# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_vc_pk_419_dy_0m
_database_code_depnum_ccdc_archive 'CCDC 2023655'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H76 Dy N O7'
_chemical_formula_sum            'C66 H76 Dy N O7'
_chemical_formula_weight         1157.77
_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                   12.2208(4)
_cell_length_b                   13.7998(4)
_cell_length_c                   19.7289(7)
_cell_angle_alpha                94.577(2)
_cell_angle_beta                 99.474(2)
_cell_angle_gamma                105.841(2)
_cell_volume                     3129.76(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0991 before and 0.0490 after correction. The Ratio of minimum to maximum transmission is 0.7822. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72392
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.607
_diffrn_reflns_theta_min         1.547
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15039
_reflns_number_total             19101
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         19101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+0.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C10(H10), C15(H15), C17(H17), C21(H21), C23(H23),
 C27(H27), C29(H29), C33(H33), C35(H35), C39(H39), C41(H41), C45(H45), C47(H47)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.61886(2) 0.42130(2) 0.72644(2) 0.03804(4) Uani 1 1 d . . . . .
O1 O 0.70816(15) 0.56936(11) 0.68778(9) 0.0491(4) Uani 1 1 d . . . . .
O2 O 0.77439(15) 0.50182(12) 0.81202(9) 0.0535(4) Uani 1 1 d . . . . .
O3 O 0.66977(17) 0.33606(12) 0.63897(9) 0.0546(4) Uani 1 1 d . . . . .
O4 O 0.67992(16) 0.29290(12) 0.77367(9) 0.0525(4) Uani 1 1 d . . . . .
O5 O 0.45377(14) 0.31374(11) 0.74687(9) 0.0493(4) Uani 1 1 d . . . . .
O6 O 0.52248(15) 0.52302(11) 0.77429(10) 0.0519(4) Uani 1 1 d . . . . .
O7 O 0.48233(16) 0.42732(12) 0.62672(9) 0.0546(4) Uani 1 1 d . . . . .
N1 N 0.3853(2) 0.49862(19) 0.54847(13) 0.0675(7) Uani 1 1 d . . . . .
C1 C 0.7885(2) 0.64913(16) 0.71612(14) 0.0468(5) Uani 1 1 d . . . . .
C2 C 0.8614(2) 0.65854(19) 0.77902(16) 0.0650(8) Uani 1 1 d . . . . .
H2 H 0.918713 0.720041 0.793776 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8557(2) 0.58299(17) 0.82221(13) 0.0487(5) Uani 1 1 d . . . . .
C4 C 0.6949(2) 0.21180(18) 0.74893(15) 0.0521(6) Uani 1 1 d . . . . .
C5 C 0.6917(3) 0.1848(2) 0.67861(15) 0.0645(8) Uani 1 1 d . . . . .
H5 H 0.697345 0.120618 0.664809 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6808(2) 0.24781(17) 0.62831(14) 0.0498(6) Uani 1 1 d . . . . .
C7 C 0.3624(2) 0.32183(17) 0.76539(13) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.3404(2) 0.41353(18) 0.78209(15) 0.0566(6) Uani 1 1 d . . . . .
H8 H 0.266896 0.411765 0.789849 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4229(2) 0.50865(17) 0.78790(13) 0.0481(5) Uani 1 1 d . . . . .
C10 C 0.4637(3) 0.5010(2) 0.60224(14) 0.0569(6) Uani 1 1 d . . . . .
H10 H 0.509785 0.564675 0.624063 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3117(4) 0.4026(3) 0.5112(3) 0.1244(18) Uani 1 1 d . . . . .
H11A H 0.343704 0.349222 0.524674 0.187 Uiso 1 1 calc R U . . .
H11B H 0.306725 0.404624 0.462324 0.187 Uiso 1 1 calc R U . . .
H11C H 0.235601 0.390214 0.521934 0.187 Uiso 1 1 calc R U . . .
C12 C 0.3662(5) 0.5891(3) 0.5229(2) 0.1165(16) Uani 1 1 d . . . . .
H12A H 0.291864 0.594125 0.529684 0.175 Uiso 1 1 calc R U . . .
H12B H 0.368372 0.585544 0.474314 0.175 Uiso 1 1 calc R U . . .
H12C H 0.425764 0.647836 0.547552 0.175 Uiso 1 1 calc R U . . .
C13 C 0.8060(2) 0.73754(16) 0.67460(14) 0.0490(6) Uani 1 1 d . . . . .
C14 C 0.7451(3) 0.80817(19) 0.68330(16) 0.0623(7) Uani 1 1 d . . . . .
C15 C 0.7649(3) 0.8892(2) 0.64441(19) 0.0729(9) Uani 1 1 d . . . . .
H15 H 0.725685 0.937569 0.649649 0.087 Uiso 1 1 calc R U . . .
C16 C 0.8395(3) 0.9008(2) 0.59889(18) 0.0716(9) Uani 1 1 d . . . . .
C17 C 0.8969(3) 0.8294(2) 0.59139(16) 0.0663(8) Uani 1 1 d . . . . .
H17 H 0.947193 0.836082 0.560311 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8821(2) 0.74695(18) 0.62902(15) 0.0553(6) Uani 1 1 d . . . . .
C19 C 0.9554(2) 0.59483(19) 0.88126(14) 0.0550(6) Uani 1 1 d . . . . .
C20 C 1.0333(3) 0.5417(3) 0.87330(19) 0.0765(9) Uani 1 1 d . . . . .
C21 C 1.1279(3) 0.5535(3) 0.9267(2) 0.0903(11) Uani 1 1 d . . . . .
H21 H 1.180670 0.517538 0.920702 0.108 Uiso 1 1 calc R U . . .
C22 C 1.1462(3) 0.6152(3) 0.9871(2) 0.0862(11) Uani 1 1 d . . . . .
C23 C 1.0682(4) 0.6659(3) 0.9942(2) 0.1016(13) Uani 1 1 d . . . . .
H23 H 1.078657 0.707718 1.035557 0.122 Uiso 1 1 calc R U . . .
C24 C 0.9718(3) 0.6587(3) 0.94234(19) 0.0861(10) Uani 1 1 d . . . . .
C25 C 0.6774(3) 0.2087(2) 0.55409(15) 0.0587(7) Uani 1 1 d . . . . .
C26 C 0.5718(3) 0.1595(2) 0.51118(18) 0.0718(9) Uani 1 1 d . . . . .
C27 C 0.5711(5) 0.1248(3) 0.4432(2) 0.0967(13) Uani 1 1 d . . . . .
H27 H 0.500179 0.091782 0.414217 0.116 Uiso 1 1 calc R U . . .
C28 C 0.6681(7) 0.1367(3) 0.4172(2) 0.1140(18) Uani 1 1 d . . . . .
C29 C 0.7708(5) 0.1866(3) 0.4593(3) 0.1033(16) Uani 1 1 d . . . . .
H29 H 0.838186 0.195845 0.441377 0.124 Uiso 1 1 calc R U . . .
C30 C 0.7803(4) 0.2249(3) 0.5286(2) 0.0783(10) Uani 1 1 d . . . . .
C31 C 0.7181(3) 0.14070(19) 0.80012(15) 0.0614(7) Uani 1 1 d . . . . .
C32 C 0.6288(4) 0.0900(2) 0.83083(19) 0.0813(10) Uani 1 1 d . . . . .
C33 C 0.6524(5) 0.0269(3) 0.8793(2) 0.1098(16) Uani 1 1 d . . . . .
H33 H 0.592206 -0.009374 0.898885 0.132 Uiso 1 1 calc R U . . .
C34 C 0.7594(6) 0.0163(4) 0.8990(2) 0.124(2) Uani 1 1 d . . . . .
C35 C 0.8463(5) 0.0676(4) 0.8687(3) 0.1232(18) Uani 1 1 d . . . . .
H35 H 0.920289 0.061026 0.882048 0.148 Uiso 1 1 calc R U . . .
C36 C 0.8275(4) 0.1301(3) 0.8180(2) 0.0959(12) Uani 1 1 d . . . . .
C37 C 0.2748(2) 0.22314(17) 0.77052(13) 0.0469(5) Uani 1 1 d . . . . .
C38 C 0.2103(2) 0.1603(2) 0.71081(15) 0.0571(6) Uani 1 1 d . . . . .
C39 C 0.1380(3) 0.0662(2) 0.71666(17) 0.0690(8) Uani 1 1 d . . . . .
H39 H 0.094040 0.024350 0.676606 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1290(3) 0.0325(2) 0.78022(18) 0.0662(8) Uani 1 1 d . . . . .
C41 C 0.1918(3) 0.0962(2) 0.83845(16) 0.0649(7) Uani 1 1 d . . . . .
H41 H 0.185183 0.075233 0.881611 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2656(2) 0.1920(2) 0.83509(15) 0.0579(7) Uani 1 1 d . . . . .
C43 C 0.3932(3) 0.60131(18) 0.81616(15) 0.0553(6) Uani 1 1 d . . . . .
C44 C 0.3156(4) 0.6415(3) 0.77670(19) 0.0824(10) Uani 1 1 d . . . . .
C45 C 0.2916(4) 0.7259(3) 0.8078(2) 0.0991(13) Uani 1 1 d . . . . .
H45 H 0.240458 0.754222 0.781914 0.119 Uiso 1 1 calc R U . . .
C46 C 0.3401(4) 0.7686(3) 0.8749(3) 0.0940(13) Uani 1 1 d . . . . .
C47 C 0.4170(4) 0.7281(2) 0.9116(2) 0.0885(11) Uani 1 1 d . . . . .
H47 H 0.452033 0.757346 0.956828 0.106 Uiso 1 1 calc R U . . .
C48 C 0.4448(3) 0.6446(2) 0.88374(19) 0.0737(9) Uani 1 1 d . . . . .
C49 C 0.9497(3) 0.6719(3) 0.6214(2) 0.0833(10) Uani 1 1 d . . . . .
H49A H 1.016293 0.688982 0.658386 0.125 Uiso 1 1 calc R U . . .
H49B H 0.974507 0.674123 0.577739 0.125 Uiso 1 1 calc R U . . .
H49C H 0.901483 0.604831 0.623379 0.125 Uiso 1 1 calc R U . . .
C50 C 0.8584(4) 0.9913(3) 0.5584(2) 0.1078(15) Uani 1 1 d . . . . .
H50A H 0.786652 1.007262 0.545968 0.162 Uiso 1 1 calc R U . . .
H50B H 0.885426 0.974911 0.517208 0.162 Uiso 1 1 calc R U . . .
H50C H 0.915130 1.048788 0.586613 0.162 Uiso 1 1 calc R U . . .
C51 C 0.6618(4) 0.7983(3) 0.7327(2) 0.0935(12) Uani 1 1 d . . . . .
H51A H 0.585765 0.793150 0.707459 0.140 Uiso 1 1 calc R U . . .
H51B H 0.687165 0.856994 0.767178 0.140 Uiso 1 1 calc R U . . .
H51C H 0.659417 0.738436 0.754746 0.140 Uiso 1 1 calc R U . . .
C52 C 1.0183(5) 0.4727(5) 0.8067(3) 0.164(3) Uani 1 1 d . . . . .
H52A H 0.944650 0.421584 0.798898 0.246 Uiso 1 1 calc R U . . .
H52B H 1.079241 0.440643 0.810359 0.246 Uiso 1 1 calc R U . . .
H52C H 1.021599 0.511976 0.768708 0.246 Uiso 1 1 calc R U . . .
C53 C 1.2501(4) 0.6275(4) 1.0444(2) 0.1241(18) Uani 1 1 d . . . . .
H53A H 1.287992 0.577159 1.034298 0.186 Uiso 1 1 calc R U . . .
H53B H 1.224711 0.619142 1.087667 0.186 Uiso 1 1 calc R U . . .
H53C H 1.303303 0.694063 1.047524 0.186 Uiso 1 1 calc R U . . .
C54 C 0.8875(6) 0.7159(5) 0.9538(3) 0.178(3) Uani 1 1 d . . . . .
H54A H 0.872246 0.750106 0.914414 0.267 Uiso 1 1 calc R U . . .
H54B H 0.919557 0.764917 0.994533 0.267 Uiso 1 1 calc R U . . .
H54C H 0.816553 0.669338 0.959905 0.267 Uiso 1 1 calc R U . . .
C55 C 0.5098(4) 0.1027(4) 0.8148(3) 0.1239(18) Uani 1 1 d . . . . .
H55A H 0.513396 0.171683 0.829423 0.186 Uiso 1 1 calc R U . . .
H55B H 0.459489 0.057850 0.838812 0.186 Uiso 1 1 calc R U . . .
H55C H 0.480345 0.086633 0.765749 0.186 Uiso 1 1 calc R U . . .
C56 C 0.7806(8) -0.0517(5) 0.9545(3) 0.208(4) Uani 1 1 d . . . . .
H56A H 0.860585 -0.028999 0.977356 0.312 Uiso 1 1 calc R U . . .
H56B H 0.762060 -0.120668 0.933137 0.312 Uiso 1 1 calc R U . . .
H56C H 0.732407 -0.048066 0.987921 0.312 Uiso 1 1 calc R U . . .
C57 C 0.9262(5) 0.1832(5) 0.7845(4) 0.176(3) Uani 1 1 d . . . . .
H57A H 0.916869 0.247124 0.772931 0.265 Uiso 1 1 calc R U . . .
H57B H 0.926002 0.141483 0.743101 0.265 Uiso 1 1 calc R U . . .
H57C H 0.998504 0.194728 0.816159 0.265 Uiso 1 1 calc R U . . .
C58 C 0.8934(4) 0.2814(4) 0.5734(3) 0.1208(17) Uani 1 1 d . . . . .
H58A H 0.888544 0.345039 0.594104 0.181 Uiso 1 1 calc R U . . .
H58B H 0.952504 0.293683 0.545890 0.181 Uiso 1 1 calc R U . . .
H58C H 0.912243 0.241980 0.609080 0.181 Uiso 1 1 calc R U . . .
C59 C 0.6648(8) 0.0970(5) 0.3417(3) 0.190(4) Uani 1 1 d . . . . .
H59A H 0.631619 0.136748 0.311213 0.286 Uiso 1 1 calc R U . . .
H59B H 0.618458 0.027196 0.331546 0.286 Uiso 1 1 calc R U . . .
H59C H 0.742173 0.102037 0.335186 0.286 Uiso 1 1 calc R U . . .
C60 C 0.4608(4) 0.1456(3) 0.5370(2) 0.0965(12) Uani 1 1 d . . . . .
H60A H 0.462218 0.108128 0.575930 0.145 Uiso 1 1 calc R U . . .
H60B H 0.396861 0.108915 0.500708 0.145 Uiso 1 1 calc R U . . .
H60C H 0.452020 0.210906 0.550961 0.145 Uiso 1 1 calc R U . . .
C61 C 0.5257(4) 0.5984(4) 0.9274(2) 0.1210(18) Uani 1 1 d . . . . .
H61A H 0.507153 0.527331 0.910941 0.182 Uiso 1 1 calc R U . . .
H61B H 0.517229 0.606708 0.974806 0.182 Uiso 1 1 calc R U . . .
H61C H 0.604263 0.631753 0.924071 0.182 Uiso 1 1 calc R U . . .
C62 C 0.3064(6) 0.8579(3) 0.9084(3) 0.148(2) Uani 1 1 d . . . . .
H62A H 0.232803 0.832866 0.921736 0.223 Uiso 1 1 calc R U . . .
H62B H 0.301161 0.905141 0.875688 0.223 Uiso 1 1 calc R U . . .
H62C H 0.364287 0.891372 0.948577 0.223 Uiso 1 1 calc R U . . .
C63 C 0.2633(5) 0.5992(4) 0.7020(2) 0.132(2) Uani 1 1 d . . . . .
H63A H 0.323846 0.606075 0.675680 0.197 Uiso 1 1 calc R U . . .
H63B H 0.211190 0.635820 0.683610 0.197 Uiso 1 1 calc R U . . .
H63C H 0.221487 0.528619 0.699023 0.197 Uiso 1 1 calc R U . . .
C64 C 0.2172(4) 0.1944(3) 0.64027(18) 0.0972(13) Uani 1 1 d . . . . .
H64A H 0.231380 0.266710 0.643983 0.146 Uiso 1 1 calc R U . . .
H64B H 0.145364 0.161640 0.608712 0.146 Uiso 1 1 calc R U . . .
H64C H 0.279320 0.176421 0.623342 0.146 Uiso 1 1 calc R U . . .
C65 C 0.0491(4) -0.0710(3) 0.7851(2) 0.1063(14) Uani 1 1 d . . . . .
H65A H 0.071901 -0.091354 0.829384 0.159 Uiso 1 1 calc R U . . .
H65B H 0.053904 -0.119632 0.748961 0.159 Uiso 1 1 calc R U . . .
H65C H -0.029221 -0.067592 0.780071 0.159 Uiso 1 1 calc R U . . .
C66 C 0.3340(4) 0.2576(3) 0.90134(18) 0.0951(13) Uani 1 1 d . . . . .
H66A H 0.412689 0.286583 0.896375 0.143 Uiso 1 1 calc R U . . .
H66B H 0.332758 0.216920 0.938653 0.143 Uiso 1 1 calc R U . . .
H66C H 0.300233 0.310970 0.911251 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.2920(15) . ?
Dy1 O2 2.2780(17) . ?
Dy1 O3 2.2755(17) . ?
Dy1 O4 2.3068(15) . ?
Dy1 O5 2.2725(16) . ?
Dy1 O6 2.3035(17) . ?
Dy1 O7 2.3839(17) . ?
O1 C1 1.273(3) . ?
O2 C3 1.254(3) . ?
O3 C6 1.267(3) . ?
O4 C4 1.256(3) . ?
O5 C7 1.261(3) . ?
O6 C9 1.255(3) . ?
O7 C10 1.219(3) . ?
N1 C10 1.299(4) . ?
N1 C11 1.442(5) . ?
N1 C12 1.446(4) . ?
C1 C2 1.377(4) . ?
C1 C13 1.510(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C3 C19 1.504(4) . ?
C4 C5 1.399(4) . ?
C4 C31 1.509(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 C25 1.509(4) . ?
C7 C8 1.389(3) . ?
C7 C37 1.507(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(3) . ?
C9 C43 1.511(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.395(4) . ?
C13 C18 1.385(4) . ?
C14 C15 1.396(4) . ?
C14 C51 1.508(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(5) . ?
C16 C17 1.368(5) . ?
C16 C50 1.520(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 C49 1.503(4) . ?
C19 C20 1.371(4) . ?
C19 C24 1.387(5) . ?
C20 C21 1.394(5) . ?
C20 C52 1.514(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(6) . ?
C22 C23 1.346(6) . ?
C22 C53 1.516(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(5) . ?
C24 C54 1.492(6) . ?
C25 C26 1.383(5) . ?
C25 C30 1.400(4) . ?
C26 C27 1.386(5) . ?
C26 C60 1.496(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(7) . ?
C28 C29 1.355(7) . ?
C28 C59 1.535(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(6) . ?
C30 C58 1.482(6) . ?
C31 C32 1.384(5) . ?
C31 C36 1.376(5) . ?
C32 C33 1.390(4) . ?
C32 C55 1.496(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.353(7) . ?
C34 C35 1.360(8) . ?
C34 C56 1.534(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(5) . ?
C36 C57 1.512(7) . ?
C37 C38 1.385(4) . ?
C37 C42 1.389(4) . ?
C38 C39 1.382(4) . ?
C38 C64 1.512(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 C41 1.364(4) . ?
C40 C65 1.515(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(4) . ?
C42 C66 1.505(4) . ?
C43 C44 1.388(4) . ?
C43 C48 1.386(4) . ?
C44 C45 1.397(5) . ?
C44 C63 1.507(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.370(6) . ?
C46 C47 1.359(6) . ?
C46 C62 1.536(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(4) . ?
C48 C61 1.509(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O4 135.00(6) . . ?
O1 Dy1 O6 82.21(6) . . ?
O1 Dy1 O7 77.04(6) . . ?
O2 Dy1 O1 74.52(6) . . ?
O2 Dy1 O4 74.85(6) . . ?
O2 Dy1 O6 86.69(7) . . ?
O2 Dy1 O7 149.84(6) . . ?
O3 Dy1 O1 87.88(6) . . ?
O3 Dy1 O2 111.96(7) . . ?
O3 Dy1 O4 74.07(6) . . ?
O3 Dy1 O6 155.75(7) . . ?
O3 Dy1 O7 76.53(6) . . ?
O4 Dy1 O7 134.24(6) . . ?
O5 Dy1 O1 148.83(6) . . ?
O5 Dy1 O2 123.04(6) . . ?
O5 Dy1 O3 105.50(6) . . ?
O5 Dy1 O4 76.16(6) . . ?
O5 Dy1 O6 74.18(6) . . ?
O5 Dy1 O7 78.92(6) . . ?
O6 Dy1 O4 127.69(6) . . ?
O6 Dy1 O7 79.69(7) . . ?
C1 O1 Dy1 133.76(15) . . ?
C3 O2 Dy1 136.79(15) . . ?
C6 O3 Dy1 134.01(15) . . ?
C4 O4 Dy1 134.39(16) . . ?
C7 O5 Dy1 136.52(14) . . ?
C9 O6 Dy1 134.77(15) . . ?
C10 O7 Dy1 129.26(18) . . ?
C10 N1 C11 120.2(3) . . ?
C10 N1 C12 123.2(3) . . ?
C11 N1 C12 116.6(3) . . ?
O1 C1 C2 125.2(2) . . ?
O1 C1 C13 115.7(2) . . ?
C2 C1 C13 119.0(2) . . ?
C1 C2 H2 117.5 . . ?
C1 C2 C3 125.0(2) . . ?
C3 C2 H2 117.5 . . ?
O2 C3 C2 123.2(2) . . ?
O2 C3 C19 117.6(2) . . ?
C2 C3 C19 119.0(2) . . ?
O4 C4 C5 124.4(2) . . ?
O4 C4 C31 116.2(2) . . ?
C5 C4 C31 119.4(2) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 H5 118.0 . . ?
O3 C6 C5 125.1(2) . . ?
O3 C6 C25 116.2(2) . . ?
C5 C6 C25 118.6(2) . . ?
O5 C7 C8 124.5(2) . . ?
O5 C7 C37 115.5(2) . . ?
C8 C7 C37 119.9(2) . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C9 123.7(2) . . ?
C9 C8 H8 118.2 . . ?
O6 C9 C8 125.1(2) . . ?
O6 C9 C43 116.7(2) . . ?
C8 C9 C43 118.1(2) . . ?
O7 C10 N1 126.0(3) . . ?
O7 C10 H10 117.0 . . ?
N1 C10 H10 117.0 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C1 119.0(2) . . ?
C18 C13 C1 119.5(2) . . ?
C18 C13 C14 121.5(2) . . ?
C13 C14 C15 117.0(3) . . ?
C13 C14 C51 121.8(2) . . ?
C15 C14 C51 121.2(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.0(3) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C50 120.6(3) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C50 121.2(4) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 118.4(3) . . ?
C13 C18 C49 121.1(2) . . ?
C17 C18 C49 120.6(3) . . ?
C20 C19 C3 118.3(3) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 C3 122.2(3) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C52 120.5(3) . . ?
C21 C20 C52 120.2(4) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.6(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C53 121.9(5) . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C53 120.9(4) . . ?
C22 C23 H23 118.4 . . ?
C22 C23 C24 123.2(4) . . ?
C24 C23 H23 118.4 . . ?
C19 C24 C23 118.2(4) . . ?
C19 C24 C54 121.2(3) . . ?
C23 C24 C54 120.6(4) . . ?
C26 C25 C6 119.6(3) . . ?
C26 C25 C30 120.4(3) . . ?
C30 C25 C6 119.9(3) . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 C60 120.9(3) . . ?
C27 C26 C60 120.7(4) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C59 121.9(6) . . ?
C29 C28 C59 120.0(6) . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.1(4) . . ?
C30 C29 H29 118.5 . . ?
C25 C30 C58 120.8(4) . . ?
