# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 1939551'
loop_
_audit_author_name
_audit_author_address
'huanhuan chenhuanhuan' 'Tianjin University'
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;
_audit_creation_date             2019-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H68 Dy2 N2 O13'
_chemical_formula_sum            'C80 H68 Dy2 N2 O13'
_chemical_formula_weight         1590.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   13.547(3)
_cell_length_b                   13.789(3)
_cell_length_c                   19.612(4)
_cell_angle_alpha                80.69(3)
_cell_angle_beta                 83.18(3)
_cell_angle_gamma                68.42(3)
_cell_volume                     3354.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8664
_cell_measurement_theta_min      1.0543
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39047
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.768
_diffrn_reflns_theta_min         1.801
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12204
_reflns_number_total             15684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         15684
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C80-O13 = C80A-O13
 1.45 with sigma of 0.01
 N1-C9 = N1-C9A = N2-C10 = N2-C10A
 1.5 with sigma of 0.01
 C9-C10 = C9-C11 = C9A-C10A = C9A-C11A
 1.54 with sigma of 0.01
 O13-H13
 0.87 with sigma of 0.01
 O13-H13A
 0.87 with sigma of 0.01
 C80-H13
 1.908787 with sigma of 0.02
 Dy2-H13
 2.939632 with sigma of 0.02
 C80A-H13A
 1.908718 with sigma of 0.02
 Dy2-H13A
 2.913791 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C80A)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=FVAR(1)
 Sof(H13A)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(2)
 Sof(H13)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C9A(H9A)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C72(H72), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C80(H80A,H80B,H80C), C11(H11A,H11B,
 H11C), C11A(H11D,H11E,H11F), C80A(H80D,H80E,H80F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.45148(2) 1.00046(2) 0.78322(2) 0.02023(5) Uani 1 1 d . . . . .
Dy2 Dy 0.62618(2) 0.74261(2) 0.70781(2) 0.02373(5) Uani 1 1 d D . . . .
O1 O 0.5830(2) 0.8817(2) 0.56849(14) 0.0349(7) Uani 1 1 d . . . . .
O2 O 0.57092(18) 0.93013(18) 0.69247(12) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.53425(18) 0.82096(17) 0.80582(12) 0.0228(5) Uani 1 1 d . . . . .
O4 O 0.5277(2) 0.63838(19) 0.80215(14) 0.0312(6) Uani 1 1 d . . . . .
O5 O 0.32856(18) 0.98302(18) 0.71638(13) 0.0257(6) Uani 1 1 d . . . . .
O6 O 0.39687(19) 1.15202(18) 0.70174(13) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.3407(2) 1.13893(18) 0.84252(13) 0.0296(6) Uani 1 1 d . . . . .
O8 O 0.34082(19) 0.93796(18) 0.86598(13) 0.0284(6) Uani 1 1 d . . . . .
O9 O 0.75370(19) 0.7631(2) 0.76808(13) 0.0302(6) Uani 1 1 d . . . . .
O10 O 0.73670(19) 0.5777(2) 0.75210(14) 0.0322(6) Uani 1 1 d . . . . .
O11 O 0.76831(19) 0.72582(19) 0.62823(13) 0.0273(6) Uani 1 1 d . . . . .
O12 O 0.61740(19) 0.62788(19) 0.63812(13) 0.0292(6) Uani 1 1 d . . . . .
O13 O 0.44174(19) 0.79343(19) 0.68041(15) 0.0324(6) Uani 1 1 d D . . . .
H13 H 0.400(2) 0.857(3) 0.687(6) 0.049 Uiso 0.47(4) 1 d DR . P A 1
H13A H 0.400(2) 0.852(4) 0.696(4) 0.049 Uiso 0.53(4) 1 d DR . P A 2
N1 N 0.5942(2) 1.0766(2) 0.77372(16) 0.0302(7) Uani 1 1 d D . . . .
N2 N 0.5532(2) 0.9653(2) 0.88764(16) 0.0283(7) Uani 1 1 d D . . . .
C1 C 0.5934(3) 0.8475(3) 0.5019(2) 0.0415(11) Uani 1 1 d . . . . .
H1A H 0.559677 0.907996 0.467927 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.558589 0.795848 0.504484 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.668923 0.815175 0.487706 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.6332(3) 0.9492(3) 0.57510(19) 0.0289(9) Uani 1 1 d . . . . .
C3 C 0.6911(3) 0.9877(3) 0.5234(2) 0.0385(10) Uani 1 1 d . . . . .
H3 H 0.697909 0.968907 0.478127 0.046 Uiso 1 1 calc R . . . .
C4 C 0.7404(3) 1.0548(3) 0.5372(2) 0.0437(12) Uani 1 1 d . . . . .
H4 H 0.781556 1.080719 0.501530 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7294(3) 1.0828(3) 0.6019(2) 0.0381(10) Uani 1 1 d . . . . .
H5 H 0.763746 1.127924 0.610966 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6678(3) 1.0460(3) 0.6558(2) 0.0290(9) Uani 1 1 d . . . . .
C7 C 0.6215(3) 0.9763(3) 0.64318(19) 0.0250(8) Uani 1 1 d . . . . .
C8 C 0.6610(3) 1.0819(3) 0.7223(2) 0.0394(10) Uani 1 1 d . . . . .
H8 H 0.711138 1.112514 0.728551 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5820(3) 0.8825(3) 0.9319(2) 0.0363(10) Uani 1 1 d . . . . .
H12 H 0.615847 0.885418 0.970897 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5672(3) 0.7845(3) 0.9275(2) 0.0309(9) Uani 1 1 d . . . . .
C14 C 0.5822(4) 0.7111(3) 0.9869(2) 0.0439(11) Uani 1 1 d . . . . .
H14 H 0.596818 0.728740 1.028486 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5763(4) 0.6133(3) 0.9864(2) 0.0438(11) Uani 1 1 d . . . . .
H15 H 0.584132 0.565522 1.027824 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5587(3) 0.5847(3) 0.9253(2) 0.0350(10) Uani 1 1 d . . . . .
H16 H 0.556605 0.516845 0.924493 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5446(3) 0.6559(3) 0.8661(2) 0.0292(9) Uani 1 1 d . . . . .
C18 C 0.5470(3) 0.7580(3) 0.86599(19) 0.0237(8) Uani 1 1 d . . . . .
C19 C 0.5268(4) 0.5368(3) 0.7967(2) 0.0517(13) Uani 1 1 d . . . . .
H19A H 0.517486 0.532679 0.748568 0.078 Uiso 1 1 calc GR . . . .
H19B H 0.468035 0.524913 0.826649 0.078 Uiso 1 1 calc GR . . . .
H19C H 0.594351 0.483079 0.811039 0.078 Uiso 1 1 calc GR . . . .
C20 C 0.1511(3) 0.9276(3) 0.7101(2) 0.0324(9) Uani 1 1 d . . . . .
H20 H 0.196265 0.891753 0.746711 0.039 Uiso 1 1 calc R . . . .
C21 C 0.0708(3) 0.8939(3) 0.6980(2) 0.0428(11) Uani 1 1 d . . . . .
H21 H 0.060801 0.835411 0.726841 0.051 Uiso 1 1 calc R . . . .
C22 C 0.0056(3) 0.9444(3) 0.6449(2) 0.0448(11) Uani 1 1 d . . . . .
H22 H -0.049766 0.921476 0.637309 0.054 Uiso 1 1 calc R . . . .
C23 C 0.0208(3) 1.0288(3) 0.6025(2) 0.0403(11) Uani 1 1 d . . . . .
H23 H -0.023365 1.063180 0.565106 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1002(3) 1.0629(3) 0.6144(2) 0.0312(9) Uani 1 1 d . . . . .
H24 H 0.110244 1.120903 0.585100 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1657(3) 1.0135(3) 0.66880(19) 0.0246(8) Uani 1 1 d . . . . .
C26 C 0.2484(3) 1.0522(3) 0.68579(18) 0.0241(8) Uani 1 1 d . . . . .
C27 C 0.2313(3) 1.1585(3) 0.67146(19) 0.0269(8) Uani 1 1 d . . . . .
H27 H 0.167050 1.203376 0.651293 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3031(3) 1.2044(3) 0.68491(18) 0.0245(8) Uani 1 1 d . . . . .
C29 C 0.2686(3) 1.3217(3) 0.68057(18) 0.0256(8) Uani 1 1 d . . . . .
C30 C 0.1631(3) 1.3895(3) 0.67288(19) 0.0330(9) Uani 1 1 d . . . . .
H30 H 0.110834 1.361511 0.666771 0.040 Uiso 1 1 calc R . . . .
C31 C 0.1335(4) 1.4970(3) 0.6740(2) 0.0398(10) Uani 1 1 d . . . . .
H31 H 0.061814 1.542007 0.667956 0.048 Uiso 1 1 calc R . . . .
C32 C 0.2080(4) 1.5379(3) 0.6839(2) 0.0446(11) Uani 1 1 d . . . . .
H32 H 0.187609 1.611290 0.685211 0.054 Uiso 1 1 calc R . . . .
C33 C 0.3118(4) 1.4735(3) 0.6919(2) 0.0452(11) Uani 1 1 d . . . . .
H33 H 0.362946 1.502681 0.698518 0.054 Uiso 1 1 calc R . . . .
C34 C 0.3432(3) 1.3652(3) 0.6903(2) 0.0359(10) Uani 1 1 d . . . . .
H34 H 0.415308 1.321211 0.695807 0.043 Uiso 1 1 calc R . . . .
C35 C 0.2485(3) 1.3424(3) 0.87004(19) 0.0304(9) Uani 1 1 d . . . . .
H35 H 0.288464 1.327447 0.827351 0.036 Uiso 1 1 calc R . . . .
C36 C 0.2130(3) 1.4438(3) 0.8869(2) 0.0341(10) Uani 1 1 d . . . . .
H36 H 0.227453 1.497885 0.855641 0.041 Uiso 1 1 calc R . . . .
C37 C 0.1565(3) 1.4661(3) 0.9491(2) 0.0397(11) Uani 1 1 d . . . . .
H37 H 0.132838 1.535531 0.960983 0.048 Uiso 1 1 calc R . . . .
C38 C 0.1345(3) 1.3888(3) 0.9938(2) 0.0454(12) Uani 1 1 d . . . . .
H38 H 0.095958 1.404298 1.036825 0.055 Uiso 1 1 calc R . . . .
C39 C 0.1684(3) 1.2875(3) 0.9763(2) 0.0376(10) Uani 1 1 d . . . . .
H39 H 0.151543 1.234337 1.007154 0.045 Uiso 1 1 calc R . . . .
C40 C 0.2272(3) 1.2625(3) 0.91379(18) 0.0251(8) Uani 1 1 d . . . . .
C41 C 0.2715(3) 1.1532(3) 0.89400(19) 0.0263(8) Uani 1 1 d . . . . .
C42 C 0.2386(3) 1.0740(3) 0.93062(19) 0.0286(9) Uani 1 1 d . . . . .
H42 H 0.188228 1.091352 0.968883 0.034 Uiso 1 1 calc R . . . .
C43 C 0.2744(3) 0.9709(3) 0.91513(18) 0.0237(8) Uani 1 1 d . . . . .
C44 C 0.2356(3) 0.8917(3) 0.96070(18) 0.0260(8) Uani 1 1 d . . . . .
C45 C 0.2900(3) 0.7866(3) 0.9562(2) 0.0409(11) Uani 1 1 d . . . . .
H45 H 0.349246 0.766232 0.923627 0.049 Uiso 1 1 calc R . . . .
C46 C 0.2599(4) 0.7097(3) 0.9984(3) 0.0478(12) Uani 1 1 d . . . . .
H46 H 0.298541 0.637408 0.994653 0.057 Uiso 1 1 calc R . . . .
C47 C 0.1737(4) 0.7387(4) 1.0457(2) 0.0540(13) Uani 1 1 d . . . . .
H47 H 0.153613 0.686622 1.075558 0.065 Uiso 1 1 calc R . . . .
C48 C 0.1171(4) 0.8434(4) 1.0494(2) 0.0556(14) Uani 1 1 d . . . . .
H48 H 0.056337 0.863673 1.080853 0.067 Uiso 1 1 calc R . . . .
C49 C 0.1476(4) 0.9193(4) 1.0077(2) 0.0448(11) Uani 1 1 d . . . . .
H49 H 0.108099 0.991502 1.011179 0.054 Uiso 1 1 calc R . . . .
C50 C 0.8563(3) 0.8654(4) 0.8238(3) 0.0532(14) Uani 1 1 d . . . . .
H50 H 0.787291 0.902956 0.807706 0.064 Uiso 1 1 calc R . . . .
C51 C 0.9079(4) 0.9178(4) 0.8513(3) 0.0650(16) Uani 1 1 d . . . . .
H51 H 0.874050 0.990974 0.854042 0.078 Uiso 1 1 calc R . . . .
C52 C 1.0075(4) 0.8660(5) 0.8747(3) 0.0616(15) Uani 1 1 d . . . . .
H52 H 1.042623 0.902895 0.893547 0.074 Uiso 1 1 calc R . . . .
C53 C 1.0560(4) 0.7605(4) 0.8708(3) 0.0589(15) Uani 1 1 d . . . . .
H53 H 1.125059 0.723793 0.887087 0.071 Uiso 1 1 calc R . . . .
C54 C 1.0045(3) 0.7073(4) 0.8432(2) 0.0457(12) Uani 1 1 d . . . . .
H54 H 1.038708 0.634160 0.840613 0.055 Uiso 1 1 calc R . . . .
C55 C 0.9031(3) 0.7593(3) 0.81923(19) 0.0306(9) Uani 1 1 d . . . . .
C56 C 0.8427(3) 0.7044(3) 0.79058(19) 0.0278(9) Uani 1 1 d . . . . .
C57 C 0.8856(3) 0.5953(3) 0.7912(2) 0.0332(9) Uani 1 1 d . . . . .
H57 H 0.955606 0.558732 0.805860 0.040 Uiso 1 1 calc R . . . .
C58 C 0.8305(3) 0.5369(3) 0.77121(19) 0.0277(8) Uani 1 1 d . . . . .
C59 C 0.8817(3) 0.4208(3) 0.77245(19) 0.0279(8) Uani 1 1 d . . . . .
C60 C 0.9753(3) 0.3591(3) 0.8045(2) 0.0356(10) Uani 1 1 d . . . . .
H60 H 1.009604 0.391162 0.828510 0.043 Uiso 1 1 calc R . . . .
C61 C 1.0188(3) 0.2517(3) 0.8018(2) 0.0431(11) Uani 1 1 d . . . . .
H61 H 1.082817 0.210984 0.823637 0.052 Uiso 1 1 calc R . . . .
C62 C 0.9701(3) 0.2033(3) 0.7676(2) 0.0434(12) Uani 1 1 d . . . . .
H62 H 1.000205 0.129606 0.765851 0.052 Uiso 1 1 calc R . . . .
C63 C 0.8778(4) 0.2626(3) 0.7362(2) 0.0453(11) Uani 1 1 d . . . . .
H63 H 0.843817 0.229801 0.712606 0.054 Uiso 1 1 calc R . . . .
C64 C 0.8337(3) 0.3703(3) 0.7385(2) 0.0378(10) Uani 1 1 d . . . . .
H64 H 0.769716 0.410248 0.716465 0.045 Uiso 1 1 calc R . . . .
C65 C 0.9602(3) 0.7338(3) 0.5714(2) 0.0377(10) Uani 1 1 d . . . . .
H65 H 0.931905 0.762099 0.613552 0.045 Uiso 1 1 calc R . . . .
C66 C 1.0536(3) 0.7456(3) 0.5387(2) 0.0451(11) Uani 1 1 d . . . . .
H66 H 1.089480 0.780075 0.559317 0.054 Uiso 1 1 calc R . . . .
C67 C 1.0932(3) 0.7072(3) 0.4767(2) 0.0425(11) Uani 1 1 d . . . . .
H67 H 1.156210 0.715484 0.454233 0.051 Uiso 1 1 calc R . . . .
C68 C 1.0414(3) 0.6564(3) 0.4470(2) 0.0405(11) Uani 1 1 d . . . . .
H68 H 1.068259 0.630866 0.403840 0.049 Uiso 1 1 calc R . . . .
C69 C 0.9500(3) 0.6426(3) 0.4803(2) 0.0347(9) Uani 1 1 d . . . . .
H69 H 0.915427 0.606411 0.460163 0.042 Uiso 1 1 calc R . . . .
C70 C 0.9088(3) 0.6815(3) 0.54297(19) 0.0262(8) Uani 1 1 d . . . . .
C71 C 0.8103(3) 0.6689(3) 0.58098(19) 0.0255(8) Uani 1 1 d . . . . .
C72 C 0.7715(3) 0.5966(3) 0.56176(19) 0.0284(9) Uani 1 1 d . . . . .
H72 H 0.810805 0.556338 0.526050 0.034 Uiso 1 1 calc R . . . .
C73 C 0.6801(3) 0.5796(3) 0.59087(19) 0.0263(8) Uani 1 1 d . . . . .
C74 C 0.6519(3) 0.4961(3) 0.56611(19) 0.0255(8) Uani 1 1 d . . . . .
C75 C 0.6635(3) 0.4832(3) 0.4969(2) 0.0337(9) Uani 1 1 d . . . . .
H75 H 0.690226 0.527437 0.463770 0.040 Uiso 1 1 calc R . . . .
C76 C 0.6364(3) 0.4061(3) 0.4757(2) 0.0389(10) Uani 1 1 d . . . . .
H76 H 0.642070 0.399268 0.427824 0.047 Uiso 1 1 calc R . . . .
C77 C 0.6013(3) 0.3393(3) 0.5230(2) 0.0388(10) Uani 1 1 d . . . . .
H77 H 0.584696 0.285264 0.508065 0.047 Uiso 1 1 calc R . . . .
C78 C 0.5903(3) 0.3508(3) 0.5922(2) 0.0403(10) Uani 1 1 d . . . . .
H78 H 0.566760 0.304166 0.625285 0.048 Uiso 1 1 calc R . . . .
C79 C 0.6134(3) 0.4299(3) 0.6135(2) 0.0356(10) Uani 1 1 d . . . . .
H79 H 0.602848 0.439416 0.661083 0.043 Uiso 1 1 calc R . . . .
C80 C 0.3818(9) 0.7357(13) 0.6651(17) 0.051(5) Uani 0.47(4) 1 d D U P A 1
H80A H 0.428320 0.676382 0.641233 0.077 Uiso 0.47(4) 1 calc GR . P A 1
H80B H 0.325122 0.781449 0.635262 0.077 Uiso 0.47(4) 1 calc GR . P A 1
H80C H 0.350192 0.709192 0.708231 0.077 Uiso 0.47(4) 1 calc GR . P A 1
C9 C 0.6232(8) 1.1020(7) 0.8384(4) 0.037(2) Uani 0.582(15) 1 d D U P B 1
H9 H 0.701883 1.070696 0.842449 0.045 Uiso 0.582(15) 1 calc R . P B 1
C10 C 0.5654(10) 1.0632(7) 0.9027(5) 0.034(3) Uani 0.582(15) 1 d D U P B 1
H10A H 0.607274 1.047972 0.943712 0.041 Uiso 0.582(15) 1 calc R . P B 1
H10B H 0.494776 1.117234 0.911902 0.041 Uiso 0.582(15) 1 calc R . P B 1
C11 C 0.5849(11) 1.2221(8) 0.8327(7) 0.056(3) Uani 0.582(15) 1 d D . P B 1
H11A H 0.622263 1.248920 0.792627 0.083 Uiso 0.582(15) 1 calc GR . P B 1
H11B H 0.599921 1.242420 0.874913 0.083 Uiso 0.582(15) 1 calc GR . P B 1
H11C H 0.508207 1.251758 0.827065 0.083 Uiso 0.582(15) 1 calc GR . P B 1
C9A C 0.5788(11) 1.1319(8) 0.8356(5) 0.027(3) Uani 0.418(15) 1 d D U P B 2
H9A H 0.501370 1.175236 0.840798 0.033 Uiso 0.418(15) 1 calc R . P B 2
C10A C 0.6020(11) 1.0440(8) 0.8968(8) 0.028(3) Uani 0.418(15) 1 d D U P B 2
H10C H 0.679896 1.008586 0.899701 0.034 Uiso 0.418(15) 1 calc R . P B 2
H10D H 0.572288 1.074226 0.940529 0.034 Uiso 0.418(15) 1 calc R . P B 2
C11A C 0.6401(15) 1.2031(15) 0.8427(10) 0.056(5) Uani 0.418(15) 1 d D . P B 2
H11D H 0.716316 1.161414 0.843255 0.085 Uiso 0.418(15) 1 calc GR . P B 2
H11E H 0.615689 1.234363 0.885865 0.085 Uiso 0.418(15) 1 calc GR . P B 2
H11F H 0.627587 1.259004 0.803342 0.085 Uiso 0.418(15) 1 calc GR . P B 2
C80A C 0.3902(10) 0.7708(17) 0.6299(11) 0.049(5) Uani 0.53(4) 1 d D U P A 2
H80D H 0.375781 0.827837 0.591271 0.074 Uiso 0.53(4) 1 calc GR . P A 2
H80E H 0.323043 0.764227 0.650445 0.074 Uiso 0.53(4) 1 calc GR . P A 2
H80F H 0.436050 0.704663 0.612981 0.074 Uiso 0.53(4) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.334(2) . ?
Dy1 O3 2.302(2) . ?
Dy1 O5 2.338(2) . ?
Dy1 O6 2.352(2) . ?
Dy1 O7 2.334(3) . ?
Dy1 O8 2.355(3) . ?
Dy1 N1 2.494(3) . ?
Dy1 N2 2.487(3) . ?
Dy2 O2 2.391(2) . ?
Dy2 O3 2.351(2) . ?
Dy2 O4 2.690(3) . ?
Dy2 O9 2.327(3) . ?
Dy2 O10 2.309(3) . ?
Dy2 O11 2.296(3) . ?
Dy2 O12 2.294(2) . ?
Dy2 O13 2.435(2) . ?
O1 C1 1.434(4) . ?
O1 C2 1.368(5) . ?
O2 C7 1.332(4) . ?
O3 C18 1.335(4) . ?
O4 C17 1.375(4) . ?
O4 C19 1.426(4) . ?
O5 C26 1.287(4) . ?
O6 C28 1.262(4) . ?
O7 C41 1.281(4) . ?
O8 C43 1.257(4) . ?
O9 C56 1.264(4) . ?
O10 C58 1.261(4) . ?
O11 C71 1.257(4) . ?
O12 C73 1.273(4) . ?
O13 H13 0.872(9) . ?
O13 H13A 0.875(10) . ?
O13 C80 1.413(8) . ?
O13 C80A 1.410(7) . ?
N1 C8 1.283(5) . ?
N1 C9 1.500(7) . ?
N1 C9A 1.491(8) . ?
N2 C12 1.281(5) . ?
N2 C10 1.497(7) . ?
N2 C10A 1.506(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.367(5) . ?
C2 C7 1.420(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(5) . ?
C6 C7 1.391(5) . ?
C6 C8 1.451(6) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.455(5) . ?
C13 C14 1.394(5) . ?
C13 C18 1.400(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 C18 1.419(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(6) . ?
C20 C25 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 C26 1.496(5) . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(5) . ?
C28 C29 1.499(5) . ?
C29 C30 1.400(5) . ?
C29 C34 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C35 C40 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(5) . ?
C40 C41 1.500(5) . ?
C41 C42 1.391(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(5) . ?
C43 C44 1.503(5) . ?
C44 C45 1.375(5) . ?
C44 C49 1.391(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C50 C55 1.377(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.369(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(5) . ?
C55 C56 1.504(5) . ?
C56 C57 1.398(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.405(5) . ?
C58 C59 1.489(5) . ?
C59 C60 1.397(5) . ?
C59 C64 1.392(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.401(6) . ?
C65 C70 1.381(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.393(5) . ?
C70 C71 1.503(5) . ?
C71 C72 1.402(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(5) . ?
C73 C74 1.503(5) . ?
C74 C75 1.381(5) . ?
C74 C79 1.389(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.368(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.377(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.375(5) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.530(8) . ?
C9 C11 1.532(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9A 1.0000 . ?
C9A C10A 1.532(9) . ?
C9A C11A 1.530(9) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 Dy2 35.11(6) . . ?
O2 Dy1 O5 82.65(8) . . ?
O2 Dy1 O6 83.45(9) . . ?
O2 Dy1 O7 153.39(9) . . ?
O2 Dy1 O8 134.25(8) . . ?
O2 Dy1 N1 73.44(10) . . ?
O2 Dy1 N2 108.11(9) . . ?
O3 Dy1 Dy2 33.74(6) . . ?
O3 Dy1 O2 67.64(9) . . ?
O3 Dy1 O5 92.03(9) . . ?
O3 Dy1 O6 148.90(9) . . ?
O3 Dy1 O7 137.99(8) . . ?
O3 Dy1 O8 72.76(9) . . ?
O3 Dy1 N1 106.31(10) . . ?
O3 Dy1 N2 72.85(9) . . ?
O5 Dy1 Dy2 80.13(6) . . ?
O5 Dy1 O6 72.42(9) . . ?
O5 Dy1 O8 76.67(9) . . ?
O5 Dy1 N1 140.86(9) . . ?
O5 Dy1 N2 155.36(9) . . ?
O6 Dy1 Dy2 115.47(7) . . ?
O6 Dy1 O8 126.44(9) . . ?
O6 Dy1 N1 74.41(10) . . ?
O6 Dy1 N2 129.72(9) . . ?
O7 Dy1 Dy2 171.47(6) . . ?
O7 Dy1 O5 100.23(9) . . ?
O7 Dy1 O6 72.49(9) . . ?
O7 Dy1 O8 71.35(9) . . ?
O7 Dy1 N1 88.96(10) . . ?
O7 Dy1 N2 80.18(10) . . ?
O8 Dy1 Dy2 100.59(6) . . ?
O8 Dy1 N1 141.41(10) . . ?
O8 Dy1 N2 80.23(10) . . ?
N1 Dy1 Dy2 96.11(7) . . ?
N2 Dy1 Dy2 95.91(7) . . ?
N2 Dy1 N1 63.53(10) . . ?
O2 Dy2 Dy1 34.16(6) . . ?
O2 Dy2 O4 122.14(8) . . ?
O2 Dy2 O13 78.58(9) . . ?
O3 Dy2 Dy1 32.96(6) . . ?
O3 Dy2 O2 65.94(8) . . ?
O3 Dy2 O4 60.73(8) . . ?
O3 Dy2 O13 78.37(9) . . ?
O4 Dy2 Dy1 88.60(6) . . ?
O9 Dy2 Dy1 81.11(6) . . ?
O9 Dy2 O2 80.05(9) . . ?
O9 Dy2 O3 74.11(9) . . ?
O9 Dy2 O4 104.57(9) . . ?
O9 Dy2 O13 150.24(8) . . ?
