# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1941920'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C51 H66 Dy2 N6 O15'
_chemical_formula_weight         1328.09

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                   13.630(3)
_cell_length_b                   13.650(3)
_cell_length_c                   17.230(3)
_cell_angle_alpha                76.90(3)
_cell_angle_beta                 68.64(3)
_cell_angle_gamma                77.65(3)
_cell_volume                     2877.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      1.5480
_cell_measurement_theta_max      27.9223

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.644
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26875
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.286
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10129
_reflns_number_gt                8074
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0956P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10129
_refine_ls_number_parameters     684
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_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
Dy1 Dy 0.74040(3) 0.75596(3) 1.07222(2) 0.02505(14) Uani 1 1 d . . . . .
Dy2 Dy 0.77600(3) 0.86497(3) 0.85474(2) 0.02528(14) Uani 1 1 d . . . . .
O1 O 0.5946(4) 0.7984(4) 1.1871(3) 0.0267(13) Uani 1 1 d . . . . .
O2 O 0.7154(5) 0.7249(4) 0.9552(4) 0.0294(13) Uani 1 1 d . . . . .
O3 O 0.8150(5) 0.6959(5) 0.7991(4) 0.0357(15) Uani 1 1 d . . . . .
O4 O 0.6329(5) 0.8355(4) 0.8133(4) 0.0283(13) Uani 1 1 d . . . . .
O5 O 0.6885(4) 0.9066(4) 0.9935(3) 0.0221(12) Uani 1 1 d . . . . .
O6 O 0.7604(5) 0.9210(4) 1.1119(4) 0.0286(13) Uani 1 1 d . . . . .
O7 O 0.7974(5) 0.9425(5) 0.7175(4) 0.0356(15) Uani 1 1 d . . . . .
O8 O 0.8380(5) 1.0123(5) 0.8421(4) 0.0326(14) Uani 1 1 d . . . . .
O9 O 0.9558(5) 0.8254(5) 0.7735(4) 0.0371(15) Uani 1 1 d . . . . .
O10 O 0.8877(5) 0.8074(4) 0.9508(4) 0.0303(14) Uani 1 1 d . . . . .
O11 O 0.8135(5) 0.6980(5) 1.1779(4) 0.0388(16) Uani 1 1 d . . . . .
O12 O 0.8289(5) 0.5961(5) 1.0540(4) 0.0413(16) Uani 1 1 d . . . . .
N1 N 0.6244(7) 0.7417(7) 1.3530(5) 0.047(2) Uani 1 1 d . . . . .
H1A H 0.665305 0.736649 1.300671 0.056 Uiso 1 1 calc R U . . .
H1B H 0.652649 0.746107 1.390397 0.056 Uiso 1 1 calc R U . . .
N2 N 0.5223(6) 0.6540(5) 1.1986(4) 0.0297(16) Uani 1 1 d . . . . .
N3 N 0.5935(5) 0.6521(5) 1.1166(4) 0.0254(15) Uani 1 1 d . . . . .
N4 N 0.5369(7) 0.7212(6) 0.7574(5) 0.043(2) Uani 1 1 d . . . . .
H4A H 0.524459 0.664797 0.748459 0.051 Uiso 1 1 calc R U . . .
H4B H 0.569742 0.718595 0.793488 0.051 Uiso 1 1 calc R U . . .
N5 N 0.5572(5) 1.0001(5) 0.8150(4) 0.0261(16) Uani 1 1 d D . . . .
H5 H 0.503(5) 1.052(4) 0.817(5) 0.031 Uiso 1 1 d D U . . .
N6 N 0.6102(5) 1.0014(5) 0.8690(5) 0.0264(16) Uani 1 1 d . . . . .
C1 C 0.5161(8) 0.7429(7) 1.3764(5) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.4536(9) 0.7466(7) 1.4621(6) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.485952 0.750579 1.501540 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3470(9) 0.7445(7) 1.4876(6) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.305608 0.747894 1.545055 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2978(9) 0.7376(9) 1.4333(7) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.223288 0.736138 1.452890 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3584(7) 0.7327(7) 1.3479(6) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.325374 0.727091 1.309464 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4671(7) 0.7363(6) 1.3208(5) 0.0277(19) Uani 1 1 d . . . . .
C7 C 0.5299(7) 0.7299(6) 1.2299(5) 0.0288(19) Uani 1 1 d . . . . .
C8 C 0.5847(7) 0.5833(7) 1.0798(5) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.533386 0.539270 1.111737 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6461(7) 0.5677(7) 0.9948(5) 0.032(2) Uani 1 1 d . . . . .
C10 C 0.6385(8) 0.4798(8) 0.9674(7) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.594339 0.432736 1.006464 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6915(9) 0.4606(8) 0.8880(7) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.689549 0.398147 0.873426 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7482(8) 0.5319(8) 0.8282(6) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.781041 0.521494 0.771136 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7569(7) 0.6190(7) 0.8522(6) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.7053(7) 0.6402(6) 0.9354(6) 0.0265(19) Uani 1 1 d . . . . .
C15 C 0.8595(9) 0.6900(9) 0.7097(6) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.911392 0.628209 0.700978 0.081 Uiso 1 1 calc R U . . .
H15B H 0.894795 0.749687 0.679159 0.081 Uiso 1 1 calc R U . . .
H15C H 0.802265 0.688291 0.688563 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5052(7) 0.8125(7) 0.7155(5) 0.0290(19) Uani 1 1 d . . . . .
C17 C 0.4529(8) 0.8155(8) 0.6582(6) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.438069 0.753634 0.651475 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4223(7) 0.9049(8) 0.6114(6) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.385075 0.904279 0.574454 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4460(7) 0.9968(7) 0.6182(6) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.429010 1.058213 0.583666 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4953(7) 0.9964(7) 0.6771(5) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.509418 1.058630 0.683968 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5238(7) 0.9060(7) 0.7255(5) 0.0294(19) Uani 1 1 d . . . . .
C22 C 0.5753(6) 0.9118(6) 0.7858(5) 0.0248(18) Uani 1 1 d . . . . .
C23 C 0.5779(6) 1.0769(6) 0.9108(5) 0.0243(18) Uani 1 1 d . . . . .
H23 H 0.524512 1.129358 0.899080 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6206(6) 1.0836(6) 0.9745(5) 0.0242(18) Uani 1 1 d . . . . .
C25 C 0.6040(7) 1.1791(7) 1.0018(6) 0.031(2) Uani 1 1 d . . . . .
H25 H 0.566784 1.237244 0.976955 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6409(7) 1.1870(7) 1.0625(6) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.630905 1.251320 1.078937 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6933(7) 1.1029(7) 1.1013(5) 0.0288(19) Uani 1 1 d . . . . .
H27 H 0.717362 1.109519 1.144891 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7102(6) 1.0108(6) 1.0769(5) 0.0238(18) Uani 1 1 d . . . . .
C29 C 0.6746(6) 0.9983(6) 1.0134(5) 0.0235(18) Uani 1 1 d . . . . .
C30 C 0.7920(8) 0.9262(7) 1.1810(6) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.840997 0.976327 1.163158 0.055 Uiso 1 1 calc R U . . .
H30B H 0.827669 0.859374 1.199389 0.055 Uiso 1 1 calc R U . . .
H30C H 0.728975 0.946404 1.227830 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8578(9) 1.0271(9) 0.5784(6) 0.050(3) Uani 1 1 d . . . . .
H31A H 0.898467 0.964015 0.558367 0.075 Uiso 1 1 calc R U . . .
H31B H 0.897373 1.083868 0.546903 0.075 Uiso 1 1 calc R U . . .
H31C H 0.788722 1.039730 0.569714 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8406(7) 1.0176(8) 0.6711(5) 0.034(2) Uani 1 1 d . . . . .
C33 C 0.8759(8) 1.0886(8) 0.6962(6) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.906914 1.142283 0.654750 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8681(7) 1.0852(7) 0.7819(6) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.9003(10) 1.1712(8) 0.8051(7) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.845151 1.192661 0.855964 0.084 Uiso 1 1 calc R U . . .
H35B H 0.908535 1.228604 0.758435 0.084 Uiso 1 1 calc R U . . .
H35C H 0.967925 1.147938 0.816034 0.084 Uiso 1 1 calc R U . . .
C36 C 1.1364(9) 0.8391(13) 0.6965(8) 0.078(4) Uani 1 1 d . . . . .
H36A H 1.154936 0.773993 0.675967 0.118 Uiso 1 1 calc R U . . .
H36B H 1.197848 0.854260 0.705971 0.118 Uiso 1 1 calc R U . . .
H36C H 1.116350 0.893096 0.654323 0.118 Uiso 1 1 calc R U . . .
C37 C 1.0418(8) 0.8329(8) 0.7803(7) 0.046(3) Uani 1 1 d . . . . .
C38 C 1.0572(7) 0.8385(7) 0.8552(7) 0.043(3) Uani 1 1 d . . . . .
H38 H 1.123656 0.854797 0.850632 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9837(7) 0.8221(7) 0.9350(6) 0.036(2) Uani 1 1 d . . . . .
C40 C 1.0155(8) 0.8225(9) 1.0083(7) 0.051(3) Uani 1 1 d . . . . .
H40A H 0.985097 0.887120 1.029346 0.076 Uiso 1 1 calc R U . . .
H40B H 1.093312 0.814223 0.991120 0.076 Uiso 1 1 calc R U . . .
H40C H 0.989136 0.766327 1.053156 0.076 Uiso 1 1 calc R U . . .
C41 C 0.8931(11) 0.6161(10) 1.2808(8) 0.070(4) Uani 1 1 d . . . . .
H41A H 0.907084 0.684091 1.279225 0.105 Uiso 1 1 calc R U . . .
H41B H 0.956465 0.566448 1.281703 0.105 Uiso 1 1 calc R U . . .
H41C H 0.833097 0.598469 1.331640 0.105 Uiso 1 1 calc R U . . .
C42 C 0.8665(7) 0.6148(7) 1.2043(6) 0.039(2) Uani 1 1 d . . . . .
C43 C 0.8942(9) 0.5280(8) 1.1671(7) 0.054(3) Uani 1 1 d . . . . .
H43 H 0.930613 0.469083 1.191834 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8721(8) 0.5223(7) 1.0960(7) 0.047(3) Uani 1 1 d . . . . .
C45 C 0.8990(11) 0.4199(9) 1.0644(9) 0.078(4) Uani 1 1 d . . . . .
H45A H 0.859775 0.369660 1.108668 0.117 Uiso 1 1 calc R U . . .
H45B H 0.975630 0.396365 1.050314 0.117 Uiso 1 1 calc R U . . .
H45C H 0.878708 0.428309 1.013933 0.117 Uiso 1 1 calc R U . . .
O13 O 0.7040(9) 0.7476(7) 0.4912(6) 0.077(3) Uani 1 1 d . . . . .
H13 H 0.736835 0.691589 0.506743 0.116 Uiso 1 1 calc R U . . .
C46 C 0.7445(11) 0.8261(11) 0.5028(8) 0.067(3) Uani 1 1 d . U . . .
H46A H 0.773117 0.802681 0.550152 0.080 Uiso 1 1 calc R U . . .
H46B H 0.687027 0.883921 0.517133 0.080 Uiso 1 1 calc R U . . .
C47 C 0.8277(18) 0.8582(18) 0.4266(14) 0.150(9) Uani 1 1 d . U . . .
H47A H 0.897145 0.827789 0.432466 0.226 Uiso 1 1 calc R U . . .
H47B H 0.822185 0.932417 0.416552 0.226 Uiso 1 1 calc R U . . .
H47C H 0.820530 0.836112 0.378852 0.226 Uiso 1 1 calc R U . . .
O14 O 0.4575(6) 0.4778(5) 0.3092(4) 0.0446(17) Uani 1 1 d . . . . .
H14 H 0.456480 0.536882 0.281343 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5060(10) 0.4708(9) 0.3716(8) 0.058(3) Uani 1 1 d . U . . .
H48A H 0.485877 0.410555 0.415070 0.070 Uiso 1 1 calc R U . . .
H48B H 0.476314 0.531541 0.399633 0.070 Uiso 1 1 calc R U . . .
C49 C 0.6224(11) 0.4630(11) 0.3397(10) 0.083(4) Uani 1 1 d . U . . .
H49A H 0.651909 0.418726 0.296597 0.125 Uiso 1 1 calc R U . . .
H49B H 0.650303 0.434290 0.386380 0.125 Uiso 1 1 calc R U . . .
H49C H 0.642922 0.530736 0.314829 0.125 Uiso 1 1 calc R U . . .
O15 O 0.7400(7) 0.5757(6) 0.6027(5) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.676830 0.565265 0.616635 0.088 Uiso 1 1 calc R U . . .
C50 C 0.8099(12) 0.5014(12) 0.5537(10) 0.080(4) Uani 1 1 d . U . . .
H50A H 0.767082 0.464838 0.537196 0.097 Uiso 1 1 calc R U . . .
H50B H 0.857816 0.536543 0.501225 0.097 Uiso 1 1 calc R U . . .
C51 C 0.8726(15) 0.4296(15) 0.5966(12) 0.118(6) Uani 1 1 d . U . . .
H51A H 0.911129 0.465391 0.616967 0.177 Uiso 1 1 calc R U . . .
H51B H 0.923683 0.385356 0.557775 0.177 Uiso 1 1 calc R U . . .
H51C H 0.826272 0.388396 0.644620 0.177 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O12 2.286(6) . ?
Dy1 O11 2.295(6) . ?
Dy1 O2 2.304(5) . ?
Dy1 O1 2.316(5) . ?
Dy1 O5 2.320(5) . ?
Dy1 O10 2.403(6) . ?
Dy1 N3 2.492(7) . ?
Dy1 O6 2.591(6) . ?
Dy1 Dy2 3.5984(12) . ?
Dy2 O8 2.281(6) . ?
Dy2 O7 2.300(6) . ?
Dy2 O2 2.339(6) . ?
Dy2 O9 2.352(6) . ?
Dy2 O5 2.390(6) . ?
Dy2 O4 2.440(6) . ?
Dy2 O10 2.531(6) . ?
Dy2 O3 2.575(6) . ?
Dy2 N6 2.576(7) . ?
O1 C7 1.327(10) . ?
O2 C14 1.324(9) . ?
O3 C13 1.400(11) . ?
O3 C15 1.450(11) . ?
O4 C22 1.274(10) . ?
O5 C29 1.328(9) . ?
O6 C28 1.394(9) . ?
O6 C30 1.424(10) . ?
O7 C32 1.258(11) . ?
O8 C34 1.277(11) . ?
O9 C37 1.247(12) . ?
O10 C39 1.287(11) . ?
O11 C42 1.292(11) . ?
O12 C44 1.268(11) . ?
N1 C1 1.379(12) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C7 1.310(11) . ?
N2 N3 1.395(10) . ?
N3 C8 1.293(11) . ?
N4 C16 1.360(11) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C22 1.350(11) . ?
N5 N6 1.375(9) . ?
N5 H5 0.898(10) . ?
N6 C23 1.298(10) . ?
C1 C6 1.380(13) . ?
C1 C2 1.417(13) . ?
C2 C3 1.361(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.499(12) . ?
C8 C9 1.437(12) . ?
C8 H8 0.9500 . ?
C9 C14 1.400(12) . ?
C9 C10 1.420(13) . ?
C10 C11 1.351(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(12) . ?
C16 C21 1.411(12) . ?
C17 C18 1.377(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.474(12) . ?
C23 C24 1.443(11) . ?
C23 H23 0.9500 . ?
C24 C29 1.410(11) . ?
C24 C25 1.431(12) . ?
C25 C26 1.348(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.505(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.378(14) . ?
C33 C34 1.431(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.514(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.545(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.403(15) . ?
C38 C39 1.376(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.479(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.493(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.391(15) . ?
C43 C44 1.385(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.539(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O13 C46 1.387(14) . ?
O13 H13 0.8400 . ?
C46 C47 1.44(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O14 C48 1.431(13) . ?
O14 H14 0.8400 . ?
C48 C49 1.467(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O15 C50 1.428(15) . ?
O15 H15 0.8400 . ?
C50 C51 1.42(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Dy1 O11 73.0(2) . . ?
O12 Dy1 O2 74.9(2) . . ?
O11 Dy1 O2 147.9(2) . . ?
O12 Dy1 O1 126.2(2) . . ?
O11 Dy1 O1 80.1(2) . . ?
O2 Dy1 O1 119.9(2) . . ?
O12 Dy1 O5 139.7(2) . . ?
O11 Dy1 O5 140.6(2) . . ?
O2 Dy1 O5 69.2(2) . . ?
O1 Dy1 O5 88.23(19) . . ?
O12 Dy1 O10 83.4(2) . . ?
O11 Dy1 O10 103.8(2) . . ?
O2 Dy1 O10 72.5(2) . . ?
O1 Dy1 O10 149.0(2) . . ?
O5 Dy1 O10 69.04(19) . . ?
O12 Dy1 N3 76.9(2) . . ?
O11 Dy1 N3 102.3(2) . . ?
O2 Dy1 N3 69.9(2) . . ?
O1 Dy1 N3 64.4(2) . . ?
O5 Dy1 N3 106.3(2) . . ?
O10 Dy1 N3 140.9(2) . . ?
O12 Dy1 O6 140.6(2) . . ?
O11 Dy1 O6 76.3(2) . . ?
O2 Dy1 O6 132.02(19) . . ?
O1 Dy1 O6 70.60(19) . . ?
O5 Dy1 O6 64.31(18) . . ?
O10 Dy1 O6 80.4(2) . . ?
N3 Dy1 O6 134.4(2) . . ?
O12 Dy1 Dy2 98.98(17) . . ?
O11 Dy1 Dy2 148.42(17) . . ?
O2 Dy1 Dy2 39.54(15) . . ?
O1 Dy1 Dy2 125.62(14) . . ?
O5 Dy1 Dy2 40.90(14) . . ?
O10 Dy1 Dy2 44.59(14) . . ?
N3 Dy1 Dy2 105.54(16) . . ?
O6 Dy1 Dy2 94.26(13) . . ?
O8 Dy2 O7 75.4(2) . . ?
O8 Dy2 O2 140.9(2) . . ?
O7 Dy2 O2 143.6(2) . . ?
O8 Dy2 O9 79.2(2) . . ?
O7 Dy2 O9 72.1(2) . . ?
O2 Dy2 O9 110.9(2) . . ?
O8 Dy2 O5 78.4(2) . . ?
O7 Dy2 O5 138.0(2) . . ?
O2 Dy2 O5 67.47(18) . . ?
O9 Dy2 O5 133.5(2) . . ?
O8 Dy2 O4 130.1(2) . . ?
O7 Dy2 O4 70.5(2) . . ?
O2 Dy2 O4 78.38(19) . . ?
O9 Dy2 O4 121.2(2) . . ?
O5 Dy2 O4 104.31(18) . . ?
O8 Dy2 O10 79.6(2) . . ?
O7 Dy2 O10 137.9(2) . . ?
O2 Dy2 O10 69.59(19) . . ?
O9 Dy2 O10 70.4(2) . . ?
O5 Dy2 O10 65.85(18) . . ?
O4 Dy2 O10 147.87(19) . . ?
O8 Dy2 O3 145.4(2) . . ?
O7 Dy2 O3 86.1(2) . . ?
O2 Dy2 O3 64.03(19) . . ?
O9 Dy2 O3 67.3(2) . . ?
O5 Dy2 O3 131.50(19) . . ?
O4 Dy2 O3 66.6(2) . . ?
O10 Dy2 O3 96.2(2) . . ?
O8 Dy2 N6 76.0(2) . . ?
O7 Dy2 N6 76.6(2) . . ?
O2 Dy2 N6 104.9(2) . . ?
O9 Dy2 N6 143.9(2) . . ?
O5 Dy2 N6 65.5(2) . . ?
O4 Dy2 N6 61.6(2) . . ?
O10 Dy2 N6 128.7(2) . . ?
O3 Dy2 N6 128.2(2) . . ?
O8 Dy2 Dy1 102.11(16) . . ?
O7 Dy2 Dy1 177.15(16) . . ?
O2 Dy2 Dy1 38.84(13) . . ?
O9 Dy2 Dy1 108.95(17) . . ?
O5 Dy2 Dy1 39.46(12) . . ?
O4 Dy2 Dy1 110.69(14) . . ?
O10 Dy2 Dy1 41.81(13) . . ?
O3 Dy2 Dy1 96.72(14) . . ?
N6 Dy2 Dy1 101.55(16) . . ?
C7 O1 Dy1 118.5(5) . . ?
C14 O2 Dy1 131.7(5) . . ?
C14 O2 Dy2 123.3(5) . . ?
Dy1 O2 Dy2 101.6(2) . . ?
C13 O3 C15 117.3(8) . . ?
C13 O3 Dy2 116.4(5) . . ?
C15 O3 Dy2 122.2(6) . . ?
C22 O4 Dy2 118.9(5) . . ?
C29 O5 Dy1 124.6(5) . . ?
C29 O5 Dy2 125.1(5) . . ?
Dy1 O5 Dy2 99.64(19) . . ?
C28 O6 C30 116.7(7) . . ?
C28 O6 Dy1 115.5(5) . . ?
C30 O6 Dy1 125.6(5) . . ?
C32 O7 Dy2 134.1(6) . . ?
C34 O8 Dy2 134.9(6) . . ?
C37 O9 Dy2 133.9(6) . . ?
C39 O10 Dy1 137.7(6) . . ?
C39 O10 Dy2 127.6(6) . . ?
Dy1 O10 Dy2 93.6(2) . . ?
C42 O11 Dy1 137.1(7) . . ?
C44 O12 Dy1 136.7(7) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 N3 111.5(7) . . ?
C8 N3 N2 114.6(7) . . ?
C8 N3 Dy1 128.2(6) . . ?
N2 N3 Dy1 116.0(5) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 N5 N6 115.6(7) . . ?
C22 N5 H5 130(6) . . ?
N6 N5 H5 112(6) . . ?
C23 N6 N5 116.2(7) . . ?
C23 N6 Dy2 129.9(5) . . ?
N5 N6 Dy2 113.2(5) . . ?
N1 C1 C6 122.7(8) . . ?
N1 C1 C2 118.3(9) . . ?
C6 C1 C2 118.9(9) . . ?
C3 C2 C1 119.6(10) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 122.0(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.0(9) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C1 C6 C5 120.9(8) . . ?
C1 C6 C7 121.0(8) . . ?
C5 C6 C7 118.0(8) . . ?
N2 C7 O1 123.7(8) . . ?
N2 C7 C6 118.2(8) . . ?
O1 C7 C6 118.0(8) . . ?
N3 C8 C9 125.5(8) . . ?
N3 C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
C14 C9 C10 118.4(8) . . ?
C14 C9 C8 122.6(8) . . ?
C10 C9 C8 118.8(9) . . ?
C11 C10 C9 122.6(10) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 O3 125.5(8) . . ?
C12 C13 C14 122.5(8) . . ?
O3 C13 C14 112.0(7) . . ?
O2 C14 C9 122.3(8) . . ?
O2 C14 C13 120.3(8) . . ?
C9 C14 C13 117.3(8) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 119.4(8) . . ?
N4 C16 C21 123.3(8) . . ?
C17 C16 C21 117.4(8) . . ?
C18 C17 C16 122.3(9) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 118.8(9) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 120.7(8) . . ?
C20 C21 C22 117.5(8) . . ?
C16 C21 C22 121.8(8) . . ?
O4 C22 N5 119.2(7) . . ?
O4 C22 C21 122.2(8) . . ?
N5 C22 C21 118.5(7) . . ?
N6 C23 C24 122.1(7) . . ?
N6 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C29 C24 C25 118.5(8) . . ?
C29 C24 C23 122.3(8) . . ?
C25 C24 C23 119.1(7) . . ?
C26 C25 C24 120.4(8) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 O6 125.1(7) . . ?
C27 C28 C29 121.4(8) . . ?
O6 C28 C29 113.5(7) . . ?
O5 C29 C28 119.9(7) . . ?
O5 C29 C24 121.4(7) . . ?
C28 C29 C24 118.6(7) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 126.6(8) . . ?
O7 C32 C31 115.4(8) . . ?
C33 C32 C31 118.0(9) . . ?
C32 C33 C34 123.2(9) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
O8 C34 C33 124.8(9) . . ?
O8 C34 C35 115.6(9) . . ?
C33 C34 C35 119.5(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 C38 125.6(9) . . ?
O9 C37 C36 114.8(10) . . ?
C38 C37 C36 119.5(10) . . ?
C39 C38 C37 125.2(9) . . ?
C39 C38 H38 117.4 . . ?
C37 C38 H38 117.4 . . ?
O10 C39 C38 124.6(9) . . ?
O10 C39 C40 116.9(9) . . ?
C38 C39 C40 118.6(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 123.4(9) . . ?
O11 C42 C41 115.3(9) . . ?
C43 C42 C41 121.3(9) . . ?
C44 C43 C42 123.9(9) . . ?
C44 C43 H43 118.0 . . ?
C42 C43 H43 118.0 . . ?
O12 C44 C43 124.9(9) . . ?
O12 C44 C45 115.8(10) . . ?
C43 C44 C45 119.3(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O13 H13 109.5 . . ?
O13 C46 C47 109.4(13) . . ?
O13 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
O13 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O14 H14 109.5 . . ?
O14 C48 C49 115.3(11) . . ?
O14 C48 H48A 108.5 . . ?
C49 C48 H48A 108.5 . . ?
O14 C48 H48B 108.5 . . ?
C49 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O15 H15 109.5 . . ?
C51 C50 O15 113.6(14) . . ?
C51 C50 H50A 108.9 . . ?
O15 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O15 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 -175.3(8) . . . . ?
C7 N2 N3 Dy1 16.2(8) . . . . ?
C22 N5 N6 C23 -166.4(7) . . . . ?
C22 N5 N6 Dy2 21.6(9) . . . . ?
N1 C1 C2 C3 -177.9(9) . . . . ?
C6 C1 C2 C3 -0.5(14) . . . . ?
C1 C2 C3 C4 0.8(15) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C3 C4 C5 C6 -0.8(15) . . . . ?
N1 C1 C6 C5 176.9(9) . . . . ?
C2 C1 C6 C5 -0.4(13) . . . . ?
N1 C1 C6 C7 -1.5(14) . . . . ?
C2 C1 C6 C7 -178.7(8) . . . . ?
C4 C5 C6 C1 1.0(14) . . . . ?
C4 C5 C6 C7 179.4(9) . . . . ?
N3 N2 C7 O1 2.5(11) . . . . ?
N3 N2 C7 C6 -173.6(7) . . . . ?
Dy1 O1 C7 N2 -21.9(10) . . . . ?
Dy1 O1 C7 C6 154.2(6) . . . . ?
C1 C6 C7 N2 125.5(9) . . . . ?
C5 C6 C7 N2 -52.9(11) . . . . ?
C1 C6 C7 O1 -50.8(11) . . . . ?
C5 C6 C7 O1 130.8(8) . . . . ?
N2 N3 C8 C9 177.9(8) . . . . ?
Dy1 N3 C8 C9 -15.2(13) . . . . ?
N3 C8 C9 C14 -15.4(14) . . . . ?
N3 C8 C9 C10 170.9(9) . . . . ?
C14 C9 C10 C11 4.4(15) . . . . ?
C8 C9 C10 C11 178.4(10) . . . . ?
C9 C10 C11 C12 -5.8(17) . . . . ?
C10 C11 C12 C13 5.0(17) . . . . ?
C11 C12 C13 O3 177.6(9) . . . . ?
C11 C12 C13 C14 -3.2(15) . . . . ?
C15 O3 C13 C12 7.7(13) . . . . ?
Dy2 O3 C13 C12 165.2(8) . . . . ?
C15 O3 C13 C14 -171.7(8) . . . . ?
Dy2 O3 C13 C14 -14.1(9) . . . . ?
Dy1 O2 C14 C9 40.3(11) . . . . ?
Dy2 O2 C14 C9 -164.4(6) . . . . ?
Dy1 O2 C14 C13 -138.2(7) . . . . ?
Dy2 O2 C14 C13 17.1(10) . . . . ?
C10 C9 C14 O2 179.1(8) . . . . ?
C8 C9 C14 O2 5.4(13) . . . . ?
C10 C9 C14 C13 -2.3(12) . . . . ?
C8 C9 C14 C13 -176.0(8) . . . . ?
C12 C13 C14 O2 -179.6(8) . . . . ?
O3 C13 C14 O2 -0.2(11) . . . . ?
C12 C13 C14 C9 1.8(13) . . . . ?
O3 C13 C14 C9 -178.8(7) . . . . ?
N4 C16 C17 C18 -177.5(9) . . . . ?
C21 C16 C17 C18 1.5(14) . . . . ?
C16 C17 C18 C19 1.9(14) . . . . ?
C17 C18 C19 C20 -3.8(14) . . . . ?
C18 C19 C20 C21 2.4(14) . . . . ?
C19 C20 C21 C16 1.0(13) . . . . ?
C19 C20 C21 C22 180.0(8) . . . . ?
N4 C16 C21 C20 176.0(9) . . . . ?
C17 C16 C21 C20 -2.9(13) . . . . ?
N4 C16 C21 C22 -2.8(13) . . . . ?
C17 C16 C21 C22 178.2(8) . . . . ?
Dy2 O4 C22 N5 -31.1(10) . . . . ?
Dy2 O4 C22 C21 151.4(6) . . . . ?
N6 N5 C22 O4 4.3(11) . . . . ?
N6 N5 C22 C21 -178.1(7) . . . . ?
C20 C21 C22 O4 -157.8(8) . . . . ?
C16 C21 C22 O4 21.1(13) . . . . ?
C20 C21 C22 N5 24.6(12) . . . . ?
C16 C21 C22 N5 -156.5(8) . . . . ?
N5 N6 C23 C24 175.0(7) . . . . ?
Dy2 N6 C23 C24 -14.6(12) . . . . ?
N6 C23 C24 C29 -19.3(13) . . . . ?
N6 C23 C24 C25 163.3(8) . . . . ?
C29 C24 C25 C26 1.0(13) . . . . ?
C23 C24 C25 C26 178.5(8) . . . . ?
C24 C25 C26 C27 -1.6(14) . . . . ?
C25 C26 C27 C28 1.4(14) . . . . ?
C26 C27 C28 O6 -179.1(8) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C30 O6 C28 C27 2.9(12) . . . . ?
Dy1 O6 C28 C27 167.0(7) . . . . ?
C30 O6 C28 C29 -175.6(7) . . . . ?
Dy1 O6 C28 C29 -11.6(9) . . . . ?
Dy1 O5 C29 C28 11.9(10) . . . . ?
Dy2 O5 C29 C28 -125.2(7) . . . . ?
Dy1 O5 C29 C24 -165.4(6) . . . . ?
Dy2 O5 C29 C24 57.5(9) . . . . ?
C27 C28 C29 O5 -177.3(7) . . . . ?
O6 C28 C29 O5 1.3(11) . . . . ?
C27 C28 C29 C24 0.2(13) . . . . ?
O6 C28 C29 C24 178.7(7) . . . . ?
C25 C24 C29 O5 177.1(7) . . . . ?
C23 C24 C29 O5 -0.4(12) . . . . ?
C25 C24 C29 C28 -0.3(12) . . . . ?
C23 C24 C29 C28 -177.7(8) . . . . ?
Dy2 O7 C32 C33 -11.4(15) . . . . ?
Dy2 O7 C32 C31 166.4(7) . . . . ?
O7 C32 C33 C34 0.4(16) . . . . ?
C31 C32 C33 C34 -177.4(9) . . . . ?
Dy2 O8 C34 C33 -3.9(14) . . . . ?
Dy2 O8 C34 C35 178.0(6) . . . . ?
C32 C33 C34 O8 7.2(15) . . . . ?
C32 C33 C34 C35 -174.8(9) . . . . ?
Dy2 O9 C37 C38 22.1(16) . . . . ?
Dy2 O9 C37 C36 -156.1(8) . . . . ?
O9 C37 C38 C39 9.8(17) . . . . ?
C36 C37 C38 C39 -172.0(11) . . . . ?
Dy1 O10 C39 C38 170.2(7) . . . . ?
Dy2 O10 C39 C38 -25.1(13) . . . . ?
Dy1 O10 C39 C40 -10.5(13) . . . . ?
Dy2 O10 C39 C40 154.2(7) . . . . ?
C37 C38 C39 O10 -5.8(16) . . . . ?
C37 C38 C39 C40 175.0(10) . . . . ?
Dy1 O11 C42 C43 -0.4(16) . . . . ?
Dy1 O11 C42 C41 -178.0(8) . . . . ?
O11 C42 C43 C44 2.7(18) . . . . ?
C41 C42 C43 C44 -179.8(12) . . . . ?
Dy1 O12 C44 C43 -13.2(18) . . . . ?
Dy1 O12 C44 C45 165.9(7) . . . . ?
C42 C43 C44 O12 4(2) . . . . ?
C42 C43 C44 C45 -175.4(11) . . . . ?