C29 C30 C25 117.0(4) . . ?
C29 C30 C58 122.2(4) . . ?
C32 C31 C4 118.8(3) . . ?
C36 C31 C4 120.3(3) . . ?
C36 C31 C32 120.8(3) . . ?
C31 C32 C33 118.1(4) . . ?
C31 C32 C55 122.3(3) . . ?
C33 C32 C55 119.5(4) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 C56 120.0(6) . . ?
C35 C34 C56 121.7(6) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(4) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.2(4) . . ?
C31 C36 C57 122.0(3) . . ?
C35 C36 C57 119.8(4) . . ?
C38 C37 C7 120.0(2) . . ?
C38 C37 C42 120.2(2) . . ?
C42 C37 C7 119.6(2) . . ?
C37 C38 C64 120.7(3) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 C64 120.3(3) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C65 120.9(3) . . ?
C41 C40 C39 118.1(3) . . ?
C41 C40 C65 121.0(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 118.8(2) . . ?
C37 C42 C66 122.1(2) . . ?
C41 C42 C66 119.1(3) . . ?
C44 C43 C9 121.6(3) . . ?
C48 C43 C9 117.8(2) . . ?
C48 C43 C44 120.6(3) . . ?
C43 C44 C45 117.5(4) . . ?
C43 C44 C63 121.5(3) . . ?
C45 C44 C63 120.9(3) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.8(4) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C62 121.1(4) . . ?
C47 C46 C45 118.0(3) . . ?
C47 C46 C62 120.8(5) . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.1(4) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C61 120.4(3) . . ?
C47 C48 C43 119.1(3) . . ?
C47 C48 C61 120.5(3) . . ?
C18 C49 H49A 109.5 . . ?
C18 C49 H49B 109.5 . . ?
C18 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50A 109.5 . . ?
C16 C50 H50B 109.5 . . ?
C16 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C51 H51A 109.5 . . ?
C14 C51 H51B 109.5 . . ?
C14 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 H54A 109.5 . . ?
C24 C54 H54B 109.5 . . ?
C24 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C34 C56 H56A 109.5 . . ?
C34 C56 H56B 109.5 . . ?
C34 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
C36 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C30 C58 H58A 109.5 . . ?
C30 C58 H58B 109.5 . . ?
C30 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C59 H59A 109.5 . . ?
C28 C59 H59B 109.5 . . ?
C28 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C26 C60 H60A 109.5 . . ?
C26 C60 H60B 109.5 . . ?
C26 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 C63 H63A 109.5 . . ?
C44 C63 H63B 109.5 . . ?
C44 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C38 C64 H64A 109.5 . . ?
C38 C64 H64B 109.5 . . ?
C38 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C42 C66 H66A 109.5 . . ?
C42 C66 H66B 109.5 . . ?
C42 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 O1 C1 C2 13.5(4) . . . . ?
Dy1 O1 C1 C13 -169.13(17) . . . . ?
Dy1 O2 C3 C2 8.6(4) . . . . ?
Dy1 O2 C3 C19 -166.94(19) . . . . ?
Dy1 O3 C6 C5 -17.5(4) . . . . ?
Dy1 O3 C6 C25 160.2(2) . . . . ?
Dy1 O4 C4 C5 9.9(4) . . . . ?
Dy1 O4 C4 C31 -170.34(19) . . . . ?
Dy1 O5 C7 C8 -2.4(4) . . . . ?
Dy1 O5 C7 C37 179.05(16) . . . . ?
Dy1 O6 C9 C8 6.9(4) . . . . ?
Dy1 O6 C9 C43 -176.37(17) . . . . ?
Dy1 O7 C10 N1 -178.0(2) . . . . ?
O1 C1 C2 C3 -2.1(5) . . . . ?
O1 C1 C13 C14 90.4(3) . . . . ?
O1 C1 C13 C18 -89.8(3) . . . . ?
O2 C3 C19 C20 74.6(4) . . . . ?
O2 C3 C19 C24 -106.6(3) . . . . ?
O3 C6 C25 C26 -86.9(3) . . . . ?
O3 C6 C25 C30 91.4(3) . . . . ?
O4 C4 C5 C6 5.3(5) . . . . ?
O4 C4 C31 C32 70.3(4) . . . . ?
O4 C4 C31 C36 -106.9(4) . . . . ?
O5 C7 C8 C9 -7.5(4) . . . . ?
O5 C7 C37 C38 -73.1(3) . . . . ?
O5 C7 C37 C42 102.0(3) . . . . ?
O6 C9 C43 C44 108.4(3) . . . . ?
O6 C9 C43 C48 -72.6(3) . . . . ?
C1 C2 C3 O2 -8.7(5) . . . . ?
C1 C2 C3 C19 166.8(3) . . . . ?
C1 C13 C14 C15 179.3(3) . . . . ?
C1 C13 C14 C51 -0.4(4) . . . . ?
C1 C13 C18 C17 -179.9(2) . . . . ?
C1 C13 C18 C49 -1.5(4) . . . . ?
C2 C1 C13 C14 -92.1(3) . . . . ?
C2 C1 C13 C18 87.7(3) . . . . ?
C2 C3 C19 C20 -101.2(3) . . . . ?
C2 C3 C19 C24 77.6(4) . . . . ?
C3 C19 C20 C21 178.4(3) . . . . ?
C3 C19 C20 C52 -0.3(5) . . . . ?
C3 C19 C24 C23 -179.2(3) . . . . ?
C3 C19 C24 C54 2.8(6) . . . . ?
C4 C5 C6 O3 -1.7(5) . . . . ?
C4 C5 C6 C25 -179.4(3) . . . . ?
C4 C31 C32 C33 -178.3(3) . . . . ?
C4 C31 C32 C55 0.4(5) . . . . ?
C4 C31 C36 C35 176.4(4) . . . . ?
C4 C31 C36 C57 -3.8(6) . . . . ?
C5 C4 C31 C32 -109.9(3) . . . . ?
C5 C4 C31 C36 72.8(4) . . . . ?
C5 C6 C25 C26 91.0(3) . . . . ?
C5 C6 C25 C30 -90.7(3) . . . . ?
C6 C25 C26 C27 179.7(3) . . . . ?
C6 C25 C26 C60 0.8(4) . . . . ?
C6 C25 C30 C29 180.0(3) . . . . ?
C6 C25 C30 C58 -0.8(4) . . . . ?
C7 C8 C9 O6 5.2(5) . . . . ?
C7 C8 C9 C43 -171.5(3) . . . . ?
C7 C37 C38 C39 174.4(3) . . . . ?
C7 C37 C38 C64 -6.6(4) . . . . ?
C7 C37 C42 C41 -174.2(3) . . . . ?
C7 C37 C42 C66 4.8(4) . . . . ?
C8 C7 C37 C38 108.3(3) . . . . ?
C8 C7 C37 C42 -76.6(3) . . . . ?
C8 C9 C43 C44 -74.6(4) . . . . ?
C8 C9 C43 C48 104.3(3) . . . . ?
C9 C43 C44 C45 178.5(3) . . . . ?
C9 C43 C44 C63 -4.3(5) . . . . ?
C9 C43 C48 C47 -178.4(3) . . . . ?
C9 C43 C48 C61 -1.2(5) . . . . ?
C11 N1 C10 O7 -1.0(5) . . . . ?
C12 N1 C10 O7 178.8(3) . . . . ?
C13 C1 C2 C3 -179.4(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
C14 C13 C18 C49 178.4(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C14 C15 C16 C50 -179.4(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C16 C17 C18 C49 -177.8(3) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C18 C13 C14 C51 179.8(3) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C20 C19 C24 C54 -178.4(5) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C53 -179.6(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C19 1.2(6) . . . . ?
C22 C23 C24 C54 179.2(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C24 C19 C20 C52 -179.1(4) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C25 C30 C29 -1.8(4) . . . . ?
C26 C25 C30 C58 177.4(3) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C28 C59 179.6(4) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C28 C29 C30 C58 -178.5(4) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?
C30 C25 C26 C60 -177.4(3) . . . . ?
C31 C4 C5 C6 -174.4(3) . . . . ?
C31 C32 C33 C34 2.4(6) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
C32 C31 C36 C57 179.0(5) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C32 C33 C34 C56 177.9(5) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 C31 1.5(7) . . . . ?
C34 C35 C36 C57 -178.3(6) . . . . ?
C36 C31 C32 C33 -1.1(5) . . . . ?
C36 C31 C32 C55 177.6(4) . . . . ?
C37 C7 C8 C9 171.0(3) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C37 C42 C41 0.9(4) . . . . ?
C38 C37 C42 C66 179.9(3) . . . . ?
C38 C39 C40 C41 1.8(5) . . . . ?
C38 C39 C40 C65 -179.9(3) . . . . ?
C39 C40 C41 C42 -1.5(5) . . . . ?
C40 C41 C42 C37 0.2(5) . . . . ?
C40 C41 C42 C66 -178.8(3) . . . . ?
C42 C37 C38 C39 -0.6(4) . . . . ?
C42 C37 C38 C64 178.4(3) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C43 C48 C47 0.5(5) . . . . ?
C44 C43 C48 C61 177.7(4) . . . . ?
C44 C45 C46 C47 1.7(6) . . . . ?
C44 C45 C46 C62 -176.7(4) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C46 C47 C48 C43 0.5(6) . . . . ?
C46 C47 C48 C61 -176.8(4) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
C48 C43 C44 C63 176.8(4) . . . . ?
C50 C16 C17 C18 178.8(3) . . . . ?
C51 C14 C15 C16 -179.8(3) . . . . ?
C52 C20 C21 C22 179.2(5) . . . . ?
C53 C22 C23 C24 178.8(4) . . . . ?
C55 C32 C33 C34 -176.4(5) . . . . ?
C56 C34 C35 C36 -179.8(5) . . . . ?
C59 C28 C29 C30 -180.0(4) . . . . ?
C60 C26 C27 C28 179.0(4) . . . . ?
C62 C46 C47 C48 176.9(4) . . . . ?
C63 C44 C45 C46 -177.9(4) . . . . ?
C64 C38 C39 C40 -179.8(3) . . . . ?
C65 C40 C41 C42 -179.8(3) . . . . ?

_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_aj0764
_database_code_depnum_ccdc_archive 'CCDC 2023663'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H76 Dy0.091 N O7 Y0.909'
_chemical_formula_sum            'C66 H76 Dy0.09 N O7 Y0.91'
_chemical_formula_weight         1090.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H20N1DyYO6
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5954(4)
_cell_length_b                   23.3723(7)
_cell_length_c                   20.4784(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.867(3)
_cell_angle_gamma                90
_cell_volume                     5939.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18204
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      28.7410
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2306
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72075
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.991
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00 -16.00   0.50    9.89    --    7.10 -37.00-166.00   50
  2  ω      6.00  31.00   0.50    9.89    --    7.10  37.00 -10.00   50
  3  ω    -55.00 -30.00   0.50    9.89    --   -7.50 -37.00-166.00   50
  4  ω     -8.00  17.00   0.50    9.89    --   -7.50  37.00 -10.00   50
  5  ω     50.00  93.00   0.50    9.89    --    7.10  77.00   0.00   86
  6  ω     19.00  92.00   0.50    9.89    --    7.10  57.00 -30.00  146
  7  ω     67.00  94.00   0.50    9.89    --    7.10  77.00 150.00   54
  8  ω     50.00  75.00   0.50    9.89    --    7.10  77.00-120.00   50
  9  ω     51.00  90.00   0.50    9.89    --    7.10  77.00-150.00   78
 10  ω     50.00  93.00   0.50    9.89    --    7.10  77.00  60.00   86
 11  ω    -49.00  -1.00   0.50    9.89    --   -7.50 -77.00 120.00   96
 12  ω    -37.00  36.00   0.50    9.89    --   -7.50  57.00  60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0125534000
_diffrn_orient_matrix_UB_12      -0.0002841000
_diffrn_orient_matrix_UB_13      0.0351279000
_diffrn_orient_matrix_UB_21      0.0491443000
_diffrn_orient_matrix_UB_22      0.0144078000
_diffrn_orient_matrix_UB_23      -0.0013429000
_diffrn_orient_matrix_UB_31      -0.0263109000
_diffrn_orient_matrix_UB_32      0.0267078000
_diffrn_orient_matrix_UB_33      0.0011297000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9527
_reflns_number_total             13977
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         13977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+10.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Dy1, Y1}
3. Uiso/Uaniso restraints and constraints
Uanis(Dy1) = Uanis(Y1)
4. Others
 Sof(Y1)=1-FVAR(1)
 Sof(Dy1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C10(H10), C15(H15), C17(H17), C21(H21), C23(H23),
 C27(H27), C29(H29), C33(H33), C35(H35), C39(H39), C41(H41), C45(H45), C47(H47)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.40976(2) 0.29327(2) 0.78770(2) 0.01678(9) Uani 0.091(2) 1 d . . P . .
Y1 Y 0.40976(2) 0.29327(2) 0.78770(2) 0.01678(9) Uani 0.909(2) 1 d . . P . .
O1 O 0.47392(18) 0.37339(9) 0.84272(10) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.50967(18) 0.33996(9) 0.71967(10) 0.0249(5) Uani 1 1 d . . . . .
O3 O 0.25282(17) 0.30870(9) 0.83101(10) 0.0226(5) Uani 1 1 d . . . . .
O4 O 0.28788(18) 0.32398(10) 0.70104(10) 0.0278(5) Uani 1 1 d . . . . .
O5 O 0.32397(17) 0.20501(9) 0.76604(11) 0.0269(5) Uani 1 1 d . . . . .
O6 O 0.54042(17) 0.23238(9) 0.76705(11) 0.0268(5) Uani 1 1 d . . . . .
O7 O 0.45433(18) 0.25393(9) 0.89374(11) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.4277(2) 0.20589(13) 0.98530(13) 0.0353(7) Uani 1 1 d . . . . .
C1 C 0.5363(3) 0.41491(14) 0.83361(15) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.5913(3) 0.41889(14) 0.78076(16) 0.0293(8) Uani 1 1 d . . . . .
H2 H 0.642493 0.447662 0.781572 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5740(3) 0.38196(13) 0.72613(15) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.1877(3) 0.33593(13) 0.69087(15) 0.0235(7) Uani 1 1 d . . . . .
C5 C 0.1213(3) 0.33176(14) 0.73810(16) 0.0274(8) Uani 1 1 d . . . . .
H5 H 0.048830 0.340719 0.725212 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1561(3) 0.31499(13) 0.80379(15) 0.0219(7) Uani 1 1 d . . . . .
C7 C 0.3553(3) 0.15597(14) 0.75125(16) 0.0268(7) Uani 1 1 d . . . . .
C8 C 0.4586(3) 0.14294(15) 0.73868(19) 0.0354(9) Uani 1 1 d . . . . .
H8 H 0.471391 0.105800 0.725686 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5429(3) 0.18184(14) 0.74437(16) 0.0244(7) Uani 1 1 d . . . . .
C10 C 0.3997(3) 0.24241(14) 0.93693(16) 0.0301(8) Uani 1 1 d . . . . .
H10 H 0.333945 0.261072 0.934813 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5284(4) 0.17356(18) 0.9895(2) 0.0532(12) Uani 1 1 d . . . . .
H11A H 0.512318 0.134611 0.976516 0.080 Uiso 1 1 calc R U . . .
H11B H 0.566776 0.174488 1.034217 0.080 Uiso 1 1 calc R U . . .
H11C H 0.571982 0.190399 0.960465 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3586(4) 0.1918(2) 1.0330(2) 0.0592(13) Uani 1 1 d . . . . .
H12A H 0.297839 0.217230 1.027213 0.089 Uiso 1 1 calc R U . . .
H12B H 0.398455 0.195777 1.077106 0.089 Uiso 1 1 calc R U . . .
H12C H 0.333762 0.153065 1.026159 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5470(3) 0.46373(13) 0.88219(15) 0.0246(7) Uani 1 1 d . . . . .
C14 C 0.6376(3) 0.47050(14) 0.93078(16) 0.0292(8) Uani 1 1 d . . . . .
C15 C 0.6443(3) 0.51837(15) 0.97180(17) 0.0352(9) Uani 1 1 d . . . . .
H15 H 0.704281 0.522747 1.004889 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5644(3) 0.55955(14) 0.96474(17) 0.0342(9) Uani 1 1 d . . . . .
C17 C 0.4745(3) 0.55110(14) 0.91693(17) 0.0350(9) Uani 1 1 d . . . . .
H17 H 0.419785 0.578283 0.912053 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4626(3) 0.50325(14) 0.87561(16) 0.0292(8) Uani 1 1 d . . . . .
C19 C 0.6346(3) 0.39248(13) 0.67034(15) 0.0228(7) Uani 1 1 d . . . . .
C20 C 0.5974(3) 0.43330(14) 0.62193(16) 0.0277(8) Uani 1 1 d . . . . .
C21 C 0.6536(3) 0.44079(15) 0.56973(16) 0.0314(8) Uani 1 1 d . . . . .
H21 H 0.629310 0.467834 0.537287 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7445(3) 0.40921(15) 0.56472(16) 0.0312(8) Uani 1 1 d . . . . .
C23 C 0.7806(3) 0.36953(15) 0.61373(17) 0.0304(8) Uani 1 1 d . . . . .
H23 H 0.842061 0.348307 0.610892 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7275(3) 0.36046(14) 0.66713(16) 0.0249(7) Uani 1 1 d . . . . .
C25 C 0.0687(3) 0.30233(14) 0.84373(15) 0.0253(7) Uani 1 1 d . . . . .
C26 C 0.0076(3) 0.25244(14) 0.82829(16) 0.0281(8) Uani 1 1 d . . . . .
C27 C -0.0792(3) 0.24228(16) 0.86069(18) 0.0351(9) Uani 1 1 d . . . . .
H27 H -0.120680 0.209617 0.850021 0.042 Uiso 1 1 calc R U . . .
C28 C -0.1056(3) 0.27913(16) 0.90812(19) 0.0401(10) Uani 1 1 d . . . . .
C29 C -0.0414(3) 0.32718(16) 0.92407(18) 0.0379(9) Uani 1 1 d . . . . .
H29 H -0.057299 0.351925 0.956642 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0461(3) 0.33955(15) 0.89276(16) 0.0299(8) Uani 1 1 d . . . . .
C31 C 0.1416(3) 0.35510(14) 0.62153(15) 0.0249(7) Uani 1 1 d . . . . .
C32 C 0.0960(3) 0.31563(15) 0.57396(17) 0.0355(9) Uani 1 1 d . . . . .
C33 C 0.0625(3) 0.33437(17) 0.50901(17) 0.0393(9) Uani 1 1 d . . . . .
H33 H 0.033044 0.308013 0.476936 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0716(3) 0.39069(17) 0.49087(16) 0.0337(8) Uani 1 1 d . . . . .
C35 C 0.1145(3) 0.42915(16) 0.53942(18) 0.0386(9) Uani 1 1 d . . . . .
H35 H 0.119899 0.467451 0.528144 0.046 Uiso 1 1 calc R U . . .
C36 C 0.1498(3) 0.41236(15) 0.60480(16) 0.0325(8) Uani 1 1 d . . . . .
C37 C 0.2773(3) 0.10650(13) 0.74624(17) 0.0255(7) Uani 1 1 d . . . . .
C38 C 0.2606(3) 0.07865(14) 0.80365(17) 0.0295(8) Uani 1 1 d . . . . .
C39 C 0.1952(3) 0.03024(15) 0.79784(18) 0.0337(8) Uani 1 1 d . . . . .
H39 H 0.183883 0.011452 0.836080 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1468(3) 0.00931(14) 0.73691(19) 0.0328(8) Uani 1 1 d . . . . .
C41 C 0.1640(3) 0.03786(14) 0.68082(18) 0.0326(8) Uani 1 1 d . . . . .
H41 H 0.132119 0.023917 0.639572 0.039 Uiso 1 1 calc R U . . .
C42 C 0.2276(3) 0.08699(14) 0.68376(17) 0.0280(8) Uani 1 1 d . . . . .
C43 C 0.6447(3) 0.16398(13) 0.72116(16) 0.0247(7) Uani 1 1 d . . . . .
C44 C 0.7206(3) 0.12970(14) 0.76050(17) 0.0286(8) Uani 1 1 d . . . . .
C45 C 0.8117(3) 0.11260(15) 0.7354(2) 0.0367(9) Uani 1 1 d . . . . .
H45 H 0.862897 0.089815 0.761319 0.044 Uiso 1 1 calc R U . . .
C46 C 0.8278(3) 0.12876(16) 0.6725(2) 0.0385(9) Uani 1 1 d . . . . .
C47 C 0.7519(3) 0.16350(16) 0.63527(19) 0.0374(9) Uani 1 1 d . . . . .
H47 H 0.762547 0.175140 0.593451 0.045 Uiso 1 1 calc R U . . .
C48 C 0.6598(3) 0.18159(15) 0.65844(17) 0.0301(8) Uani 1 1 d . . . . .
C49 C 0.3622(3) 0.49503(18) 0.8249(2) 0.0472(10) Uani 1 1 d . . . . .
H49A H 0.381087 0.493088 0.781480 0.071 Uiso 1 1 calc R U . . .
H49B H 0.314206 0.526631 0.826893 0.071 Uiso 1 1 calc R U . . .
H49C H 0.327342 0.460108 0.833978 0.071 Uiso 1 1 calc R U . . .
C50 C 0.5758(4) 0.61306(16) 1.00675(19) 0.0486(11) Uani 1 1 d . . . . .
H50A H 0.610814 0.603810 1.050888 0.073 Uiso 1 1 calc R U . . .
H50B H 0.505738 0.628653 1.008155 0.073 Uiso 1 1 calc R U . . .
H50C H 0.618146 0.640708 0.987888 0.073 Uiso 1 1 calc R U . . .
C51 C 0.7266(3) 0.42677(17) 0.9406(2) 0.0459(10) Uani 1 1 d . . . . .
H51A H 0.698004 0.390329 0.950559 0.069 Uiso 1 1 calc R U . . .
H51B H 0.781482 0.438347 0.976623 0.069 Uiso 1 1 calc R U . . .
H51C H 0.756950 0.423734 0.900818 0.069 Uiso 1 1 calc R U . . .
C52 C 0.4973(3) 0.46799(18) 0.6251(2) 0.0484(11) Uani 1 1 d . . . . .
H52A H 0.439514 0.442823 0.631014 0.073 Uiso 1 1 calc R U . . .
H52B H 0.477575 0.489065 0.584597 0.073 Uiso 1 1 calc R U . . .
H52C H 0.511302 0.494165 0.661696 0.073 Uiso 1 1 calc R U . . .
C53 C 0.8031(4) 0.41717(18) 0.50698(19) 0.0487(11) Uani 1 1 d . . . . .
H53A H 0.872932 0.433327 0.522470 0.073 Uiso 1 1 calc R U . . .
H53B H 0.762503 0.442463 0.475140 0.073 Uiso 1 1 calc R U . . .
H53C H 0.811084 0.380797 0.486602 0.073 Uiso 1 1 calc R U . . .
C54 C 0.7702(3) 0.31797(16) 0.72043(18) 0.0359(9) Uani 1 1 d . . . . .
H54A H 0.802953 0.338027 0.759649 0.054 Uiso 1 1 calc R U . . .
H54B H 0.822889 0.293940 0.705336 0.054 Uiso 1 1 calc R U . . .
H54C H 0.711984 0.294828 0.730292 0.054 Uiso 1 1 calc R U . . .
C55 C 0.0805(5) 0.25370(18) 0.5920(2) 0.0696(16) Uani 1 1 d . . . . .
H55A H 0.141281 0.241267 0.623724 0.104 Uiso 1 1 calc R U . . .
H55B H 0.074391 0.230425 0.552922 0.104 Uiso 1 1 calc R U . . .
H55C H 0.016065 0.250161 0.610835 0.104 Uiso 1 1 calc R U . . .
C56 C 0.0337(3) 0.4100(2) 0.42029(18) 0.0492(11) Uani 1 1 d . . . . .
