# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_S-1_Eu
_database_code_depnum_ccdc_archive 'CCDC 1855778'
_audit_update_record             
;
2018-11-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H117 Eu2 N7 O22'
_chemical_formula_weight         2277.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8688(4)
_cell_length_b                   13.2752(4)
_cell_length_c                   15.8294(5)
_cell_angle_alpha                90.0380(10)
_cell_angle_beta                 102.5340(10)
_cell_angle_gamma                95.6850(10)
_cell_volume                     2626.11(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.40

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1170
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_max          0.366
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56397
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             21343
_reflns_number_gt                19246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.981

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.5656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8831 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21343
_refine_ls_number_parameters     1111
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.77446(3) 0.56966(3) 0.46412(2) 0.01819(9) Uani 1 1 d . . . . .
N1 N 0.9350(5) 0.6862(5) 0.5597(4) 0.0197(14) Uani 1 1 d . . . . .
Eu2 Eu 0.52312(3) 0.41914(3) 0.52761(2) 0.02080(10) Uani 1 1 d . . . . .
N2 N 0.9589(5) 0.5664(5) 0.4260(4) 0.0200(14) Uani 1 1 d . . . . .
O1 O 0.6981(4) 0.6686(5) 0.5540(4) 0.0224(14) Uani 1 1 d . . . . .
O2 O 0.5449(4) 0.5892(5) 0.5800(4) 0.0237(14) Uani 1 1 d . . . . .
O3 O 0.7108(4) 0.4551(5) 0.5735(4) 0.0243(14) Uani 1 1 d . . . . .
O4 O 0.8841(4) 0.4744(5) 0.5815(4) 0.0229(13) Uani 1 1 d . . . . .
O5 O 0.7472(5) 0.4000(5) 0.4073(4) 0.0265(14) Uani 1 1 d . . . . .
O6 O 0.5993(5) 0.3177(5) 0.4364(4) 0.0268(15) Uani 1 1 d . . . . .
O7 O 0.5867(4) 0.5344(4) 0.4140(4) 0.0201(13) Uani 1 1 d . . . . .
O8 O 0.4147(4) 0.5091(4) 0.4075(4) 0.0247(14) Uani 1 1 d . . . . .
O9 O 0.7755(5) 0.7317(5) 0.3916(4) 0.0361(15) Uani 1 1 d . . . . .
O10 O 0.7570(5) 0.5984(5) 0.3051(4) 0.0320(14) Uani 1 1 d . . . . .
O11 O 0.5198(5) 0.2636(5) 0.6171(4) 0.0374(15) Uani 1 1 d . U . . .
O12 O 0.5587(5) 0.4105(6) 0.6861(4) 0.0381(15) Uani 1 1 d . U . . .
O13 O 1.0687(4) 0.6881(5) 1.0811(3) 0.0529(14) Uani 1 1 d . . . . .
O14 O 1.4034(4) 0.3908(4) 0.9746(3) 0.0488(13) Uani 1 1 d . . . . .
O15 O 0.1559(5) 0.0178(5) 0.0331(4) 0.0734(19) Uani 1 1 d . . . . .
O16 O 0.1804(3) 1.0388(4) 0.4988(3) 0.0396(11) Uani 1 1 d . . . . .
O17 O 0.2840(5) 0.7138(6) -0.1334(4) 0.0677(19) Uani 1 1 d . . . . .
O18 O 1.0296(6) 0.3433(6) 1.1474(4) 0.079(2) Uani 1 1 d . . . . .
N3 N 0.3536(6) 0.3049(5) 0.4469(5) 0.0232(15) Uani 1 1 d . . . . .
N4 N 0.3470(5) 0.4303(6) 0.5814(5) 0.0245(15) Uani 1 1 d . . . . .
C1 C 0.6193(6) 0.6608(7) 0.5914(5) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.6211(6) 0.7430(6) 0.6588(5) 0.0279(19) Uani 1 1 d . . . . .
H2 H 0.653140 0.807697 0.638448 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5075(4) 0.7592(5) 0.6683(4) 0.0364(16) Uani 1 1 d . . . . .
H3A H 0.465701 0.779557 0.612689 0.055 Uiso 1 1 calc R U . . .
H3B H 0.511370 0.812291 0.712176 0.055 Uiso 1 1 calc R U . . .
H3C H 0.472979 0.695940 0.685953 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6940(5) 0.7169(6) 0.7427(4) 0.0365(18) Uani 1 1 d . . . . .
C5 C 0.7695(5) 0.7877(6) 0.7888(4) 0.0385(16) Uani 1 1 d . . . . .
H5 H 0.773347 0.855152 0.768914 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8444(5) 0.7631(6) 0.8674(5) 0.0400(19) Uani 1 1 d . . . . .
C7 C 0.8344(5) 0.6616(6) 0.8964(4) 0.0357(16) Uani 1 1 d . . . . .
C8 C 0.7530(5) 0.5901(5) 0.8498(4) 0.0366(15) Uani 1 1 d . . . . .
H8 H 0.745606 0.522892 0.869923 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6851(5) 0.6168(6) 0.7761(4) 0.0369(16) Uani 1 1 d . . . . .
H9 H 0.630622 0.567838 0.746233 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9228(6) 0.8339(6) 0.9129(5) 0.0462(18) Uani 1 1 d . . . . .
H10 H 0.927257 0.902270 0.895141 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9943(6) 0.8044(7) 0.9842(5) 0.052(2) Uani 1 1 d . . . . .
H11 H 1.048403 0.852861 1.015242 0.063 Uiso 1 1 calc R U . . .
C12 C 0.9886(5) 0.7056(7) 1.0114(4) 0.0449(18) Uani 1 1 d . . . . .
C13 C 0.9097(5) 0.6335(7) 0.9720(5) 0.0426(18) Uani 1 1 d . . . . .
H13 H 0.904659 0.566896 0.993671 0.051 Uiso 1 1 calc R U . . .
C14 C 1.0718(7) 0.5841(8) 1.1100(6) 0.061(3) Uani 1 1 d . . . . .
H14A H 1.075470 0.539640 1.061525 0.091 Uiso 1 1 calc R U . . .
H14B H 1.007045 0.562926 1.131168 0.091 Uiso 1 1 calc R U . . .
H14C H 1.134953 0.579769 1.156794 0.091 Uiso 1 1 calc R U . . .
C15 C 0.8057(7) 0.4345(7) 0.6071(6) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.8195(7) 0.3554(7) 0.6772(6) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.763056 0.361021 0.711084 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7974(6) 0.2520(5) 0.6312(5) 0.0347(15) Uani 1 1 d . . . . .
H17A H 0.726855 0.246834 0.591758 0.052 Uiso 1 1 calc R U . . .
H17B H 0.798910 0.198664 0.674084 0.052 Uiso 1 1 calc R U . . .
H17C H 0.852342 0.244017 0.598072 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9277(5) 0.3738(5) 0.7396(4) 0.0289(14) Uani 1 1 d . . . . .
C19 C 1.0030(5) 0.3069(5) 0.7502(4) 0.0298(13) Uani 1 1 d . . . . .
H19 H 0.987710 0.244619 0.718241 0.036 Uiso 1 1 calc R U . . .
C20 C 1.1035(5) 0.3282(5) 0.8080(4) 0.0299(13) Uani 1 1 d . . . . .
C21 C 1.1265(5) 0.4193(5) 0.8557(4) 0.0328(14) Uani 1 1 d . . . . .
C24 C 1.1852(6) 0.2620(6) 0.8167(5) 0.0467(18) Uani 1 1 d . . . . .
H24 H 1.172862 0.200642 0.783474 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9523(6) 0.4649(6) 0.7866(5) 0.0408(17) Uani 1 1 d . . . . .
H23 H 0.901085 0.512791 0.778859 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0470(6) 0.4870(6) 0.8430(4) 0.0440(18) Uani 1 1 d . . . . .
H22 H 1.060344 0.549498 0.874668 0.053 Uiso 1 1 calc R U . . .