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
_geom_hbond_publ_flag
O15 H15 O14 0.84 1.94 2.728(11) 157.0 2_666 yes
O14 H14 N2 0.84 2.01 2.792(10) 154.7 1_554 yes
O13 H13 O15 0.84 2.02 2.755(13) 146.0 . yes
C30 H30B O11 0.98 2.37 3.076(12) 128.1 . yes
C23 H23 O1 0.95 2.49 3.339(10) 148.2 2_677 yes
N5 H5 O1 0.898(10) 2.19(3) 3.070(9) 165(8) 2_677 yes
N4 H4B O4 0.88 2.11 2.748(10) 128.7 . yes
N4 H4A O14 0.88 2.31 3.156(10) 161.8 2_666 yes
N1 H1A O11 0.88 2.40 3.255(11) 163.3 . yes
N1 H1A O1 0.88 2.40 2.941(10) 120.2 . yes
N1 H1B O13 0.88 2.10 2.975(11) 172.7 1_556 yes

_refine_diff_density_max         2.177
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.213

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1942027'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C51 H66 N6 O15 Tb2'
_chemical_formula_weight         1320.93

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'
Tb Tb -0.1723 4.1537 '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                   13.596(3)
_cell_length_b                   13.654(3)
_cell_length_c                   17.217(3)
_cell_angle_alpha                77.06(3)
_cell_angle_beta                 68.79(3)
_cell_angle_gamma                77.60(3)
_cell_volume                     2872.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8659
_cell_measurement_theta_min      1.6243
_cell_measurement_theta_max      27.8984

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.509
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27560
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10124
_reflns_number_gt                8859
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0456P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10124
_refine_ls_number_parameters     684
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_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
Tb1 Tb 0.74081(2) 0.75607(2) 1.07311(2) 0.02019(7) Uani 1 1 d . . . . .
Tb2 Tb 0.77653(2) 0.86529(2) 0.85493(2) 0.02050(7) Uani 1 1 d . . . . .
O1 O 0.5942(2) 0.7974(2) 1.18920(17) 0.0227(6) Uani 1 1 d . . . . .
O2 O 0.7156(2) 0.7251(2) 0.95459(17) 0.0231(6) Uani 1 1 d . . . . .
O3 O 0.8149(2) 0.6945(2) 0.80041(18) 0.0292(7) Uani 1 1 d . . . . .
O4 O 0.6328(2) 0.8367(2) 0.81261(18) 0.0250(6) Uani 1 1 d . . . . .
O5 O 0.6888(2) 0.90655(19) 0.99406(17) 0.0204(6) Uani 1 1 d . . . . .
O6 O 0.7605(2) 0.9217(2) 1.11226(18) 0.0244(6) Uani 1 1 d . . . . .
O7 O 0.7979(2) 0.9431(2) 0.71658(18) 0.0327(7) Uani 1 1 d . . . . .
O8 O 0.8392(2) 1.0137(2) 0.84177(18) 0.0281(7) Uani 1 1 d . . . . .
O9 O 0.9571(2) 0.8250(2) 0.7747(2) 0.0355(8) Uani 1 1 d . . . . .
O10 O 0.8889(2) 0.8077(2) 0.95059(19) 0.0275(7) Uani 1 1 d . . . . .
O11 O 0.8146(3) 0.6987(2) 1.1795(2) 0.0344(8) Uani 1 1 d . . . . .
O12 O 0.8300(3) 0.5947(2) 1.0564(2) 0.0386(8) Uani 1 1 d . . . . .
N1 N 0.6249(3) 0.7407(3) 1.3523(2) 0.0409(10) Uani 1 1 d . . . . .
H1A H 0.665069 0.735971 1.299745 0.049 Uiso 1 1 calc R U . . .
H1B H 0.654013 0.744655 1.389350 0.049 Uiso 1 1 calc R U . . .
N2 N 0.5221(3) 0.6537(3) 1.1995(2) 0.0251(8) Uani 1 1 d . . . . .
N3 N 0.5932(3) 0.6524(2) 1.1163(2) 0.0217(7) Uani 1 1 d . . . . .
N4 N 0.5366(3) 0.7222(3) 0.7578(2) 0.0351(9) Uani 1 1 d . . . . .
H4A H 0.521808 0.665898 0.750558 0.042 Uiso 1 1 calc R U . . .
H4B H 0.570529 0.719647 0.793319 0.042 Uiso 1 1 calc R U . . .
N5 N 0.5570(3) 1.0006(3) 0.8145(2) 0.0218(7) Uani 1 1 d D . . . .
H5 H 0.504(2) 1.051(2) 0.811(3) 0.026 Uiso 1 1 d D U . . .
N6 N 0.6099(3) 1.0024(2) 0.8694(2) 0.0197(7) Uani 1 1 d . . . . .
C1 C 0.5171(4) 0.7420(3) 1.3764(3) 0.0314(10) Uani 1 1 d . . . . .
C2 C 0.4543(4) 0.7463(3) 1.4608(3) 0.0393(12) Uani 1 1 d . . . . .
H2 H 0.486434 0.751366 1.500205 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3462(5) 0.7433(4) 1.4871(3) 0.0518(15) Uani 1 1 d . . . . .
H3 H 0.304833 0.746257 1.544573 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2975(4) 0.7362(4) 1.4322(3) 0.0476(14) Uani 1 1 d . . . . .
H4 H 0.223054 0.733754 1.451409 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3577(4) 0.7326(3) 1.3480(3) 0.0360(11) Uani 1 1 d . . . . .
H5A H 0.324237 0.727892 1.309448 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4667(4) 0.7359(3) 1.3198(3) 0.0270(10) Uani 1 1 d . . . . .
C7 C 0.5313(3) 0.7297(3) 1.2301(3) 0.0227(9) Uani 1 1 d . . . . .
C8 C 0.5847(4) 0.5829(3) 1.0807(3) 0.0267(10) Uani 1 1 d . . . . .
H8 H 0.534517 0.538138 1.113272 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6451(3) 0.5674(3) 0.9953(3) 0.0263(9) Uani 1 1 d . . . . .
C10 C 0.6383(4) 0.4789(3) 0.9699(3) 0.0339(11) Uani 1 1 d . . . . .
H10 H 0.596708 0.430770 1.009953 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6899(4) 0.4603(4) 0.8891(3) 0.0422(13) Uani 1 1 d . . . . .
H11 H 0.685144 0.399457 0.873552 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7501(4) 0.5320(3) 0.8293(3) 0.0364(11) Uani 1 1 d . . . . .
H12 H 0.785991 0.520115 0.772827 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7570(3) 0.6197(3) 0.8529(3) 0.0252(9) Uani 1 1 d . . . . .
C14 C 0.7058(3) 0.6394(3) 0.9366(3) 0.0236(9) Uani 1 1 d . . . . .
C15 C 0.8591(4) 0.6883(4) 0.7120(3) 0.0432(13) Uani 1 1 d . . . . .
H15A H 0.915591 0.629651 0.702984 0.065 Uiso 1 1 calc R U . . .
H15B H 0.888993 0.750537 0.681014 0.065 Uiso 1 1 calc R U . . .
H15C H 0.802985 0.680498 0.691742 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5069(3) 0.8135(3) 0.7141(3) 0.0256(9) Uani 1 1 d . . . . .
C17 C 0.4528(4) 0.8165(3) 0.6577(3) 0.0314(10) Uani 1 1 d . . . . .
H17 H 0.435920 0.755195 0.651621 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4240(4) 0.9063(4) 0.6111(3) 0.0342(11) Uani 1 1 d . . . . .
H18 H 0.388515 0.905727 0.572844 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4454(4) 0.9977(3) 0.6185(3) 0.0339(11) Uani 1 1 d . . . . .
H19 H 0.426264 1.059403 0.585215 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4953(4) 0.9966(3) 0.6756(3) 0.0286(10) Uani 1 1 d . . . . .
H20 H 0.510284 1.058958 0.681343 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5244(3) 0.9075(3) 0.7252(3) 0.0235(9) Uani 1 1 d . . . . .
C22 C 0.5744(3) 0.9118(3) 0.7865(2) 0.0212(9) Uani 1 1 d . . . . .
C23 C 0.5780(3) 1.0771(3) 0.9109(2) 0.0230(9) Uani 1 1 d . . . . .
H23 H 0.523911 1.129105 0.899508 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6210(3) 1.0851(3) 0.9742(2) 0.0189(8) Uani 1 1 d . . . . .
C25 C 0.6041(3) 1.1785(3) 1.0008(3) 0.0243(9) Uani 1 1 d . . . . .
H25 H 0.566547 1.236084 0.975618 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6408(3) 1.1888(3) 1.0625(3) 0.0263(9) Uani 1 1 d . . . . .
H26 H 0.630106 1.253435 1.078714 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6936(3) 1.1046(3) 1.1016(3) 0.0225(9) Uani 1 1 d . . . . .
H27 H 0.718621 1.111311 1.144700 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7093(3) 1.0115(3) 1.0773(2) 0.0206(9) Uani 1 1 d . . . . .
C29 C 0.6746(3) 0.9987(3) 1.0135(2) 0.0179(8) Uani 1 1 d . . . . .
C30 C 0.7913(4) 0.9284(3) 1.1822(3) 0.0309(10) Uani 1 1 d . . . . .
H30A H 0.844465 0.974704 1.163328 0.046 Uiso 1 1 calc R U . . .
H30B H 0.822025 0.860901 1.204185 0.046 Uiso 1 1 calc R U . . .
H30C H 0.728556 0.954307 1.226789 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8573(5) 1.0272(4) 0.5783(3) 0.0523(15) Uani 1 1 d . . . . .
H31A H 0.892519 0.962269 0.559068 0.079 Uiso 1 1 calc R U . . .
H31B H 0.901745 1.080132 0.546131 0.079 Uiso 1 1 calc R U . . .
H31C H 0.787839 1.045518 0.569605 0.079 Uiso 1 1 calc R U . . .
C32 C 0.8416(4) 1.0177(4) 0.6700(3) 0.0344(11) Uani 1 1 d . . . . .
C33 C 0.8750(4) 1.0891(4) 0.6988(3) 0.0414(12) Uani 1 1 d . . . . .
H33 H 0.904084 1.144279 0.658264 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8691(3) 1.0858(3) 0.7818(3) 0.0324(11) Uani 1 1 d . . . . .
C35 C 0.8989(5) 1.1726(4) 0.8059(4) 0.0573(16) Uani 1 1 d . . . . .
H35A H 0.838235 1.200492 0.850946 0.086 Uiso 1 1 calc R U . . .
H35B H 0.917504 1.225793 0.756603 0.086 Uiso 1 1 calc R U . . .
H35C H 0.960111 1.147639 0.825875 0.086 Uiso 1 1 calc R U . . .
C36 C 1.1374(4) 0.8360(6) 0.6995(4) 0.070(2) Uani 1 1 d . . . . .
H36A H 1.160372 0.767866 0.683877 0.105 Uiso 1 1 calc R U . . .
H36B H 1.196136 0.858136 0.708003 0.105 Uiso 1 1 calc R U . . .
H36C H 1.116774 0.883507 0.654208 0.105 Uiso 1 1 calc R U . . .
C37 C 1.0430(4) 0.8334(4) 0.7802(3) 0.0371(12) Uani 1 1 d . . . . .
C38 C 1.0587(4) 0.8397(3) 0.8558(3) 0.0359(11) Uani 1 1 d . . . . .
H38 H 1.125078 0.856020 0.851631 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9840(3) 0.8236(3) 0.9353(3) 0.0327(11) Uani 1 1 d . . . . .
C40 C 1.0163(4) 0.8194(4) 1.0114(3) 0.0486(14) Uani 1 1 d . . . . .
H40A H 0.984935 0.882301 1.035116 0.073 Uiso 1 1 calc R U . . .
H40B H 1.094228 0.811753 0.994399 0.073 Uiso 1 1 calc R U . . .
H40C H 0.990760 0.761351 1.054045 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8957(5) 0.6172(5) 1.2818(4) 0.0679(19) Uani 1 1 d . . . . .
H41A H 0.931484 0.676100 1.272069 0.102 Uiso 1 1 calc R U . . .
H41B H 0.943450 0.554726 1.292557 0.102 Uiso 1 1 calc R U . . .
H41C H 0.830462 0.621549 1.330818 0.102 Uiso 1 1 calc R U . . .
C42 C 0.8679(4) 0.6158(4) 1.2055(3) 0.0405(12) Uani 1 1 d . . . . .
C43 C 0.8967(4) 0.5301(4) 1.1684(4) 0.0515(15) Uani 1 1 d . . . . .
H43 H 0.934862 0.472141 1.192710 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8737(4) 0.5222(4) 1.0973(4) 0.0448(13) Uani 1 1 d . . . . .
C45 C 0.9008(5) 0.4204(4) 1.0673(4) 0.071(2) Uani 1 1 d . . . . .
H45A H 0.845289 0.378331 1.101824 0.106 Uiso 1 1 calc R U . . .
H45B H 0.969662 0.386037 1.072683 0.106 Uiso 1 1 calc R U . . .
H45C H 0.904845 0.430935 1.008088 0.106 Uiso 1 1 calc R U . . .
O13 O 0.7037(4) 0.7486(4) 0.4908(3) 0.0759(14) Uani 1 1 d . . . . .
H13 H 0.713160 0.696111 0.525081 0.114 Uiso 1 1 calc R U . . .
C46 C 0.7460(5) 0.8267(5) 0.5023(4) 0.0660(18) Uani 1 1 d . U . . .
H46A H 0.689458 0.885691 0.515098 0.079 Uiso 1 1 calc R U . . .
H46B H 0.772755 0.803306 0.550693 0.079 Uiso 1 1 calc R U . . .
C47 C 0.8288(9) 0.8557(9) 0.4301(7) 0.161(5) Uani 1 1 d . U . . .
H47A H 0.895225 0.810714 0.431033 0.242 Uiso 1 1 calc R U . . .
H47B H 0.836982 0.925890 0.428157 0.242 Uiso 1 1 calc R U . . .
H47C H 0.812783 0.851016 0.380034 0.242 Uiso 1 1 calc R U . . .
O14 O 0.4588(3) 0.4767(2) 0.3089(2) 0.0407(8) Uani 1 1 d . . . . .
H14 H 0.465852 0.532761 0.276744 0.061 Uiso 1 1 calc R U . . .
C48 C 0.5060(5) 0.4699(4) 0.3717(4) 0.0567(15) Uani 1 1 d . U . . .
H48A H 0.485994 0.410115 0.415499 0.068 Uiso 1 1 calc R U . . .
H48B H 0.477941 0.531288 0.399099 0.068 Uiso 1 1 calc R U . . .
C49 C 0.6251(6) 0.4605(5) 0.3350(5) 0.087(2) Uani 1 1 d . U . . .
H49A H 0.652554 0.403609 0.303147 0.131 Uiso 1 1 calc R U . . .
H49B H 0.655398 0.448126 0.380626 0.131 Uiso 1 1 calc R U . . .
H49C H 0.645301 0.523465 0.297184 0.131 Uiso 1 1 calc R U . . .
O15 O 0.7396(3) 0.5763(3) 0.6036(2) 0.0556(10) Uani 1 1 d . . . . .
H15 H 0.681107 0.555806 0.632575 0.083 Uiso 1 1 calc R U . . .
C50 C 0.8073(6) 0.5014(6) 0.5527(5) 0.083(2) Uani 1 1 d . U . . .
H50A H 0.854114 0.535476 0.499331 0.099 Uiso 1 1 calc R U . . .
H50B H 0.762806 0.463949 0.538620 0.099 Uiso 1 1 calc R U . . .
C51 C 0.8723(7) 0.4302(7) 0.5980(6) 0.117(3) Uani 1 1 d . U . . .
H51A H 0.910042 0.467986 0.617634 0.175 Uiso 1 1 calc R U . . .
H51B H 0.924309 0.385193 0.560200 0.175 Uiso 1 1 calc R U . . .
H51C H 0.826401 0.389592 0.646598 0.175 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O12 2.301(3) . ?
Tb1 O11 2.308(3) . ?
Tb1 O5 2.323(3) . ?
Tb1 O2 2.327(3) . ?
Tb1 O1 2.329(3) . ?
Tb1 O10 2.423(3) . ?
Tb1 N3 2.501(3) . ?
Tb1 O6 2.592(3) . ?
Tb1 Tb2 3.6128(11) . ?
Tb2 O8 2.297(3) . ?
Tb2 O7 2.320(3) . ?
Tb2 O2 2.340(3) . ?
Tb2 O9 2.354(3) . ?
Tb2 O5 2.393(3) . ?
Tb2 O4 2.447(3) . ?
Tb2 O10 2.527(3) . ?
Tb2 N6 2.584(3) . ?
Tb2 O3 2.588(3) . ?
O1 C7 1.302(5) . ?
O2 C14 1.319(5) . ?
O3 C13 1.376(5) . ?
O3 C15 1.434(5) . ?
O4 C22 1.259(5) . ?
O5 C29 1.330(4) . ?
O6 C28 1.399(5) . ?
O6 C30 1.437(5) . ?
O7 C32 1.259(5) . ?
O8 C34 1.271(5) . ?
O9 C37 1.237(5) . ?
O10 C39 1.279(5) . ?
O11 C42 1.289(5) . ?
O12 C44 1.251(6) . ?
N1 C1 1.369(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C7 1.311(5) . ?
N2 N3 1.411(5) . ?
N3 C8 1.283(5) . ?
N4 C16 1.367(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C22 1.346(5) . ?
N5 N6 1.388(4) . ?
N5 H5 0.896(10) . ?
N6 C23 1.284(5) . ?
C1 C6 1.402(6) . ?
C1 C2 1.402(6) . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.486(6) . ?
C8 C9 1.439(6) . ?
C8 H8 0.9500 . ?
C9 C14 1.403(6) . ?
C9 C10 1.404(6) . ?
C10 C11 1.367(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(6) . ?
C16 C21 1.420(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.465(5) . ?
C23 C24 1.442(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 C29 1.418(5) . ?
C25 C26 1.370(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.493(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.404(7) . ?
C33 C34 1.393(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.513(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.512(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.417(7) . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.513(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.499(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.374(7) . ?
C43 C44 1.400(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.516(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O13 C46 1.395(7) . ?
O13 H13 0.8400 . ?
C46 C47 1.389(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O14 C48 1.422(6) . ?
O14 H14 0.8400 . ?
C48 C49 1.499(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O15 C50 1.441(8) . ?
O15 H15 0.8400 . ?
C50 C51 1.457(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Tb1 O11 72.66(12) . . ?
O12 Tb1 O5 140.25(11) . . ?
O11 Tb1 O5 140.44(10) . . ?
O12 Tb1 O2 75.62(11) . . ?
O11 Tb1 O2 148.28(10) . . ?
O5 Tb1 O2 68.90(9) . . ?
O12 Tb1 O1 125.15(11) . . ?
O11 Tb1 O1 79.68(11) . . ?
O5 Tb1 O1 88.91(10) . . ?
O2 Tb1 O1 120.09(10) . . ?
O12 Tb1 O10 83.97(11) . . ?
O11 Tb1 O10 104.04(11) . . ?
O5 Tb1 O10 68.74(10) . . ?
O2 Tb1 O10 72.10(10) . . ?
O1 Tb1 O10 149.48(10) . . ?
O12 Tb1 N3 76.81(11) . . ?
O11 Tb1 N3 102.84(11) . . ?
O5 Tb1 N3 105.98(10) . . ?
O2 Tb1 N3 69.65(10) . . ?
O1 Tb1 N3 64.36(10) . . ?
O10 Tb1 N3 140.31(10) . . ?
O12 Tb1 O6 140.51(10) . . ?
O11 Tb1 O6 76.40(10) . . ?
O5 Tb1 O6 64.08(9) . . ?
O2 Tb1 O6 131.47(9) . . ?
O1 Tb1 O6 71.05(10) . . ?
O10 Tb1 O6 80.32(10) . . ?
N3 Tb1 O6 134.60(10) . . ?
O12 Tb1 Tb2 99.68(9) . . ?
O11 Tb1 Tb2 148.30(8) . . ?
O5 Tb1 Tb2 40.72(7) . . ?
O2 Tb1 Tb2 39.41(7) . . ?
O1 Tb1 Tb2 126.13(7) . . ?
O10 Tb1 Tb2 44.27(7) . . ?
N3 Tb1 Tb2 105.21(8) . . ?
O6 Tb1 Tb2 93.86(7) . . ?
O8 Tb2 O7 75.15(11) . . ?
O8 Tb2 O2 141.57(10) . . ?
O7 Tb2 O2 143.14(10) . . ?
O8 Tb2 O9 79.01(11) . . ?
O7 Tb2 O9 72.44(11) . . ?
O2 Tb2 O9 110.66(11) . . ?
O8 Tb2 O5 78.88(10) . . ?
O7 Tb2 O5 138.24(10) . . ?
O2 Tb2 O5 67.51(9) . . ?
O9 Tb2 O5 133.18(10) . . ?
O8 Tb2 O4 129.65(10) . . ?
O7 Tb2 O4 70.17(10) . . ?
O2 Tb2 O4 78.34(10) . . ?
O9 Tb2 O4 121.51(11) . . ?
O5 Tb2 O4 104.34(10) . . ?
O8 Tb2 O10 79.82(10) . . ?
O7 Tb2 O10 137.83(10) . . ?
O2 Tb2 O10 70.01(9) . . ?
O9 Tb2 O10 69.83(11) . . ?
O5 Tb2 O10 65.95(9) . . ?
O4 Tb2 O10 148.25(9) . . ?
O8 Tb2 N6 75.90(10) . . ?
O7 Tb2 N6 76.74(11) . . ?
O2 Tb2 N6 104.85(10) . . ?
O9 Tb2 N6 144.23(11) . . ?
O5 Tb2 N6 65.48(10) . . ?
O4 Tb2 N6 61.57(10) . . ?
O10 Tb2 N6 128.76(10) . . ?
O8 Tb2 O3 145.65(10) . . ?
O7 Tb2 O3 86.59(10) . . ?
O2 Tb2 O3 63.17(9) . . ?
O9 Tb2 O3 67.71(11) . . ?
O5 Tb2 O3 130.67(9) . . ?
O4 Tb2 O3 66.74(10) . . ?
O10 Tb2 O3 95.91(10) . . ?
N6 Tb2 O3 128.31(10) . . ?
O8 Tb2 Tb1 102.48(8) . . ?
O7 Tb2 Tb1 177.27(8) . . ?
O2 Tb2 Tb1 39.15(7) . . ?
O9 Tb2 Tb1 108.59(9) . . ?
O5 Tb2 Tb1 39.28(6) . . ?
O4 Tb2 Tb1 110.89(7) . . ?
O10 Tb2 Tb1 42.01(7) . . ?
N6 Tb2 Tb1 101.47(8) . . ?
O3 Tb2 Tb1 96.14(7) . . ?
C7 O1 Tb1 118.2(2) . . ?
C14 O2 Tb1 129.9(2) . . ?
C14 O2 Tb2 125.1(2) . . ?
Tb1 O2 Tb2 101.44(10) . . ?
C13 O3 C15 117.7(3) . . ?
C13 O3 Tb2 116.4(2) . . ?
C15 O3 Tb2 121.7(3) . . ?
C22 O4 Tb2 119.4(2) . . ?
C29 O5 Tb1 124.9(2) . . ?
C29 O5 Tb2 124.4(2) . . ?
Tb1 O5 Tb2 100.00(10) . . ?
C28 O6 C30 116.1(3) . . ?
C28 O6 Tb1 115.6(2) . . ?
C30 O6 Tb1 125.9(2) . . ?
C32 O7 Tb2 134.1(3) . . ?
C34 O8 Tb2 135.0(3) . . ?
C37 O9 Tb2 134.7(3) . . ?
C39 O10 Tb1 137.3(3) . . ?
C39 O10 Tb2 127.6(3) . . ?
Tb1 O10 Tb2 93.72(9) . . ?
C42 O11 Tb1 136.7(3) . . ?
C44 O12 Tb1 137.5(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 N3 110.7(3) . . ?
C8 N3 N2 114.1(3) . . ?
C8 N3 Tb1 128.8(3) . . ?
N2 N3 Tb1 115.4(2) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 N5 N6 115.5(3) . . ?
C22 N5 H5 125(3) . . ?
N6 N5 H5 118(3) . . ?
C23 N6 N5 116.8(3) . . ?
C23 N6 Tb2 129.9(3) . . ?
N5 N6 Tb2 112.7(2) . . ?
N1 C1 C6 122.3(4) . . ?
N1 C1 C2 119.5(4) . . ?
C6 C1 C2 118.2(5) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 120.2(4) . . ?
C1 C6 C7 119.5(4) . . ?
O1 C7 N2 125.4(4) . . ?
O1 C7 C6 118.1(4) . . ?
N2 C7 C6 116.5(4) . . ?
N3 C8 C9 125.2(4) . . ?
N3 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C14 C9 C10 119.7(4) . . ?
C14 C9 C8 122.2(4) . . ?
C10 C9 C8 118.1(4) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 O3 125.0(4) . . ?
C12 C13 C14 121.8(4) . . ?
O3 C13 C14 113.2(3) . . ?
O2 C14 C9 123.8(4) . . ?
O2 C14 C13 118.4(4) . . ?
C9 C14 C13 117.7(4) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 119.4(4) . . ?
N4 C16 C21 123.0(4) . . ?
C17 C16 C21 117.5(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 119.2(4) . . ?
C20 C21 C22 119.8(4) . . ?
C16 C21 C22 121.0(4) . . ?
O4 C22 N5 119.9(4) . . ?
O4 C22 C21 122.5(4) . . ?
N5 C22 C21 117.6(4) . . ?
N6 C23 C24 122.7(4) . . ?
N6 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C29 119.2(4) . . ?
C25 C24 C23 119.4(4) . . ?
C29 C24 C23 121.3(3) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 O6 124.6(4) . . ?
C27 C28 C29 121.9(4) . . ?
O6 C28 C29 113.5(3) . . ?
O5 C29 C28 119.6(3) . . ?
O5 C29 C24 122.3(3) . . ?
C28 C29 C24 118.0(3) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 124.5(4) . . ?
O7 C32 C31 115.3(4) . . ?
C33 C32 C31 120.1(4) . . ?
C34 C33 C32 125.4(4) . . ?
C34 C33 H33 117.3 . . ?
C32 C33 H33 117.3 . . ?
O8 C34 C33 124.8(4) . . ?
O8 C34 C35 115.2(4) . . ?
C33 C34 C35 120.0(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 C38 124.9(4) . . ?
O9 C37 C36 116.5(5) . . ?
C38 C37 C36 118.7(4) . . ?
C39 C38 C37 124.4(4) . . ?
C39 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
O10 C39 C38 125.0(4) . . ?
O10 C39 C40 116.2(4) . . ?
C38 C39 C40 118.7(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 123.9(5) . . ?
O11 C42 C41 115.3(5) . . ?
C43 C42 C41 120.8(5) . . ?
C42 C43 C44 124.5(5) . . ?
C42 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
O12 C44 C43 123.9(5) . . ?
O12 C44 C45 116.7(5) . . ?
C43 C44 C45 119.3(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O13 H13 109.5 . . ?
C47 C46 O13 110.4(7) . . ?
C47 C46 H46A 109.6 . . ?
O13 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
O13 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O14 H14 109.5 . . ?
O14 C48 C49 111.7(5) . . ?
O14 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
O14 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O15 H15 109.5 . . ?
O15 C50 C51 110.4(7) . . ?
O15 C50 H50A 109.6 . . ?
C51 C50 H50A 109.6 . . ?
O15 C50 H50B 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 -176.6(4) . . . . ?
C7 N2 N3 Tb1 16.7(4) . . . . ?
C22 N5 N6 C23 -165.5(4) . . . . ?
C22 N5 N6 Tb2 22.6(4) . . . . ?
N1 C1 C2 C3 -177.2(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C4 C5 C6 C7 178.6(4) . . . . ?
N1 C1 C6 C5 176.9(4) . . . . ?
C2 C1 C6 C5 -1.1(6) . . . . ?
N1 C1 C6 C7 -1.1(6) . . . . ?
C2 C1 C6 C7 -179.1(4) . . . . ?
Tb1 O1 C7 N2 -21.9(5) . . . . ?
Tb1 O1 C7 C6 155.9(3) . . . . ?
N3 N2 C7 O1 2.2(5) . . . . ?
N3 N2 C7 C6 -175.6(3) . . . . ?
C5 C6 C7 O1 130.2(4) . . . . ?
C1 C6 C7 O1 -51.8(5) . . . . ?
C5 C6 C7 N2 -51.8(5) . . . . ?
C1 C6 C7 N2 126.2(4) . . . . ?
N2 N3 C8 C9 177.8(4) . . . . ?
Tb1 N3 C8 C9 -17.6(6) . . . . ?
N3 C8 C9 C14 -12.5(7) . . . . ?
N3 C8 C9 C10 170.5(4) . . . . ?
C14 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 C11 177.5(5) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C11 C12 C13 O3 178.8(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C15 O3 C13 C12 9.3(6) . . . . ?
Tb2 O3 C13 C12 166.7(4) . . . . ?
C15 O3 C13 C14 -172.5(4) . . . . ?
Tb2 O3 C13 C14 -15.2(4) . . . . ?
Tb1 O2 C14 C9 42.1(6) . . . . ?
Tb2 O2 C14 C9 -163.2(3) . . . . ?
Tb1 O2 C14 C13 -139.6(3) . . . . ?
Tb2 O2 C14 C13 15.0(5) . . . . ?
C10 C9 C14 O2 179.1(4) . . . . ?
C8 C9 C14 O2 2.1(7) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 -176.2(4) . . . . ?
C12 C13 C14 O2 -179.8(4) . . . . ?
O3 C13 C14 O2 2.0(5) . . . . ?
C12 C13 C14 C9 -1.4(6) . . . . ?
O3 C13 C14 C9 -179.7(4) . . . . ?
N4 C16 C17 C18 -178.4(4) . . . . ?
C21 C16 C17 C18 4.0(6) . . . . ?
C16 C17 C18 C19 -1.0(7) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C20 C21 C16 3.0(7) . . . . ?
C19 C20 C21 C22 -178.2(4) . . . . ?
N4 C16 C21 C20 177.6(4) . . . . ?
C17 C16 C21 C20 -4.9(6) . . . . ?
N4 C16 C21 C22 -1.2(6) . . . . ?
C17 C16 C21 C22 176.3(4) . . . . ?
Tb2 O4 C22 N5 -29.1(5) . . . . ?
Tb2 O4 C22 C21 150.1(3) . . . . ?
N6 N5 C22 O4 2.2(5) . . . . ?
N6 N5 C22 C21 -177.1(3) . . . . ?
C20 C21 C22 O4 -156.2(4) . . . . ?
C16 C21 C22 O4 22.6(6) . . . . ?
C20 C21 C22 N5 23.0(6) . . . . ?
C16 C21 C22 N5 -158.2(4) . . . . ?
N5 N6 C23 C24 175.8(3) . . . . ?
Tb2 N6 C23 C24 -14.0(6) . . . . ?
N6 C23 C24 C25 163.3(4) . . . . ?
N6 C23 C24 C29 -20.4(6) . . . . ?
C29 C24 C25 C26 1.7(6) . . . . ?
C23 C24 C25 C26 178.0(4) . . . . ?
C24 C25 C26 C27 -1.6(6) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C26 C27 C28 O6 -179.6(4) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C30 O6 C28 C27 4.4(6) . . . . ?
Tb1 O6 C28 C27 167.8(3) . . . . ?
C30 O6 C28 C29 -175.7(3) . . . . ?
Tb1 O6 C28 C29 -12.4(4) . . . . ?
Tb1 O5 C29 C28 11.4(5) . . . . ?
Tb2 O5 C29 C28 -126.0(3) . . . . ?
Tb1 O5 C29 C24 -165.8(3) . . . . ?
Tb2 O5 C29 C24 56.8(4) . . . . ?
C27 C28 C29 O5 -177.9(4) . . . . ?
O6 C28 C29 O5 2.2(5) . . . . ?
C27 C28 C29 C24 -0.6(6) . . . . ?
O6 C28 C29 C24 179.6(3) . . . . ?
C25 C24 C29 O5 176.7(3) . . . . ?
C23 C24 C29 O5 0.4(6) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C23 C24 C29 C28 -176.8(4) . . . . ?
Tb2 O7 C32 C33 -12.9(7) . . . . ?
Tb2 O7 C32 C31 167.0(3) . . . . ?
O7 C32 C33 C34 2.8(8) . . . . ?
C31 C32 C33 C34 -177.0(5) . . . . ?
Tb2 O8 C34 C33 -3.0(7) . . . . ?
Tb2 O8 C34 C35 176.7(3) . . . . ?
C32 C33 C34 O8 5.1(8) . . . . ?
C32 C33 C34 C35 -174.6(5) . . . . ?
Tb2 O9 C37 C38 23.6(7) . . . . ?
Tb2 O9 C37 C36 -157.1(4) . . . . ?
O9 C37 C38 C39 9.1(8) . . . . ?
C36 C37 C38 C39 -170.2(5) . . . . ?
Tb1 O10 C39 C38 170.3(3) . . . . ?
Tb2 O10 C39 C38 -26.5(6) . . . . ?
Tb1 O10 C39 C40 -6.9(6) . . . . ?
Tb2 O10 C39 C40 156.3(3) . . . . ?
C37 C38 C39 O10 -4.9(8) . . . . ?
C37 C38 C39 C40 172.2(5) . . . . ?
Tb1 O11 C42 C43 0.2(8) . . . . ?
Tb1 O11 C42 C41 -178.5(4) . . . . ?
O11 C42 C43 C44 1.1(9) . . . . ?
C41 C42 C43 C44 179.8(5) . . . . ?
Tb1 O12 C44 C43 -12.7(9) . . . . ?
Tb1 O12 C44 C45 166.3(4) . . . . ?
C42 C43 C44 O12 4.7(9) . . . . ?
C42 C43 C44 C45 -174.3(5) . . . . ?