H56A H 0.036805 0.451014 0.418143 0.074 Uiso 1 1 calc R U . . .
H56B H -0.039177 0.397561 0.405811 0.074 Uiso 1 1 calc R U . . .
H56C H 0.079306 0.393796 0.392086 0.074 Uiso 1 1 calc R U . . .
C57 C 0.1965(4) 0.45590(17) 0.6565(2) 0.0550(12) Uani 1 1 d . . . . .
H57A H 0.147460 0.461620 0.687009 0.083 Uiso 1 1 calc R U . . .
H57B H 0.207395 0.491483 0.635191 0.083 Uiso 1 1 calc R U . . .
H57C H 0.264168 0.442221 0.680107 0.083 Uiso 1 1 calc R U . . .
C58 C 0.0338(3) 0.21027(15) 0.77788(18) 0.0366(8) Uani 1 1 d . . . . .
H58A H -0.002450 0.221264 0.734582 0.055 Uiso 1 1 calc R U . . .
H58B H 0.010270 0.172799 0.788281 0.055 Uiso 1 1 calc R U . . .
H58C H 0.110172 0.209835 0.778590 0.055 Uiso 1 1 calc R U . . .
C59 C -0.2013(4) 0.2666(2) 0.9417(3) 0.0648(14) Uani 1 1 d . . . . .
H59A H -0.265653 0.264779 0.908963 0.097 Uiso 1 1 calc R U . . .
H59B H -0.208440 0.296464 0.972878 0.097 Uiso 1 1 calc R U . . .
H59C H -0.190585 0.230666 0.964574 0.097 Uiso 1 1 calc R U . . .
C60 C 0.1139(3) 0.39189(17) 0.91164(19) 0.0433(10) Uani 1 1 d . . . . .
H60A H 0.176940 0.381498 0.942695 0.065 Uiso 1 1 calc R U . . .
H60B H 0.072869 0.419522 0.931534 0.065 Uiso 1 1 calc R U . . .
H60C H 0.135038 0.408073 0.872738 0.065 Uiso 1 1 calc R U . . .
C61 C 0.5777(3) 0.21867(18) 0.61620(18) 0.0444(10) Uani 1 1 d . . . . .
H61A H 0.507812 0.201288 0.612384 0.067 Uiso 1 1 calc R U . . .
H61B H 0.596421 0.222678 0.572925 0.067 Uiso 1 1 calc R U . . .
H61C H 0.576339 0.255701 0.636319 0.067 Uiso 1 1 calc R U . . .
C62 C 0.9256(3) 0.10800(19) 0.6456(3) 0.0603(13) Uani 1 1 d . . . . .
H62A H 0.914779 0.068980 0.631392 0.090 Uiso 1 1 calc R U . . .
H62B H 0.988090 0.110443 0.679707 0.090 Uiso 1 1 calc R U . . .
H62C H 0.935970 0.131396 0.608709 0.090 Uiso 1 1 calc R U . . .
C63 C 0.7045(3) 0.11109(17) 0.82844(19) 0.0439(10) Uani 1 1 d . . . . .
H63A H 0.680326 0.143035 0.851444 0.066 Uiso 1 1 calc R U . . .
H63B H 0.771448 0.097144 0.852789 0.066 Uiso 1 1 calc R U . . .
H63C H 0.651508 0.081199 0.824435 0.066 Uiso 1 1 calc R U . . .
C64 C 0.3128(3) 0.10028(17) 0.87095(19) 0.0469(10) Uani 1 1 d . . . . .
H64A H 0.387924 0.107296 0.870988 0.070 Uiso 1 1 calc R U . . .
H64B H 0.305244 0.072127 0.903977 0.070 Uiso 1 1 calc R U . . .
H64C H 0.278510 0.135184 0.880703 0.070 Uiso 1 1 calc R U . . .
C65 C 0.0746(3) -0.04294(16) 0.7320(2) 0.0512(11) Uani 1 1 d . . . . .
H65A H 0.000765 -0.031331 0.719801 0.077 Uiso 1 1 calc R U . . .
H65B H 0.084295 -0.062087 0.774060 0.077 Uiso 1 1 calc R U . . .
H65C H 0.093048 -0.068495 0.698965 0.077 Uiso 1 1 calc R U . . .
C66 C 0.2411(3) 0.11809(17) 0.62147(18) 0.0439(10) Uani 1 1 d . . . . .
H66A H 0.238214 0.158597 0.628697 0.066 Uiso 1 1 calc R U . . .
H66B H 0.184258 0.107251 0.586172 0.066 Uiso 1 1 calc R U . . .
H66C H 0.309409 0.108273 0.609741 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.262(2) . ?
Dy1 O2 2.306(2) . ?
Dy1 O3 2.329(2) . ?
Dy1 O4 2.255(2) . ?
Dy1 O5 2.336(2) . ?
Dy1 O6 2.270(2) . ?
Dy1 O7 2.336(2) . ?
O1 C1 1.282(4) . ?
O2 C3 1.265(4) . ?
O3 C6 1.258(4) . ?
O4 C4 1.274(4) . ?
O5 C7 1.266(4) . ?
O6 C9 1.272(4) . ?
O7 C10 1.240(4) . ?
N1 C10 1.309(4) . ?
N1 C11 1.466(5) . ?
N1 C12 1.453(5) . ?
C1 C2 1.384(4) . ?
C1 C13 1.505(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(4) . ?
C3 C19 1.500(4) . ?
C4 C5 1.386(4) . ?
C4 C31 1.507(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(4) . ?
C6 C25 1.509(4) . ?
C7 C8 1.402(5) . ?
C7 C37 1.510(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(5) . ?
C9 C43 1.501(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.388(5) . ?
C13 C18 1.397(5) . ?
C14 C15 1.393(5) . ?
C14 C51 1.505(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C16 C17 1.379(5) . ?
C16 C50 1.511(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(5) . ?
C18 C49 1.505(5) . ?
C19 C20 1.398(5) . ?
C19 C24 1.400(4) . ?
C20 C21 1.391(5) . ?
C20 C52 1.509(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 C23 1.385(5) . ?
C22 C53 1.509(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(5) . ?
C24 C54 1.505(5) . ?
C25 C26 1.403(5) . ?
C25 C30 1.394(5) . ?
C26 C27 1.393(5) . ?
C26 C58 1.504(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(5) . ?
C28 C29 1.389(6) . ?
C28 C59 1.516(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.397(5) . ?
C30 C60 1.504(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.395(5) . ?
C32 C55 1.515(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C34 C35 1.380(5) . ?
C34 C56 1.512(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(5) . ?
C36 C57 1.513(5) . ?
C37 C38 1.391(5) . ?
C37 C42 1.401(5) . ?
C38 C39 1.392(5) . ?
C38 C64 1.509(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(5) . ?
C40 C41 1.377(5) . ?
C40 C65 1.516(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.395(5) . ?
C42 C66 1.503(5) . ?
C43 C44 1.393(5) . ?
C43 C48 1.392(5) . ?
C44 C45 1.394(5) . ?
C44 C63 1.504(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(5) . ?
C46 C47 1.381(5) . ?
C46 C62 1.513(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(5) . ?
C48 C61 1.504(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 73.96(7) . . ?
O1 Dy1 O3 86.34(8) . . ?
O1 Dy1 O5 160.02(7) . . ?
O1 Dy1 O6 113.79(8) . . ?
O1 Dy1 O7 81.63(8) . . ?
O2 Dy1 O3 138.03(7) . . ?
O2 Dy1 O5 125.87(7) . . ?
O2 Dy1 O7 132.75(8) . . ?
O3 Dy1 O5 79.27(7) . . ?
O3 Dy1 O7 77.96(7) . . ?
O4 Dy1 O1 105.38(8) . . ?
O4 Dy1 O2 75.07(8) . . ?
O4 Dy1 O3 75.09(7) . . ?
O4 Dy1 O5 84.34(8) . . ?
O4 Dy1 O6 118.07(8) . . ?
O4 Dy1 O7 151.55(8) . . ?
O5 Dy1 O7 81.87(8) . . ?
O6 Dy1 O2 72.30(8) . . ?
O6 Dy1 O3 149.07(8) . . ?
O6 Dy1 O5 74.78(7) . . ?
O6 Dy1 O7 81.95(8) . . ?
C1 O1 Dy1 136.84(19) . . ?
C3 O2 Dy1 135.24(19) . . ?
C6 O3 Dy1 132.05(19) . . ?
C4 O4 Dy1 136.0(2) . . ?
C7 O5 Dy1 133.8(2) . . ?
C9 O6 Dy1 135.6(2) . . ?
C10 O7 Dy1 132.4(2) . . ?
C10 N1 C11 119.9(3) . . ?
C10 N1 C12 122.8(3) . . ?
C12 N1 C11 117.1(3) . . ?
O1 C1 C2 124.5(3) . . ?
O1 C1 C13 117.7(3) . . ?
C2 C1 C13 117.8(3) . . ?
C1 C2 H2 118.2 . . ?
C1 C2 C3 123.6(3) . . ?
C3 C2 H2 118.2 . . ?
O2 C3 C2 124.8(3) . . ?
O2 C3 C19 116.6(3) . . ?
C2 C3 C19 118.5(3) . . ?
O4 C4 C5 124.7(3) . . ?
O4 C4 C31 115.5(3) . . ?
C5 C4 C31 119.8(3) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
O3 C6 C5 125.4(3) . . ?
O3 C6 C25 118.6(3) . . ?
C5 C6 C25 116.1(3) . . ?
O5 C7 C8 125.3(3) . . ?
O5 C7 C37 118.9(3) . . ?
C8 C7 C37 115.8(3) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.3(3) . . ?
C9 C8 H8 117.9 . . ?
O6 C9 C8 124.9(3) . . ?
O6 C9 C43 116.8(3) . . ?
C8 C9 C43 118.3(3) . . ?
O7 C10 N1 124.8(3) . . ?
O7 C10 H10 117.6 . . ?
N1 C10 H10 117.6 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C1 122.0(3) . . ?
C14 C13 C18 120.8(3) . . ?
C18 C13 C1 117.2(3) . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C51 121.3(3) . . ?
C15 C14 C51 119.9(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C50 121.4(4) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C50 120.6(4) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C49 121.2(3) . . ?
C17 C18 C13 118.1(3) . . ?
C17 C18 C49 120.8(3) . . ?
C20 C19 C3 120.0(3) . . ?
C20 C19 C24 120.9(3) . . ?
C24 C19 C3 119.1(3) . . ?
C19 C20 C52 121.2(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C52 120.3(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 C53 121.0(3) . . ?
C23 C22 C53 120.5(3) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C54 121.1(3) . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 C54 120.7(3) . . ?
C26 C25 C6 117.6(3) . . ?
C30 C25 C6 121.7(3) . . ?
C30 C25 C26 120.6(3) . . ?
C25 C26 C58 121.6(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C58 119.8(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C59 120.3(4) . . ?
C29 C28 C59 121.7(4) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.1(3) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C29 118.4(3) . . ?
C25 C30 C60 121.0(3) . . ?
C29 C30 C60 120.5(3) . . ?
C32 C31 C4 120.6(3) . . ?
C36 C31 C4 119.1(3) . . ?
C36 C31 C32 120.3(3) . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 C55 121.2(3) . . ?
C33 C32 C55 120.1(3) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 C56 121.1(3) . . ?
C35 C34 C56 121.0(4) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.9(3) . . ?
C31 C36 C57 120.8(3) . . ?
C35 C36 C57 120.3(3) . . ?
C38 C37 C7 119.5(3) . . ?
C38 C37 C42 120.7(3) . . ?
C42 C37 C7 119.7(3) . . ?
C37 C38 C39 118.8(3) . . ?
C37 C38 C64 120.6(3) . . ?
C39 C38 C64 120.6(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C65 120.8(4) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C65 120.9(3) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.3(3) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C66 121.3(3) . . ?
C41 C42 C37 118.1(3) . . ?
C41 C42 C66 120.6(3) . . ?
C44 C43 C9 121.0(3) . . ?
C48 C43 C9 118.0(3) . . ?
C48 C43 C44 121.0(3) . . ?
C43 C44 C45 118.5(3) . . ?
C43 C44 C63 120.9(3) . . ?
C45 C44 C63 120.5(3) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(3) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C62 120.5(4) . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 C62 121.2(4) . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.9(4) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C61 120.8(3) . . ?
C47 C48 C43 118.5(3) . . ?
C47 C48 C61 120.7(3) . . ?
C18 C49 H49A 109.5 . . ?
C18 C49 H49B 109.5 . . ?
C18 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50A 109.5 . . ?
C16 C50 H50B 109.5 . . ?
C16 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C51 H51A 109.5 . . ?
C14 C51 H51B 109.5 . . ?
C14 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 H54A 109.5 . . ?
C24 C54 H54B 109.5 . . ?
C24 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C34 C56 H56A 109.5 . . ?
C34 C56 H56B 109.5 . . ?
C34 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
C36 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C26 C58 H58A 109.5 . . ?
C26 C58 H58B 109.5 . . ?
C26 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C59 H59A 109.5 . . ?
C28 C59 H59B 109.5 . . ?
C28 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C30 C60 H60A 109.5 . . ?
C30 C60 H60B 109.5 . . ?
C30 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 C63 H63A 109.5 . . ?
C44 C63 H63B 109.5 . . ?
C44 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C38 C64 H64A 109.5 . . ?
C38 C64 H64B 109.5 . . ?
C38 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C42 C66 H66A 109.5 . . ?
C42 C66 H66B 109.5 . . ?
C42 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 O1 C1 C2 -3.9(5) . . . . ?
Dy1 O1 C1 C13 173.5(2) . . . . ?
Dy1 O2 C3 C2 -9.5(5) . . . . ?
Dy1 O2 C3 C19 171.0(2) . . . . ?
Dy1 O3 C6 C5 -21.2(5) . . . . ?
Dy1 O3 C6 C25 157.3(2) . . . . ?
Dy1 O4 C4 C5 -0.4(5) . . . . ?
Dy1 O4 C4 C31 -179.6(2) . . . . ?
Dy1 O5 C7 C8 -5.2(5) . . . . ?
Dy1 O5 C7 C37 174.9(2) . . . . ?
Dy1 O6 C9 C8 -15.8(5) . . . . ?
Dy1 O6 C9 C43 163.1(2) . . . . ?
Dy1 O7 C10 N1 158.9(2) . . . . ?
O1 C1 C2 C3 9.0(6) . . . . ?
O1 C1 C13 C14 104.2(4) . . . . ?
O1 C1 C13 C18 -77.2(4) . . . . ?
O2 C3 C19 C20 97.5(4) . . . . ?
O2 C3 C19 C24 -81.7(4) . . . . ?
O3 C6 C25 C26 -107.4(3) . . . . ?
O3 C6 C25 C30 74.8(4) . . . . ?
O4 C4 C5 C6 1.4(5) . . . . ?
O4 C4 C31 C32 92.1(4) . . . . ?
O4 C4 C31 C36 -84.8(4) . . . . ?
O5 C7 C8 C9 3.7(6) . . . . ?
O5 C7 C37 C38 -81.3(4) . . . . ?
O5 C7 C37 C42 102.5(4) . . . . ?
O6 C9 C43 C44 101.2(4) . . . . ?
O6 C9 C43 C48 -80.3(4) . . . . ?
C1 C2 C3 O2 -2.5(5) . . . . ?
C1 C2 C3 C19 177.0(3) . . . . ?
C1 C13 C14 C15 176.7(3) . . . . ?
C1 C13 C14 C51 -4.6(5) . . . . ?
C1 C13 C18 C17 -175.3(3) . . . . ?
C1 C13 C18 C49 3.9(5) . . . . ?
C2 C1 C13 C14 -78.2(4) . . . . ?
C2 C1 C13 C18 100.3(4) . . . . ?
C2 C3 C19 C20 -82.0(4) . . . . ?
C2 C3 C19 C24 98.8(4) . . . . ?
C3 C19 C20 C21 -178.0(3) . . . . ?
C3 C19 C20 C52 0.9(5) . . . . ?
C3 C19 C24 C23 177.9(3) . . . . ?
C3 C19 C24 C54 -3.1(5) . . . . ?
C4 C5 C6 O3 9.7(5) . . . . ?
C4 C5 C6 C25 -168.8(3) . . . . ?
C4 C31 C32 C33 -174.7(3) . . . . ?
C4 C31 C32 C55 6.5(6) . . . . ?
C4 C31 C36 C35 175.2(3) . . . . ?
C4 C31 C36 C57 -4.7(5) . . . . ?
C5 C4 C31 C32 -87.1(4) . . . . ?
C5 C4 C31 C36 95.9(4) . . . . ?
C5 C6 C25 C26 71.2(4) . . . . ?
C5 C6 C25 C30 -106.6(4) . . . . ?
C6 C25 C26 C27 -174.8(3) . . . . ?
C6 C25 C26 C58 5.1(5) . . . . ?
C6 C25 C30 C29 175.1(3) . . . . ?
C6 C25 C30 C60 -4.8(5) . . . . ?
C7 C8 C9 O6 6.5(6) . . . . ?
C7 C8 C9 C43 -172.4(3) . . . . ?
C7 C37 C38 C39 -174.8(3) . . . . ?
C7 C37 C38 C64 4.8(5) . . . . ?
C7 C37 C42 C41 174.0(3) . . . . ?
C7 C37 C42 C66 -6.5(5) . . . . ?
C8 C7 C37 C38 98.7(4) . . . . ?
C8 C7 C37 C42 -77.4(4) . . . . ?
C8 C9 C43 C44 -79.8(4) . . . . ?
C8 C9 C43 C48 98.7(4) . . . . ?
C9 C43 C44 C45 177.6(3) . . . . ?
C9 C43 C44 C63 -2.0(5) . . . . ?
C9 C43 C48 C47 -177.6(3) . . . . ?
C9 C43 C48 C61 1.6(5) . . . . ?
C11 N1 C10 O7 -2.5(5) . . . . ?
C12 N1 C10 O7 -177.0(3) . . . . ?
C13 C1 C2 C3 -168.4(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C13 C18 C17 3.3(5) . . . . ?
C14 C13 C18 C49 -177.5(3) . . . . ?
C14 C15 C16 C17 2.3(5) . . . . ?
C14 C15 C16 C50 -176.2(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 -2.0(5) . . . . ?
C16 C17 C18 C49 178.8(3) . . . . ?
C18 C13 C14 C15 -1.8(5) . . . . ?
C18 C13 C14 C51 177.0(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C19 C24 C23 -1.3(5) . . . . ?
C20 C19 C24 C54 177.8(3) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C20 C21 C22 C53 178.8(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C22 C23 C24 C54 -178.6(3) . . . . ?
C24 C19 C20 C21 1.1(5) . . . . ?
C24 C19 C20 C52 -180.0(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C25 C30 C29 -2.7(5) . . . . ?
C26 C25 C30 C60 177.5(3) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C26 C27 C28 C59 179.5(4) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C28 C29 C30 C25 0.4(5) . . . . ?
C28 C29 C30 C60 -179.7(3) . . . . ?
C30 C25 C26 C27 3.0(5) . . . . ?
C30 C25 C26 C58 -177.1(3) . . . . ?
C31 C4 C5 C6 -179.4(3) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C31 C36 C35 -1.7(5) . . . . ?
C32 C31 C36 C57 178.3(4) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C32 C33 C34 C56 -179.4(4) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C34 C35 C36 C57 179.9(4) . . . . ?
C36 C31 C32 C33 2.3(5) . . . . ?
C36 C31 C32 C55 -176.5(4) . . . . ?
C37 C7 C8 C9 -176.3(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C37 C42 C41 -2.1(5) . . . . ?
C38 C37 C42 C66 177.3(3) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C38 C39 C40 C65 -179.0(3) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 1.7(5) . . . . ?
C40 C41 C42 C66 -177.8(3) . . . . ?
C42 C37 C38 C39 1.3(5) . . . . ?
C42 C37 C38 C64 -179.0(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C43 C48 C47 0.9(5) . . . . ?
C44 C43 C48 C61 -179.9(3) . . . . ?
C44 C45 C46 C47 1.2(5) . . . . ?
C44 C45 C46 C62 -178.0(3) . . . . ?
C45 C46 C47 C48 -1.2(5) . . . . ?
C46 C47 C48 C43 0.1(5) . . . . ?
C46 C47 C48 C61 -179.0(3) . . . . ?
C48 C43 C44 C45 -0.9(5) . . . . ?
C48 C43 C44 C63 179.5(3) . . . . ?
C50 C16 C17 C18 177.8(3) . . . . ?
C51 C14 C15 C16 -179.8(3) . . . . ?
C52 C20 C21 C22 -179.0(3) . . . . ?
C53 C22 C23 C24 -179.0(3) . . . . ?
C55 C32 C33 C34 177.7(4) . . . . ?
C56 C34 C35 C36 179.9(4) . . . . ?
C58 C26 C27 C28 178.9(3) . . . . ?
C59 C28 C29 C30 -179.1(4) . . . . ?
C62 C46 C47 C48 178.0(3) . . . . ?
C63 C44 C45 C46 179.4(3) . . . . ?
C64 C38 C39 C40 -179.7(3) . . . . ?
C65 C40 C41 C42 178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.886
_oxdiff_exptl_absorpt_empirical_full_min 0.417
_vrf_PLAT910_aj0764              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
####################################################################### 
# 
# 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. 
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#######################################################################

data_vc_pk_419b_er_0m
_database_code_depnum_ccdc_archive 'CCDC 2023665'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H76 Er N O7'
_chemical_formula_sum            'C66 H76 Er N O7'
_chemical_formula_weight         1162.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.5323(2)
_cell_length_b                   19.8358(3)
_cell_length_c                   25.8063(4)
_cell_angle_alpha                106.5780(10)
_cell_angle_beta                 94.7510(10)
_cell_angle_gamma                91.3860(10)
_cell_volume                     6119.67(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0669 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.8921. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.062
_diffrn_reflns_theta_min         1.072
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17376
_reflns_number_total             24124
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1439
_refine_ls_number_reflns         24124
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+1.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Er1B-O7C \\sim Er1B-O7B
 with sigma of 0.02
 N1C-C11C \\sim N1B-C12B
 with sigma of 0.02
 O7B-C10B \\sim O7C-C10C
 with sigma of 0.02
 N1B-C10B \\sim N1C-C10C
 with sigma of 0.02
 N1B-C11B \\sim N1C-C12C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.22A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.22A
4. Rigid body (RIGU) restrains
 O7B, N1B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7C, N1C, C10C, C11C, C12C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7C)=Sof(N1C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12C)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(O7B)=Sof(N1B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C8A(H8A), C10A(H10A), C15A(H15A), C17A(H17A), C21A(H21A),
 C23A(H23A), C27A(H27A), C29A(H29A), C33A(H33A), C35A(H35A), C39A(H39A),
 C41A(H41A), C45A(H45A), C47A(H47A), C2B(H2B), C5B(H5B), C8B(H8B), C10B(H10B),
 C10C(H10C), C15B(H15B), C17B(H17B), C21B(H21B), C23B(H23B), C27B(H27B),
 C29B(H29B), C33B(H33B), C35B(H35B), C39B(H39B), C41B(H41B), C45B(H45B),
 C47B(H47B)
6.b Idealised Me refined as rotating group:
 C11A(H11G,H11H,H11I), C12A(H12G,H12H,H12I), C49A(H49D,H49E,H49F), C50A(H50D,
 H50E,H50F), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F),
 C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F), C57A(H57D,
 H57E,H57F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F),
 C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F), C64A(H64D,
 H64E,H64F), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C11B(H11A,H11B,H11C),
 C11C(H11D,H11E,H11F), C12B(H12A,H12B,H12C), C12C(H12D,H12E,H12F), C49B(H49A,
 H49B,H49C), C50B(H50A,H50B,H50C), C51B(H51A,H51B,H51C), C52B(H52A,H52B,H52C),
 C53B(H53A,H53B,H53C), C54B(H54A,H54B,H54C), C55B(H55A,H55B,H55C), C56B(H56A,
 H56B,H56C), C57B(H57A,H57B,H57C), C58B(H58A,H58B,H58C), C59B(H59A,H59B,H59C),
 C60B(H60A,H60B,H60C), C61B(H61A,H61B,H61C), C62B(H62A,H62B,H62C), C63B(H63A,
 H63B,H63C), C64B(H64A,H64B,H64C), C65B(H65A,H65B,H65C), C66B(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1A Er 0.28826(2) 0.97393(2) 0.22734(2) 0.04269(5) Uani 1 1 d . . . . .
