 1.374(8) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 O4 1.264(6) . ?
C30 C31 1.533(7) . ?
C31 C34 1.497(9) . ?
C31 C33' 1.498(19) . ?
C31 C32' 1.511(19) . ?
C31 C32 1.511(9) . ?
C31 C33 1.536(8) . ?
C31 C34' 1.558(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
Dy1 O1 2.277(3) . ?
Dy1 O4 2.286(3) . ?
Dy1 O3 2.292(4) . ?
Dy1 O2 2.307(3) . ?
Dy1 N3 2.516(3) . ?
Dy1 N1 2.553(4) . ?
Dy1 N6 2.556(4) 4_556 ?
Dy1 N8 2.569(4) 4_556 ?
N1 N2 1.375(5) . ?
N3 N4 1.386(6) . ?
N5 N6 1.396(5) . ?
N6 Dy1 2.556(4) 4_556 ?
N7 N8 1.382(6) . ?
N8 Dy1 2.569(4) 4_556 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.5(5) . . ?
N1 C2 C1 122.6(5) . . ?
C3 C2 C1 126.9(5) . . ?
C4 C3 C2 107.2(5) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
N2 C4 C3 105.5(5) . . ?
N2 C4 C5 125.7(5) . . ?
C3 C4 C5 128.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 N3 129.8(4) . . ?
N5 C6 N2 116.0(4) . . ?
N3 C6 N2 114.1(4) . . ?
N4 C7 N6 130.0(5) . . ?
N4 C7 N7 115.8(4) . . ?
N6 C7 N7 114.2(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N7 105.7(5) . . ?
C10 C9 C8 129.6(6) . . ?
N7 C9 C8 124.6(5) . . ?
C9 C10 C11 107.5(6) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
N8 C11 C10 110.8(5) . . ?
N8 C11 C12 120.9(5) . . ?
C10 C11 C12 128.2(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C17 C18 123.4(5) . . ?
O1 C17 C13' 112.7(10) . . ?
C18 C17 C13' 123.5(9) . . ?
O1 C17 C13 116.3(7) . . ?
C18 C17 C13 120.2(7) . . ?
C14 C13 C15 108.6(13) . . ?
C14 C13 C16 108.8(12) . . ?
C15 C13 C16 110.6(13) . . ?
C14 C13 C17 105.6(10) . . ?
C15 C13 C17 110.5(13) . . ?
C16 C13 C17 112.4(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16' C13' C15' 108.5(19) . . ?
C16' C13' C14' 106.5(17) . . ?
C15' C13' C14' 108.3(19) . . ?
C16' C13' C17 113.5(16) . . ?
C15' C13' C17 107(2) . . ?
C14' C13' C17 112.7(16) . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13' C15' H15D 109.5 . . ?
C13' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13' C16' H16D 109.5 . . ?
C13' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C17 C18 C19 126.0(5) . . ?
C17 C18 H18 117.0 . . ?
C19 C18 H18 117.0 . . ?
O2 C19 C18 122.4(5) . . ?
O2 C19 C20 115.6(5) . . ?
C18 C19 C20 121.9(5) . . ?
C21 C20 C19 107.8(6) . . ?
C21 C20 C23 109.7(6) . . ?
C19 C20 C23 109.6(5) . . ?
C21 C20 C22 109.1(6) . . ?
C19 C20 C22 112.4(6) . . ?
C23 C20 C22 108.2(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C28 113.4(6) . . ?
C25 C24 C27 107.6(6) . . ?
C28 C24 C27 108.4(5) . . ?
C25 C24 C26 110.1(7) . . ?
C28 C24 C26 106.9(5) . . ?
C27 C24 C26 110.5(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C29 122.9(5) . . ?
O3 C28 C24 116.4(5) . . ?
C29 C28 C24 120.6(5) . . ?
C28 C29 C30 126.2(5) . . ?
C28 C29 H29 116.9 . . ?
C30 C29 H29 116.9 . . ?
O4 C30 C29 123.4(5) . . ?