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
_geom_hbond_publ_flag
O15 H15 O14 0.84 1.90 2.734(5) 173.1 2_666 yes
O14 H14 N2 0.84 1.98 2.795(5) 164.9 1_554 yes
O13 H13 O15 0.84 1.93 2.774(6) 178.1 . yes
C30 H30B O11 0.98 2.38 3.094(5) 129.6 . yes
C23 H23 O1 0.95 2.51 3.357(5) 148.0 2_677 yes
N5 H5 O1 0.896(10) 2.208(17) 3.069(4) 161(4) 2_677 yes
N4 H4B O4 0.88 2.10 2.734(5) 128.5 . yes
N4 H4A O14 0.88 2.32 3.157(5) 158.9 2_666 yes
N1 H1A O11 0.88 2.38 3.226(5) 161.6 . yes
N1 H1A O1 0.88 2.35 2.897(5) 120.5 . yes
N1 H1B O13 0.88 2.10 2.976(5) 172.0 1_556 yes

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_R20181218E1
_database_code_depnum_ccdc_archive 'CCDC 1942029'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C51 H66 Er2 N6 O15'
_chemical_formula_weight         1337.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.615(3)
_cell_length_b                   13.616(3)
_cell_length_c                   17.183(3)
_cell_angle_alpha                76.68(3)
_cell_angle_beta                 68.59(3)
_cell_angle_gamma                78.05(3)
_cell_volume                     2859.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8599
_cell_measurement_theta_min      1.6216
_cell_measurement_theta_max      27.8944

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.982
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.716
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27690
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.292
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10073
_reflns_number_gt                8761
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0656P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10073
_refine_ls_number_parameters     684
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.003
_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
Er1 Er 0.73843(2) 0.75592(2) 1.07201(2) 0.02044(7) Uani 1 1 d . . . . .
Er2 Er 0.77443(2) 0.86651(2) 0.85560(2) 0.02046(7) Uani 1 1 d . . . . .
O1 O 0.5937(2) 0.7988(2) 1.18656(17) 0.0221(6) Uani 1 1 d . . . . .
O2 O 0.7139(2) 0.7266(2) 0.95463(17) 0.0222(6) Uani 1 1 d . . . . .
O3 O 0.8141(2) 0.6986(2) 0.79918(18) 0.0289(7) Uani 1 1 d . . . . .
O4 O 0.6331(2) 0.8363(2) 0.81421(18) 0.0248(6) Uani 1 1 d . . . . .
O5 O 0.6897(2) 0.90496(19) 0.99346(16) 0.0194(6) Uani 1 1 d . . . . .
O6 O 0.7630(2) 0.9188(2) 1.11129(18) 0.0235(6) Uani 1 1 d . . . . .
O7 O 0.7957(3) 0.9437(2) 0.71867(18) 0.0315(7) Uani 1 1 d . . . . .
O8 O 0.8374(2) 1.0129(2) 0.84389(18) 0.0271(7) Uani 1 1 d . . . . .
O9 O 0.9524(2) 0.8288(3) 0.7746(2) 0.0373(8) Uani 1 1 d . . . . .
O10 O 0.8856(2) 0.8079(2) 0.9506(2) 0.0299(7) Uani 1 1 d . . . . .
O11 O 0.8081(3) 0.6978(2) 1.1786(2) 0.0347(8) Uani 1 1 d . . . . .
O12 O 0.8270(3) 0.5981(2) 1.0529(2) 0.0389(8) Uani 1 1 d . . . . .
N1 N 0.6228(4) 0.7432(3) 1.3514(3) 0.0407(10) Uani 1 1 d . . . . .
H1A H 0.652034 0.745525 1.388867 0.049 Uiso 1 1 calc R U . . .
H1B H 0.662884 0.740488 1.298347 0.049 Uiso 1 1 calc R U . . .
N2 N 0.5217(3) 0.6538(3) 1.2000(2) 0.0248(8) Uani 1 1 d . . . . .
N3 N 0.5928(3) 0.6517(2) 1.1163(2) 0.0225(8) Uani 1 1 d . . . . .
N4 N 0.5380(3) 0.7201(3) 0.7592(2) 0.0341(9) Uani 1 1 d . . . . .
H4A H 0.523619 0.663268 0.752149 0.041 Uiso 1 1 calc R U . . .
H4B H 0.572058 0.718062 0.794447 0.041 Uiso 1 1 calc R U . . .
N5 N 0.5581(3) 0.9992(3) 0.8153(2) 0.0217(7) Uani 1 1 d D . . . .
H5 H 0.506(2) 1.049(2) 0.806(3) 0.026 Uiso 1 1 d D U . . .
N6 N 0.6108(3) 1.0016(2) 0.8699(2) 0.0199(7) Uani 1 1 d . . . . .
C1 C 0.5155(4) 0.7436(3) 1.3757(3) 0.0309(11) Uani 1 1 d . . . . .
C2 C 0.4531(5) 0.7479(4) 1.4602(3) 0.0408(13) Uani 1 1 d . . . . .
H2 H 0.485326 0.753386 1.499322 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3453(5) 0.7442(4) 1.4872(3) 0.0511(15) Uani 1 1 d . . . . .
H3 H 0.304381 0.746318 1.545100 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2954(5) 0.7375(4) 1.4320(3) 0.0479(14) Uani 1 1 d . . . . .
H4 H 0.220850 0.735524 1.451205 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3568(4) 0.7337(4) 1.3475(3) 0.0371(11) Uani 1 1 d . . . . .
H5A H 0.323612 0.728426 1.308880 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4650(4) 0.7376(3) 1.3189(3) 0.0255(9) Uani 1 1 d . . . . .
C7 C 0.5305(3) 0.7304(3) 1.2289(3) 0.0227(9) Uani 1 1 d . . . . .
C8 C 0.5837(4) 0.5817(3) 1.0817(3) 0.0255(9) Uani 1 1 d . . . . .
H8 H 0.533739 0.536120 1.115024 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6445(4) 0.5671(3) 0.9950(3) 0.0264(9) Uani 1 1 d . . . . .
C10 C 0.6384(4) 0.4785(3) 0.9692(3) 0.0355(11) Uani 1 1 d . . . . .
H10 H 0.596857 0.429266 1.009072 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6911(4) 0.4618(4) 0.8878(3) 0.0400(12) Uani 1 1 d . . . . .
H11 H 0.687555 0.400559 0.872035 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7499(4) 0.5344(4) 0.8280(3) 0.0362(11) Uani 1 1 d . . . . .
H12 H 0.785207 0.523784 0.771101 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7567(3) 0.6221(3) 0.8521(3) 0.0255(9) Uani 1 1 d . . . . .
C14 C 0.7056(3) 0.6406(3) 0.9356(3) 0.0222(9) Uani 1 1 d . . . . .
C15 C 0.8590(5) 0.6930(4) 0.7106(3) 0.0455(14) Uani 1 1 d . . . . .
H15A H 0.913111 0.632909 0.702125 0.068 Uiso 1 1 calc R U . . .
H15B H 0.891966 0.754467 0.679651 0.068 Uiso 1 1 calc R U . . .
H15C H 0.802770 0.687853 0.689514 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5077(4) 0.8108(3) 0.7156(3) 0.0270(10) Uani 1 1 d . . . . .
C17 C 0.4534(4) 0.8136(4) 0.6594(3) 0.0332(11) Uani 1 1 d . . . . .
H17 H 0.436622 0.751798 0.653865 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4239(4) 0.9032(4) 0.6124(3) 0.0345(11) Uani 1 1 d . . . . .
H18 H 0.388928 0.902242 0.573874 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4448(4) 0.9953(3) 0.6204(3) 0.0351(11) Uani 1 1 d . . . . .
H19 H 0.424965 1.057178 0.587343 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4945(4) 0.9955(3) 0.6771(3) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.508917 1.058340 0.682804 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5244(3) 0.9054(3) 0.7266(3) 0.0231(9) Uani 1 1 d . . . . .
C22 C 0.5754(3) 0.9100(3) 0.7872(3) 0.0221(9) Uani 1 1 d . . . . .
C23 C 0.5791(3) 1.0758(3) 0.9114(2) 0.0202(9) Uani 1 1 d . . . . .
H23 H 0.525190 1.127762 0.900145 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6226(3) 1.0835(3) 0.9750(2) 0.0200(8) Uani 1 1 d . . . . .
C25 C 0.6058(3) 1.1768(3) 1.0016(3) 0.0251(9) Uani 1 1 d . . . . .
H25 H 0.568263 1.234474 0.976553 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6432(4) 1.1865(3) 1.0639(3) 0.0269(10) Uani 1 1 d . . . . .
H26 H 0.632800 1.250814 1.080420 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6962(3) 1.1012(3) 1.1024(3) 0.0241(9) Uani 1 1 d . . . . .
H27 H 0.721700 1.106969 1.145560 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7111(3) 1.0091(3) 1.0770(3) 0.0205(9) Uani 1 1 d . . . . .
C29 C 0.6757(3) 0.9969(3) 1.0135(2) 0.0191(8) Uani 1 1 d . . . . .
C30 C 0.7938(4) 0.9246(4) 1.1817(3) 0.0324(11) Uani 1 1 d . . . . .
H30A H 0.847138 0.971251 1.162758 0.049 Uiso 1 1 calc R U . . .
H30B H 0.824118 0.856691 1.203539 0.049 Uiso 1 1 calc R U . . .
H30C H 0.731226 0.949634 1.226645 0.049 Uiso 1 1 calc R U . . .
C31 C 0.8578(5) 1.0280(5) 0.5788(3) 0.0521(15) Uani 1 1 d . . . . .
H31A H 0.897377 0.964579 0.558994 0.078 Uiso 1 1 calc R U . . .
H31B H 0.898165 1.084623 0.546352 0.078 Uiso 1 1 calc R U . . .
H31C H 0.788418 1.040868 0.570571 0.078 Uiso 1 1 calc R U . . .
C32 C 0.8417(4) 1.0187(4) 0.6716(3) 0.0317(10) Uani 1 1 d . . . . .
C33 C 0.8747(4) 1.0898(4) 0.6997(3) 0.0394(12) Uani 1 1 d . . . . .
H33 H 0.903777 1.145738 0.659001 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8683(3) 1.0852(3) 0.7835(3) 0.0320(11) Uani 1 1 d . . . . .
C35 C 0.9000(5) 1.1712(4) 0.8070(4) 0.0517(15) Uani 1 1 d . . . . .
H35A H 0.840444 1.198507 0.852876 0.078 Uiso 1 1 calc R U . . .
H35B H 0.918265 1.225234 0.757433 0.078 Uiso 1 1 calc R U . . .
H35C H 0.961762 1.145848 0.825902 0.078 Uiso 1 1 calc R U . . .
C36 C 1.1344(5) 0.8363(6) 0.6986(4) 0.0682(19) Uani 1 1 d . . . . .
H36A H 1.159756 0.766878 0.686460 0.102 Uiso 1 1 calc R U . . .
H36B H 1.191649 0.863619 0.705177 0.102 Uiso 1 1 calc R U . . .
H36C H 1.113222 0.879471 0.651686 0.102 Uiso 1 1 calc R U . . .
C37 C 1.0393(4) 0.8348(4) 0.7801(3) 0.0385(12) Uani 1 1 d . . . . .
C38 C 1.0556(4) 0.8379(4) 0.8560(3) 0.0388(12) Uani 1 1 d . . . . .
H38 H 1.122729 0.852824 0.851671 0.047 Uiso 1 1 calc R U . . .
C39 C 0.9815(4) 0.8210(3) 0.9356(3) 0.0297(10) Uani 1 1 d . . . . .
C40 C 1.0133(4) 0.8165(5) 1.0118(4) 0.0490(14) Uani 1 1 d . . . . .
H40A H 0.979056 0.877606 1.037333 0.074 Uiso 1 1 calc R U . . .
H40B H 1.090825 0.813023 0.994213 0.074 Uiso 1 1 calc R U . . .
H40C H 0.990740 0.755870 1.053532 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8890(5) 0.6154(5) 1.2820(4) 0.0634(18) Uani 1 1 d . . . . .
H41A H 0.917575 0.678478 1.275006 0.095 Uiso 1 1 calc R U . . .
H41B H 0.942377 0.556798 1.289096 0.095 Uiso 1 1 calc R U . . .
H41C H 0.824663 0.611252 1.332169 0.095 Uiso 1 1 calc R U . . .
C42 C 0.8615(4) 0.6150(4) 1.2039(3) 0.0411(13) Uani 1 1 d . . . . .
C43 C 0.8909(5) 0.5304(4) 1.1665(4) 0.0542(16) Uani 1 1 d . . . . .
H43 H 0.928437 0.472144 1.190917 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8690(4) 0.5243(4) 1.0941(4) 0.0469(14) Uani 1 1 d . . . . .
C45 C 0.8959(6) 0.4239(4) 1.0631(5) 0.072(2) Uani 1 1 d . . . . .
H45A H 0.842672 0.379306 1.099451 0.109 Uiso 1 1 calc R U . . .
H45B H 0.966471 0.391511 1.064950 0.109 Uiso 1 1 calc R U . . .
H45C H 0.895883 0.435581 1.004600 0.109 Uiso 1 1 calc R U . . .
O13 O 0.7015(5) 0.7498(4) 0.4907(3) 0.0758(15) Uani 1 1 d . . . . .
H13 H 0.734953 0.693286 0.504576 0.114 Uiso 1 1 calc R U . . .
C46 C 0.7449(6) 0.8283(5) 0.5019(5) 0.0672(18) Uani 1 1 d . U . . .
H46A H 0.689688 0.888387 0.511984 0.081 Uiso 1 1 calc R U . . .
H46B H 0.768032 0.805633 0.552228 0.081 Uiso 1 1 calc R U . . .
C47 C 0.8308(11) 0.8552(10) 0.4312(8) 0.171(5) Uani 1 1 d . U . . .
H47A H 0.894136 0.806185 0.432904 0.257 Uiso 1 1 calc R U . . .
H47B H 0.843777 0.923494 0.430842 0.257 Uiso 1 1 calc R U . . .
H47C H 0.815485 0.854987 0.379776 0.257 Uiso 1 1 calc R U . . .
O14 O 0.4551(3) 0.4772(2) 0.3112(2) 0.0412(9) Uani 1 1 d . . . . .
H14 H 0.464171 0.532865 0.277811 0.062 Uiso 1 1 calc R U . . .
C48 C 0.5001(5) 0.4711(4) 0.3750(4) 0.0545(15) Uani 1 1 d . U . . .
H48A H 0.479606 0.410528 0.418792 0.065 Uiso 1 1 calc R U . . .
H48B H 0.470274 0.532070 0.402522 0.065 Uiso 1 1 calc R U . . .
C49 C 0.6196(6) 0.4639(5) 0.3410(5) 0.083(2) Uani 1 1 d . U . . .
H49A H 0.649729 0.403221 0.314205 0.124 Uiso 1 1 calc R U . . .
H49B H 0.646375 0.459108 0.387674 0.124 Uiso 1 1 calc R U . . .
H49C H 0.640409 0.524758 0.298982 0.124 Uiso 1 1 calc R U . . .
O15 O 0.7439(4) 0.5766(3) 0.6017(3) 0.0576(11) Uani 1 1 d . . . . .
H15 H 0.684579 0.556129 0.628997 0.086 Uiso 1 1 calc R U . . .
C50 C 0.8126(7) 0.5021(6) 0.5526(5) 0.080(2) Uani 1 1 d . U . . .
H50A H 0.861541 0.536755 0.499865 0.097 Uiso 1 1 calc R U . . .
H50B H 0.769395 0.465296 0.536456 0.097 Uiso 1 1 calc R U . . .
C51 C 0.8749(8) 0.4291(7) 0.5992(6) 0.109(3) Uani 1 1 d . U . . .
H51A H 0.913991 0.465634 0.618692 0.164 Uiso 1 1 calc R U . . .
H51B H 0.925369 0.383024 0.561994 0.164 Uiso 1 1 calc R U . . .
H51C H 0.827018 0.389505 0.648273 0.164 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O12 2.268(3) . ?
Er1 O11 2.274(3) . ?
Er1 O5 2.284(3) . ?
Er1 O2 2.293(3) . ?
Er1 O1 2.306(3) . ?
Er1 O10 2.392(3) . ?
Er1 N3 2.468(4) . ?
Er1 O6 2.578(3) . ?
Er1 Er2 3.5681(11) . ?
Er2 O8 2.269(3) . ?
Er2 O7 2.283(3) . ?
Er2 O2 2.310(3) . ?
Er2 O9 2.329(3) . ?
Er2 O5 2.355(3) . ?
Er2 O4 2.416(3) . ?
Er2 O10 2.510(3) . ?
Er2 N6 2.553(3) . ?
Er2 O3 2.566(3) . ?
O1 C7 1.304(5) . ?
O2 C14 1.323(5) . ?
O3 C13 1.381(5) . ?
O3 C15 1.432(5) . ?
O4 C22 1.251(5) . ?
O5 C29 1.332(5) . ?
O6 C28 1.403(5) . ?
O6 C30 1.440(5) . ?
O7 C32 1.266(5) . ?
O8 C34 1.266(5) . ?
O9 C37 1.243(6) . ?
O10 C39 1.276(5) . ?
O11 C42 1.287(5) . ?
O12 C44 1.252(6) . ?
N1 C1 1.365(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C7 1.299(5) . ?
N2 N3 1.414(5) . ?
N3 C8 1.281(5) . ?
N4 C16 1.359(6) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C22 1.354(5) . ?
N5 N6 1.382(5) . ?
N5 H5 0.899(10) . ?
N6 C23 1.283(5) . ?
C1 C2 1.397(6) . ?
C1 C6 1.408(6) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.490(6) . ?
C8 C9 1.453(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 C14 1.410(6) . ?
C10 C11 1.367(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(6) . ?
C16 C21 1.417(6) . ?
C17 C18 1.372(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.466(6) . ?
C23 C24 1.450(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(6) . ?
C24 C29 1.410(5) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.507(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.388(7) . ?
C33 C34 1.398(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.508(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.521(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.410(7) . ?
C38 C39 1.374(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.509(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.519(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.364(8) . ?
C43 C44 1.405(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.508(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O13 C46 1.402(8) . ?
O13 H13 0.8400 . ?
C46 C47 1.383(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O14 C48 1.419(7) . ?
O14 H14 0.8400 . ?
C48 C49 1.504(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O15 C50 1.429(8) . ?
O15 H15 0.8400 . ?
C50 C51 1.459(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Er1 O11 73.44(12) . . ?
O12 Er1 O5 139.13(11) . . ?
O11 Er1 O5 140.54(10) . . ?
O12 Er1 O2 74.99(11) . . ?
O11 Er1 O2 148.42(11) . . ?
O5 Er1 O2 68.92(10) . . ?
O12 Er1 O1 127.33(12) . . ?
O11 Er1 O1 79.42(11) . . ?
O5 Er1 O1 88.25(10) . . ?
O2 Er1 O1 120.26(10) . . ?
O12 Er1 O10 82.74(12) . . ?
O11 Er1 O10 104.60(12) . . ?
O5 Er1 O10 68.65(10) . . ?
O2 Er1 O10 72.15(10) . . ?
O1 Er1 O10 148.53(10) . . ?
O12 Er1 N3 77.22(12) . . ?
O11 Er1 N3 101.51(12) . . ?
O5 Er1 N3 106.89(11) . . ?
O2 Er1 N3 70.23(11) . . ?
O1 Er1 N3 65.05(11) . . ?
O10 Er1 N3 140.76(11) . . ?
O12 Er1 O6 139.18(11) . . ?
O11 Er1 O6 75.69(10) . . ?
O5 Er1 O6 64.86(9) . . ?
O2 Er1 O6 132.06(9) . . ?
O1 Er1 O6 70.82(10) . . ?
O10 Er1 O6 79.86(10) . . ?
N3 Er1 O6 135.42(11) . . ?
O12 Er1 Er2 98.77(9) . . ?
O11 Er1 Er2 149.19(9) . . ?
O5 Er1 Er2 40.44(7) . . ?
O2 Er1 Er2 39.36(7) . . ?
O1 Er1 Er2 125.27(7) . . ?
O10 Er1 Er2 44.60(8) . . ?
N3 Er1 Er2 105.76(8) . . ?
O6 Er1 Er2 94.21(7) . . ?
O8 Er2 O7 76.17(11) . . ?
O8 Er2 O2 140.82(10) . . ?
O7 Er2 O2 142.89(10) . . ?
O8 Er2 O9 78.94(12) . . ?
O7 Er2 O9 71.94(12) . . ?
O2 Er2 O9 110.95(11) . . ?
O8 Er2 O5 78.29(10) . . ?
O7 Er2 O5 138.81(10) . . ?
O2 Er2 O5 67.44(9) . . ?
O9 Er2 O5 133.07(11) . . ?
O8 Er2 O4 130.79(10) . . ?
O7 Er2 O4 70.22(11) . . ?
O2 Er2 O4 78.02(10) . . ?
O9 Er2 O4 121.00(11) . . ?
O5 Er2 O4 104.91(10) . . ?
O8 Er2 O10 79.39(10) . . ?
O7 Er2 O10 138.01(11) . . ?
O2 Er2 O10 69.73(10) . . ?
O9 Er2 O10 70.21(11) . . ?
O5 Er2 O10 65.60(10) . . ?
O4 Er2 O10 147.62(10) . . ?
O8 Er2 N6 76.18(11) . . ?
O7 Er2 N6 76.74(11) . . ?
O2 Er2 N6 105.02(11) . . ?
O9 Er2 N6 143.72(11) . . ?
O5 Er2 N6 66.06(10) . . ?
O4 Er2 N6 62.03(10) . . ?
O10 Er2 N6 129.07(10) . . ?
O8 Er2 O3 144.93(10) . . ?
O7 Er2 O3 85.58(10) . . ?
O2 Er2 O3 64.06(9) . . ?
O9 Er2 O3 66.91(11) . . ?
O5 Er2 O3 131.47(9) . . ?
O4 Er2 O3 66.62(10) . . ?
O10 Er2 O3 95.73(10) . . ?
N6 Er2 O3 128.63(10) . . ?
O8 Er2 Er1 101.86(8) . . ?
O7 Er2 Er1 177.65(8) . . ?
O2 Er2 Er1 39.01(7) . . ?
O9 Er2 Er1 109.07(9) . . ?
O5 Er2 Er1 38.99(6) . . ?
O4 Er2 Er1 110.58(7) . . ?
O10 Er2 Er1 42.01(7) . . ?
N6 Er2 Er1 101.61(8) . . ?
O3 Er2 Er1 96.77(7) . . ?
C7 O1 Er1 117.6(2) . . ?
C14 O2 Er1 130.1(2) . . ?
C14 O2 Er2 124.4(2) . . ?
Er1 O2 Er2 101.63(11) . . ?
C13 O3 C15 117.6(4) . . ?
C13 O3 Er2 115.8(2) . . ?
C15 O3 Er2 122.7(3) . . ?
C22 O4 Er2 119.9(3) . . ?
C29 O5 Er1 124.7(2) . . ?
C29 O5 Er2 124.7(2) . . ?
Er1 O5 Er2 100.57(10) . . ?
C28 O6 C30 116.1(3) . . ?
C28 O6 Er1 114.5(2) . . ?
C30 O6 Er1 126.5(2) . . ?
C32 O7 Er2 133.3(3) . . ?
C34 O8 Er2 134.2(3) . . ?
C37 O9 Er2 135.2(3) . . ?
C39 O10 Er1 137.0(3) . . ?
C39 O10 Er2 128.6(3) . . ?
Er1 O10 Er2 93.38(10) . . ?
C42 O11 Er1 136.5(3) . . ?
C44 O12 Er1 137.1(4) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 N3 110.9(3) . . ?
C8 N3 N2 114.3(3) . . ?
C8 N3 Er1 129.2(3) . . ?
N2 N3 Er1 115.0(2) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 N5 N6 115.8(3) . . ?
C22 N5 H5 121(3) . . ?
N6 N5 H5 123(3) . . ?
C23 N6 N5 116.9(3) . . ?
C23 N6 Er2 130.0(3) . . ?
N5 N6 Er2 112.5(2) . . ?
N1 C1 C2 119.3(4) . . ?
N1 C1 C6 122.4(4) . . ?
C2 C1 C6 118.4(5) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 C7 120.7(4) . . ?
C1 C6 C7 119.2(4) . . ?
N2 C7 O1 125.3(4) . . ?
N2 C7 C6 116.4(4) . . ?
O1 C7 C6 118.3(4) . . ?
N3 C8 C9 124.5(4) . . ?
N3 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 118.5(4) . . ?
C14 C9 C8 122.2(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 O3 124.9(4) . . ?
C12 C13 C14 121.9(4) . . ?
O3 C13 C14 113.2(4) . . ?
O2 C14 C13 119.2(4) . . ?
O2 C14 C9 122.9(4) . . ?
C13 C14 C9 117.9(4) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 119.8(4) . . ?
N4 C16 C21 122.9(4) . . ?
C17 C16 C21 117.2(4) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.6(4) . . ?
C20 C21 C22 119.4(4) . . ?
C16 C21 C22 121.0(4) . . ?
O4 C22 N5 118.8(4) . . ?
O4 C22 C21 123.6(4) . . ?
N5 C22 C21 117.6(4) . . ?
N6 C23 C24 122.4(4) . . ?
N6 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C29 119.9(4) . . ?
C25 C24 C23 119.2(4) . . ?
C29 C24 C23 120.9(4) . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 122.6(4) . . ?
C27 C28 O6 124.0(4) . . ?
C29 C28 O6 113.4(3) . . ?
O5 C29 C28 119.7(3) . . ?
O5 C29 C24 122.5(4) . . ?
C28 C29 C24 117.7(4) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 125.1(4) . . ?
O7 C32 C31 114.5(4) . . ?
C33 C32 C31 120.4(4) . . ?
C32 C33 C34 124.8(4) . . ?
C32 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
O8 C34 C33 125.2(4) . . ?
O8 C34 C35 115.3(4) . . ?
C33 C34 C35 119.5(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 C38 124.8(5) . . ?
O9 C37 C36 116.5(5) . . ?
C38 C37 C36 118.7(5) . . ?
C39 C38 C37 124.8(4) . . ?
C39 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
O10 C39 C38 124.6(4) . . ?
O10 C39 C40 116.4(4) . . ?
C38 C39 C40 119.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 124.2(5) . . ?
O11 C42 C41 115.1(5) . . ?
C43 C42 C41 120.7(5) . . ?
C42 C43 C44 124.0(5) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
O12 C44 C43 123.8(5) . . ?
O12 C44 C45 116.8(6) . . ?
C43 C44 C45 119.4(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O13 H13 109.5 . . ?
C47 C46 O13 110.9(7) . . ?
C47 C46 H46A 109.5 . . ?
O13 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
O13 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O14 H14 109.5 . . ?
O14 C48 C49 112.9(6) . . ?
O14 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
O14 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O15 H15 109.5 . . ?
O15 C50 C51 111.8(7) . . ?
O15 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
O15 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 -175.8(4) . . . . ?
C7 N2 N3 Er1 17.1(4) . . . . ?
C22 N5 N6 C23 -165.5(4) . . . . ?
C22 N5 N6 Er2 22.2(4) . . . . ?
N1 C1 C2 C3 -177.3(5) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C4 C5 C6 C7 178.2(4) . . . . ?
N1 C1 C6 C5 177.1(4) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
N1 C1 C6 C7 -0.1(6) . . . . ?
C2 C1 C6 C7 -178.5(4) . . . . ?
N3 N2 C7 O1 1.9(6) . . . . ?
N3 N2 C7 C6 -176.1(3) . . . . ?
Er1 O1 C7 N2 -21.7(5) . . . . ?
Er1 O1 C7 C6 156.2(3) . . . . ?
C5 C6 C7 N2 -52.1(6) . . . . ?
C1 C6 C7 N2 125.0(4) . . . . ?
C5 C6 C7 O1 129.8(4) . . . . ?
C1 C6 C7 O1 -53.1(5) . . . . ?
N2 N3 C8 C9 177.2(4) . . . . ?
Er1 N3 C8 C9 -17.9(6) . . . . ?
N3 C8 C9 C10 170.6(4) . . . . ?
N3 C8 C9 C14 -12.0(7) . . . . ?
C14 C9 C10 C11 0.5(7) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C9 C10 C11 C12 -1.8(8) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 O3 178.7(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C15 O3 C13 C12 8.2(6) . . . . ?
Er2 O3 C13 C12 166.5(4) . . . . ?
C15 O3 C13 C14 -172.9(4) . . . . ?
Er2 O3 C13 C14 -14.6(4) . . . . ?
Er1 O2 C14 C13 -139.0(3) . . . . ?
Er2 O2 C14 C13 14.5(5) . . . . ?
Er1 O2 C14 C9 43.1(6) . . . . ?
Er2 O2 C14 C9 -163.5(3) . . . . ?
C12 C13 C14 O2 -179.2(4) . . . . ?
O3 C13 C14 O2 1.9(6) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
O3 C13 C14 C9 179.9(4) . . . . ?
C10 C9 C14 O2 178.9(4) . . . . ?
C8 C9 C14 O2 1.5(7) . . . . ?
C10 C9 C14 C13 0.9(6) . . . . ?
C8 C9 C14 C13 -176.4(4) . . . . ?
N4 C16 C17 C18 -178.1(4) . . . . ?
C21 C16 C17 C18 4.4(7) . . . . ?
C16 C17 C18 C19 -1.6(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C20 C21 C16 2.9(7) . . . . ?
C19 C20 C21 C22 -178.9(4) . . . . ?
N4 C16 C21 C20 177.6(4) . . . . ?
C17 C16 C21 C20 -5.0(6) . . . . ?
N4 C16 C21 C22 -0.5(7) . . . . ?
C17 C16 C21 C22 176.8(4) . . . . ?
Er2 O4 C22 N5 -29.5(5) . . . . ?
Er2 O4 C22 C21 150.8(3) . . . . ?
N6 N5 C22 O4 2.6(5) . . . . ?
N6 N5 C22 C21 -177.7(3) . . . . ?
C20 C21 C22 O4 -157.2(4) . . . . ?
C16 C21 C22 O4 21.0(6) . . . . ?
C20 C21 C22 N5 23.2(6) . . . . ?
C16 C21 C22 N5 -158.6(4) . . . . ?
N5 N6 C23 C24 175.6(3) . . . . ?
Er2 N6 C23 C24 -13.7(6) . . . . ?
N6 C23 C24 C25 163.5(4) . . . . ?
N6 C23 C24 C29 -20.3(6) . . . . ?
C29 C24 C25 C26 1.7(6) . . . . ?
C23 C24 C25 C26 178.0(4) . . . . ?
C24 C25 C26 C27 -1.6(7) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C26 C27 C28 O6 -179.9(4) . . . . ?
C30 O6 C28 C27 5.0(6) . . . . ?
Er1 O6 C28 C27 166.9(3) . . . . ?
C30 O6 C28 C29 -175.2(4) . . . . ?
Er1 O6 C28 C29 -13.3(4) . . . . ?
Er1 O5 C29 C28 12.7(5) . . . . ?
Er2 O5 C29 C28 -126.0(3) . . . . ?
Er1 O5 C29 C24 -164.9(3) . . . . ?
Er2 O5 C29 C24 56.4(5) . . . . ?
C27 C28 C29 O5 -178.0(4) . . . . ?
O6 C28 C29 O5 2.3(5) . . . . ?
C27 C28 C29 C24 -0.2(6) . . . . ?
O6 C28 C29 C24 -180.0(3) . . . . ?
C25 C24 C29 O5 176.8(4) . . . . ?
C23 C24 C29 O5 0.6(6) . . . . ?
C25 C24 C29 C28 -0.8(6) . . . . ?
C23 C24 C29 C28 -177.1(4) . . . . ?
Er2 O7 C32 C33 -14.7(7) . . . . ?
Er2 O7 C32 C31 166.3(3) . . . . ?
O7 C32 C33 C34 4.4(8) . . . . ?
C31 C32 C33 C34 -176.6(5) . . . . ?
Er2 O8 C34 C33 -2.5(7) . . . . ?
Er2 O8 C34 C35 177.5(3) . . . . ?
C32 C33 C34 O8 4.3(8) . . . . ?
C32 C33 C34 C35 -175.8(5) . . . . ?
Er2 O9 C37 C38 22.0(8) . . . . ?
Er2 O9 C37 C36 -159.5(4) . . . . ?
O9 C37 C38 C39 9.3(8) . . . . ?
C36 C37 C38 C39 -169.2(5) . . . . ?
Er1 O10 C39 C38 169.9(3) . . . . ?
Er2 O10 C39 C38 -24.2(6) . . . . ?
Er1 O10 C39 C40 -9.7(6) . . . . ?
Er2 O10 C39 C40 156.1(3) . . . . ?
C37 C38 C39 O10 -5.6(8) . . . . ?
C37 C38 C39 C40 174.0(5) . . . . ?
Er1 O11 C42 C43 -1.1(9) . . . . ?
Er1 O11 C42 C41 -179.7(4) . . . . ?
O11 C42 C43 C44 1.8(10) . . . . ?
C41 C42 C43 C44 -179.6(6) . . . . ?
Er1 O12 C44 C43 -14.2(9) . . . . ?
Er1 O12 C44 C45 165.2(4) . . . . ?
C42 C43 C44 O12 5.3(10) . . . . ?
C42 C43 C44 C45 -174.1(6) . . . . ?