O1A O 0.32434(19) 1.02401(11) 0.16204(10) 0.0551(6) Uani 1 1 d . . . . .
O2A O 0.38468(18) 0.89655(11) 0.16937(10) 0.0521(6) Uani 1 1 d . . . . .
O3A O 0.12599(18) 1.01873(11) 0.21822(10) 0.0513(6) Uani 1 1 d . . . . .
O4A O 0.17129(18) 0.87941(11) 0.19153(10) 0.0536(6) Uani 1 1 d . . . . .
O5A O 0.24206(17) 0.95763(12) 0.30661(10) 0.0555(6) Uani 1 1 d . . . . .
O6A O 0.44578(18) 0.96720(13) 0.27518(10) 0.0597(6) Uani 1 1 d . . . . .
O7A O 0.3266(2) 1.09068(13) 0.27911(10) 0.0663(7) Uani 1 1 d . . . . .
N1A N 0.3875(3) 1.20408(16) 0.30723(15) 0.0718(9) Uani 1 1 d . . . . .
C1A C 0.3651(3) 1.00548(18) 0.11692(14) 0.0516(9) Uani 1 1 d . . . . .
C2A C 0.4248(3) 0.94622(18) 0.10075(15) 0.0588(10) Uani 1 1 d . . . . .
H2A H 0.461151 0.940215 0.069880 0.071 Uiso 1 1 calc R U . . .
C3A C 0.4331(3) 0.89538(17) 0.12836(14) 0.0475(8) Uani 1 1 d . . . . .
C4A C 0.0705(3) 0.87000(17) 0.18517(14) 0.0494(8) Uani 1 1 d . . . . .
C5A C -0.0008(3) 0.92394(18) 0.19730(15) 0.0576(10) Uani 1 1 d . . . . .
H5A H -0.073365 0.911535 0.195613 0.069 Uiso 1 1 calc R U . . .
C6A C 0.0301(3) 0.99550(17) 0.21184(14) 0.0490(8) Uani 1 1 d . . . . .
C7A C 0.2936(3) 0.95214(17) 0.34936(14) 0.0493(8) Uani 1 1 d . . . . .
C8A C 0.4048(3) 0.9562(2) 0.35895(15) 0.0600(10) Uani 1 1 d . . . . .
H8A H 0.434063 0.955835 0.393170 0.072 Uiso 1 1 calc R U . . .
C9A C 0.4749(3) 0.96080(18) 0.32126(15) 0.0512(9) Uani 1 1 d . . . . .
C10A C 0.3667(3) 1.14314(19) 0.27024(17) 0.0621(10) Uani 1 1 d . . . . .
H10A H 0.383301 1.139348 0.235092 0.074 Uiso 1 1 calc R U . . .
C11A C 0.3641(5) 1.2127(3) 0.3627(2) 0.122(2) Uani 1 1 d . . . . .
H11G H 0.326050 1.171057 0.364775 0.183 Uiso 1 1 calc R U . . .
H11H H 0.320920 1.252543 0.374340 0.183 Uiso 1 1 calc R U . . .
H11I H 0.430015 1.220050 0.385854 0.183 Uiso 1 1 calc R U . . .
C12A C 0.4353(4) 1.2645(2) 0.2948(2) 0.1039(17) Uani 1 1 d . . . . .
H12G H 0.502719 1.278565 0.316284 0.156 Uiso 1 1 calc R U . . .
H12H H 0.388105 1.302784 0.302982 0.156 Uiso 1 1 calc R U . . .
H12I H 0.446630 1.252078 0.256977 0.156 Uiso 1 1 calc R U . . .
C13A C 0.3392(3) 1.05064(18) 0.08061(15) 0.0540(9) Uani 1 1 d . . . . .
C14A C 0.4156(3) 1.0952(2) 0.06940(18) 0.0731(12) Uani 1 1 d . . . . .
C15A C 0.3823(4) 1.1406(2) 0.0397(2) 0.0880(14) Uani 1 1 d . . . . .
H15A H 0.433122 1.170956 0.032605 0.106 Uiso 1 1 calc R U . . .
C16A C 0.2783(4) 1.1424(2) 0.02061(18) 0.0772(12) Uani 1 1 d . . . . .
C17A C 0.2049(4) 1.0961(2) 0.03051(17) 0.0736(12) Uani 1 1 d . . . . .
H17A H 0.133813 1.095534 0.016687 0.088 Uiso 1 1 calc R U . . .
C18A C 0.2329(3) 1.0504(2) 0.06026(15) 0.0622(10) Uani 1 1 d . . . . .
C19A C 0.4992(3) 0.83283(17) 0.10923(15) 0.0507(9) Uani 1 1 d . . . . .
C20A C 0.4630(3) 0.77812(19) 0.06360(17) 0.0678(11) Uani 1 1 d . . . . .
C21A C 0.5213(4) 0.7185(2) 0.0499(2) 0.0855(14) Uani 1 1 d . . . . .
H21A H 0.496511 0.681693 0.019553 0.103 Uiso 1 1 calc R U . . .
C22A C 0.6143(4) 0.7114(2) 0.0792(2) 0.0807(13) Uani 1 1 d . . . . .
C23A C 0.6499(3) 0.7661(2) 0.12353(19) 0.0731(12) Uani 1 1 d . . . . .
H23A H 0.713082 0.762125 0.143803 0.088 Uiso 1 1 calc R U . . .
C24A C 0.5945(3) 0.8276(2) 0.13929(16) 0.0604(10) Uani 1 1 d . . . . .
C25A C -0.0542(3) 1.04893(18) 0.22074(15) 0.0527(9) Uani 1 1 d . . . . .
C26A C -0.0487(3) 1.1001(2) 0.27095(16) 0.0633(10) Uani 1 1 d . . . . .
C27A C -0.1240(4) 1.1510(2) 0.2797(2) 0.0868(14) Uani 1 1 d . . . . .
H27A H -0.120122 1.185105 0.313216 0.104 Uiso 1 1 calc R U . . .
C28A C -0.2038(4) 1.1527(2) 0.2408(2) 0.0840(14) Uani 1 1 d . . . . .
C29A C -0.2081(3) 1.1022(2) 0.1920(2) 0.0766(12) Uani 1 1 d . . . . .
H29A H -0.262158 1.103199 0.165286 0.092 Uiso 1 1 calc R U . . .
C30A C -0.1354(3) 1.0495(2) 0.18025(17) 0.0622(10) Uani 1 1 d . . . . .
C31A C 0.0274(3) 0.79549(17) 0.16038(15) 0.0514(9) Uani 1 1 d . . . . .
C32A C -0.0141(4) 0.7561(2) 0.19134(19) 0.0769(12) Uani 1 1 d . . . . .
C33A C -0.0421(4) 0.6853(2) 0.1663(3) 0.0960(16) Uani 1 1 d . . . . .
H33A H -0.068348 0.658244 0.186976 0.115 Uiso 1 1 calc R U . . .
C34A C -0.0327(4) 0.6539(2) 0.1128(3) 0.0909(16) Uani 1 1 d . . . . .
C35A C 0.0023(3) 0.6949(2) 0.0821(2) 0.0826(14) Uani 1 1 d . . . . .
H35A H 0.005794 0.674653 0.045070 0.099 Uiso 1 1 calc R U . . .
C36A C 0.0326(3) 0.76566(19) 0.10495(16) 0.0605(10) Uani 1 1 d . . . . .
C37A C 0.2302(3) 0.93648(19) 0.39192(15) 0.0516(9) Uani 1 1 d . . . . .
C38A C 0.2042(3) 0.9898(2) 0.43598(16) 0.0589(10) Uani 1 1 d . . . . .
C39A C 0.1508(3) 0.9721(2) 0.47555(17) 0.0698(11) Uani 1 1 d . . . . .
H39A H 0.135551 1.007414 0.506078 0.084 Uiso 1 1 calc R U . . .
C40A C 0.1198(3) 0.9033(3) 0.47065(19) 0.0743(12) Uani 1 1 d . . . . .
C41A C 0.1436(3) 0.8518(2) 0.4257(2) 0.0747(12) Uani 1 1 d . . . . .
H41A H 0.120988 0.805459 0.421687 0.090 Uiso 1 1 calc R U . . .
C42A C 0.2000(3) 0.8665(2) 0.38617(17) 0.0631(10) Uani 1 1 d . . . . .
C43A C 0.5940(3) 0.9569(2) 0.33424(15) 0.0625(10) Uani 1 1 d . . . . .
C44A C 0.6623(3) 1.0140(3) 0.33799(19) 0.0816(13) Uani 1 1 d . . . . .
C45A C 0.7716(4) 1.0079(3) 0.3477(2) 0.1069(18) Uani 1 1 d . . . . .
H45A H 0.817927 1.046279 0.350339 0.128 Uiso 1 1 calc R U . . .
C46A C 0.8133(4) 0.9475(4) 0.3536(2) 0.109(2) Uani 1 1 d . . . . .
C47A C 0.7464(5) 0.8919(4) 0.3491(2) 0.113(2) Uani 1 1 d . . . . .
H47A H 0.774769 0.850435 0.352783 0.136 Uiso 1 1 calc R U . . .
C48A C 0.6358(4) 0.8944(3) 0.3391(2) 0.0975(16) Uani 1 1 d . . . . .
C49A C 0.1470(3) 1.0024(3) 0.0712(2) 0.0969(16) Uani 1 1 d . . . . .
H49D H 0.171960 0.955570 0.064428 0.145 Uiso 1 1 calc R U . . .
H49E H 0.083135 1.001788 0.047829 0.145 Uiso 1 1 calc R U . . .
H49F H 0.131603 1.019486 0.108438 0.145 Uiso 1 1 calc R U . . .
C50A C 0.2426(4) 1.1946(3) -0.0093(2) 0.1124(19) Uani 1 1 d . . . . .
H50D H 0.300619 1.228110 -0.007058 0.169 Uiso 1 1 calc R U . . .
H50E H 0.182760 1.218800 0.006871 0.169 Uiso 1 1 calc R U . . .
H50F H 0.221681 1.170040 -0.046725 0.169 Uiso 1 1 calc R U . . .
C51A C 0.5325(4) 1.0959(3) 0.0899(3) 0.126(2) Uani 1 1 d . . . . .
H51D H 0.538704 1.103836 0.128507 0.188 Uiso 1 1 calc R U . . .
H51E H 0.571838 1.132801 0.081310 0.188 Uiso 1 1 calc R U . . .
H51F H 0.561160 1.051363 0.072783 0.188 Uiso 1 1 calc R U . . .
C52A C 0.3612(4) 0.7827(2) 0.0299(2) 0.112(2) Uani 1 1 d . . . . .
H52D H 0.302696 0.760602 0.041746 0.169 Uiso 1 1 calc R U . . .
H52E H 0.368568 0.759104 -0.007598 0.169 Uiso 1 1 calc R U . . .
H52F H 0.347431 0.831225 0.033984 0.169 Uiso 1 1 calc R U . . .
C53A C 0.6787(4) 0.6454(2) 0.0621(3) 0.125(2) Uani 1 1 d . . . . .
H53D H 0.637884 0.610379 0.033322 0.188 Uiso 1 1 calc R U . . .
H53E H 0.693779 0.627378 0.092549 0.188 Uiso 1 1 calc R U . . .
H53F H 0.744815 0.657161 0.049625 0.188 Uiso 1 1 calc R U . . .
C54A C 0.6376(4) 0.8869(3) 0.18784(18) 0.0940(15) Uani 1 1 d . . . . .
H54D H 0.593087 0.890326 0.216922 0.141 Uiso 1 1 calc R U . . .
H54E H 0.637910 0.930290 0.178328 0.141 Uiso 1 1 calc R U . . .
H54F H 0.709439 0.877963 0.199264 0.141 Uiso 1 1 calc R U . . .
C55A C -0.0286(5) 0.7882(3) 0.2502(2) 0.140(2) Uani 1 1 d . . . . .
H55D H 0.028950 0.822416 0.266559 0.210 Uiso 1 1 calc R U . . .
H55E H -0.028339 0.752039 0.268248 0.210 Uiso 1 1 calc R U . . .
H55F H -0.095675 0.810688 0.253493 0.210 Uiso 1 1 calc R U . . .
C56A C -0.0596(5) 0.5752(2) 0.0866(3) 0.144(3) Uani 1 1 d . . . . .
H56D H -0.002516 0.548630 0.096609 0.216 Uiso 1 1 calc R U . . .
H56E H -0.068234 0.565460 0.047802 0.216 Uiso 1 1 calc R U . . .
H56F H -0.125034 0.562018 0.098940 0.216 Uiso 1 1 calc R U . . .
C57A C 0.0711(4) 0.8090(2) 0.07062(18) 0.0985(16) Uani 1 1 d . . . . .
H57D H 0.034385 0.852156 0.077778 0.148 Uiso 1 1 calc R U . . .
H57E H 0.056845 0.783207 0.032952 0.148 Uiso 1 1 calc R U . . .
H57F H 0.146843 0.819439 0.079118 0.148 Uiso 1 1 calc R U . . .
C58A C -0.1452(3) 0.9972(2) 0.12466(18) 0.0856(14) Uani 1 1 d . . . . .
H58D H -0.076143 0.979396 0.116336 0.128 Uiso 1 1 calc R U . . .
H58E H -0.171459 1.019846 0.098206 0.128 Uiso 1 1 calc R U . . .
H58F H -0.194193 0.958917 0.123978 0.128 Uiso 1 1 calc R U . . .
C59A C -0.2856(5) 1.2101(3) 0.2515(3) 0.140(2) Uani 1 1 d . . . . .
H59D H -0.294578 1.225662 0.289615 0.210 Uiso 1 1 calc R U . . .
H59E H -0.353132 1.191503 0.231546 0.210 Uiso 1 1 calc R U . . .
H59F H -0.260395 1.249177 0.240065 0.210 Uiso 1 1 calc R U . . .
C60A C 0.0371(4) 1.1007(2) 0.31612(18) 0.0925(15) Uani 1 1 d . . . . .
H60D H 0.050025 1.053222 0.316167 0.139 Uiso 1 1 calc R U . . .
H60E H 0.013571 1.126278 0.350404 0.139 Uiso 1 1 calc R U . . .
H60F H 0.102108 1.123057 0.310382 0.139 Uiso 1 1 calc R U . . .
C61A C 0.5649(5) 0.8294(3) 0.3313(4) 0.176(3) Uani 1 1 d . . . . .
H61D H 0.518322 0.837128 0.359920 0.264 Uiso 1 1 calc R U . . .
H61E H 0.608412 0.790401 0.331988 0.264 Uiso 1 1 calc R U . . .
H61F H 0.522667 0.819022 0.296920 0.264 Uiso 1 1 calc R U . . .
C62A C 0.9350(4) 0.9413(4) 0.3628(3) 0.163(3) Uani 1 1 d . . . . .
H62D H 0.966416 0.935850 0.329244 0.244 Uiso 1 1 calc R U . . .
H62E H 0.948824 0.901087 0.375537 0.244 Uiso 1 1 calc R U . . .
H62F H 0.965630 0.983094 0.389348 0.244 Uiso 1 1 calc R U . . .
C63A C 0.6199(4) 1.0808(3) 0.3317(3) 0.133(2) Uani 1 1 d . . . . .
H63D H 0.613822 1.079027 0.294029 0.200 Uiso 1 1 calc R U . . .
H63E H 0.667898 1.119572 0.351909 0.200 Uiso 1 1 calc R U . . .
H63F H 0.550578 1.086982 0.345202 0.200 Uiso 1 1 calc R U . . .
C64A C 0.2312(4) 1.0662(2) 0.4404(2) 0.0897(14) Uani 1 1 d . . . . .
H64D H 0.301286 1.070446 0.428901 0.135 Uiso 1 1 calc R U . . .
H64E H 0.230008 1.094168 0.477438 0.135 Uiso 1 1 calc R U . . .
H64F H 0.179322 1.082276 0.417716 0.135 Uiso 1 1 calc R U . . .
C65A C 0.0624(4) 0.8838(3) 0.5144(2) 0.122(2) Uani 1 1 d . . . . .
H65D H 0.050065 0.925872 0.542341 0.183 Uiso 1 1 calc R U . . .
H65E H 0.105832 0.853818 0.529664 0.183 Uiso 1 1 calc R U . . .
H65F H -0.004990 0.859567 0.498664 0.183 Uiso 1 1 calc R U . . .
C66A C 0.2323(4) 0.8076(2) 0.3391(2) 0.1002(17) Uani 1 1 d . . . . .
H66D H 0.218076 0.819911 0.305909 0.150 Uiso 1 1 calc R U . . .
H66E H 0.191933 0.764980 0.336900 0.150 Uiso 1 1 calc R U . . .
H66F H 0.307446 0.800655 0.344738 0.150 Uiso 1 1 calc R U . . .
Er1B Er 0.30553(2) 0.49942(2) 0.27101(2) 0.04704(5) Uani 1 1 d D . . . .
O1B O 0.13469(19) 0.53987(12) 0.27352(10) 0.0569(6) Uani 1 1 d . . . . .
O2B O 0.2322(2) 0.46475(13) 0.33747(10) 0.0614(7) Uani 1 1 d . . . . .
O3B O 0.38606(19) 0.59545(11) 0.33234(9) 0.0546(6) Uani 1 1 d . . . . .
O4B O 0.44363(19) 0.45736(11) 0.31441(9) 0.0528(6) Uani 1 1 d . . . . .
O5B O 0.41941(19) 0.45945(13) 0.20474(9) 0.0585(6) Uani 1 1 d . . . . .
O6B O 0.22339(19) 0.39976(12) 0.21316(10) 0.0606(7) Uani 1 1 d . . . . .
O7B O 0.2989(9) 0.5822(5) 0.2235(4) 0.0648(16) Uani 0.829(7) 1 d D U P A 1
O7C O 0.317(5) 0.574(3) 0.217(2) 0.066(4) Uani 0.171(7) 1 d D U P A 2
N1B N 0.3200(6) 0.6761(6) 0.1930(6) 0.071(2) Uani 0.829(7) 1 d D U P A 1
N1C N 0.308(3) 0.680(3) 0.200(3) 0.076(5) Uani 0.171(7) 1 d D U P A 2
C1B C 0.0526(3) 0.52753(19) 0.29428(15) 0.0582(10) Uani 1 1 d . . . . .
C2B C 0.0505(3) 0.4914(2) 0.33349(16) 0.0680(11) Uani 1 1 d . . . . .
H2B H -0.013827 0.487888 0.348275 0.082 Uiso 1 1 calc R U . . .
C3B C 0.1380(3) 0.4607(2) 0.35160(15) 0.0589(10) Uani 1 1 d . . . . .
C4B C 0.4965(3) 0.48181(18) 0.35996(14) 0.0506(9) Uani 1 1 d . . . . .
C5B C 0.4948(3) 0.55127(18) 0.39267(15) 0.0604(10) Uani 1 1 d . . . . .
H5B H 0.530436 0.562548 0.427351 0.072 Uiso 1 1 calc R U . . .
C6B C 0.4438(3) 0.60455(18) 0.37704(14) 0.0512(9) Uani 1 1 d . . . . .
C7B C 0.4152(3) 0.41119(19) 0.16089(14) 0.0534(9) Uani 1 1 d . . . . .
C8B C 0.3310(3) 0.3602(2) 0.14168(16) 0.0678(11) Uani 1 1 d . . . . .
H8B H 0.337261 0.325285 0.109361 0.081 Uiso 1 1 calc R U . . .
C9B C 0.2392(3) 0.35813(18) 0.16738(15) 0.0551(9) Uani 1 1 d . . . . .
C10B C 0.3380(4) 0.6401(3) 0.2287(2) 0.0617(14) Uani 0.829(7) 1 d D U P A 1
H10B H 0.383601 0.660949 0.259776 0.074 Uiso 0.829(7) 1 calc R U P A 1
C10C C 0.269(2) 0.6224(14) 0.2087(11) 0.069(3) Uani 0.171(7) 1 d D U P A 2
H10C H 0.195012 0.618137 0.207825 0.083 Uiso 0.171(7) 1 calc R U P A 2
C11B C 0.3691(9) 0.7461(4) 0.2020(4) 0.160(4) Uani 0.829(7) 1 d D . P A 1
H11A H 0.419537 0.744708 0.175687 0.240 Uiso 0.829(7) 1 calc R U P A 1
H11B H 0.405690 0.761818 0.237857 0.240 Uiso 0.829(7) 1 calc R U P A 1
H11C H 0.314629 0.778072 0.198365 0.240 Uiso 0.829(7) 1 calc R U P A 1
C11C C 0.252(4) 0.721(3) 0.172(3) 0.21(3) Uani 0.171(7) 1 d D . P A 2
H11D H 0.270596 0.769626 0.188872 0.309 Uiso 0.171(7) 1 calc R U P A 2
H11E H 0.176538 0.711844 0.171947 0.309 Uiso 0.171(7) 1 calc R U P A 2
H11F H 0.270881 0.707894 0.135078 0.309 Uiso 0.171(7) 1 calc R U P A 2
C12B C 0.2488(7) 0.6503(5) 0.1465(3) 0.142(3) Uani 0.829(7) 1 d D . P A 1
H12A H 0.197753 0.685026 0.144609 0.212 Uiso 0.829(7) 1 calc R U P A 1
H12B H 0.211750 0.608061 0.148071 0.212 Uiso 0.829(7) 1 calc R U P A 1
H12C H 0.287796 0.640053 0.114935 0.212 Uiso 0.829(7) 1 calc R U P A 1
C12C C 0.414(3) 0.680(3) 0.181(2) 0.18(2) Uani 0.171(7) 1 d D . P A 2
H12D H 0.409881 0.694105 0.148488 0.272 Uiso 0.171(7) 1 calc R U P A 2
H12E H 0.439720 0.633174 0.173769 0.272 Uiso 0.171(7) 1 calc R U P A 2
H12F H 0.462220 0.711888 0.208440 0.272 Uiso 0.171(7) 1 calc R U P A 2
C13B C -0.0530(3) 0.5517(2) 0.27514(15) 0.0558(9) Uani 1 1 d . . . . .
C14B C -0.0900(3) 0.6166(2) 0.30142(16) 0.0617(10) Uani 1 1 d . . . . .
C15B C -0.1874(3) 0.6353(2) 0.28259(17) 0.0688(11) Uani 1 1 d . . . . .
H15B H -0.211540 0.679209 0.299947 0.083 Uiso 1 1 calc R U . . .
C16B C -0.2509(3) 0.5918(3) 0.23917(19) 0.0743(12) Uani 1 1 d . . . . .
C17B C -0.2118(4) 0.5281(2) 0.21350(17) 0.0773(12) Uani 1 1 d . . . . .
H17B H -0.252341 0.498414 0.183486 0.093 Uiso 1 1 calc R U . . .
C18B C -0.1148(3) 0.5065(2) 0.23048(16) 0.0686(11) Uani 1 1 d . . . . .
C19B C 0.1228(3) 0.4162(2) 0.38928(17) 0.0620(10) Uani 1 1 d . . . . .
C20B C 0.1354(4) 0.4446(3) 0.44502(19) 0.0845(14) Uani 1 1 d . . . . .
C21B C 0.1244(4) 0.3991(3) 0.4769(2) 0.1053(18) Uani 1 1 d . . . . .
H21B H 0.134527 0.417483 0.514487 0.126 Uiso 1 1 calc R U . . .
C22B C 0.0997(4) 0.3297(3) 0.4555(3) 0.1053(18) Uani 1 1 d . . . . .