C25 C 1.2818(6) 0.2860(6) 0.8729(5) 0.0461(18) Uani 1 1 d . . . . .
H25 H 1.335309 0.240413 0.878819 0.055 Uiso 1 1 calc R U . . .
C26 C 1.3028(5) 0.3761(6) 0.9212(4) 0.0380(16) Uani 1 1 d . . . . .
C28 C 1.4209(8) 0.4718(7) 1.0363(7) 0.081(3) Uani 1 1 d . . . . .
H28A H 1.423257 0.536413 1.006598 0.121 Uiso 1 1 calc R U . . .
H28B H 1.488973 0.467424 1.077656 0.121 Uiso 1 1 calc R U . . .
H28C H 1.362466 0.467349 1.067295 0.121 Uiso 1 1 calc R U . . .
C27 C 1.2271(6) 0.4433(7) 0.9138(5) 0.0395(18) Uani 1 1 d . . . . .
H27 H 1.241580 0.504836 0.946846 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6787(7) 0.3249(7) 0.4025(6) 0.026(2) Uani 1 1 d . . . . .
C30 C 0.6970(7) 0.2306(7) 0.3506(6) 0.032(2) Uani 1 1 d . . . . .
H30 H 0.757034 0.250830 0.321228 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7316(6) 0.1478(5) 0.4134(5) 0.0455(18) Uani 1 1 d . . . . .
H31A H 0.732839 0.085189 0.380954 0.068 Uiso 1 1 calc R U . . .
H31B H 0.680996 0.136298 0.451414 0.068 Uiso 1 1 calc R U . . .
H31C H 0.803276 0.168448 0.448330 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5984(6) 0.1991(5) 0.2815(5) 0.0384(5) Uani 1 1 d . . . . .
C33 C 0.5323(6) 0.1134(5) 0.2826(5) 0.0384(5) Uani 1 1 d . . . . .
H33 H 0.549567 0.068322 0.329010 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4394(6) 0.0883(5) 0.2185(4) 0.0384(5) Uani 1 1 d . . . . .
C35 C 0.4139(6) 0.1539(5) 0.1488(5) 0.0384(5) Uani 1 1 d . . . . .
C38 C 0.3682(6) 0.0002(5) 0.2207(5) 0.0384(5) Uani 1 1 d . . . . .
H38 H 0.384794 -0.045816 0.266521 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5746(6) 0.2645(6) 0.2120(5) 0.0384(5) Uani 1 1 d . . . . .
H37 H 0.619494 0.325489 0.210657 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4843(7) 0.2405(6) 0.1441(6) 0.0384(5) Uani 1 1 d . . . . .
H36 H 0.471293 0.282763 0.095366 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2767(6) -0.0202(5) 0.1590(4) 0.0384(5) Uani 1 1 d . . . . .
H39 H 0.229999 -0.079296 0.162593 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2511(6) 0.0456(5) 0.0902(4) 0.0384(5) Uani 1 1 d . . . . .
C43 C 0.4920(6) 0.5531(7) 0.3798(6) 0.0185(19) Uani 1 1 d . . . . .
C42 C 0.1366(8) 0.0698(8) -0.0460(7) 0.091(4) Uani 1 1 d . . . . .
H11A H 0.193293 0.060112 -0.076923 0.136 Uiso 1 1 calc R U . . .
H11B H 0.135979 0.142151 -0.034239 0.136 Uiso 1 1 calc R U . . .
H11C H 0.067265 0.042950 -0.081747 0.136 Uiso 1 1 calc R U . . .
C41 C 0.3178(6) 0.1322(5) 0.0837(5) 0.0384(5) Uani 1 1 d . . . . .
H41 H 0.300265 0.176516 0.036815 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4729(7) 0.6275(7) 0.3077(5) 0.026(2) Uani 1 1 d . . . . .
H44 H 0.542743 0.648664 0.291756 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3968(6) 0.5740(7) 0.2287(5) 0.0403(17) Uani 1 1 d . . . . .
H45A H 0.384205 0.621358 0.180981 0.061 Uiso 1 1 calc R U . . .
H45B H 0.328590 0.550546 0.243786 0.061 Uiso 1 1 calc R U . . .
H45C H 0.428926 0.515803 0.210871 0.061 Uiso 1 1 calc R U . . .
C46 C 0.4338(5) 0.7191(5) 0.3417(4) 0.0270(13) Uani 1 1 d . . . . .
C47 C 0.3302(4) 0.7427(4) 0.3191(4) 0.0261(12) Uani 1 1 d . . . . .
H47 H 0.281201 0.704610 0.274056 0.031 Uiso 1 1 calc R U . . .
C48 C 0.2946(4) 0.8224(4) 0.3612(4) 0.0252(12) Uani 1 1 d . . . . .
C49 C 0.3670(5) 0.8797(5) 0.4280(4) 0.0271(12) Uani 1 1 d . . . . .
C52 C 0.1872(5) 0.8459(5) 0.3404(4) 0.0321(14) Uani 1 1 d . . . . .
H52 H 0.137873 0.810699 0.293857 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5075(5) 0.7809(5) 0.4058(4) 0.0294(14) Uani 1 1 d . . . . .
H51 H 0.580387 0.767777 0.419873 0.035 Uiso 1 1 calc R U . . .
C50 C 0.4758(5) 0.8582(5) 0.4471(4) 0.0289(13) Uani 1 1 d . . . . .
H50 H 0.526889 0.898340 0.489367 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1536(5) 0.9187(5) 0.3863(4) 0.0353(15) Uani 1 1 d . . . . .
H53 H 0.081373 0.933792 0.371382 0.042 Uiso 1 1 calc R U . . .
C54 C 0.2256(5) 0.9713(5) 0.4556(4) 0.0327(14) Uani 1 1 d . . . . .
C56 C 0.2488(5) 1.0897(5) 0.5724(5) 0.0413(16) Uani 1 1 d . . . . .
H56A H 0.311025 1.125634 0.555291 0.062 Uiso 1 1 calc R U . . .
H56B H 0.272926 1.040139 0.616394 0.062 Uiso 1 1 calc R U . . .
H56C H 0.209699 1.138341 0.596304 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3308(5) 0.9545(5) 0.4757(4) 0.0303(13) Uani 1 1 d . . . . .
H55 H 0.379312 0.992428 0.521081 0.036 Uiso 1 1 calc R U . . .
C57 C 0.7738(8) 0.6921(8) 0.3181(6) 0.033(2) Uani 1 1 d . . . . .
C58 C 0.8004(6) 0.7604(7) 0.2464(5) 0.0433(18) Uani 1 1 d . . . . .
H58 H 0.824020 0.830072 0.271821 0.052 Uiso 1 1 calc R U . . .
C59 C 0.8928(5) 0.7231(7) 0.2129(5) 0.0484(19) Uani 1 1 d . . . . .
H59A H 0.871318 0.654949 0.187357 0.073 Uiso 1 1 calc R U . . .
H59B H 0.955033 0.721340 0.260977 0.073 Uiso 1 1 calc R U . . .
H59C H 0.911386 0.769144 0.168853 0.073 Uiso 1 1 calc R U . . .
C60 C 0.6974(6) 0.7654(7) 0.1779(5) 0.0526(7) Uani 1 1 d . . . . .
C61 C 0.6823(6) 0.7265(7) 0.0969(5) 0.0526(7) Uani 1 1 d . . . . .
H61 H 0.739478 0.698691 0.078990 0.063 Uiso 1 1 calc R U . . .
C62 C 0.5800(6) 0.7267(7) 0.0371(5) 0.0526(7) Uani 1 1 d . . . . .
C63 C 0.4959(6) 0.7682(7) 0.0643(5) 0.0526(7) Uani 1 1 d . . . . .
C66 C 0.5617(6) 0.6867(7) -0.0480(5) 0.0526(7) Uani 1 1 d . . . . .
H66 H 0.618737 0.660875 -0.067602 0.063 Uiso 1 1 calc R U . . .