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
_geom_hbond_publ_flag
O15 H15 O14 0.84 1.90 2.733(6) 174.6 2_666 yes
O14 H14 N2 0.84 1.97 2.788(5) 165.9 1_554 yes
O13 H13 O15 0.84 2.04 2.775(6) 145.3 . yes
C30 H30B O11 0.98 2.37 3.065(6) 127.6 . yes
C23 H23 O1 0.95 2.50 3.346(5) 148.4 2_677 yes
N5 H5 O1 0.899(10) 2.24(2) 3.081(5) 156(4) 2_677 yes
N4 H4B O4 0.88 2.10 2.740(5) 128.9 . yes
N4 H4A O14 0.88 2.33 3.161(5) 157.8 2_666 yes
N1 H1B O11 0.88 2.36 3.209(6) 161.0 . yes
N1 H1B O1 0.88 2.35 2.909(5) 121.7 . yes
N1 H1A O13 0.88 2.11 2.982(6) 172.3 1_556 yes

_refine_diff_density_max         1.351
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_R20190421A1
_database_code_depnum_ccdc_archive 'CCDC 1942030'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin university
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C64 H64 N6 O14 Yb2'
_chemical_formula_weight         1487.29

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'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.443(3)
_cell_length_b                   23.026(5)
_cell_length_c                   10.237(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.31(3)
_cell_angle_gamma                90
_cell_volume                     2920.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7646
_cell_measurement_theta_min      1.7688
_cell_measurement_theta_max      27.8944

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             1484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.256
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4163
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20541
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5120
_reflns_number_gt                4212
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5120
_refine_ls_number_parameters     397
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_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
Yb1 Yb 0.58466(2) 0.93446(2) 1.02468(2) 0.01889(11) Uani 1 1 d . . . . .
O1 O 0.6960(3) 0.86580(16) 1.1030(3) 0.0308(10) Uani 1 1 d . . . . .
O2 O 0.4146(3) 0.96895(16) 1.0363(3) 0.0221(8) Uani 1 1 d . . . . .
O3 O 0.2399(3) 1.01417(16) 0.9176(3) 0.0282(9) Uani 1 1 d . . . . .
O4 O 0.4852(3) 0.88238(18) 0.8721(4) 0.0364(11) Uani 1 1 d . . . . .
O5 O 0.6846(3) 0.92827(15) 0.8520(4) 0.0257(9) Uani 1 1 d . . . . .
O6 O 0.5944(3) 0.97848(19) 1.2396(3) 0.0381(11) Uani 1 1 d . . . . .
H6 H 0.655756 1.002583 1.258806 0.046 Uiso 1 1 calc R U . . .
N1 N 0.6481(4) 0.7411(2) 1.4002(5) 0.0373(13) Uani 1 1 d D . . . .
H1A H 0.623(5) 0.7069(13) 1.427(6) 0.045 Uiso 1 1 d D U . . .
H1B H 0.591(3) 0.757(2) 1.355(5) 0.045 Uiso 1 1 d D U . . .
N2 N 0.5753(4) 0.8257(2) 1.2337(5) 0.0326(12) Uani 1 1 d . . . . .
N3 N 0.5032(4) 0.86507(19) 1.1628(4) 0.0282(11) Uani 1 1 d . . . . .
C1 C 0.8621(5) 0.7968(3) 1.2071(5) 0.0333(14) Uani 1 1 d . . . . .
H1 H 0.874236 0.827127 1.147177 0.040 Uiso 1 1 calc R U . . .
C2 C 0.9466(5) 0.7615(3) 1.2473(6) 0.0347(15) Uani 1 1 d . . . . .
H2 H 1.015892 0.767590 1.217907 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9284(5) 0.7158(3) 1.3330(5) 0.0339(14) Uani 1 1 d . . . . .
H3 H 0.985333 0.689748 1.360481 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8286(5) 0.7087(3) 1.3773(5) 0.0351(15) Uani 1 1 d . . . . .
H4 H 0.817221 0.677099 1.434078 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7426(5) 0.7465(2) 1.3413(5) 0.0287(13) Uani 1 1 d . . . . .
C6 C 0.7582(5) 0.7913(2) 1.2487(5) 0.0267(13) Uani 1 1 d . . . . .
C7 C 0.6717(5) 0.8302(2) 1.1934(5) 0.0293(13) Uani 1 1 d . . . . .
C8 C 0.4057(5) 0.8583(3) 1.1854(6) 0.0365(15) Uani 1 1 d . . . . .
H8 H 0.391341 0.829476 1.247804 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3136(4) 0.8905(2) 1.1253(6) 0.0290(14) Uani 1 1 d . . . . .
C10 C 0.2108(5) 0.8672(3) 1.1400(7) 0.0432(17) Uani 1 1 d . . . . .
H10 H 0.205563 0.833709 1.193406 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1190(5) 0.8907(3) 1.0807(7) 0.0461(18) Uani 1 1 d . . . . .
H11 H 0.050738 0.873951 1.092066 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1262(5) 0.9397(2) 1.0031(6) 0.0348(15) Uani 1 1 d . . . . .
H12 H 0.062734 0.955685 0.958363 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2241(4) 0.9651(2) 0.9907(5) 0.0248(13) Uani 1 1 d . . . . .
C14 C 0.3213(4) 0.9416(2) 1.0503(6) 0.0262(13) Uani 1 1 d . . . . .
C15 C 0.1498(6) 1.0376(4) 0.8455(8) 0.071(2) Uani 1 1 d . . . . .
H15A H 0.124368 1.010634 0.775228 0.107 Uiso 1 1 calc R U . . .
H15B H 0.169288 1.074695 0.807114 0.107 Uiso 1 1 calc R U . . .
H15C H 0.092421 1.043918 0.903309 0.107 Uiso 1 1 calc R U . . .
C16 C 0.2969(5) 0.8448(3) 0.7343(6) 0.0386(16) Uani 1 1 d . . . . .
H16 H 0.291848 0.868380 0.809649 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2045(5) 0.8211(3) 0.6700(7) 0.0455(18) Uani 1 1 d . . . . .
H17 H 0.135999 0.829062 0.699916 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2119(6) 0.7862(3) 0.5634(7) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.148384 0.770333 0.518415 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3119(6) 0.7739(3) 0.5208(6) 0.0509(19) Uani 1 1 d . . . . .
H19 H 0.316915 0.749130 0.447464 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4033(5) 0.7974(3) 0.5840(6) 0.0414(16) Uani 1 1 d . . . . .
H20 H 0.471686 0.788233 0.555081 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3972(5) 0.8342(3) 0.6893(5) 0.0296(13) Uani 1 1 d . . . . .
C22 C 0.4946(4) 0.8637(2) 0.7562(5) 0.0277(13) Uani 1 1 d . . . . .
C23 C 0.5865(4) 0.8716(2) 0.6893(5) 0.0283(13) Uani 1 1 d . . . . .
H23 H 0.586638 0.855834 0.603516 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6783(4) 0.9014(2) 0.7424(5) 0.0224(12) Uani 1 1 d . . . . .
C25 C 0.7763(4) 0.9052(3) 0.6677(5) 0.0276(13) Uani 1 1 d . . . . .
C26 C 0.7989(5) 0.8636(3) 0.5765(5) 0.0353(15) Uani 1 1 d . . . . .
H26 H 0.749995 0.832464 0.556699 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8928(5) 0.8673(3) 0.5142(6) 0.0426(17) Uani 1 1 d . . . . .
H27 H 0.907943 0.838570 0.451970 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9632(5) 0.9114(4) 0.5407(6) 0.058(2) Uani 1 1 d . . . . .
H28 H 1.027536 0.913873 0.497741 0.070 Uiso 1 1 calc R U . . .
C29 C 0.9407(6) 0.9513(4) 0.6283(7) 0.073(3) Uani 1 1 d . . . . .
H29 H 0.988687 0.983123 0.644436 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8505(6) 0.9481(3) 0.6963(7) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.839814 0.975729 0.762884 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5268(8) 0.9752(4) 1.3410(7) 0.080(3) Uani 1 1 d . . . . .
H31A H 0.451694 0.971427 1.303790 0.120 Uiso 1 1 calc R U . . .
H31B H 0.534693 1.010550 1.394388 0.120 Uiso 1 1 calc R U . . .
H31C H 0.546633 0.941348 1.396068 0.120 Uiso 1 1 calc R U . . .
O7 O 0.2416(6) 0.9885(4) 0.5795(7) 0.135(3) Uani 1 1 d . . . . .
H7 H 0.181048 0.979361 0.603554 0.202 Uiso 1 1 d R U . . .
C32 C 0.2702(10) 0.9479(5) 0.4749(11) 0.117(4) Uani 1 1 d . . . . .
H32A H 0.311918 0.968655 0.413137 0.176 Uiso 1 1 calc R U . . .
H32B H 0.204000 0.932419 0.428143 0.176 Uiso 1 1 calc R U . . .
H32C H 0.313372 0.915763 0.514695 0.176 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.204(4) . ?
Yb1 O4 2.248(4) . ?
Yb1 O5 2.258(4) . ?
Yb1 O2 2.273(3) . ?
Yb1 O2 2.310(4) 3_677 ?
Yb1 O6 2.415(4) . ?
Yb1 N3 2.418(4) . ?
Yb1 O3 2.505(4) 3_677 ?
Yb1 C7 3.094(6) . ?
Yb1 C14 3.204(5) 3_677 ?
Yb1 Yb1 3.6889(7) 3_677 ?
O1 C7 1.293(6) . ?
O2 C14 1.340(6) . ?
O3 C13 1.380(6) . ?
O3 C15 1.393(8) . ?
O4 C22 1.277(6) . ?
O5 C24 1.277(6) . ?
O6 C31 1.397(7) . ?
O6 H6 0.9500 . ?
N1 C5 1.376(7) . ?
N1 H1A 0.901(10) . ?
N1 H1B 0.899(10) . ?
N2 C7 1.308(7) . ?
N2 N3 1.425(6) . ?
N3 C8 1.265(7) . ?
C1 C2 1.363(8) . ?
C1 C6 1.403(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(7) . ?
C6 C7 1.472(8) . ?
C8 C9 1.453(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(8) . ?
C9 C14 1.413(8) . ?
C10 C11 1.357(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.384(8) . ?
C16 C21 1.391(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.497(8) . ?
C22 C23 1.398(7) . ?
C23 C24 1.400(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.500(7) . ?
C25 C30 1.366(8) . ?
C25 C26 1.384(8) . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.352(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.331(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O7 C32 1.490(11) . ?
O7 H7 0.8400 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O4 99.06(16) . . ?
O1 Yb1 O5 82.32(13) . . ?
O4 Yb1 O5 74.33(13) . . ?
O1 Yb1 O2 142.04(13) . . ?
O4 Yb1 O2 76.55(13) . . ?
O5 Yb1 O2 130.21(14) . . ?
O1 Yb1 O2 140.44(13) . 3_677 ?
O4 Yb1 O2 109.95(14) . 3_677 ?
O5 Yb1 O2 80.39(12) . 3_677 ?
O2 Yb1 O2 72.82(13) . 3_677 ?
O1 Yb1 O6 89.60(14) . . ?
O4 Yb1 O6 146.59(13) . . ?
O5 Yb1 O6 139.03(14) . . ?
O2 Yb1 O6 76.93(13) . . ?
O2 Yb1 O6 80.86(14) 3_677 . ?
O1 Yb1 N3 66.22(14) . . ?
O4 Yb1 N3 79.64(15) . . ?
O5 Yb1 N3 135.02(13) . . ?
O2 Yb1 N3 75.97(14) . . ?
O2 Yb1 N3 143.76(13) 3_677 . ?
O6 Yb1 N3 74.50(15) . . ?
O1 Yb1 O3 75.41(14) . 3_677 ?
O4 Yb1 O3 145.88(12) . 3_677 ?
O5 Yb1 O3 71.57(12) . 3_677 ?
O2 Yb1 O3 128.13(13) . 3_677 ?
O2 Yb1 O3 65.43(12) 3_677 3_677 ?
O6 Yb1 O3 67.53(13) . 3_677 ?
N3 Yb1 O3 125.27(14) . 3_677 ?
O1 Yb1 C7 20.69(13) . . ?
O4 Yb1 C7 96.67(16) . . ?
O5 Yb1 C7 101.45(13) . . ?
O2 Yb1 C7 121.42(13) . . ?
O2 Yb1 C7 152.60(14) 3_677 . ?
O6 Yb1 C7 80.30(14) . . ?
N3 Yb1 C7 45.96(14) . . ?
O3 Yb1 C7 88.98(14) 3_677 . ?
O1 Yb1 C14 119.65(15) . 3_677 ?
O4 Yb1 C14 119.89(16) . 3_677 ?
O5 Yb1 C14 68.21(13) . 3_677 ?
O2 Yb1 C14 93.65(13) . 3_677 ?
O2 Yb1 C14 21.15(13) 3_677 3_677 ?
O6 Yb1 C14 81.72(15) . 3_677 ?
N3 Yb1 C14 155.62(14) . 3_677 ?
O3 Yb1 C14 46.09(14) 3_677 3_677 ?
C7 Yb1 C14 135.06(16) . 3_677 ?
O1 Yb1 Yb1 165.64(10) . 3_677 ?
O4 Yb1 Yb1 94.04(11) . 3_677 ?
O5 Yb1 Yb1 107.05(10) . 3_677 ?
O2 Yb1 Yb1 36.75(9) . 3_677 ?
O2 Yb1 Yb1 36.07(8) 3_677 3_677 ?
O6 Yb1 Yb1 76.18(10) . 3_677 ?
N3 Yb1 Yb1 110.84(10) . 3_677 ?
O3 Yb1 Yb1 96.90(9) 3_677 3_677 ?
C7 Yb1 Yb1 151.32(10) . 3_677 ?
C14 Yb1 Yb1 56.99(10) 3_677 3_677 ?
C7 O1 Yb1 122.3(3) . . ?
C14 O2 Yb1 131.4(3) . . ?
C14 O2 Yb1 120.4(3) . 3_677 ?
Yb1 O2 Yb1 107.18(13) . 3_677 ?
C13 O3 C15 117.2(5) . . ?
C13 O3 Yb1 115.1(3) . 3_677 ?
C15 O3 Yb1 125.7(4) . 3_677 ?
C22 O4 Yb1 137.1(4) . . ?
C24 O5 Yb1 136.5(4) . . ?
C31 O6 Yb1 132.2(4) . . ?
C31 O6 H6 113.9 . . ?
Yb1 O6 H6 113.9 . . ?
C5 N1 H1A 123(4) . . ?
C5 N1 H1B 114(4) . . ?
H1A N1 H1B 104(5) . . ?
C7 N2 N3 110.0(4) . . ?
C8 N3 N2 113.5(5) . . ?
C8 N3 Yb1 130.5(4) . . ?
N2 N3 Yb1 116.1(3) . . ?
C2 C1 C6 124.1(5) . . ?
C2 C1 H1 118.0 . . ?
C6 C1 H1 118.0 . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
N1 C5 C4 119.4(5) . . ?
N1 C5 C6 122.1(5) . . ?
C4 C5 C6 118.5(5) . . ?
C1 C6 C5 116.9(5) . . ?
C1 C6 C7 119.3(5) . . ?
C5 C6 C7 123.8(5) . . ?
O1 C7 N2 123.9(6) . . ?
O1 C7 C6 116.7(5) . . ?
N2 C7 C6 119.3(5) . . ?
O1 C7 Yb1 37.0(2) . . ?
N2 C7 Yb1 87.3(4) . . ?
C6 C7 Yb1 153.2(4) . . ?
N3 C8 C9 126.3(5) . . ?
N3 C8 H8 116.9 . . ?
C9 C8 H8 116.9 . . ?
C10 C9 C14 118.9(6) . . ?
C10 C9 C8 116.6(5) . . ?
C14 C9 C8 124.4(5) . . ?
C11 C10 C9 122.3(6) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 O3 125.0(5) . . ?
C12 C13 C14 122.1(5) . . ?
O3 C13 C14 112.9(5) . . ?
O2 C14 C13 119.4(5) . . ?
O2 C14 C9 123.5(5) . . ?
C13 C14 C9 117.1(5) . . ?
O2 C14 Yb1 38.5(2) . 3_677 ?
C13 C14 Yb1 82.7(3) . 3_677 ?
C9 C14 Yb1 156.4(4) . 3_677 ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.3(6) . . ?
C17 C16 H16 119.8 . . ?
C21 C16 H16 119.8 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 118.8(6) . . ?
C20 C21 C22 122.4(5) . . ?
C16 C21 C22 118.8(5) . . ?
O4 C22 C23 124.1(5) . . ?
O4 C22 C21 115.9(5) . . ?
C23 C22 C21 119.9(5) . . ?
C22 C23 C24 123.3(5) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
O5 C24 C23 124.1(5) . . ?
O5 C24 C25 115.7(5) . . ?
C23 C24 C25 120.2(5) . . ?
C30 C25 C26 118.1(5) . . ?
C30 C25 C24 119.8(5) . . ?
C26 C25 C24 122.0(5) . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 118.7(6) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 122.4(7) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C25 C30 C29 119.7(6) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 O7 H7 109.5 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 172.1(5) . . . . ?
C7 N2 N3 Yb1 -9.3(6) . . . . ?
C6 C1 C2 C3 1.6(9) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C3 C4 C5 N1 -172.8(6) . . . . ?
C3 C4 C5 C6 4.4(9) . . . . ?
C2 C1 C6 C5 1.6(9) . . . . ?
C2 C1 C6 C7 -176.8(6) . . . . ?
N1 C5 C6 C1 172.6(5) . . . . ?
C4 C5 C6 C1 -4.5(8) . . . . ?
N1 C5 C6 C7 -9.0(9) . . . . ?
C4 C5 C6 C7 173.9(5) . . . . ?
Yb1 O1 C7 N2 10.1(8) . . . . ?
Yb1 O1 C7 C6 -172.5(3) . . . . ?
N3 N2 C7 O1 0.4(8) . . . . ?
N3 N2 C7 C6 -176.9(5) . . . . ?
N3 N2 C7 Yb1 6.5(4) . . . . ?
C1 C6 C7 O1 3.5(8) . . . . ?
C5 C6 C7 O1 -174.8(5) . . . . ?
C1 C6 C7 N2 -178.9(5) . . . . ?
C5 C6 C7 N2 2.7(8) . . . . ?
C1 C6 C7 Yb1 -6.5(11) . . . . ?
C5 C6 C7 Yb1 175.1(6) . . . . ?
N2 N3 C8 C9 -178.0(6) . . . . ?
Yb1 N3 C8 C9 3.6(10) . . . . ?
N3 C8 C9 C10 165.2(6) . . . . ?
N3 C8 C9 C14 -12.4(10) . . . . ?
C14 C9 C10 C11 2.6(10) . . . . ?
C8 C9 C10 C11 -175.2(6) . . . . ?
C9 C10 C11 C12 -0.3(11) . . . . ?
C10 C11 C12 C13 -2.4(10) . . . . ?
C11 C12 C13 O3 -179.1(5) . . . . ?
C11 C12 C13 C14 2.8(9) . . . . ?
C15 O3 C13 C12 -3.7(8) . . . . ?
Yb1 O3 C13 C12 160.9(5) 3_677 . . . ?
C15 O3 C13 C14 174.5(6) . . . . ?
Yb1 O3 C13 C14 -20.9(5) 3_677 . . . ?
Yb1 O2 C14 C13 -147.5(4) . . . . ?
Yb1 O2 C14 C13 19.4(6) 3_677 . . . ?
Yb1 O2 C14 C9 34.1(8) . . . . ?
Yb1 O2 C14 C9 -159.0(4) 3_677 . . . ?
Yb1 O2 C14 Yb1 -166.9(6) . . . 3_677 ?
C12 C13 C14 O2 -179.0(5) . . . . ?
O3 C13 C14 O2 2.7(7) . . . . ?
C12 C13 C14 C9 -0.5(8) . . . . ?
O3 C13 C14 C9 -178.8(5) . . . . ?
C12 C13 C14 Yb1 -166.9(5) . . . 3_677 ?
O3 C13 C14 Yb1 14.7(4) . . . 3_677 ?
C10 C9 C14 O2 176.3(5) . . . . ?
C8 C9 C14 O2 -6.2(9) . . . . ?
C10 C9 C14 C13 -2.1(8) . . . . ?
C8 C9 C14 C13 175.4(5) . . . . ?
C10 C9 C14 Yb1 142.4(8) . . . 3_677 ?
C8 C9 C14 Yb1 -40.0(13) . . . 3_677 ?
C21 C16 C17 C18 1.4(10) . . . . ?
C16 C17 C18 C19 0.9(11) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C18 C19 C20 C21 -1.1(11) . . . . ?
C19 C20 C21 C16 3.2(10) . . . . ?
C19 C20 C21 C22 -176.2(6) . . . . ?
C17 C16 C21 C20 -3.4(10) . . . . ?
C17 C16 C21 C22 176.1(6) . . . . ?
Yb1 O4 C22 C23 2.5(10) . . . . ?
Yb1 O4 C22 C21 -174.6(4) . . . . ?
C20 C21 C22 O4 -160.3(6) . . . . ?
C16 C21 C22 O4 20.2(8) . . . . ?
C20 C21 C22 C23 22.5(9) . . . . ?
C16 C21 C22 C23 -157.0(6) . . . . ?
O4 C22 C23 C24 -0.6(9) . . . . ?
C21 C22 C23 C24 176.4(5) . . . . ?
Yb1 O5 C24 C23 10.9(8) . . . . ?
Yb1 O5 C24 C25 -171.3(4) . . . . ?
C22 C23 C24 O5 -5.7(9) . . . . ?
C22 C23 C24 C25 176.5(5) . . . . ?
O5 C24 C25 C30 -19.0(8) . . . . ?
C23 C24 C25 C30 159.0(6) . . . . ?
O5 C24 C25 C26 155.9(5) . . . . ?
C23 C24 C25 C26 -26.1(8) . . . . ?
C30 C25 C26 C27 -2.0(10) . . . . ?
C24 C25 C26 C27 -177.1(5) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C27 C28 C29 C30 2.5(14) . . . . ?
C26 C25 C30 C29 4.5(11) . . . . ?
C24 C25 C30 C29 179.6(7) . . . . ?
C28 C29 C30 C25 -4.8(14) . . . . ?