C23B C 0.0875(4) 0.3031(3) 0.4007(3) 0.1071(18) Uani 1 1 d . . . . .
H23B H 0.071418 0.255129 0.385512 0.129 Uiso 1 1 calc R U . . .
C24B C 0.0980(4) 0.3449(2) 0.3665(2) 0.0879(14) Uani 1 1 d . . . . .
C25B C 0.4527(3) 0.67802(18) 0.41470(14) 0.0555(9) Uani 1 1 d . . . . .
C26B C 0.5504(3) 0.7164(2) 0.4290(2) 0.0854(14) Uani 1 1 d . . . . .
C27B C 0.5518(4) 0.7857(2) 0.4618(2) 0.117(2) Uani 1 1 d . . . . .
H27B H 0.617036 0.811481 0.471435 0.141 Uiso 1 1 calc R U . . .
C28B C 0.4611(4) 0.8175(2) 0.4805(2) 0.0964(16) Uani 1 1 d . . . . .
C29B C 0.3674(4) 0.7779(2) 0.46723(17) 0.0743(12) Uani 1 1 d . . . . .
H29B H 0.305492 0.797808 0.481026 0.089 Uiso 1 1 calc R U . . .
C30B C 0.3606(3) 0.70932(19) 0.43404(15) 0.0600(10) Uani 1 1 d . . . . .
C31B C 0.5688(3) 0.43334(17) 0.37918(14) 0.0513(9) Uani 1 1 d . . . . .
C32B C 0.6675(3) 0.4211(2) 0.35822(16) 0.0651(10) Uani 1 1 d . . . . .
C33B C 0.7332(3) 0.3744(2) 0.37480(17) 0.0722(11) Uani 1 1 d . . . . .
H33B H 0.799460 0.366277 0.360987 0.087 Uiso 1 1 calc R U . . .
C34B C 0.7040(4) 0.3397(2) 0.41082(17) 0.0718(12) Uani 1 1 d . . . . .
C35B C 0.6070(4) 0.35332(19) 0.43182(15) 0.0655(11) Uani 1 1 d . . . . .
H35B H 0.586840 0.330896 0.456868 0.079 Uiso 1 1 calc R U . . .
C36B C 0.5375(3) 0.40002(18) 0.41663(14) 0.0552(9) Uani 1 1 d . . . . .
C37B C 0.5056(3) 0.41052(18) 0.12593(14) 0.0527(9) Uani 1 1 d . . . . .
C38B C 0.5053(3) 0.4552(2) 0.09319(15) 0.0640(10) Uani 1 1 d . . . . .
C39B C 0.5892(3) 0.4549(2) 0.06147(16) 0.0709(11) Uani 1 1 d . . . . .
H39B H 0.588331 0.484781 0.039496 0.085 Uiso 1 1 calc R U . . .
C40B C 0.6736(3) 0.4120(2) 0.06125(16) 0.0616(10) Uani 1 1 d . . . . .
C41B C 0.6731(3) 0.3685(2) 0.09462(16) 0.0627(10) Uani 1 1 d . . . . .
H41B H 0.730015 0.339494 0.095512 0.075 Uiso 1 1 calc R U . . .
C42B C 0.5908(3) 0.36661(19) 0.12661(15) 0.0603(10) Uani 1 1 d . . . . .
C43B C 0.1458(3) 0.30798(17) 0.13989(14) 0.0520(9) Uani 1 1 d . . . . .
C44B C 0.0723(3) 0.32765(18) 0.10372(15) 0.0572(9) Uani 1 1 d . . . . .
C45B C -0.0186(3) 0.2844(2) 0.08249(15) 0.0629(10) Uani 1 1 d . . . . .
H45B H -0.068519 0.297748 0.059012 0.075 Uiso 1 1 calc R U . . .
C46B C -0.0381(3) 0.2224(2) 0.09480(16) 0.0666(11) Uani 1 1 d . . . . .
C47B C 0.0380(3) 0.2028(2) 0.12846(17) 0.0723(12) Uani 1 1 d . . . . .
H47B H 0.027077 0.160529 0.136544 0.087 Uiso 1 1 calc R U . . .
C48B C 0.1306(3) 0.24406(19) 0.15076(16) 0.0635(10) Uani 1 1 d . . . . .
C49B C -0.0239(4) 0.6661(2) 0.3493(2) 0.0936(15) Uani 1 1 d . . . . .
H49A H -0.011446 0.643632 0.377507 0.140 Uiso 1 1 calc R U . . .
H49B H -0.061680 0.708185 0.362776 0.140 Uiso 1 1 calc R U . . .
H49C H 0.043541 0.678075 0.338223 0.140 Uiso 1 1 calc R U . . .
C50B C -0.3595(4) 0.6133(3) 0.2211(2) 0.1177(19) Uani 1 1 d . . . . .
H50A H -0.394292 0.637643 0.252430 0.177 Uiso 1 1 calc R U . . .
H50B H -0.402535 0.572161 0.200770 0.177 Uiso 1 1 calc R U . . .
H50C H -0.350467 0.643917 0.198745 0.177 Uiso 1 1 calc R U . . .
C51B C -0.0792(4) 0.4342(2) 0.2023(2) 0.1102(18) Uani 1 1 d . . . . .
H51A H -0.003703 0.436812 0.198634 0.165 Uiso 1 1 calc R U . . .
H51B H -0.117693 0.417066 0.167010 0.165 Uiso 1 1 calc R U . . .
H51C H -0.093425 0.402780 0.223412 0.165 Uiso 1 1 calc R U . . .
C52B C 0.1630(6) 0.5215(3) 0.4707(2) 0.143(3) Uani 1 1 d . . . . .
H52A H 0.237052 0.531418 0.467286 0.215 Uiso 1 1 calc R U . . .
H52B H 0.150993 0.533815 0.508453 0.215 Uiso 1 1 calc R U . . .
H52C H 0.118753 0.548550 0.452838 0.215 Uiso 1 1 calc R U . . .
C53B C 0.0877(6) 0.2812(4) 0.4919(3) 0.178(3) Uani 1 1 d . . . . .
H53A H 0.157145 0.267416 0.502507 0.268 Uiso 1 1 calc R U . . .
H53B H 0.043812 0.240054 0.472293 0.268 Uiso 1 1 calc R U . . .
H53C H 0.054637 0.305850 0.523748 0.268 Uiso 1 1 calc R U . . .
C54B C 0.0794(6) 0.3130(3) 0.3055(2) 0.157(3) Uani 1 1 d . . . . .
H54A H 0.021739 0.335587 0.291384 0.235 Uiso 1 1 calc R U . . .
H54B H 0.061116 0.263519 0.297338 0.235 Uiso 1 1 calc R U . . .
H54C H 0.143431 0.319558 0.289198 0.235 Uiso 1 1 calc R U . . .
C55B C 0.7042(4) 0.4575(3) 0.3181(2) 0.0994(16) Uani 1 1 d . . . . .
H55A H 0.650653 0.449496 0.287831 0.149 Uiso 1 1 calc R U . . .
H55B H 0.770385 0.439002 0.305444 0.149 Uiso 1 1 calc R U . . .
H55C H 0.714658 0.507215 0.335539 0.149 Uiso 1 1 calc R U . . .
C56B C 0.7778(4) 0.2883(2) 0.4274(2) 0.1063(18) Uani 1 1 d . . . . .
H56A H 0.834374 0.278442 0.403824 0.159 Uiso 1 1 calc R U . . .
H56B H 0.737664 0.245367 0.424621 0.159 Uiso 1 1 calc R U . . .
H56C H 0.807890 0.308615 0.464179 0.159 Uiso 1 1 calc R U . . .
C57B C 0.4315(3) 0.4124(2) 0.43979(16) 0.0727(12) Uani 1 1 d . . . . .
H57A H 0.434532 0.457749 0.466283 0.109 Uiso 1 1 calc R U . . .
H57B H 0.415549 0.376537 0.456732 0.109 Uiso 1 1 calc R U . . .
H57C H 0.376528 0.410777 0.411197 0.109 Uiso 1 1 calc R U . . .
C58B C 0.2527(3) 0.6692(2) 0.4192(2) 0.0933(15) Uani 1 1 d . . . . .
H58A H 0.227954 0.666200 0.382319 0.140 Uiso 1 1 calc R U . . .
H58B H 0.202075 0.693337 0.442985 0.140 Uiso 1 1 calc R U . . .
H58C H 0.259754 0.622599 0.422741 0.140 Uiso 1 1 calc R U . . .
C59B C 0.4635(5) 0.8945(3) 0.5136(3) 0.149(3) Uani 1 1 d . . . . .
H59A H 0.482408 0.898542 0.551185 0.224 Uiso 1 1 calc R U . . .
H59B H 0.393995 0.912735 0.509446 0.224 Uiso 1 1 calc R U . . .
H59C H 0.515528 0.920963 0.500981 0.224 Uiso 1 1 calc R U . . .
C60B C 0.6526(4) 0.6855(3) 0.4086(3) 0.144(3) Uani 1 1 d . . . . .
H60A H 0.675225 0.652353 0.427554 0.215 Uiso 1 1 calc R U . . .
H60B H 0.707232 0.722431 0.414796 0.215 Uiso 1 1 calc R U . . .
H60C H 0.640682 0.661926 0.370391 0.215 Uiso 1 1 calc R U . . .
C61B C 0.2140(4) 0.2184(2) 0.1856(2) 0.0935(16) Uani 1 1 d . . . . .
H61A H 0.274742 0.203640 0.165607 0.140 Uiso 1 1 calc R U . . .
H61B H 0.183831 0.179433 0.195566 0.140 Uiso 1 1 calc R U . . .
H61C H 0.236417 0.255915 0.217858 0.140 Uiso 1 1 calc R U . . .
C62B C -0.1394(4) 0.1770(2) 0.0721(2) 0.1002(16) Uani 1 1 d . . . . .
H62A H -0.179129 0.172930 0.101383 0.150 Uiso 1 1 calc R U . . .
H62B H -0.121093 0.131072 0.051366 0.150 Uiso 1 1 calc R U . . .
H62C H -0.182399 0.198261 0.049044 0.150 Uiso 1 1 calc R U . . .
C63B C 0.0892(4) 0.3948(2) 0.08860(19) 0.0851(14) Uani 1 1 d . . . . .
H63A H 0.103371 0.433459 0.121002 0.128 Uiso 1 1 calc R U . . .
H63B H 0.025890 0.402918 0.068032 0.128 Uiso 1 1 calc R U . . .
H63C H 0.148967 0.390842 0.067140 0.128 Uiso 1 1 calc R U . . .
C64B C 0.4150(4) 0.5041(3) 0.09196(19) 0.0986(17) Uani 1 1 d . . . . .
H64A H 0.350849 0.476994 0.074352 0.148 Uiso 1 1 calc R U . . .
H64B H 0.433779 0.536420 0.072313 0.148 Uiso 1 1 calc R U . . .
H64C H 0.403188 0.529874 0.128426 0.148 Uiso 1 1 calc R U . . .
C65B C 0.7632(3) 0.4118(2) 0.0252(2) 0.0915(15) Uani 1 1 d . . . . .
H65A H 0.766499 0.365483 0.000524 0.137 Uiso 1 1 calc R U . . .
H65B H 0.830147 0.424761 0.047216 0.137 Uiso 1 1 calc R U . . .
H65C H 0.749606 0.444893 0.004881 0.137 Uiso 1 1 calc R U . . .
C66B C 0.5950(4) 0.3185(2) 0.1628(2) 0.0936(15) Uani 1 1 d . . . . .
H66A H 0.578615 0.344267 0.198548 0.140 Uiso 1 1 calc R U . . .
H66B H 0.665550 0.301008 0.164803 0.140 Uiso 1 1 calc R U . . .
H66C H 0.543570 0.279680 0.148052 0.140 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
Er1A O1A 2.256(2) . ?
Er1A O2A 2.266(2) . ?
Er1A O3A 2.260(2) . ?
Er1A O4A 2.274(2) . ?
Er1A O5A 2.278(2) . ?
Er1A O6A 2.268(2) . ?
Er1A O7A 2.335(2) . ?
O1A C1A 1.271(4) . ?
O2A C3A 1.257(4) . ?
O3A C6A 1.258(4) . ?
O4A C4A 1.263(4) . ?
O5A C7A 1.265(4) . ?
O6A C9A 1.257(4) . ?
O7A C10A 1.232(4) . ?
N1A C10A 1.314(4) . ?
N1A C11A 1.449(6) . ?
N1A C12A 1.454(5) . ?
C1A C2A 1.389(5) . ?
C1A C13A 1.493(5) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.392(5) . ?
C3A C19A 1.496(4) . ?
C4A C5A 1.394(5) . ?
C4A C31A 1.500(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.397(4) . ?
C6A C25A 1.499(4) . ?
C7A C8A 1.391(5) . ?
C7A C37A 1.504(5) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.384(5) . ?
C9A C43A 1.510(5) . ?
C10A H10A 0.9300 . ?
C11A H11G 0.9600 . ?
C11A H11H 0.9600 . ?
C11A H11I 0.9600 . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?
C13A C14A 1.390(5) . ?
C13A C18A 1.390(5) . ?
C14A C15A 1.391(5) . ?
C14A C51A 1.514(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.359(6) . ?
C16A C17A 1.374(6) . ?
C16A C50A 1.514(5) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.379(5) . ?
C18A C49A 1.517(5) . ?
C19A C20A 1.389(5) . ?
C19A C24A 1.392(5) . ?
C20A C21A 1.380(5) . ?
C20A C52A 1.503(6) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.369(6) . ?
C22A C23A 1.366(6) . ?
C22A C53A 1.529(5) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.392(5) . ?
C24A C54A 1.505(5) . ?
C25A C26A 1.394(5) . ?
C25A C30A 1.399(5) . ?
C26A C27A 1.383(5) . ?
C26A C60A 1.516(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.366(6) . ?
C28A C29A 1.364(6) . ?
C28A C59A 1.533(6) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.387(5) . ?
C30A C58A 1.505(5) . ?
C31A C32A 1.388(5) . ?
C31A C36A 1.391(5) . ?
C32A C33A 1.391(6) . ?
C32A C55A 1.498(6) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.359(7) . ?
C34A C35A 1.373(6) . ?
C34A C56A 1.531(6) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.389(5) . ?
C36A C57A 1.498(6) . ?
C37A C38A 1.382(5) . ?
C37A C42A 1.392(5) . ?
C38A C39A 1.386(5) . ?
C38A C64A 1.513(5) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.377(6) . ?
C40A C41A 1.368(6) . ?
C40A C65A 1.519(6) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.380(5) . ?
C42A C66A 1.517(6) . ?
C43A C44A 1.379(6) . ?
C43A C48A 1.392(6) . ?
C44A C45A 1.386(6) . ?
C44A C63A 1.486(6) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.360(7) . ?
C46A C47A 1.340(8) . ?
C46A C62A 1.537(6) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.393(7) . ?
C48A C61A 1.504(7) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C57A H57D 0.9600 . ?
C57A H57E 0.9600 . ?
C57A H57F 0.9600 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
Er1B O1B 2.304(2) . ?
Er1B O2B 2.272(2) . ?
Er1B O3B 2.252(2) . ?
Er1B O4B 2.286(2) . ?
Er1B O5B 2.297(2) . ?
Er1B O6B 2.271(2) . ?
Er1B O7B 2.312(4) . ?
Er1B O7C 2.310(17) . ?
O1B C1B 1.249(4) . ?
O2B C3B 1.272(4) . ?
O3B C6B 1.274(4) . ?
O4B C4B 1.259(4) . ?
O5B C7B 1.253(4) . ?
O6B C9B 1.268(4) . ?
O7B C10B 1.205(11) . ?
O7C C10C 1.21(2) . ?
N1B C10B 1.324(8) . ?
N1B C11B 1.454(12) . ?
N1B C12B 1.396(13) . ?
N1C C10C 1.32(2) . ?
N1C C11C 1.39(2) . ?
N1C C12C 1.45(2) . ?
C1B C2B 1.398(5) . ?
C1B C13B 1.511(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.378(5) . ?
C3B C19B 1.507(5) . ?
C4B C5B 1.397(5) . ?
C4B C31B 1.494(5) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.386(5) . ?
C6B C25B 1.499(5) . ?
C7B C8B 1.400(5) . ?
C7B C37B 1.503(5) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.379(5) . ?
C9B C43B 1.506(5) . ?
C10B H10B 0.9300 . ?
C10C H10C 0.9300 . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C11C H11D 0.9600 . ?
C11C H11E 0.9600 . ?
C11C H11F 0.9600 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C12C H12D 0.9600 . ?
C12C H12E 0.9600 . ?
C12C H12F 0.9600 . ?
C13B C14B 1.384(5) . ?
C13B C18B 1.400(5) . ?
C14B C15B 1.374(5) . ?
C14B C49B 1.509(5) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.379(6) . ?
C16B C17B 1.371(6) . ?
C16B C50B 1.512(6) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.377(5) . ?
C18B C51B 1.508(5) . ?
C19B C20B 1.381(6) . ?
C19B C24B 1.386(6) . ?
C20B C21B 1.395(6) . ?
C20B C52B 1.499(6) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.346(7) . ?
C22B C23B 1.356(7) . ?
C22B C53B 1.538(7) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.382(6) . ?
C24B C54B 1.515(7) . ?
C25B C26B 1.391(5) . ?
C25B C30B 1.385(5) . ?
C26B C27B 1.393(6) . ?
C26B C60B 1.503(6) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.369(6) . ?
C28B C29B 1.359(6) . ?
C28B C59B 1.521(6) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.382(5) . ?
C30B C58B 1.516(5) . ?
C31B C32B 1.390(5) . ?
C31B C36B 1.392(5) . ?
C32B C33B 1.388(5) . ?
C32B C55B 1.515(5) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.372(6) . ?
C34B C35B 1.374(6) . ?
C34B C56B 1.518(5) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.399(5) . ?
C36B C57B 1.499(5) . ?
C37B C38B 1.388(5) . ?
C37B C42B 1.397(5) . ?
C38B C39B 1.384(5) . ?
C38B C64B 1.511(5) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.373(5) . ?
C40B C41B 1.382(5) . ?
C40B C65B 1.517(5) . ?
C41B H41B 0.9300 . ?
C41B C42B 1.379(5) . ?
C42B C66B 1.513(5) . ?
C43B C44B 1.398(5) . ?
C43B C48B 1.387(5) . ?
C44B C45B 1.384(5) . ?
C44B C63B 1.506(5) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.377(5) . ?
C46B C47B 1.374(5) . ?
C46B C62B 1.512(5) . ?
C47B H47B 0.9300 . ?
C47B C48B 1.386(5) . ?
C48B C61B 1.515(5) . ?
C49B H49A 0.9600 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C51B H51A 0.9600 . ?
C51B H51B 0.9600 . ?
C51B H51C 0.9600 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
C53B H53A 0.9600 . ?
C53B H53B 0.9600 . ?
C53B H53C 0.9600 . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C56B H56A 0.9600 . ?
C56B H56B 0.9600 . ?
C56B H56C 0.9600 . ?
C57B H57A 0.9600 . ?
C57B H57B 0.9600 . ?
C57B H57C 0.9600 . ?
C58B H58A 0.9600 . ?
C58B H58B 0.9600 . ?
C58B H58C 0.9600 . ?
C59B H59A 0.9600 . ?
C59B H59B 0.9600 . ?
C59B H59C 0.9600 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?
C61B H61A 0.9600 . ?
C61B H61B 0.9600 . ?
C61B H61C 0.9600 . ?
C62B H62A 0.9600 . ?
C62B H62B 0.9600 . ?
C62B H62C 0.9600 . ?
C63B H63A 0.9600 . ?
C63B H63B 0.9600 . ?
C63B H63C 0.9600 . ?
C64B H64A 0.9600 . ?
C64B H64B 0.9600 . ?
C64B H64C 0.9600 . ?
C65B H65A 0.9600 . ?
C65B H65B 0.9600 . ?
C65B H65C 0.9600 . ?
C66B H66A 0.9600 . ?
C66B H66B 0.9600 . ?
C66B H66C 0.9600 . ?

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
O1A Er1A O2A 73.63(8) . . ?
O1A Er1A O3A 83.03(8) . . ?
O1A Er1A O4A 109.60(9) . . ?
O1A Er1A O5A 162.63(8) . . ?
O1A Er1A O6A 107.65(9) . . ?
O1A Er1A O7A 79.26(9) . . ?
O2A Er1A O4A 76.59(8) . . ?
O2A Er1A O5A 122.79(8) . . ?
O2A Er1A O6A 73.89(9) . . ?
O2A Er1A O7A 131.75(9) . . ?
O3A Er1A O2A 133.47(8) . . ?
O3A Er1A O4A 74.24(8) . . ?
O3A Er1A O5A 87.80(8) . . ?
O3A Er1A O6A 152.56(9) . . ?
O3A Er1A O7A 79.95(8) . . ?
O4A Er1A O5A 81.80(9) . . ?
O4A Er1A O7A 151.18(9) . . ?
O5A Er1A O7A 84.64(9) . . ?
O6A Er1A O4A 122.54(9) . . ?
O6A Er1A O5A 74.79(8) . . ?
O6A Er1A O7A 77.49(9) . . ?
C1A O1A Er1A 136.7(2) . . ?
C3A O2A Er1A 137.0(2) . . ?
C6A O3A Er1A 135.8(2) . . ?
C4A O4A Er1A 135.2(2) . . ?
C7A O5A Er1A 134.8(2) . . ?
C9A O6A Er1A 136.6(2) . . ?
C10A O7A Er1A 134.4(3) . . ?
C10A N1A C11A 120.1(4) . . ?
C10A N1A C12A 122.2(4) . . ?
C11A N1A C12A 117.6(4) . . ?
O1A C1A C2A 123.6(3) . . ?
O1A C1A C13A 114.6(3) . . ?
C2A C1A C13A 121.7(3) . . ?
C1A C2A H2A 118.3 . . ?
C1A C2A C3A 123.4(3) . . ?
C3A C2A H2A 118.3 . . ?
O2A C3A C2A 124.0(3) . . ?
O2A C3A C19A 114.9(3) . . ?
C2A C3A C19A 121.0(3) . . ?
O4A C4A C5A 124.4(3) . . ?
O4A C4A C31A 116.3(3) . . ?
C5A C4A C31A 119.3(3) . . ?
C4A C5A H5A 118.0 . . ?
C4A C5A C6A 123.9(3) . . ?
C6A C5A H5A 118.0 . . ?
O3A C6A C5A 123.8(3) . . ?
O3A C6A C25A 116.8(3) . . ?
C5A C6A C25A 119.4(3) . . ?
O5A C7A C8A 125.0(3) . . ?
O5A C7A C37A 117.6(3) . . ?
C8A C7A C37A 117.4(3) . . ?
C7A C8A H8A 117.6 . . ?
C9A C8A C7A 124.7(3) . . ?
C9A C8A H8A 117.6 . . ?
O6A C9A C8A 123.8(3) . . ?
O6A C9A C43A 116.3(3) . . ?
C8A C9A C43A 119.9(3) . . ?
O7A C10A N1A 124.2(4) . . ?
O7A C10A H10A 117.9 . . ?
N1A C10A H10A 117.9 . . ?
N1A C11A H11G 109.5 . . ?
N1A C11A H11H 109.5 . . ?
N1A C11A H11I 109.5 . . ?
H11G C11A H11H 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
N1A C12A H12G 109.5 . . ?
N1A C12A H12H 109.5 . . ?
N1A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C14A C13A C1A 122.5(3) . . ?
C18A C13A C1A 117.7(3) . . ?
C18A C13A C14A 119.7(3) . . ?
C13A C14A C15A 118.6(4) . . ?
C13A C14A C51A 121.3(4) . . ?
C15A C14A C51A 120.2(4) . . ?
C14A C15A H15A 118.7 . . ?
C16A C15A C14A 122.5(4) . . ?
C16A C15A H15A 118.7 . . ?
C15A C16A C17A 117.8(4) . . ?
C15A C16A C50A 121.8(4) . . ?
C17A C16A C50A 120.3(5) . . ?