C65 C 0.6143(6) 0.8119(7) 0.2024(5) 0.0526(7) Uani 1 1 d . . . . .
H65 H 0.626431 0.843691 0.258005 0.063 Uiso 1 1 calc R U . . .
C64 C 0.5176(6) 0.8119(7) 0.1478(5) 0.0526(7) Uani 1 1 d . . . . .
H64 H 0.462598 0.842425 0.166641 0.063 Uiso 1 1 calc R U . . .
C69 C 0.3938(6) 0.7676(7) 0.0067(5) 0.0526(7) Uani 1 1 d . . . . .
H69 H 0.337333 0.797295 0.024091 0.063 Uiso 1 1 calc R U . . .
C67 C 0.4634(6) 0.6844(7) -0.1028(5) 0.0526(7) Uani 1 1 d . . . . .
H67 H 0.452179 0.656617 -0.159770 0.063 Uiso 1 1 calc R U . . .
C68 C 0.3783(6) 0.7238(7) -0.0738(5) 0.0526(7) Uani 1 1 d . . . . .
C70 C 0.1934(7) 0.7490(9) -0.1082(6) 0.070(3) Uani 1 1 d . . . . .
H70A H 0.128898 0.730153 -0.153137 0.106 Uiso 1 1 calc R U . . .
H70B H 0.204281 0.822878 -0.100535 0.106 Uiso 1 1 calc R U . . .
H70C H 0.184878 0.718192 -0.053511 0.106 Uiso 1 1 calc R U . . .
C71 C 0.5312(8) 0.3197(9) 0.6851(7) 0.038(2) Uani 1 1 d . U . . .
C72 C 0.5080(8) 0.2742(8) 0.7704(6) 0.0607(7) Uani 1 1 d . . . . .
H72 H 0.464661 0.321745 0.793417 0.073 Uiso 1 1 calc R U . . .
C73 C 0.4433(7) 0.1759(7) 0.7558(5) 0.0607(7) Uani 1 1 d . . . . .
H73A H 0.374377 0.183947 0.716750 0.091 Uiso 1 1 calc R U . . .
H73B H 0.431091 0.150033 0.811153 0.091 Uiso 1 1 calc R U . . .
H73C H 0.481139 0.128016 0.729674 0.091 Uiso 1 1 calc R U . . .
C74 C 0.6129(7) 0.2719(8) 0.8381(6) 0.0607(7) Uani 1 1 d . . . . .
C75 C 0.6330(7) 0.3258(8) 0.9127(5) 0.0607(7) Uani 1 1 d . . . . .
H75 H 0.579764 0.364649 0.924978 0.073 Uiso 1 1 calc R U . . .
C79 C 0.6924(7) 0.2140(8) 0.8205(6) 0.0607(7) Uani 1 1 d . . . . .
H76 H 0.678371 0.173903 0.768754 0.073 Uiso 1 1 calc R U . . .
C78 C 0.7910(7) 0.2149(8) 0.8779(6) 0.0607(7) Uani 1 1 d . . . . .
H77 H 0.843442 0.175261 0.865135 0.073 Uiso 1 1 calc R U . . .
C77 C 0.8139(4) 0.2737(5) 0.9546(3) 0.0607(7) Uani 1 1 d G . . . .
C76 C 0.7339(3) 0.3261(5) 0.9748(3) 0.0607(7) Uani 1 1 d G . . . .
C80 C 0.7531(4) 0.3818(5) 1.0520(3) 0.0607(7) Uani 1 1 d G . . . .
H80 H 0.698421 0.417639 1.065896 0.073 Uiso 1 1 calc R U . . .
C81 C 0.8523(4) 0.3851(5) 1.1089(3) 0.0607(7) Uani 1 1 d G . . . .
H81 H 0.865371 0.423163 1.161702 0.073 Uiso 1 1 calc R U . . .
C82 C 0.9323(3) 0.3327(5) 1.0887(3) 0.0607(7) Uani 1 1 d G . . . .
C83 C 0.9131(4) 0.2770(5) 1.0115(3) 0.0607(7) Uani 1 1 d G . . . .
H83 H 0.967802 0.241215 0.997614 0.073 Uiso 1 1 calc R U . . .
C84 C 1.1185(10) 0.3018(10) 1.1290(8) 0.090(4) Uani 1 1 d . . . . .
H84A H 1.129482 0.324784 1.072498 0.135 Uiso 1 1 calc R U . . .
H84B H 1.105891 0.227721 1.127898 0.135 Uiso 1 1 calc R U . . .
H84C H 1.182184 0.323843 1.173798 0.135 Uiso 1 1 calc R U . . .
C96 C 0.9706(6) 0.5079(7) 0.3626(5) 0.0253(5) Uani 1 1 d . . . . .
H96 H 0.908673 0.470511 0.328879 0.030 Uiso 1 1 calc R U . . .
C85 C 0.9257(6) 0.7415(6) 0.6261(5) 0.0253(5) Uani 1 1 d . . . . .
H85 H 0.856462 0.742329 0.637819 0.030 Uiso 1 1 calc R U . . .
C95 C 1.0717(6) 0.4974(6) 0.3417(5) 0.0253(5) Uani 1 1 d . . . . .
H95 H 1.077056 0.453972 0.295394 0.030 Uiso 1 1 calc R U . . .
C86 C 1.0114(5) 0.7995(5) 0.6810(5) 0.0253(5) Uani 1 1 d . . . . .
H86 H 1.000266 0.838086 0.728215 0.030 Uiso 1 1 calc R U . . .
C94 C 1.1602(5) 0.5515(6) 0.3902(4) 0.0253(5) Uani 1 1 d . . . . .
H94 H 1.228513 0.545162 0.378292 0.030 Uiso 1 1 calc R U . . .
C87 C 1.1121(6) 0.7986(5) 0.6641(4) 0.0253(5) Uani 1 1 d . . . . .
H87 H 1.171782 0.837661 0.699227 0.030 Uiso 1 1 calc R U . . .
C93 C 1.1511(6) 0.6163(6) 0.4572(5) 0.0253(5) Uani 1 1 d . . . . .
C88 C 1.1254(6) 0.7401(6) 0.5951(5) 0.0253(5) Uani 1 1 d . . . . .
C89 C 1.0347(6) 0.6843(6) 0.5442(5) 0.0253(5) Uani 1 1 d . . . . .
C92 C 1.2405(5) 0.6746(6) 0.5114(5) 0.0253(5) Uani 1 1 d . . . . .
H92 H 1.310125 0.670877 0.501278 0.030 Uiso 1 1 calc R U . . .
C90 C 1.0483(6) 0.6206(6) 0.4746(5) 0.0253(5) Uani 1 1 d . . . . .
C8D C 0.4715(12) 0.0255(10) -0.0377(6) 0.100(4) Uani 1 1 d D . . . .
H8DA H 0.514324 0.091236 -0.033845 0.149 Uiso 1 1 calc R U . . .
H8DB H 0.500052 -0.014957 0.012224 0.149 Uiso 1 1 calc R U . . .
H8DC H 0.397059 0.035786 -0.037897 0.149 Uiso 1 1 calc R U . . .
C91 C 1.2283(5) 0.7340(5) 0.5759(4) 0.0253(5) Uani 1 1 d . . . . .
H91 H 1.289026 0.772980 0.609694 0.030 Uiso 1 1 calc R U . . .
C97 C 0.3552(5) 0.2430(6) 0.3812(5) 0.0300(17) Uani 1 1 d . . . . .
H97 H 0.422114 0.235176 0.367110 0.036 Uiso 1 1 calc R U . . .
C98 C 0.2623(6) 0.1883(5) 0.3315(5) 0.0377(18) Uani 1 1 d . . . . .
H98 H 0.266716 0.145863 0.284323 0.045 Uiso 1 1 calc R U . . .
C99 C 0.1661(5) 0.1975(5) 0.3524(5) 0.0354(17) Uani 1 1 d . . . . .