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
_geom_hbond_publ_flag
C15 H15B O1 0.98 2.29 2.953(9) 124.0 3_677 yes
C15 H15A O7 0.98 2.63 3.251(11) 121.1 . yes
C4 H4 O1 0.95 2.59 3.421(7) 146.0 4_576 yes
O6 H6 O7 0.95 2.01 2.734(8) 132.0 3_677 yes
O6 H6 O7 0.95 2.01 2.734(8) 132.0 3_677 yes
N1 H1A O1 0.901(10) 2.56(5) 3.239(6) 133(5) 4_576 yes
N1 H1B N2 0.899(10) 2.00(5) 2.691(7) 133(5) . yes
C4 H4 O1 0.95 2.59 3.421(7) 146.0 4_576 yes
C15 H15A O7 0.98 2.63 3.251(11) 121.1 . yes
C15 H15B O1 0.98 2.29 2.953(9) 124.0 3_677 yes
O6 H6 O7 0.95 2.01 2.734(8) 132.0 3_677 yes
N1 H1A O1 0.901(10) 2.56(5) 3.239(6) 133(5) 4_576 yes
N1 H1B N2 0.899(10) 2.00(5) 2.691(7) 133(5) . yes
C4 H4 O1 0.95 2.59 3.421(7) 146.0 4_576 yes
C15 H15A O7 0.98 2.63 3.251(11) 121.1 . yes
C15 H15B O1 0.98 2.29 2.953(9) 124.0 3_677 yes
O6 H6 O7 0.95 2.01 2.734(8) 132.0 3_677 yes
N1 H1A O1 0.901(10) 2.56(5) 3.239(6) 133(5) 4_576 yes
N1 H1B N2 0.899(10) 2.00(5) 2.691(7) 133(5) . yes
N1 H1A O1 0.901(10) 2.56(5) 3.239(6) 133(5) 4_576 yes
C4 H4 O1 0.95 2.59 3.421(7) 146.0 4_576 yes
C15 H15A O7 0.98 2.63 3.251(11) 121.1 . yes
C15 H15B O1 0.98 2.29 2.953(9) 124.0 3_677 yes

_refine_diff_density_max         1.805
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1941922'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C51 H66 Eu2 N6 O15'
_chemical_formula_weight         1307.01

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'
Eu Eu -0.1578 3.6682 '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                   13.616(3)
_cell_length_b                   13.689(3)
_cell_length_c                   17.258(4)
_cell_angle_alpha                77.36(3)
_cell_angle_beta                 68.98(3)
_cell_angle_gamma                77.19(3)
_cell_volume                     2893.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8695
_cell_measurement_theta_min      1.6225
_cell_measurement_theta_max      27.9183

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.214
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27614
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10206
_reflns_number_gt                9083
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0456P)²+0.4153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10206
_refine_ls_number_parameters     684
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.005
_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
Eu1 Eu 0.74194(2) 0.75616(2) 1.07409(2) 0.02023(6) Uani 1 1 d . . . . .
Eu2 Eu 0.77708(2) 0.86436(2) 0.85461(2) 0.02021(6) Uani 1 1 d . . . . .
O1 O 0.59345(19) 0.79606(17) 1.19103(14) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.71656(19) 0.72278(16) 0.95555(14) 0.0222(5) Uani 1 1 d . . . . .
O3 O 0.8137(2) 0.69226(18) 0.80138(15) 0.0282(6) Uani 1 1 d . . . . .
O4 O 0.63195(19) 0.83801(17) 0.81105(15) 0.0253(5) Uani 1 1 d . . . . .
O5 O 0.68811(18) 0.90779(16) 0.99399(14) 0.0192(5) Uani 1 1 d . . . . .
O6 O 0.7577(2) 0.92414(17) 1.11367(15) 0.0255(5) Uani 1 1 d . . . . .
O7 O 0.7985(2) 0.9435(2) 0.71588(16) 0.0321(6) Uani 1 1 d . . . . .
O8 O 0.83925(19) 1.01439(18) 0.84097(15) 0.0269(6) Uani 1 1 d . . . . .
O9 O 0.9594(2) 0.8220(2) 0.77478(17) 0.0352(6) Uani 1 1 d . . . . .
O10 O 0.89104(19) 0.80781(18) 0.94973(16) 0.0266(6) Uani 1 1 d . . . . .
O11 O 0.8186(2) 0.69995(19) 1.18053(17) 0.0365(7) Uani 1 1 d . . . . .
O12 O 0.8316(2) 0.59284(19) 1.05959(18) 0.0382(7) Uani 1 1 d . . . . .
N1 N 0.6258(3) 0.7378(3) 1.3534(2) 0.0417(9) Uani 1 1 d . . . . .
H1A H 0.666083 0.732610 1.301138 0.050 Uiso 1 1 calc R U . . .
H1B H 0.654858 0.741260 1.390589 0.050 Uiso 1 1 calc R U . . .
N2 N 0.5232(2) 0.6531(2) 1.19967(18) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.5931(2) 0.6525(2) 1.11649(17) 0.0228(6) Uani 1 1 d . . . . .
N4 N 0.5355(3) 0.7250(2) 0.7560(2) 0.0348(8) Uani 1 1 d . . . . .
H4A H 0.520871 0.669064 0.748379 0.042 Uiso 1 1 calc R U . . .
H4B H 0.569316 0.722313 0.791504 0.042 Uiso 1 1 calc R U . . .
N5 N 0.5567(2) 1.0016(2) 0.81396(18) 0.0216(6) Uani 1 1 d D . . . .
H5 H 0.506(2) 1.0533(18) 0.807(2) 0.026 Uiso 1 1 d D U . . .
N6 N 0.6088(2) 1.0037(2) 0.86928(17) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.5186(3) 0.7403(3) 1.3767(2) 0.0302(9) Uani 1 1 d . . . . .
C2 C 0.4556(4) 0.7448(3) 1.4610(2) 0.0404(11) Uani 1 1 d . . . . .
H2 H 0.487741 0.749304 1.500365 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3483(4) 0.7426(3) 1.4871(3) 0.0522(13) Uani 1 1 d . . . . .
H3 H 0.307464 0.744724 1.544496 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2982(4) 0.7374(3) 1.4312(3) 0.0487(12) Uani 1 1 d . . . . .
H4 H 0.223658 0.736863 1.449780 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3586(3) 0.7329(3) 1.3478(2) 0.0354(9) Uani 1 1 d . . . . .
H5A H 0.325300 0.728398 1.309208 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4674(3) 0.7351(3) 1.3201(2) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.5311(3) 0.7287(2) 1.2313(2) 0.0223(7) Uani 1 1 d . . . . .
C8 C 0.5850(3) 0.5825(3) 1.0807(2) 0.0252(8) Uani 1 1 d . . . . .
H8 H 0.535343 0.538011 1.113133 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6452(3) 0.5664(3) 0.9957(2) 0.0266(8) Uani 1 1 d . . . . .
C10 C 0.6381(3) 0.4789(3) 0.9695(3) 0.0364(10) Uani 1 1 d . . . . .
H10 H 0.597010 0.430937 1.009029 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6891(4) 0.4608(3) 0.8883(3) 0.0425(11) Uani 1 1 d . . . . .
H11 H 0.683673 0.400550 0.872296 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7488(3) 0.5308(3) 0.8294(3) 0.0371(10) Uani 1 1 d . . . . .
H12 H 0.784014 0.518708 0.773054 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7563(3) 0.6182(3) 0.8535(2) 0.0264(8) Uani 1 1 d . . . . .
C14 C 0.7063(3) 0.6378(2) 0.9371(2) 0.0220(7) Uani 1 1 d . . . . .
C15 C 0.8578(4) 0.6854(3) 0.7130(2) 0.0412(10) Uani 1 1 d . . . . .
H15A H 0.908571 0.622427 0.704521 0.062 Uiso 1 1 calc R U . . .
H15B H 0.894467 0.743471 0.682958 0.062 Uiso 1 1 calc R U . . .
H15C H 0.800289 0.685546 0.691366 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5057(3) 0.8162(3) 0.7126(2) 0.0251(8) Uani 1 1 d . . . . .
C17 C 0.4517(3) 0.8201(3) 0.6558(2) 0.0298(8) Uani 1 1 d . . . . .
H17 H 0.434709 0.759233 0.649493 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4230(3) 0.9094(3) 0.6097(2) 0.0362(10) Uani 1 1 d . . . . .
H18 H 0.387045 0.909191 0.571649 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4453(3) 0.9997(3) 0.6171(2) 0.0347(9) Uani 1 1 d . . . . .
H19 H 0.426617 1.061146 0.583696 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4956(3) 0.9987(3) 0.6743(2) 0.0290(8) Uani 1 1 d . . . . .
H20 H 0.511019 1.060560 0.680041 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5239(3) 0.9098(3) 0.7235(2) 0.0231(7) Uani 1 1 d . . . . .
C22 C 0.5744(3) 0.9126(3) 0.7849(2) 0.0220(7) Uani 1 1 d . . . . .
C23 C 0.5772(3) 1.0776(2) 0.9104(2) 0.0211(7) Uani 1 1 d . . . . .
H23 H 0.523210 1.129858 0.898805 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6198(3) 1.0860(2) 0.9741(2) 0.0208(7) Uani 1 1 d . . . . .
C25 C 0.6024(3) 1.1802(3) 1.0003(2) 0.0253(8) Uani 1 1 d . . . . .
H25 H 0.565315 1.237655 0.974589 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6382(3) 1.1906(3) 1.0624(2) 0.0285(8) Uani 1 1 d . . . . .
H26 H 0.627086 1.255337 1.078480 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6910(3) 1.1065(3) 1.1022(2) 0.0230(7) Uani 1 1 d . . . . .
H27 H 0.715315 1.113554 1.145575 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7075(3) 1.0131(2) 1.0778(2) 0.0199(7) Uani 1 1 d . . . . .
C29 C 0.6735(3) 1.0002(2) 1.0136(2) 0.0196(7) Uani 1 1 d . . . . .
C30 C 0.7887(3) 0.9313(3) 1.1831(2) 0.0333(9) Uani 1 1 d . . . . .
H30A H 0.841691 0.977028 1.164243 0.050 Uiso 1 1 calc R U . . .
H30B H 0.819591 0.863919 1.205059 0.050 Uiso 1 1 calc R U . . .
H30C H 0.726108 0.957842 1.227407 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8577(4) 1.0266(4) 0.5784(3) 0.0554(13) Uani 1 1 d . . . . .
H31A H 0.897915 0.963294 0.557935 0.083 Uiso 1 1 calc R U . . .
H31B H 0.897469 1.082484 0.547308 0.083 Uiso 1 1 calc R U . . .
H31C H 0.788266 1.040391 0.569835 0.083 Uiso 1 1 calc R U . . .
C32 C 0.8418(3) 1.0171(3) 0.6700(2) 0.0314(9) Uani 1 1 d . . . . .
C33 C 0.8745(3) 1.0881(3) 0.6990(3) 0.0407(10) Uani 1 1 d . . . . .
H33 H 0.903026 1.142919 0.658877 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8689(3) 1.0851(3) 0.7818(3) 0.0339(9) Uani 1 1 d . . . . .
C35 C 0.8987(4) 1.1717(3) 0.8058(3) 0.0578(14) Uani 1 1 d . . . . .
H35A H 0.840059 1.197323 0.853133 0.087 Uiso 1 1 calc R U . . .
H35B H 0.912481 1.226334 0.757787 0.087 Uiso 1 1 calc R U . . .
H35C H 0.962947 1.147624 0.822123 0.087 Uiso 1 1 calc R U . . .
C36 C 1.1396(4) 0.8352(5) 0.7006(3) 0.0667(16) Uani 1 1 d . . . . .
H36A H 1.168056 0.766269 0.687577 0.100 Uiso 1 1 calc R U . . .
H36B H 1.194998 0.863833 0.708095 0.100 Uiso 1 1 calc R U . . .
H36C H 1.117122 0.877451 0.654361 0.100 Uiso 1 1 calc R U . . .
C37 C 1.0453(3) 0.8324(3) 0.7805(3) 0.0358(9) Uani 1 1 d . . . . .
C38 C 1.0594(3) 0.8397(3) 0.8556(3) 0.0339(9) Uani 1 1 d . . . . .
H38 H 1.125026 0.856875 0.851662 0.041 Uiso 1 1 calc R U . . .
C39 C 0.9857(3) 0.8238(3) 0.9343(2) 0.0288(8) Uani 1 1 d . . . . .
C40 C 1.0163(3) 0.8232(4) 1.0109(3) 0.0495(12) Uani 1 1 d . . . . .
H40A H 0.975975 0.882448 1.037778 0.074 Uiso 1 1 calc R U . . .
H40B H 1.092751 0.825403 0.993475 0.074 Uiso 1 1 calc R U . . .
H40C H 0.999968 0.761197 1.050709 0.074 Uiso 1 1 calc R U . . .
C41 C 0.9005(5) 0.6205(4) 1.2827(3) 0.0672(16) Uani 1 1 d . . . . .
H41A H 0.931415 0.681773 1.274277 0.101 Uiso 1 1 calc R U . . .
H41B H 0.952362 0.560474 1.291131 0.101 Uiso 1 1 calc R U . . .
H41C H 0.836166 0.620865 1.332223 0.101 Uiso 1 1 calc R U . . .
C42 C 0.8719(3) 0.6183(3) 1.2063(3) 0.0431(11) Uani 1 1 d . . . . .
C43 C 0.9012(4) 0.5318(3) 1.1702(3) 0.0519(13) Uani 1 1 d . . . . .
H43 H 0.940464 0.474728 1.194414 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8773(4) 0.5219(3) 1.1005(3) 0.0452(11) Uani 1 1 d . . . . .
C45 C 0.9050(5) 0.4194(3) 1.0714(4) 0.0732(17) Uani 1 1 d . . . . .
H45A H 0.850140 0.377767 1.106083 0.110 Uiso 1 1 calc R U . . .
H45B H 0.974180 0.385393 1.076724 0.110 Uiso 1 1 calc R U . . .
H45C H 0.908735 0.428736 1.012491 0.110 Uiso 1 1 calc R U . . .
O13 O 0.7042(4) 0.7485(3) 0.4915(3) 0.0750(12) Uani 1 1 d . . . . .
H13 H 0.719019 0.694106 0.521768 0.112 Uiso 1 1 calc R U . . .
C46 C 0.7468(5) 0.8248(4) 0.5040(4) 0.0659(15) Uani 1 1 d . U . . .
H46A H 0.776778 0.799350 0.550427 0.079 Uiso 1 1 calc R U . . .
H46B H 0.689750 0.882841 0.520036 0.079 Uiso 1 1 calc R U . . .
C47 C 0.8281(8) 0.8576(8) 0.4298(6) 0.158(4) Uani 1 1 d . U . . .
H47A H 0.895341 0.811842 0.426915 0.238 Uiso 1 1 calc R U . . .
H47B H 0.836529 0.926546 0.430784 0.238 Uiso 1 1 calc R U . . .
H47C H 0.808408 0.857093 0.380582 0.238 Uiso 1 1 calc R U . . .
O14 O 0.4619(3) 0.4757(2) 0.30690(18) 0.0423(7) Uani 1 1 d . . . . .
H14 H 0.470642 0.530178 0.273412 0.063 Uiso 1 1 calc R U . . .
C48 C 0.5124(5) 0.4687(4) 0.3674(3) 0.0609(14) Uani 1 1 d . U . . .
H48A H 0.492840 0.409930 0.411623 0.073 Uiso 1 1 calc R U . . .
H48B H 0.486277 0.530563 0.394381 0.073 Uiso 1 1 calc R U . . .
C49 C 0.6313(5) 0.4568(5) 0.3294(5) 0.099(2) Uani 1 1 d . U . . .
H49A H 0.656829 0.400162 0.297283 0.149 Uiso 1 1 calc R U . . .
H49B H 0.663197 0.443265 0.374106 0.149 Uiso 1 1 calc R U . . .
H49C H 0.651574 0.519313 0.291941 0.149 Uiso 1 1 calc R U . . .
O15 O 0.7353(3) 0.5759(3) 0.6047(2) 0.0606(9) Uani 1 1 d . . . . .
H15 H 0.676032 0.556927 0.631445 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8027(6) 0.5019(5) 0.5536(4) 0.0855(19) Uani 1 1 d . U . . .
H50A H 0.847955 0.536228 0.500299 0.103 Uiso 1 1 calc R U . . .
H50B H 0.758340 0.464193 0.539963 0.103 Uiso 1 1 calc R U . . .
C51 C 0.8701(7) 0.4311(7) 0.5972(6) 0.130(3) Uani 1 1 d . U . . .
H51A H 0.907991 0.469048 0.616289 0.196 Uiso 1 1 calc R U . . .
H51B H 0.921847 0.386489 0.558754 0.196 Uiso 1 1 calc R U . . .
H51C H 0.825788 0.390274 0.645707 0.196 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O12 2.317(3) . ?
Eu1 O11 2.336(3) . ?
Eu1 O5 2.356(2) . ?
Eu1 O2 2.345(2) . ?
Eu1 O1 2.350(3) . ?
Eu1 O10 2.465(3) . ?
Eu1 N3 2.532(3) . ?
Eu1 O6 2.610(2) . ?
Eu1 C7 3.191(4) . ?
Eu1 Eu2 3.6506(11) . ?
Eu2 O8 2.325(2) . ?
Eu2 O7 2.344(3) . ?
Eu2 O9 2.378(3) . ?
Eu2 O2 2.381(2) . ?
Eu2 O5 2.413(2) . ?
Eu2 O4 2.470(2) . ?
Eu2 O10 2.538(2) . ?
Eu2 N6 2.610(3) . ?
Eu2 O3 2.596(2) . ?
Eu2 C22 3.275(3) . ?
O1 C7 1.303(4) . ?
O2 C14 1.319(4) . ?