C16A C17A H17A 118.9 . . ?
C16A C17A C18A 122.2(4) . . ?
C18A C17A H17A 118.9 . . ?
C13A C18A C49A 121.5(3) . . ?
C17A C18A C13A 119.1(4) . . ?
C17A C18A C49A 119.4(4) . . ?
C20A C19A C3A 120.4(3) . . ?
C20A C19A C24A 119.8(3) . . ?
C24A C19A C3A 119.7(3) . . ?
C19A C20A C52A 121.1(3) . . ?
C21A C20A C19A 118.9(4) . . ?
C21A C20A C52A 120.1(4) . . ?
C20A C21A H21A 118.7 . . ?
C22A C21A C20A 122.5(4) . . ?
C22A C21A H21A 118.7 . . ?
C21A C22A C53A 121.2(5) . . ?
C23A C22A C21A 117.9(4) . . ?
C23A C22A C53A 120.8(5) . . ?
C22A C23A H23A 119.0 . . ?
C22A C23A C24A 122.1(4) . . ?
C24A C23A H23A 119.0 . . ?
C19A C24A C23A 118.7(4) . . ?
C19A C24A C54A 121.0(3) . . ?
C23A C24A C54A 120.2(4) . . ?
C26A C25A C6A 117.9(3) . . ?
C26A C25A C30A 120.0(3) . . ?
C30A C25A C6A 122.2(3) . . ?
C25A C26A C60A 121.6(3) . . ?
C27A C26A C25A 119.0(4) . . ?
C27A C26A C60A 119.4(4) . . ?
C26A C27A H27A 119.0 . . ?
C28A C27A C26A 122.1(4) . . ?
C28A C27A H27A 119.0 . . ?
C27A C28A C59A 121.0(5) . . ?
C29A C28A C27A 118.1(4) . . ?
C29A C28A C59A 120.9(5) . . ?
C28A C29A H29A 118.5 . . ?
C28A C29A C30A 123.0(4) . . ?
C30A C29A H29A 118.5 . . ?
C25A C30A C58A 123.1(3) . . ?
C29A C30A C25A 117.8(4) . . ?
C29A C30A C58A 119.1(4) . . ?
C32A C31A C4A 121.9(3) . . ?
C32A C31A C36A 120.2(3) . . ?
C36A C31A C4A 117.9(3) . . ?
C31A C32A C33A 118.2(4) . . ?
C31A C32A C55A 121.5(4) . . ?
C33A C32A C55A 120.4(4) . . ?
C32A C33A H33A 118.6 . . ?
C34A C33A C32A 122.7(5) . . ?
C34A C33A H33A 118.6 . . ?
C33A C34A C35A 118.2(4) . . ?
C33A C34A C56A 121.8(5) . . ?
C35A C34A C56A 120.1(5) . . ?
C34A C35A H35A 119.1 . . ?
C34A C35A C36A 121.7(4) . . ?
C36A C35A H35A 119.1 . . ?
C31A C36A C57A 120.5(3) . . ?
C35A C36A C31A 118.9(4) . . ?
C35A C36A C57A 120.6(4) . . ?
C38A C37A C7A 121.0(3) . . ?
C38A C37A C42A 120.9(3) . . ?
C42A C37A C7A 118.1(3) . . ?
C37A C38A C39A 118.6(4) . . ?
C37A C38A C64A 120.8(4) . . ?
C39A C38A C64A 120.6(4) . . ?
C38A C39A H39A 119.3 . . ?
C40A C39A C38A 121.5(4) . . ?
C40A C39A H39A 119.3 . . ?
C39A C40A C65A 121.4(4) . . ?
C41A C40A C39A 118.6(4) . . ?
C41A C40A C65A 120.0(4) . . ?
C40A C41A H41A 119.0 . . ?
C40A C41A C42A 122.1(4) . . ?
C42A C41A H41A 119.0 . . ?
C37A C42A C66A 121.0(4) . . ?
C41A C42A C37A 118.3(4) . . ?
C41A C42A C66A 120.7(4) . . ?
C44A C43A C9A 120.0(4) . . ?
C44A C43A C48A 119.6(4) . . ?
C48A C43A C9A 120.2(4) . . ?
C43A C44A C45A 118.7(5) . . ?
C43A C44A C63A 120.8(4) . . ?
C45A C44A C63A 120.5(5) . . ?
C44A C45A H45A 118.9 . . ?
C46A C45A C44A 122.1(6) . . ?
C46A C45A H45A 118.9 . . ?
C45A C46A C62A 121.2(7) . . ?
C47A C46A C45A 118.8(5) . . ?
C47A C46A C62A 120.0(7) . . ?
C46A C47A H47A 119.0 . . ?
C46A C47A C48A 122.0(6) . . ?
C48A C47A H47A 119.0 . . ?
C43A C48A C47A 118.7(5) . . ?
C43A C48A C61A 121.4(4) . . ?
C47A C48A C61A 119.9(5) . . ?
C18A C49A H49D 109.5 . . ?
C18A C49A H49E 109.5 . . ?
C18A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C16A C50A H50D 109.5 . . ?
C16A C50A H50E 109.5 . . ?
C16A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C14A C51A H51D 109.5 . . ?
C14A C51A H51E 109.5 . . ?
C14A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C20A C52A H52D 109.5 . . ?
C20A C52A H52E 109.5 . . ?
C20A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C22A C53A H53D 109.5 . . ?
C22A C53A H53E 109.5 . . ?
C22A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C24A C54A H54D 109.5 . . ?
C24A C54A H54E 109.5 . . ?
C24A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C32A C55A H55D 109.5 . . ?
C32A C55A H55E 109.5 . . ?
C32A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C34A C56A H56D 109.5 . . ?
C34A C56A H56E 109.5 . . ?
C34A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C36A C57A H57D 109.5 . . ?
C36A C57A H57E 109.5 . . ?
C36A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C30A C58A H58D 109.5 . . ?
C30A C58A H58E 109.5 . . ?
C30A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C28A C59A H59D 109.5 . . ?
C28A C59A H59E 109.5 . . ?
C28A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C26A C60A H60D 109.5 . . ?
C26A C60A H60E 109.5 . . ?
C26A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C48A C61A H61D 109.5 . . ?
C48A C61A H61E 109.5 . . ?
C48A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C46A C62A H62D 109.5 . . ?
C46A C62A H62E 109.5 . . ?
C46A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C44A C63A H63D 109.5 . . ?
C44A C63A H63E 109.5 . . ?
C44A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C38A C64A H64D 109.5 . . ?
C38A C64A H64E 109.5 . . ?
C38A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C40A C65A H65D 109.5 . . ?
C40A C65A H65E 109.5 . . ?
C40A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C42A C66A H66D 109.5 . . ?
C42A C66A H66E 109.5 . . ?
C42A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
O1B Er1B O7B 73.3(2) . . ?
O1B Er1B O7C 80.3(13) . . ?
O2B Er1B O1B 74.05(9) . . ?
O2B Er1B O4B 74.57(8) . . ?
O2B Er1B O5B 139.59(9) . . ?
O2B Er1B O7B 144.0(2) . . ?
O2B Er1B O7C 151.7(10) . . ?
O3B Er1B O1B 96.34(9) . . ?
O3B Er1B O2B 91.21(9) . . ?
O3B Er1B O4B 75.17(8) . . ?
O3B Er1B O5B 107.78(9) . . ?
O3B Er1B O6B 176.67(8) . . ?
O3B Er1B O7B 77.8(4) . . ?
O3B Er1B O7C 79.9(19) . . ?
O4B Er1B O1B 147.25(8) . . ?
O4B Er1B O5B 76.37(8) . . ?
O4B Er1B O7B 132.8(3) . . ?
O4B Er1B O7C 127.5(16) . . ?
O5B Er1B O1B 135.53(8) . . ?
O5B Er1B O7B 76.1(2) . . ?
O5B Er1B O7C 68.4(10) . . ?
O6B Er1B O1B 83.88(9) . . ?
O6B Er1B O2B 85.65(9) . . ?
O6B Er1B O4B 102.87(8) . . ?
O6B Er1B O5B 74.12(8) . . ?
O6B Er1B O7B 105.5(4) . . ?
O6B Er1B O7C 103.4(19) . . ?
C1B O1B Er1B 134.9(2) . . ?
C3B O2B Er1B 135.2(2) . . ?
C6B O3B Er1B 133.1(2) . . ?
C4B O4B Er1B 132.5(2) . . ?
C7B O5B Er1B 135.6(2) . . ?
C9B O6B Er1B 136.4(2) . . ?
C10B O7B Er1B 137.5(9) . . ?
C10C O7C Er1B 138(3) . . ?
C10B N1B C11B 121.5(12) . . ?
C10B N1B C12B 121.7(9) . . ?
C12B N1B C11B 116.7(7) . . ?
C10C N1C C11C 125(4) . . ?
C10C N1C C12C 118(4) . . ?
C11C N1C C12C 103(4) . . ?
O1B C1B C2B 124.7(4) . . ?
O1B C1B C13B 118.2(3) . . ?
C2B C1B C13B 117.1(3) . . ?
C1B C2B H2B 117.9 . . ?
C3B C2B C1B 124.1(4) . . ?
C3B C2B H2B 117.9 . . ?
O2B C3B C2B 124.9(3) . . ?
O2B C3B C19B 115.9(3) . . ?
C2B C3B C19B 119.1(3) . . ?
O4B C4B C5B 124.7(3) . . ?
O4B C4B C31B 117.2(3) . . ?
C5B C4B C31B 118.0(3) . . ?
C4B C5B H5B 117.7 . . ?
C6B C5B C4B 124.6(3) . . ?
C6B C5B H5B 117.7 . . ?
O3B C6B C5B 124.3(3) . . ?
O3B C6B C25B 116.1(3) . . ?
C5B C6B C25B 119.6(3) . . ?
O5B C7B C8B 124.6(3) . . ?
O5B C7B C37B 116.9(3) . . ?
C8B C7B C37B 118.4(3) . . ?
C7B C8B H8B 117.8 . . ?
C9B C8B C7B 124.5(3) . . ?
C9B C8B H8B 117.8 . . ?
O6B C9B C8B 124.2(3) . . ?
O6B C9B C43B 114.9(3) . . ?
C8B C9B C43B 120.8(3) . . ?
O7B C10B N1B 124.2(10) . . ?
O7B C10B H10B 117.9 . . ?
N1B C10B H10B 117.9 . . ?
O7C C10C N1C 129(4) . . ?
O7C C10C H10C 115.7 . . ?
N1C C10C H10C 115.7 . . ?
N1B C11B H11A 109.5 . . ?
N1B C11B H11B 109.5 . . ?
N1B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
N1C C11C H11D 109.5 . . ?
N1C C11C H11E 109.5 . . ?
N1C C11C H11F 109.5 . . ?
H11D C11C H11E 109.5 . . ?
H11D C11C H11F 109.5 . . ?
H11E C11C H11F 109.5 . . ?
N1B C12B H12A 109.5 . . ?
N1B C12B H12B 109.5 . . ?
N1B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N1C C12C H12D 109.5 . . ?
N1C C12C H12E 109.5 . . ?
N1C C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C14B C13B C1B 121.3(3) . . ?
C14B C13B C18B 119.9(4) . . ?
C18B C13B C1B 118.8(4) . . ?
C13B C14B C49B 120.5(4) . . ?
C15B C14B C13B 118.6(4) . . ?
C15B C14B C49B 120.9(4) . . ?
C14B C15B H15B 118.5 . . ?
C14B C15B C16B 123.0(4) . . ?
C16B C15B H15B 118.5 . . ?
C15B C16B C50B 121.2(4) . . ?
C17B C16B C15B 117.1(4) . . ?
C17B C16B C50B 121.6(4) . . ?
C16B C17B H17B 118.8 . . ?
C16B C17B C18B 122.5(4) . . ?
C18B C17B H17B 118.8 . . ?
C13B C18B C51B 121.3(4) . . ?
C17B C18B C13B 118.8(4) . . ?
C17B C18B C51B 119.8(4) . . ?
C20B C19B C3B 121.7(4) . . ?
C20B C19B C24B 120.1(4) . . ?
C24B C19B C3B 118.1(4) . . ?
C19B C20B C21B 118.0(5) . . ?
C19B C20B C52B 121.2(4) . . ?
C21B C20B C52B 120.8(5) . . ?
C20B C21B H21B 118.7 . . ?
C22B C21B C20B 122.7(5) . . ?
C22B C21B H21B 118.7 . . ?
C21B C22B C23B 118.3(5) . . ?
C21B C22B C53B 121.3(6) . . ?
C23B C22B C53B 120.5(6) . . ?
C22B C23B H23B 118.9 . . ?
C22B C23B C24B 122.3(5) . . ?
C24B C23B H23B 118.9 . . ?
C19B C24B C54B 121.2(4) . . ?
C23B C24B C19B 118.6(5) . . ?
C23B C24B C54B 120.2(5) . . ?
C26B C25B C6B 121.6(4) . . ?
C30B C25B C6B 119.1(3) . . ?
C30B C25B C26B 119.3(4) . . ?
C25B C26B C27B 118.5(4) . . ?
C25B C26B C60B 121.6(4) . . ?
C27B C26B C60B 119.9(4) . . ?
C26B C27B H27B 118.6 . . ?
C28B C27B C26B 122.7(4) . . ?
C28B C27B H27B 118.6 . . ?
C27B C28B C59B 121.8(5) . . ?
C29B C28B C27B 117.4(4) . . ?
C29B C28B C59B 120.8(5) . . ?
C28B C29B H29B 118.7 . . ?
C28B C29B C30B 122.5(4) . . ?
C30B C29B H29B 118.7 . . ?
C25B C30B C58B 120.7(3) . . ?
C29B C30B C25B 119.5(4) . . ?
C29B C30B C58B 119.7(4) . . ?
C32B C31B C4B 118.7(3) . . ?
C32B C31B C36B 120.5(3) . . ?
C36B C31B C4B 120.9(3) . . ?
C31B C32B C55B 121.5(4) . . ?
C33B C32B C31B 118.6(4) . . ?
C33B C32B C55B 119.9(4) . . ?
C32B C33B H33B 118.8 . . ?
C34B C33B C32B 122.4(4) . . ?
C34B C33B H33B 118.8 . . ?
C33B C34B C35B 118.2(4) . . ?
C33B C34B C56B 120.7(4) . . ?
C35B C34B C56B 121.1(4) . . ?
C34B C35B H35B 119.0 . . ?
C34B C35B C36B 121.9(4) . . ?
C36B C35B H35B 119.0 . . ?
C31B C36B C35B 118.4(4) . . ?
C31B C36B C57B 121.4(3) . . ?
C35B C36B C57B 120.1(4) . . ?
C38B C37B C7B 119.4(3) . . ?
C38B C37B C42B 119.5(3) . . ?
C42B C37B C7B 121.1(3) . . ?
C37B C38B C64B 120.9(4) . . ?
C39B C38B C37B 119.2(4) . . ?
C39B C38B C64B 119.9(4) . . ?
C38B C39B H39B 118.8 . . ?
C40B C39B C38B 122.4(4) . . ?
C40B C39B H39B 118.8 . . ?
C39B C40B C41B 117.5(4) . . ?
C39B C40B C65B 121.1(4) . . ?
C41B C40B C65B 121.4(4) . . ?
C40B C41B H41B 118.9 . . ?
C42B C41B C40B 122.1(4) . . ?
C42B C41B H41B 118.9 . . ?
C37B C42B C66B 120.8(4) . . ?
C41B C42B C37B 119.3(4) . . ?
C41B C42B C66B 119.9(4) . . ?
C44B C43B C9B 118.7(3) . . ?
C48B C43B C9B 121.3(3) . . ?
C48B C43B C44B 120.0(3) . . ?
C43B C44B C63B 121.5(3) . . ?
C45B C44B C43B 118.4(3) . . ?
C45B C44B C63B 120.0(3) . . ?
C44B C45B H45B 118.7 . . ?
C46B C45B C44B 122.5(4) . . ?
C46B C45B H45B 118.7 . . ?
C45B C46B C62B 121.4(4) . . ?
C47B C46B C45B 117.7(4) . . ?
C47B C46B C62B 120.9(4) . . ?
C46B C47B H47B 118.9 . . ?
C46B C47B C48B 122.1(4) . . ?
C48B C47B H47B 118.9 . . ?
C43B C48B C61B 121.1(4) . . ?
C47B C48B C43B 119.1(4) . . ?
C47B C48B C61B 119.9(4) . . ?
C14B C49B H49A 109.5 . . ?
C14B C49B H49B 109.5 . . ?
C14B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C16B C50B H50A 109.5 . . ?
C16B C50B H50B 109.5 . . ?
C16B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
C18B C51B H51A 109.5 . . ?
C18B C51B H51B 109.5 . . ?
C18B C51B H51C 109.5 . . ?
H51A C51B H51B 109.5 . . ?
H51A C51B H51C 109.5 . . ?
H51B C51B H51C 109.5 . . ?
C20B C52B H52A 109.5 . . ?
C20B C52B H52B 109.5 . . ?
C20B C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C22B C53B H53A 109.5 . . ?
C22B C53B H53B 109.5 . . ?
C22B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C24B C54B H54A 109.5 . . ?
C24B C54B H54B 109.5 . . ?
C24B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C32B C55B H55A 109.5 . . ?
C32B C55B H55B 109.5 . . ?
C32B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
C34B C56B H56A 109.5 . . ?
C34B C56B H56B 109.5 . . ?
C34B C56B H56C 109.5 . . ?
H56A C56B H56B 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
C36B C57B H57A 109.5 . . ?
C36B C57B H57B 109.5 . . ?
C36B C57B H57C 109.5 . . ?
H57A C57B H57B 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?
C30B C58B H58A 109.5 . . ?
C30B C58B H58B 109.5 . . ?
C30B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C28B C59B H59A 109.5 . . ?
C28B C59B H59B 109.5 . . ?
C28B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C26B C60B H60A 109.5 . . ?
C26B C60B H60B 109.5 . . ?
C26B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C48B C61B H61A 109.5 . . ?
C48B C61B H61B 109.5 . . ?
C48B C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C46B C62B H62A 109.5 . . ?
C46B C62B H62B 109.5 . . ?
C46B C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C44B C63B H63A 109.5 . . ?
C44B C63B H63B 109.5 . . ?
C44B C63B H63C 109.5 . . ?
H63A C63B H63B 109.5 . . ?
H63A C63B H63C 109.5 . . ?
H63B C63B H63C 109.5 . . ?
C38B C64B H64A 109.5 . . ?
C38B C64B H64B 109.5 . . ?
C38B C64B H64C 109.5 . . ?
H64A C64B H64B 109.5 . . ?
H64A C64B H64C 109.5 . . ?
H64B C64B H64C 109.5 . . ?
C40B C65B H65A 109.5 . . ?
C40B C65B H65B 109.5 . . ?
C40B C65B H65C 109.5 . . ?
H65A C65B H65B 109.5 . . ?
H65A C65B H65C 109.5 . . ?
H65B C65B H65C 109.5 . . ?
C42B C66B H66A 109.5 . . ?
C42B C66B H66B 109.5 . . ?
C42B C66B H66C 109.5 . . ?
H66A C66B H66B 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 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
Er1A O1A C1A C2A -16.0(6) . . . . ?
Er1A O1A C1A C13A 161.0(2) . . . . ?
Er1A O2A C3A C2A -10.6(5) . . . . ?
Er1A O2A C3A C19A 171.4(2) . . . . ?
Er1A O3A C6A C5A -13.9(5) . . . . ?
Er1A O3A C6A C25A 165.9(2) . . . . ?
Er1A O4A C4A C5A 5.1(6) . . . . ?
Er1A O4A C4A C31A -177.9(2) . . . . ?
Er1A O5A C7A C8A 0.9(5) . . . . ?
Er1A O5A C7A C37A -175.9(2) . . . . ?
Er1A O6A C9A C8A -0.5(6) . . . . ?
Er1A O6A C9A C43A 178.4(2) . . . . ?
Er1A O7A C10A N1A -175.4(3) . . . . ?
O1A C1A C2A C3A 9.9(6) . . . . ?
O1A C1A C13A C14A 110.3(4) . . . . ?
O1A C1A C13A C18A -65.8(4) . . . . ?
O2A C3A C19A C20A 103.7(4) . . . . ?
O2A C3A C19A C24A -72.4(4) . . . . ?
O3A C6A C25A C26A -56.9(5) . . . . ?
O3A C6A C25A C30A 121.8(4) . . . . ?
O4A C4A C5A C6A 8.0(6) . . . . ?
O4A C4A C31A C32A 103.8(4) . . . . ?
O4A C4A C31A C36A -74.5(4) . . . . ?
O5A C7A C8A C9A -5.8(6) . . . . ?
O5A C7A C37A C38A -97.2(4) . . . . ?
O5A C7A C37A C42A 83.9(4) . . . . ?
O6A C9A C43A C44A 64.8(5) . . . . ?
O6A C9A C43A C48A -111.3(4) . . . . ?
C1A C2A C3A O2A 2.6(6) . . . . ?
C1A C2A C3A C19A -179.6(3) . . . . ?
C1A C13A C14A C15A -173.5(4) . . . . ?
C1A C13A C14A C51A 5.2(7) . . . . ?
C1A C13A C18A C17A 174.4(3) . . . . ?
C1A C13A C18A C49A -4.1(6) . . . . ?
C2A C1A C13A C14A -72.6(5) . . . . ?
C2A C1A C13A C18A 111.3(4) . . . . ?
C2A C3A C19A C20A -74.3(5) . . . . ?
C2A C3A C19A C24A 109.6(4) . . . . ?
C3A C19A C20A C21A -174.3(4) . . . . ?
C3A C19A C20A C52A 4.8(6) . . . . ?
C3A C19A C24A C23A 174.3(3) . . . . ?
C3A C19A C24A C54A -5.9(5) . . . . ?
C4A C5A C6A O3A -3.8(6) . . . . ?
C4A C5A C6A C25A 176.3(3) . . . . ?
C4A C31A C32A C33A -173.5(4) . . . . ?
C4A C31A C32A C55A 6.5(7) . . . . ?
C4A C31A C36A C35A 174.2(3) . . . . ?
C4A C31A C36A C57A -5.3(6) . . . . ?
C5A C4A C31A C32A -79.1(5) . . . . ?
C5A C4A C31A C36A 102.7(4) . . . . ?
C5A C6A C25A C26A 123.0(4) . . . . ?
C5A C6A C25A C30A -58.3(5) . . . . ?
C6A C25A C26A C27A 178.5(4) . . . . ?
C6A C25A C26A C60A -2.1(6) . . . . ?
C6A C25A C30A C29A -178.4(3) . . . . ?
C6A C25A C30A C58A -0.1(6) . . . . ?
C7A C8A C9A O6A 5.7(6) . . . . ?
C7A C8A C9A C43A -173.3(4) . . . . ?
C7A C37A C38A C39A -176.5(3) . . . . ?
C7A C37A C38A C64A 4.9(5) . . . . ?
C7A C37A C42A C41A 178.8(3) . . . . ?
C7A C37A C42A C66A 1.5(6) . . . . ?
C8A C7A C37A C38A 85.8(4) . . . . ?
C8A C7A C37A C42A -93.2(4) . . . . ?
C8A C9A C43A C44A -116.2(4) . . . . ?
C8A C9A C43A C48A 67.7(5) . . . . ?
C9A C43A C44A C45A -177.4(4) . . . . ?
C9A C43A C44A C63A 2.6(7) . . . . ?
C9A C43A C48A C47A 177.6(4) . . . . ?
C9A C43A C48A C61A 0.5(8) . . . . ?
C11A N1A C10A O7A 0.6(6) . . . . ?
C12A N1A C10A O7A 179.8(4) . . . . ?
C13A C1A C2A C3A -167.0(3) . . . . ?
C13A C14A C15A C16A -1.0(7) . . . . ?
C14A C13A C18A C17A -1.9(6) . . . . ?
C14A C13A C18A C49A 179.7(4) . . . . ?