O10 Dy2 Dy1 135.77(7) . . ?
O10 Dy2 O2 151.88(9) . . ?
O10 Dy2 O3 104.48(9) . . ?
O10 Dy2 O4 66.15(9) . . ?
O10 Dy2 O9 71.85(9) . . ?
O10 Dy2 O13 126.97(9) . . ?
O11 Dy2 Dy1 125.20(7) . . ?
O11 Dy2 O2 92.58(9) . . ?
O11 Dy2 O3 145.55(9) . . ?
O11 Dy2 O4 145.09(8) . . ?
O11 Dy2 O9 75.88(9) . . ?
O11 Dy2 O10 81.56(9) . . ?
O11 Dy2 O13 125.43(9) . . ?
O12 Dy2 Dy1 141.16(6) . . ?
O12 Dy2 O2 131.55(9) . . ?
O12 Dy2 O3 138.95(9) . . ?
O12 Dy2 O4 82.75(9) . . ?
O12 Dy2 O9 137.71(8) . . ?
O12 Dy2 O10 73.71(9) . . ?
O12 Dy2 O11 75.48(9) . . ?
O12 Dy2 O13 71.83(9) . . ?
O13 Dy2 Dy1 69.58(6) . . ?
O13 Dy2 O4 70.56(9) . . ?
C2 O1 C1 117.1(3) . . ?
Dy1 O2 Dy2 110.73(10) . . ?
C7 O2 Dy1 129.6(2) . . ?
C7 O2 Dy2 118.7(2) . . ?
Dy1 O3 Dy2 113.30(10) . . ?
C18 O3 Dy1 130.1(2) . . ?
C18 O3 Dy2 116.1(2) . . ?
C17 O4 Dy2 106.6(2) . . ?
C17 O4 C19 116.9(3) . . ?
C19 O4 Dy2 124.0(2) . . ?
C26 O5 Dy1 131.3(2) . . ?
C28 O6 Dy1 126.8(2) . . ?
C41 O7 Dy1 138.2(2) . . ?
C43 O8 Dy1 137.9(2) . . ?
C56 O9 Dy2 135.9(2) . . ?
C58 O10 Dy2 136.6(2) . . ?
C71 O11 Dy2 134.8(3) . . ?
C73 O12 Dy2 133.6(2) . . ?
Dy2 O13 H13 116.3(15) . . ?
Dy2 O13 H13A 113.5(15) . . ?
C80 O13 Dy2 132.7(6) . . ?
C80 O13 H13 110.2(15) . . ?
C80A O13 Dy2 134.7(5) . . ?
C80A O13 H13A 108.9(16) . . ?
C8 N1 Dy1 128.4(3) . . ?
C8 N1 C9 112.1(5) . . ?
C8 N1 C9A 123.8(5) . . ?
C9 N1 Dy1 118.4(4) . . ?
C9A N1 Dy1 107.2(5) . . ?
C12 N2 Dy1 129.2(3) . . ?
C12 N2 C10 119.0(5) . . ?
C12 N2 C10A 112.9(5) . . ?
C10 N2 Dy1 111.1(5) . . ?
C10A N2 Dy1 117.4(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.3(3) . . ?
C3 C2 O1 125.6(4) . . ?
C3 C2 C7 121.1(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C8 116.2(4) . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C8 124.3(4) . . ?
O2 C7 C2 118.3(4) . . ?
O2 C7 C6 123.2(3) . . ?
C6 C7 C2 118.4(3) . . ?
N1 C8 C6 126.8(4) . . ?
N1 C8 H8 116.6 . . ?
C6 C8 H8 116.6 . . ?
N2 C12 H12 117.3 . . ?
N2 C12 C13 125.5(4) . . ?
C13 C12 H12 117.3 . . ?
C14 C13 C12 117.3(4) . . ?
C14 C13 C18 119.3(4) . . ?
C18 C13 C12 123.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
O4 C17 C16 125.7(4) . . ?
O4 C17 C18 112.8(3) . . ?
C16 C17 C18 121.5(4) . . ?
O3 C18 C13 124.3(3) . . ?
O3 C18 C17 117.2(3) . . ?
C13 C18 C17 118.4(3) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20 119.9 . . ?
C25 C20 H20 119.9 . . ?
C25 C20 C21 120.2(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 118.6(4) . . ?
C20 C25 C26 119.0(3) . . ?
C24 C25 C26 122.3(3) . . ?
O5 C26 C25 116.2(3) . . ?
O5 C26 C27 124.9(3) . . ?
C27 C26 C25 118.7(3) . . ?
C26 C27 H27 118.0 . . ?
C26 C27 C28 124.1(3) . . ?
C28 C27 H27 118.0 . . ?
O6 C28 C27 123.6(3) . . ?
O6 C28 C29 116.5(3) . . ?
C27 C28 C29 119.9(3) . . ?
C30 C29 C28 123.3(4) . . ?
C34 C29 C28 118.6(3) . . ?
C34 C29 C30 117.9(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.1(4) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 H35 119.3 . . ?
C40 C35 H35 119.3 . . ?
C40 C35 C36 121.5(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 117.6(3) . . ?
C35 C40 C41 119.1(3) . . ?
C39 C40 C41 123.3(3) . . ?
O7 C41 C40 115.6(3) . . ?
O7 C41 C42 123.5(3) . . ?
C42 C41 C40 120.9(3) . . ?
C41 C42 H42 117.7 . . ?
C41 C42 C43 124.6(3) . . ?
C43 C42 H42 117.7 . . ?
O8 C43 C42 123.9(3) . . ?
O8 C43 C44 116.8(3) . . ?
C42 C43 C44 119.2(3) . . ?
C45 C44 C43 118.6(3) . . ?
C45 C44 C49 118.1(4) . . ?
C49 C44 C43 123.3(4) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(4) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.8(4) . . ?
C48 C49 H49 119.6 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C55 121.0(4) . . ?
C55 C50 H50 119.5 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(5) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(5) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 117.7(4) . . ?
C50 C55 C56 119.3(3) . . ?
C54 C55 C56 123.0(4) . . ?
O9 C56 C55 115.5(3) . . ?
O9 C56 C57 124.7(4) . . ?
C57 C56 C55 119.8(3) . . ?
C56 C57 H57 118.3 . . ?
C56 C57 C58 123.4(3) . . ?
C58 C57 H57 118.3 . . ?
O10 C58 C57 123.2(3) . . ?
O10 C58 C59 116.4(3) . . ?
C57 C58 C59 120.4(3) . . ?
C60 C59 C58 124.6(4) . . ?
C64 C59 C58 117.8(3) . . ?
C64 C59 C60 117.6(4) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(4) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(4) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.4 . . ?
C63 C62 C61 119.3(4) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 119.7 . . ?
C62 C63 C64 120.5(4) . . ?
C64 C63 H63 119.7 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.2(4) . . ?
C63 C64 H64 119.4 . . ?
C66 C65 H65 119.6 . . ?
C70 C65 H65 119.6 . . ?
C70 C65 C66 120.8(4) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.7(4) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.1(4) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.1(4) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 C69 118.9(4) . . ?
C65 C70 C71 118.6(3) . . ?
C69 C70 C71 122.5(4) . . ?
O11 C71 C70 116.3(3) . . ?
O11 C71 C72 124.8(4) . . ?
C72 C71 C70 119.0(3) . . ?
C71 C72 H72 117.5 . . ?
C73 C72 C71 124.9(3) . . ?
C73 C72 H72 117.5 . . ?
O12 C73 C72 125.7(3) . . ?
O12 C73 C74 116.1(3) . . ?
C72 C73 C74 118.2(3) . . ?
C75 C74 C73 121.4(4) . . ?
C75 C74 C79 118.9(4) . . ?
C79 C74 C73 119.7(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0(4) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.7(4) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.8(4) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 119.9(4) . . ?
C79 C78 H78 120.0 . . ?
C74 C79 H79 119.7 . . ?
C78 C79 C74 120.7(4) . . ?
C78 C79 H79 119.7 . . ?
O13 C80 H80A 109.5 . . ?
O13 C80 H80B 109.5 . . ?
O13 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N1 C9 H9 110.4 . . ?
N1 C9 C10 111.2(7) . . ?
N1 C9 C11 106.7(9) . . ?
C10 C9 H9 110.4 . . ?
C10 C9 C11 107.8(10) . . ?
C11 C9 H9 110.4 . . ?
N2 C10 C9 106.6(7) . . ?
N2 C10 H10A 110.4 . . ?
N2 C10 H10B 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C9A H9A 106.9 . . ?
N1 C9A C10A 104.5(9) . . ?
N1 C9A C11A 122.5(11) . . ?
C10A C9A H9A 106.9 . . ?
C11A C9A H9A 106.9 . . ?
C11A C9A C10A 108.2(12) . . ?
N2 C10A C9A 109.9(8) . . ?
N2 C10A H10C 109.7 . . ?
N2 C10A H10D 109.7 . . ?
C9A C10A H10C 109.7 . . ?
C9A C10A H10D 109.7 . . ?
H10C C10A H10D 108.2 . . ?
C9A C11A H11D 109.5 . . ?
C9A C11A H11E 109.5 . . ?
C9A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O13 C80A H80D 109.5 . . ?
O13 C80A H80E 109.5 . . ?
O13 C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 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
Dy1 O2 C7 C2 -140.8(3) . . . . ?
Dy1 O2 C7 C6 42.4(4) . . . . ?
Dy1 O3 C18 C13 -37.5(5) . . . . ?
Dy1 O3 C18 C17 145.5(3) . . . . ?
Dy1 O5 C26 C25 -159.3(2) . . . . ?
Dy1 O5 C26 C27 17.0(5) . . . . ?
Dy1 O6 C28 C27 -44.7(5) . . . . ?
Dy1 O6 C28 C29 134.4(3) . . . . ?
Dy1 O7 C41 C40 176.1(2) . . . . ?
Dy1 O7 C41 C42 -3.3(6) . . . . ?
Dy1 O8 C43 C42 6.7(6) . . . . ?
Dy1 O8 C43 C44 -170.9(2) . . . . ?
Dy1 N1 C8 C6 1.4(6) . . . . ?
Dy1 N1 C9 C10 6.6(11) . . . . ?
Dy1 N1 C9 C11 -110.6(8) . . . . ?
Dy1 N1 C9A C10A 66.6(11) . . . . ?
Dy1 N1 C9A C11A -170.2(14) . . . . ?
Dy1 N2 C12 C13 4.9(6) . . . . ?
Dy1 N2 C10 C9 -58.9(10) . . . . ?
Dy1 N2 C10A C9A -1.2(15) . . . . ?
Dy2 O2 C7 C2 51.5(4) . . . . ?
Dy2 O2 C7 C6 -125.3(3) . . . . ?
Dy2 O3 C18 C13 134.4(3) . . . . ?
Dy2 O3 C18 C17 -42.6(4) . . . . ?
Dy2 O4 C17 C16 -145.0(3) . . . . ?
Dy2 O4 C17 C18 34.6(3) . . . . ?
Dy2 O9 C56 C55 172.2(2) . . . . ?
Dy2 O9 C56 C57 -8.7(6) . . . . ?
Dy2 O10 C58 C57 22.1(6) . . . . ?
Dy2 O10 C58 C59 -158.5(3) . . . . ?
Dy2 O11 C71 C70 -176.9(2) . . . . ?
Dy2 O11 C71 C72 3.6(6) . . . . ?
Dy2 O12 C73 C72 -9.3(6) . . . . ?
Dy2 O12 C73 C74 169.7(2) . . . . ?
O1 C2 C3 C4 -178.7(3) . . . . ?
O1 C2 C7 O2 4.1(4) . . . . ?
O1 C2 C7 C6 -179.0(3) . . . . ?
O4 C17 C18 O3 -0.7(5) . . . . ?
O4 C17 C18 C13 -177.9(3) . . . . ?
O5 C26 C27 C28 4.0(6) . . . . ?
O6 C28 C29 C30 -170.1(3) . . . . ?
O6 C28 C29 C34 4.5(5) . . . . ?
O7 C41 C42 C43 -1.6(6) . . . . ?
O8 C43 C44 C45 13.9(5) . . . . ?
O8 C43 C44 C49 -166.6(4) . . . . ?
O9 C56 C57 C58 -4.8(6) . . . . ?
O10 C58 C59 C60 -166.7(4) . . . . ?
O10 C58 C59 C64 14.2(5) . . . . ?
O11 C71 C72 C73 1.6(6) . . . . ?
O12 C73 C74 C75 140.0(4) . . . . ?
O12 C73 C74 C79 -40.2(5) . . . . ?
N1 C9 C10 N2 32.6(13) . . . . ?
N1 C9A C10A N2 -41.6(15) . . . . ?
N2 C12 C13 C14 -166.5(4) . . . . ?
N2 C12 C13 C18 18.5(7) . . . . ?
C1 O1 C2 C3 0.9(5) . . . . ?
C1 O1 C2 C7 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C2 C7 O2 -175.0(3) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 2.8(6) . . . . ?
C4 C5 C6 C8 -179.4(4) . . . . ?
C5 C6 C7 O2 173.4(3) . . . . ?
C5 C6 C7 C2 -3.4(5) . . . . ?
C5 C6 C8 N1 165.0(4) . . . . ?
C7 C2 C3 C4 0.2(6) . . . . ?
C7 C6 C8 N1 -17.4(6) . . . . ?
C8 N1 C9 C10 -162.5(8) . . . . ?
C8 N1 C9 C11 80.3(10) . . . . ?
C8 N1 C9A C10A -121.7(8) . . . . ?
C8 N1 C9A C11A 1.5(19) . . . . ?
C8 C6 C7 O2 -4.2(6) . . . . ?
C8 C6 C7 C2 179.0(3) . . . . ?
C12 N2 C10 C9 129.7(8) . . . . ?
C12 N2 C10A C9A 170.9(10) . . . . ?
C12 C13 C14 C15 -176.0(4) . . . . ?
C12 C13 C18 O3 -3.2(6) . . . . ?
C12 C13 C18 C17 173.7(4) . . . . ?
C13 C14 C15 C16 2.3(7) . . . . ?
C14 C13 C18 O3 -178.2(4) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 -1.8(7) . . . . ?
C15 C16 C17 O4 179.3(4) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 O3 178.9(3) . . . . ?
C16 C17 C18 C13 1.7(6) . . . . ?
C18 C13 C14 C15 -0.8(7) . . . . ?
C19 O4 C17 C16 -1.2(6) . . . . ?
C19 O4 C17 C18 178.3(3) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C20 C25 C26 O5 28.6(5) . . . . ?
C20 C25 C26 C27 -147.9(4) . . . . ?
C21 C20 C25 C24 -1.6(6) . . . . ?
C21 C20 C25 C26 176.2(3) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C20 1.3(6) . . . . ?
C23 C24 C25 C26 -176.4(3) . . . . ?
C24 C25 C26 O5 -153.8(3) . . . . ?
C24 C25 C26 C27 29.8(5) . . . . ?
C25 C20 C21 C22 0.6(6) . . . . ?
C25 C26 C27 C28 -179.9(3) . . . . ?
C26 C27 C28 O6 10.9(6) . . . . ?
C26 C27 C28 C29 -168.1(3) . . . . ?
C27 C28 C29 C30 9.0(5) . . . . ?
C27 C28 C29 C34 -176.4(4) . . . . ?
C28 C29 C30 C31 175.4(4) . . . . ?
C28 C29 C34 C33 -175.1(4) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C30 C29 C34 C33 -0.2(6) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C32 C33 C34 C29 -0.1(6) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C35 C36 C37 C38 -0.8(7) . . . . ?
C35 C40 C41 O7 10.8(5) . . . . ?
C35 C40 C41 C42 -169.7(4) . . . . ?
C36 C35 C40 C39 -0.2(6) . . . . ?
C36 C35 C40 C41 -177.6(4) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C39 C40 C35 -1.0(6) . . . . ?
C38 C39 C40 C41 176.3(4) . . . . ?
C39 C40 C41 O7 -166.4(4) . . . . ?
C39 C40 C41 C42 13.0(6) . . . . ?
C40 C35 C36 C37 1.1(6) . . . . ?
C40 C41 C42 C43 179.0(3) . . . . ?
C41 C42 C43 O8 0.0(6) . . . . ?
C41 C42 C43 C44 177.6(3) . . . . ?
C42 C43 C44 C45 -163.8(4) . . . . ?
C42 C43 C44 C49 15.7(6) . . . . ?
C43 C44 C45 C46 178.1(4) . . . . ?
C43 C44 C49 C48 -178.5(4) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C45 C44 C49 C48 1.1(7) . . . . ?
C45 C46 C47 C48 1.6(8) . . . . ?
C46 C47 C48 C49 -2.0(8) . . . . ?
C47 C48 C49 C44 0.7(8) . . . . ?
C49 C44 C45 C46 -1.5(6) . . . . ?
C50 C51 C52 C53 -0.2(9) . . . . ?
C50 C55 C56 O9 4.6(6) . . . . ?
C50 C55 C56 C57 -174.5(4) . . . . ?
C51 C50 C55 C54 -0.2(7) . . . . ?
C51 C50 C55 C56 178.4(4) . . . . ?
C51 C52 C53 C54 0.1(8) . . . . ?
C52 C53 C54 C55 -0.1(8) . . . . ?
C53 C54 C55 C50 0.1(7) . . . . ?
C53 C54 C55 C56 -178.3(4) . . . . ?
C54 C55 C56 O9 -177.0(4) . . . . ?
C54 C55 C56 C57 3.9(6) . . . . ?
C55 C50 C51 C52 0.2(9) . . . . ?
C55 C56 C57 C58 174.2(4) . . . . ?
C56 C57 C58 O10 -1.3(6) . . . . ?
C56 C57 C58 C59 179.3(3) . . . . ?
C57 C58 C59 C60 12.7(6) . . . . ?
C57 C58 C59 C64 -166.4(4) . . . . ?
C58 C59 C60 C61 -178.5(4) . . . . ?
C58 C59 C64 C63 178.7(4) . . . . ?
C59 C60 C61 C62 -0.4(6) . . . . ?
C60 C59 C64 C63 -0.4(6) . . . . ?
C60 C61 C62 C63 0.0(7) . . . . ?
C61 C62 C63 C64 0.1(7) . . . . ?
C62 C63 C64 C59 0.1(7) . . . . ?
C64 C59 C60 C61 0.6(6) . . . . ?
C65 C66 C67 C68 -0.5(6) . . . . ?
C65 C70 C71 O11 14.8(5) . . . . ?
C65 C70 C71 C72 -165.6(3) . . . . ?
C66 C65 C70 C69 -1.5(6) . . . . ?
C66 C65 C70 C71 178.6(3) . . . . ?
C66 C67 C68 C69 -1.0(6) . . . . ?
C67 C68 C69 C70 1.2(6) . . . . ?
C68 C69 C70 C65 0.0(6) . . . . ?
C68 C69 C70 C71 179.9(3) . . . . ?
C69 C70 C71 O11 -165.1(3) . . . . ?
C69 C70 C71 C72 14.4(5) . . . . ?
C70 C65 C66 C67 1.7(6) . . . . ?
C70 C71 C72 C73 -177.9(3) . . . . ?
C71 C72 C73 O12 1.3(6) . . . . ?
C71 C72 C73 C74 -177.7(3) . . . . ?
C72 C73 C74 C75 -40.9(5) . . . . ?
C72 C73 C74 C79 138.9(4) . . . . ?
C73 C74 C75 C76 -179.7(3) . . . . ?
C73 C74 C79 C78 -177.9(3) . . . . ?
C74 C75 C76 C77 -2.3(6) . . . . ?
C75 C74 C79 C78 2.0(6) . . . . ?
C75 C76 C77 C78 1.7(6) . . . . ?
C76 C77 C78 C79 0.7(6) . . . . ?
C77 C78 C79 C74 -2.6(6) . . . . ?
C79 C74 C75 C76 0.5(6) . . . . ?
C9 N1 C8 C6 169.1(5) . . . . ?
C10 N2 C12 C13 174.6(6) . . . . ?
C11 C9 C10 N2 149.1(7) . . . . ?
C9A N1 C8 C6 -168.5(7) . . . . ?
C10A N2 C12 C13 -166.1(8) . . . . ?
C11A C9A C10A N2 -173.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y
_database_code_depnum_ccdc_archive 'CCDC 1939555'
loop_
_audit_author_name
_audit_author_address
'huanhuan chenhuanhuan' 'Tianjin University'
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-01-16 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            'C80 H68 N2 O13 Y2'
_chemical_formula_weight         1443.18

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'
Y Y -2.7962 3.5667 '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                   13.546(3)
_cell_length_b                   13.841(3)
_cell_length_c                   19.646(4)
_cell_angle_alpha                80.79(3)
_cell_angle_beta                 83.10(3)
_cell_angle_gamma                67.97(3)
_cell_volume                     3363.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7444
_cell_measurement_theta_min      1.0523
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1488
_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    1.785
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8715
_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            32807
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0482
_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       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.600
_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             11827
_reflns_number_gt                9374
_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)+(0.0405P)²+6.1509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11827
_refine_ls_number_parameters     878
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.093
_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
Y1 Y 0.62694(3) 0.24102(3) 0.20794(2) 0.02690(11) Uani 1 1 d . . . . .
Y2 Y 0.45179(3) 0.49812(3) 0.28295(2) 0.02313(11) Uani 1 1 d . . . . .
O1 O 0.5271(2) 0.1383(2) 0.30096(15) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.5345(2) 0.31902(19) 0.30509(13) 0.0255(6) Uani 1 1 d . . . . .
O3 O 0.5712(2) 0.4268(2) 0.19194(14) 0.0266(6) Uani 1 1 d . . . . .
O4 O 0.5824(2) 0.3790(2) 0.06774(15) 0.0376(7) Uani 1 1 d . . . . .
O5 O 0.7673(2) 0.2254(2) 0.12847(14) 0.0295(6) Uani 1 1 d . . . . .
O6 O 0.6185(2) 0.1267(2) 0.13864(15) 0.0327(7) Uani 1 1 d . . . . .
O7 O 0.7541(2) 0.2612(2) 0.26788(15) 0.0327(7) Uani 1 1 d . . . . .
O8 O 0.7367(2) 0.0772(2) 0.25165(16) 0.0359(7) Uani 1 1 d . . . . .
O9 O 0.3413(2) 0.4369(2) 0.36515(14) 0.0304(6) Uani 1 1 d . . . . .
O10 O 0.3418(2) 0.6365(2) 0.34192(15) 0.0334(7) Uani 1 1 d . . . . .
O11 O 0.3285(2) 0.4814(2) 0.21762(14) 0.0278(6) Uani 1 1 d . . . . .
O12 O 0.3975(2) 0.6487(2) 0.20214(14) 0.0293(6) Uani 1 1 d . . . . .
O13 O 0.4434(2) 0.2919(2) 0.18019(16) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.397913 0.351878 0.201146 0.041 Uiso 1 1 calc R U . . .
N1 N 0.5537(3) 0.4635(3) 0.38668(18) 0.0321(8) Uani 1 1 d . . . . .
N2 N 0.5939(3) 0.5738(3) 0.27310(19) 0.0348(8) Uani 1 1 d . . . . .
C1 C 0.5250(5) 0.0370(4) 0.2956(3) 0.0525(14) Uani 1 1 d . . . . .
H1A H 0.593210 -0.017467 0.308753 0.079 Uiso 1 1 calc R U . . .
H1B H 0.513598 0.033550 0.247861 0.079 Uiso 1 1 calc R U . . .
H1C H 0.466933 0.025626 0.326489 0.079 Uiso 1 1 calc R U . . .
C2 C 0.5446(3) 0.1554(3) 0.3653(2) 0.0298(9) Uani 1 1 d . . . . .
C3 C 0.5582(4) 0.0844(3) 0.4243(2) 0.0399(11) Uani 1 1 d . . . . .
H3 H 0.555760 0.016948 0.423425 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5758(4) 0.1131(4) 0.4855(3) 0.0480(13) Uani 1 1 d . . . . .
H4 H 0.583355 0.065529 0.526863 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5820(4) 0.2092(4) 0.4862(3) 0.0467(13) Uani 1 1 d . . . . .
H5 H 0.596232 0.226675 0.527876 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5678(4) 0.2826(3) 0.4264(2) 0.0348(10) Uani 1 1 d . . . . .
C7 C 0.5475(3) 0.2565(3) 0.3646(2) 0.0267(9) Uani 1 1 d . . . . .
C8 C 0.5827(4) 0.3808(4) 0.4302(2) 0.0392(11) Uani 1 1 d . . . . .
H8 H 0.617182 0.383267 0.468889 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5835(5) 0.5508(4) 0.3991(3) 0.0557(15) Uani 1 1 d . . . . .
H9A H 0.526847 0.595295 0.429531 0.067 Uiso 1 1 calc R U . . .
H9B H 0.650142 0.521659 0.423683 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5995(6) 0.6160(5) 0.3365(3) 0.0708(19) Uani 1 1 d . . . . .
H10 H 0.678828 0.579907 0.335895 0.085 Uiso 1 1 calc R U . . .
C11 C 0.6061(8) 0.7121(6) 0.3364(4) 0.119(3) Uani 1 1 d . U . . .
H11A H 0.619556 0.719378 0.382832 0.178 Uiso 1 1 calc R U . . .
H11B H 0.538762 0.767366 0.322440 0.178 Uiso 1 1 calc R U . . .
H11C H 0.664570 0.718634 0.303708 0.178 Uiso 1 1 calc R U . . .
C12 C 0.6594(4) 0.5794(4) 0.2216(2) 0.0409(11) Uani 1 1 d . . . . .
H12 H 0.708785 0.610771 0.227535 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6674(3) 0.5436(3) 0.1549(2) 0.0337(10) Uani 1 1 d . . . . .
C14 C 0.7279(4) 0.5807(4) 0.1011(3) 0.0427(12) Uani 1 1 d . . . . .
H14 H 0.761717 0.625977 0.110042 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7384(4) 0.5527(4) 0.0365(3) 0.0477(13) Uani 1 1 d . . . . .
H15 H 0.779014 0.578754 0.000695 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6899(4) 0.4858(4) 0.0228(2) 0.0406(11) Uani 1 1 d . . . . .
H16 H 0.696549 0.467136 -0.022479 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6321(3) 0.4466(3) 0.0750(2) 0.0340(10) Uani 1 1 d . . . . .
C18 C 0.6207(3) 0.4734(3) 0.1427(2) 0.0282(9) Uani 1 1 d . . . . .
C19 C 0.5935(4) 0.3452(4) 0.0008(2) 0.0454(12) Uani 1 1 d . . . . .
H19A H 0.563550 0.406413 -0.033410 0.068 Uiso 1 1 calc R U . . .
H19B H 0.555341 0.297091 0.002256 0.068 Uiso 1 1 calc R U . . .
H19C H 0.669303 0.309005 -0.012001 0.068 Uiso 1 1 calc R U . . .
C20 C 0.9606(3) 0.2337(3) 0.0714(2) 0.0378(11) Uani 1 1 d . . . . .