O4 C30 C31 117.2(5) . . ?
C29 C30 C31 119.4(5) . . ?
C33' C31 C32' 116(2) . . ?
C34 C31 C32 111.9(8) . . ?
C34 C31 C30 110.6(5) . . ?
C33' C31 C30 101.1(17) . . ?
C32' C31 C30 117.5(19) . . ?
C32 C31 C30 106.2(5) . . ?
C34 C31 C33 108.8(6) . . ?
C32 C31 C33 108.4(6) . . ?
C30 C31 C33 110.9(5) . . ?
C33' C31 C34' 106.6(19) . . ?
C32' C31 C34' 107(2) . . ?
C30 C31 C34' 108.2(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32' H32D 109.5 . . ?
C31 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31 C33' H33D 109.5 . . ?
C31 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34' H34D 109.5 . . ?
C31 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
O1 Dy1 O4 153.54(13) . . ?
O1 Dy1 O3 86.82(13) . . ?
O4 Dy1 O3 73.71(12) . . ?
O1 Dy1 O2 73.29(13) . . ?
O4 Dy1 O2 84.99(12) . . ?
O3 Dy1 O2 77.82(15) . . ?
O1 Dy1 N3 128.31(12) . . ?
O4 Dy1 N3 77.23(12) . . ?
O3 Dy1 N3 115.67(13) . . ?
O2 Dy1 N3 152.81(14) . . ?
O1 Dy1 N1 81.82(13) . . ?
O4 Dy1 N1 109.37(13) . . ?
O3 Dy1 N1 75.21(14) . . ?
O2 Dy1 N1 144.02(14) . . ?
N3 Dy1 N1 62.61(13) . . ?
O1 Dy1 N6 75.29(13) . 4_556 ?
O4 Dy1 N6 129.47(12) . 4_556 ?
O3 Dy1 N6 150.66(14) . 4_556 ?
O2 Dy1 N6 117.49(12) . 4_556 ?
N3 Dy1 N6 62.79(11) . 4_556 ?
N1 Dy1 N6 79.31(13) . 4_556 ?
O1 Dy1 N8 105.91(13) . 4_556 ?
O4 Dy1 N8 82.83(13) . 4_556 ?
O3 Dy1 N8 146.46(14) . 4_556 ?
O2 Dy1 N8 76.53(14) . 4_556 ?
N3 Dy1 N8 80.93(13) . 4_556 ?
N1 Dy1 N8 136.41(13) . 4_556 ?
N6 Dy1 N8 62.38(14) 4_556 4_556 ?
C2 N1 N2 105.0(4) . . ?
C2 N1 Dy1 136.1(3) . . ?
N2 N1 Dy1 118.8(3) . . ?
C4 N2 N1 111.7(4) . . ?
C4 N2 C6 130.4(4) . . ?
N1 N2 C6 117.5(4) . . ?
C6 N3 N4 114.5(3) . . ?
C6 N3 Dy1 120.8(3) . . ?
N4 N3 Dy1 119.1(3) . . ?
C7 N4 N3 115.0(4) . . ?
C6 N5 N6 115.3(4) . . ?
C7 N6 N5 113.8(4) . . ?
C7 N6 Dy1 119.5(3) . 4_556 ?
N5 N6 Dy1 119.8(3) . 4_556 ?
C9 N7 N8 111.5(4) . . ?
C9 N7 C7 130.1(4) . . ?
N8 N7 C7 117.9(4) . . ?
C11 N8 N7 104.5(4) . . ?
C11 N8 Dy1 137.0(4) . 4_556 ?
N7 N8 Dy1 118.4(3) . 4_556 ?
C17 O1 Dy1 137.3(3) . . ?
C19 O2 Dy1 136.0(4) . . ?
C28 O3 Dy1 135.5(4) . . ?
C30 O4 Dy1 136.1(3) . . ?

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
N1 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 177.7(6) . . . . ?