C14A C15A C16A C17A -1.4(8) . . . . ?
C14A C15A C16A C50A 177.0(5) . . . . ?
C15A C16A C17A C18A 2.1(7) . . . . ?
C16A C17A C18A C13A -0.5(6) . . . . ?
C16A C17A C18A C49A 178.0(4) . . . . ?
C18A C13A C14A C15A 2.6(6) . . . . ?
C18A C13A C14A C51A -178.7(4) . . . . ?
C19A C20A C21A C22A -0.7(7) . . . . ?
C20A C19A C24A C23A -1.8(6) . . . . ?
C20A C19A C24A C54A 178.0(4) . . . . ?
C20A C21A C22A C23A -0.3(7) . . . . ?
C20A C21A C22A C53A -178.3(4) . . . . ?
C21A C22A C23A C24A 0.2(7) . . . . ?
C22A C23A C24A C19A 0.8(6) . . . . ?
C22A C23A C24A C54A -179.0(4) . . . . ?
C24A C19A C20A C21A 1.8(6) . . . . ?
C24A C19A C20A C52A -179.2(4) . . . . ?
C25A C26A C27A C28A 0.1(7) . . . . ?
C26A C25A C30A C29A 0.3(6) . . . . ?
C26A C25A C30A C58A 178.6(4) . . . . ?
C26A C27A C28A C29A -0.1(8) . . . . ?
C26A C27A C28A C59A -179.4(5) . . . . ?
C27A C28A C29A C30A 0.2(7) . . . . ?
C28A C29A C30A C25A -0.2(7) . . . . ?
C28A C29A C30A C58A -178.6(4) . . . . ?
C30A C25A C26A C27A -0.2(6) . . . . ?
C30A C25A C26A C60A 179.2(4) . . . . ?
C31A C4A C5A C6A -168.9(3) . . . . ?
C31A C32A C33A C34A -1.5(8) . . . . ?
C32A C31A C36A C35A -4.2(6) . . . . ?
C32A C31A C36A C57A 176.4(4) . . . . ?
C32A C33A C34A C35A -2.4(8) . . . . ?
C32A C33A C34A C56A 177.4(5) . . . . ?
C33A C34A C35A C36A 3.1(7) . . . . ?
C34A C35A C36A C31A 0.2(6) . . . . ?
C34A C35A C36A C57A 179.6(4) . . . . ?
C36A C31A C32A C33A 4.8(6) . . . . ?
C36A C31A C32A C55A -175.3(5) . . . . ?
C37A C7A C8A C9A 171.0(3) . . . . ?
C37A C38A C39A C40A -2.6(6) . . . . ?
C38A C37A C42A C41A -0.2(6) . . . . ?
C38A C37A C42A C66A -177.4(4) . . . . ?
C38A C39A C40A C41A 0.5(6) . . . . ?
C38A C39A C40A C65A 179.3(4) . . . . ?
C39A C40A C41A C42A 1.9(7) . . . . ?
C40A C41A C42A C37A -2.0(6) . . . . ?
C40A C41A C42A C66A 175.2(4) . . . . ?
C42A C37A C38A C39A 2.4(5) . . . . ?
C42A C37A C38A C64A -176.2(4) . . . . ?
C43A C44A C45A C46A 0.1(8) . . . . ?
C44A C43A C48A C47A 1.6(7) . . . . ?
C44A C43A C48A C61A -175.5(6) . . . . ?
C44A C45A C46A C47A 0.8(9) . . . . ?
C44A C45A C46A C62A 178.3(5) . . . . ?
C45A C46A C47A C48A -0.5(9) . . . . ?
C46A C47A C48A C43A -0.7(9) . . . . ?
C46A C47A C48A C61A 176.5(6) . . . . ?
C48A C43A C44A C45A -1.3(7) . . . . ?
C48A C43A C44A C63A 178.7(5) . . . . ?
C50A C16A C17A C18A -176.2(4) . . . . ?
C51A C14A C15A C16A -179.7(5) . . . . ?
C52A C20A C21A C22A -179.8(5) . . . . ?
C53A C22A C23A C24A 178.3(4) . . . . ?
C55A C32A C33A C34A 178.5(5) . . . . ?
C56A C34A C35A C36A -176.7(4) . . . . ?
C59A C28A C29A C30A 179.5(4) . . . . ?
C60A C26A C27A C28A -179.3(5) . . . . ?
C62A C46A C47A C48A -178.1(5) . . . . ?
C63A C44A C45A C46A -179.9(5) . . . . ?
C64A C38A C39A C40A 176.0(4) . . . . ?
C65A C40A C41A C42A -177.0(4) . . . . ?
Er1B O1B C1B C2B 13.7(6) . . . . ?
Er1B O1B C1B C13B -165.0(2) . . . . ?
Er1B O2B C3B C2B -13.4(6) . . . . ?
Er1B O2B C3B C19B 164.1(3) . . . . ?
Er1B O3B C6B C5B 17.6(6) . . . . ?
Er1B O3B C6B C25B -160.7(2) . . . . ?
Er1B O4B C4B C5B -13.0(5) . . . . ?
Er1B O4B C4B C31B 169.2(2) . . . . ?
Er1B O5B C7B C8B -5.8(6) . . . . ?
Er1B O5B C7B C37B 171.7(2) . . . . ?
Er1B O6B C9B C8B 9.3(6) . . . . ?
Er1B O6B C9B C43B -166.4(2) . . . . ?
Er1B O7B C10B N1B 178.9(7) . . . . ?
Er1B O7C C10C N1C 141(7) . . . . ?
O1B C1B C2B C3B -4.5(6) . . . . ?
O1B C1B C13B C14B -92.6(4) . . . . ?
O1B C1B C13B C18B 88.6(4) . . . . ?
O2B C3B C19B C20B 90.7(5) . . . . ?
O2B C3B C19B C24B -87.9(5) . . . . ?
O3B C6B C25B C26B -116.8(4) . . . . ?
O3B C6B C25B C30B 60.6(5) . . . . ?
O4B C4B C5B C6B -7.1(6) . . . . ?
O4B C4B C31B C32B 78.9(4) . . . . ?
O4B C4B C31B C36B -100.0(4) . . . . ?
O5B C7B C8B C9B 2.9(6) . . . . ?
O5B C7B C37B C38B -80.3(4) . . . . ?
O5B C7B C37B C42B 98.5(4) . . . . ?
O6B C9B C43B C44B 92.3(4) . . . . ?
O6B C9B C43B C48B -86.3(4) . . . . ?
C1B C2B C3B O2B 4.3(7) . . . . ?
C1B C2B C3B C19B -173.1(4) . . . . ?
C1B C13B C14B C15B -179.0(3) . . . . ?
C1B C13B C14B C49B 1.7(6) . . . . ?
C1B C13B C18B C17B 179.1(4) . . . . ?
C1B C13B C18B C51B 1.4(6) . . . . ?
C2B C1B C13B C14B 88.7(4) . . . . ?
C2B C1B C13B C18B -90.1(5) . . . . ?
C2B C3B C19B C20B -91.7(5) . . . . ?
C2B C3B C19B C24B 89.8(5) . . . . ?
C3B C19B C20B C21B -177.3(4) . . . . ?
C3B C19B C20B C52B 1.1(7) . . . . ?
C3B C19B C24B C23B 177.9(4) . . . . ?
C3B C19B C24B C54B -3.9(7) . . . . ?
C4B C5B C6B O3B 5.1(6) . . . . ?
C4B C5B C6B C25B -176.7(4) . . . . ?
C4B C31B C32B C33B -178.0(3) . . . . ?
C4B C31B C32B C55B 2.0(6) . . . . ?
C4B C31B C36B C35B 177.9(3) . . . . ?
C4B C31B C36B C57B -1.1(5) . . . . ?
C5B C4B C31B C32B -99.0(4) . . . . ?
C5B C4B C31B C36B 82.0(4) . . . . ?
C5B C6B C25B C26B 64.8(5) . . . . ?
C5B C6B C25B C30B -117.8(4) . . . . ?
C6B C25B C26B C27B 176.6(4) . . . . ?
C6B C25B C26B C60B -1.8(7) . . . . ?
C6B C25B C30B C29B -177.7(3) . . . . ?
C6B C25B C30B C58B 2.2(6) . . . . ?
C7B C8B C9B O6B -4.5(7) . . . . ?
C7B C8B C9B C43B 170.9(4) . . . . ?
C7B C37B C38B C39B 179.4(3) . . . . ?
C7B C37B C38B C64B -0.4(6) . . . . ?
C7B C37B C42B C41B -178.9(3) . . . . ?
C7B C37B C42B C66B -0.2(5) . . . . ?
C8B C7B C37B C38B 97.3(4) . . . . ?
C8B C7B C37B C42B -83.9(4) . . . . ?
C8B C9B C43B C44B -83.5(5) . . . . ?
C8B C9B C43B C48B 97.9(5) . . . . ?
C9B C43B C44B C45B -174.1(3) . . . . ?
C9B C43B C44B C63B 4.7(5) . . . . ?
C9B C43B C48B C47B 173.9(4) . . . . ?
C9B C43B C48B C61B -7.2(6) . . . . ?
C11B N1B C10B O7B 179.5(9) . . . . ?
C11C N1C C10C O7C 155(7) . . . . ?
C12B N1B C10B O7B 3.1(13) . . . . ?
C12C N1C C10C O7C 23(10) . . . . ?
C13B C1B C2B C3B 174.1(4) . . . . ?
C13B C14B C15B C16B 1.0(6) . . . . ?
C14B C13B C18B C17B 0.2(6) . . . . ?
C14B C13B C18B C51B -177.4(4) . . . . ?
C14B C15B C16B C17B -1.7(6) . . . . ?
C14B C15B C16B C50B 177.7(4) . . . . ?
C15B C16B C17B C18B 1.7(7) . . . . ?
C16B C17B C18B C13B -1.0(7) . . . . ?
C16B C17B C18B C51B 176.7(4) . . . . ?
C18B C13B C14B C15B -0.2(6) . . . . ?
C18B C13B C14B C49B -179.5(4) . . . . ?
C19B C20B C21B C22B -1.6(8) . . . . ?
C20B C19B C24B C23B -0.7(7) . . . . ?
C20B C19B C24B C54B 177.5(5) . . . . ?
C20B C21B C22B C23B 1.5(9) . . . . ?
C20B C21B C22B C53B -179.7(5) . . . . ?
C21B C22B C23B C24B -0.9(9) . . . . ?
C22B C23B C24B C19B 0.5(8) . . . . ?
C22B C23B C24B C54B -177.7(6) . . . . ?
C24B C19B C20B C21B 1.2(7) . . . . ?
C24B C19B C20B C52B 179.5(5) . . . . ?
C25B C26B C27B C28B -0.1(9) . . . . ?
C26B C25B C30B C29B -0.2(6) . . . . ?
C26B C25B C30B C58B 179.7(4) . . . . ?
C26B C27B C28B C29B 2.1(9) . . . . ?
C26B C27B C28B C59B -176.4(6) . . . . ?
C27B C28B C29B C30B -3.2(8) . . . . ?
C28B C29B C30B C25B 2.3(7) . . . . ?
C28B C29B C30B C58B -177.6(4) . . . . ?
C30B C25B C26B C27B -0.8(7) . . . . ?
C30B C25B C26B C60B -179.2(5) . . . . ?
C31B C4B C5B C6B 170.6(4) . . . . ?
C31B C32B C33B C34B 0.3(6) . . . . ?
C32B C31B C36B C35B -1.0(5) . . . . ?
C32B C31B C36B C57B 180.0(3) . . . . ?
C32B C33B C34B C35B -1.4(6) . . . . ?
C32B C33B C34B C56B 179.3(4) . . . . ?
C33B C34B C35B C36B 1.3(6) . . . . ?
C34B C35B C36B C31B -0.1(5) . . . . ?
C34B C35B C36B C57B 178.9(4) . . . . ?
C36B C31B C32B C33B 0.9(6) . . . . ?
C36B C31B C32B C55B -179.1(4) . . . . ?
C37B C7B C8B C9B -174.5(4) . . . . ?
C37B C38B C39B C40B -0.3(6) . . . . ?
C38B C37B C42B C41B -0.1(5) . . . . ?
C38B C37B C42B C66B 178.6(4) . . . . ?
C38B C39B C40B C41B -0.5(6) . . . . ?
C38B C39B C40B C65B 178.7(4) . . . . ?
C39B C40B C41B C42B 1.0(6) . . . . ?
C40B C41B C42B C37B -0.7(6) . . . . ?
C40B C41B C42B C66B -179.4(4) . . . . ?
C42B C37B C38B C39B 0.6(6) . . . . ?
C42B C37B C38B C64B -179.2(4) . . . . ?
C43B C44B C45B C46B -1.3(6) . . . . ?
C44B C43B C48B C47B -4.7(6) . . . . ?
C44B C43B C48B C61B 174.3(4) . . . . ?
C44B C45B C46B C47B -1.6(6) . . . . ?
C44B C45B C46B C62B 178.5(4) . . . . ?
C45B C46B C47B C48B 1.5(6) . . . . ?
C46B C47B C48B C43B 1.6(6) . . . . ?
C46B C47B C48B C61B -177.3(4) . . . . ?
C48B C43B C44B C45B 4.5(6) . . . . ?
C48B C43B C44B C63B -176.7(4) . . . . ?
C49B C14B C15B C16B -179.7(4) . . . . ?
C50B C16B C17B C18B -177.7(4) . . . . ?
C52B C20B C21B C22B 180.0(6) . . . . ?
C53B C22B C23B C24B -179.7(5) . . . . ?
C55B C32B C33B C34B -179.7(4) . . . . ?
C56B C34B C35B C36B -179.4(4) . . . . ?
C59B C28B C29B C30B 175.3(5) . . . . ?
C60B C26B C27B C28B 178.3(6) . . . . ?
C62B C46B C47B C48B -178.6(4) . . . . ?
C63B C44B C45B C46B 179.9(4) . . . . ?
C64B C38B C39B C40B 179.5(4) . . . . ?
C65B C40B C41B C42B -178.2(4) . . . . ?

_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_vc_pk_419_tb_0m
_database_code_depnum_ccdc_archive 'CCDC 2023662'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research, Hyderabad
India
;
_audit_update_record             
;
2020-09-20 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H76 N O7 Tb'
_chemical_formula_sum            'C66 H76 N O7 Tb'
_chemical_formula_weight         1154.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2338(3)
_cell_length_b                   13.8401(3)
_cell_length_c                   19.6751(5)
_cell_angle_alpha                94.6660(10)
_cell_angle_beta                 99.1700(10)
_cell_angle_gamma                106.0000(10)
_cell_volume                     3133.69(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0687 before and 0.0384 after correction. The Ratio of minimum to maximum transmission is 0.6684. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16171
_reflns_number_total             19073
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         19073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.5925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C10(H10), C15(H15), C17(H17), C21(H21), C23(H23),
 C27(H27), C29(H29), C33(H33), C35(H35), C39(H39), C41(H41), C45(H45), C47(H47)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.61808(2) 0.42134(2) 0.72623(2) 0.03459(3) Uani 1 1 d . . . . .
O1 O 0.70852(12) 0.57059(9) 0.68769(7) 0.0447(3) Uani 1 1 d . . . . .
O2 O 0.77398(13) 0.50236(10) 0.81207(7) 0.0492(3) Uani 1 1 d . . . . .
O3 O 0.66912(15) 0.33505(11) 0.63788(8) 0.0507(4) Uani 1 1 d . . . . .
O4 O 0.67876(14) 0.29234(10) 0.77302(7) 0.0470(3) Uani 1 1 d . . . . .
O5 O 0.45165(12) 0.31364(9) 0.74689(8) 0.0460(3) Uani 1 1 d . . . . .
O6 O 0.51971(13) 0.52290(10) 0.77393(8) 0.0492(3) Uani 1 1 d . . . . .
O7 O 0.48215(14) 0.42794(11) 0.62585(8) 0.0509(3) Uani 1 1 d . . . . .
N1 N 0.3848(2) 0.49925(17) 0.54833(11) 0.0651(6) Uani 1 1 d . . . . .
C1 C 0.78876(18) 0.64940(13) 0.71594(11) 0.0422(4) Uani 1 1 d . . . . .
C2 C 0.8619(2) 0.65908(16) 0.77906(13) 0.0597(6) Uani 1 1 d . . . . .
H2 H 0.919380 0.720434 0.793787 0.072 Uiso 1 1 calc R U . . .
C3 C 0.85565(18) 0.58341(15) 0.82213(11) 0.0454(4) Uani 1 1 d . . . . .
C4 C 0.6930(2) 0.21085(15) 0.74837(11) 0.0472(5) Uani 1 1 d . . . . .
C5 C 0.6890(2) 0.18366(17) 0.67794(12) 0.0587(6) Uani 1 1 d . . . . .
H5 H 0.693871 0.119329 0.664141 0.070 Uiso 1 1 calc R U . . .
C6 C 0.67822(19) 0.24619(15) 0.62703(11) 0.0458(4) Uani 1 1 d . . . . .
C7 C 0.36047(17) 0.32179(14) 0.76549(10) 0.0401(4) Uani 1 1 d . . . . .
C8 C 0.3384(2) 0.41332(16) 0.78234(13) 0.0521(5) Uani 1 1 d . . . . .
H8 H 0.265005 0.411161 0.790469 0.063 Uiso 1 1 calc R U . . .
C9 C 0.41998(19) 0.50844(15) 0.78780(11) 0.0439(4) Uani 1 1 d . . . . .
C10 C 0.4630(2) 0.50152(17) 0.60195(12) 0.0542(5) Uani 1 1 d . . . . .
H10 H 0.508559 0.565061 0.624182 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3657(4) 0.5904(3) 0.52352(19) 0.1160(15) Uani 1 1 d . . . . .
H11A H 0.290455 0.593951 0.529525 0.174 Uiso 1 1 calc R U . . .
H11B H 0.370122 0.588655 0.475175 0.174 Uiso 1 1 calc R U . . .
H11C H 0.423805 0.648951 0.549465 0.174 Uiso 1 1 calc R U . . .
C12 C 0.3122(4) 0.4028(3) 0.5106(2) 0.1218(16) Uani 1 1 d . . . . .
H12A H 0.347898 0.350754 0.521224 0.183 Uiso 1 1 calc R U . . .
H12B H 0.302699 0.406768 0.461664 0.183 Uiso 1 1 calc R U . . .
H12C H 0.237810 0.386884 0.524049 0.183 Uiso 1 1 calc R U . . .
C13 C 0.80646(18) 0.73812(13) 0.67494(11) 0.0446(5) Uani 1 1 d . . . . .
C14 C 0.7462(2) 0.80836(16) 0.68367(13) 0.0571(6) Uani 1 1 d . . . . .
C15 C 0.7661(3) 0.89011(17) 0.64547(16) 0.0682(7) Uani 1 1 d . . . . .
H15 H 0.727659 0.938627 0.651570 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8405(2) 0.90148(18) 0.59912(15) 0.0670(7) Uani 1 1 d . . . . .
C17 C 0.8973(2) 0.83041(19) 0.59133(14) 0.0629(6) Uani 1 1 d . . . . .
H17 H 0.947469 0.837231 0.559944 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8829(2) 0.74781(16) 0.62879(12) 0.0514(5) Uani 1 1 d . . . . .
C19 C 0.95507(19) 0.59566(16) 0.88145(11) 0.0505(5) Uani 1 1 d . . . . .
C20 C 1.0309(2) 0.5404(2) 0.87441(16) 0.0725(7) Uani 1 1 d . . . . .
C21 C 1.1254(3) 0.5527(3) 0.92787(19) 0.0878(10) Uani 1 1 d . . . . .
H21 H 1.177479 0.516053 0.922453 0.105 Uiso 1 1 calc R U . . .
C22 C 1.1438(3) 0.6165(3) 0.98765(15) 0.0808(9) Uani 1 1 d . . . . .
C23 C 1.0677(3) 0.6686(3) 0.99406(15) 0.0947(11) Uani 1 1 d . . . . .
H23 H 1.078987 0.712004 1.034890 0.114 Uiso 1 1 calc R U . . .
C24 C 0.9718(3) 0.6608(2) 0.94200(15) 0.0782(8) Uani 1 1 d . . . . .
C25 C 0.6752(2) 0.20716(16) 0.55293(12) 0.0528(6) Uani 1 1 d . . . . .
C26 C 0.5688(3) 0.1584(2) 0.51022(14) 0.0664(7) Uani 1 1 d . . . . .
C27 C 0.5676(4) 0.1234(2) 0.44173(16) 0.0907(10) Uani 1 1 d . . . . .
H27 H 0.496514 0.090470 0.413073 0.109 Uiso 1 1 calc R U . . .
C28 C 0.6642(5) 0.1349(3) 0.41492(18) 0.1014(14) Uani 1 1 d . . . . .
C29 C 0.7673(4) 0.1839(3) 0.4568(2) 0.0934(12) Uani 1 1 d . . . . .
H29 H 0.834505 0.192486 0.438665 0.112 Uiso 1 1 calc R U . . .
C30 C 0.7771(3) 0.2225(2) 0.52670(16) 0.0715(8) Uani 1 1 d . . . . .
C31 C 0.7155(3) 0.13996(17) 0.79935(12) 0.0577(6) Uani 1 1 d . . . . .
C32 C 0.6272(3) 0.0912(2) 0.83134(15) 0.0757(8) Uani 1 1 d . . . . .
C33 C 0.6506(4) 0.0280(3) 0.87994(18) 0.1052(14) Uani 1 1 d . . . . .
H33 H 0.590706 -0.007504 0.900207 0.126 Uiso 1 1 calc R U . . .
C34 C 0.7571(5) 0.0165(3) 0.89875(18) 0.1186(18) Uani 1 1 d . . . . .
C35 C 0.8426(5) 0.0656(3) 0.8670(2) 0.1161(15) Uani 1 1 d . . . . .
H35 H 0.916005 0.057937 0.879593 0.139 Uiso 1 1 calc R U . . .
C36 C 0.8249(3) 0.1280(3) 0.81569(18) 0.0890(10) Uani 1 1 d . . . . .
C37 C 0.27311(17) 0.22330(14) 0.77078(11) 0.0425(4) Uani 1 1 d . . . . .
C38 C 0.20978(19) 0.16006(17) 0.71042(12) 0.0526(5) Uani 1 1 d . . . . .
C39 C 0.1381(2) 0.06531(19) 0.71683(14) 0.0648(7) Uani 1 1 d . . . . .
H39 H 0.095379 0.022640 0.676800 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1280(2) 0.03236(17) 0.78054(14) 0.0608(6) Uani 1 1 d . . . . .
C41 C 0.1903(2) 0.09652(18) 0.83887(13) 0.0606(6) Uani 1 1 d . . . . .
H41 H 0.183922 0.075548 0.882165 0.073 Uiso 1 1 calc R U . . .
C42 C 0.2631(2) 0.19239(16) 0.83540(12) 0.0523(5) Uani 1 1 d . . . . .
C43 C 0.3902(2) 0.60019(16) 0.81591(12) 0.0517(5) Uani 1 1 d . . . . .
C44 C 0.3130(3) 0.6405(2) 0.77725(16) 0.0788(9) Uani 1 1 d . . . . .
C45 C 0.2885(4) 0.7247(3) 0.8082(2) 0.0950(12) Uani 1 1 d . . . . .
H45 H 0.236981 0.752321 0.782354 0.114 Uiso 1 1 calc R U . . .
C46 C 0.3372(4) 0.7679(2) 0.8748(2) 0.0886(11) Uani 1 1 d . . . . .
C47 C 0.4148(3) 0.7282(2) 0.91119(19) 0.0859(10) Uani 1 1 d . . . . .
H47 H 0.450577 0.758310 0.956180 0.103 Uiso 1 1 calc R U . . .
C48 C 0.4427(3) 0.6444(2) 0.88378(16) 0.0699(7) Uani 1 1 d . . . . .
C49 C 0.9498(3) 0.6731(2) 0.62059(18) 0.0767(8) Uani 1 1 d . . . . .