H99 H 0.102756 0.160640 0.320273 0.042 Uiso 1 1 calc R U . . .
C100 C 0.1614(5) 0.2608(5) 0.4205(4) 0.0258(15) Uani 1 1 d . . . . .
C9D C 0.5824(7) -0.0500(10) -0.1278(11) 0.111(5) Uani 1 1 d D . . . .
H9DA H 0.634783 0.007810 -0.105904 0.166 Uiso 1 1 calc R U . . .
H9DB H 0.580693 -0.062275 -0.189219 0.166 Uiso 1 1 calc R U . . .
H9DC H 0.602695 -0.110300 -0.095081 0.166 Uiso 1 1 calc R U . . .
C101 C 0.2568(5) 0.3146(5) 0.4660(4) 0.0191(14) Uani 1 1 d . . . . .
C102 C 0.2540(5) 0.3796(5) 0.5378(4) 0.0178(13) Uani 1 1 d . . . . .
C103 C 0.0618(4) 0.2725(5) 0.4467(4) 0.0241(13) Uani 1 1 d . . . . .
H103 H -0.002672 0.236073 0.416043 0.029 Uiso 1 1 calc R U . . .
C104 C 0.0595(4) 0.3340(5) 0.5137(4) 0.0246(14) Uani 1 1 d . . . . .
H104 H -0.006714 0.340930 0.529267 0.030 Uiso 1 1 calc R U . . .
C106 C 0.1576(5) 0.4539(4) 0.6327(4) 0.0217(13) Uani 1 1 d . . . . .
H106 H 0.092992 0.462962 0.650197 0.026 Uiso 1 1 calc R U . . .
C105 C 0.1557(5) 0.3895(5) 0.5620(4) 0.0223(14) Uani 1 1 d . . . . .
C107 C 0.2515(5) 0.5034(5) 0.6765(4) 0.0269(15) Uani 1 1 d . . . . .
H107 H 0.253581 0.545984 0.725233 0.032 Uiso 1 1 calc R U . . .
C108 C 0.3446(6) 0.4902(6) 0.6482(4) 0.0286(17) Uani 1 1 d . . . . .
H108 H 0.409893 0.525839 0.678142 0.034 Uiso 1 1 calc R U . . .
O1D O -0.2313(5) 0.9901(4) 0.6369(5) 0.0712(18) Uani 1 1 d D . . . .
N1D N -0.1087(5) 0.9819(4) 0.5552(4) 0.0454(15) Uani 1 1 d . . . . .
C1D C -0.2047(6) 0.9584(6) 0.5707(6) 0.052(2) Uani 1 1 d . . . . .
H1D H -0.255616 0.915801 0.530225 0.063 Uiso 1 1 calc R U . . .
O2D O 0.9220(5) 1.0750(7) 1.2872(4) 0.092(2) Uani 1 1 d D . . . .
N2D N 0.8428(7) 1.0385(6) 1.1450(5) 0.063(2) Uani 1 1 d D . . . .
C4D C 0.9270(11) 1.0408(16) 1.2141(6) 0.072(5) Uani 0.467(16) 1 d D . P A 1
H4D H 0.991348 1.015921 1.207007 0.087 Uiso 0.467(16) 1 calc R U P A 1
C5D C 0.7494(10) 1.0907(15) 1.1518(13) 0.072(5) Uani 0.467(16) 1 d D . P A 1
H5DA H 0.773454 1.156074 1.182034 0.109 Uiso 0.467(16) 1 calc R U P A 1
H5DB H 0.704964 1.049071 1.184219 0.109 Uiso 0.467(16) 1 calc R U P A 1
H5DC H 0.707396 1.101730 1.093660 0.109 Uiso 0.467(16) 1 calc R U P A 1
C6D C 0.8506(14) 0.9899(16) 1.0635(6) 0.072(5) Uani 0.467(16) 1 d D . P A 1
H6DA H 0.922183 0.967897 1.069247 0.109 Uiso 0.467(16) 1 calc R U P A 1
H6DB H 0.837735 1.038393 1.016583 0.109 Uiso 0.467(16) 1 calc R U P A 1
H6DC H 0.796911 0.931111 1.050176 0.109 Uiso 0.467(16) 1 calc R U P A 1
C4D' C 0.8440(19) 1.0748(16) 1.2275(13) 0.087(5) Uani 0.533(16) 1 d . . P A 2
H4D' H 0.781466 1.100495 1.237822 0.104 Uiso 0.533(16) 1 calc R U P A 2
C5D' C 0.947(2) 1.0103(19) 1.1393(15) 0.087(5) Uani 0.533(16) 1 d . . P A 2
H5DD H 0.955258 0.941563 1.160630 0.130 Uiso 0.533(16) 1 calc R U P A 2
H5DE H 1.003280 1.057752 1.174505 0.130 Uiso 0.533(16) 1 calc R U P A 2
H5DF H 0.954289 1.012521 1.078829 0.130 Uiso 0.533(16) 1 calc R U P A 2
C6D' C 0.750(2) 1.0304(19) 1.0858(14) 0.087(5) Uani 0.533(16) 1 d . . P A 2
H6DD H 0.736808 0.962121 1.059699 0.130 Uiso 0.533(16) 1 calc R U P A 2
H6DE H 0.754480 1.080255 1.040717 0.130 Uiso 0.533(16) 1 calc R U P A 2
H6DF H 0.691667 1.043029 1.113744 0.130 Uiso 0.533(16) 1 calc R U P A 2
C2D C -0.0277(7) 1.0492(6) 0.6104(7) 0.065(3) Uani 1 1 d . . . . .
H2DA H -0.020850 1.114767 0.582609 0.097 Uiso 1 1 calc R U . . .
H2DB H 0.040830 1.020026 0.620301 0.097 Uiso 1 1 calc R U . . .
H2DC H -0.047900 1.058713 0.665870 0.097 Uiso 1 1 calc R U . . .
O3D O 0.2981(6) -0.0333(5) -0.1781(5) 0.082(2) Uani 1 1 d . . . . .
N3D N 0.4759(7) -0.0281(7) -0.1179(7) 0.079(3) Uani 1 1 d D . . . .
C3D C -0.0800(6) 0.9444(6) 0.4794(6) 0.055(2) Uani 1 1 d . . . . .
H3DA H -0.136446 0.893480 0.449770 0.082 Uiso 1 1 calc R U . . .
H3DB H -0.012545 0.913636 0.496235 0.082 Uiso 1 1 calc R U . . .
H3DC H -0.071188 1.000454 0.440492 0.082 Uiso 1 1 calc R U . . .
C7D C 0.3893(10) -0.0494(9) -0.1815(10) 0.085(4) Uani 1 1 d . . . . .
H7D H 0.399237 -0.079361 -0.233345 0.128 Uiso 1 1 calc R U . . .
O1W O -0.4433(5) 1.0499(5) 0.6155(5) 0.0730(19) Uani 1 1 d D . . . .
H1W H -0.441(5) 1.1177(13) 0.620(4) 0.088 Uiso 1 1 d D U . . .
H2W H -0.375(2) 1.046(4) 0.614(5) 0.088 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.361(6) . ?
Eu1 O7 2.373(5) . ?
Eu1 O5 2.389(6) . ?
Eu1 O9 2.439(7) . ?
Eu1 O4 2.503(6) . ?
Eu1 O10 2.511(6) . ?
Eu1 O3 2.520(6) . ?
Eu1 N2 2.577(7) . ?
Eu1 N1 2.638(7) . ?
Eu1 C57 2.825(9) . ?
Eu1 C15 2.873(9) . ?
Eu1 Eu2 3.9494(3) . ?
N1 C85 1.314(10) . ?
N1 C89 1.360(10) . ?
Eu2 O3 2.366(6) . ?
Eu2 O2 2.374(6) . ?
Eu2 O6 2.394(6) . ?
Eu2 O12 2.456(7) . ?
Eu2 O8 2.484(6) . ?