H20 H 0.932932 0.261488 0.113778 0.045 Uiso 1 1 calc R U . . .
C21 C 1.0525(4) 0.2458(4) 0.0383(3) 0.0452(12) Uani 1 1 d . . . . .
H21 H 1.088404 0.279972 0.058731 0.054 Uiso 1 1 calc R U . . .
C22 C 1.0918(4) 0.2083(4) -0.0243(3) 0.0452(12) Uani 1 1 d . . . . .
H22 H 1.154195 0.217489 -0.047070 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0408(4) 0.1575(4) -0.0537(3) 0.0427(12) Uani 1 1 d . . . . .
H23 H 1.067769 0.131843 -0.096788 0.051 Uiso 1 1 calc R U . . .
C24 C 0.9498(4) 0.1440(3) -0.0200(2) 0.0377(11) Uani 1 1 d . . . . .
H24 H 0.914916 0.108718 -0.040384 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9088(3) 0.1816(3) 0.0433(2) 0.0285(9) Uani 1 1 d . . . . .
C26 C 0.8108(3) 0.1686(3) 0.0805(2) 0.0282(9) Uani 1 1 d . . . . .
C27 C 0.7730(3) 0.0955(3) 0.0621(2) 0.0313(10) Uani 1 1 d . . . . .
H27 H 0.813558 0.054225 0.027021 0.038 Uiso 1 1 calc R U . . .
C28 C 0.6810(3) 0.0785(3) 0.0910(2) 0.0276(9) Uani 1 1 d . . . . .
C29 C 0.6533(3) -0.0038(3) 0.0662(2) 0.0299(9) Uani 1 1 d . . . . .
C30 C 0.6152(3) -0.0703(3) 0.1134(2) 0.0352(10) Uani 1 1 d . . . . .
H30 H 0.604778 -0.060810 0.160882 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5923(4) -0.1495(4) 0.0924(3) 0.0414(11) Uani 1 1 d . . . . .
H31 H 0.569182 -0.195925 0.125595 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6031(4) -0.1614(4) 0.0230(3) 0.0409(11) Uani 1 1 d . . . . .
H32 H 0.586940 -0.215600 0.008239 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6375(4) -0.0939(4) -0.0246(2) 0.0410(11) Uani 1 1 d . . . . .
H33 H 0.643094 -0.100671 -0.072397 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6640(4) -0.0166(3) -0.0034(2) 0.0355(10) Uani 1 1 d . . . . .
H34 H 0.689538 0.027950 -0.036553 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8559(4) 0.3617(4) 0.3247(3) 0.0524(14) Uani 1 1 d . . . . .
H35 H 0.786228 0.398941 0.309274 0.063 Uiso 1 1 calc R U . . .
C36 C 0.9074(4) 0.4150(5) 0.3524(3) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.873171 0.488067 0.355549 0.085 Uiso 1 1 calc R U . . .
C37 C 1.0069(5) 0.3622(5) 0.3751(3) 0.0640(17) Uani 1 1 d . . . . .
H37 H 1.041914 0.398519 0.394329 0.077 Uiso 1 1 calc R U . . .
C38 C 1.0571(5) 0.2569(5) 0.3704(3) 0.0615(16) Uani 1 1 d . . . . .
H38 H 1.126834 0.220366 0.386020 0.074 Uiso 1 1 calc R U . . .
C39 C 1.0057(4) 0.2040(4) 0.3429(3) 0.0501(13) Uani 1 1 d . . . . .
H39 H 1.040318 0.130928 0.340105 0.060 Uiso 1 1 calc R U . . .
C40 C 0.9040(3) 0.2561(4) 0.3191(2) 0.0327(10) Uani 1 1 d . . . . .
C41 C 0.8432(3) 0.2019(3) 0.2907(2) 0.0306(9) Uani 1 1 d . . . . .
C42 C 0.8863(3) 0.0932(3) 0.2914(2) 0.0344(10) Uani 1 1 d . . . . .
H42 H 0.956664 0.056377 0.305768 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8308(3) 0.0357(3) 0.2720(2) 0.0314(10) Uani 1 1 d . . . . .
C44 C 0.8816(3) -0.0812(3) 0.2733(2) 0.0315(10) Uani 1 1 d . . . . .
C45 C 0.9753(3) -0.1425(4) 0.3049(2) 0.0390(11) Uani 1 1 d . . . . .
H45 H 1.009855 -0.110657 0.328551 0.047 Uiso 1 1 calc R U . . .
C46 C 1.0185(4) -0.2500(4) 0.3023(3) 0.0443(12) Uani 1 1 d . . . . .
H46 H 1.082649 -0.291130 0.324094 0.053 Uiso 1 1 calc R U . . .
C47 C 0.9700(4) -0.2976(4) 0.2686(3) 0.0459(12) Uani 1 1 d . . . . .
H47 H 1.000387 -0.371327 0.267123 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8770(4) -0.2385(4) 0.2368(3) 0.0467(12) Uani 1 1 d . . . . .
H48 H 0.843086 -0.271216 0.213304 0.056 Uiso 1 1 calc R U . . .
C49 C 0.8329(4) -0.1304(3) 0.2392(2) 0.0392(11) Uani 1 1 d . . . . .
H49 H 0.768681 -0.089751 0.217382 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2897(4) 0.2867(4) 0.4551(3) 0.0410(11) Uani 1 1 d . . . . .
H50 H 0.348379 0.265617 0.422008 0.049 Uiso 1 1 calc R U . . .
C51 C 0.2591(4) 0.2107(4) 0.4982(3) 0.0515(13) Uani 1 1 d . . . . .
H51 H 0.297835 0.138281 0.494922 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1728(5) 0.2410(4) 0.5454(3) 0.0556(14) Uani 1 1 d . . . . .
H52 H 0.152625 0.189496 0.575358 0.067 Uiso 1 1 calc R U . . .
C53 C 0.1158(5) 0.3463(5) 0.5488(3) 0.0618(16) Uani 1 1 d . . . . .
H53 H 0.054387 0.367527 0.579828 0.074 Uiso 1 1 calc R U . . .
C54 C 0.1477(4) 0.4208(4) 0.5074(3) 0.0495(13) Uani 1 1 d . . . . .
H54 H 0.109055 0.493137 0.511112 0.059 Uiso 1 1 calc R U . . .
C55 C 0.2358(3) 0.3919(3) 0.4602(2) 0.0302(9) Uani 1 1 d . . . . .
C56 C 0.2748(3) 0.4706(3) 0.4148(2) 0.0266(9) Uani 1 1 d . . . . .
C57 C 0.2390(3) 0.5741(3) 0.4302(2) 0.0328(10) Uani 1 1 d . . . . .
H57 H 0.188631 0.592324 0.468490 0.039 Uiso 1 1 calc R U . . .
C58 C 0.2726(3) 0.6519(3) 0.3931(2) 0.0278(9) Uani 1 1 d . . . . .
C59 C 0.2279(3) 0.7611(3) 0.4137(2) 0.0294(9) Uani 1 1 d . . . . .
C60 C 0.1689(4) 0.7867(3) 0.4752(2) 0.0411(11) Uani 1 1 d . . . . .
H60 H 0.151933 0.733901 0.505966 0.049 Uiso 1 1 calc R U . . .
C61 C 0.1342(4) 0.8875(4) 0.4929(3) 0.0492(13) Uani 1 1 d . . . . .
H61 H 0.094056 0.903212 0.535420 0.059 Uiso 1 1 calc R U . . .
C62 C 0.1578(4) 0.9655(3) 0.4486(3) 0.0428(12) Uani 1 1 d . . . . .
H62 H 0.134646 1.034691 0.460699 0.051 Uiso 1 1 calc R U . . .
C63 C 0.2154(4) 0.9416(3) 0.3864(2) 0.0374(11) Uani 1 1 d . . . . .
H63 H 0.231098 0.994767 0.355375 0.045 Uiso 1 1 calc R U . . .
C64 C 0.2499(3) 0.8406(3) 0.3696(2) 0.0316(10) Uani 1 1 d . . . . .
H64 H 0.289664 0.825085 0.326882 0.038 Uiso 1 1 calc R U . . .
C65 C 0.1509(3) 0.4259(3) 0.2112(2) 0.0338(10) Uani 1 1 d . . . . .
H65 H 0.195701 0.390386 0.248060 0.041 Uiso 1 1 calc R U . . .
C66 C 0.0711(4) 0.3923(4) 0.1990(3) 0.0433(12) Uani 1 1 d . . . . .
H66 H 0.061860 0.333593 0.227397 0.052 Uiso 1 1 calc R U . . .
C67 C 0.0049(4) 0.4434(4) 0.1460(3) 0.0461(12) Uani 1 1 d . . . . .
H67 H -0.050878 0.421114 0.138706 0.055 Uiso 1 1 calc R U . . .
C68 C 0.0201(4) 0.5272(4) 0.1033(3) 0.0415(11) Uani 1 1 d . . . . .
H68 H -0.024035 0.561371 0.065953 0.050 Uiso 1 1 calc R U . . .
C69 C 0.1000(3) 0.5612(3) 0.1155(2) 0.0336(10) Uani 1 1 d . . . . .
H69 H 0.110054 0.619001 0.086340 0.040 Uiso 1 1 calc R U . . .
C70 C 0.1657(3) 0.5114(3) 0.1699(2) 0.0265(9) Uani 1 1 d . . . . .
C71 C 0.2475(3) 0.5503(3) 0.1865(2) 0.0257(9) Uani 1 1 d . . . . .
C72 C 0.2309(3) 0.6566(3) 0.1722(2) 0.0298(9) Uani 1 1 d . . . . .
H72 H 0.166176 0.701770 0.152377 0.036 Uiso 1 1 calc R U . . .
C73 C 0.3029(3) 0.7026(3) 0.18478(19) 0.0257(9) Uani 1 1 d . . . . .
C74 C 0.2687(3) 0.8193(3) 0.1804(2) 0.0271(9) Uani 1 1 d . . . . .
C75 C 0.3434(4) 0.8623(3) 0.1897(2) 0.0369(10) Uani 1 1 d . . . . .
H75 H 0.415597 0.817471 0.195234 0.044 Uiso 1 1 calc R U . . .
C76 C 0.3144(4) 0.9684(4) 0.1911(2) 0.0439(12) Uani 1 1 d . . . . .
H76 H 0.366509 0.996237 0.197441 0.053 Uiso 1 1 calc R U . . .
C77 C 0.2097(4) 1.0345(4) 0.1833(2) 0.0475(13) Uani 1 1 d . . . . .
H77 H 0.189713 1.107868 0.184342 0.057 Uiso 1 1 calc R U . . .
C78 C 0.1344(4) 0.9942(3) 0.1742(2) 0.0414(11) Uani 1 1 d . . . . .
H78 H 0.062349 1.039752 0.168748 0.050 Uiso 1 1 calc R U . . .
C79 C 0.1634(3) 0.8871(3) 0.1728(2) 0.0332(10) Uani 1 1 d . . . . .
H79 H 0.110855 0.859682 0.166622 0.040 Uiso 1 1 calc R U . . .
C80 C 0.3886(5) 0.2575(6) 0.1428(5) 0.128(4) Uani 1 1 d . . . . .
H80A H 0.437581 0.195237 0.122445 0.193 Uiso 1 1 calc R U . . .
H80B H 0.355146 0.312970 0.105828 0.193 Uiso 1 1 calc R U . . .
H80C H 0.333280 0.239458 0.172865 0.193 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O5 2.277(3) . ?
Y1 O6 2.288(3) . ?
Y1 O8 2.290(3) . ?
Y1 O7 2.320(3) . ?
Y1 O2 2.334(3) . ?
Y1 O3 2.371(3) . ?
Y1 O13 2.422(3) . ?
Y1 O1 2.685(3) . ?
Y2 O2 2.297(3) . ?
Y2 O10 2.320(3) . ?
Y2 O11 2.322(3) . ?
Y2 O3 2.337(3) . ?
Y2 O12 2.341(3) . ?
Y2 O9 2.345(3) . ?
Y2 N1 2.481(4) . ?
Y2 N2 2.489(3) . ?
O1 C2 1.386(5) . ?
O1 C1 1.434(5) . ?
O2 C7 1.326(5) . ?
O3 C18 1.331(5) . ?
O4 C17 1.374(5) . ?
O4 C19 1.437(5) . ?
O5 C26 1.269(5) . ?
O6 C28 1.274(5) . ?
O7 C41 1.265(5) . ?
O8 C43 1.271(5) . ?
O9 C56 1.264(5) . ?
O10 C58 1.276(5) . ?
O11 C71 1.295(5) . ?
O12 C73 1.274(5) . ?
O13 C80 1.352(6) . ?
O13 H13 0.9500 . ?
N1 C8 1.276(5) . ?
N1 C9 1.472(5) . ?
N2 C12 1.277(6) . ?
N2 C10 1.479(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.376(6) . ?
C2 C7 1.412(5) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(6) . ?
C6 C8 1.461(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.449(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.366(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.451(6) . ?
C12 H12 0.9500 . ?
C13 C18 1.403(6) . ?
C13 C14 1.410(6) . ?
C14 C15 1.362(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.384(6) . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.494(6) . ?
C26 C27 1.401(6) . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.489(6) . ?
C29 C34 1.390(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.378(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.376(6) . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.361(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.503(6) . ?
C41 C42 1.393(6) . ?
C42 C43 1.400(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.499(6) . ?
C44 C45 1.389(6) . ?
C44 C49 1.390(6) . ?
C45 C46 1.387(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.377(6) . ?
C50 C51 1.397(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.507(6) . ?
C56 C57 1.401(6) . ?
C57 C58 1.390(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.505(5) . ?
C59 C60 1.385(6) . ?
C59 C64 1.390(6) . ?
C60 C61 1.382(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.384(6) . ?
C65 C70 1.390(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.390(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.488(5) . ?
C71 C72 1.390(6) . ?
C72 C73 1.411(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.495(5) . ?
C74 C79 1.392(6) . ?
C74 C75 1.394(6) . ?
C75 C76 1.374(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.374(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
O5 Y1 O6 75.72(10) . . ?
O5 Y1 O8 82.38(11) . . ?
O6 Y1 O8 73.52(11) . . ?
O5 Y1 O7 76.09(10) . . ?
O6 Y1 O7 137.81(10) . . ?
O8 Y1 O7 72.16(10) . . ?
O5 Y1 O2 145.64(10) . . ?
O6 Y1 O2 138.64(10) . . ?
O8 Y1 O2 104.47(10) . . ?
O7 Y1 O2 74.29(10) . . ?
O5 Y1 O3 91.78(10) . . ?
O6 Y1 O3 131.15(10) . . ?
O8 Y1 O3 152.45(10) . . ?
O7 Y1 O3 80.29(10) . . ?
O2 Y1 O3 66.43(9) . . ?
O5 Y1 O13 124.70(10) . . ?
O6 Y1 O13 71.52(10) . . ?
O8 Y1 O13 126.68(10) . . ?
O7 Y1 O13 150.47(10) . . ?
O2 Y1 O13 78.49(10) . . ?
O3 Y1 O13 78.48(10) . . ?
O5 Y1 O1 145.84(9) . . ?
O6 Y1 O1 82.30(10) . . ?
O8 Y1 O1 66.32(10) . . ?
O7 Y1 O1 105.21(10) . . ?
O2 Y1 O1 60.74(9) . . ?
O3 Y1 O1 122.30(9) . . ?
O13 Y1 O1 70.16(10) . . ?
O5 Y1 Y2 124.65(7) . . ?
O6 Y1 Y2 141.13(7) . . ?
O8 Y1 Y2 135.84(8) . . ?
O7 Y1 Y2 81.04(7) . . ?
O2 Y1 Y2 33.05(6) . . ?
O3 Y1 Y2 34.44(7) . . ?
O13 Y1 Y2 69.85(7) . . ?
O1 Y1 Y2 88.63(7) . . ?
O2 Y2 O10 138.14(10) . . ?
O2 Y2 O11 91.81(10) . . ?
O10 Y2 O11 100.15(10) . . ?
O2 Y2 O3 67.58(10) . . ?
O10 Y2 O3 153.31(10) . . ?
O11 Y2 O3 82.82(10) . . ?
O2 Y2 O12 148.80(10) . . ?
O10 Y2 O12 72.46(10) . . ?
O11 Y2 O12 72.83(10) . . ?
O3 Y2 O12 83.36(10) . . ?
O2 Y2 O9 72.73(10) . . ?
O10 Y2 O9 71.58(10) . . ?
O11 Y2 O9 76.13(10) . . ?
O3 Y2 O9 134.06(9) . . ?
O12 Y2 O9 126.55(10) . . ?
O2 Y2 N1 73.27(11) . . ?
O10 Y2 N1 79.91(11) . . ?
O11 Y2 N1 155.19(11) . . ?
O3 Y2 N1 108.36(11) . . ?
O12 Y2 N1 129.32(11) . . ?
O9 Y2 N1 80.48(11) . . ?
O2 Y2 N2 106.74(11) . . ?
O10 Y2 N2 88.56(11) . . ?
O11 Y2 N2 141.10(11) . . ?
O3 Y2 N2 73.74(11) . . ?
O12 Y2 N2 73.96(11) . . ?
O9 Y2 N2 141.61(11) . . ?
N1 Y2 N2 63.53(12) . . ?
O2 Y2 Y1 33.64(7) . . ?
O10 Y2 Y1 171.60(7) . . ?
O11 Y2 Y1 80.44(7) . . ?
O3 Y2 Y1 35.03(7) . . ?
O12 Y2 Y1 115.49(7) . . ?
O9 Y2 Y1 100.60(7) . . ?
N1 Y2 Y1 96.01(9) . . ?
N2 Y2 Y1 96.22(9) . . ?
C2 O1 C1 116.7(3) . . ?
C2 O1 Y1 106.1(2) . . ?
C1 O1 Y1 124.7(3) . . ?
C7 O2 Y2 130.2(2) . . ?
C7 O2 Y1 116.0(2) . . ?
Y2 O2 Y1 113.31(11) . . ?
C18 O3 Y2 129.0(2) . . ?
C18 O3 Y1 119.5(2) . . ?
Y2 O3 Y1 110.52(11) . . ?
C17 O4 C19 117.1(4) . . ?
C26 O5 Y1 135.4(3) . . ?
C28 O6 Y1 133.8(3) . . ?
C41 O7 Y1 135.8(3) . . ?
C43 O8 Y1 136.6(3) . . ?
C56 O9 Y2 137.6(3) . . ?
C58 O10 Y2 138.4(3) . . ?
C71 O11 Y2 132.1(2) . . ?
C73 O12 Y2 127.2(2) . . ?
C80 O13 Y1 136.8(3) . . ?
C80 O13 H13 111.6 . . ?
Y1 O13 H13 111.6 . . ?
C8 N1 C9 116.5(4) . . ?
C8 N1 Y2 128.5(3) . . ?
C9 N1 Y2 115.0(3) . . ?
C12 N2 C10 118.7(4) . . ?
C12 N2 Y2 128.2(3) . . ?
C10 N2 Y2 113.2(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 125.7(4) . . ?
C3 C2 C7 122.1(4) . . ?
O1 C2 C7 112.2(4) . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C8 122.6(4) . . ?
C5 C6 C8 117.8(4) . . ?
O2 C7 C6 124.4(4) . . ?
O2 C7 C2 117.7(4) . . ?
C6 C7 C2 117.9(4) . . ?
N1 C8 C6 126.3(4) . . ?
N1 C8 H8 116.9 . . ?
C6 C8 H8 116.9 . . ?
C10 C9 N1 113.7(4) . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
N1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 123.2(5) . . ?
C11 C10 N2 123.6(5) . . ?
C9 C10 N2 112.7(4) . . ?
C11 C10 H10 92.2 . . ?
C9 C10 H10 92.2 . . ?
N2 C10 H10 92.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 127.7(4) . . ?
N2 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
C18 C13 C14 119.8(4) . . ?
C18 C13 C12 123.5(4) . . ?
C14 C13 C12 116.7(4) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O4 C17 C16 125.1(4) . . ?
O4 C17 C18 113.9(4) . . ?
C16 C17 C18 121.1(4) . . ?
O3 C18 C13 123.7(4) . . ?
O3 C18 C17 118.2(4) . . ?
C13 C18 C17 118.0(4) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 120.8(4) . . ?
C25 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 118.3(4) . . ?
C20 C25 C26 119.6(4) . . ?
C24 C25 C26 122.1(4) . . ?
O5 C26 C27 123.9(4) . . ?
O5 C26 C25 116.3(4) . . ?
C27 C26 C25 119.8(4) . . ?
C28 C27 C26 125.4(4) . . ?
C28 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
O6 C28 C27 125.0(4) . . ?
O6 C28 C29 116.5(4) . . ?
C27 C28 C29 118.4(4) . . ?
C34 C29 C30 118.3(4) . . ?
C34 C29 C28 121.9(4) . . ?
C30 C29 C28 119.8(4) . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C40 C35 C36 121.3(5) . . ?
C40 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 117.7(4) . . ?
C35 C40 C41 118.9(4) . . ?
C39 C40 C41 123.3(4) . . ?
O7 C41 C42 124.9(4) . . ?
O7 C41 C40 115.6(4) . . ?
C42 C41 C40 119.6(4) . . ?
C41 C42 C43 123.2(4) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
O8 C43 C42 123.5(4) . . ?
O8 C43 C44 115.7(4) . . ?
C42 C43 C44 120.8(4) . . ?
C45 C44 C49 118.4(4) . . ?
C45 C44 C43 124.0(4) . . ?
C49 C44 C43 117.7(4) . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 120.9(4) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C55 C50 C51 120.7(4) . . ?
C55 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.9(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 121.1(5) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 118.4(4) . . ?
C50 C55 C56 118.6(4) . . ?
C54 C55 C56 122.9(4) . . ?
O9 C56 C57 124.0(4) . . ?
O9 C56 C55 116.6(3) . . ?
C57 C56 C55 119.4(4) . . ?
C58 C57 C56 124.1(4) . . ?
C58 C57 H57 117.9 . . ?
C56 C57 H57 117.9 . . ?
O10 C58 C57 123.8(4) . . ?
O10 C58 C59 116.4(4) . . ?
C57 C58 C59 119.8(4) . . ?
C60 C59 C64 117.8(4) . . ?
C60 C59 C58 123.9(4) . . ?
C64 C59 C58 118.3(4) . . ?
C61 C60 C59 121.4(4) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C62 120.1(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 119.3(4) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C59 121.4(4) . . ?
C63 C64 H64 119.3 . . ?
C59 C64 H64 119.3 . . ?
C66 C65 C70 120.3(4) . . ?
C66 C65 H65 119.8 . . ?
C70 C65 H65 119.8 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 119.8(4) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 119.7(5) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C70 120.7(4) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C69 118.8(4) . . ?
C65 C70 C71 119.4(4) . . ?
C69 C70 C71 121.8(4) . . ?
O11 C71 C72 123.9(4) . . ?
O11 C71 C70 116.4(3) . . ?
C72 C71 C70 119.6(4) . . ?
C71 C72 C73 124.9(4) . . ?
C71 C72 H72 117.6 . . ?
C73 C72 H72 117.6 . . ?
O12 C73 C72 123.0(4) . . ?
O12 C73 C74 116.6(3) . . ?
C72 C73 C74 120.4(4) . . ?
C79 C74 C75 118.0(4) . . ?
C79 C74 C73 123.0(4) . . ?
C75 C74 C73 118.9(4) . . ?
C76 C75 C74 121.2(4) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 120.1(4) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 119.9(4) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.1(4) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C74 120.7(4) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
O13 C80 H80A 109.5 . . ?
O13 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O13 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C1 O1 C2 C3 -1.2(6) . . . . ?
Y1 O1 C2 C3 -145.2(4) . . . . ?
C1 O1 C2 C7 178.7(4) . . . . ?
Y1 O1 C2 C7 34.7(4) . . . . ?
O1 C2 C3 C4 179.7(4) . . . . ?
C7 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C3 C4 C5 C6 2.0(8) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C4 C5 C6 C8 -176.1(5) . . . . ?
Y2 O2 C7 C6 -37.4(5) . . . . ?
Y1 O2 C7 C6 134.0(4) . . . . ?
Y2 O2 C7 C2 145.2(3) . . . . ?
Y1 O2 C7 C2 -43.4(4) . . . . ?
C5 C6 C7 O2 -178.9(4) . . . . ?
C8 C6 C7 O2 -3.4(7) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C8 C6 C7 C2 174.1(4) . . . . ?
C3 C2 C7 O2 179.3(4) . . . . ?
O1 C2 C7 O2 -0.6(5) . . . . ?
C3 C2 C7 C6 1.7(6) . . . . ?
O1 C2 C7 C6 -178.2(3) . . . . ?
C9 N1 C8 C6 -176.1(5) . . . . ?
Y2 N1 C8 C6 4.3(7) . . . . ?
C7 C6 C8 N1 18.9(8) . . . . ?
C5 C6 C8 N1 -165.5(5) . . . . ?
C8 N1 C9 C10 150.3(6) . . . . ?
Y2 N1 C9 C10 -30.0(7) . . . . ?
N1 C9 C10 C11 166.3(8) . . . . ?
N1 C9 C10 N2 -6.3(8) . . . . ?
C12 N2 C10 C11 47.1(10) . . . . ?
Y2 N2 C10 C11 -133.0(7) . . . . ?
C12 N2 C10 C9 -140.3(6) . . . . ?
Y2 N2 C10 C9 39.5(7) . . . . ?
C10 N2 C12 C13 -179.7(5) . . . . ?
Y2 N2 C12 C13 0.5(7) . . . . ?
N2 C12 C13 C18 -16.5(7) . . . . ?
N2 C12 C13 C14 165.1(5) . . . . ?
C18 C13 C14 C15 2.5(7) . . . . ?
C12 C13 C14 C15 -179.0(4) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C19 O4 C17 C16 1.3(6) . . . . ?
C19 O4 C17 C18 -177.9(3) . . . . ?
C15 C16 C17 O4 -179.0(4) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
Y2 O3 C18 C13 42.7(5) . . . . ?
Y1 O3 C18 C13 -124.7(3) . . . . ?
Y2 O3 C18 C17 -140.9(3) . . . . ?
Y1 O3 C18 C17 51.7(4) . . . . ?
C14 C13 C18 O3 173.4(4) . . . . ?
C12 C13 C18 O3 -5.1(6) . . . . ?
C14 C13 C18 C17 -3.1(6) . . . . ?
C12 C13 C18 C17 178.5(4) . . . . ?
O4 C17 C18 O3 4.4(5) . . . . ?
C16 C17 C18 O3 -174.9(4) . . . . ?
O4 C17 C18 C13 -178.9(3) . . . . ?
C16 C17 C18 C13 1.8(6) . . . . ?
C25 C20 C21 C22 1.8(7) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C21 C20 C25 C24 -1.7(6) . . . . ?
C21 C20 C25 C26 179.2(4) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C23 C24 C25 C26 179.7(4) . . . . ?