O3 C13 1.377(4) . ?
O3 C15 1.441(4) . ?
O4 C22 1.248(4) . ?
O5 C29 1.335(4) . ?
O6 C28 1.392(4) . ?
O6 C30 1.434(4) . ?
O7 C32 1.251(4) . ?
O8 C34 1.260(5) . ?
O9 C37 1.250(5) . ?
O10 C39 1.278(4) . ?
O11 C42 1.276(5) . ?
O12 C44 1.255(5) . ?
N1 C1 1.362(5) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C7 1.311(4) . ?
N2 N3 1.410(4) . ?
N3 C8 1.291(4) . ?
N4 C16 1.366(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C22 1.357(4) . ?
N5 N6 1.387(4) . ?
N5 H5 0.893(10) . ?
N6 C23 1.270(4) . ?
C1 C6 1.409(5) . ?
C1 C2 1.406(5) . ?
C2 C3 1.371(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.477(5) . ?
C8 C9 1.440(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C9 C14 1.412(5) . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(5) . ?
C16 C21 1.421(5) . ?
C17 C18 1.366(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.466(5) . ?
C23 C24 1.449(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(5) . ?
C24 C29 1.415(5) . ?
C25 C26 1.371(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.498(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.399(6) . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.514(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.510(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.403(6) . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.519(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.510(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.373(6) . ?
C43 C44 1.395(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.517(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O13 C46 1.390(6) . ?
O13 H13 0.8400 . ?
C46 C47 1.420(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O14 C48 1.420(5) . ?
O14 H14 0.8400 . ?
C48 C49 1.498(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O15 C50 1.430(7) . ?
O15 H15 0.8400 . ?
C50 C51 1.459(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Eu1 O11 72.10(10) . . ?
O12 Eu1 O5 140.98(9) . . ?
O11 Eu1 O5 140.21(9) . . ?
O12 Eu1 O2 75.93(9) . . ?
O11 Eu1 O2 148.02(9) . . ?
O5 Eu1 O2 69.16(8) . . ?
O12 Eu1 O1 123.39(10) . . ?
O11 Eu1 O1 80.01(10) . . ?
O5 Eu1 O1 89.69(8) . . ?
O2 Eu1 O1 119.68(8) . . ?
O12 Eu1 O10 84.88(10) . . ?
O11 Eu1 O10 103.78(9) . . ?
O5 Eu1 O10 68.44(8) . . ?
O2 Eu1 O10 72.06(8) . . ?
O1 Eu1 O10 150.44(8) . . ?
O12 Eu1 N3 76.64(10) . . ?
O11 Eu1 N3 103.86(10) . . ?
O5 Eu1 N3 105.53(9) . . ?
O2 Eu1 N3 69.04(9) . . ?
O1 Eu1 N3 63.53(9) . . ?
O10 Eu1 N3 139.87(9) . . ?
O12 Eu1 O6 141.22(9) . . ?
O11 Eu1 O6 76.61(8) . . ?
O5 Eu1 O6 63.70(7) . . ?
O2 Eu1 O6 131.56(8) . . ?
O1 Eu1 O6 71.43(8) . . ?
O10 Eu1 O6 80.86(9) . . ?
N3 Eu1 O6 133.89(9) . . ?
O12 Eu1 C7 104.75(10) . . ?
O11 Eu1 C7 80.76(10) . . ?
O5 Eu1 C7 102.53(9) . . ?
O2 Eu1 C7 108.70(9) . . ?
O1 Eu1 C7 20.93(8) . . ?
O10 Eu1 C7 170.30(8) . . ?
N3 Eu1 C7 44.34(9) . . ?
O6 Eu1 C7 92.03(9) . . ?
O12 Eu1 Eu2 100.53(8) . . ?
O11 Eu1 Eu2 147.69(8) . . ?
O5 Eu1 Eu2 40.63(6) . . ?
O2 Eu1 Eu2 39.79(6) . . ?
O1 Eu1 Eu2 126.58(6) . . ?
O10 Eu1 Eu2 43.92(6) . . ?
N3 Eu1 Eu2 104.83(7) . . ?
O6 Eu1 Eu2 93.75(6) . . ?
C7 Eu1 Eu2 130.92(6) . . ?
O8 Eu2 O7 74.16(9) . . ?
O8 Eu2 O9 79.19(9) . . ?
O7 Eu2 O9 72.74(10) . . ?
O8 Eu2 O2 141.71(8) . . ?
O7 Eu2 O2 143.99(8) . . ?
O9 Eu2 O2 110.25(9) . . ?
O8 Eu2 O5 78.98(9) . . ?
O7 Eu2 O5 137.49(8) . . ?
O9 Eu2 O5 133.20(9) . . ?
O2 Eu2 O5 67.64(8) . . ?
O8 Eu2 O4 128.63(8) . . ?
O7 Eu2 O4 70.17(9) . . ?
O9 Eu2 O4 121.76(9) . . ?
O2 Eu2 O4 79.20(8) . . ?
O5 Eu2 O4 104.17(8) . . ?
O8 Eu2 O10 79.81(8) . . ?
O7 Eu2 O10 137.13(9) . . ?
O9 Eu2 O10 69.30(9) . . ?
O2 Eu2 O10 70.18(8) . . ?
O5 Eu2 O10 66.39(8) . . ?
O4 Eu2 O10 149.31(8) . . ?
O8 Eu2 N6 75.51(9) . . ?
O7 Eu2 N6 76.57(9) . . ?
O9 Eu2 N6 144.45(9) . . ?
O2 Eu2 N6 105.09(9) . . ?
O5 Eu2 N6 65.07(8) . . ?
O4 Eu2 N6 61.23(8) . . ?
O10 Eu2 N6 128.62(8) . . ?
O8 Eu2 O3 146.39(8) . . ?
O7 Eu2 O3 87.63(9) . . ?
O9 Eu2 O3 68.39(9) . . ?
O2 Eu2 O3 62.60(8) . . ?
O5 Eu2 O3 130.23(8) . . ?
O4 Eu2 O3 66.82(8) . . ?
O10 Eu2 O3 96.23(8) . . ?
N6 Eu2 O3 128.04(8) . . ?
O8 Eu2 C22 109.45(9) . . ?
O7 Eu2 C22 60.46(9) . . ?
O9 Eu2 C22 126.30(9) . . ?
O2 Eu2 C22 94.73(9) . . ?
O5 Eu2 C22 99.96(8) . . ?
O4 Eu2 C22 19.31(8) . . ?
O10 Eu2 C22 162.38(8) . . ?
N6 Eu2 C22 44.94(8) . . ?
O3 Eu2 C22 84.14(9) . . ?
O8 Eu2 Eu1 102.69(7) . . ?
O7 Eu2 Eu1 176.53(6) . . ?
O9 Eu2 Eu1 108.30(7) . . ?
O2 Eu2 Eu1 39.07(6) . . ?
O5 Eu2 Eu1 39.48(5) . . ?
O4 Eu2 Eu1 111.41(6) . . ?
O10 Eu2 Eu1 42.35(6) . . ?
N6 Eu2 Eu1 101.36(7) . . ?
O3 Eu2 Eu1 95.83(6) . . ?
C22 Eu2 Eu1 120.04(6) . . ?
C7 O1 Eu1 118.9(2) . . ?
C14 O2 Eu1 131.0(2) . . ?
C14 O2 Eu2 124.6(2) . . ?
Eu1 O2 Eu2 101.14(8) . . ?
C13 O3 C15 117.7(3) . . ?
C13 O3 Eu2 117.1(2) . . ?
C15 O3 Eu2 121.1(2) . . ?
C22 O4 Eu2 119.8(2) . . ?
C29 O5 Eu1 124.63(19) . . ?
C29 O5 Eu2 124.68(19) . . ?
Eu1 O5 Eu2 99.88(8) . . ?
C28 O6 C30 116.6(3) . . ?
C28 O6 Eu1 116.07(19) . . ?
C30 O6 Eu1 125.4(2) . . ?
C32 O7 Eu2 134.6(2) . . ?
C34 O8 Eu2 135.3(2) . . ?
C37 O9 Eu2 134.0(3) . . ?
C39 O10 Eu1 137.2(2) . . ?
C39 O10 Eu2 127.7(2) . . ?
Eu1 O10 Eu2 93.73(8) . . ?
C42 O11 Eu1 136.8(3) . . ?
C44 O12 Eu1 137.5(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 N3 111.1(3) . . ?
C8 N3 N2 113.8(3) . . ?
C8 N3 Eu1 128.9(2) . . ?
N2 N3 Eu1 115.32(19) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 N5 N6 116.4(3) . . ?
C22 N5 H5 124(2) . . ?
N6 N5 H5 119(2) . . ?
C23 N6 N5 117.3(3) . . ?
C23 N6 Eu2 129.9(2) . . ?
N5 N6 Eu2 112.12(19) . . ?
N1 C1 C6 122.7(3) . . ?
N1 C1 C2 119.6(4) . . ?
C6 C1 C2 117.7(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 120.1(3) . . ?
C1 C6 C7 119.4(3) . . ?
O1 C7 N2 124.9(3) . . ?
O1 C7 C6 118.0(3) . . ?
N2 C7 C6 117.1(3) . . ?
O1 C7 Eu1 40.13(16) . . ?
N2 C7 Eu1 86.9(2) . . ?
C6 C7 Eu1 151.3(2) . . ?
N3 C8 C9 125.2(3) . . ?
N3 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C10 C9 C14 119.3(3) . . ?
C10 C9 C8 118.3(3) . . ?
C14 C9 C8 122.3(3) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 O3 124.8(3) . . ?
C12 C13 C14 121.8(3) . . ?
O3 C13 C14 113.4(3) . . ?
O2 C14 C9 123.6(3) . . ?
O2 C14 C13 118.5(3) . . ?
C9 C14 C13 117.9(3) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 119.8(3) . . ?
N4 C16 C21 123.0(3) . . ?
C17 C16 C21 117.2(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.4(4) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.5(3) . . ?
C20 C21 C22 120.0(3) . . ?
C16 C21 C22 120.5(3) . . ?
O4 C22 N5 119.4(3) . . ?
O4 C22 C21 123.3(3) . . ?
N5 C22 C21 117.4(3) . . ?
O4 C22 Eu2 40.88(16) . . ?
N5 C22 Eu2 82.85(19) . . ?
C21 C22 Eu2 152.8(2) . . ?
N6 C23 C24 123.1(3) . . ?
N6 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C29 119.3(3) . . ?
C25 C24 C23 119.1(3) . . ?
C29 C24 C23 121.5(3) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 O6 124.3(3) . . ?
C27 C28 C29 121.8(3) . . ?
O6 C28 C29 113.9(3) . . ?
O5 C29 C28 119.7(3) . . ?
O5 C29 C24 122.0(3) . . ?
C28 C29 C24 118.3(3) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 124.6(4) . . ?
O7 C32 C31 115.6(4) . . ?
C33 C32 C31 119.8(4) . . ?
C34 C33 C32 125.5(4) . . ?
C34 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
O8 C34 C33 124.8(4) . . ?
O8 C34 C35 115.3(4) . . ?
C33 C34 C35 119.9(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 C38 124.4(4) . . ?
O9 C37 C36 116.7(4) . . ?
C38 C37 C36 118.9(4) . . ?
C39 C38 C37 125.2(4) . . ?
C39 C38 H38 117.4 . . ?
C37 C38 H38 117.4 . . ?
O10 C39 C38 125.1(4) . . ?
O10 C39 C40 115.6(4) . . ?
C38 C39 C40 119.3(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 124.2(4) . . ?
O11 C42 C41 115.5(4) . . ?
C43 C42 C41 120.3(4) . . ?
C42 C43 C44 124.5(4) . . ?
C42 C43 H43 117.7 . . ?
C44 C43 H43 117.7 . . ?
O12 C44 C43 124.2(4) . . ?
O12 C44 C45 116.3(5) . . ?
C43 C44 C45 119.5(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O13 H13 109.5 . . ?
O13 C46 C47 110.7(5) . . ?
O13 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
O13 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O14 H14 109.5 . . ?
O14 C48 C49 112.2(5) . . ?
O14 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
O14 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O15 H15 109.5 . . ?
O15 C50 C51 110.7(6) . . ?
O15 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
O15 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 -176.9(3) . . . . ?
C7 N2 N3 Eu1 17.5(3) . . . . ?
C22 N5 N6 C23 -165.9(3) . . . . ?
C22 N5 N6 Eu2 22.5(3) . . . . ?
N1 C1 C2 C3 -176.9(4) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
N1 C1 C6 C5 176.8(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
N1 C1 C6 C7 -1.4(5) . . . . ?
C2 C1 C6 C7 -179.0(3) . . . . ?
Eu1 O1 C7 N2 -21.9(4) . . . . ?
Eu1 O1 C7 C6 155.7(2) . . . . ?
N3 N2 C7 O1 1.4(5) . . . . ?
N3 N2 C7 C6 -176.2(3) . . . . ?
N3 N2 C7 Eu1 -12.5(2) . . . . ?
C5 C6 C7 O1 129.7(4) . . . . ?
C1 C6 C7 O1 -52.1(4) . . . . ?
C5 C6 C7 N2 -52.5(5) . . . . ?
C1 C6 C7 N2 125.7(4) . . . . ?
C5 C6 C7 Eu1 163.2(3) . . . . ?
C1 C6 C7 Eu1 -18.6(6) . . . . ?
N2 N3 C8 C9 178.6(3) . . . . ?
Eu1 N3 C8 C9 -18.2(5) . . . . ?
N3 C8 C9 C10 171.4(4) . . . . ?
N3 C8 C9 C14 -11.8(6) . . . . ?
C14 C9 C10 C11 -0.1(6) . . . . ?
C8 C9 C10 C11 176.8(4) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 O3 179.2(4) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C15 O3 C13 C12 8.5(5) . . . . ?
Eu2 O3 C13 C12 166.1(3) . . . . ?
C15 O3 C13 C14 -173.2(3) . . . . ?
Eu2 O3 C13 C14 -15.6(4) . . . . ?
Eu1 O2 C14 C9 41.7(5) . . . . ?
Eu2 O2 C14 C9 -162.6(3) . . . . ?
Eu1 O2 C14 C13 -140.4(3) . . . . ?
Eu2 O2 C14 C13 15.3(4) . . . . ?
C10 C9 C14 O2 179.1(3) . . . . ?
C8 C9 C14 O2 2.3(6) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C8 C9 C14 C13 -175.5(3) . . . . ?
C12 C13 C14 O2 -179.7(3) . . . . ?
O3 C13 C14 O2 1.9(5) . . . . ?
C12 C13 C14 C9 -1.8(5) . . . . ?
O3 C13 C14 C9 179.8(3) . . . . ?
N4 C16 C17 C18 -178.3(4) . . . . ?
C21 C16 C17 C18 3.5(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 -1.5(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C16 3.0(6) . . . . ?
C19 C20 C21 C22 -178.4(4) . . . . ?
N4 C16 C21 C20 177.1(4) . . . . ?
C17 C16 C21 C20 -4.7(5) . . . . ?
N4 C16 C21 C22 -1.5(5) . . . . ?
C17 C16 C21 C22 176.6(3) . . . . ?
Eu2 O4 C22 N5 -29.8(4) . . . . ?
Eu2 O4 C22 C21 150.2(3) . . . . ?
N6 N5 C22 O4 2.6(5) . . . . ?
N6 N5 C22 C21 -177.4(3) . . . . ?
N6 N5 C22 Eu2 -16.5(3) . . . . ?
C20 C21 C22 O4 -156.1(3) . . . . ?
C16 C21 C22 O4 22.6(5) . . . . ?
C20 C21 C22 N5 24.0(5) . . . . ?
C16 C21 C22 N5 -157.4(3) . . . . ?
C20 C21 C22 Eu2 -110.7(5) . . . . ?
C16 C21 C22 Eu2 68.0(6) . . . . ?
N5 N6 C23 C24 175.9(3) . . . . ?
Eu2 N6 C23 C24 -14.2(5) . . . . ?
N6 C23 C24 C25 163.2(3) . . . . ?
N6 C23 C24 C29 -20.3(5) . . . . ?
C29 C24 C25 C26 1.1(5) . . . . ?
C23 C24 C25 C26 177.8(3) . . . . ?
C24 C25 C26 C27 -1.4(6) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C26 C27 C28 O6 -179.1(3) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C30 O6 C28 C27 3.3(5) . . . . ?
Eu1 O6 C28 C27 168.2(3) . . . . ?
C30 O6 C28 C29 -176.4(3) . . . . ?
Eu1 O6 C28 C29 -11.5(4) . . . . ?
Eu1 O5 C29 C28 10.8(4) . . . . ?
Eu2 O5 C29 C28 -126.2(3) . . . . ?
Eu1 O5 C29 C24 -166.2(2) . . . . ?
Eu2 O5 C29 C24 56.8(4) . . . . ?
C27 C28 C29 O5 -177.9(3) . . . . ?
O6 C28 C29 O5 1.8(4) . . . . ?
C27 C28 C29 C24 -0.8(5) . . . . ?
O6 C28 C29 C24 178.9(3) . . . . ?
C25 C24 C29 O5 177.0(3) . . . . ?
C23 C24 C29 O5 0.4(5) . . . . ?
C25 C24 C29 C28 -0.1(5) . . . . ?
C23 C24 C29 C28 -176.6(3) . . . . ?
Eu2 O7 C32 C33 -13.5(6) . . . . ?
Eu2 O7 C32 C31 166.6(3) . . . . ?
O7 C32 C33 C34 3.3(7) . . . . ?
C31 C32 C33 C34 -176.8(4) . . . . ?
Eu2 O8 C34 C33 -2.2(6) . . . . ?
Eu2 O8 C34 C35 177.3(3) . . . . ?
C32 C33 C34 O8 4.5(7) . . . . ?
C32 C33 C34 C35 -174.9(4) . . . . ?
Eu2 O9 C37 C38 25.5(6) . . . . ?
Eu2 O9 C37 C36 -155.7(3) . . . . ?
O9 C37 C38 C39 8.5(7) . . . . ?
C36 C37 C38 C39 -170.2(4) . . . . ?
Eu1 O10 C39 C38 170.6(3) . . . . ?
Eu2 O10 C39 C38 -26.4(5) . . . . ?
Eu1 O10 C39 C40 -8.4(5) . . . . ?
Eu2 O10 C39 C40 154.6(3) . . . . ?
C37 C38 C39 O10 -5.6(6) . . . . ?
C37 C38 C39 C40 173.5(4) . . . . ?
Eu1 O11 C42 C43 0.7(7) . . . . ?
Eu1 O11 C42 C41 -178.0(3) . . . . ?
O11 C42 C43 C44 0.5(8) . . . . ?
C41 C42 C43 C44 179.1(5) . . . . ?
Eu1 O12 C44 C43 -11.0(7) . . . . ?
Eu1 O12 C44 C45 167.6(3) . . . . ?
C42 C43 C44 O12 4.3(8) . . . . ?
C42 C43 C44 C45 -174.3(5) . . . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1942028'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin University
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C51 H66 Ho2 N6 O15'
_chemical_formula_weight         1332.95