Eu2 O11 2.507(7) . ?
Eu2 O7 2.577(6) . ?
Eu2 N4 2.606(7) . ?
Eu2 N3 2.613(7) . ?
Eu2 C71 2.808(11) . ?
Eu2 C43 2.923(9) . ?
N2 C96 1.312(11) . ?
N2 C90 1.372(11) . ?
O1 C1 1.276(10) . ?
O2 C1 1.264(10) . ?
O3 C15 1.279(11) . ?
O4 C15 1.239(10) . ?
O5 C29 1.255(10) . ?
O6 C29 1.248(11) . ?
O7 C43 1.269(10) . ?
O8 C43 1.265(10) . ?
O9 C57 1.270(11) . ?
O10 C57 1.251(10) . ?
O11 C71 1.282(12) . ?
O12 C71 1.222(12) . ?
O13 C12 1.373(8) . ?
O13 C14 1.457(12) . ?
O14 C26 1.379(8) . ?
O14 C28 1.420(10) . ?
O15 C40 1.372(9) . ?
O15 C42 1.416(12) . ?
O16 C54 1.372(8) . ?
O16 C56 1.424(8) . ?
O17 C68 1.361(10) . ?
O17 C70 1.431(11) . ?
O18 C82 1.383(7) . ?
O18 C84 1.401(14) . ?
N3 C97 1.329(9) . ?
N3 C101 1.361(9) . ?
N4 C108 1.329(10) . ?
N4 C102 1.357(9) . ?
C1 C2 1.521(11) . ?
C2 C4 1.512(11) . ?
C2 C3 1.537(9) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.367(9) . ?
C4 C9 1.434(11) . ?
C5 C6 1.457(10) . ?
C5 H5 0.9500 . ?
C6 C10 1.385(10) . ?
C6 C7 1.427(11) . ?
C7 C8 1.418(9) . ?
C7 C13 1.441(10) . ?
C8 C9 1.368(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.376(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(10) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(13) . ?
C16 C18 1.519(11) . ?
C16 C17 1.526(12) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.363(9) . ?
C18 C23 1.391(10) . ?
C19 C20 1.415(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(9) . ?
C20 C24 1.422(9) . ?
C21 C22 1.410(9) . ?
C21 C27 1.423(10) . ?
C24 C25 1.370(10) . ?
C24 H24 0.9500 . ?
C23 C22 1.351(10) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.391(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27 0.9500 . ?
C29 C30 1.562(12) . ?
C30 C32 1.509(11) . ?
C30 C31 1.516(11) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.354(9) . ?
C32 C37 1.402(10) . ?
C33 C34 1.402(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(10) . ?
C34 C38 1.419(9) . ?
C35 C36 1.404(10) . ?
C35 C41 1.431(10) . ?
C38 C39 1.361(9) . ?
C38 H38 0.9500 . ?
C37 C36 1.410(11) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C39 C40 1.401(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(10) . ?
C43 C44 1.504(13) . ?
C42 H11A 0.9800 . ?
C42 H11B 0.9800 . ?
C42 H11C 0.9800 . ?
C41 H41 0.9500 . ?
C44 C46 1.503(11) . ?
C44 C45 1.536(11) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.371(8) . ?
C46 C51 1.424(9) . ?
C47 C48 1.415(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(9) . ?
C48 C52 1.415(8) . ?
C49 C55 1.420(9) . ?
C49 C50 1.425(8) . ?
C52 C53 1.366(9) . ?
C52 H52 0.9500 . ?
C51 C50 1.358(9) . ?
C51 H51 0.9500 . ?
C50 H50 0.9500 . ?
C53 C54 1.406(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.362(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55 0.9500 . ?
C57 C58 1.529(11) . ?
C58 C60 1.527(10) . ?
C58 C59 1.527(10) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.349(11) . ?
C60 C65 1.409(11) . ?
C61 C62 1.446(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.407(10) . ?
C62 C66 1.409(11) . ?
C63 C64 1.404(11) . ?
C63 C69 1.426(11) . ?
C66 C67 1.367(11) . ?
C66 H66 0.9500 . ?
C65 C64 1.353(11) . ?
C65 H65 0.9500 . ?
C64 H64 0.9500 . ?
C69 C68 1.367(11) . ?
C69 H69 0.9500 . ?
C67 C68 1.419(10) . ?
C67 H67 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.554(14) . ?
C72 C73 1.467(13) . ?
C72 C74 1.534(13) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.341(13) . ?
C74 C79 1.413(13) . ?
C75 C76 1.449(9) . ?
C75 H75 0.9500 . ?
C79 C78 1.390(12) . ?
C79 H76 0.9500 . ?
C78 C77 1.402(10) . ?
C78 H77 0.9500 . ?
C77 C76 1.3900 . ?
C77 C83 1.3900 . ?
C76 C80 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C96 C95 1.430(11) . ?
C96 H96 0.9500 . ?
C85 C86 1.406(10) . ?
C85 H85 0.9500 . ?
C95 C94 1.365(9) . ?
C95 H95 0.9500 . ?
C86 C87 1.381(9) . ?
C86 H86 0.9500 . ?
C94 C93 1.396(10) . ?
C94 H94 0.9500 . ?
C87 C88 1.390(10) . ?
C87 H87 0.9500 . ?
C93 C90 1.416(11) . ?
C93 C92 1.433(10) . ?
C88 C89 1.407(11) . ?
C88 C91 1.431(9) . ?
C89 C90 1.439(11) . ?
C92 C91 1.335(10) . ?
C92 H92 0.9500 . ?
C8D N3D 1.4693(15) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C91 H91 0.9500 . ?
C97 C98 1.412(10) . ?
C97 H97 0.9500 . ?
C98 C99 1.366(9) . ?
C98 H98 0.9500 . ?
C99 C100 1.382(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.406(9) . ?
C100 C103 1.452(8) . ?
C9D N3D 1.4695(15) . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C101 C102 1.436(8) . ?
C102 C105 1.417(9) . ?
C103 C104 1.346(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.438(8) . ?
C104 H104 0.9500 . ?
C106 C107 1.360(9) . ?
C106 C105 1.402(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.394(9) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
O1D C1D 1.257(10) . ?
N1D C1D 1.319(9) . ?
N1D C3D 1.432(10) . ?
N1D C2D 1.438(10) . ?
C1D H1D 0.9500 . ?
O2D C4D' 1.22(2) . ?
O2D C4D 1.2603(15) . ?
N2D C6D' 1.34(2) . ?
N2D C4D 1.360(9) . ?
N2D C4D' 1.39(2) . ?
N2D C5D' 1.45(3) . ?
N2D C5D 1.4691(15) . ?
N2D C6D 1.4696(15) . ?
C4D H4D 0.9500 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C4D' H4D' 0.9500 . ?
C5D' H5DD 0.9800 . ?
C5D' H5DE 0.9800 . ?
C5D' H5DF 0.9800 . ?
C6D' H6DD 0.9800 . ?
C6D' H6DE 0.9800 . ?
C6D' H6DF 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
O3D C7D 1.227(13) . ?
N3D C7D 1.337(14) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C7D H7D 0.9500 . ?
O1W H1W 0.899(15) . ?
O1W H2W 0.898(14) . ?

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 Eu1 O7 74.69(19) . . ?
O1 Eu1 O5 137.3(2) . . ?
O7 Eu1 O5 74.4(2) . . ?
O1 Eu1 O9 78.6(2) . . ?
O7 Eu1 O9 92.1(2) . . ?
O5 Eu1 O9 131.0(2) . . ?
O1 Eu1 O4 97.31(19) . . ?
O7 Eu1 O4 123.9(2) . . ?
O5 Eu1 O4 76.8(2) . . ?
O9 Eu1 O4 141.7(2) . . ?
O1 Eu1 O10 123.3(2) . . ?
O7 Eu1 O10 79.51(19) . . ?
O5 Eu1 O10 78.4(2) . . ?
O9 Eu1 O10 52.7(2) . . ?