Y1 O5 C26 C27 3.1(6) . . . . ?
Y1 O5 C26 C25 -176.1(2) . . . . ?
C20 C25 C26 O5 14.6(6) . . . . ?
C24 C25 C26 O5 -164.4(4) . . . . ?
C20 C25 C26 C27 -164.6(4) . . . . ?
C24 C25 C26 C27 16.4(6) . . . . ?
O5 C26 C27 C28 3.2(7) . . . . ?
C25 C26 C27 C28 -177.7(4) . . . . ?
Y1 O6 C28 C27 -8.4(6) . . . . ?
Y1 O6 C28 C29 170.1(3) . . . . ?
C26 C27 C28 O6 -0.5(7) . . . . ?
C26 C27 C28 C29 -179.0(4) . . . . ?
O6 C28 C29 C34 139.8(4) . . . . ?
C27 C28 C29 C34 -41.6(6) . . . . ?
O6 C28 C29 C30 -40.0(5) . . . . ?
C27 C28 C29 C30 138.6(4) . . . . ?
C34 C29 C30 C31 2.4(6) . . . . ?
C28 C29 C30 C31 -177.8(4) . . . . ?
C29 C30 C31 C32 -2.6(7) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
C32 C33 C34 C29 -1.9(7) . . . . ?
C30 C29 C34 C33 -0.2(6) . . . . ?
C28 C29 C34 C33 180.0(4) . . . . ?
C40 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 C38 0.4(10) . . . . ?
C36 C37 C38 C39 -0.4(10) . . . . ?
C37 C38 C39 C40 0.6(9) . . . . ?
C36 C35 C40 C39 0.7(8) . . . . ?
C36 C35 C40 C41 178.1(5) . . . . ?
C38 C39 C40 C35 -0.7(8) . . . . ?
C38 C39 C40 C41 -178.1(5) . . . . ?
Y1 O7 C41 C42 -8.2(7) . . . . ?
Y1 O7 C41 C40 172.2(3) . . . . ?
C35 C40 C41 O7 6.3(6) . . . . ?
C39 C40 C41 O7 -176.4(4) . . . . ?
C35 C40 C41 C42 -173.3(4) . . . . ?
C39 C40 C41 C42 3.9(7) . . . . ?
O7 C41 C42 C43 -5.7(7) . . . . ?
C40 C41 C42 C43 173.9(4) . . . . ?
Y1 O8 C43 C42 19.9(7) . . . . ?
Y1 O8 C43 C44 -159.3(3) . . . . ?
C41 C42 C43 O8 0.4(7) . . . . ?
C41 C42 C43 C44 179.6(4) . . . . ?
O8 C43 C44 C45 -168.2(4) . . . . ?
C42 C43 C44 C45 12.5(6) . . . . ?
O8 C43 C44 C49 13.3(6) . . . . ?
C42 C43 C44 C49 -165.9(4) . . . . ?
C49 C44 C45 C46 0.1(7) . . . . ?
C43 C44 C45 C46 -178.3(4) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C46 C47 C48 C49 -0.1(7) . . . . ?
C45 C44 C49 C48 -0.1(7) . . . . ?
C43 C44 C49 C48 178.4(4) . . . . ?
C47 C48 C49 C44 0.1(7) . . . . ?
C55 C50 C51 C52 1.3(8) . . . . ?
C50 C51 C52 C53 1.3(8) . . . . ?
C51 C52 C53 C54 -2.8(9) . . . . ?
C52 C53 C54 C55 1.7(9) . . . . ?
C51 C50 C55 C54 -2.3(7) . . . . ?
C51 C50 C55 C56 177.4(4) . . . . ?
C53 C54 C55 C50 0.8(8) . . . . ?
C53 C54 C55 C56 -178.9(5) . . . . ?
Y2 O9 C56 C57 7.5(6) . . . . ?
Y2 O9 C56 C55 -170.7(3) . . . . ?
C50 C55 C56 O9 13.8(6) . . . . ?
C54 C55 C56 O9 -166.5(4) . . . . ?
C50 C55 C56 C57 -164.5(4) . . . . ?
C54 C55 C56 C57 15.3(6) . . . . ?
O9 C56 C57 C58 -0.3(7) . . . . ?
C55 C56 C57 C58 177.8(4) . . . . ?
Y2 O10 C58 C57 -3.0(7) . . . . ?
Y2 O10 C58 C59 175.9(3) . . . . ?
C56 C57 C58 O10 -1.8(7) . . . . ?
C56 C57 C58 C59 179.3(4) . . . . ?
O10 C58 C59 C60 -166.9(4) . . . . ?
C57 C58 C59 C60 12.1(6) . . . . ?
O10 C58 C59 C64 10.9(6) . . . . ?
C57 C58 C59 C64 -170.1(4) . . . . ?
C64 C59 C60 C61 -0.9(7) . . . . ?
C58 C59 C60 C61 176.9(4) . . . . ?
C59 C60 C61 C62 0.3(8) . . . . ?
C60 C61 C62 C63 0.6(8) . . . . ?
C61 C62 C63 C64 -0.9(7) . . . . ?
C62 C63 C64 C59 0.3(7) . . . . ?
C60 C59 C64 C63 0.6(6) . . . . ?
C58 C59 C64 C63 -177.3(4) . . . . ?
C70 C65 C66 C67 -0.3(7) . . . . ?
C65 C66 C67 C68 1.8(7) . . . . ?
C66 C67 C68 C69 -1.8(7) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C66 C65 C70 C69 -1.0(6) . . . . ?
C66 C65 C70 C71 176.3(4) . . . . ?
C68 C69 C70 C65 1.0(6) . . . . ?
C68 C69 C70 C71 -176.3(4) . . . . ?
Y2 O11 C71 C72 16.1(6) . . . . ?
Y2 O11 C71 C70 -159.9(3) . . . . ?
C65 C70 C71 O11 28.4(5) . . . . ?
C69 C70 C71 O11 -154.3(4) . . . . ?
C65 C70 C71 C72 -147.8(4) . . . . ?
C69 C70 C71 C72 29.5(6) . . . . ?
O11 C71 C72 C73 4.9(7) . . . . ?
C70 C71 C72 C73 -179.2(4) . . . . ?
Y2 O12 C73 C72 -43.6(5) . . . . ?
Y2 O12 C73 C74 134.4(3) . . . . ?
C71 C72 C73 O12 9.9(6) . . . . ?
C71 C72 C73 C74 -168.0(4) . . . . ?
O12 C73 C74 C79 -169.7(4) . . . . ?
C72 C73 C74 C79 8.4(6) . . . . ?
O12 C73 C74 C75 5.2(5) . . . . ?
C72 C73 C74 C75 -176.8(4) . . . . ?
C79 C74 C75 C76 -0.2(6) . . . . ?
C73 C74 C75 C76 -175.4(4) . . . . ?
C74 C75 C76 C77 0.1(7) . . . . ?
C75 C76 C77 C78 0.0(7) . . . . ?
C76 C77 C78 C79 0.1(7) . . . . ?
C77 C78 C79 C74 -0.2(7) . . . . ?
C75 C74 C79 C78 0.3(6) . . . . ?
C73 C74 C79 C78 175.2(4) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 1939553'
loop_
_audit_author_name
_audit_author_address
'huanhuan chenhuanhuan' 'Tianjin University'
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-01-16 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            'C80 H68 Ho2 N2 O13'
_chemical_formula_weight         1595.22

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'
Ho Ho -0.2175 4.6783 '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                   13.528(3)
_cell_length_b                   13.842(3)
_cell_length_c                   19.619(4)
_cell_angle_alpha                80.83(3)
_cell_angle_beta                 83.21(3)
_cell_angle_gamma                68.06(3)
_cell_volume                     3357.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8721
_cell_measurement_theta_min      1.5986
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1600
_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    2.408
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8876
_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            32513
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0443
_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       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_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             11833
_reflns_number_gt                10211
_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)+(0.0405P)²+6.1509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11833
_refine_ls_number_parameters     878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
Ho1 Ho 0.62639(2) 0.24086(2) 0.20827(2) 0.02504(8) Uani 1 1 d . . . . .
Ho2 Ho 0.45185(2) 0.49832(2) 0.28315(2) 0.02135(8) Uani 1 1 d . . . . .
O1 O 0.5277(3) 0.1381(3) 0.3014(2) 0.0332(9) Uani 1 1 d . . . . .
O2 O 0.5341(3) 0.3197(3) 0.30538(18) 0.0238(8) Uani 1 1 d . . . . .
O3 O 0.5710(3) 0.4264(3) 0.19238(18) 0.0241(8) Uani 1 1 d . . . . .
O4 O 0.5821(3) 0.3792(3) 0.0675(2) 0.0345(9) Uani 1 1 d . . . . .
O5 O 0.7669(3) 0.2253(3) 0.12890(19) 0.0271(8) Uani 1 1 d . . . . .
O6 O 0.6176(3) 0.1268(3) 0.1389(2) 0.0303(9) Uani 1 1 d . . . . .
O7 O 0.7538(3) 0.2609(3) 0.2688(2) 0.0319(9) Uani 1 1 d . . . . .
O8 O 0.7367(3) 0.0766(3) 0.2517(2) 0.0332(9) Uani 1 1 d . . . . .
O9 O 0.3406(3) 0.4368(3) 0.36546(19) 0.0283(9) Uani 1 1 d . . . . .
O10 O 0.3417(3) 0.6371(3) 0.3417(2) 0.0319(9) Uani 1 1 d . . . . .
O11 O 0.3286(3) 0.4817(3) 0.21713(18) 0.0243(8) Uani 1 1 d . . . . .
O12 O 0.3981(3) 0.6488(3) 0.20233(19) 0.0276(8) Uani 1 1 d . . . . .
O13 O 0.4422(3) 0.2919(3) 0.1807(2) 0.0324(9) Uani 1 1 d . . . . .
H13 H 0.397110 0.352634 0.200938 0.039 Uiso 1 1 calc R U . . .
N1 N 0.5533(4) 0.4636(4) 0.3873(2) 0.0279(10) Uani 1 1 d . . . . .
N2 N 0.5940(4) 0.5733(4) 0.2734(2) 0.0317(11) Uani 1 1 d . . . . .
C1 C 0.5262(6) 0.0362(5) 0.2963(4) 0.0496(18) Uani 1 1 d . . . . .
H1A H 0.595938 -0.017499 0.307136 0.074 Uiso 1 1 calc R U . . .
H1B H 0.510872 0.033595 0.249206 0.074 Uiso 1 1 calc R U . . .
H1C H 0.470822 0.023033 0.329169 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5441(4) 0.1562(4) 0.3661(3) 0.0292(13) Uani 1 1 d . . . . .
C3 C 0.5581(5) 0.0842(5) 0.4251(3) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.555791 0.016696 0.424057 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5758(5) 0.1131(5) 0.4858(3) 0.0464(17) Uani 1 1 d . . . . .
H4 H 0.584701 0.065232 0.527124 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5804(5) 0.2107(5) 0.4867(3) 0.0423(16) Uani 1 1 d . . . . .
H5 H 0.592925 0.228827 0.528769 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5671(5) 0.2836(5) 0.4273(3) 0.0342(14) Uani 1 1 d . . . . .
C7 C 0.5461(4) 0.2577(4) 0.3655(3) 0.0243(12) Uani 1 1 d . . . . .
C8 C 0.5815(5) 0.3813(5) 0.4312(3) 0.0369(14) Uani 1 1 d . . . . .
H8 H 0.615223 0.384212 0.470285 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5808(7) 0.5520(5) 0.3997(4) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.521582 0.597907 0.427966 0.067 Uiso 1 1 calc R U . . .
H9B H 0.645163 0.524525 0.426687 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6011(8) 0.6143(7) 0.3368(4) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.680365 0.578030 0.337079 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6052(12) 0.7125(8) 0.3368(5) 0.126(5) Uani 1 1 d . . . . .
H11A H 0.632380 0.715297 0.380278 0.189 Uiso 1 1 calc R U . . .
H11B H 0.533387 0.765805 0.332193 0.189 Uiso 1 1 calc R U . . .
H11C H 0.652758 0.726050 0.297863 0.189 Uiso 1 1 calc R U . . .
C12 C 0.6596(5) 0.5790(5) 0.2219(3) 0.0374(15) Uani 1 1 d . . . . .
H12 H 0.709053 0.610334 0.227890 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6673(4) 0.5431(4) 0.1550(3) 0.0322(13) Uani 1 1 d . . . . .
C14 C 0.7273(5) 0.5802(5) 0.1007(3) 0.0388(15) Uani 1 1 d . . . . .
H14 H 0.761063 0.625658 0.109589 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7381(5) 0.5526(5) 0.0364(3) 0.0411(16) Uani 1 1 d . . . . .
H15 H 0.779055 0.578578 0.000683 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6886(5) 0.4854(5) 0.0223(3) 0.0391(15) Uani 1 1 d . . . . .
H16 H 0.694166 0.467489 -0.023135 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6321(4) 0.4459(4) 0.0750(3) 0.0298(13) Uani 1 1 d . . . . .
C18 C 0.6209(4) 0.4731(4) 0.1429(3) 0.0269(12) Uani 1 1 d . . . . .
C19 C 0.5937(5) 0.3453(5) 0.0011(3) 0.0418(16) Uani 1 1 d . . . . .
H19A H 0.557624 0.405302 -0.032481 0.063 Uiso 1 1 calc R U . . .
H19B H 0.561870 0.291753 0.003532 0.063 Uiso 1 1 calc R U . . .
H19C H 0.669778 0.315602 -0.013482 0.063 Uiso 1 1 calc R U . . .
C20 C 0.9600(5) 0.2329(5) 0.0725(3) 0.0352(14) Uani 1 1 d . . . . .
H20 H 0.932267 0.259959 0.115172 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0524(5) 0.2455(5) 0.0389(3) 0.0429(16) Uani 1 1 d . . . . .
H21 H 1.088213 0.280091 0.059310 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0917(5) 0.2080(5) -0.0235(3) 0.0400(15) Uani 1 1 d . . . . .
H22 H 1.154478 0.216632 -0.046095 0.048 Uiso 1 1 calc R U . . .
C23 C 1.0400(5) 0.1579(5) -0.0535(3) 0.0417(16) Uani 1 1 d . . . . .
H23 H 1.066193 0.133428 -0.097081 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9492(5) 0.1432(5) -0.0196(3) 0.0348(14) Uani 1 1 d . . . . .
H24 H 0.914601 0.107256 -0.039623 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9092(4) 0.1810(4) 0.0434(3) 0.0266(12) Uani 1 1 d . . . . .
C26 C 0.8100(4) 0.1687(4) 0.0811(3) 0.0263(12) Uani 1 1 d . . . . .
C27 C 0.7722(4) 0.0955(4) 0.0626(3) 0.0292(12) Uani 1 1 d . . . . .
H27 H 0.812907 0.054618 0.027368 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6806(4) 0.0775(4) 0.0910(3) 0.0260(12) Uani 1 1 d . . . . .
C29 C 0.6530(4) -0.0041(4) 0.0663(3) 0.0262(12) Uani 1 1 d . . . . .
C30 C 0.6150(4) -0.0702(4) 0.1128(3) 0.0326(13) Uani 1 1 d . . . . .
H30 H 0.604243 -0.060510 0.160296 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5924(5) -0.1495(5) 0.0922(3) 0.0397(15) Uani 1 1 d . . . . .
H31 H 0.569771 -0.196002 0.125641 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6025(5) -0.1618(5) 0.0227(3) 0.0376(15) Uani 1 1 d . . . . .
H32 H 0.585627 -0.215549 0.007929 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6378(5) -0.0944(5) -0.0250(3) 0.0411(15) Uani 1 1 d . . . . .
H33 H 0.644006 -0.101506 -0.072866 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6641(5) -0.0163(5) -0.0036(3) 0.0325(13) Uani 1 1 d . . . . .
H34 H 0.689499 0.028621 -0.036590 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8565(5) 0.3614(6) 0.3244(4) 0.0494(18) Uani 1 1 d . . . . .
H35 H 0.787430 0.399092 0.307930 0.059 Uiso 1 1 calc R U . . .
C36 C 0.9077(6) 0.4142(7) 0.3525(4) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.873072 0.486977 0.356181 0.077 Uiso 1 1 calc R U . . .
C37 C 1.0085(6) 0.3616(7) 0.3752(4) 0.062(2) Uani 1 1 d . . . . .
H37 H 1.043554 0.397781 0.394632 0.074 Uiso 1 1 calc R U . . .
C38 C 1.0579(6) 0.2578(6) 0.3697(4) 0.058(2) Uani 1 1 d . . . . .
H38 H 1.128254 0.221917 0.384435 0.070 Uiso 1 1 calc R U . . .
C39 C 1.0065(5) 0.2029(6) 0.3426(4) 0.0483(17) Uani 1 1 d . . . . .
H39 H 1.041416 0.129940 0.339635 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9035(4) 0.2557(5) 0.3197(3) 0.0319(13) Uani 1 1 d . . . . .
C41 C 0.8430(4) 0.2022(5) 0.2906(3) 0.0281(12) Uani 1 1 d . . . . .
C42 C 0.8866(4) 0.0926(5) 0.2910(3) 0.0340(14) Uani 1 1 d . . . . .
H42 H 0.957236 0.055757 0.305043 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8306(4) 0.0353(5) 0.2718(3) 0.0289(13) Uani 1 1 d . . . . .
C44 C 0.8815(4) -0.0812(4) 0.2724(3) 0.0299(13) Uani 1 1 d . . . . .
C45 C 0.9757(5) -0.1423(5) 0.3045(3) 0.0377(14) Uani 1 1 d . . . . .
H45 H 1.010288 -0.110096 0.327955 0.045 Uiso 1 1 calc R U . . .
C46 C 1.0192(5) -0.2502(5) 0.3023(3) 0.0399(15) Uani 1 1 d . . . . .
H46 H 1.083193 -0.291073 0.324388 0.048 Uiso 1 1 calc R U . . .
C47 C 0.9703(5) -0.2984(5) 0.2682(3) 0.0459(17) Uani 1 1 d . . . . .
H47 H 1.000314 -0.372058 0.266901 0.055 Uiso 1 1 calc R U . . .
C48 C 0.8776(5) -0.2387(5) 0.2362(3) 0.0449(16) Uani 1 1 d . . . . .
H48 H 0.844001 -0.271274 0.212234 0.054 Uiso 1 1 calc R U . . .
C49 C 0.8329(5) -0.1313(5) 0.2389(3) 0.0408(15) Uani 1 1 d . . . . .
H49 H 0.768085 -0.091273 0.217403 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2897(5) 0.2863(5) 0.4555(3) 0.0389(15) Uani 1 1 d . . . . .
H50 H 0.348445 0.264767 0.422549 0.047 Uiso 1 1 calc R U . . .
C51 C 0.2586(5) 0.2108(5) 0.4985(4) 0.0487(18) Uani 1 1 d . . . . .
H51 H 0.296892 0.138422 0.495002 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1731(6) 0.2403(6) 0.5457(4) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.153614 0.188611 0.576053 0.066 Uiso 1 1 calc R U . . .
C53 C 0.1156(7) 0.3451(6) 0.5490(4) 0.059(2) Uani 1 1 d . . . . .
H53 H 0.053649 0.366187 0.579574 0.070 Uiso 1 1 calc R U . . .
C54 C 0.1484(6) 0.4206(5) 0.5073(3) 0.0468(17) Uani 1 1 d . . . . .
H54 H 0.109941 0.492837 0.511091 0.056 Uiso 1 1 calc R U . . .
C55 C 0.2363(4) 0.3918(4) 0.4602(3) 0.0278(12) Uani 1 1 d . . . . .
C56 C 0.2746(4) 0.4699(4) 0.4148(3) 0.0261(12) Uani 1 1 d . . . . .
C57 C 0.2392(4) 0.5738(4) 0.4310(3) 0.0302(13) Uani 1 1 d . . . . .
H57 H 0.189762 0.591683 0.469748 0.036 Uiso 1 1 calc R U . . .
C58 C 0.2726(4) 0.6520(4) 0.3932(3) 0.0278(12) Uani 1 1 d . . . . .
C59 C 0.2284(4) 0.7609(4) 0.4140(3) 0.0274(12) Uani 1 1 d . . . . .
C60 C 0.1689(5) 0.7864(5) 0.4758(3) 0.0380(15) Uani 1 1 d . . . . .
H60 H 0.151874 0.733451 0.506372 0.046 Uiso 1 1 calc R U . . .
C61 C 0.1339(5) 0.8872(5) 0.4939(3) 0.0447(16) Uani 1 1 d . . . . .
H61 H 0.094236 0.903108 0.536601 0.054 Uiso 1 1 calc R U . . .
C62 C 0.1578(5) 0.9644(5) 0.4486(3) 0.0417(16) Uani 1 1 d . . . . .
H62 H 0.134926 1.033716 0.460426 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2142(5) 0.9410(5) 0.3867(3) 0.0357(14) Uani 1 1 d . . . . .
H63 H 0.228766 0.994631 0.355433 0.043 Uiso 1 1 calc R U . . .
C64 C 0.2499(4) 0.8404(4) 0.3698(3) 0.0302(13) Uani 1 1 d . . . . .
H64 H 0.290013 0.825095 0.327163 0.036 Uiso 1 1 calc R U . . .
C65 C 0.1500(4) 0.4276(4) 0.2104(3) 0.0320(13) Uani 1 1 d . . . . .
H65 H 0.194730 0.391675 0.247291 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0698(5) 0.3940(5) 0.1979(3) 0.0410(15) Uani 1 1 d . . . . .
H66 H 0.060226 0.335473 0.226444 0.049 Uiso 1 1 calc R U . . .
C67 C 0.0045(5) 0.4441(5) 0.1452(4) 0.0425(16) Uani 1 1 d . . . . .
H67 H -0.051139 0.421672 0.137504 0.051 Uiso 1 1 calc R U . . .
C68 C 0.0202(5) 0.5282(5) 0.1028(3) 0.0370(14) Uani 1 1 d . . . . .
H68 H -0.023835 0.562489 0.065309 0.044 Uiso 1 1 calc R U . . .
C69 C 0.0998(4) 0.5623(4) 0.1150(3) 0.0302(13) Uani 1 1 d . . . . .
H69 H 0.109849 0.620162 0.085885 0.036 Uiso 1 1 calc R U . . .
C70 C 0.1654(4) 0.5124(4) 0.1698(3) 0.0262(12) Uani 1 1 d . . . . .
C71 C 0.2483(4) 0.5508(4) 0.1867(3) 0.0255(12) Uani 1 1 d . . . . .
C72 C 0.2312(4) 0.6571(4) 0.1716(3) 0.0280(12) Uani 1 1 d . . . . .
H72 H 0.166952 0.702090 0.151183 0.034 Uiso 1 1 calc R U . . .
C73 C 0.3038(4) 0.7019(4) 0.1850(3) 0.0242(12) Uani 1 1 d . . . . .
C74 C 0.2698(4) 0.8187(4) 0.1805(3) 0.0245(12) Uani 1 1 d . . . . .
C75 C 0.3442(5) 0.8616(5) 0.1904(3) 0.0342(14) Uani 1 1 d . . . . .
H75 H 0.416244 0.816905 0.196855 0.041 Uiso 1 1 calc R U . . .
C76 C 0.3148(6) 0.9688(5) 0.1910(3) 0.0423(16) Uani 1 1 d . . . . .
H76 H 0.367239 0.996770 0.196490 0.051 Uiso 1 1 calc R U . . .
C77 C 0.2107(6) 1.0347(5) 0.1839(3) 0.0435(16) Uani 1 1 d . . . . .
H77 H 0.190712 1.107871 0.185429 0.052 Uiso 1 1 calc R U . . .
C78 C 0.1353(5) 0.9938(5) 0.1743(3) 0.0381(15) Uani 1 1 d . . . . .
H78 H 0.063292 1.039093 0.168610 0.046 Uiso 1 1 calc R U . . .
C79 C 0.1642(5) 0.8870(4) 0.1731(3) 0.0308(13) Uani 1 1 d . . . . .
H79 H 0.111416 0.859694 0.167185 0.037 Uiso 1 1 calc R U . . .
C80 C 0.3869(6) 0.2569(8) 0.1442(6) 0.127(6) Uani 1 1 d . . . . .
H80A H 0.435155 0.192949 0.125428 0.191 Uiso 1 1 calc R U . . .
H80B H 0.355094 0.310882 0.106023 0.191 Uiso 1 1 calc R U . . .
H80C H 0.330253 0.241496 0.174450 0.191 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 O5 2.277(4) . ?
Ho1 O6 2.286(4) . ?
Ho1 O8 2.296(4) . ?
Ho1 O7 2.324(4) . ?
Ho1 O2 2.337(4) . ?
Ho1 O3 2.369(4) . ?
Ho1 O13 2.426(4) . ?
Ho1 O1 2.675(4) . ?
Ho2 O2 2.292(3) . ?
Ho2 O10 2.321(4) . ?
Ho2 O11 2.325(3) . ?
Ho2 O3 2.334(4) . ?
Ho2 O12 2.339(4) . ?
Ho2 O9 2.354(4) . ?
Ho2 N1 2.478(4) . ?
Ho2 N2 2.480(5) . ?
O1 C2 1.390(7) . ?
O1 C1 1.438(7) . ?
O2 C7 1.331(6) . ?
O3 C18 1.337(6) . ?
O4 C17 1.366(7) . ?
O4 C19 1.427(7) . ?
O5 C26 1.264(6) . ?
O6 C28 1.286(6) . ?
O7 C41 1.256(6) . ?
O8 C43 1.265(6) . ?
O9 C56 1.255(6) . ?
O10 C58 1.280(6) . ?
O11 C71 1.283(6) . ?
O12 C73 1.267(6) . ?
O13 C80 1.347(8) . ?
O13 H13 0.9500 . ?
N1 C8 1.276(7) . ?
N1 C9 1.467(7) . ?
N2 C12 1.276(7) . ?
N2 C10 1.474(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(8) . ?
C2 C7 1.415(7) . ?
C3 C4 1.389(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(8) . ?
C6 C8 1.451(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.449(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.381(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.455(8) . ?
C12 H12 0.9500 . ?
C13 C18 1.397(8) . ?
C13 C14 1.411(8) . ?
C14 C15 1.353(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.381(8) . ?
C20 C21 1.400(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.508(7) . ?
C26 C27 1.402(8) . ?
C27 C28 1.391(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.477(7) . ?
C29 C30 1.381(8) . ?
C29 C34 1.391(8) . ?
C30 C31 1.372(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.374(9) . ?
C35 C36 1.384(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.355(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.498(8) . ?
C41 C42 1.407(8) . ?
C42 C43 1.397(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.497(8) . ?
C44 C49 1.392(8) . ?
C44 C45 1.396(8) . ?
C45 C46 1.391(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(9) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.379(8) . ?
C50 C51 1.394(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.494(7) . ?
C56 C57 1.412(8) . ?