C2 C3 C4 N2 1.0(6) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
N7 C9 C10 C11 0.6(6) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C9 C10 C11 N8 -1.1(7) . . . . ?
C9 C10 C11 C12 177.3(6) . . . . ?
O1 C17 C13 C14 109.5(13) . . . . ?
C18 C17 C13 C14 -73.0(14) . . . . ?
O1 C17 C13 C15 -7.9(18) . . . . ?
C18 C17 C13 C15 169.6(13) . . . . ?
O1 C17 C13 C16 -132.0(13) . . . . ?
C18 C17 C13 C16 45.5(15) . . . . ?
O1 C17 C13' C16' -170.0(18) . . . . ?
C18 C17 C13' C16' 17(2) . . . . ?
O1 C17 C13' C15' -50(2) . . . . ?
C18 C17 C13' C15' 136.3(19) . . . . ?
O1 C17 C13' C14' 69(2) . . . . ?
C18 C17 C13' C14' -105(2) . . . . ?
O1 C17 C18 C19 6.0(12) . . . . ?
C13' C17 C18 C19 178.8(13) . . . . ?
C13 C17 C18 C19 -171.4(9) . . . . ?
C17 C18 C19 O2 5.5(11) . . . . ?
C17 C18 C19 C20 -177.9(7) . . . . ?
O2 C19 C20 C21 84.3(7) . . . . ?
C18 C19 C20 C21 -92.5(8) . . . . ?
O2 C19 C20 C23 -35.0(8) . . . . ?
C18 C19 C20 C23 148.2(6) . . . . ?
O2 C19 C20 C22 -155.5(6) . . . . ?
C18 C19 C20 C22 27.7(9) . . . . ?
C25 C24 C28 O3 -162.1(6) . . . . ?
C27 C24 C28 O3 -42.7(7) . . . . ?
C26 C24 C28 O3 76.4(7) . . . . ?
C25 C24 C28 C29 21.6(8) . . . . ?
C27 C24 C28 C29 141.0(6) . . . . ?
C26 C24 C28 C29 -99.9(7) . . . . ?
O3 C28 C29 C30 3.8(10) . . . . ?
C24 C28 C29 C30 179.9(6) . . . . ?
C28 C29 C30 O4 6.4(10) . . . . ?
C28 C29 C30 C31 -173.8(5) . . . . ?
O4 C30 C31 C34 -7.9(9) . . . . ?
C29 C30 C31 C34 172.3(8) . . . . ?
O4 C30 C31 C33' -85(2) . . . . ?
C29 C30 C31 C33' 95(2) . . . . ?
O4 C30 C31 C32' 148(3) . . . . ?
C29 C30 C31 C32' -32(3) . . . . ?
O4 C30 C31 C32 113.8(7) . . . . ?
C29 C30 C31 C32 -66.0(8) . . . . ?
O4 C30 C31 C33 -128.7(7) . . . . ?
C29 C30 C31 C33 51.5(8) . . . . ?
O4 C30 C31 C34' 26.5(19) . . . . ?
C29 C30 C31 C34' -153.3(19) . . . . ?
C3 C2 N1 N2 0.2(6) . . . . ?
C1 C2 N1 N2 -178.3(5) . . . . ?
C3 C2 N1 Dy1 177.6(4) . . . . ?
C1 C2 N1 Dy1 -1.0(9) . . . . ?
C3 C4 N2 N1 -0.9(6) . . . . ?
C5 C4 N2 N1 179.8(5) . . . . ?
C3 C4 N2 C6 -172.5(5) . . . . ?
C5 C4 N2 C6 8.2(9) . . . . ?
C2 N1 N2 C4 0.4(6) . . . . ?
Dy1 N1 N2 C4 -177.5(3) . . . . ?
C2 N1 N2 C6 173.2(4) . . . . ?
Dy1 N1 N2 C6 -4.6(5) . . . . ?
N5 C6 N2 C4 15.0(7) . . . . ?
N3 C6 N2 C4 -166.8(5) . . . . ?