O4 Eu1 O10 138.4(2) . . ?
O1 Eu1 O3 71.9(2) . . ?
O7 Eu1 O3 73.66(17) . . ?
O5 Eu1 O3 71.7(2) . . ?
O9 Eu1 O3 149.7(2) . . ?
O4 Eu1 O3 51.85(18) . . ?
O10 Eu1 O3 144.0(2) . . ?
O1 Eu1 N2 136.6(2) . . ?
O7 Eu1 N2 145.6(2) . . ?
O5 Eu1 N2 83.0(2) . . ?
O9 Eu1 N2 83.4(2) . . ?
O4 Eu1 N2 73.7(2) . . ?
O10 Eu1 N2 70.7(2) . . ?
O3 Eu1 N2 123.3(2) . . ?
O1 Eu1 N1 74.0(2) . . ?
O7 Eu1 N1 147.8(2) . . ?
O5 Eu1 N1 136.0(2) . . ?
O9 Eu1 N1 74.8(2) . . ?
O4 Eu1 N1 67.6(2) . . ?
O10 Eu1 N1 112.4(2) . . ?
O3 Eu1 N1 103.0(2) . . ?
N2 Eu1 N1 63.2(2) . . ?
O1 Eu1 C57 102.8(3) . . ?
O7 Eu1 C57 87.7(2) . . ?
O5 Eu1 C57 104.6(3) . . ?
O9 Eu1 C57 26.6(2) . . ?
O4 Eu1 C57 146.3(2) . . ?
O10 Eu1 C57 26.3(2) . . ?
O3 Eu1 C57 161.3(2) . . ?
N2 Eu1 C57 73.1(3) . . ?
N1 Eu1 C57 92.2(2) . . ?
O1 Eu1 C15 84.9(2) . . ?
O7 Eu1 C15 99.1(2) . . ?
O5 Eu1 C15 71.8(2) . . ?
O9 Eu1 C15 156.9(2) . . ?
O4 Eu1 C15 25.5(2) . . ?
O10 Eu1 C15 149.2(2) . . ?
O3 Eu1 C15 26.4(2) . . ?
N2 Eu1 C15 97.9(2) . . ?
N1 Eu1 C15 85.2(2) . . ?
C57 Eu1 C15 170.9(3) . . ?
O1 Eu1 Eu2 68.44(14) . . ?
O7 Eu1 Eu2 38.90(14) . . ?
O5 Eu1 Eu2 68.96(14) . . ?
O9 Eu1 Eu2 125.65(14) . . ?
O4 Eu1 Eu2 85.92(13) . . ?
O10 Eu1 Eu2 115.11(14) . . ?
O3 Eu1 Eu2 34.77(13) . . ?
N2 Eu1 Eu2 148.56(16) . . ?
N1 Eu1 Eu2 130.27(15) . . ?
C57 Eu1 Eu2 126.58(19) . . ?
C15 Eu1 Eu2 60.61(19) . . ?
C85 N1 C89 117.3(7) . . ?
C85 N1 Eu1 123.5(5) . . ?
C89 N1 Eu1 119.0(5) . . ?
O3 Eu2 O2 76.3(2) . . ?
O3 Eu2 O6 74.1(2) . . ?
O2 Eu2 O6 138.1(2) . . ?
O3 Eu2 O12 75.1(2) . . ?
O2 Eu2 O12 73.9(2) . . ?
O6 Eu2 O12 124.6(2) . . ?
O3 Eu2 O8 122.8(2) . . ?
O2 Eu2 O8 76.5(2) . . ?
O6 Eu2 O8 95.4(2) . . ?
O12 Eu2 O8 140.0(2) . . ?
O3 Eu2 O11 92.9(2) . . ?
O2 Eu2 O11 126.2(2) . . ?
O6 Eu2 O11 84.5(2) . . ?
O12 Eu2 O11 52.5(2) . . ?
O8 Eu2 O11 143.0(2) . . ?
O3 Eu2 O7 72.74(17) . . ?
O2 Eu2 O7 71.59(19) . . ?
O6 Eu2 O7 71.7(2) . . ?
O12 Eu2 O7 137.2(2) . . ?
O8 Eu2 O7 51.11(18) . . ?
O11 Eu2 O7 154.72(19) . . ?
O3 Eu2 N4 141.2(2) . . ?
O2 Eu2 N4 78.2(2) . . ?
O6 Eu2 N4 141.1(2) . . ?
O12 Eu2 N4 69.9(2) . . ?
O8 Eu2 N4 78.2(2) . . ?
O11 Eu2 N4 79.0(2) . . ?
O7 Eu2 N4 125.1(2) . . ?
O3 Eu2 N3 151.7(2) . . ?
O2 Eu2 N3 131.3(2) . . ?
O6 Eu2 N3 79.0(2) . . ?
O12 Eu2 N3 114.6(2) . . ?
O8 Eu2 N3 68.1(2) . . ?
O11 Eu2 N3 75.7(2) . . ?
O7 Eu2 N3 107.1(2) . . ?
N4 Eu2 N3 62.9(2) . . ?
O3 Eu2 C71 86.4(2) . . ?
O2 Eu2 C71 99.0(3) . . ?
O6 Eu2 C71 108.0(3) . . ?
O12 Eu2 C71 25.7(3) . . ?
O8 Eu2 C71 147.2(2) . . ?
O11 Eu2 C71 27.2(3) . . ?
O7 Eu2 C71 158.5(2) . . ?
N4 Eu2 C71 69.2(3) . . ?
N3 Eu2 C71 93.7(3) . . ?
O3 Eu2 C43 97.7(2) . . ?
O2 Eu2 C43 71.3(2) . . ?
O6 Eu2 C43 83.9(2) . . ?
O12 Eu2 C43 145.2(2) . . ?
O8 Eu2 C43 25.43(19) . . ?
O11 Eu2 C43 161.5(2) . . ?
O7 Eu2 C43 25.72(19) . . ?
N4 Eu2 C43 101.3(2) . . ?
N3 Eu2 C43 88.0(2) . . ?
C71 Eu2 C43 168.1(2) . . ?
O3 Eu2 Eu1 37.41(15) . . ?
O2 Eu2 Eu1 69.48(14) . . ?
O6 Eu2 Eu1 68.94(14) . . ?
O12 Eu2 Eu1 107.94(15) . . ?
O8 Eu2 Eu1 85.84(13) . . ?
O11 Eu2 Eu1 127.48(15) . . ?
O7 Eu2 Eu1 35.33(12) . . ?
N4 Eu2 Eu1 146.53(16) . . ?
N3 Eu2 Eu1 136.33(15) . . ?
C71 Eu2 Eu1 123.6(2) . . ?
C43 Eu2 Eu1 60.51(15) . . ?
C96 N2 C90 118.3(7) . . ?
C96 N2 Eu1 120.5(5) . . ?
C90 N2 Eu1 121.1(5) . . ?
C1 O1 Eu1 138.7(6) . . ?
C1 O2 Eu2 135.5(5) . . ?
C15 O3 Eu2 155.0(6) . . ?
C15 O3 Eu1 92.4(5) . . ?
Eu2 O3 Eu1 107.8(2) . . ?
C15 O4 Eu1 94.2(5) . . ?
C29 O5 Eu1 137.6(6) . . ?
C29 O6 Eu2 137.6(6) . . ?
C43 O7 Eu1 156.6(6) . . ?
C43 O7 Eu2 92.6(5) . . ?
Eu1 O7 Eu2 105.8(2) . . ?
C43 O8 Eu2 97.1(5) . . ?
C57 O9 Eu1 93.9(6) . . ?
C57 O10 Eu1 91.0(5) . . ?
C71 O11 Eu2 89.6(6) . . ?
C71 O12 Eu2 93.5(6) . . ?
C12 O13 C14 116.7(6) . . ?
C26 O14 C28 116.2(6) . . ?
C40 O15 C42 116.7(7) . . ?
C54 O16 C56 116.3(5) . . ?