C57 C58 1.398(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.504(8) . ?
C59 C64 1.387(8) . ?
C59 C60 1.392(8) . ?
C60 C61 1.386(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.372(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.379(8) . ?
C65 C66 1.389(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.364(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.387(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.496(7) . ?
C71 C72 1.389(7) . ?
C72 C73 1.409(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.498(7) . ?
C74 C75 1.391(8) . ?
C74 C79 1.396(8) . ?
C75 C76 1.386(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.371(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.384(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
O5 Ho1 O6 75.79(13) . . ?
O5 Ho1 O8 82.13(14) . . ?
O6 Ho1 O8 73.38(14) . . ?
O5 Ho1 O7 76.14(13) . . ?
O6 Ho1 O7 137.85(13) . . ?
O8 Ho1 O7 72.15(14) . . ?
O5 Ho1 O2 145.32(12) . . ?
O6 Ho1 O2 138.88(13) . . ?
O8 Ho1 O2 104.95(13) . . ?
O7 Ho1 O2 74.09(13) . . ?
O5 Ho1 O3 91.77(13) . . ?
O6 Ho1 O3 131.19(13) . . ?
O8 Ho1 O3 152.45(13) . . ?
O7 Ho1 O3 80.30(13) . . ?
O2 Ho1 O3 66.08(12) . . ?
O5 Ho1 O13 124.93(13) . . ?
O6 Ho1 O13 71.63(13) . . ?
O8 Ho1 O13 126.73(13) . . ?
O7 Ho1 O13 150.28(13) . . ?
O2 Ho1 O13 78.37(13) . . ?
O3 Ho1 O13 78.50(13) . . ?
O5 Ho1 O1 145.71(12) . . ?
O6 Ho1 O1 82.44(13) . . ?
O8 Ho1 O1 66.27(13) . . ?
O7 Ho1 O1 104.77(13) . . ?
O2 Ho1 O1 61.02(12) . . ?
O3 Ho1 O1 122.40(12) . . ?
O13 Ho1 O1 70.37(13) . . ?
O5 Ho1 Ho2 124.48(9) . . ?
O6 Ho1 Ho2 141.19(9) . . ?
O8 Ho1 Ho2 136.13(10) . . ?
O7 Ho1 Ho2 80.94(10) . . ?
O2 Ho1 Ho2 32.87(9) . . ?
O3 Ho1 Ho2 34.29(8) . . ?
O13 Ho1 Ho2 69.81(9) . . ?
O1 Ho1 Ho2 88.84(8) . . ?
O2 Ho2 O10 138.34(13) . . ?
O2 Ho2 O11 91.82(12) . . ?
O10 Ho2 O11 100.15(13) . . ?
O2 Ho2 O3 67.38(12) . . ?
O10 Ho2 O3 153.37(13) . . ?
O11 Ho2 O3 82.52(12) . . ?
O2 Ho2 O12 148.86(13) . . ?
O10 Ho2 O12 72.20(13) . . ?
O11 Ho2 O12 72.84(13) . . ?
O3 Ho2 O12 83.55(13) . . ?
O2 Ho2 O9 72.66(13) . . ?
O10 Ho2 O9 71.82(13) . . ?
O11 Ho2 O9 76.23(13) . . ?
O3 Ho2 O9 133.70(12) . . ?
O12 Ho2 O9 126.61(12) . . ?
O2 Ho2 N1 73.23(14) . . ?
O10 Ho2 N1 80.05(15) . . ?
O11 Ho2 N1 155.20(14) . . ?
O3 Ho2 N1 108.50(14) . . ?
O12 Ho2 N1 129.31(14) . . ?
O9 Ho2 N1 80.40(14) . . ?
O2 Ho2 N2 106.66(14) . . ?
O10 Ho2 N2 88.65(15) . . ?
O11 Ho2 N2 140.89(14) . . ?
O3 Ho2 N2 73.85(14) . . ?
O12 Ho2 N2 73.89(14) . . ?
O9 Ho2 N2 141.79(15) . . ?
N1 Ho2 N2 63.72(15) . . ?
O2 Ho2 Ho1 33.60(9) . . ?
O10 Ho2 Ho1 171.71(9) . . ?
O11 Ho2 Ho1 80.27(9) . . ?
O3 Ho2 Ho1 34.88(9) . . ?
O12 Ho2 Ho1 115.57(9) . . ?
O9 Ho2 Ho1 100.40(9) . . ?
N1 Ho2 Ho1 96.08(11) . . ?
N2 Ho2 Ho1 96.23(12) . . ?
C2 O1 C1 116.6(5) . . ?
C2 O1 Ho1 106.6(3) . . ?
C1 O1 Ho1 124.7(4) . . ?
C7 O2 Ho2 129.7(3) . . ?
C7 O2 Ho1 116.3(3) . . ?
Ho2 O2 Ho1 113.53(14) . . ?
C18 O3 Ho2 128.8(3) . . ?
C18 O3 Ho1 119.4(3) . . ?
Ho2 O3 Ho1 110.83(14) . . ?
C17 O4 C19 117.0(5) . . ?
C26 O5 Ho1 135.2(3) . . ?
C28 O6 Ho1 134.0(3) . . ?
C41 O7 Ho1 135.6(4) . . ?
C43 O8 Ho1 136.6(4) . . ?
C56 O9 Ho2 137.7(3) . . ?
C58 O10 Ho2 138.0(4) . . ?
C71 O11 Ho2 131.4(3) . . ?
C73 O12 Ho2 126.8(3) . . ?
C80 O13 Ho1 136.8(4) . . ?
C80 O13 H13 111.6 . . ?
Ho1 O13 H13 111.6 . . ?
C8 N1 C9 117.1(5) . . ?
C8 N1 Ho2 128.7(4) . . ?
C9 N1 Ho2 114.2(4) . . ?
C12 N2 C10 118.3(5) . . ?
C12 N2 Ho2 128.3(4) . . ?
C10 N2 Ho2 113.4(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 125.0(5) . . ?
C3 C2 C7 122.7(5) . . ?
O1 C2 C7 112.3(5) . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 C8 118.1(6) . . ?
C7 C6 C8 122.6(5) . . ?
O2 C7 C6 124.6(5) . . ?
O2 C7 C2 117.6(5) . . ?
C6 C7 C2 117.7(5) . . ?
N1 C8 C6 126.2(5) . . ?
N1 C8 H8 116.9 . . ?
C6 C8 H8 116.9 . . ?
C10 C9 N1 113.5(5) . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 122.3(7) . . ?
C11 C10 N2 123.2(7) . . ?
C9 C10 N2 113.3(5) . . ?
C11 C10 H10 93.6 . . ?
C9 C10 H10 93.6 . . ?
N2 C10 H10 93.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 127.5(5) . . ?
N2 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
C18 C13 C14 119.5(6) . . ?
C18 C13 C12 123.5(5) . . ?
C14 C13 C12 117.0(6) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O4 C17 C16 124.5(5) . . ?
O4 C17 C18 114.1(5) . . ?
C16 C17 C18 121.4(6) . . ?
O3 C18 C13 123.8(5) . . ?
O3 C18 C17 118.0(5) . . ?
C13 C18 C17 118.1(5) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.8(6) . . ?
C25 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C20 C25 C24 119.7(5) . . ?
C20 C25 C26 118.3(5) . . ?
C24 C25 C26 122.0(5) . . ?
O5 C26 C27 124.1(5) . . ?
O5 C26 C25 116.6(5) . . ?
C27 C26 C25 119.2(5) . . ?
C28 C27 C26 125.9(5) . . ?
C28 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
O6 C28 C27 124.1(5) . . ?
O6 C28 C29 116.9(5) . . ?
C27 C28 C29 119.0(5) . . ?
C30 C29 C34 118.5(5) . . ?
C30 C29 C28 120.1(5) . . ?
C34 C29 C28 121.4(5) . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 119.0(6) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 119.9(6) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C40 C35 C36 121.3(6) . . ?
C40 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.8(7) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.9(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 118.0(6) . . ?
C35 C40 C41 119.0(5) . . ?
C39 C40 C41 123.0(6) . . ?
O7 C41 C42 124.9(5) . . ?
O7 C41 C40 115.7(5) . . ?
C42 C41 C40 119.4(5) . . ?
C43 C42 C41 123.0(5) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
O8 C43 C42 123.7(5) . . ?
O8 C43 C44 115.6(5) . . ?
C42 C43 C44 120.7(5) . . ?
C49 C44 C45 118.1(6) . . ?
C49 C44 C43 118.3(5) . . ?
C45 C44 C43 123.5(5) . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.4(6) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.4(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 121.0(6) . . ?
C48 C49 H49 119.5 . . ?
C44 C49 H49 119.5 . . ?
C55 C50 C51 120.9(6) . . ?
C55 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 120.4(7) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.5(6) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 119.9(7) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 121.1(7) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C50 C55 C54 117.9(5) . . ?
C50 C55 C56 119.2(5) . . ?
C54 C55 C56 122.9(5) . . ?
O9 C56 C57 123.9(5) . . ?
O9 C56 C55 116.8(5) . . ?
C57 C56 C55 119.2(5) . . ?
C58 C57 C56 123.8(5) . . ?
C58 C57 H57 118.1 . . ?
C56 C57 H57 118.1 . . ?
O10 C58 C57 124.2(5) . . ?
O10 C58 C59 116.2(5) . . ?
C57 C58 C59 119.6(5) . . ?
C64 C59 C60 117.8(5) . . ?
C64 C59 C58 118.3(5) . . ?
C60 C59 C58 123.8(5) . . ?
C61 C60 C59 121.6(6) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C62 118.9(6) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 121.1(5) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C70 C65 C66 120.8(6) . . ?
C70 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C67 C66 C65 120.7(6) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 119.4(6) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 120.2(6) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.5(5) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C65 C70 C69 118.3(5) . . ?
C65 C70 C71 119.8(5) . . ?
C69 C70 C71 121.8(5) . . ?
O11 C71 C72 125.1(5) . . ?
O11 C71 C70 116.1(5) . . ?
C72 C71 C70 118.8(5) . . ?
C71 C72 C73 123.7(5) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 H72 118.2 . . ?
O12 C73 C72 123.9(5) . . ?
O12 C73 C74 116.3(5) . . ?
C72 C73 C74 119.8(5) . . ?
C75 C74 C79 117.6(5) . . ?
C75 C74 C73 119.0(5) . . ?
C79 C74 C73 123.2(5) . . ?
C76 C75 C74 121.0(6) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C75 120.7(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 119.3(6) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
C77 C78 C79 120.3(6) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C74 121.1(6) . . ?
C78 C79 H79 119.5 . . ?
C74 C79 H79 119.5 . . ?
O13 C80 H80A 109.5 . . ?
O13 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O13 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C1 O1 C2 C3 -0.4(8) . . . . ?
Ho1 O1 C2 C3 -144.8(5) . . . . ?
C1 O1 C2 C7 178.9(5) . . . . ?
Ho1 O1 C2 C7 34.5(5) . . . . ?
O1 C2 C3 C4 178.8(6) . . . . ?
C7 C2 C3 C4 -0.5(9) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C4 C5 C6 C7 1.5(10) . . . . ?
C4 C5 C6 C8 -175.2(6) . . . . ?
Ho2 O2 C7 C6 -38.2(7) . . . . ?
Ho1 O2 C7 C6 133.7(5) . . . . ?
Ho2 O2 C7 C2 145.8(4) . . . . ?
Ho1 O2 C7 C2 -42.3(6) . . . . ?
C5 C6 C7 O2 -178.6(5) . . . . ?
C8 C6 C7 O2 -2.1(9) . . . . ?
C5 C6 C7 C2 -2.7(8) . . . . ?
C8 C6 C7 C2 173.8(5) . . . . ?
C3 C2 C7 O2 178.5(5) . . . . ?
O1 C2 C7 O2 -0.9(7) . . . . ?
C3 C2 C7 C6 2.2(8) . . . . ?
O1 C2 C7 C6 -177.1(5) . . . . ?
C9 N1 C8 C6 -176.8(6) . . . . ?
Ho2 N1 C8 C6 5.0(9) . . . . ?
C5 C6 C8 N1 -165.7(6) . . . . ?
C7 C6 C8 N1 17.8(10) . . . . ?
C8 N1 C9 C10 148.4(7) . . . . ?
Ho2 N1 C9 C10 -33.2(9) . . . . ?
N1 C9 C10 C11 165.6(10) . . . . ?
N1 C9 C10 N2 -2.3(11) . . . . ?
C12 N2 C10 C11 49.6(13) . . . . ?
Ho2 N2 C10 C11 -131.1(10) . . . . ?
C12 N2 C10 C9 -142.7(7) . . . . ?
Ho2 N2 C10 C9 36.7(9) . . . . ?
C10 N2 C12 C13 179.6(6) . . . . ?
Ho2 N2 C12 C13 0.3(9) . . . . ?
N2 C12 C13 C18 -16.7(10) . . . . ?
N2 C12 C13 C14 164.9(6) . . . . ?
C18 C13 C14 C15 2.4(9) . . . . ?
C12 C13 C14 C15 -179.1(6) . . . . ?
C13 C14 C15 C16 0.1(9) . . . . ?
C14 C15 C16 C17 -1.9(9) . . . . ?
C19 O4 C17 C16 2.8(8) . . . . ?
C19 O4 C17 C18 -177.6(5) . . . . ?
C15 C16 C17 O4 -179.2(5) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
Ho2 O3 C18 C13 42.4(7) . . . . ?
Ho1 O3 C18 C13 -125.0(5) . . . . ?
Ho2 O3 C18 C17 -140.9(4) . . . . ?
Ho1 O3 C18 C17 51.6(5) . . . . ?
C14 C13 C18 O3 173.7(5) . . . . ?
C12 C13 C18 O3 -4.7(8) . . . . ?
C14 C13 C18 C17 -3.0(8) . . . . ?
C12 C13 C18 C17 178.6(5) . . . . ?
O4 C17 C18 O3 4.7(7) . . . . ?
C16 C17 C18 O3 -175.7(5) . . . . ?
O4 C17 C18 C13 -178.4(5) . . . . ?
C16 C17 C18 C13 1.2(8) . . . . ?
C25 C20 C21 C22 1.2(9) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
C21 C20 C25 C24 -1.1(9) . . . . ?
C21 C20 C25 C26 179.8(5) . . . . ?
C23 C24 C25 C20 -0.2(8) . . . . ?
C23 C24 C25 C26 178.8(5) . . . . ?
Ho1 O5 C26 C27 3.0(8) . . . . ?
Ho1 O5 C26 C25 -176.0(3) . . . . ?
C20 C25 C26 O5 14.6(7) . . . . ?
C24 C25 C26 O5 -164.4(5) . . . . ?
C20 C25 C26 C27 -164.4(5) . . . . ?
C24 C25 C26 C27 16.6(8) . . . . ?
O5 C26 C27 C28 3.1(9) . . . . ?
C25 C26 C27 C28 -178.0(5) . . . . ?
Ho1 O6 C28 C27 -9.2(8) . . . . ?
Ho1 O6 C28 C29 169.9(3) . . . . ?
C26 C27 C28 O6 0.1(9) . . . . ?
C26 C27 C28 C29 -179.0(5) . . . . ?
O6 C28 C29 C30 -40.3(7) . . . . ?
C27 C28 C29 C30 138.8(6) . . . . ?
O6 C28 C29 C34 139.5(5) . . . . ?
C27 C28 C29 C34 -41.3(8) . . . . ?
C34 C29 C30 C31 2.7(8) . . . . ?
C28 C29 C30 C31 -177.4(5) . . . . ?
C29 C30 C31 C32 -3.2(9) . . . . ?
C30 C31 C32 C33 1.3(9) . . . . ?
C31 C32 C33 C34 0.9(9) . . . . ?
C30 C29 C34 C33 -0.5(8) . . . . ?
C28 C29 C34 C33 179.7(5) . . . . ?
C32 C33 C34 C29 -1.3(9) . . . . ?
C40 C35 C36 C37 1.4(12) . . . . ?
C35 C36 C37 C38 0.2(13) . . . . ?
C36 C37 C38 C39 -1.4(12) . . . . ?
C37 C38 C39 C40 1.0(12) . . . . ?
C36 C35 C40 C39 -1.8(10) . . . . ?
C36 C35 C40 C41 178.3(6) . . . . ?
C38 C39 C40 C35 0.6(10) . . . . ?
C38 C39 C40 C41 -179.5(6) . . . . ?
Ho1 O7 C41 C42 -9.6(9) . . . . ?
Ho1 O7 C41 C40 172.2(4) . . . . ?
C35 C40 C41 O7 3.7(8) . . . . ?
C39 C40 C41 O7 -176.2(6) . . . . ?
C35 C40 C41 C42 -174.6(6) . . . . ?
C39 C40 C41 C42 5.5(9) . . . . ?
O7 C41 C42 C43 -5.2(9) . . . . ?
C40 C41 C42 C43 172.9(5) . . . . ?
Ho1 O8 C43 C42 19.6(9) . . . . ?
Ho1 O8 C43 C44 -159.0(4) . . . . ?
C41 C42 C43 O8 0.7(9) . . . . ?
C41 C42 C43 C44 179.2(5) . . . . ?
O8 C43 C44 C49 12.6(8) . . . . ?
C42 C43 C44 C49 -166.0(5) . . . . ?
O8 C43 C44 C45 -167.9(5) . . . . ?
C42 C43 C44 C45 13.5(8) . . . . ?
C49 C44 C45 C46 0.3(9) . . . . ?
C43 C44 C45 C46 -179.2(5) . . . . ?
C44 C45 C46 C47 0.2(9) . . . . ?
C45 C46 C47 C48 0.0(9) . . . . ?
C46 C47 C48 C49 -0.8(10) . . . . ?
C47 C48 C49 C44 1.3(10) . . . . ?
C45 C44 C49 C48 -1.1(9) . . . . ?
C43 C44 C49 C48 178.4(6) . . . . ?
C55 C50 C51 C52 0.9(10) . . . . ?
C50 C51 C52 C53 2.2(11) . . . . ?
C51 C52 C53 C54 -3.9(12) . . . . ?
C52 C53 C54 C55 2.5(12) . . . . ?
C51 C50 C55 C54 -2.3(9) . . . . ?
C51 C50 C55 C56 177.9(6) . . . . ?
C53 C54 C55 C50 0.6(10) . . . . ?
C53 C54 C55 C56 -179.6(6) . . . . ?
Ho2 O9 C56 C57 7.2(9) . . . . ?
Ho2 O9 C56 C55 -170.1(3) . . . . ?
C50 C55 C56 O9 13.5(8) . . . . ?
C54 C55 C56 O9 -166.3(6) . . . . ?
C50 C55 C56 C57 -163.9(5) . . . . ?
C54 C55 C56 C57 16.2(8) . . . . ?
O9 C56 C57 C58 0.8(9) . . . . ?
C55 C56 C57 C58 178.1(5) . . . . ?
Ho2 O10 C58 C57 -3.1(9) . . . . ?
Ho2 O10 C58 C59 175.3(3) . . . . ?
C56 C57 C58 O10 -2.8(9) . . . . ?
C56 C57 C58 C59 178.9(5) . . . . ?
O10 C58 C59 C64 11.2(7) . . . . ?
C57 C58 C59 C64 -170.3(5) . . . . ?
O10 C58 C59 C60 -167.3(5) . . . . ?
C57 C58 C59 C60 11.2(8) . . . . ?
C64 C59 C60 C61 -1.4(9) . . . . ?
C58 C59 C60 C61 177.1(6) . . . . ?
C59 C60 C61 C62 0.9(10) . . . . ?
C60 C61 C62 C63 0.6(10) . . . . ?
C61 C62 C63 C64 -1.6(10) . . . . ?
C62 C63 C64 C59 1.1(9) . . . . ?
C60 C59 C64 C63 0.4(8) . . . . ?
C58 C59 C64 C63 -178.2(5) . . . . ?
C70 C65 C66 C67 0.1(10) . . . . ?
C65 C66 C67 C68 1.3(10) . . . . ?
C66 C67 C68 C69 -1.5(10) . . . . ?
C67 C68 C69 C70 0.3(9) . . . . ?
C66 C65 C70 C69 -1.3(8) . . . . ?
C66 C65 C70 C71 176.6(5) . . . . ?
C68 C69 C70 C65 1.1(8) . . . . ?
C68 C69 C70 C71 -176.7(5) . . . . ?
Ho2 O11 C71 C72 17.3(8) . . . . ?
Ho2 O11 C71 C70 -159.5(3) . . . . ?
C65 C70 C71 O11 28.6(7) . . . . ?
C69 C70 C71 O11 -153.6(5) . . . . ?
C65 C70 C71 C72 -148.5(5) . . . . ?
C69 C70 C71 C72 29.3(8) . . . . ?
O11 C71 C72 C73 3.5(9) . . . . ?
C70 C71 C72 C73 -179.8(5) . . . . ?
Ho2 O12 C73 C72 -43.9(7) . . . . ?
Ho2 O12 C73 C74 134.8(4) . . . . ?
C71 C72 C73 O12 10.9(9) . . . . ?
C71 C72 C73 C74 -167.7(5) . . . . ?
O12 C73 C74 C75 4.6(7) . . . . ?
C72 C73 C74 C75 -176.8(5) . . . . ?
O12 C73 C74 C79 -169.4(5) . . . . ?
C72 C73 C74 C79 9.3(8) . . . . ?
C79 C74 C75 C76 -1.7(8) . . . . ?
C73 C74 C75 C76 -176.0(5) . . . . ?
C74 C75 C76 C77 1.9(9) . . . . ?
C75 C76 C77 C78 -1.5(10) . . . . ?
C76 C77 C78 C79 1.0(9) . . . . ?
C77 C78 C79 C74 -0.9(9) . . . . ?
C75 C74 C79 C78 1.2(8) . . . . ?
C73 C74 C79 C78 175.2(5) . . . . ?

_refine_diff_density_max         1.198
_refine_diff_density_min         -1.539
_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_Yb
_database_code_depnum_ccdc_archive 'CCDC 1939554'
loop_
_audit_author_name
_audit_author_address
'huanhuan chenhuanhuan' 'Tianjin University'
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-01-16 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            'C80 H68 N2 O13 Yb2'
_chemical_formula_weight         1611.44

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      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                   13.568(3)
_cell_length_b                   13.924(3)
_cell_length_c                   19.669(4)
_cell_angle_alpha                81.13(3)
_cell_angle_beta                 82.97(3)
_cell_angle_gamma                67.30(3)
_cell_volume                     3378.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8719
_cell_measurement_theta_min      1.5963
_cell_measurement_theta_max      27.9544

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1612
_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    2.819
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7743
_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            29159
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11804
_reflns_number_gt                9720
_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)+(0.0899P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11804
_refine_ls_number_parameters     879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Yb1 Yb 0.62803(2) 0.23731(2) 0.20899(2) 0.02559(12) Uani 1 1 d . . . . .
Yb2 Yb 0.45403(2) 0.49374(2) 0.28276(2) 0.02173(12) Uani 1 1 d . . . . .
O1 O 0.5264(4) 0.1375(4) 0.3005(2) 0.0317(11) Uani 1 1 d . . . . .
O2 O 0.5357(3) 0.3164(3) 0.3043(2) 0.0241(10) Uani 1 1 d . . . . .
O3 O 0.5716(3) 0.4213(3) 0.1920(2) 0.0239(10) Uani 1 1 d . . . . .
O4 O 0.5803(4) 0.3746(4) 0.0664(2) 0.0351(12) Uani 1 1 d . . . . .
O5 O 0.7655(4) 0.2236(4) 0.1305(2) 0.0274(10) Uani 1 1 d . . . . .
O6 O 0.6201(3) 0.1251(4) 0.1401(2) 0.0299(11) Uani 1 1 d . . . . .
O7 O 0.7527(3) 0.2592(4) 0.2681(2) 0.0305(11) Uani 1 1 d . . . . .
O8 O 0.7364(4) 0.0754(4) 0.2524(3) 0.0342(12) Uani 1 1 d . . . . .
O9 O 0.3439(4) 0.4343(4) 0.3635(2) 0.0302(11) Uani 1 1 d . . . . .
O10 O 0.3446(4) 0.6331(4) 0.3405(2) 0.0300(11) Uani 1 1 d . . . . .
O11 O 0.3306(4) 0.4781(3) 0.2194(2) 0.0272(10) Uani 1 1 d . . . . .
O12 O 0.4004(3) 0.6411(3) 0.2025(2) 0.0272(10) Uani 1 1 d . . . . .
O13 O 0.4461(4) 0.2886(4) 0.1811(3) 0.0338(12) Uani 1 1 d . . . . .
H13 H 0.399125 0.345481 0.204784 0.041 Uiso 1 1 calc R U . . .
N1 N 0.5535(5) 0.4612(4) 0.3863(3) 0.0291(13) Uani 1 1 d . . . . .
N2 N 0.5928(5) 0.5685(5) 0.2732(3) 0.0335(14) Uani 1 1 d . . . . .
C1 C 0.5225(7) 0.0358(6) 0.2949(4) 0.047(2) Uani 1 1 d . . . . .
H1A H 0.591693 -0.019594 0.305666 0.071 Uiso 1 1 calc R U . . .
H1B H 0.507202 0.033890 0.247841 0.071 Uiso 1 1 calc R U . . .
H1C H 0.466076 0.024898 0.327492 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5442(5) 0.1542(5) 0.3646(3) 0.0277(15) Uani 1 1 d . . . . .
C3 C 0.5587(6) 0.0834(6) 0.4236(4) 0.0371(18) Uani 1 1 d . . . . .
H3 H 0.555402 0.016708 0.422747 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5781(7) 0.1104(6) 0.4838(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.589238 0.061622 0.524264 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5815(7) 0.2074(7) 0.4857(4) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.593225 0.225239 0.527897 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5680(6) 0.2814(6) 0.4259(4) 0.0341(17) Uani 1 1 d . . . . .
C7 C 0.5476(5) 0.2547(5) 0.3639(3) 0.0277(15) Uani 1 1 d . . . . .
C8 C 0.5810(6) 0.3783(6) 0.4298(4) 0.0393(19) Uani 1 1 d . . . . .
H8 H 0.613653 0.381090 0.469156 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5774(8) 0.5497(7) 0.3998(4) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.641017 0.523519 0.427271 0.066 Uiso 1 1 calc R U . . .
H9B H 0.516261 0.595872 0.427324 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5982(10) 0.6114(8) 0.3350(4) 0.065(3) Uani 1 1 d . . . . .
H10 H 0.677673 0.574220 0.335502 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6030(14) 0.7092(9) 0.3357(6) 0.134(7) Uani 1 1 d . . . . .
H11A H 0.629360 0.711384 0.379442 0.201 Uiso 1 1 calc R U . . .
H11B H 0.531293 0.763598 0.330888 0.201 Uiso 1 1 calc R U . . .
H11C H 0.651623 0.721588 0.297361 0.201 Uiso 1 1 calc R U . . .