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'
Ho Ho -0.2175 4.6783 '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                   13.588(3)
_cell_length_b                   13.622(3)
_cell_length_c                   17.212(3)
_cell_angle_alpha                76.83(3)
_cell_angle_beta                 68.94(3)
_cell_angle_gamma                77.97(3)
_cell_volume                     2866.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8872
_cell_measurement_theta_min      1.7082
_cell_measurement_theta_max      27.9024

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.807
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34518
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13584
_reflns_number_gt                11375
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0408P)²+1.5812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13584
_refine_ls_number_parameters     684
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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
Ho1 Ho 0.73876(2) 0.75569(2) 1.07387(2) 0.02243(5) Uani 1 1 d . . . . .
Ho2 Ho 0.77480(2) 0.86621(2) 0.85689(2) 0.02181(5) Uani 1 1 d . . . . .
O1 O 0.5930(2) 0.79820(17) 1.18791(15) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.71469(19) 0.72589(17) 0.95576(15) 0.0238(5) Uani 1 1 d . . . . .
O3 O 0.8146(2) 0.69757(19) 0.80142(16) 0.0296(6) Uani 1 1 d . . . . .
O4 O 0.63358(19) 0.83668(18) 0.81383(16) 0.0253(5) Uani 1 1 d . . . . .
O5 O 0.69002(18) 0.90522(16) 0.99450(15) 0.0208(5) Uani 1 1 d . . . . .
O6 O 0.7612(2) 0.91955(18) 1.11361(16) 0.0268(6) Uani 1 1 d . . . . .
O7 O 0.7972(2) 0.9432(2) 0.71912(16) 0.0367(7) Uani 1 1 d . . . . .
O8 O 0.8377(2) 1.01360(19) 0.84481(17) 0.0297(6) Uani 1 1 d . . . . .
O9 O 0.9535(2) 0.8276(2) 0.7758(2) 0.0431(7) Uani 1 1 d . . . . .
O10 O 0.8871(2) 0.8077(2) 0.95087(19) 0.0344(6) Uani 1 1 d . . . . .
O11 O 0.8083(2) 0.6981(2) 1.1816(2) 0.0400(7) Uani 1 1 d . . . . .
O12 O 0.8276(2) 0.5964(2) 1.0562(2) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.6221(3) 0.7425(3) 1.3525(2) 0.0442(9) Uani 1 1 d . . . . .
H1A H 0.651603 0.744277 1.389912 0.053 Uiso 1 1 calc R U . . .
H1B H 0.661786 0.740164 1.299548 0.053 Uiso 1 1 calc R U . . .
N2 N 0.5211(2) 0.6533(2) 1.19970(18) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.5924(2) 0.6519(2) 1.11706(18) 0.0232(6) Uani 1 1 d . . . . .
N4 N 0.5387(3) 0.7200(2) 0.7588(2) 0.0366(8) Uani 1 1 d . . . . .
H4A H 0.524494 0.663490 0.751118 0.044 Uiso 1 1 calc R U . . .
H4B H 0.572301 0.717662 0.794491 0.044 Uiso 1 1 calc R U . . .
N5 N 0.5584(2) 1.0002(2) 0.81499(19) 0.0231(6) Uani 1 1 d D . . . .
H5 H 0.504(2) 1.049(2) 0.812(2) 0.028 Uiso 1 1 d D U . . .
N6 N 0.6110(2) 1.0023(2) 0.86985(18) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.5153(4) 0.7433(3) 1.3763(2) 0.0314(9) Uani 1 1 d . . . . .
C2 C 0.4514(4) 0.7470(3) 1.4604(3) 0.0424(11) Uani 1 1 d . . . . .
H2 H 0.483225 0.751272 1.500244 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3443(5) 0.7446(3) 1.4864(3) 0.0541(14) Uani 1 1 d . . . . .
H3 H 0.303046 0.748165 1.543669 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2944(4) 0.7371(4) 1.4306(3) 0.0506(12) Uani 1 1 d . . . . .
H4 H 0.220070 0.734351 1.449150 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3567(4) 0.7337(3) 1.3465(3) 0.0381(10) Uani 1 1 d . . . . .
H5A H 0.323892 0.729146 1.307338 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4645(3) 0.7367(3) 1.3189(2) 0.0290(8) Uani 1 1 d . . . . .
C7 C 0.5302(3) 0.7303(2) 1.2299(2) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.5826(3) 0.5821(3) 1.0821(2) 0.0273(8) Uani 1 1 d . . . . .
H8 H 0.531628 0.537555 1.114509 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6446(3) 0.5669(3) 0.9959(2) 0.0260(8) Uani 1 1 d . . . . .
C10 C 0.6383(4) 0.4785(3) 0.9701(3) 0.0371(9) Uani 1 1 d . . . . .
H10 H 0.596553 0.429544 1.009601 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6911(4) 0.4616(3) 0.8890(3) 0.0426(11) Uani 1 1 d . . . . .
H11 H 0.687091 0.400525 0.873183 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7510(3) 0.5338(3) 0.8292(3) 0.0376(10) Uani 1 1 d . . . . .
H12 H 0.786685 0.522775 0.772633 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7573(3) 0.6213(3) 0.8537(2) 0.0284(8) Uani 1 1 d . . . . .
C14 C 0.7059(3) 0.6399(3) 0.9374(2) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.8591(4) 0.6911(3) 0.7133(3) 0.0452(11) Uani 1 1 d . . . . .
H15A H 0.910993 0.629328 0.705330 0.068 Uiso 1 1 calc R U . . .
H15B H 0.894649 0.750949 0.682528 0.068 Uiso 1 1 calc R U . . .
H15C H 0.802197 0.688783 0.691646 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5083(3) 0.8118(3) 0.7152(2) 0.0266(8) Uani 1 1 d . . . . .
C17 C 0.4543(3) 0.8148(3) 0.6580(2) 0.0331(9) Uani 1 1 d . . . . .
H17 H 0.438987 0.752888 0.651267 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4235(3) 0.9042(3) 0.6120(3) 0.0363(9) Uani 1 1 d . . . . .
H18 H 0.386765 0.903383 0.574524 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4455(3) 0.9964(3) 0.6196(3) 0.0373(10) Uani 1 1 d . . . . .
H19 H 0.426844 1.058242 0.585946 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4947(3) 0.9959(3) 0.6767(2) 0.0302(8) Uani 1 1 d . . . . .
H20 H 0.508884 1.058605 0.682837 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5247(3) 0.9061(3) 0.7261(2) 0.0242(7) Uani 1 1 d . . . . .
C22 C 0.5756(3) 0.9110(2) 0.7872(2) 0.0228(7) Uani 1 1 d . . . . .
C23 C 0.5789(3) 1.0761(2) 0.9118(2) 0.0218(7) Uani 1 1 d . . . . .
H23 H 0.524691 1.127943 0.900565 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6219(3) 1.0837(2) 0.9756(2) 0.0215(7) Uani 1 1 d . . . . .
C25 C 0.6044(3) 1.1772(3) 1.0027(2) 0.0267(8) Uani 1 1 d . . . . .
H25 H 0.566672 1.234759 0.977562 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6408(3) 1.1872(3) 1.0651(2) 0.0295(8) Uani 1 1 d . . . . .
H26 H 0.629636 1.251540 1.081917 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6944(3) 1.1021(3) 1.1037(2) 0.0262(8) Uani 1 1 d . . . . .
H27 H 0.719651 1.108359 1.146924 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7105(3) 1.0092(2) 1.0787(2) 0.0213(7) Uani 1 1 d . . . . .
C29 C 0.6755(3) 0.9971(2) 1.0145(2) 0.0200(7) Uani 1 1 d . . . . .
C30 C 0.7934(4) 0.9255(3) 1.1831(3) 0.0350(9) Uani 1 1 d . . . . .
H30A H 0.846988 0.971783 1.163796 0.052 Uiso 1 1 calc R U . . .
H30B H 0.823773 0.857623 1.204895 0.052 Uiso 1 1 calc R U . . .
H30C H 0.731393 0.951129 1.227909 0.052 Uiso 1 1 calc R U . . .
C31 C 0.8578(4) 1.0266(4) 0.5805(3) 0.0570(14) Uani 1 1 d . . . . .
H31A H 0.903739 0.966020 0.559559 0.086 Uiso 1 1 calc R U . . .
H31B H 0.891300 1.087327 0.549019 0.086 Uiso 1 1 calc R U . . .
H31C H 0.788643 1.032266 0.572879 0.086 Uiso 1 1 calc R U . . .
C32 C 0.8420(3) 1.0178(3) 0.6728(3) 0.0373(9) Uani 1 1 d . . . . .
C33 C 0.8742(4) 1.0895(3) 0.7013(3) 0.0444(11) Uani 1 1 d . . . . .
H33 H 0.902573 1.145478 0.660780 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8681(3) 1.0858(3) 0.7847(3) 0.0351(9) Uani 1 1 d . . . . .
C35 C 0.8977(4) 1.1723(4) 0.8093(3) 0.0561(14) Uani 1 1 d . . . . .
H35A H 0.839457 1.195610 0.857554 0.084 Uiso 1 1 calc R U . . .
H35B H 0.910482 1.228620 0.761531 0.084 Uiso 1 1 calc R U . . .
H35C H 0.962487 1.148811 0.824815 0.084 Uiso 1 1 calc R U . . .
C36 C 1.1351(4) 0.8366(6) 0.7000(4) 0.081(2) Uani 1 1 d . . . . .
H36A H 1.153273 0.769426 0.682964 0.122 Uiso 1 1 calc R U . . .
H36B H 1.196547 0.853721 0.708704 0.122 Uiso 1 1 calc R U . . .
H36C H 1.115947 0.887747 0.655684 0.122 Uiso 1 1 calc R U . . .
C37 C 1.0413(3) 0.8349(3) 0.7818(3) 0.0438(11) Uani 1 1 d . . . . .
C38 C 1.0567(3) 0.8383(3) 0.8575(3) 0.0402(10) Uani 1 1 d . . . . .
H38 H 1.123503 0.853322 0.854136 0.048 Uiso 1 1 calc R U . . .
C39 C 0.9806(3) 0.8212(3) 0.9373(3) 0.0331(9) Uani 1 1 d . . . . .
C40 C 1.0146(4) 0.8161(4) 1.0125(3) 0.0569(14) Uani 1 1 d . . . . .
H40A H 0.978204 0.875343 1.040059 0.085 Uiso 1 1 calc R U . . .
H40B H 1.091830 0.815937 0.993855 0.085 Uiso 1 1 calc R U . . .
H40C H 0.996018 0.753634 1.052600 0.085 Uiso 1 1 calc R U . . .
C41 C 0.8892(5) 0.6163(4) 1.2848(4) 0.0688(17) Uani 1 1 d . . . . .
H41A H 0.925198 0.675240 1.275566 0.103 Uiso 1 1 calc R U . . .
H41B H 0.935963 0.553613 1.296488 0.103 Uiso 1 1 calc R U . . .
H41C H 0.823225 0.620608 1.332990 0.103 Uiso 1 1 calc R U . . .
C42 C 0.8630(4) 0.6152(3) 1.2063(3) 0.0445(11) Uani 1 1 d . . . . .
C43 C 0.8926(4) 0.5295(4) 1.1689(3) 0.0542(13) Uani 1 1 d . . . . .
H43 H 0.930068 0.471249 1.193536 0.065 Uiso 1 1 calc R U . . .
C44 C 0.8710(4) 0.5235(3) 1.0978(3) 0.0490(12) Uani 1 1 d . . . . .
C45 C 0.8992(5) 0.4234(4) 1.0658(4) 0.0739(18) Uani 1 1 d . . . . .
H45A H 0.844408 0.379744 1.099456 0.111 Uiso 1 1 calc R U . . .
H45B H 0.968265 0.389582 1.070833 0.111 Uiso 1 1 calc R U . . .
H45C H 0.903118 0.435927 1.006504 0.111 Uiso 1 1 calc R U . . .
O13 O 0.7009(4) 0.7498(3) 0.4917(3) 0.0737(12) Uani 1 1 d . . . . .
H13 H 0.748633 0.699781 0.480896 0.111 Uiso 1 1 calc R U . . .
C46 C 0.7440(5) 0.8283(5) 0.5030(4) 0.0674(16) Uani 1 1 d . U . . .
H46A H 0.690318 0.890055 0.508651 0.081 Uiso 1 1 calc R U . . .
H46B H 0.762180 0.807791 0.555791 0.081 Uiso 1 1 calc R U . . .
C47 C 0.8332(9) 0.8501(9) 0.4367(7) 0.186(5) Uani 1 1 d . U . . .
H47A H 0.894253 0.800348 0.443451 0.279 Uiso 1 1 calc R U . . .
H47B H 0.846627 0.918600 0.434994 0.279 Uiso 1 1 calc R U . . .
H47C H 0.822711 0.846934 0.383896 0.279 Uiso 1 1 calc R U . . .
O14 O 0.4565(3) 0.4765(2) 0.31019(18) 0.0400(7) Uani 1 1 d . . . . .
H14 H 0.465223 0.532082 0.276960 0.060 Uiso 1 1 calc R U . . .
C48 C 0.5012(4) 0.4711(4) 0.3742(3) 0.0541(13) Uani 1 1 d . U . . .
H48A H 0.480509 0.411266 0.418307 0.065 Uiso 1 1 calc R U . . .
H48B H 0.472041 0.532806 0.400912 0.065 Uiso 1 1 calc R U . . .
C49 C 0.6212(5) 0.4628(5) 0.3395(4) 0.083(2) Uani 1 1 d . U . . .
H49A H 0.650459 0.400931 0.314235 0.124 Uiso 1 1 calc R U . . .
H49B H 0.649060 0.459567 0.385392 0.124 Uiso 1 1 calc R U . . .
H49C H 0.641980 0.522427 0.296432 0.124 Uiso 1 1 calc R U . . .
O15 O 0.7421(3) 0.5776(3) 0.6030(2) 0.0596(9) Uani 1 1 d . . . . .
H15 H 0.682801 0.557333 0.629657 0.089 Uiso 1 1 calc R U . . .
C50 C 0.8114(6) 0.5028(5) 0.5539(4) 0.0776(18) Uani 1 1 d . U . . .
H50A H 0.859258 0.537528 0.501140 0.093 Uiso 1 1 calc R U . . .
H50B H 0.768032 0.465418 0.538178 0.093 Uiso 1 1 calc R U . . .
C51 C 0.8745(6) 0.4312(6) 0.5990(5) 0.107(3) Uani 1 1 d . U . . .
H51A H 0.913266 0.468231 0.618523 0.160 Uiso 1 1 calc R U . . .
H51B H 0.925398 0.385894 0.561393 0.160 Uiso 1 1 calc R U . . .
H51C H 0.827803 0.390878 0.647657 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O12 2.281(3) . ?
Ho1 O11 2.287(3) . ?
Ho1 O5 2.296(2) . ?
Ho1 O2 2.305(2) . ?
Ho1 O1 2.315(3) . ?
Ho1 O10 2.427(3) . ?
Ho1 N3 2.478(3) . ?
Ho1 O6 2.583(2) . ?
Ho1 Ho2 3.5896(11) . ?
Ho2 O8 2.281(3) . ?
Ho2 O7 2.301(3) . ?
Ho2 O2 2.321(2) . ?
Ho2 O9 2.343(3) . ?
Ho2 O5 2.362(2) . ?
Ho2 O4 2.423(2) . ?
Ho2 O10 2.502(3) . ?
Ho2 N6 2.560(3) . ?
Ho2 O3 2.567(3) . ?
O1 C7 1.298(4) . ?
O2 C14 1.319(4) . ?
O3 C13 1.380(4) . ?
O3 C15 1.434(5) . ?
O4 C22 1.253(4) . ?
O5 C29 1.330(4) . ?
O6 C28 1.393(4) . ?
O6 C30 1.436(4) . ?
O7 C32 1.257(5) . ?
O8 C34 1.268(5) . ?
O9 C37 1.260(5) . ?
O10 C39 1.253(5) . ?
O11 C42 1.291(5) . ?
O12 C44 1.258(5) . ?
N1 C1 1.357(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C7 1.316(4) . ?
N2 N3 1.406(4) . ?
N3 C8 1.287(4) . ?
N4 C16 1.370(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C22 1.351(4) . ?
N5 N6 1.381(4) . ?
N5 H5 0.894(10) . ?
N6 C23 1.282(4) . ?
C1 C2 1.402(6) . ?
C1 C6 1.420(5) . ?
C2 C3 1.365(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.483(5) . ?
C8 C9 1.456(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(5) . ?
C9 C14 1.408(5) . ?
C10 C11 1.369(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.413(5) . ?
C16 C21 1.413(5) . ?
C17 C18 1.368(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.470(5) . ?
C23 C24 1.447(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(5) . ?
C24 C29 1.414(5) . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.504(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.392(6) . ?
C33 C34 1.398(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.510(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.522(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.404(7) . ?
C38 C39 1.394(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.507(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.520(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.377(7) . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.510(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O13 C46 1.402(7) . ?
O13 H13 0.8400 . ?
C46 C47 1.364(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O14 C48 1.420(5) . ?
O14 H14 0.8400 . ?
C48 C49 1.511(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O15 C50 1.435(7) . ?
O15 H15 0.8400 . ?
C50 C51 1.440(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Ho1 O11 73.34(11) . . ?
O12 Ho1 O5 139.43(10) . . ?
O11 Ho1 O5 140.41(9) . . ?
O12 Ho1 O2 75.30(10) . . ?
O11 Ho1 O2 148.62(9) . . ?
O5 Ho1 O2 68.83(8) . . ?
O12 Ho1 O1 126.57(10) . . ?
O11 Ho1 O1 79.20(10) . . ?
O5 Ho1 O1 88.65(9) . . ?
O2 Ho1 O1 120.18(9) . . ?
O12 Ho1 O10 83.10(11) . . ?
O11 Ho1 O10 105.32(10) . . ?
O5 Ho1 O10 68.19(9) . . ?
O2 Ho1 O10 71.42(9) . . ?
O1 Ho1 O10 149.10(9) . . ?
O12 Ho1 N3 77.18(11) . . ?
O11 Ho1 N3 101.67(10) . . ?
O5 Ho1 N3 106.79(9) . . ?
O2 Ho1 N3 70.25(9) . . ?
O1 Ho1 N3 64.62(9) . . ?
O10 Ho1 N3 140.17(9) . . ?
O12 Ho1 O6 139.59(9) . . ?
O11 Ho1 O6 75.79(9) . . ?
O5 Ho1 O6 64.63(8) . . ?
O2 Ho1 O6 131.88(8) . . ?
O1 Ho1 O6 70.84(9) . . ?
O10 Ho1 O6 80.56(9) . . ?
N3 Ho1 O6 134.93(9) . . ?
O12 Ho1 Ho2 99.26(9) . . ?
O11 Ho1 Ho2 149.37(8) . . ?
O5 Ho1 Ho2 40.26(6) . . ?
O2 Ho1 Ho2 39.27(6) . . ?
O1 Ho1 Ho2 125.35(6) . . ?
O10 Ho1 Ho2 44.08(7) . . ?
N3 Ho1 Ho2 105.59(7) . . ?
O6 Ho1 Ho2 94.18(6) . . ?
O8 Ho2 O7 75.82(10) . . ?
O8 Ho2 O2 141.09(9) . . ?
O7 Ho2 O2 143.01(9) . . ?
O8 Ho2 O9 79.13(10) . . ?
O7 Ho2 O9 71.36(11) . . ?
O2 Ho2 O9 110.81(10) . . ?
O8 Ho2 O5 78.50(9) . . ?
O7 Ho2 O5 139.11(9) . . ?
O2 Ho2 O5 67.48(8) . . ?
O9 Ho2 O5 133.34(10) . . ?
O8 Ho2 O4 130.28(9) . . ?
O7 Ho2 O4 70.06(10) . . ?
O2 Ho2 O4 78.53(9) . . ?
O9 Ho2 O4 120.40(10) . . ?
O5 Ho2 O4 105.28(9) . . ?
O8 Ho2 O10 79.65(9) . . ?
O7 Ho2 O10 137.30(10) . . ?
O2 Ho2 O10 69.82(9) . . ?
O9 Ho2 O10 70.05(10) . . ?
O5 Ho2 O10 65.97(9) . . ?
O4 Ho2 O10 148.16(9) . . ?
O8 Ho2 N6 75.94(9) . . ?
O7 Ho2 N6 76.83(10) . . ?
O2 Ho2 N6 105.41(9) . . ?
O9 Ho2 N6 143.42(10) . . ?
O5 Ho2 N6 66.34(9) . . ?
O4 Ho2 N6 62.00(9) . . ?
O10 Ho2 N6 129.60(9) . . ?
O8 Ho2 O3 144.99(9) . . ?
O7 Ho2 O3 85.73(10) . . ?
O2 Ho2 O3 63.74(8) . . ?
O9 Ho2 O3 66.76(10) . . ?
O5 Ho2 O3 131.19(8) . . ?
O4 Ho2 O3 66.73(9) . . ?
O10 Ho2 O3 95.29(9) . . ?
N6 Ho2 O3 128.73(9) . . ?
O8 Ho2 Ho1 102.18(7) . . ?
O7 Ho2 Ho1 177.78(7) . . ?
O2 Ho2 Ho1 38.95(6) . . ?
O9 Ho2 Ho1 109.33(8) . . ?
O5 Ho2 Ho1 38.93(5) . . ?
O4 Ho2 Ho1 110.96(6) . . ?
O10 Ho2 Ho1 42.44(7) . . ?
N6 Ho2 Ho1 101.83(7) . . ?
O3 Ho2 Ho1 96.48(6) . . ?
C7 O1 Ho1 118.1(2) . . ?
C14 O2 Ho1 129.7(2) . . ?
C14 O2 Ho2 124.8(2) . . ?
Ho1 O2 Ho2 101.78(9) . . ?
C13 O3 C15 117.1(3) . . ?
C13 O3 Ho2 116.1(2) . . ?
C15 O3 Ho2 122.7(2) . . ?
C22 O4 Ho2 119.6(2) . . ?
C29 O5 Ho1 124.7(2) . . ?
C29 O5 Ho2 124.8(2) . . ?
Ho1 O5 Ho2 100.81(9) . . ?
C28 O6 C30 116.5(3) . . ?
C28 O6 Ho1 114.80(19) . . ?
C30 O6 Ho1 126.4(2) . . ?
C32 O7 Ho2 133.6(3) . . ?
C34 O8 Ho2 134.3(3) . . ?
C37 O9 Ho2 134.4(3) . . ?
C39 O10 Ho1 136.1(3) . . ?
C39 O10 Ho2 129.2(3) . . ?
Ho1 O10 Ho2 93.48(9) . . ?
C42 O11 Ho1 135.9(3) . . ?
C44 O12 Ho1 136.9(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 N3 110.7(3) . . ?
C8 N3 N2 113.6(3) . . ?
C8 N3 Ho1 129.4(3) . . ?
N2 N3 Ho1 115.5(2) . . ?
C16 N4 H4A 120.0 . . ?
C16 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 N5 N6 115.6(3) . . ?
C22 N5 H5 124(3) . . ?
N6 N5 H5 118(3) . . ?
C23 N6 N5 117.1(3) . . ?
C23 N6 Ho2 129.8(2) . . ?
N5 N6 Ho2 112.6(2) . . ?
N1 C1 C2 120.4(4) . . ?
N1 C1 C6 122.1(4) . . ?
C2 C1 C6 117.4(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 C7 121.0(4) . . ?
C1 C6 C7 118.8(4) . . ?
O1 C7 N2 124.8(3) . . ?
O1 C7 C6 119.1(3) . . ?
N2 C7 C6 116.2(3) . . ?
N3 C8 C9 124.2(3) . . ?
N3 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C10 C9 C14 119.5(4) . . ?
C10 C9 C8 118.2(3) . . ?
C14 C9 C8 122.2(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 O3 124.7(4) . . ?
C12 C13 C14 122.1(4) . . ?
O3 C13 C14 113.2(3) . . ?
O2 C14 C9 123.6(3) . . ?
O2 C14 C13 118.6(3) . . ?
C9 C14 C13 117.8(3) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 119.5(3) . . ?
N4 C16 C21 123.4(3) . . ?
C17 C16 C21 117.0(3) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.5(4) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C22 119.5(3) . . ?
C16 C21 C22 120.9(3) . . ?
O4 C22 N5 119.5(3) . . ?
O4 C22 C21 122.9(3) . . ?
N5 C22 C21 117.6(3) . . ?
N6 C23 C24 122.7(3) . . ?
N6 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C29 119.5(3) . . ?
C25 C24 C23 119.2(3) . . ?
C29 C24 C23 121.2(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 O6 124.4(3) . . ?
C27 C28 C29 121.8(3) . . ?
O6 C28 C29 113.8(3) . . ?
O5 C29 C28 119.4(3) . . ?
O5 C29 C24 122.5(3) . . ?
C28 C29 C24 118.1(3) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 125.0(4) . . ?
O7 C32 C31 114.4(4) . . ?
C33 C32 C31 120.5(4) . . ?
C32 C33 C34 125.2(4) . . ?
C32 C33 H33 117.4 . . ?
C34 C33 H33 117.4 . . ?
O8 C34 C33 124.9(4) . . ?
O8 C34 C35 114.7(4) . . ?
C33 C34 C35 120.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 C38 124.6(4) . . ?
O9 C37 C36 115.3(5) . . ?
C38 C37 C36 120.0(4) . . ?
C39 C38 C37 124.4(4) . . ?
C39 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
O10 C39 C38 124.8(4) . . ?
O10 C39 C40 117.8(4) . . ?
C38 C39 C40 117.4(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 124.6(4) . . ?
O11 C42 C41 114.4(4) . . ?
C43 C42 C41 121.0(4) . . ?
C42 C43 C44 123.8(4) . . ?
C42 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
O12 C44 C43 124.6(4) . . ?
O12 C44 C45 115.7(5) . . ?
C43 C44 C45 119.7(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O13 H13 109.5 . . ?
C47 C46 O13 111.1(7) . . ?
C47 C46 H46A 109.4 . . ?
O13 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
O13 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O14 H14 109.5 . . ?
O14 C48 C49 111.9(5) . . ?
O14 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
O14 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O15 H15 109.5 . . ?
O15 C50 C51 112.2(6) . . ?
O15 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
O15 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 -175.8(3) . . . . ?
C7 N2 N3 Ho1 16.6(3) . . . . ?
C22 N5 N6 C23 -164.8(3) . . . . ?
C22 N5 N6 Ho2 22.3(3) . . . . ?
N1 C1 C2 C3 -177.9(4) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
N1 C1 C6 C5 177.4(4) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
N1 C1 C6 C7 -1.0(5) . . . . ?
C2 C1 C6 C7 -178.7(3) . . . . ?
Ho1 O1 C7 N2 -22.7(4) . . . . ?
Ho1 O1 C7 C6 156.1(2) . . . . ?
N3 N2 C7 O1 2.8(5) . . . . ?
N3 N2 C7 C6 -176.0(3) . . . . ?
C5 C6 C7 O1 128.9(4) . . . . ?
C1 C6 C7 O1 -52.7(5) . . . . ?
C5 C6 C7 N2 -52.2(5) . . . . ?
C1 C6 C7 N2 126.2(4) . . . . ?
N2 N3 C8 C9 177.9(3) . . . . ?
Ho1 N3 C8 C9 -16.6(5) . . . . ?
N3 C8 C9 C10 170.0(4) . . . . ?
N3 C8 C9 C14 -13.1(6) . . . . ?
C14 C9 C10 C11 0.4(6) . . . . ?
C8 C9 C10 C11 177.3(4) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C12 C13 O3 179.1(4) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C15 O3 C13 C12 8.4(6) . . . . ?
Ho2 O3 C13 C12 166.3(3) . . . . ?
C15 O3 C13 C14 -172.9(3) . . . . ?
Ho2 O3 C13 C14 -15.0(4) . . . . ?
Ho1 O2 C14 C9 42.8(5) . . . . ?
Ho2 O2 C14 C9 -162.8(3) . . . . ?
Ho1 O2 C14 C13 -139.6(3) . . . . ?
Ho2 O2 C14 C13 14.7(4) . . . . ?
C10 C9 C14 O2 178.7(4) . . . . ?
C8 C9 C14 O2 1.9(6) . . . . ?
C10 C9 C14 C13 1.2(6) . . . . ?
C8 C9 C14 C13 -175.7(3) . . . . ?
C12 C13 C14 O2 -179.3(4) . . . . ?
O3 C13 C14 O2 2.0(5) . . . . ?
C12 C13 C14 C9 -1.6(6) . . . . ?
O3 C13 C14 C9 179.6(3) . . . . ?
N4 C16 C17 C18 -179.1(4) . . . . ?
C21 C16 C17 C18 3.1(6) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C20 -2.7(7) . . . . ?
C18 C19 C20 C21 1.0(6) . . . . ?
C19 C20 C21 C16 2.7(6) . . . . ?
C19 C20 C21 C22 -179.0(4) . . . . ?
N4 C16 C21 C20 177.7(4) . . . . ?
C17 C16 C21 C20 -4.6(5) . . . . ?
N4 C16 C21 C22 -0.6(6) . . . . ?
C17 C16 C21 C22 177.1(3) . . . . ?
Ho2 O4 C22 N5 -28.7(4) . . . . ?
Ho2 O4 C22 C21 151.1(3) . . . . ?
N6 N5 C22 O4 2.1(5) . . . . ?
N6 N5 C22 C21 -177.7(3) . . . . ?
C20 C21 C22 O4 -156.9(4) . . . . ?
C16 C21 C22 O4 21.4(5) . . . . ?
C20 C21 C22 N5 22.9(5) . . . . ?
C16 C21 C22 N5 -158.8(3) . . . . ?
N5 N6 C23 C24 175.6(3) . . . . ?
Ho2 N6 C23 C24 -12.9(5) . . . . ?
N6 C23 C24 C25 163.4(3) . . . . ?
N6 C23 C24 C29 -20.5(5) . . . . ?
C29 C24 C25 C26 1.7(6) . . . . ?
C23 C24 C25 C26 177.9(3) . . . . ?
C24 C25 C26 C27 -1.4(6) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 O6 -179.0(3) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C30 O6 C28 C27 3.2(5) . . . . ?
Ho1 O6 C28 C27 166.9(3) . . . . ?
C30 O6 C28 C29 -176.4(3) . . . . ?
Ho1 O6 C28 C29 -12.7(4) . . . . ?
Ho1 O5 C29 C28 12.9(4) . . . . ?
Ho2 O5 C29 C28 -126.5(3) . . . . ?
Ho1 O5 C29 C24 -164.6(2) . . . . ?
Ho2 O5 C29 C24 56.0(4) . . . . ?
C27 C28 C29 O5 -177.9(3) . . . . ?
O6 C28 C29 O5 1.7(4) . . . . ?
C27 C28 C29 C24 -0.3(5) . . . . ?
O6 C28 C29 C24 179.3(3) . . . . ?
C25 C24 C29 O5 176.7(3) . . . . ?
C23 C24 C29 O5 0.6(5) . . . . ?
C25 C24 C29 C28 -0.9(5) . . . . ?
C23 C24 C29 C28 -176.9(3) . . . . ?
Ho2 O7 C32 C33 -14.1(7) . . . . ?
Ho2 O7 C32 C31 167.0(3) . . . . ?
O7 C32 C33 C34 4.5(8) . . . . ?
C31 C32 C33 C34 -176.7(5) . . . . ?
Ho2 O8 C34 C33 -2.9(7) . . . . ?
Ho2 O8 C34 C35 176.5(3) . . . . ?
C32 C33 C34 O8 4.0(8) . . . . ?
C32 C33 C34 C35 -175.3(4) . . . . ?
Ho2 O9 C37 C38 23.1(7) . . . . ?
Ho2 O9 C37 C36 -158.8(4) . . . . ?
O9 C37 C38 C39 8.5(7) . . . . ?
C36 C37 C38 C39 -169.5(5) . . . . ?
Ho1 O10 C39 C38 170.5(3) . . . . ?
Ho2 O10 C39 C38 -25.5(6) . . . . ?
Ho1 O10 C39 C40 -7.9(6) . . . . ?
Ho2 O10 C39 C40 156.1(3) . . . . ?
C37 C38 C39 O10 -5.2(7) . . . . ?
C37 C38 C39 C40 173.2(4) . . . . ?
Ho1 O11 C42 C43 -2.7(8) . . . . ?
Ho1 O11 C42 C41 -179.8(3) . . . . ?
O11 C42 C43 C44 2.9(9) . . . . ?
C41 C42 C43 C44 179.8(5) . . . . ?
Ho1 O12 C44 C43 -12.4(8) . . . . ?
Ho1 O12 C44 C45 166.9(4) . . . . ?
C42 C43 C44 O12 4.3(9) . . . . ?
C42 C43 C44 C45 -175.1(5) . . . . ?

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
_geom_hbond_publ_flag
O15 H15 O14 0.84 1.90 2.736(5) 175.1 2_666 yes
O14 H14 N2 0.84 1.97 2.790(4) 166.2 1_554 yes
O13 H13 O15 0.84 2.35 2.768(6) 111.2 . yes
C30 H30B O11 0.98 2.36 3.067(5) 128.3 . yes
C23 H23 O1 0.95 2.50 3.348(4) 148.1 2_677 yes
C15 H15B O9 0.98 2.52 3.025(6) 112.1 . yes
N5 H5 O1 0.894(10) 2.219(17) 3.071(4) 159(3) 2_677 yes
N4 H4A O14 0.88 2.31 3.147(4) 159.0 2_666 yes
N4 H4B O4 0.88 2.11 2.739(4) 128.1 . yes
N1 H1B O11 0.88 2.36 3.200(5) 160.2 . yes
N1 H1B O1 0.88 2.34 2.908(4) 122.2 . yes
N1 H1A O13 0.88 2.11 2.983(5) 172.1 1_556 yes

_refine_diff_density_max         1.741
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_R20190520E1
_database_code_depnum_ccdc_archive 'CCDC 1961704'
loop_
_audit_author_name
_audit_author_address
'Li Ling'
;Tianjin University
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-01-28 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         ?
_chemical_formula_sum            'C60 H54 Dy2 N6 O12'
_chemical_formula_weight         1376.09

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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.959(4)
_cell_length_b                   20.834(4)
_cell_length_c                   15.622(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.06(3)
_cell_angle_gamma                90
_cell_volume                     5677(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    12038
_cell_measurement_theta_min      1.5226
_cell_measurement_theta_max      27.9024