C68 O17 C70 117.0(7) . . ?
C82 O18 C84 120.6(8) . . ?
C97 N3 C101 117.3(7) . . ?
C97 N3 Eu2 122.5(5) . . ?
C101 N3 Eu2 119.9(5) . . ?
C108 N4 C102 118.6(7) . . ?
C108 N4 Eu2 121.1(5) . . ?
C102 N4 Eu2 120.1(5) . . ?
O2 C1 O1 125.7(8) . . ?
O2 C1 C2 118.7(7) . . ?
O1 C1 C2 115.6(7) . . ?
C4 C2 C1 108.7(7) . . ?
C4 C2 C3 113.5(6) . . ?
C1 C2 C3 111.5(6) . . ?
C4 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.3(7) . . ?
C5 C4 C2 121.3(8) . . ?
C9 C4 C2 120.5(6) . . ?
C4 C5 C6 122.3(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C10 C6 C7 120.4(7) . . ?
C10 C6 C5 122.4(8) . . ?
C7 C6 C5 117.2(6) . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 C13 121.4(7) . . ?
C6 C7 C13 118.8(6) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 121.6(6) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
C11 C10 C6 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
C6 C10 H10 120.3 . . ?
C10 C11 C12 121.2(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 O13 124.2(8) . . ?
C13 C12 C11 122.2(7) . . ?
O13 C12 C11 113.6(7) . . ?
C12 C13 C7 118.0(8) . . ?
C12 C13 H13 121.0 . . ?
C7 C13 H13 121.0 . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 121.5(8) . . ?
O4 C15 C16 120.5(8) . . ?
O3 C15 C16 118.0(8) . . ?
O4 C15 Eu1 60.3(5) . . ?
O3 C15 Eu1 61.2(5) . . ?
C16 C15 Eu1 175.1(6) . . ?
C18 C16 C15 111.6(7) . . ?
C18 C16 C17 114.8(7) . . ?
C15 C16 C17 106.8(7) . . ?
C18 C16 H16 107.8 . . ?
C15 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.2(6) . . ?
C19 C18 C16 123.4(7) . . ?
C23 C18 C16 118.4(7) . . ?
C18 C19 C20 121.3(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 C24 117.9(6) . . ?
C19 C20 C24 122.3(6) . . ?
C20 C21 C22 117.5(6) . . ?
C20 C21 C27 121.1(6) . . ?
C22 C21 C27 121.4(7) . . ?
C25 C24 C20 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C20 C24 H24 119.8 . . ?
C22 C23 C18 121.9(6) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 O14 124.5(7) . . ?
C27 C26 C25 120.7(6) . . ?
O14 C26 C25 114.8(6) . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 C21 118.9(7) . . ?
C26 C27 H27 120.6 . . ?
C21 C27 H27 120.6 . . ?
O6 C29 O5 126.5(9) . . ?
O6 C29 C30 117.4(8) . . ?
O5 C29 C30 116.1(8) . . ?
C32 C30 C31 114.1(7) . . ?
C32 C30 C29 109.9(7) . . ?
C31 C30 C29 109.1(7) . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C29 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.7(7) . . ?
C33 C32 C30 124.6(7) . . ?
C37 C32 C30 116.7(7) . . ?
C32 C33 C34 122.9(7) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 C38 123.1(6) . . ?
C35 C34 C38 117.9(6) . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 C41 120.7(7) . . ?
C34 C35 C41 120.4(6) . . ?
C39 C38 C34 121.6(7) . . ?
C39 C38 H38 119.2 . . ?
C34 C38 H38 119.2 . . ?
C32 C37 C36 120.4(7) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C35 C36 C37 119.9(8) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
O15 C40 C41 124.4(7) . . ?
O15 C40 C39 114.8(6) . . ?
C41 C40 C39 120.8(6) . . ?
O8 C43 O7 119.1(8) . . ?
O8 C43 C44 120.8(7) . . ?
O7 C43 C44 120.1(8) . . ?
O8 C43 Eu2 57.5(4) . . ?
O7 C43 Eu2 61.7(5) . . ?
C44 C43 Eu2 175.7(6) . . ?
O15 C42 H11A 109.5 . . ?
O15 C42 H11B 109.5 . . ?
H11A C42 H11B 109.5 . . ?
O15 C42 H11C 109.5 . . ?
H11A C42 H11C 109.5 . . ?
H11B C42 H11C 109.5 . . ?
C40 C41 C35 118.9(7) . . ?
C40 C41 H41 120.5 . . ?
C35 C41 H41 120.5 . . ?
C46 C44 C43 107.9(6) . . ?
C46 C44 C45 115.2(7) . . ?
C43 C44 C45 108.6(7) . . ?
C46 C44 H44 108.3 . . ?
C43 C44 H44 108.3 . . ?
C45 C44 H44 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 118.2(6) . . ?
C47 C46 C44 124.0(6) . . ?
C51 C46 C44 117.6(6) . . ?
C46 C47 C48 121.6(6) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 C52 118.0(5) . . ?
C47 C48 C52 122.4(6) . . ?
C48 C49 C55 120.4(5) . . ?
C48 C49 C50 118.0(5) . . ?
C55 C49 C50 121.6(6) . . ?
C53 C52 C48 120.9(6) . . ?
C53 C52 H52 119.5 . . ?
C48 C52 H52 119.5 . . ?
C50 C51 C46 121.5(5) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C53 C54 120.3(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 O16 124.7(6) . . ?
C55 C54 C53 121.0(6) . . ?
O16 C54 C53 114.4(5) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 C49 119.3(6) . . ?
C54 C55 H55 120.4 . . ?
C49 C55 H55 120.4 . . ?
O10 C57 O9 121.3(8) . . ?
O10 C57 C58 119.6(9) . . ?
O9 C57 C58 118.9(9) . . ?
O10 C57 Eu1 62.7(5) . . ?
O9 C57 Eu1 59.5(5) . . ?
C58 C57 Eu1 167.3(6) . . ?
C60 C58 C59 114.9(6) . . ?
C60 C58 C57 107.7(6) . . ?
C59 C58 C57 110.1(7) . . ?
C60 C58 H58 108.0 . . ?
C59 C58 H58 108.0 . . ?
C57 C58 H58 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 119.4(8) . . ?
C61 C60 C58 123.3(7) . . ?
C65 C60 C58 117.2(7) . . ?
C60 C61 C62 120.7(7) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C66 118.8(7) . . ?
C63 C62 C61 119.2(7) . . ?
C66 C62 C61 122.0(7) . . ?
C64 C63 C62 117.7(7) . . ?
C64 C63 C69 122.3(7) . . ?
C62 C63 C69 120.0(8) . . ?
C67 C66 C62 121.3(7) . . ?
C67 C66 H66 119.3 . . ?
C62 C66 H66 119.3 . . ?
C64 C65 C60 120.7(8) . . ?
C64 C65 H65 119.6 . . ?
C60 C65 H65 119.6 . . ?
C65 C64 C63 122.2(7) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C68 C69 C63 119.1(7) . . ?
C68 C69 H69 120.4 . . ?
C63 C69 H69 120.4 . . ?
C66 C67 C68 119.4(8) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
O17 C68 C69 125.2(7) . . ?
O17 C68 C67 113.6(7) . . ?
C69 C68 C67 121.3(7) . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O12 C71 O11 122.4(10) . . ?
O12 C71 C72 116.9(9) . . ?
O11 C71 C72 120.7(10) . . ?
O12 C71 Eu2 60.8(6) . . ?
O11 C71 Eu2 63.2(5) . . ?
C72 C71 Eu2 165.8(7) . . ?
C73 C72 C74 113.5(8) . . ?
C73 C72 C71 112.3(8) . . ?
C74 C72 C71 110.1(8) . . ?
C73 C72 H72 106.8 . . ?
C74 C72 H72 106.8 . . ?
C71 C72 H72 106.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 118.8(9) . . ?
C75 C74 C72 122.0(9) . . ?