C12 C 0.6584(6) 0.5730(6) 0.2216(4) 0.0385(18) Uani 1 1 d . . . . .
H12 H 0.708829 0.602402 0.227662 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6649(6) 0.5381(6) 0.1541(4) 0.0340(17) Uani 1 1 d . . . . .
C14 C 0.7251(6) 0.5750(6) 0.1006(4) 0.0392(18) Uani 1 1 d . . . . .
H14 H 0.758597 0.619933 0.109664 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7355(7) 0.5464(6) 0.0357(5) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.776510 0.571446 -0.000065 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6864(6) 0.4809(7) 0.0217(4) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.691685 0.463556 -0.023798 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6301(5) 0.4413(5) 0.0740(4) 0.0333(17) Uani 1 1 d . . . . .
C18 C 0.6200(5) 0.4689(5) 0.1428(3) 0.0267(15) Uani 1 1 d . . . . .
C19 C 0.5925(6) 0.3412(6) -0.0005(4) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.565471 0.402698 -0.034726 0.065 Uiso 1 1 calc R U . . .
H19B H 0.551885 0.296240 -0.000264 0.065 Uiso 1 1 calc R U . . .
H19C H 0.668414 0.301904 -0.012342 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9593(6) 0.2337(6) 0.0723(4) 0.0388(18) Uani 1 1 d . . . . .
H20 H 0.932563 0.260104 0.115368 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0501(6) 0.2457(7) 0.0386(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 1.086256 0.279103 0.059071 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0888(6) 0.2095(6) -0.0246(4) 0.043(2) Uani 1 1 d . . . . .
H22 H 1.151155 0.218380 -0.047342 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0383(6) 0.1613(6) -0.0544(4) 0.0384(18) Uani 1 1 d . . . . .
H23 H 1.064175 0.137816 -0.098393 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9478(6) 0.1464(6) -0.0200(4) 0.0356(17) Uani 1 1 d . . . . .
H24 H 0.913696 0.110712 -0.040201 0.043 Uiso 1 1 calc R U . . .
C25 C 0.9071(5) 0.1833(5) 0.0436(3) 0.0250(14) Uani 1 1 d . . . . .
C26 C 0.8098(5) 0.1665(5) 0.0822(3) 0.0247(15) Uani 1 1 d . . . . .
C27 C 0.7735(5) 0.0952(5) 0.0631(4) 0.0312(16) Uani 1 1 d . . . . .
H27 H 0.814152 0.054767 0.027374 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6830(5) 0.0780(5) 0.0917(3) 0.0253(15) Uani 1 1 d . . . . .
C29 C 0.6544(5) -0.0049(5) 0.0665(4) 0.0275(15) Uani 1 1 d . . . . .
C30 C 0.6182(6) -0.0718(6) 0.1136(4) 0.0373(18) Uani 1 1 d . . . . .
H30 H 0.608007 -0.062682 0.161179 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5973(6) -0.1506(6) 0.0922(4) 0.0369(18) Uani 1 1 d . . . . .
H31 H 0.575760 -0.197436 0.125244 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6073(6) -0.1625(6) 0.0228(4) 0.0385(18) Uani 1 1 d . . . . .
H32 H 0.591872 -0.216720 0.008049 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6401(6) -0.0943(6) -0.0250(4) 0.0380(18) Uani 1 1 d . . . . .
H33 H 0.645152 -0.100394 -0.072895 0.046 Uiso 1 1 calc R U . . .
C34 C 0.6654(6) -0.0176(6) -0.0028(4) 0.0352(17) Uani 1 1 d . . . . .
H34 H 0.690629 0.026940 -0.035462 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8538(6) 0.3577(7) 0.3269(5) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.782869 0.394415 0.313207 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9065(8) 0.4110(9) 0.3541(6) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.872419 0.484146 0.357156 0.086 Uiso 1 1 calc R U . . .
C37 C 1.0077(8) 0.3566(9) 0.3762(5) 0.062(3) Uani 1 1 d . . . . .
H37 H 1.042063 0.392334 0.396123 0.074 Uiso 1 1 calc R U . . .
C38 C 1.0601(8) 0.2519(8) 0.3700(5) 0.062(3) Uani 1 1 d . . . . .
H38 H 1.130789 0.215007 0.384099 0.074 Uiso 1 1 calc R U . . .
C39 C 1.0055(7) 0.2010(7) 0.3420(4) 0.048(2) Uani 1 1 d . . . . .
H39 H 1.039857 0.128115 0.338234 0.057 Uiso 1 1 calc R U . . .
C40 C 0.9038(6) 0.2536(6) 0.3200(3) 0.0336(17) Uani 1 1 d . . . . .
C41 C 0.8421(5) 0.1991(6) 0.2906(3) 0.0275(15) Uani 1 1 d . . . . .
C42 C 0.8867(6) 0.0899(6) 0.2911(4) 0.0347(17) Uani 1 1 d . . . . .
H42 H 0.957741 0.052980 0.304687 0.042 Uiso 1 1 calc R U . . .
C43 C 0.8305(5) 0.0330(6) 0.2724(3) 0.0297(16) Uani 1 1 d . . . . .
C44 C 0.8820(5) -0.0838(6) 0.2734(4) 0.0313(16) Uani 1 1 d . . . . .
C45 C 0.9764(6) -0.1464(6) 0.3064(4) 0.0378(18) Uani 1 1 d . . . . .
H45 H 1.011258 -0.115266 0.330079 0.045 Uiso 1 1 calc R U . . .
C46 C 1.0182(6) -0.2549(6) 0.3040(4) 0.045(2) Uani 1 1 d . . . . .
H46 H 1.081322 -0.297156 0.326729 0.054 Uiso 1 1 calc R U . . .
C47 C 0.9705(6) -0.3005(6) 0.2701(4) 0.0398(19) Uani 1 1 d . . . . .
H47 H 1.000917 -0.374103 0.268285 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8775(7) -0.2404(6) 0.2380(4) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.844618 -0.273136 0.214059 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8319(6) -0.1338(6) 0.2402(4) 0.0407(19) Uani 1 1 d . . . . .
H49 H 0.766602 -0.093787 0.219236 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2909(6) 0.2854(6) 0.4531(4) 0.0410(19) Uani 1 1 d . . . . .
H50 H 0.350019 0.262716 0.420233 0.049 Uiso 1 1 calc R U . . .
C51 C 0.2586(7) 0.2104(7) 0.4962(5) 0.054(2) Uani 1 1 d . . . . .
H51 H 0.294695 0.137811 0.491719 0.065 Uiso 1 1 calc R U . . .
C52 C 0.1744(8) 0.2434(8) 0.5445(4) 0.058(3) Uani 1 1 d . . . . .
H52 H 0.155074 0.192801 0.575262 0.070 Uiso 1 1 calc R U . . .
C53 C 0.1178(8) 0.3475(8) 0.5494(5) 0.065(3) Uani 1 1 d . . . . .
H53 H 0.057586 0.368940 0.581676 0.078 Uiso 1 1 calc R U . . .
C54 C 0.1491(7) 0.4226(7) 0.5065(4) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.110220 0.495064 0.510044 0.059 Uiso 1 1 calc R U . . .
C55 C 0.2378(6) 0.3915(6) 0.4581(4) 0.0319(16) Uani 1 1 d . . . . .
C56 C 0.2764(5) 0.4686(5) 0.4137(3) 0.0256(15) Uani 1 1 d . . . . .
C57 C 0.2426(6) 0.5723(6) 0.4293(4) 0.0321(16) Uani 1 1 d . . . . .
H57 H 0.194198 0.591192 0.468551 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2748(5) 0.6483(6) 0.3914(3) 0.0286(16) Uani 1 1 d . . . . .
C59 C 0.2305(5) 0.7593(5) 0.4121(3) 0.0273(15) Uani 1 1 d . . . . .
C60 C 0.1693(6) 0.7857(6) 0.4748(4) 0.0401(19) Uani 1 1 d . . . . .
H60 H 0.150546 0.734354 0.505148 0.048 Uiso 1 1 calc R U . . .
C61 C 0.1368(7) 0.8868(6) 0.4917(4) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.098509 0.903929 0.534789 0.057 Uiso 1 1 calc R U . . .
C62 C 0.1592(7) 0.9621(6) 0.4472(4) 0.047(2) Uani 1 1 d . . . . .
H62 H 0.134010 1.031671 0.458818 0.056 Uiso 1 1 calc R U . . .
C63 C 0.2183(6) 0.9386(6) 0.3850(4) 0.0383(18) Uani 1 1 d . . . . .
H63 H 0.234485 0.991273 0.354536 0.046 Uiso 1 1 calc R U . . .
C64 C 0.2537(6) 0.8365(5) 0.3679(4) 0.0306(16) Uani 1 1 d . . . . .
H64 H 0.294090 0.819797 0.325405 0.037 Uiso 1 1 calc R U . . .
C65 C 0.1527(6) 0.4243(6) 0.2124(4) 0.0346(17) Uani 1 1 d . . . . .
H65 H 0.198580 0.388205 0.248622 0.042 Uiso 1 1 calc R U . . .
C66 C 0.0716(6) 0.3913(6) 0.2006(4) 0.0425(19) Uani 1 1 d . . . . .
H66 H 0.061959 0.333759 0.229333 0.051 Uiso 1 1 calc R U . . .
C67 C 0.0063(6) 0.4414(6) 0.1481(4) 0.0398(19) Uani 1 1 d . . . . .
H67 H -0.048716 0.418905 0.140416 0.048 Uiso 1 1 calc R U . . .
C68 C 0.0207(6) 0.5257(6) 0.1058(4) 0.044(2) Uani 1 1 d . . . . .
H68 H -0.024415 0.560980 0.069174 0.053 Uiso 1 1 calc R U . . .
C69 C 0.0996(5) 0.5569(6) 0.1176(4) 0.0307(16) Uani 1 1 d . . . . .
H69 H 0.110262 0.613357 0.088119 0.037 Uiso 1 1 calc R U . . .
C70 C 0.1661(5) 0.5074(5) 0.1725(3) 0.0235(14) Uani 1 1 d . . . . .
C71 C 0.2500(5) 0.5455(5) 0.1885(3) 0.0234(14) Uani 1 1 d . . . . .
C72 C 0.2319(5) 0.6528(5) 0.1734(3) 0.0278(15) Uani 1 1 d . . . . .
H72 H 0.166855 0.698474 0.154027 0.033 Uiso 1 1 calc R U . . .
C73 C 0.3053(5) 0.6951(5) 0.1856(3) 0.0200(13) Uani 1 1 d . . . . .
C74 C 0.2721(5) 0.8134(5) 0.1798(3) 0.0257(15) Uani 1 1 d . . . . .
C75 C 0.3488(6) 0.8533(6) 0.1884(4) 0.0374(18) Uani 1 1 d . . . . .
H75 H 0.420784 0.806696 0.194266 0.045 Uiso 1 1 calc R U . . .
C76 C 0.3217(7) 0.9605(6) 0.1886(4) 0.0420(19) Uani 1 1 d . . . . .
H76 H 0.375144 0.987087 0.192983 0.050 Uiso 1 1 calc R U . . .
C77 C 0.2165(7) 1.0278(6) 0.1823(4) 0.045(2) Uani 1 1 d . . . . .
H77 H 0.197488 1.100908 0.183053 0.054 Uiso 1 1 calc R U . . .
C78 C 0.1393(6) 0.9899(6) 0.1751(4) 0.0402(19) Uani 1 1 d . . . . .
H78 H 0.067298 1.037434 0.170963 0.048 Uiso 1 1 calc R U . . .
C79 C 0.1642(6) 0.8821(5) 0.1737(4) 0.0346(17) Uani 1 1 d . . . . .
H79 H 0.110204 0.856449 0.168814 0.041 Uiso 1 1 calc R U . . .
C80 C 0.3927(8) 0.2578(10) 0.1405(7) 0.116(6) Uani 1 1 d . . . . .
H80A H 0.430630 0.183092 0.135872 0.174 Uiso 1 1 calc R U . . .
H80B H 0.388581 0.298382 0.094789 0.174 Uiso 1 1 calc R U . . .
H80C H 0.320145 0.269785 0.161329 0.174 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 O5 2.238(4) . ?
Yb1 O6 2.260(4) . ?
Yb1 O8 2.264(5) . ?
Yb1 O2 2.300(4) . ?
Yb1 O7 2.302(4) . ?
Yb1 O3 2.354(4) . ?
Yb1 O13 2.399(5) . ?
Yb1 O1 2.678(5) . ?
Yb1 C7 3.121(7) . ?
Yb2 O2 2.277(4) . ?
Yb2 O11 2.298(4) . ?
Yb2 O10 2.302(5) . ?
Yb2 O12 2.315(4) . ?
Yb2 O3 2.316(4) . ?
Yb2 O9 2.327(5) . ?
Yb2 N2 2.456(6) . ?
Yb2 N1 2.468(5) . ?
O1 C2 1.383(8) . ?
O1 C1 1.457(8) . ?
O2 C7 1.330(8) . ?
O3 C18 1.338(8) . ?
O4 C17 1.375(9) . ?
O4 C19 1.433(8) . ?
O5 C26 1.272(8) . ?
O6 C28 1.275(8) . ?
O7 C41 1.264(8) . ?
O8 C43 1.266(8) . ?
O9 C56 1.276(8) . ?
O10 C58 1.275(8) . ?
O11 C71 1.281(8) . ?
O12 C73 1.272(7) . ?
O13 C80 1.354(10) . ?
O13 H13 0.9500 . ?
N1 C8 1.283(9) . ?
N1 C9 1.458(9) . ?
N2 C12 1.275(9) . ?
N2 C10 1.455(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(10) . ?
C2 C7 1.416(9) . ?
C3 C4 1.378(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(10) . ?
C6 C8 1.442(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.485(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.391(12) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.464(10) . ?
C12 H12 0.9500 . ?
C13 C18 1.379(10) . ?
C13 C14 1.408(10) . ?
C14 C15 1.372(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.441(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.383(10) . ?
C20 C25 1.384(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.521(9) . ?
C26 C27 1.381(9) . ?
C27 C28 1.377(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.516(9) . ?
C29 C34 1.384(9) . ?
C29 C30 1.394(10) . ?
C30 C31 1.368(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.363(11) . ?
C35 C36 1.405(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.535(9) . ?
C41 C42 1.402(10) . ?
C42 C43 1.404(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.500(10) . ?
C44 C49 1.410(10) . ?
C44 C45 1.410(10) . ?
C45 C46 1.399(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.351(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.385(10) . ?
C50 C51 1.410(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.409(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.490(9) . ?
C56 C57 1.407(9) . ?
C57 C58 1.379(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.528(9) . ?
C59 C64 1.385(10) . ?
C59 C60 1.414(10) . ?
C60 C61 1.385(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.362(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.356(10) . ?
C65 C66 1.400(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.364(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.356(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.408(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.511(9) . ?
C71 C72 1.406(9) . ?
C72 C73 1.398(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.520(9) . ?
C74 C75 1.394(10) . ?
C74 C79 1.414(9) . ?
C75 C76 1.393(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.380(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.409(10) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
O5 Yb1 O6 76.31(16) . . ?
O5 Yb1 O8 83.74(17) . . ?
O6 Yb1 O8 73.83(17) . . ?
O5 Yb1 O2 144.83(15) . . ?
O6 Yb1 O2 138.84(16) . . ?
O8 Yb1 O2 104.57(17) . . ?
O5 Yb1 O7 76.13(16) . . ?
O6 Yb1 O7 138.68(16) . . ?
O8 Yb1 O7 73.09(17) . . ?
O2 Yb1 O7 73.97(16) . . ?
O5 Yb1 O3 90.37(16) . . ?
O6 Yb1 O3 130.22(17) . . ?
O8 Yb1 O3 153.04(16) . . ?
O2 Yb1 O3 66.61(15) . . ?
O7 Yb1 O3 79.96(16) . . ?
O5 Yb1 O13 124.09(17) . . ?
O6 Yb1 O13 71.14(16) . . ?
O8 Yb1 O13 126.43(17) . . ?
O2 Yb1 O13 78.63(16) . . ?
O7 Yb1 O13 150.06(16) . . ?
O3 Yb1 O13 78.26(16) . . ?
O5 Yb1 O1 147.11(15) . . ?
O6 Yb1 O1 82.09(16) . . ?
O8 Yb1 O1 66.43(16) . . ?
O2 Yb1 O1 61.21(15) . . ?
O7 Yb1 O1 106.22(16) . . ?
O3 Yb1 O1 122.50(14) . . ?
O13 Yb1 O1 69.66(17) . . ?
O5 Yb1 C7 145.79(17) . . ?
O6 Yb1 C7 128.43(18) . . ?
O8 Yb1 C7 82.32(18) . . ?
O2 Yb1 C7 22.52(16) . . ?
O7 Yb1 C7 69.96(17) . . ?
O3 Yb1 C7 88.15(17) . . ?
O13 Yb1 C7 88.99(17) . . ?
O1 Yb1 C7 46.37(16) . . ?
O5 Yb1 Yb2 123.22(12) . . ?
O6 Yb1 Yb2 141.10(11) . . ?
O8 Yb1 Yb2 135.81(13) . . ?
O2 Yb1 Yb2 32.97(11) . . ?
O7 Yb1 Yb2 80.16(12) . . ?
O3 Yb1 Yb2 34.56(10) . . ?
O13 Yb1 Yb2 70.25(11) . . ?
O1 Yb1 Yb2 88.97(10) . . ?
C7 Yb1 Yb2 55.38(12) . . ?
O2 Yb2 O11 91.49(16) . . ?
O2 Yb2 O10 138.73(16) . . ?
O11 Yb2 O10 99.78(16) . . ?
O2 Yb2 O12 148.31(16) . . ?
O11 Yb2 O12 72.87(16) . . ?
O10 Yb2 O12 72.29(16) . . ?
O2 Yb2 O3 67.63(16) . . ?
O11 Yb2 O3 82.80(15) . . ?
O10 Yb2 O3 152.83(16) . . ?
O12 Yb2 O3 82.89(16) . . ?
O2 Yb2 O9 72.31(16) . . ?
O11 Yb2 O9 75.12(16) . . ?
O10 Yb2 O9 72.56(16) . . ?
O12 Yb2 O9 126.68(16) . . ?
O3 Yb2 O9 133.29(16) . . ?
O2 Yb2 N2 107.71(18) . . ?
O11 Yb2 N2 141.54(18) . . ?
O10 Yb2 N2 87.52(19) . . ?
O12 Yb2 N2 73.65(18) . . ?
O3 Yb2 N2 74.78(18) . . ?
O9 Yb2 N2 141.95(18) . . ?
O2 Yb2 N1 74.14(17) . . ?
O11 Yb2 N1 154.63(18) . . ?
O10 Yb2 N1 79.38(18) . . ?
O12 Yb2 N1 129.28(17) . . ?
O3 Yb2 N1 109.62(17) . . ?
O9 Yb2 N1 80.55(18) . . ?
N2 Yb2 N1 63.79(19) . . ?
O2 Yb2 Yb1 33.36(11) . . ?
O11 Yb2 Yb1 80.75(11) . . ?
O10 Yb2 Yb1 171.92(12) . . ?
O12 Yb2 Yb1 115.35(12) . . ?
O3 Yb2 Yb1 35.21(11) . . ?
O9 Yb2 Yb1 99.94(12) . . ?
N2 Yb2 Yb1 97.08(14) . . ?
N1 Yb2 Yb1 96.66(13) . . ?
C2 O1 C1 116.7(6) . . ?
C2 O1 Yb1 105.6(4) . . ?
C1 O1 Yb1 125.4(4) . . ?
C7 O2 Yb2 129.9(4) . . ?
C7 O2 Yb1 116.0(4) . . ?
Yb2 O2 Yb1 113.67(19) . . ?
C18 O3 Yb2 127.7(4) . . ?
C18 O3 Yb1 120.9(4) . . ?
Yb2 O3 Yb1 110.24(17) . . ?
C17 O4 C19 116.6(6) . . ?
C26 O5 Yb1 134.9(4) . . ?
C28 O6 Yb1 133.2(4) . . ?
C41 O7 Yb1 134.6(4) . . ?
C43 O8 Yb1 136.7(5) . . ?
C56 O9 Yb2 137.6(4) . . ?
C58 O10 Yb2 137.0(5) . . ?
C71 O11 Yb2 132.8(4) . . ?
C73 O12 Yb2 126.8(4) . . ?
C80 O13 Yb1 136.8(5) . . ?
C80 O13 H13 111.6 . . ?
Yb1 O13 H13 111.6 . . ?
C8 N1 C9 118.1(6) . . ?
C8 N1 Yb2 127.2(5) . . ?
C9 N1 Yb2 114.6(4) . . ?
C12 N2 C10 118.4(7) . . ?
C12 N2 Yb2 127.7(5) . . ?
C10 N2 Yb2 113.9(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 126.0(6) . . ?
C3 C2 C7 122.1(7) . . ?
O1 C2 C7 111.9(6) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.6(7) . . ?
C7 C6 C8 122.7(7) . . ?
C5 C6 C8 118.6(7) . . ?
O2 C7 C2 117.9(6) . . ?
O2 C7 C6 124.1(6) . . ?
C2 C7 C6 118.0(6) . . ?
O2 C7 Yb1 41.5(3) . . ?
C2 C7 Yb1 85.7(4) . . ?
C6 C7 Yb1 143.1(5) . . ?
N1 C8 C6 127.4(7) . . ?
N1 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
N1 C9 C10 111.8(6) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 N2 124.8(9) . . ?
C11 C10 C9 121.0(8) . . ?
N2 C10 C9 113.3(6) . . ?
C11 C10 H10 93.2 . . ?
N2 C10 H10 93.2 . . ?
C9 C10 H10 93.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 127.6(7) . . ?
N2 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
C18 C13 C14 120.7(7) . . ?
C18 C13 C12 123.0(7) . . ?
C14 C13 C12 116.2(7) . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O4 C17 C16 125.0(7) . . ?
O4 C17 C18 114.7(6) . . ?
C16 C17 C18 120.3(7) . . ?
O3 C18 C13 124.7(6) . . ?
O3 C18 C17 117.1(6) . . ?
C13 C18 C17 118.2(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.3(7) . . ?
C21 C20 H20 119.9 . . ?
C25 C20 H20 119.9 . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C20 C25 C24 118.4(6) . . ?
C20 C25 C26 120.1(6) . . ?
C24 C25 C26 121.6(6) . . ?
O5 C26 C27 124.4(6) . . ?
O5 C26 C25 115.3(6) . . ?
C27 C26 C25 120.3(6) . . ?
C28 C27 C26 125.2(7) . . ?
C28 C27 H27 117.4 . . ?
C26 C27 H27 117.4 . . ?
O6 C28 C27 125.3(6) . . ?
O6 C28 C29 115.4(6) . . ?
C27 C28 C29 119.3(6) . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 C28 121.5(7) . . ?
C30 C29 C28 120.0(6) . . ?
C31 C30 C29 120.9(7) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.5(7) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C29 C34 C33 120.9(7) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C40 C35 C36 120.6(8) . . ?
C40 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 119.5(9) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C36 121.4(8) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 117.7(8) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C40 C39 C38 122.0(8) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C35 C40 C39 118.8(7) . . ?
C35 C40 C41 118.3(7) . . ?
C39 C40 C41 122.8(7) . . ?
O7 C41 C42 125.7(6) . . ?
O7 C41 C40 115.3(6) . . ?
C42 C41 C40 119.0(6) . . ?
C41 C42 C43 122.5(7) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
O8 C43 C42 123.3(7) . . ?
O8 C43 C44 116.1(6) . . ?
C42 C43 C44 120.5(6) . . ?
C49 C44 C45 118.3(7) . . ?
C49 C44 C43 117.8(6) . . ?
C45 C44 C43 123.9(7) . . ?
C46 C45 C44 119.4(8) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.1(8) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 120.9(8) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C44 120.1(8) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C55 C50 C51 121.1(7) . . ?
C55 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 119.2(8) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C53 C52 C51 121.4(8) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 119.6(8) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 120.5(8) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 118.1(7) . . ?
C50 C55 C56 119.7(6) . . ?
C54 C55 C56 122.2(7) . . ?
O9 C56 C57 122.7(6) . . ?
O9 C56 C55 116.6(6) . . ?
C57 C56 C55 120.6(6) . . ?
C58 C57 C56 124.5(6) . . ?
C58 C57 H57 117.7 . . ?
C56 C57 H57 117.7 . . ?
O10 C58 C57 125.0(7) . . ?
O10 C58 C59 115.0(6) . . ?
C57 C58 C59 119.9(6) . . ?
C64 C59 C60 119.0(6) . . ?
C64 C59 C58 118.1(6) . . ?
C60 C59 C58 122.9(6) . . ?
C61 C60 C59 119.5(7) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C60 120.6(7) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 121.0(7) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C64 119.1(7) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C59 C64 C63 120.7(7) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C70 C65 C66 120.3(7) . . ?
C70 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 120.4(7) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C68 119.8(7) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C67 119.3(8) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 121.5(7) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C65 C70 C69 118.6(6) . . ?
C65 C70 C71 119.5(6) . . ?
C69 C70 C71 121.9(6) . . ?
O11 C71 C72 124.0(6) . . ?
O11 C71 C70 117.1(6) . . ?
C72 C71 C70 118.7(6) . . ?
C73 C72 C71 122.9(6) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
O12 C73 C72 124.5(6) . . ?
O12 C73 C74 116.0(6) . . ?
C72 C73 C74 119.6(6) . . ?
C75 C74 C79 119.6(7) . . ?
C75 C74 C73 118.2(6) . . ?
C79 C74 C73 121.8(6) . . ?
C76 C75 C74 121.0(7) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C75 119.5(8) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C78 C77 C76 120.4(7) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 121.6(7) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C74 117.8(7) . . ?
C78 C79 H79 121.1 . . ?
C74 C79 H79 121.1 . . ?
O13 C80 H80A 109.5 . . ?
O13 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O13 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C1 O1 C2 C3 0.1(10) . . . . ?
Yb1 O1 C2 C3 -144.4(6) . . . . ?
C1 O1 C2 C7 179.3(6) . . . . ?
Yb1 O1 C2 C7 34.8(6) . . . . ?
O1 C2 C3 C4 178.6(7) . . . . ?
C7 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C4 C5 C6 -1.6(14) . . . . ?
C4 C5 C6 C7 1.8(13) . . . . ?
C4 C5 C6 C8 -175.1(8) . . . . ?
Yb2 O2 C7 C2 145.1(5) . . . . ?
Yb1 O2 C7 C2 -43.4(7) . . . . ?
Yb2 O2 C7 C6 -37.8(9) . . . . ?
Yb1 O2 C7 C6 133.8(6) . . . . ?
Yb2 O2 C7 Yb1 -171.5(7) . . . . ?
C3 C2 C7 O2 178.1(6) . . . . ?
O1 C2 C7 O2 -1.1(9) . . . . ?
C3 C2 C7 C6 0.8(10) . . . . ?