N5 C6 N2 N1 -156.2(4) . . . . ?
N3 C6 N2 N1 22.0(5) . . . . ?
N5 C6 N3 N4 -5.4(6) . . . . ?
N2 C6 N3 N4 176.7(3) . . . . ?
N5 C6 N3 Dy1 147.9(4) . . . . ?
N2 C6 N3 Dy1 -30.0(5) . . . . ?
N6 C7 N4 N3 -5.1(6) . . . . ?
N7 C7 N4 N3 172.2(3) . . . . ?
C6 N3 N4 C7 10.6(5) . . . . ?
Dy1 N3 N4 C7 -143.2(3) . . . . ?
N3 C6 N5 N6 -6.4(6) . . . . ?
N2 C6 N5 N6 171.5(3) . . . . ?
N4 C7 N6 N5 -6.6(6) . . . . ?
N7 C7 N6 N5 176.0(3) . . . . ?
N4 C7 N6 Dy1 144.4(4) . . . 4_556 ?
N7 C7 N6 Dy1 -33.0(4) . . . 4_556 ?
C6 N5 N6 C7 11.6(5) . . . . ?
C6 N5 N6 Dy1 -139.2(3) . . . 4_556 ?
C10 C9 N7 N8 0.0(6) . . . . ?
C8 C9 N7 N8 -178.9(5) . . . . ?
C10 C9 N7 C7 -171.3(5) . . . . ?
C8 C9 N7 C7 9.8(8) . . . . ?
N4 C7 N7 C9 18.6(7) . . . . ?
N6 C7 N7 C9 -163.6(5) . . . . ?
N4 C7 N7 N8 -152.2(4) . . . . ?
N6 C7 N7 N8 25.6(5) . . . . ?
C10 C11 N8 N7 1.1(6) . . . . ?
C12 C11 N8 N7 -177.4(5) . . . . ?
C10 C11 N8 Dy1 179.1(4) . . . 4_556 ?
C12 C11 N8 Dy1 0.6(8) . . . 4_556 ?
C9 N7 N8 C11 -0.7(5) . . . . ?
C7 N7 N8 C11 171.8(4) . . . . ?
C9 N7 N8 Dy1 -179.1(3) . . . 4_556 ?
C7 N7 N8 Dy1 -6.6(5) . . . 4_556 ?
C18 C17 O1 Dy1 -8.4(10) . . . . ?
C13' C17 O1 Dy1 178.1(11) . . . . ?
C13 C17 O1 Dy1 169.0(7) . . . . ?
C18 C19 O2 Dy1 -15.9(9) . . . . ?
C20 C19 O2 Dy1 167.3(4) . . . . ?
C29 C28 O3 Dy1 -18.8(9) . . . . ?
C24 C28 O3 Dy1 164.9(4) . . . . ?
C29 C30 O4 Dy1 -2.5(9) . . . . ?
C31 C30 O4 Dy1 177.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O3 0.98 2.45 3.179(7) 130.6 .
C12 H12A O2 0.98 2.54 3.211(8) 125.8 4_556
C1 H1A O3 0.98 2.45 3.179(7) 130.6 .
C12 H12A O2 0.98 2.54 3.211(8) 125.8 4_556
C12 H12A O4 0.98 2.59 3.386(8) 138.4 4_556

_refine_diff_density_max         1.585
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.077





_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.55 eA-3  
RESPONSE: The highest peaks are 0.48 eA-3 at 1.51 A from O2,
0.44 eA-3 at 1.34 A from N8, 0.44 eA-3 at 2.29 A from C8. 
The deepest hole is -0.35 eA-3 at 1.20 A from O3.
;

_vrf_PLAT094_shelx               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.53 Report
RESPONSE: The highest peaks are 0.48 eA-3 at 1.51 A from O2,
0.44 eA-3 at 1.34 A from N8, 0.44 eA-3 at 2.29 A from C8. 
The deepest hole is -0.35 eA-3 at 1.20 A from O3.
;