H49A H 1.017135 0.690560 0.656891 0.115 Uiso 1 1 calc R U . . .
H49B H 0.973272 0.674528 0.576295 0.115 Uiso 1 1 calc R U . . .
H49C H 0.901872 0.606215 0.623321 0.115 Uiso 1 1 calc R U . . .
C50 C 0.8592(3) 0.9915(2) 0.5589(2) 0.1003(12) Uani 1 1 d . . . . .
H50A H 0.901438 1.052156 0.589917 0.150 Uiso 1 1 calc R U . . .
H50B H 0.785603 0.997642 0.537554 0.150 Uiso 1 1 calc R U . . .
H50C H 0.902512 0.981811 0.523573 0.150 Uiso 1 1 calc R U . . .
C51 C 0.6637(3) 0.7990(2) 0.7336(2) 0.0896(10) Uani 1 1 d . . . . .
H51A H 0.652931 0.734812 0.750963 0.134 Uiso 1 1 calc R U . . .
H51B H 0.590477 0.803317 0.710068 0.134 Uiso 1 1 calc R U . . .
H51C H 0.694919 0.852772 0.771623 0.134 Uiso 1 1 calc R U . . .
C52 C 1.0148(4) 0.4694(4) 0.8083(3) 0.155(2) Uani 1 1 d . . . . .
H52A H 0.937467 0.423918 0.798317 0.233 Uiso 1 1 calc R U . . .
H52B H 1.069389 0.431135 0.814182 0.233 Uiso 1 1 calc R U . . .
H52C H 1.027201 0.508282 0.770476 0.233 Uiso 1 1 calc R U . . .
C53 C 1.2476(3) 0.6283(4) 1.04487(19) 0.1233(17) Uani 1 1 d . . . . .
H53A H 1.289145 0.582062 1.032396 0.185 Uiso 1 1 calc R U . . .
H53B H 1.221502 0.613666 1.087450 0.185 Uiso 1 1 calc R U . . .
H53C H 1.297622 0.696545 1.050933 0.185 Uiso 1 1 calc R U . . .
C54 C 0.8906(5) 0.7221(5) 0.9518(3) 0.168(3) Uani 1 1 d . . . . .
H54A H 0.859765 0.738409 0.907645 0.253 Uiso 1 1 calc R U . . .
H54B H 0.931603 0.783567 0.982314 0.253 Uiso 1 1 calc R U . . .
H54C H 0.828321 0.683662 0.971663 0.253 Uiso 1 1 calc R U . . .
C55 C 0.5093(4) 0.1056(3) 0.8168(2) 0.1088(13) Uani 1 1 d . . . . .
H55A H 0.513872 0.173689 0.834216 0.163 Uiso 1 1 calc R U . . .
H55B H 0.457896 0.058714 0.839264 0.163 Uiso 1 1 calc R U . . .
H55C H 0.480476 0.093547 0.767609 0.163 Uiso 1 1 calc R U . . .
C56 C 0.7781(7) -0.0506(5) 0.9542(3) 0.196(3) Uani 1 1 d . . . . .
H56A H 0.753588 -0.120148 0.933444 0.294 Uiso 1 1 calc R U . . .
H56B H 0.734883 -0.042522 0.989774 0.294 Uiso 1 1 calc R U . . .
H56C H 0.859185 -0.031248 0.974138 0.294 Uiso 1 1 calc R U . . .
C57 C 0.9223(4) 0.1796(4) 0.7808(3) 0.154(2) Uani 1 1 d . . . . .
H57A H 0.937244 0.130241 0.749183 0.231 Uiso 1 1 calc R U . . .
H57B H 0.990746 0.211038 0.815255 0.231 Uiso 1 1 calc R U . . .
H57C H 0.900829 0.230200 0.755609 0.231 Uiso 1 1 calc R U . . .
C58 C 0.8902(3) 0.2781(3) 0.5712(2) 0.1101(13) Uani 1 1 d . . . . .
H58A H 0.892819 0.347450 0.582967 0.165 Uiso 1 1 calc R U . . .
H58B H 0.951343 0.275451 0.546619 0.165 Uiso 1 1 calc R U . . .
H58C H 0.899921 0.247331 0.612912 0.165 Uiso 1 1 calc R U . . .
C59 C 0.6597(7) 0.0939(4) 0.3393(2) 0.171(3) Uani 1 1 d . . . . .
H59A H 0.631234 0.135970 0.308853 0.256 Uiso 1 1 calc R U . . .
H59B H 0.608967 0.025802 0.328896 0.256 Uiso 1 1 calc R U . . .
H59C H 0.736022 0.094386 0.333015 0.256 Uiso 1 1 calc R U . . .
C60 C 0.4574(3) 0.1456(3) 0.53643(19) 0.0898(9) Uani 1 1 d . . . . .
H60A H 0.455847 0.104373 0.573435 0.135 Uiso 1 1 calc R U . . .
H60B H 0.393161 0.113322 0.499274 0.135 Uiso 1 1 calc R U . . .
H60C H 0.452054 0.210853 0.553306 0.135 Uiso 1 1 calc R U . . .
C61 C 0.5247(4) 0.5998(3) 0.9270(2) 0.1197(16) Uani 1 1 d . . . . .
H61A H 0.498428 0.527231 0.916538 0.180 Uiso 1 1 calc R U . . .
H61B H 0.527221 0.618937 0.975323 0.180 Uiso 1 1 calc R U . . .
H61C H 0.600736 0.624793 0.916581 0.180 Uiso 1 1 calc R U . . .
C62 C 0.3048(5) 0.8571(3) 0.9088(3) 0.140(2) Uani 1 1 d . . . . .
H62A H 0.238418 0.831740 0.929543 0.209 Uiso 1 1 calc R U . . .
H62B H 0.286995 0.898355 0.874175 0.209 Uiso 1 1 calc R U . . .
H62C H 0.368679 0.897077 0.943899 0.209 Uiso 1 1 calc R U . . .
C63 C 0.2596(5) 0.5973(4) 0.70201(19) 0.1329(19) Uani 1 1 d . . . . .
H63A H 0.317633 0.614600 0.673824 0.199 Uiso 1 1 calc R U . . .
H63B H 0.197757 0.625052 0.686287 0.199 Uiso 1 1 calc R U . . .
H63C H 0.229818 0.524843 0.698362 0.199 Uiso 1 1 calc R U . . .
C64 C 0.2175(3) 0.1939(3) 0.63949(14) 0.0923(11) Uani 1 1 d . . . . .
H64A H 0.203980 0.258924 0.638919 0.138 Uiso 1 1 calc R U . . .
H64B H 0.160193 0.145370 0.604775 0.138 Uiso 1 1 calc R U . . .
H64C H 0.293172 0.198658 0.629863 0.138 Uiso 1 1 calc R U . . .
C65 C 0.0495(3) -0.0716(2) 0.7857(2) 0.0985(12) Uani 1 1 d . . . . .
H65A H 0.060972 -0.085101 0.832982 0.148 Uiso 1 1 calc R U . . .
H65B H 0.067429 -0.122015 0.756657 0.148 Uiso 1 1 calc R U . . .
H65C H -0.029817 -0.073498 0.770701 0.148 Uiso 1 1 calc R U . . .
C66 C 0.3309(3) 0.2580(2) 0.90197(14) 0.0881(11) Uani 1 1 d . . . . .
H66A H 0.410652 0.284038 0.898054 0.132 Uiso 1 1 calc R U . . .
H66B H 0.325506 0.218408 0.939810 0.132 Uiso 1 1 calc R U . . .
H66C H 0.299814 0.313472 0.910436 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.3082(12) . ?
Tb1 O2 2.2878(14) . ?
Tb1 O3 2.2929(14) . ?
Tb1 O4 2.3166(13) . ?
Tb1 O5 2.2852(13) . ?
Tb1 O6 2.3200(15) . ?
Tb1 O7 2.3959(14) . ?
O1 C1 1.265(2) . ?
O2 C3 1.256(2) . ?
O3 C6 1.269(2) . ?
O4 C4 1.259(2) . ?
O5 C7 1.258(2) . ?
O6 C9 1.258(3) . ?
O7 C10 1.219(2) . ?
N1 C10 1.298(3) . ?
N1 C11 1.454(3) . ?
N1 C12 1.448(4) . ?
C1 C2 1.384(3) . ?
C1 C13 1.508(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C3 C19 1.507(3) . ?
C4 C5 1.395(3) . ?
C4 C31 1.505(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C6 C25 1.504(3) . ?
C7 C8 1.391(3) . ?
C7 C37 1.506(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(3) . ?
C9 C43 1.502(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.388(3) . ?
C13 C18 1.392(3) . ?
C14 C15 1.396(3) . ?
C14 C51 1.505(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 C17 1.364(4) . ?
C16 C50 1.515(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(3) . ?
C18 C49 1.500(4) . ?
C19 C20 1.370(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.396(4) . ?
C20 C52 1.517(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(5) . ?
C22 C23 1.341(5) . ?
C22 C53 1.518(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(4) . ?
C24 C54 1.498(6) . ?
C25 C26 1.390(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.390(4) . ?
C26 C60 1.504(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(6) . ?
C28 C29 1.355(6) . ?
C28 C59 1.534(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.407(5) . ?
C30 C58 1.481(5) . ?
C31 C32 1.380(4) . ?
C31 C36 1.384(4) . ?
C32 C33 1.395(4) . ?
C32 C55 1.496(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.353(6) . ?
C34 C35 1.353(7) . ?
C34 C56 1.524(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.410(4) . ?
C36 C57 1.507(6) . ?
C37 C38 1.393(3) . ?
C37 C42 1.387(3) . ?
C38 C39 1.390(3) . ?
C38 C64 1.516(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(4) . ?
C40 C41 1.367(3) . ?
C40 C65 1.515(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(3) . ?
C42 C66 1.508(3) . ?
C43 C44 1.383(4) . ?
C43 C48 1.395(4) . ?
C44 C45 1.397(4) . ?
C44 C63 1.519(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.363(5) . ?
C46 C47 1.361(5) . ?
C46 C62 1.532(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(4) . ?
C48 C61 1.504(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 134.99(5) . . ?
O1 Tb1 O6 82.11(5) . . ?
O1 Tb1 O7 76.94(5) . . ?
O2 Tb1 O1 74.22(5) . . ?
O2 Tb1 O3 112.02(6) . . ?
O2 Tb1 O4 75.13(5) . . ?
O2 Tb1 O6 87.20(6) . . ?
O2 Tb1 O7 149.52(5) . . ?
O3 Tb1 O1 88.37(5) . . ?
O3 Tb1 O4 73.62(5) . . ?
O3 Tb1 O6 155.39(6) . . ?
O3 Tb1 O7 76.53(6) . . ?
O4 Tb1 O6 128.18(5) . . ?
O4 Tb1 O7 134.19(5) . . ?
O5 Tb1 O1 148.64(5) . . ?
O5 Tb1 O2 123.20(5) . . ?
O5 Tb1 O3 105.35(5) . . ?
O5 Tb1 O4 76.36(5) . . ?
O5 Tb1 O6 73.78(5) . . ?
O5 Tb1 O7 79.06(5) . . ?
O6 Tb1 O7 79.22(6) . . ?
C1 O1 Tb1 133.81(12) . . ?
C3 O2 Tb1 136.87(13) . . ?
C6 O3 Tb1 133.83(13) . . ?
C4 O4 Tb1 134.93(13) . . ?
C7 O5 Tb1 136.57(12) . . ?
C9 O6 Tb1 135.10(12) . . ?
C10 O7 Tb1 129.35(15) . . ?
C10 N1 C11 122.8(3) . . ?
C10 N1 C12 119.9(2) . . ?
C12 N1 C11 117.3(3) . . ?
O1 C1 C2 125.65(17) . . ?
O1 C1 C13 115.77(17) . . ?
C2 C1 C13 118.55(17) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.62(18) . . ?
C3 C2 H2 117.7 . . ?
O2 C3 C2 123.44(19) . . ?
O2 C3 C19 117.69(18) . . ?
C2 C3 C19 118.75(18) . . ?
O4 C4 C5 124.05(18) . . ?
O4 C4 C31 116.57(19) . . ?
C5 C4 C31 119.38(19) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 C4 124.44(19) . . ?
C6 C5 H5 117.8 . . ?
O3 C6 C5 124.9(2) . . ?
O3 C6 C25 116.27(17) . . ?
C5 C6 C25 118.86(18) . . ?
O5 C7 C8 124.70(17) . . ?
O5 C7 C37 115.35(17) . . ?
C8 C7 C37 119.93(18) . . ?
C7 C8 H8 118.0 . . ?
C7 C8 C9 124.0(2) . . ?
C9 C8 H8 118.0 . . ?
O6 C9 C8 124.75(18) . . ?
O6 C9 C43 116.82(18) . . ?
C8 C9 C43 118.3(2) . . ?
O7 C10 N1 126.0(2) . . ?
O7 C10 H10 117.0 . . ?
N1 C10 H10 117.0 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C1 119.6(2) . . ?
C14 C13 C18 121.18(19) . . ?
C18 C13 C1 119.26(19) . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C51 121.7(2) . . ?
C15 C14 C51 120.4(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C50 120.4(3) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C50 121.4(3) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 118.1(2) . . ?
C13 C18 C49 121.1(2) . . ?
C17 C18 C49 120.8(2) . . ?
C20 C19 C3 118.3(2) . . ?
C20 C19 C24 119.6(2) . . ?
C24 C19 C3 122.1(2) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C52 120.5(3) . . ?
C21 C20 C52 120.2(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C53 120.9(4) . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 C53 121.3(4) . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(3) . . ?
C24 C23 H23 118.5 . . ?
C19 C24 C23 118.2(3) . . ?
C19 C24 C54 121.2(3) . . ?
C23 C24 C54 120.5(3) . . ?
C26 C25 C6 119.0(2) . . ?
C26 C25 C30 120.3(2) . . ?
C30 C25 C6 120.7(3) . . ?
C25 C26 C27 118.2(3) . . ?
C25 C26 C60 121.2(2) . . ?
C27 C26 C60 120.5(3) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C59 121.7(5) . . ?
C29 C28 C59 120.3(5) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.9(3) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 C29 117.4(3) . . ?
C25 C30 C58 120.5(3) . . ?
C29 C30 C58 122.1(3) . . ?
C32 C31 C4 119.0(2) . . ?
C32 C31 C36 121.1(2) . . ?
C36 C31 C4 119.9(3) . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 C55 122.4(2) . . ?
C33 C32 C55 119.5(3) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C56 120.0(5) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 C56 121.8(5) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.7(4) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C35 117.3(4) . . ?
C31 C36 C57 122.0(3) . . ?
C35 C36 C57 120.7(4) . . ?
C38 C37 C7 119.56(19) . . ?
C42 C37 C7 119.79(17) . . ?
C42 C37 C38 120.44(19) . . ?
C37 C38 C64 121.0(2) . . ?
C39 C38 C37 118.3(2) . . ?
C39 C38 C64 120.7(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(2) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C65 121.0(2) . . ?
C41 C40 C39 118.1(2) . . ?
C41 C40 C65 121.0(3) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C41 118.9(2) . . ?
C37 C42 C66 122.1(2) . . ?
C41 C42 C66 118.9(2) . . ?
C44 C43 C9 122.4(2) . . ?
C44 C43 C48 120.0(2) . . ?
C48 C43 C9 117.6(2) . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 C63 120.9(3) . . ?
C45 C44 C63 120.6(3) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(3) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C62 121.7(4) . . ?
C47 C46 C45 117.8(3) . . ?
C47 C46 C62 120.5(4) . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.6(3) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 C61 120.5(2) . . ?
C47 C48 C43 118.6(3) . . ?
C47 C48 C61 120.9(3) . . ?
C18 C49 H49A 109.5 . . ?
C18 C49 H49B 109.5 . . ?
C18 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50A 109.5 . . ?
C16 C50 H50B 109.5 . . ?
C16 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C51 H51A 109.5 . . ?
C14 C51 H51B 109.5 . . ?
C14 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 H54A 109.5 . . ?
C24 C54 H54B 109.5 . . ?
C24 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C34 C56 H56A 109.5 . . ?
C34 C56 H56B 109.5 . . ?
C34 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
C36 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C30 C58 H58A 109.5 . . ?
C30 C58 H58B 109.5 . . ?
C30 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C59 H59A 109.5 . . ?
C28 C59 H59B 109.5 . . ?
C28 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C26 C60 H60A 109.5 . . ?
C26 C60 H60B 109.5 . . ?
C26 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 C63 H63A 109.5 . . ?
C44 C63 H63B 109.5 . . ?
C44 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C38 C64 H64A 109.5 . . ?
C38 C64 H64B 109.5 . . ?
C38 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C42 C66 H66A 109.5 . . ?
C42 C66 H66B 109.5 . . ?
C42 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
Tb1 O1 C1 C2 13.0(4) . . . . ?
Tb1 O1 C1 C13 -169.03(14) . . . . ?
Tb1 O2 C3 C2 9.0(4) . . . . ?
Tb1 O2 C3 C19 -167.09(16) . . . . ?
Tb1 O3 C6 C5 -19.1(4) . . . . ?
Tb1 O3 C6 C25 160.05(16) . . . . ?
Tb1 O4 C4 C5 9.9(4) . . . . ?
Tb1 O4 C4 C31 -169.98(16) . . . . ?
Tb1 O5 C7 C8 -2.4(3) . . . . ?
Tb1 O5 C7 C37 179.25(13) . . . . ?
Tb1 O6 C9 C8 6.7(3) . . . . ?
Tb1 O6 C9 C43 -176.81(14) . . . . ?
Tb1 O7 C10 N1 -177.55(19) . . . . ?
O1 C1 C2 C3 -1.9(4) . . . . ?
O1 C1 C13 C14 89.7(3) . . . . ?
O1 C1 C13 C18 -90.1(2) . . . . ?
O2 C3 C19 C20 72.8(3) . . . . ?
O2 C3 C19 C24 -107.4(3) . . . . ?
O3 C6 C25 C26 -87.6(3) . . . . ?
O3 C6 C25 C30 90.4(3) . . . . ?
O4 C4 C5 C6 5.5(4) . . . . ?
O4 C4 C31 C32 69.2(3) . . . . ?
O4 C4 C31 C36 -108.0(3) . . . . ?
O5 C7 C8 C9 -7.0(4) . . . . ?
O5 C7 C37 C38 -72.5(3) . . . . ?
O5 C7 C37 C42 102.2(2) . . . . ?
O6 C9 C43 C44 108.5(3) . . . . ?
O6 C9 C43 C48 -72.0(3) . . . . ?
C1 C2 C3 O2 -8.8(4) . . . . ?
C1 C2 C3 C19 167.2(2) . . . . ?
C1 C13 C14 C15 179.2(2) . . . . ?
C1 C13 C14 C51 0.4(4) . . . . ?
C1 C13 C18 C17 179.8(2) . . . . ?
C1 C13 C18 C49 -1.5(3) . . . . ?
C2 C1 C13 C14 -92.2(3) . . . . ?
C2 C1 C13 C18 88.1(3) . . . . ?
C2 C3 C19 C20 -103.4(3) . . . . ?
C2 C3 C19 C24 76.3(3) . . . . ?
C3 C19 C20 C21 178.2(3) . . . . ?
C3 C19 C20 C52 0.3(5) . . . . ?
C3 C19 C24 C23 -179.0(3) . . . . ?
C3 C19 C24 C54 0.5(5) . . . . ?
C4 C5 C6 O3 -1.0(4) . . . . ?
C4 C5 C6 C25 179.9(2) . . . . ?
C4 C31 C32 C33 -178.2(3) . . . . ?
C4 C31 C32 C55 0.4(4) . . . . ?
C4 C31 C36 C35 176.1(3) . . . . ?
C4 C31 C36 C57 -3.6(5) . . . . ?
C5 C4 C31 C32 -110.7(3) . . . . ?
C5 C4 C31 C36 72.1(3) . . . . ?
C5 C6 C25 C26 91.6(3) . . . . ?
C5 C6 C25 C30 -90.4(3) . . . . ?
C6 C25 C26 C27 179.5(2) . . . . ?
C6 C25 C26 C60 1.0(4) . . . . ?
C6 C25 C30 C29 -179.9(2) . . . . ?
C6 C25 C30 C58 -0.4(4) . . . . ?
C7 C8 C9 O6 4.8(4) . . . . ?
C7 C8 C9 C43 -171.7(2) . . . . ?
C7 C37 C38 C39 173.8(2) . . . . ?
C7 C37 C38 C64 -6.9(4) . . . . ?
C7 C37 C42 C41 -173.6(2) . . . . ?
C7 C37 C42 C66 4.7(4) . . . . ?
C8 C7 C37 C38 109.0(3) . . . . ?
C8 C7 C37 C42 -76.3(3) . . . . ?
C8 C9 C43 C44 -74.8(3) . . . . ?
C8 C9 C43 C48 104.7(3) . . . . ?
C9 C43 C44 C45 178.6(3) . . . . ?
C9 C43 C44 C63 -3.9(5) . . . . ?
C9 C43 C48 C47 -178.9(3) . . . . ?
C9 C43 C48 C61 -0.9(4) . . . . ?
C11 N1 C10 O7 178.9(3) . . . . ?
C12 N1 C10 O7 -1.0(5) . . . . ?
C13 C1 C2 C3 -179.9(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C13 C18 C49 178.7(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C50 180.0(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C16 C17 C18 C49 -178.0(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C18 C13 C14 C51 -179.8(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
C20 C19 C24 C54 -179.7(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C53 -179.9(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C22 C23 C24 C54 -179.2(5) . . . . ?
C24 C19 C20 C21 -1.5(4) . . . . ?
C24 C19 C20 C52 -179.4(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 -2.0(3) . . . . ?
C26 C25 C30 C58 177.5(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C26 C27 C28 C59 179.1(3) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C25 1.0(4) . . . . ?
C28 C29 C30 C58 -178.5(3) . . . . ?
C30 C25 C26 C27 1.6(4) . . . . ?
C30 C25 C26 C60 -176.9(3) . . . . ?
C31 C4 C5 C6 -174.6(2) . . . . ?
C31 C32 C33 C34 2.9(5) . . . . ?
C32 C31 C36 C35 -1.1(5) . . . . ?
C32 C31 C36 C57 179.2(4) . . . . ?
C32 C33 C34 C35 -2.4(6) . . . . ?
C32 C33 C34 C56 177.7(4) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 C31 1.6(6) . . . . ?
C34 C35 C36 C57 -178.8(5) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C36 C31 C32 C55 177.6(3) . . . . ?
C37 C7 C8 C9 171.3(2) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C38 C37 C42 C41 1.1(4) . . . . ?
C38 C37 C42 C66 179.4(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C38 C39 C40 C65 -179.7(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C40 C41 C42 C66 -178.8(3) . . . . ?
C42 C37 C38 C39 -0.8(4) . . . . ?
C42 C37 C38 C64 178.4(3) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
C44 C43 C48 C61 178.6(3) . . . . ?
C44 C45 C46 C47 1.8(6) . . . . ?
C44 C45 C46 C62 -177.1(4) . . . . ?
C45 C46 C47 C48 -2.1(5) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?
C46 C47 C48 C61 -177.1(4) . . . . ?
C48 C43 C44 C45 -0.9(5) . . . . ?
C48 C43 C44 C63 176.7(4) . . . . ?
C50 C16 C17 C18 178.9(3) . . . . ?
C51 C14 C15 C16 -179.8(3) . . . . ?
C52 C20 C21 C22 179.2(4) . . . . ?
C53 C22 C23 C24 179.1(3) . . . . ?
C55 C32 C33 C34 -175.8(4) . . . . ?
C56 C34 C35 C36 -180.0(4) . . . . ?
C59 C28 C29 C30 -179.5(3) . . . . ?
C60 C26 C27 C28 178.3(3) . . . . ?
C62 C46 C47 C48 176.8(3) . . . . ?
C63 C44 C45 C46 -177.9(4) . . . . ?
C64 C38 C39 C40 -179.4(3) . . . . ?
C65 C40 C41 C42 180.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