O1 C2 C7 C6 -178.4(6) . . . . ?
C3 C2 C7 Yb1 151.0(6) . . . . ?
O1 C2 C7 Yb1 -28.2(5) . . . . ?
C5 C6 C7 O2 -178.6(7) . . . . ?
C8 C6 C7 O2 -1.8(11) . . . . ?
C5 C6 C7 C2 -1.4(11) . . . . ?
C8 C6 C7 C2 175.4(7) . . . . ?
C5 C6 C7 Yb1 -125.8(8) . . . . ?
C8 C6 C7 Yb1 51.0(12) . . . . ?
C9 N1 C8 C6 -178.2(8) . . . . ?
Yb2 N1 C8 C6 5.3(12) . . . . ?
C7 C6 C8 N1 17.0(13) . . . . ?
C5 C6 C8 N1 -166.3(8) . . . . ?
C8 N1 C9 C10 148.8(9) . . . . ?
Yb2 N1 C9 C10 -34.3(10) . . . . ?
C12 N2 C10 C11 47.9(17) . . . . ?
Yb2 N2 C10 C11 -132.3(13) . . . . ?
C12 N2 C10 C9 -143.1(9) . . . . ?
Yb2 N2 C10 C9 36.6(11) . . . . ?
N1 C9 C10 C11 168.0(13) . . . . ?
N1 C9 C10 N2 -1.5(13) . . . . ?
C10 N2 C12 C13 -177.9(8) . . . . ?
Yb2 N2 C12 C13 2.4(12) . . . . ?
N2 C12 C13 C18 -18.7(12) . . . . ?
N2 C12 C13 C14 164.5(8) . . . . ?
C18 C13 C14 C15 3.1(11) . . . . ?
C12 C13 C14 C15 -180.0(7) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C14 C15 C16 C17 -2.4(12) . . . . ?
C19 O4 C17 C16 2.7(10) . . . . ?
C19 O4 C17 C18 -177.2(6) . . . . ?
C15 C16 C17 O4 -178.7(7) . . . . ?
C15 C16 C17 C18 1.2(11) . . . . ?
Yb2 O3 C18 C13 42.2(9) . . . . ?
Yb1 O3 C18 C13 -124.3(6) . . . . ?
Yb2 O3 C18 C17 -141.0(5) . . . . ?
Yb1 O3 C18 C17 52.5(7) . . . . ?
C14 C13 C18 O3 172.5(6) . . . . ?
C12 C13 C18 O3 -4.2(11) . . . . ?
C14 C13 C18 C17 -4.2(10) . . . . ?
C12 C13 C18 C17 179.1(6) . . . . ?
O4 C17 C18 O3 5.0(8) . . . . ?
C16 C17 C18 O3 -174.9(6) . . . . ?
O4 C17 C18 C13 -178.0(6) . . . . ?
C16 C17 C18 C13 2.1(10) . . . . ?
C25 C20 C21 C22 1.2(12) . . . . ?
C20 C21 C22 C23 -0.2(13) . . . . ?
C21 C22 C23 C24 -1.4(12) . . . . ?
C22 C23 C24 C25 2.0(11) . . . . ?
C21 C20 C25 C24 -0.6(11) . . . . ?
C21 C20 C25 C26 177.6(7) . . . . ?
C23 C24 C25 C20 -0.9(11) . . . . ?
C23 C24 C25 C26 -179.1(6) . . . . ?
Yb1 O5 C26 C27 4.4(10) . . . . ?
Yb1 O5 C26 C25 -177.3(4) . . . . ?
C20 C25 C26 O5 17.7(9) . . . . ?
C24 C25 C26 O5 -164.2(6) . . . . ?
C20 C25 C26 C27 -163.9(7) . . . . ?
C24 C25 C26 C27 14.2(10) . . . . ?
O5 C26 C27 C28 2.2(11) . . . . ?
C25 C26 C27 C28 -176.1(6) . . . . ?
Yb1 O6 C28 C27 -7.9(10) . . . . ?
Yb1 O6 C28 C29 170.5(4) . . . . ?
C26 C27 C28 O6 -0.3(11) . . . . ?
C26 C27 C28 C29 -178.6(6) . . . . ?
O6 C28 C29 C34 140.8(7) . . . . ?
C27 C28 C29 C34 -40.7(9) . . . . ?
O6 C28 C29 C30 -40.6(9) . . . . ?
C27 C28 C29 C30 137.9(7) . . . . ?
C34 C29 C30 C31 2.0(11) . . . . ?
C28 C29 C30 C31 -176.6(7) . . . . ?
C29 C30 C31 C32 -2.8(12) . . . . ?
C30 C31 C32 C33 0.8(12) . . . . ?
C31 C32 C33 C34 1.9(11) . . . . ?
C30 C29 C34 C33 0.7(11) . . . . ?
C28 C29 C34 C33 179.3(6) . . . . ?
C32 C33 C34 C29 -2.6(12) . . . . ?
C40 C35 C36 C37 -2.4(15) . . . . ?
C35 C36 C37 C38 2.4(16) . . . . ?
C36 C37 C38 C39 -1.8(15) . . . . ?
C37 C38 C39 C40 1.3(14) . . . . ?
C36 C35 C40 C39 1.9(13) . . . . ?
C36 C35 C40 C41 179.5(8) . . . . ?
C38 C39 C40 C35 -1.3(13) . . . . ?
C38 C39 C40 C41 -178.9(8) . . . . ?
Yb1 O7 C41 C42 -7.9(11) . . . . ?
Yb1 O7 C41 C40 172.8(4) . . . . ?
C35 C40 C41 O7 7.2(10) . . . . ?
C39 C40 C41 O7 -175.2(7) . . . . ?
C35 C40 C41 C42 -172.1(7) . . . . ?
C39 C40 C41 C42 5.4(10) . . . . ?
O7 C41 C42 C43 -6.6(11) . . . . ?
C40 C41 C42 C43 172.7(6) . . . . ?
Yb1 O8 C43 C42 19.7(11) . . . . ?
Yb1 O8 C43 C44 -158.7(5) . . . . ?
C41 C42 C43 O8 1.3(11) . . . . ?
C41 C42 C43 C44 179.7(6) . . . . ?
O8 C43 C44 C49 12.1(9) . . . . ?
C42 C43 C44 C49 -166.4(7) . . . . ?
O8 C43 C44 C45 -167.0(6) . . . . ?
C42 C43 C44 C45 14.6(10) . . . . ?
C49 C44 C45 C46 1.2(11) . . . . ?
C43 C44 C45 C46 -179.7(6) . . . . ?
C44 C45 C46 C47 0.7(12) . . . . ?
C45 C46 C47 C48 -1.3(12) . . . . ?
C46 C47 C48 C49 -0.2(12) . . . . ?
C47 C48 C49 C44 2.2(12) . . . . ?
C45 C44 C49 C48 -2.7(11) . . . . ?
C43 C44 C49 C48 178.2(7) . . . . ?
C55 C50 C51 C52 -1.2(13) . . . . ?
C50 C51 C52 C53 3.5(15) . . . . ?
C51 C52 C53 C54 -3.1(16) . . . . ?
C52 C53 C54 C55 0.5(15) . . . . ?
C51 C50 C55 C54 -1.2(12) . . . . ?
C51 C50 C55 C56 177.7(7) . . . . ?
C53 C54 C55 C50 1.6(13) . . . . ?
C53 C54 C55 C56 -177.3(8) . . . . ?
Yb2 O9 C56 C57 6.7(10) . . . . ?
Yb2 O9 C56 C55 -170.5(4) . . . . ?
C50 C55 C56 O9 13.5(10) . . . . ?
C54 C55 C56 O9 -167.5(7) . . . . ?
C50 C55 C56 C57 -163.8(7) . . . . ?
C54 C55 C56 C57 15.2(10) . . . . ?
O9 C56 C57 C58 2.4(11) . . . . ?
C55 C56 C57 C58 179.5(6) . . . . ?
Yb2 O10 C58 C57 -1.1(11) . . . . ?
Yb2 O10 C58 C59 175.6(4) . . . . ?
C56 C57 C58 O10 -5.1(11) . . . . ?
C56 C57 C58 C59 178.4(6) . . . . ?
O10 C58 C59 C64 11.4(9) . . . . ?
C57 C58 C59 C64 -171.7(6) . . . . ?
O10 C58 C59 C60 -167.1(6) . . . . ?
C57 C58 C59 C60 9.7(10) . . . . ?
C64 C59 C60 C61 -2.1(11) . . . . ?
C58 C59 C60 C61 176.5(7) . . . . ?
C59 C60 C61 C62 2.9(13) . . . . ?
C60 C61 C62 C63 -2.4(14) . . . . ?
C61 C62 C63 C64 0.9(12) . . . . ?
C60 C59 C64 C63 0.7(10) . . . . ?
C58 C59 C64 C63 -178.0(6) . . . . ?
C62 C63 C64 C59 -0.1(11) . . . . ?
C70 C65 C66 C67 1.1(12) . . . . ?
C65 C66 C67 C68 0.2(12) . . . . ?
C66 C67 C68 C69 0.0(12) . . . . ?
C67 C68 C69 C70 -1.3(11) . . . . ?
C66 C65 C70 C69 -2.4(10) . . . . ?
C66 C65 C70 C71 176.6(6) . . . . ?
C68 C69 C70 C65 2.6(10) . . . . ?
C68 C69 C70 C71 -176.4(6) . . . . ?
Yb2 O11 C71 C72 15.3(10) . . . . ?
Yb2 O11 C71 C70 -160.0(4) . . . . ?
C65 C70 C71 O11 26.7(9) . . . . ?
C69 C70 C71 O11 -154.3(6) . . . . ?
C65 C70 C71 C72 -148.8(7) . . . . ?
C69 C70 C71 C72 30.2(9) . . . . ?
O11 C71 C72 C73 5.6(10) . . . . ?
C70 C71 C72 C73 -179.2(6) . . . . ?
Yb2 O12 C73 C72 -43.6(8) . . . . ?
Yb2 O12 C73 C74 135.4(4) . . . . ?
C71 C72 C73 O12 9.7(10) . . . . ?
C71 C72 C73 C74 -169.3(6) . . . . ?
O12 C73 C74 C75 4.5(9) . . . . ?
C72 C73 C74 C75 -176.4(6) . . . . ?
O12 C73 C74 C79 -168.4(6) . . . . ?
C72 C73 C74 C79 10.7(9) . . . . ?
C79 C74 C75 C76 -2.4(11) . . . . ?
C73 C74 C75 C76 -175.4(6) . . . . ?
C74 C75 C76 C77 2.1(11) . . . . ?
C75 C76 C77 C78 -0.8(12) . . . . ?
C76 C77 C78 C79 -0.1(12) . . . . ?
C77 C78 C79 C74 -0.2(11) . . . . ?
C75 C74 C79 C78 1.4(10) . . . . ?
C73 C74 C79 C78 174.2(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
C80 H80A O6 0.98 2.39 2.921(10) 113.7 . yes
O13 H13 O11 0.95 1.77 2.668(6) 156.7 . yes

_refine_diff_density_max         2.599
_refine_diff_density_min         -1.908
_refine_diff_density_rms         0.292

####################################################################### 
# 
# 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_Er
_database_code_depnum_ccdc_archive 'CCDC 1939552'
loop_
_audit_author_name
_audit_author_address
'huanhuan chenhuanhuan' 'Tianjin University'
_audit_update_record             
;
2020-01-06 deposited with the CCDC.	2020-01-16 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            'C80 H68 Er2 N2 O13'
_chemical_formula_weight         1599.89

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                   13.545(3)
_cell_length_b                   13.888(3)
_cell_length_c                   19.666(4)
_cell_angle_alpha                80.90(3)
_cell_angle_beta                 83.11(3)
_cell_angle_gamma                67.71(3)
_cell_volume                     3372.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      1.0509
_cell_measurement_theta_max      27.8585

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1604
_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    2.540
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7790
_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            32643
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0458
_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       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.051
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_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             11885
_reflns_number_gt                10327
_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)+(0.0968P)²+1.3392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11885
_refine_ls_number_parameters     878
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 1.04741(2) 0.50350(2) 0.71702(2) 0.02170(10) Uani 1 1 d . . . . .
Er2 Er 0.87295(2) 0.76051(2) 0.79152(2) 0.02570(10) Uani 1 1 d . . . . .
O1 O 0.9187(4) 0.6229(4) 0.9324(2) 0.0361(10) Uani 1 1 d . . . . .
O2 O 0.9285(3) 0.5762(3) 0.8080(2) 0.0260(9) Uani 1 1 d . . . . .
O3 O 0.9654(3) 0.6812(3) 0.69517(19) 0.0234(9) Uani 1 1 d . . . . .
O4 O 0.9730(4) 0.8627(3) 0.6990(2) 0.0346(10) Uani 1 1 d . . . . .
O5 O 1.1008(3) 0.3548(3) 0.7974(2) 0.0304(9) Uani 1 1 d . . . . .
O6 O 1.1705(3) 0.5196(3) 0.7822(2) 0.0273(9) Uani 1 1 d . . . . .
O7 O 1.1576(3) 0.3645(3) 0.6590(2) 0.0323(10) Uani 1 1 d . . . . .
O8 O 1.1585(3) 0.5644(3) 0.6353(2) 0.0292(9) Uani 1 1 d . . . . .
O9 O 0.7466(3) 0.7395(3) 0.7317(2) 0.0326(10) Uani 1 1 d . . . . .
O10 O 0.7638(3) 0.9241(3) 0.7476(2) 0.0351(10) Uani 1 1 d . . . . .
O11 O 0.8816(3) 0.8743(3) 0.8609(2) 0.0312(10) Uani 1 1 d . . . . .
O12 O 0.7328(3) 0.7753(3) 0.8704(2) 0.0276(9) Uani 1 1 d . . . . .
O13 O 1.0563(3) 0.7101(3) 0.8191(2) 0.0331(10) Uani 1 1 d . . . . .
H13 H 1.101778 0.650568 0.797649 0.040 Uiso 1 1 calc R U . . .
N1 N 0.9063(4) 0.4293(4) 0.7259(3) 0.0337(12) Uani 1 1 d . . . . .
N2 N 0.9467(4) 0.5378(4) 0.6131(3) 0.0303(12) Uani 1 1 d . . . . .
C1 C 0.9071(6) 0.6559(6) 0.9997(4) 0.0449(18) Uani 1 1 d . . . . .
H1A H 0.831043 0.691004 1.012860 0.067 Uiso 1 1 calc R U . . .
H1B H 0.944179 0.704552 0.998704 0.067 Uiso 1 1 calc R U . . .
H1C H 0.938188 0.594491 1.033492 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8691(5) 0.5556(5) 0.9254(3) 0.0343(15) Uani 1 1 d . . . . .
C3 C 0.8110(5) 0.5154(5) 0.9778(3) 0.0409(17) Uani 1 1 d . . . . .
H3 H 0.804734 0.533584 1.023107 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7631(6) 0.4503(6) 0.9645(4) 0.0447(18) Uani 1 1 d . . . . .
H4 H 0.722600 0.424507 1.000370 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7737(5) 0.4218(5) 0.8990(4) 0.0385(16) Uani 1 1 d . . . . .
H5 H 0.740062 0.376682 0.890013 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8339(5) 0.4591(5) 0.8455(3) 0.0327(14) Uani 1 1 d . . . . .
C7 C 0.8793(4) 0.5288(5) 0.8569(3) 0.0254(13) Uani 1 1 d . . . . .
C8 C 0.8401(5) 0.4230(6) 0.7786(4) 0.0399(16) Uani 1 1 d . . . . .
H8 H 0.790618 0.391730 0.772993 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8960(9) 0.3891(8) 0.6635(4) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.816412 0.423875 0.663843 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8984(12) 0.2882(8) 0.6629(6) 0.110(5) Uani 1 1 d . U . . .
H10A H 0.970896 0.237466 0.670528 0.164 Uiso 1 1 calc R U . . .
H10B H 0.877538 0.282475 0.618126 0.164 Uiso 1 1 calc R U . . .
H10C H 0.848460 0.273647 0.699610 0.164 Uiso 1 1 calc R U . . .
C11 C 0.9176(8) 0.4520(6) 0.6008(4) 0.053(2) Uani 1 1 d . . . . .
H11A H 0.976311 0.405606 0.572333 0.063 Uiso 1 1 calc R U . . .
H11B H 0.853151 0.481017 0.573924 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9187(5) 0.6195(5) 0.5690(4) 0.0389(16) Uani 1 1 d . . . . .
H12 H 0.885278 0.616662 0.529921 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9335(5) 0.7160(5) 0.5732(3) 0.0344(15) Uani 1 1 d . . . . .
C14 C 0.9198(7) 0.7892(6) 0.5135(4) 0.0468(19) Uani 1 1 d . . . . .
H14 H 0.907491 0.771134 0.471478 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9240(6) 0.8887(5) 0.5147(4) 0.0453(18) Uani 1 1 d . . . . .
H15 H 0.914773 0.936787 0.473745 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9413(5) 0.9165(5) 0.5751(4) 0.0386(16) Uani 1 1 d . . . . .
H16 H 0.943605 0.983805 0.576055 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9554(5) 0.8451(5) 0.6345(3) 0.0296(13) Uani 1 1 d . . . . .
C18 C 0.9536(4) 0.7440(4) 0.6353(3) 0.0248(12) Uani 1 1 d . . . . .
C19 C 0.9744(7) 0.9640(6) 0.7044(4) 0.050(2) Uani 1 1 d . . . . .
H19A H 1.029850 0.976861 0.671667 0.076 Uiso 1 1 calc R U . . .
H19B H 0.989669 0.966307 0.751428 0.076 Uiso 1 1 calc R U . . .
H19C H 0.904551 1.017946 0.693714 0.076 Uiso 1 1 calc R U . . .
C20 C 1.1545(6) 0.1408(5) 0.8095(3) 0.0351(15) Uani 1 1 d . . . . .
H20 H 1.082557 0.185737 0.802422 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1841(6) 0.0340(6) 0.8094(4) 0.0443(17) Uani 1 1 d . . . . .
H21 H 1.131941 0.005886 0.804226 0.053 Uiso 1 1 calc R U . . .
C22 C 1.2880(6) -0.0312(5) 0.8168(4) 0.0451(18) Uani 1 1 d . . . . .
H22 H 1.307901 -0.104391 0.815986 0.054 Uiso 1 1 calc R U . . .
C23 C 1.3638(6) 0.0080(5) 0.8253(3) 0.0399(16) Uani 1 1 d . . . . .
H23 H 1.436032 -0.037843 0.830239 0.048 Uiso 1 1 calc R U . . .
C24 C 1.3352(5) 0.1147(5) 0.8267(3) 0.0324(14) Uani 1 1 d . . . . .
H24 H 1.388503 0.141121 0.832409 0.039 Uiso 1 1 calc R U . . .
C25 C 1.2297(5) 0.1841(4) 0.8200(3) 0.0250(12) Uani 1 1 d . . . . .
C26 C 1.1950(5) 0.3004(4) 0.8148(3) 0.0233(12) Uani 1 1 d . . . . .
C27 C 1.2683(5) 0.3452(5) 0.8271(3) 0.0273(13) Uani 1 1 d . . . . .
H27 H 1.333486 0.299512 0.846212 0.033 Uiso 1 1 calc R U . . .
C28 C 1.2517(5) 0.4510(5) 0.8133(3) 0.0242(12) Uani 1 1 d . . . . .
C29 C 1.3336(5) 0.4894(5) 0.8294(3) 0.0267(13) Uani 1 1 d . . . . .
C30 C 1.3995(5) 0.4401(5) 0.8837(3) 0.0293(13) Uani 1 1 d . . . . .
H30 H 1.389215 0.382863 0.913001 0.035 Uiso 1 1 calc R U . . .
C31 C 1.4803(6) 0.4733(5) 0.8960(4) 0.0407(16) Uani 1 1 d . . . . .
H31 H 1.524687 0.438995 0.933206 0.049 Uiso 1 1 calc R U . . .
C32 C 1.4952(6) 0.5570(6) 0.8532(4) 0.0447(18) Uani 1 1 d . . . . .
H32 H 1.550861 0.579344 0.860430 0.054 Uiso 1 1 calc R U . . .
C33 C 1.4299(6) 0.6071(5) 0.8007(4) 0.0439(17) Uani 1 1 d . . . . .
H33 H 1.439641 0.665302 0.772322 0.053 Uiso 1 1 calc R U . . .
C34 C 1.3486(5) 0.5745(5) 0.7880(3) 0.0333(14) Uani 1 1 d . . . . .
H34 H 1.303832 0.610226 0.751124 0.040 Uiso 1 1 calc R U . . .
C35 C 1.2486(5) 0.1608(5) 0.6308(3) 0.0313(14) Uani 1 1 d . . . . .
H35 H 1.208125 0.176097 0.673297 0.038 Uiso 1 1 calc R U . . .
C36 C 1.2838(5) 0.0610(5) 0.6138(3) 0.0343(15) Uani 1 1 d . . . . .
H36 H 1.268121 0.008048 0.644799 0.041 Uiso 1 1 calc R U . . .
C37 C 1.3424(6) 0.0359(5) 0.5517(4) 0.0421(17) Uani 1 1 d . . . . .
H37 H 1.366452 -0.033564 0.540151 0.050 Uiso 1 1 calc R U . . .
C38 C 1.3649(6) 0.1128(5) 0.5075(4) 0.0482(19) Uani 1 1 d . . . . .
H38 H 1.404483 0.096557 0.464796 0.058 Uiso 1 1 calc R U . . .
C39 C 1.3305(5) 0.2133(5) 0.5244(4) 0.0398(16) Uani 1 1 d . . . . .
H39 H 1.347290 0.265505 0.493367 0.048 Uiso 1 1 calc R U . . .
C40 C 1.2703(5) 0.2403(5) 0.5876(3) 0.0284(13) Uani 1 1 d . . . . .
C41 C 1.2264(5) 0.3491(5) 0.6073(3) 0.0273(13) Uani 1 1 d . . . . .
C42 C 1.2594(5) 0.4274(5) 0.5706(3) 0.0340(15) Uani 1 1 d . . . . .
H42 H 1.309964 0.409036 0.532360 0.041 Uiso 1 1 calc R U . . .
C43 C 1.2243(4) 0.5295(5) 0.5854(3) 0.0237(12) Uani 1 1 d . . . . .
C44 C 1.2641(5) 0.6080(5) 0.5410(3) 0.0300(13) Uani 1 1 d . . . . .
C45 C 1.2098(6) 0.7130(5) 0.5453(4) 0.0429(17) Uani 1 1 d . . . . .
H45 H 1.150506 0.734672 0.578012 0.052 Uiso 1 1 calc R U . . .
C46 C 1.2407(6) 0.7886(6) 0.5024(4) 0.0495(19) Uani 1 1 d . . . . .
H46 H 1.202203 0.861030 0.505677 0.059 Uiso 1 1 calc R U . . .
C47 C 1.3283(7) 0.7571(6) 0.4547(4) 0.054(2) Uani 1 1 d . . . . .
H47 H 1.349352 0.807962 0.425010 0.065 Uiso 1 1 calc R U . . .
C48 C 1.3837(7) 0.6526(7) 0.4509(4) 0.059(2) Uani 1 1 d . . . . .
H48 H 1.444127 0.631202 0.419014 0.071 Uiso 1 1 calc R U . . .
C49 C 1.3527(6) 0.5769(6) 0.4930(4) 0.0469(19) Uani 1 1 d . . . . .
H49 H 1.391252 0.504583 0.489329 0.056 Uiso 1 1 calc R U . . .
C50 C 0.6446(6) 0.6405(6) 0.6748(4) 0.0480(19) Uani 1 1 d . . . . .
H50 H 0.714179 0.602656 0.690456 0.058 Uiso 1 1 calc R U . . .
C51 C 0.5916(6) 0.5888(7) 0.6461(5) 0.066(3) Uani 1 1 d . . . . .
H51 H 0.626098 0.516300 0.641585 0.079 Uiso 1 1 calc R U . . .
C52 C 0.4906(7) 0.6421(8) 0.6246(4) 0.061(2) Uani 1 1 d . . . . .
H52 H 0.454892 0.606232 0.605721 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4417(8) 0.7449(7) 0.6301(4) 0.060(2) Uani 1 1 d . . . . .
H53 H 0.371703 0.781703 0.614758 0.072 Uiso 1 1 calc R U . . .
C54 C 0.4935(6) 0.7981(6) 0.6582(4) 0.0474(19) Uani 1 1 d . . . . .
H54 H 0.457949 0.870721 0.662207 0.057 Uiso 1 1 calc R U . . .
C55 C 0.5956(5) 0.7463(5) 0.6804(3) 0.0313(14) Uani 1 1 d . . . . .
C56 C 0.6574(5) 0.7980(5) 0.7098(3) 0.0286(13) Uani 1 1 d . . . . .
C57 C 0.6141(5) 0.9085(5) 0.7091(3) 0.0342(14) Uani 1 1 d . . . . .
H57 H 0.543260 0.945846 0.695465 0.041 Uiso 1 1 calc R U . . .
C58 C 0.6707(5) 0.9648(5) 0.7277(3) 0.0306(14) Uani 1 1 d . . . . .
C59 C 0.6180(5) 1.0826(5) 0.7267(3) 0.0301(13) Uani 1 1 d . . . . .
C60 C 0.5246(5) 1.1444(5) 0.6939(3) 0.0358(15) Uani 1 1 d . . . . .
H60 H 0.491255 1.113063 0.669038 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4806(5) 1.2512(6) 0.6976(4) 0.0420(17) Uani 1 1 d . . . . .
H61 H 0.415253 1.291867 0.676872 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5293(6) 1.2999(6) 0.7304(4) 0.0441(18) Uani 1 1 d . . . . .
H62 H 0.499908 1.373804 0.730734 0.053 Uiso 1 1 calc R U . . .
C63 C 0.6221(7) 1.2395(6) 0.7630(4) 0.0470(18) Uani 1 1 d . . . . .
H63 H 0.655327 1.271741 0.787226 0.056 Uiso 1 1 calc R U . . .
C64 C 0.6665(6) 1.1325(6) 0.7607(4) 0.0433(17) Uani 1 1 d . . . . .
H64 H 0.731018 1.092312 0.782426 0.052 Uiso 1 1 calc R U . . .
C65 C 0.8841(5) 1.0702(5) 0.8863(3) 0.0319(14) Uani 1 1 d . . . . .
H65 H 0.894772 1.060980 0.838812 0.038 Uiso 1 1 calc R U . . .
C66 C 0.9071(6) 1.1503(5) 0.9085(4) 0.0413(16) Uani 1 1 d . . . . .
H66 H 0.930318 1.196836 0.875867 0.050 Uiso 1 1 calc R U . . .
C67 C 0.8958(5) 1.1612(5) 0.9773(4) 0.0358(15) Uani 1 1 d . . . . .