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.680
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            44791
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10015
_reflns_number_gt                8345
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0703P)²+15.8422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10015
_refine_ls_number_parameters     726
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.065
_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
Dy1 Dy 0.20053(2) 0.48491(2) -0.04053(2) 0.03213(12) Uani 1 1 d . . . . .
Dy2 Dy 0.23504(2) 0.44441(2) 0.19729(2) 0.03229(12) Uani 1 1 d . . . . .
O1 O 0.1094(3) 0.4133(2) -0.1469(3) 0.0348(12) Uani 1 1 d . . . . .
O2 O 0.1560(3) 0.5071(2) 0.0781(3) 0.0312(11) Uani 1 1 d . . . . .
O3 O 0.2226(3) 0.5651(2) 0.2360(3) 0.0384(12) Uani 1 1 d . . . . .
O4 O 0.1454(3) 0.4495(2) 0.2632(3) 0.0321(11) Uani 1 1 d . . . . .
O5 O 0.2073(3) 0.3973(2) 0.0537(3) 0.0347(12) Uani 1 1 d . . . . .
O6 O 0.2641(3) 0.3789(3) -0.0710(4) 0.0443(13) Uani 1 1 d . . . . .
O7 O 0.1748(3) 0.5249(3) -0.1887(4) 0.0429(13) Uani 1 1 d . . . . .
O8 O 0.2125(3) 0.5935(2) -0.0241(3) 0.0379(12) Uani 1 1 d . . . . .
O9 O 0.3101(3) 0.4933(3) 0.1219(4) 0.0453(14) Uani 1 1 d . . . . .
O10 O 0.3175(4) 0.5037(3) -0.0530(4) 0.0542(16) Uani 1 1 d . . . . .
O11 O 0.3129(3) 0.4567(3) 0.3527(4) 0.0501(15) Uani 1 1 d . . . . .
O12 O 0.3270(3) 0.3660(3) 0.2358(4) 0.0464(14) Uani 1 1 d . . . . .
N1 N 0.0802(4) 0.2947(3) -0.2172(5) 0.0452(17) Uani 1 1 d . . . . .
H1A H 0.074972 0.252228 -0.220740 0.054 Uiso 1 1 d R U . . .
H1B H 0.085807 0.307812 -0.160689 0.054 Uiso 1 1 d R U . . .
N2 N 0.0099(4) 0.4815(3) -0.1810(4) 0.0297(13) Uani 1 1 d . . . . .
H2 H -0.036282 0.494630 -0.217401 0.036 Uiso 1 1 calc R U . . .
N3 N 0.0549(4) 0.5146(3) -0.1012(4) 0.0293(13) Uani 1 1 d . . . . .
N4 N 0.1983(5) 0.4646(4) 0.4586(5) 0.056(2) Uani 1 1 d . . . . .
H4A H 0.202097 0.497999 0.495626 0.068 Uiso 1 1 d R U . . .
H4B H 0.199540 0.478247 0.405226 0.068 Uiso 1 1 d R U . . .
N5 N 0.1232(4) 0.3402(3) 0.2478(4) 0.0379(15) Uani 1 1 d . . . . .
N6 N 0.1599(4) 0.3444(3) 0.1849(4) 0.0347(14) Uani 1 1 d . . . . .
C1 C 0.0170(4) 0.3226(3) -0.2813(5) 0.0343(17) Uani 1 1 d . . . . .
C2 C -0.0322(5) 0.2850(4) -0.3572(5) 0.0375(18) Uani 1 1 d . . . . .
H2A H -0.020201 0.241057 -0.360477 0.045 Uiso 1 1 calc R U . . .
C3 C -0.0959(5) 0.3101(4) -0.4254(6) 0.044(2) Uani 1 1 d . . . . .
H3 H -0.126964 0.283620 -0.475555 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1160(5) 0.3742(4) -0.4222(5) 0.0405(18) Uani 1 1 d . . . . .
H4 H -0.160513 0.391579 -0.469676 0.049 Uiso 1 1 calc R U . . .
C5 C -0.0702(5) 0.4121(4) -0.3490(5) 0.0391(18) Uani 1 1 d . . . . .
H5A H -0.083655 0.455763 -0.346683 0.047 Uiso 1 1 calc R U . . .
C6 C -0.0048(4) 0.3877(3) -0.2785(5) 0.0316(16) Uani 1 1 d . . . . .
C7 C 0.0417(4) 0.4277(3) -0.1995(5) 0.0307(16) Uani 1 1 d . . . . .
C8 C 0.0213(4) 0.5559(3) -0.0706(5) 0.0312(16) Uani 1 1 d . . . . .
H8 H -0.030904 0.565806 -0.106623 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0604(4) 0.5885(3) 0.0179(5) 0.0330(16) Uani 1 1 d . . . . .
C10 C 0.0285(5) 0.6463(3) 0.0349(5) 0.0367(17) Uani 1 1 d . . . . .
H10 H -0.017268 0.662951 -0.011242 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0634(5) 0.6784(4) 0.1181(5) 0.0375(18) Uani 1 1 d . . . . .
H11 H 0.042793 0.717975 0.127742 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1283(5) 0.6535(4) 0.1879(5) 0.0403(19) Uani 1 1 d . . . . .
H12 H 0.151914 0.675621 0.245320 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1588(4) 0.5954(3) 0.1726(5) 0.0287(15) Uani 1 1 d . . . . .
C14 C 0.1246(4) 0.5631(3) 0.0877(5) 0.0293(16) Uani 1 1 d . . . . .
C15 C 0.2647(5) 0.5991(4) 0.3208(6) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.282044 0.640414 0.306143 0.077 Uiso 1 1 calc R U . . .
H15B H 0.309172 0.573591 0.359472 0.077 Uiso 1 1 calc R U . . .
H15C H 0.231475 0.606564 0.354682 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1291(5) 0.4322(4) 0.4415(6) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.0991(6) 0.4297(4) 0.5111(7) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.123559 0.454006 0.566309 0.070 Uiso 1 1 calc R U . . .
C18 C 0.0372(6) 0.3942(4) 0.5024(8) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.019081 0.393171 0.551058 0.078 Uiso 1 1 calc R U . . .
C19 C -0.0001(6) 0.3588(4) 0.4206(7) 0.061(3) Uani 1 1 d . . . . .
H19 H -0.043429 0.333209 0.414071 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0258(5) 0.3610(4) 0.3504(6) 0.048(2) Uani 1 1 d . . . . .
H20 H -0.000725 0.337772 0.294603 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0908(5) 0.3970(3) 0.3593(5) 0.0375(18) Uani 1 1 d . . . . .
C22 C 0.1211(4) 0.3956(3) 0.2851(5) 0.0339(17) Uani 1 1 d . . . . .
C23 C 0.1600(4) 0.2917(3) 0.1421(5) 0.0363(17) Uani 1 1 d . . . . .
H23 H 0.136141 0.255387 0.156021 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1936(4) 0.2838(4) 0.0745(5) 0.0379(18) Uani 1 1 d . . . . .
C25 C 0.2035(5) 0.2208(4) 0.0460(6) 0.0436(19) Uani 1 1 d . . . . .
H25 H 0.186815 0.185079 0.070912 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2366(5) 0.2106(4) -0.0169(6) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.245110 0.168021 -0.032495 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2575(5) 0.2621(4) -0.0574(6) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.279426 0.254793 -0.101825 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2468(4) 0.3238(3) -0.0340(5) 0.0360(17) Uani 1 1 d . . . . .
C29 C 0.2162(4) 0.3362(3) 0.0327(5) 0.0334(16) Uani 1 1 d . . . . .
C30 C 0.2828(8) 0.3709(5) -0.1521(8) 0.082(4) Uani 1 1 d . . . . .
H30A H 0.327632 0.342822 -0.136364 0.124 Uiso 1 1 calc R U . . .
H30B H 0.294285 0.412829 -0.171987 0.124 Uiso 1 1 calc R U . . .
H30C H 0.239126 0.351545 -0.202784 0.124 Uiso 1 1 calc R U . . .
C31 C 0.1843(6) 0.5786(5) -0.3160(6) 0.062(3) Uani 1 1 d . . . . .
H31A H 0.222957 0.549788 -0.322227 0.093 Uiso 1 1 calc R U . . .
H31B H 0.192675 0.622256 -0.333420 0.093 Uiso 1 1 calc R U . . .
H31C H 0.133068 0.563970 -0.357068 0.093 Uiso 1 1 calc R U . . .
C32 C 0.1910(5) 0.5781(4) -0.2164(5) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.2176(5) 0.6336(4) -0.1627(6) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.229338 0.670174 -0.190992 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2275(4) 0.6377(4) -0.0693(5) 0.0373(18) Uani 1 1 d . . . . .
C35 C 0.2600(4) 0.6984(4) -0.0133(6) 0.0399(18) Uani 1 1 d . . . . .
C36 C 0.2577(6) 0.7044(4) 0.0717(7) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.235752 0.670674 0.094101 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2862(7) 0.7582(5) 0.1276(8) 0.072(3) Uani 1 1 d . . . . .
H37 H 0.283496 0.761564 0.186919 0.086 Uiso 1 1 calc R U . . .
C38 C 0.3183(6) 0.8063(5) 0.0946(7) 0.069(3) Uani 1 1 d . . . . .
H38 H 0.336522 0.844062 0.130749 0.083 Uiso 1 1 calc R U . . .
C39 C 0.3246(6) 0.8008(5) 0.0110(7) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.349072 0.833619 -0.009513 0.089 Uiso 1 1 calc R U . . .
C40 C 0.2947(5) 0.7466(4) -0.0447(6) 0.056(2) Uani 1 1 d . . . . .
H40 H 0.298074 0.742891 -0.103566 0.067 Uiso 1 1 calc R U . . .
C41 C 0.4220(6) 0.5208(6) 0.2514(7) 0.072(3) Uani 1 1 d . . . . .
H41A H 0.397303 0.551478 0.278501 0.108 Uiso 1 1 calc R U . . .
H41B H 0.474289 0.535195 0.263790 0.108 Uiso 1 1 calc R U . . .
H41C H 0.423694 0.478433 0.279384 0.108 Uiso 1 1 calc R U . . .
C42 C 0.3759(5) 0.5167(4) 0.1458(7) 0.052(2) Uani 1 1 d . . . . .
C43 C 0.4110(5) 0.5397(5) 0.0889(7) 0.058(3) Uani 1 1 d . . . . .
H43 H 0.458442 0.561662 0.117170 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3798(6) 0.5322(4) -0.0092(7) 0.053(2) Uani 1 1 d . . . . .
C45 C 0.4222(6) 0.5571(5) -0.0666(7) 0.062(3) Uani 1 1 d . . . . .
C46 C 0.4874(7) 0.5964(7) -0.0294(9) 0.095(5) Uani 1 1 d . . . . .
H46 H 0.508454 0.606985 0.034868 0.114 Uiso 1 1 calc R U . . .
C47 C 0.5203(9) 0.6193(8) -0.0879(11) 0.124(6) Uani 1 1 d . . . . .
H47 H 0.565017 0.645226 -0.063680 0.149 Uiso 1 1 calc R U . . .
C48 C 0.4873(9) 0.6044(8) -0.1844(10) 0.107(5) Uani 1 1 d . . . . .
H48 H 0.509173 0.621701 -0.224670 0.128 Uiso 1 1 calc R U . . .
C49 C 0.4250(7) 0.5656(6) -0.2194(9) 0.084(4) Uani 1 1 d . . . . .
H49 H 0.404081 0.554552 -0.283550 0.100 Uiso 1 1 calc R U . . .
C50 C 0.3929(6) 0.5427(5) -0.1610(7) 0.061(3) Uani 1 1 d . . . . .
H50 H 0.348940 0.516010 -0.185851 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3994(7) 0.4540(7) 0.5094(7) 0.092(4) Uani 1 1 d . . . . .
H51A H 0.413247 0.499070 0.506943 0.138 Uiso 1 1 calc R U . . .
H51B H 0.444834 0.429804 0.548738 0.138 Uiso 1 1 calc R U . . .
H51C H 0.360071 0.451154 0.535375 0.138 Uiso 1 1 calc R U . . .
C52 C 0.3686(5) 0.4264(5) 0.4129(6) 0.057(2) Uani 1 1 d . . . . .
C53 C 0.4021(6) 0.3712(5) 0.3963(6) 0.061(3) Uani 1 1 d . . . . .
H53 H 0.442222 0.351398 0.446924 0.073 Uiso 1 1 calc R U . . .
C54 C 0.3796(5) 0.3440(4) 0.3093(6) 0.047(2) Uani 1 1 d . . . . .
C55 C 0.4188(7) 0.2845(5) 0.2944(8) 0.076(3) Uani 1 1 d . U . . .
C56 C 0.4806(7) 0.2561(6) 0.3638(9) 0.088(3) Uani 1 1 d . U . . .
H56 H 0.497145 0.272310 0.425463 0.106 Uiso 1 1 calc R U . . .
C57 C 0.5187(8) 0.2053(7) 0.3464(10) 0.107(4) Uani 1 1 d . U . . .
H57 H 0.560525 0.186451 0.396055 0.128 Uiso 1 1 calc R U . . .
C58 C 0.4976(9) 0.1814(7) 0.2586(11) 0.122(4) Uani 1 1 d . U . . .
H58 H 0.525989 0.148112 0.245375 0.146 Uiso 1 1 calc R U . . .
C59 C 0.4323(9) 0.2077(7) 0.1885(11) 0.122(4) Uani 1 1 d . U . . .
H59 H 0.413996 0.189707 0.127812 0.146 Uiso 1 1 calc R U . . .
C60 C 0.3940(8) 0.2596(6) 0.2062(9) 0.096(3) Uani 1 1 d . U . . .
H60 H 0.350954 0.277816 0.157472 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O8 2.278(5) . ?
Dy1 O5 2.318(5) . ?
Dy1 O7 2.326(5) . ?
Dy1 O10 2.334(6) . ?
Dy1 O2 2.365(5) . ?
Dy1 O1 2.393(5) . ?
Dy1 O9 2.580(6) . ?
Dy1 N3 2.618(6) . ?
Dy1 O6 2.646(5) . ?
Dy2 O2 2.287(5) . ?
Dy2 O12 2.291(5) . ?
Dy2 O4 2.308(5) . ?
Dy2 O11 2.309(5) . ?
Dy2 O5 2.312(5) . ?
Dy2 O9 2.401(5) . ?
Dy2 N6 2.488(6) . ?
Dy2 O3 2.619(5) . ?
O1 C7 1.259(9) . ?
O2 C14 1.344(8) . ?
O3 C13 1.380(9) . ?
O3 C15 1.437(9) . ?
O4 C22 1.309(8) . ?
O5 C29 1.341(8) . ?
O6 C28 1.380(9) . ?
O6 C30 1.455(10) . ?
O7 C32 1.271(9) . ?
O8 C34 1.258(9) . ?
O9 C42 1.252(10) . ?
O10 C44 1.258(11) . ?
O11 C52 1.273(11) . ?
O12 C54 1.275(9) . ?
N1 C1 1.356(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C7 1.356(9) . ?
N2 N3 1.387(8) . ?
N2 H2 0.8800 . ?
N3 C8 1.270(9) . ?
N4 C16 1.404(11) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 C22 1.300(9) . ?
N5 N6 1.413(8) . ?
N6 C23 1.285(9) . ?
C1 C2 1.422(10) . ?
C1 C6 1.423(10) . ?
C2 C3 1.364(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.464(10) . ?
C8 C9 1.457(10) . ?
C8 H8 0.9500 . ?
C9 C14 1.383(10) . ?
C9 C10 1.418(10) . ?
C10 C11 1.379(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.409(11) . ?
C16 C17 1.411(12) . ?
C17 C18 1.349(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.483(10) . ?
C23 C24 1.441(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(10) . ?
C24 C29 1.421(10) . ?
C25 C26 1.374(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.511(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.401(11) . ?
C33 C34 1.398(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.523(11) . ?
C35 C36 1.351(12) . ?
C35 C40 1.391(11) . ?
C36 C37 1.395(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.361(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.538(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.387(12) . ?
C43 C44 1.419(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.510(13) . ?
C45 C50 1.390(14) . ?
C45 C46 1.406(14) . ?
C46 C47 1.377(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.422(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.357(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.366(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.501(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.387(14) . ?
C53 C54 1.377(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.509(14) . ?
C55 C60 1.371(16) . ?
C55 C56 1.380(15) . ?
C56 C57 1.368(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.363(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Dy1 O5 137.12(17) . . ?
O8 Dy1 O7 74.27(19) . . ?
O5 Dy1 O7 148.51(18) . . ?
O8 Dy1 O10 77.7(2) . . ?
O5 Dy1 O10 111.5(2) . . ?
O7 Dy1 O10 72.1(2) . . ?
O8 Dy1 O2 76.61(16) . . ?
O5 Dy1 O2 66.66(16) . . ?
O7 Dy1 O2 135.28(19) . . ?
O10 Dy1 O2 132.5(2) . . ?
O8 Dy1 O1 135.29(18) . . ?
O5 Dy1 O1 78.17(17) . . ?
O7 Dy1 O1 73.72(18) . . ?
O10 Dy1 O1 119.9(2) . . ?
O2 Dy1 O1 106.46(17) . . ?
O8 Dy1 O9 79.37(18) . . ?
O5 Dy1 O9 66.76(17) . . ?
O7 Dy1 O9 136.79(18) . . ?
O10 Dy1 O9 69.2(2) . . ?
O2 Dy1 O9 67.23(17) . . ?
O1 Dy1 O9 144.05(17) . . ?
O8 Dy1 N3 81.43(18) . . ?
O5 Dy1 N3 101.79(17) . . ?
O7 Dy1 N3 77.00(19) . . ?
O10 Dy1 N3 146.3(2) . . ?
O2 Dy1 N3 65.65(17) . . ?
O1 Dy1 N3 61.53(17) . . ?
O9 Dy1 N3 131.98(17) . . ?
O8 Dy1 O6 144.73(17) . . ?
O5 Dy1 O6 62.66(16) . . ?
O7 Dy1 O6 93.03(18) . . ?
O10 Dy1 O6 67.10(19) . . ?
O2 Dy1 O6 129.16(16) . . ?
O1 Dy1 O6 67.09(17) . . ?
O9 Dy1 O6 89.16(18) . . ?
N3 Dy1 O6 128.44(17) . . ?
O2 Dy2 O12 144.06(19) . . ?
O2 Dy2 O4 88.53(17) . . ?
O12 Dy2 O4 122.21(19) . . ?
O2 Dy2 O11 137.5(2) . . ?
O12 Dy2 O11 72.3(2) . . ?
O4 Dy2 O11 78.7(2) . . ?
O2 Dy2 O5 68.03(17) . . ?
O12 Dy2 O5 79.18(19) . . ?
O4 Dy2 O5 121.66(18) . . ?
O11 Dy2 O5 151.2(2) . . ?
O2 Dy2 O9 71.59(18) . . ?
O12 Dy2 O9 84.0(2) . . ?
O4 Dy2 O9 151.72(18) . . ?
O11 Dy2 O9 102.2(2) . . ?
O5 Dy2 O9 69.99(19) . . ?
O2 Dy2 N6 104.01(19) . . ?
O12 Dy2 N6 77.1(2) . . ?
O4 Dy2 N6 64.83(18) . . ?
O11 Dy2 N6 106.6(2) . . ?
O5 Dy2 N6 70.30(18) . . ?
O9 Dy2 N6 138.4(2) . . ?
O2 Dy2 O3 63.26(16) . . ?
O12 Dy2 O3 138.79(18) . . ?
O4 Dy2 O3 72.77(16) . . ?
O11 Dy2 O3 74.2(2) . . ?
O5 Dy2 O3 128.71(16) . . ?
O9 Dy2 O3 80.24(18) . . ?
N6 Dy2 O3 136.17(18) . . ?
C7 O1 Dy1 125.4(4) . . ?
C14 O2 Dy2 125.6(4) . . ?
C14 O2 Dy1 124.5(4) . . ?
Dy2 O2 Dy1 101.82(19) . . ?
C13 O3 C15 116.7(6) . . ?
C13 O3 Dy2 114.0(4) . . ?
C15 O3 Dy2 128.2(5) . . ?
C22 O4 Dy2 118.2(4) . . ?
C29 O5 Dy2 129.7(4) . . ?
C29 O5 Dy1 125.0(4) . . ?
Dy2 O5 Dy1 102.50(18) . . ?
C28 O6 C30 116.6(6) . . ?
C28 O6 Dy1 114.8(4) . . ?
C30 O6 Dy1 122.5(5) . . ?
C32 O7 Dy1 131.8(5) . . ?
C34 O8 Dy1 134.3(5) . . ?
C42 O9 Dy2 137.1(6) . . ?
C42 O9 Dy1 130.0(6) . . ?
Dy2 O9 Dy1 92.85(18) . . ?
C44 O10 Dy1 139.0(6) . . ?
C52 O11 Dy2 136.4(6) . . ?
C54 O12 Dy2 137.7(6) . . ?
C1 N1 H1A 109.6 . . ?
C1 N1 H1B 109.1 . . ?
H1A N1 H1B 109.5 . . ?
C7 N2 N3 115.7(6) . . ?
C7 N2 H2 122.1 . . ?
N3 N2 H2 122.1 . . ?
C8 N3 N2 116.9(6) . . ?
C8 N3 Dy1 129.6(5) . . ?
N2 N3 Dy1 113.5(4) . . ?
C16 N4 H4A 109.3 . . ?
C16 N4 H4B 109.9 . . ?
H4A N4 H4B 109.5 . . ?
C22 N5 N6 111.5(6) . . ?
C23 N6 N5 114.3(6) . . ?
C23 N6 Dy2 129.7(5) . . ?
N5 N6 Dy2 114.9(4) . . ?
N1 C1 C2 118.7(7) . . ?
N1 C1 C6 124.7(7) . . ?
C2 C1 C6 116.6(7) . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 C7 121.1(7) . . ?
C1 C6 C7 118.8(7) . . ?
O1 C7 N2 118.8(6) . . ?
O1 C7 C6 122.6(7) . . ?
N2 C7 C6 118.6(7) . . ?
N3 C8 C9 122.0(7) . . ?
N3 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C14 C9 C10 119.1(7) . . ?
C14 C9 C8 122.2(6) . . ?
C10 C9 C8 118.6(7) . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.2(7) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
O3 C13 C14 114.2(6) . . ?
O3 C13 C12 125.3(6) . . ?
C14 C13 C12 120.6(7) . . ?
O2 C14 C9 122.5(6) . . ?
O2 C14 C13 117.5(6) . . ?
C9 C14 C13 120.0(6) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C21 122.2(7) . . ?
N4 C16 C17 120.0(8) . . ?
C21 C16 C17 117.6(9) . . ?
C18 C17 C16 122.7(10) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 119.3(9) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.1(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 121.1(9) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 119.3(7) . . ?
C20 C21 C22 120.4(7) . . ?
C16 C21 C22 120.3(7) . . ?
N5 C22 O4 124.7(7) . . ?
N5 C22 C21 117.2(6) . . ?
O4 C22 C21 118.1(6) . . ?
N6 C23 C24 124.8(7) . . ?
N6 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
C25 C24 C29 117.8(7) . . ?
C25 C24 C23 119.1(7) . . ?
C29 C24 C23 123.1(7) . . ?
C26 C25 C24 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.4(8) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 O6 125.7(7) . . ?
C27 C28 C29 121.1(7) . . ?
O6 C28 C29 113.2(6) . . ?
O5 C29 C28 119.0(6) . . ?
O5 C29 C24 121.9(7) . . ?
C28 C29 C24 119.2(7) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C33 126.5(7) . . ?
O7 C32 C31 114.9(8) . . ?
C33 C32 C31 118.5(7) . . ?
C34 C33 C32 123.0(7) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
O8 C34 C33 124.9(7) . . ?
O8 C34 C35 114.5(7) . . ?
C33 C34 C35 120.6(7) . . ?
C36 C35 C40 118.8(8) . . ?
C36 C35 C34 118.6(7) . . ?
C40 C35 C34 122.5(8) . . ?
C35 C36 C37 122.4(9) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C36 118.2(10) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C37 121.1(9) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.8(9) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 119.6(9) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 C43 128.0(9) . . ?
O9 C42 C41 114.9(8) . . ?
C43 C42 C41 117.1(9) . . ?
C42 C43 C44 123.6(9) . . ?
C42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
O10 C44 C43 122.9(8) . . ?
O10 C44 C45 116.3(9) . . ?
C43 C44 C45 120.7(9) . . ?
C50 C45 C46 119.0(10) . . ?
C50 C45 C44 118.2(9) . . ?
C46 C45 C44 122.8(9) . . ?
C47 C46 C45 118.8(12) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.1(13) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.6(12) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 118.9(13) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C49 C50 C45 122.5(11) . . ?
C49 C50 H50 118.8 . . ?
C45 C50 H50 118.8 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O11 C52 C53 125.6(9) . . ?
O11 C52 C51 115.7(10) . . ?
C53 C52 C51 118.6(9) . . ?
C54 C53 C52 122.6(8) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
O12 C54 C53 124.8(8) . . ?
O12 C54 C55 114.5(8) . . ?
C53 C54 C55 120.6(8) . . ?
C60 C55 C56 118.7(12) . . ?
C60 C55 C54 118.0(10) . . ?
C56 C55 C54 123.3(11) . . ?
C57 C56 C55 121.8(13) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C58 C57 C56 120.8(14) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 117.7(15) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 H58 121.1 . . ?
C60 C59 C58 121.2(15) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C55 C60 C59 119.6(12) . . ?
C55 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 N3 C8 -164.4(6) . . . . ?
C7 N2 N3 Dy1 18.4(7) . . . . ?
C22 N5 N6 C23 -176.4(7) . . . . ?
C22 N5 N6 Dy2 15.0(8) . . . . ?
N1 C1 C2 C3 -178.6(7) . . . . ?
C6 C1 C2 C3 1.7(11) . . . . ?
C1 C2 C3 C4 -1.0(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C4 C5 C6 C1 0.9(11) . . . . ?
C4 C5 C6 C7 -177.8(7) . . . . ?
N1 C1 C6 C5 178.7(7) . . . . ?
C2 C1 C6 C5 -1.6(10) . . . . ?
N1 C1 C6 C7 -2.6(11) . . . . ?
C2 C1 C6 C7 177.1(6) . . . . ?
Dy1 O1 C7 N2 -17.4(8) . . . . ?
Dy1 O1 C7 C6 164.4(5) . . . . ?
N3 N2 C7 O1 -3.2(9) . . . . ?
N3 N2 C7 C6 175.2(5) . . . . ?
C5 C6 C7 O1 -162.8(7) . . . . ?
C1 C6 C7 O1 18.5(10) . . . . ?
C5 C6 C7 N2 18.9(10) . . . . ?
C1 C6 C7 N2 -159.8(6) . . . . ?
N2 N3 C8 C9 173.1(6) . . . . ?
Dy1 N3 C8 C9 -10.3(10) . . . . ?
N3 C8 C9 C14 -22.7(11) . . . . ?
N3 C8 C9 C10 161.4(7) . . . . ?
C14 C9 C10 C11 3.5(11) . . . . ?
C8 C9 C10 C11 179.6(7) . . . . ?
C9 C10 C11 C12 -2.7(11) . . . . ?
C10 C11 C12 C13 0.6(11) . . . . ?
C15 O3 C13 C14 173.9(6) . . . . ?
Dy2 O3 C13 C14 -16.8(7) . . . . ?
C15 O3 C13 C12 -6.0(10) . . . . ?
Dy2 O3 C13 C12 163.4(6) . . . . ?
C11 C12 C13 O3 -179.5(7) . . . . ?
C11 C12 C13 C14 0.6(11) . . . . ?
Dy2 O2 C14 C9 -159.4(5) . . . . ?
Dy1 O2 C14 C9 57.6(9) . . . . ?
Dy2 O2 C14 C13 19.8(8) . . . . ?
Dy1 O2 C14 C13 -123.2(5) . . . . ?
C10 C9 C14 O2 177.0(6) . . . . ?
C8 C9 C14 O2 1.0(11) . . . . ?
C10 C9 C14 C13 -2.2(10) . . . . ?
C8 C9 C14 C13 -178.1(6) . . . . ?
O3 C13 C14 O2 1.1(9) . . . . ?
C12 C13 C14 O2 -179.0(6) . . . . ?
O3 C13 C14 C9 -179.7(6) . . . . ?
C12 C13 C14 C9 0.2(10) . . . . ?
N4 C16 C17 C18 -173.3(9) . . . . ?
C21 C16 C17 C18 1.5(14) . . . . ?
C16 C17 C18 C19 -0.9(15) . . . . ?
C17 C18 C19 C20 -0.7(15) . . . . ?
C18 C19 C20 C21 1.7(14) . . . . ?
C19 C20 C21 C16 -1.0(12) . . . . ?
C19 C20 C21 C22 176.0(8) . . . . ?
N4 C16 C21 C20 174.1(8) . . . . ?
C17 C16 C21 C20 -0.5(12) . . . . ?
N4 C16 C21 C22 -3.0(12) . . . . ?
C17 C16 C21 C22 -177.6(7) . . . . ?
N6 N5 C22 O4 4.0(11) . . . . ?
N6 N5 C22 C21 -174.3(6) . . . . ?
Dy2 O4 C22 N5 -23.1(10) . . . . ?
Dy2 O4 C22 C21 155.2(5) . . . . ?
C20 C21 C22 N5 -41.9(11) . . . . ?
C16 C21 C22 N5 135.2(8) . . . . ?
C20 C21 C22 O4 139.7(7) . . . . ?
C16 C21 C22 O4 -43.2(10) . . . . ?
N5 N6 C23 C24 179.9(7) . . . . ?
Dy2 N6 C23 C24 -13.6(12) . . . . ?
N6 C23 C24 C25 167.6(8) . . . . ?
N6 C23 C24 C29 -13.9(13) . . . . ?
C29 C24 C25 C26 2.7(12) . . . . ?
C23 C24 C25 C26 -178.7(8) . . . . ?
C24 C25 C26 C27 -3.3(14) . . . . ?
C25 C26 C27 C28 1.3(14) . . . . ?
C26 C27 C28 O6 -178.7(8) . . . . ?
C26 C27 C28 C29 1.3(13) . . . . ?
C30 O6 C28 C27 10.9(12) . . . . ?
Dy1 O6 C28 C27 164.2(7) . . . . ?
C30 O6 C28 C29 -169.1(8) . . . . ?
Dy1 O6 C28 C29 -15.9(8) . . . . ?
Dy2 O5 C29 C28 -136.3(6) . . . . ?
Dy1 O5 C29 C28 21.0(9) . . . . ?
Dy2 O5 C29 C24 45.2(10) . . . . ?
Dy1 O5 C29 C24 -157.5(5) . . . . ?
C27 C28 C29 O5 179.5(7) . . . . ?
O6 C28 C29 O5 -0.4(10) . . . . ?
C27 C28 C29 C24 -1.9(12) . . . . ?
O6 C28 C29 C24 178.1(7) . . . . ?
C25 C24 C29 O5 178.4(7) . . . . ?
C23 C24 C29 O5 -0.1(12) . . . . ?
C25 C24 C29 C28 -0.1(11) . . . . ?
C23 C24 C29 C28 -178.6(7) . . . . ?
Dy1 O7 C32 C33 -13.4(13) . . . . ?
Dy1 O7 C32 C31 163.1(6) . . . . ?
O7 C32 C33 C34 -2.1(15) . . . . ?
C31 C32 C33 C34 -178.5(9) . . . . ?
Dy1 O8 C34 C33 21.9(12) . . . . ?
Dy1 O8 C34 C35 -156.9(5) . . . . ?
C32 C33 C34 O8 -1.6(14) . . . . ?
C32 C33 C34 C35 177.2(8) . . . . ?
O8 C34 C35 C36 -11.3(11) . . . . ?
C33 C34 C35 C36 169.8(9) . . . . ?
O8 C34 C35 C40 166.2(8) . . . . ?
C33 C34 C35 C40 -12.7(12) . . . . ?
C40 C35 C36 C37 2.4(15) . . . . ?
C34 C35 C36 C37 179.9(9) . . . . ?
C35 C36 C37 C38 -0.6(17) . . . . ?
C36 C37 C38 C39 -2.1(18) . . . . ?
C37 C38 C39 C40 2.9(17) . . . . ?
C36 C35 C40 C39 -1.6(14) . . . . ?
C34 C35 C40 C39 -179.0(8) . . . . ?
C38 C39 C40 C35 -1.1(16) . . . . ?
Dy2 O9 C42 C43 175.6(7) . . . . ?
Dy1 O9 C42 C43 -6.6(14) . . . . ?
Dy2 O9 C42 C41 -5.4(13) . . . . ?
Dy1 O9 C42 C41 172.4(6) . . . . ?
O9 C42 C43 C44 -8.8(17) . . . . ?
C41 C42 C43 C44 172.2(10) . . . . ?
Dy1 O10 C44 C43 30.5(15) . . . . ?
Dy1 O10 C44 C45 -151.3(7) . . . . ?
C42 C43 C44 O10 -0.3(16) . . . . ?
C42 C43 C44 C45 -178.4(9) . . . . ?
O10 C44 C45 C50 -4.8(14) . . . . ?
C43 C44 C45 C50 173.5(9) . . . . ?
O10 C44 C45 C46 172.1(11) . . . . ?
C43 C44 C45 C46 -9.5(16) . . . . ?
C50 C45 C46 C47 0(2) . . . . ?
C44 C45 C46 C47 -177.0(13) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C48 C49 C50 C45 -0.7(19) . . . . ?
C46 C45 C50 C49 -0.2(17) . . . . ?
C44 C45 C50 C49 176.8(10) . . . . ?
Dy2 O11 C52 C53 2.1(16) . . . . ?
Dy2 O11 C52 C51 -178.1(7) . . . . ?
O11 C52 C53 C54 2.5(17) . . . . ?
C51 C52 C53 C54 -177.4(10) . . . . ?
Dy2 O12 C54 C53 -8.2(14) . . . . ?
Dy2 O12 C54 C55 173.0(6) . . . . ?
C52 C53 C54 O12 0.4(16) . . . . ?
C52 C53 C54 C55 179.0(10) . . . . ?
O12 C54 C55 C60 -1.1(15) . . . . ?
C53 C54 C55 C60 -179.9(11) . . . . ?
O12 C54 C55 C56 175.3(11) . . . . ?
C53 C54 C55 C56 -3.4(17) . . . . ?
C60 C55 C56 C57 2(2) . . . . ?
C54 C55 C56 C57 -174.6(12) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C56 C57 C58 C59 -4(3) . . . . ?
C57 C58 C59 C60 5(3) . . . . ?
C56 C55 C60 C59 -1(2) . . . . ?
C54 C55 C60 C59 175.3(13) . . . . ?
C58 C59 C60 C55 -2(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
_geom_hbond_publ_flag
C30 H30B O10 0.98 2.57 3.113(12) 115.2 . yes
C15 H15B O11 0.98 2.44 3.086(11) 123.2 . yes
C8 H8 O4 0.95 2.58 3.406(9) 146.1 3_565 yes
N4 H4B O11 0.89 2.62 3.208(10) 124.3 . yes
N4 H4B O4 0.89 2.13 2.833(9) 134.9 . yes
N2 H2 O4 0.88 2.23 3.070(8) 158.6 3_565 yes
N1 H1A N5 0.89 2.27 3.035(9) 144.4 4_565 yes

_refine_diff_density_max         1.593
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.142