H67 H 0.911457 1.215187 0.992481 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8617(6) 1.0937(5) 1.0247(4) 0.0409(16) Uani 1 1 d . . . . .
H68 H 0.856351 1.100428 1.072422 0.049 Uiso 1 1 calc R U . . .
C69 C 0.8355(5) 1.0174(5) 1.0039(3) 0.0334(14) Uani 1 1 d . . . . .
H69 H 0.810100 0.972930 1.037025 0.040 Uiso 1 1 calc R U . . .
C70 C 0.8464(5) 1.0049(4) 0.9329(3) 0.0269(13) Uani 1 1 d . . . . .
C71 C 0.8188(5) 0.9216(4) 0.9087(3) 0.0261(13) Uani 1 1 d . . . . .
C72 C 0.7281(5) 0.9041(5) 0.9378(3) 0.0279(13) Uani 1 1 d . . . . .
H72 H 0.688688 0.943735 0.973946 0.033 Uiso 1 1 calc R U . . .
C73 C 0.6894(5) 0.8322(4) 0.9182(3) 0.0255(13) Uani 1 1 d . . . . .
C74 C 0.5915(4) 0.8187(4) 0.9570(3) 0.0256(12) Uani 1 1 d . . . . .
C75 C 0.5406(6) 0.7661(5) 0.9273(4) 0.0403(16) Uani 1 1 d . . . . .
H75 H 0.568482 0.739411 0.884534 0.048 Uiso 1 1 calc R U . . .
C76 C 0.4483(6) 0.7532(6) 0.9608(4) 0.0416(16) Uani 1 1 d . . . . .
H76 H 0.412756 0.718899 0.940331 0.050 Uiso 1 1 calc R U . . .
C77 C 0.4084(6) 0.7907(5) 1.0246(4) 0.0445(18) Uani 1 1 d . . . . .
H77 H 0.346530 0.781097 1.047892 0.053 Uiso 1 1 calc R U . . .
C78 C 0.4602(6) 0.8418(5) 1.0529(4) 0.0422(17) Uani 1 1 d . . . . .
H78 H 0.433272 0.867770 1.095930 0.051 Uiso 1 1 calc R U . . .
C79 C 0.5511(5) 0.8558(5) 1.0197(3) 0.0349(15) Uani 1 1 d . . . . .
H79 H 0.585609 0.891123 1.040168 0.042 Uiso 1 1 calc R U . . .
C80 C 1.1108(7) 0.7419(10) 0.8556(7) 0.120(6) Uani 1 1 d . . . . .
H80A H 1.063879 0.807711 0.872864 0.180 Uiso 1 1 calc R U . . .
H80B H 1.170397 0.753202 0.826476 0.180 Uiso 1 1 calc R U . . .
H80C H 1.138877 0.688500 0.894677 0.180 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 O3 2.282(4) . ?
Er1 O6 2.315(4) . ?
Er1 O7 2.315(4) . ?
Er1 O5 2.322(4) . ?
Er1 O2 2.336(4) . ?
Er1 O8 2.349(4) . ?
Er1 N1 2.470(5) . ?
Er1 N2 2.477(5) . ?
Er2 O12 2.269(4) . ?
Er2 O11 2.289(4) . ?
Er2 O10 2.288(4) . ?
Er2 O9 2.317(4) . ?
Er2 O3 2.327(4) . ?
Er2 O2 2.357(4) . ?
Er2 O13 2.416(4) . ?
Er2 O4 2.684(4) . ?
O1 C2 1.372(8) . ?
O1 C1 1.441(8) . ?
O2 C7 1.336(7) . ?
O3 C18 1.336(7) . ?
O4 C17 1.393(7) . ?
O4 C19 1.435(8) . ?
O5 C26 1.268(7) . ?
O6 C28 1.294(7) . ?
O7 C41 1.280(7) . ?
O8 C43 1.267(7) . ?
O9 C56 1.255(7) . ?
O10 C58 1.254(7) . ?
O11 C71 1.272(7) . ?
O12 C73 1.265(7) . ?
O13 C80 1.315(9) . ?
O13 H13 0.9500 . ?
N1 C8 1.302(8) . ?
N1 C9 1.467(9) . ?
N2 C12 1.274(8) . ?
N2 C11 1.450(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.396(9) . ?
C2 C7 1.430(9) . ?
C3 C4 1.367(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(9) . ?
C6 C8 1.463(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(12) . ?
C9 C11 1.461(11) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.445(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(9) . ?
C13 C18 1.423(8) . ?
C14 C15 1.408(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.382(9) . ?
C20 C25 1.412(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.491(8) . ?
C26 C27 1.417(8) . ?
C27 C28 1.386(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.485(8) . ?
C29 C34 1.392(9) . ?
C29 C30 1.393(8) . ?
C30 C31 1.397(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.361(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.367(8) . ?
C35 C40 1.384(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.496(8) . ?
C41 C42 1.395(9) . ?
C42 C43 1.382(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.508(8) . ?
C44 C45 1.374(9) . ?
C44 C49 1.407(9) . ?
C45 C46 1.399(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.381(10) . ?
C50 C51 1.401(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.343(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.501(9) . ?
C56 C57 1.418(9) . ?
C57 C58 1.393(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.515(9) . ?
C59 C60 1.396(9) . ?
C59 C64 1.399(9) . ?
C60 C61 1.384(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(10) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.379(9) . ?
C65 C66 1.404(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.369(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.369(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.419(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.499(8) . ?
C71 C72 1.381(9) . ?
C72 C73 1.411(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.509(8) . ?
C74 C79 1.383(9) . ?
C74 C75 1.400(9) . ?
C75 C76 1.402(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.402(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.388(10) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
O3 Er1 O6 91.68(14) . . ?
O3 Er1 O7 138.53(14) . . ?
O6 Er1 O7 100.00(15) . . ?
O3 Er1 O5 148.57(14) . . ?
O6 Er1 O5 72.82(15) . . ?
O7 Er1 O5 72.27(15) . . ?
O3 Er1 O2 67.35(14) . . ?
O6 Er1 O2 82.41(14) . . ?
O7 Er1 O2 153.30(15) . . ?
O5 Er1 O2 83.31(14) . . ?
O3 Er1 O8 72.49(14) . . ?
O6 Er1 O8 75.89(15) . . ?
O7 Er1 O8 72.13(15) . . ?
O5 Er1 O8 126.74(14) . . ?
O2 Er1 O8 133.33(14) . . ?
O3 Er1 N1 106.89(16) . . ?
O6 Er1 N1 141.40(16) . . ?
O7 Er1 N1 88.20(17) . . ?
O5 Er1 N1 74.06(16) . . ?
O2 Er1 N1 74.56(16) . . ?
O8 Er1 N1 141.55(17) . . ?
O3 Er1 N2 73.51(16) . . ?
O6 Er1 N2 155.02(16) . . ?
O7 Er1 N2 79.91(17) . . ?
O5 Er1 N2 129.38(16) . . ?
O2 Er1 N2 108.96(16) . . ?
O8 Er1 N2 80.43(16) . . ?
N1 Er1 N2 63.44(17) . . ?
O3 Er1 Er2 33.52(10) . . ?
O6 Er1 Er2 80.34(10) . . ?
O7 Er1 Er2 171.82(10) . . ?
O5 Er1 Er2 115.38(11) . . ?
O2 Er1 Er2 34.86(10) . . ?
O8 Er1 Er2 100.17(10) . . ?
N1 Er1 Er2 96.62(13) . . ?
N2 Er1 Er2 96.30(13) . . ?
O12 Er2 O11 76.25(15) . . ?
O12 Er2 O10 82.99(15) . . ?
O11 Er2 O10 73.63(16) . . ?
O12 Er2 O9 75.94(15) . . ?
O11 Er2 O9 138.33(15) . . ?
O10 Er2 O9 72.71(16) . . ?
O12 Er2 O3 144.88(14) . . ?
O11 Er2 O3 138.87(15) . . ?
O10 Er2 O3 104.65(15) . . ?
O9 Er2 O3 73.97(15) . . ?
O12 Er2 O2 91.10(14) . . ?
O11 Er2 O2 130.77(15) . . ?
O10 Er2 O2 152.74(15) . . ?
O9 Er2 O2 80.04(15) . . ?
O3 Er2 O2 66.28(13) . . ?
O12 Er2 O13 124.84(15) . . ?
O11 Er2 O13 71.20(14) . . ?
O10 Er2 O13 126.18(15) . . ?
O9 Er2 O13 150.27(14) . . ?
O3 Er2 O13 78.56(14) . . ?
O2 Er2 O13 78.69(14) . . ?
O12 Er2 O4 146.20(14) . . ?
O11 Er2 O4 82.12(14) . . ?
O10 Er2 O4 66.00(15) . . ?
O9 Er2 O4 105.47(15) . . ?
O3 Er2 O4 61.32(13) . . ?
O2 Er2 O4 122.63(14) . . ?
O13 Er2 O4 69.90(15) . . ?
O12 Er2 Er1 123.92(10) . . ?
O11 Er2 Er1 141.14(10) . . ?
O10 Er2 Er1 135.77(12) . . ?
O9 Er2 Er1 80.50(11) . . ?
O3 Er2 Er1 32.78(9) . . ?
O2 Er2 Er1 34.51(10) . . ?
O13 Er2 Er1 70.21(10) . . ?
O4 Er2 Er1 88.99(9) . . ?
C2 O1 C1 116.3(5) . . ?
C7 O2 Er1 127.9(4) . . ?
C7 O2 Er2 120.4(3) . . ?
Er1 O2 Er2 110.64(16) . . ?
C18 O3 Er1 130.1(3) . . ?
C18 O3 Er2 115.8(3) . . ?
Er1 O3 Er2 113.70(16) . . ?
C17 O4 C19 116.8(5) . . ?
C17 O4 Er2 105.8(3) . . ?
C19 O4 Er2 124.8(4) . . ?
C26 O5 Er1 127.4(4) . . ?
C28 O6 Er1 132.3(4) . . ?
C41 O7 Er1 138.0(4) . . ?
C43 O8 Er1 136.5(4) . . ?
C56 O9 Er2 135.4(4) . . ?
C58 O10 Er2 136.0(4) . . ?
C71 O11 Er2 133.1(4) . . ?
C73 O12 Er2 134.8(4) . . ?
C80 O13 Er2 137.8(5) . . ?
C80 O13 H13 111.1 . . ?
Er2 O13 H13 111.1 . . ?
C8 N1 C9 116.9(6) . . ?
C8 N1 Er1 127.8(5) . . ?
C9 N1 Er1 115.3(5) . . ?
C12 N2 C11 116.3(6) . . ?
C12 N2 Er1 128.8(4) . . ?
C11 N2 Er1 114.9(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.7(6) . . ?
O1 C2 C7 114.1(5) . . ?
C3 C2 C7 120.2(6) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 C8 123.9(6) . . ?
C5 C6 C8 115.7(6) . . ?
O2 C7 C6 124.6(6) . . ?
O2 C7 C2 117.3(6) . . ?
C6 C7 C2 118.0(5) . . ?
N1 C8 C6 126.8(6) . . ?
N1 C8 H8 116.6 . . ?
C6 C8 H8 116.6 . . ?
C10 C9 C11 122.0(8) . . ?
C10 C9 N1 123.5(9) . . ?
C11 C9 N1 111.7(6) . . ?
C10 C9 H9 95.5 . . ?
C11 C9 H9 95.5 . . ?
N1 C9 H9 95.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C9 114.3(6) . . ?
N2 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 C13 125.6(6) . . ?
N2 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
C14 C13 C18 118.5(6) . . ?
C14 C13 C12 117.6(6) . . ?
C18 C13 C12 123.7(6) . . ?
C13 C14 C15 121.2(7) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 O4 125.5(6) . . ?
C16 C17 C18 122.3(6) . . ?
O4 C17 C18 112.2(5) . . ?
O3 C18 C17 118.3(5) . . ?
O3 C18 C13 123.2(5) . . ?
C17 C18 C13 118.4(5) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.9(6) . . ?
C21 C20 H20 119.5 . . ?
C25 C20 H20 119.5 . . ?
C22 C21 C20 120.3(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 116.8(6) . . ?
C24 C25 C26 124.2(6) . . ?
C20 C25 C26 118.6(5) . . ?
O5 C26 C27 123.0(5) . . ?
O5 C26 C25 117.6(5) . . ?
C27 C26 C25 119.4(5) . . ?
C28 C27 C26 124.7(5) . . ?
C28 C27 H27 117.7 . . ?
C26 C27 H27 117.7 . . ?
O6 C28 C27 123.4(5) . . ?
O6 C28 C29 116.4(5) . . ?
C27 C28 C29 120.0(5) . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 C28 119.7(5) . . ?
C30 C29 C28 121.7(5) . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.3(7) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.2(6) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 119.8(6) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C40 121.7(6) . . ?
C36 C35 H35 119.2 . . ?
C40 C35 H35 119.2 . . ?
C35 C36 C37 120.8(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 121.1(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 116.8(6) . . ?
C35 C40 C41 119.6(5) . . ?
C39 C40 C41 123.5(5) . . ?
O7 C41 C42 123.3(6) . . ?
O7 C41 C40 115.7(5) . . ?
C42 C41 C40 121.0(5) . . ?
C43 C42 C41 125.0(6) . . ?
C43 C42 H42 117.5 . . ?
C41 C42 H42 117.5 . . ?
O8 C43 C42 124.4(6) . . ?
O8 C43 C44 115.4(5) . . ?
C42 C43 C44 120.2(5) . . ?
C45 C44 C49 119.0(6) . . ?
C45 C44 C43 119.1(6) . . ?
C49 C44 C43 121.8(6) . . ?
C44 C45 C46 120.9(7) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.7(7) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 121.0(8) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C44 119.8(7) . . ?
C48 C49 H49 120.1 . . ?
C44 C49 H49 120.1 . . ?
C55 C50 C51 120.0(7) . . ?
C55 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.5(8) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 120.1(8) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.3(8) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.9(7) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C50 C55 C54 118.2(6) . . ?
C50 C55 C56 117.6(6) . . ?
C54 C55 C56 124.2(6) . . ?
O9 C56 C57 124.3(6) . . ?
O9 C56 C55 116.8(6) . . ?
C57 C56 C55 118.8(5) . . ?
C58 C57 C56 123.0(6) . . ?
C58 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
O10 C58 C57 124.3(6) . . ?
O10 C58 C59 115.9(6) . . ?
C57 C58 C59 119.8(6) . . ?
C60 C59 C64 118.0(6) . . ?
C60 C59 C58 124.3(6) . . ?
C64 C59 C58 117.7(6) . . ?
C61 C60 C59 120.1(7) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 121.5(7) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 118.8(7) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C64 C63 C62 120.5(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C59 121.0(7) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C70 C65 C66 120.6(6) . . ?
C70 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 119.8(6) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.0(6) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 121.1(6) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C68 C69 C70 119.7(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C65 C70 C69 118.6(6) . . ?
C65 C70 C71 120.5(5) . . ?
C69 C70 C71 120.9(6) . . ?
O11 C71 C72 125.6(5) . . ?
O11 C71 C70 115.6(5) . . ?
C72 C71 C70 118.8(5) . . ?
C71 C72 C73 125.2(6) . . ?
C71 C72 H72 117.4 . . ?
C73 C72 H72 117.4 . . ?
O12 C73 C72 124.3(6) . . ?
O12 C73 C74 116.7(5) . . ?
C72 C73 C74 119.0(5) . . ?
C79 C74 C75 119.6(6) . . ?
C79 C74 C73 122.7(6) . . ?
C75 C74 C73 117.6(6) . . ?
C76 C75 C74 119.7(7) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 119.0(7) . . ?
C78 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
C77 C78 C79 121.3(7) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 H78 119.4 . . ?
C74 C79 C78 120.2(6) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
O13 C80 H80A 109.5 . . ?
O13 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O13 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C1 O1 C2 C3 -1.3(9) . . . . ?
C1 O1 C2 C7 177.5(5) . . . . ?
O1 C2 C3 C4 178.7(6) . . . . ?
C7 C2 C3 C4 -0.1(10) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 C7 -3.0(10) . . . . ?
C4 C5 C6 C8 179.5(6) . . . . ?
Er1 O2 C7 C6 -42.0(7) . . . . ?
Er2 O2 C7 C6 124.7(5) . . . . ?
Er1 O2 C7 C2 140.8(4) . . . . ?
Er2 O2 C7 C2 -52.5(6) . . . . ?
C5 C6 C7 O2 -173.1(5) . . . . ?
C8 C6 C7 O2 4.2(10) . . . . ?
C5 C6 C7 C2 4.1(9) . . . . ?
C8 C6 C7 C2 -178.6(6) . . . . ?
O1 C2 C7 O2 -4.1(7) . . . . ?
C3 C2 C7 O2 174.8(5) . . . . ?
O1 C2 C7 C6 178.5(5) . . . . ?
C3 C2 C7 C6 -2.6(9) . . . . ?
C9 N1 C8 C6 -179.0(7) . . . . ?
Er1 N1 C8 C6 0.1(10) . . . . ?
C7 C6 C8 N1 17.1(11) . . . . ?
C5 C6 C8 N1 -165.5(7) . . . . ?
C8 N1 C9 C10 -54.4(15) . . . . ?
Er1 N1 C9 C10 126.4(11) . . . . ?
C8 N1 C9 C11 144.0(8) . . . . ?
Er1 N1 C9 C11 -35.1(10) . . . . ?
C12 N2 C11 C9 -148.3(8) . . . . ?
Er1 N2 C11 C9 32.6(10) . . . . ?
C10 C9 C11 N2 -160.5(11) . . . . ?
N1 C9 C11 N2 1.4(12) . . . . ?
C11 N2 C12 C13 176.0(7) . . . . ?
Er1 N2 C12 C13 -5.1(11) . . . . ?
N2 C12 C13 C14 166.3(7) . . . . ?
N2 C12 C13 C18 -18.3(11) . . . . ?
C18 C13 C14 C15 -1.0(11) . . . . ?
C12 C13 C14 C15 174.7(7) . . . . ?
C13 C14 C15 C16 -0.2(13) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 O4 -179.6(6) . . . . ?
C15 C16 C17 C18 0.6(10) . . . . ?
C19 O4 C17 C16 1.3(9) . . . . ?
Er2 O4 C17 C16 145.1(6) . . . . ?
C19 O4 C17 C18 -178.9(5) . . . . ?
Er2 O4 C17 C18 -35.1(5) . . . . ?
Er1 O3 C18 C17 -145.7(4) . . . . ?
Er2 O3 C18 C17 42.0(6) . . . . ?
Er1 O3 C18 C13 37.8(8) . . . . ?
Er2 O3 C18 C13 -134.4(5) . . . . ?
C16 C17 C18 O3 -178.5(6) . . . . ?
O4 C17 C18 O3 1.7(8) . . . . ?
C16 C17 C18 C13 -1.8(9) . . . . ?
O4 C17 C18 C13 178.3(5) . . . . ?
C14 C13 C18 O3 178.5(6) . . . . ?
C12 C13 C18 O3 3.1(10) . . . . ?
C14 C13 C18 C17 2.0(9) . . . . ?
C12 C13 C18 C17 -173.4(6) . . . . ?
C25 C20 C21 C22 -2.6(10) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C23 C24 C25 C20 -1.9(9) . . . . ?
C23 C24 C25 C26 -174.3(6) . . . . ?
C21 C20 C25 C24 3.1(9) . . . . ?
C21 C20 C25 C26 175.9(6) . . . . ?
Er1 O5 C26 C27 43.3(7) . . . . ?
Er1 O5 C26 C25 -134.6(4) . . . . ?
C24 C25 C26 O5 168.4(5) . . . . ?
C20 C25 C26 O5 -3.8(8) . . . . ?
C24 C25 C26 C27 -9.5(8) . . . . ?
C20 C25 C26 C27 178.2(5) . . . . ?
O5 C26 C27 C28 -8.7(9) . . . . ?
C25 C26 C27 C28 169.2(5) . . . . ?
Er1 O6 C28 C27 -16.0(8) . . . . ?
Er1 O6 C28 C29 159.5(4) . . . . ?
C26 C27 C28 O6 -5.8(9) . . . . ?
C26 C27 C28 C29 179.0(5) . . . . ?
O6 C28 C29 C34 -28.3(8) . . . . ?
C27 C28 C29 C34 147.3(6) . . . . ?
O6 C28 C29 C30 154.2(5) . . . . ?
C27 C28 C29 C30 -30.2(8) . . . . ?
C34 C29 C30 C31 -1.2(9) . . . . ?
C28 C29 C30 C31 176.3(6) . . . . ?
C29 C30 C31 C32 0.0(10) . . . . ?
C30 C31 C32 C33 1.3(11) . . . . ?
C31 C32 C33 C34 -1.4(11) . . . . ?
C30 C29 C34 C33 1.2(9) . . . . ?
C28 C29 C34 C33 -176.4(6) . . . . ?
C32 C33 C34 C29 0.1(10) . . . . ?
C40 C35 C36 C37 -0.6(10) . . . . ?
C35 C36 C37 C38 0.2(11) . . . . ?
C36 C37 C38 C39 0.4(12) . . . . ?
C37 C38 C39 C40 -0.5(12) . . . . ?
C36 C35 C40 C39 0.4(9) . . . . ?
C36 C35 C40 C41 177.7(6) . . . . ?
C38 C39 C40 C35 0.1(10) . . . . ?
C38 C39 C40 C41 -177.0(7) . . . . ?
Er1 O7 C41 C42 4.4(10) . . . . ?
Er1 O7 C41 C40 -175.3(4) . . . . ?
C35 C40 C41 O7 -9.9(8) . . . . ?
C39 C40 C41 O7 167.2(6) . . . . ?
C35 C40 C41 C42 170.4(6) . . . . ?
C39 C40 C41 C42 -12.5(9) . . . . ?
O7 C41 C42 C43 1.1(10) . . . . ?
C40 C41 C42 C43 -179.2(6) . . . . ?
Er1 O8 C43 C42 -8.9(9) . . . . ?
Er1 O8 C43 C44 171.0(4) . . . . ?
C41 C42 C43 O8 1.1(10) . . . . ?
C41 C42 C43 C44 -178.7(6) . . . . ?
O8 C43 C44 C45 -16.0(8) . . . . ?
C42 C43 C44 C45 163.9(6) . . . . ?
O8 C43 C44 C49 166.7(6) . . . . ?
C42 C43 C44 C49 -13.5(9) . . . . ?
C49 C44 C45 C46 0.8(11) . . . . ?
C43 C44 C45 C46 -176.6(6) . . . . ?
C44 C45 C46 C47 -0.5(12) . . . . ?
C45 C46 C47 C48 -0.6(12) . . . . ?
C46 C47 C48 C49 1.3(13) . . . . ?
C47 C48 C49 C44 -0.9(13) . . . . ?
C45 C44 C49 C48 -0.2(11) . . . . ?
C43 C44 C49 C48 177.2(7) . . . . ?
C55 C50 C51 C52 -1.2(14) . . . . ?
C50 C51 C52 C53 0.8(15) . . . . ?
C51 C52 C53 C54 -0.4(14) . . . . ?
C52 C53 C54 C55 0.5(13) . . . . ?
C51 C50 C55 C54 1.2(12) . . . . ?
C51 C50 C55 C56 -178.4(7) . . . . ?
C53 C54 C55 C50 -0.9(11) . . . . ?
C53 C54 C55 C56 178.7(7) . . . . ?
Er2 O9 C56 C57 9.7(9) . . . . ?
Er2 O9 C56 C55 -172.5(4) . . . . ?
C50 C55 C56 O9 -4.8(9) . . . . ?
C54 C55 C56 O9 175.6(6) . . . . ?
C50 C55 C56 C57 173.2(6) . . . . ?
C54 C55 C56 C57 -6.4(9) . . . . ?
O9 C56 C57 C58 5.5(10) . . . . ?
C55 C56 C57 C58 -172.2(6) . . . . ?
Er2 O10 C58 C57 -19.2(10) . . . . ?
Er2 O10 C58 C59 158.6(4) . . . . ?
C56 C57 C58 O10 -1.2(10) . . . . ?
C56 C57 C58 C59 -179.0(6) . . . . ?
O10 C58 C59 C60 166.8(6) . . . . ?
C57 C58 C59 C60 -15.2(9) . . . . ?
O10 C58 C59 C64 -12.8(8) . . . . ?
C57 C58 C59 C64 165.2(6) . . . . ?
C64 C59 C60 C61 -2.3(9) . . . . ?
C58 C59 C60 C61 178.1(6) . . . . ?
C59 C60 C61 C62 3.0(10) . . . . ?
C60 C61 C62 C63 -2.8(10) . . . . ?
C61 C62 C63 C64 2.0(11) . . . . ?
C62 C63 C64 C59 -1.4(11) . . . . ?
C60 C59 C64 C63 1.5(10) . . . . ?
C58 C59 C64 C63 -178.9(6) . . . . ?
C70 C65 C66 C67 2.6(10) . . . . ?
C65 C66 C67 C68 -0.2(10) . . . . ?
C66 C67 C68 C69 -2.0(11) . . . . ?
C67 C68 C69 C70 1.9(10) . . . . ?
C66 C65 C70 C69 -2.7(9) . . . . ?
C66 C65 C70 C71 178.1(6) . . . . ?
C68 C69 C70 C65 0.5(9) . . . . ?
C68 C69 C70 C71 179.7(6) . . . . ?
Er2 O11 C71 C72 8.8(9) . . . . ?
Er2 O11 C71 C70 -169.5(4) . . . . ?
C65 C70 C71 O11 39.1(8) . . . . ?
C69 C70 C71 O11 -140.1(6) . . . . ?
C65 C70 C71 C72 -139.3(6) . . . . ?
C69 C70 C71 C72 41.5(8) . . . . ?
O11 C71 C72 C73 -1.3(10) . . . . ?
C70 C71 C72 C73 176.9(5) . . . . ?
Er2 O12 C73 C72 -4.5(9) . . . . ?
Er2 O12 C73 C74 177.0(3) . . . . ?
C71 C72 C73 O12 -0.9(10) . . . . ?
C71 C72 C73 C74 177.5(6) . . . . ?
O12 C73 C74 C79 164.2(5) . . . . ?
C72 C73 C74 C79 -14.3(8) . . . . ?
O12 C73 C74 C75 -15.8(8) . . . . ?
C72 C73 C74 C75 165.7(6) . . . . ?
C79 C74 C75 C76 1.0(10) . . . . ?
C73 C74 C75 C76 -179.0(6) . . . . ?
C74 C75 C76 C77 -1.3(11) . . . . ?
C75 C76 C77 C78 1.0(11) . . . . ?
C76 C77 C78 C79 -0.4(10) . . . . ?
C75 C74 C79 C78 -0.4(9) . . . . ?
C73 C74 C79 C78 179.6(6) . . . . ?
C77 C78 C79 C74 0.1(10) . . . . ?

_refine_diff_density_max         1.465
_refine_diff_density_min         -2.247
_refine_diff_density_rms         0.255