C79 C74 C72 119.1(9) . . ?
C74 C75 C76 121.7(9) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C78 C79 C74 120.8(9) . . ?
C78 C79 H76 119.6 . . ?
C74 C79 H76 119.6 . . ?
C79 C78 C77 120.7(9) . . ?
C79 C78 H77 119.6 . . ?
C77 C78 H77 119.6 . . ?
C76 C77 C83 120.0 . . ?
C76 C77 C78 118.8(5) . . ?
C83 C77 C78 121.2(5) . . ?
C80 C76 C77 120.0 . . ?
C80 C76 C75 120.9(5) . . ?
C77 C76 C75 119.0(5) . . ?
C76 C80 C81 120.0 . . ?
C76 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
O18 C82 C81 116.1(5) . . ?
O18 C82 C83 123.8(5) . . ?
C81 C82 C83 120.0 . . ?
C82 C83 C77 120.0 . . ?
C82 C83 H83 120.0 . . ?
C77 C83 H83 120.0 . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N2 C96 C95 123.4(7) . . ?
N2 C96 H96 118.3 . . ?
C95 C96 H96 118.3 . . ?
N1 C85 C86 124.5(7) . . ?
N1 C85 H85 117.8 . . ?
C86 C85 H85 117.8 . . ?
C94 C95 C96 118.0(7) . . ?
C94 C95 H95 121.0 . . ?
C96 C95 H95 121.0 . . ?
C87 C86 C85 118.0(7) . . ?
C87 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
C95 C94 C93 120.5(7) . . ?
C95 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
C86 C87 C88 119.3(7) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C94 C93 C90 117.8(7) . . ?
C94 C93 C92 123.7(7) . . ?
C90 C93 C92 118.5(7) . . ?
C87 C88 C89 118.4(7) . . ?
C87 C88 C91 121.8(7) . . ?
C89 C88 C91 119.8(7) . . ?
N1 C89 C88 122.5(7) . . ?
N1 C89 C90 118.7(7) . . ?
C88 C89 C90 118.7(7) . . ?
C91 C92 C93 121.6(7) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
N2 C90 C93 122.0(7) . . ?
N2 C90 C89 117.9(7) . . ?
C93 C90 C89 120.1(7) . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C92 C91 C88 121.2(7) . . ?
C92 C91 H91 119.4 . . ?
C88 C91 H91 119.4 . . ?
N3 C97 C98 123.1(6) . . ?
N3 C97 H97 118.4 . . ?
C98 C97 H97 118.4 . . ?
C99 C98 C97 118.9(6) . . ?
C99 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
C98 C99 C100 119.5(6) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C99 C100 C101 118.5(5) . . ?
C99 C100 C103 122.1(6) . . ?
C101 C100 C103 119.5(5) . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N3 C101 C100 122.6(6) . . ?
N3 C101 C102 118.0(6) . . ?
C100 C101 C102 119.3(5) . . ?
N4 C102 C105 121.4(6) . . ?
N4 C102 C101 118.5(6) . . ?
C105 C102 C101 120.0(6) . . ?
C104 C103 C100 120.9(5) . . ?
C104 C103 H103 119.5 . . ?
C100 C103 H103 119.5 . . ?
C103 C104 C105 121.1(5) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C107 C106 C105 120.4(6) . . ?
C107 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C106 C105 C102 117.6(5) . . ?
C106 C105 C104 123.2(6) . . ?
C102 C105 C104 119.2(5) . . ?
C106 C107 C108 118.4(6) . . ?
C106 C107 H107 120.8 . . ?
C108 C107 H107 120.8 . . ?
N4 C108 C107 123.5(6) . . ?
N4 C108 H108 118.3 . . ?
C107 C108 H108 118.3 . . ?
C1D N1D C3D 121.5(7) . . ?
C1D N1D C2D 123.0(7) . . ?
C3D N1D C2D 115.5(7) . . ?
O1D C1D N1D 122.5(8) . . ?
O1D C1D H1D 118.8 . . ?
N1D C1D H1D 118.8 . . ?
C6D' N2D C4D' 118.7(16) . . ?
C6D' N2D C5D' 130.2(15) . . ?
C4D' N2D C5D' 111.0(15) . . ?
C4D N2D C5D 119.2(6) . . ?
C4D N2D C6D 119.2(6) . . ?
C5D N2D C6D 121.5(12) . . ?
O2D C4D N2D 121.8(8) . . ?
O2D C4D H4D 119.1 . . ?
N2D C4D H4D 119.1 . . ?
N2D C5D H5DA 109.5 . . ?
N2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
O2D C4D' N2D 123(2) . . ?
O2D C4D' H4D' 118.6 . . ?
N2D C4D' H4D' 118.6 . . ?
N2D C5D' H5DD 109.5 . . ?
N2D C5D' H5DE 109.5 . . ?
H5DD C5D' H5DE 109.5 . . ?
N2D C5D' H5DF 109.5 . . ?
H5DD C5D' H5DF 109.5 . . ?
H5DE C5D' H5DF 109.5 . . ?
N2D C6D' H6DD 109.5 . . ?
N2D C6D' H6DE 109.5 . . ?
H6DD C6D' H6DE 109.5 . . ?
N2D C6D' H6DF 109.5 . . ?
H6DD C6D' H6DF 109.5 . . ?
H6DE C6D' H6DF 109.5 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C7D N3D C8D 122.1(9) . . ?
C7D N3D C9D 121.2(10) . . ?
C8D N3D C9D 116.5(10) . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
O3D C7D N3D 125.0(12) . . ?
O3D C7D H7D 117.5 . . ?
N3D C7D H7D 117.5 . . ?
H1W O1W H2W 98(2) . . ?

_refine_diff_density_max         1.079
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.077


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, MeOH'
_exptl_crystal_preparation       'Magnetic properties,Luminescent,Chiral'
####################################################################### 
# 
# 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_R-3_Tb
_database_code_depnum_ccdc_archive 'CCDC 1855786'
_audit_update_record             
;
2018-10-18 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H117 N7 O22 Tb2'
_chemical_formula_weight         2291.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8446(9)
_cell_length_b                   13.2530(11)
_cell_length_c                   15.8329(13)
_cell_angle_alpha                90.020(3)
_cell_angle_beta                 102.538(3)
_cell_angle_gamma                95.859(3)
_cell_volume                     2616.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.43

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.051
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_max          0.241
_exptl_absorpt_coefficient_mu    1.417
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50103
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             20969
_reflns_number_gt                19027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.963

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.1410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         20969
_refine_ls_number_parameters     1381
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.89370(2) 0.87838(2) 0.95037(2) 0.02032(8) Uani 1 1 d . . . . .
N1 N 1.0622(5) 0.9913(5) 1.0310(4) 0.0210(13) Uani 1 1 d . . . . .
O1 O 0.8197(4) 0.9792(4) 1.0414(4) 0.0260(13) Uani 1 1 d . . . . .
Tb2 Tb 0.64333(2) 0.72868(2) 1.01303(2) 0.01741(8) Uani 1 1 d . . . . .
O2 O 0.6702(4) 0.8959(4) 1.0695(3) 0.0243(13) Uani 1 1 d . . . . .
N2 N 1.0675(5) 0.8665(5) 0.8954(4) 0.0243(14) Uani 1 1 d . . . . .
O3 O 0.8287(4) 0.7635(4) 1.0612(3) 0.0212(12) Uani 1 1 d . . . . .
N3 N 0.4836(5) 0.6119(5) 0.9180(4) 0.0212(13) Uani 1 1 d . . . . .
O4 O 1.0020(4) 0.7883(4) 1.0680(3) 0.0238(13) Uani 1 1 d . . . . .
C4 C 0.8194(4) 1.0963(4) 1.1970(4) 0.0266(12) Uani 1 1 d . . . . .
N4 N 0.4614(4) 0.7333(5) 1.0523(4) 0.0179(12) Uani 1 1 d . . . . .
O5 O 0.8714(4) 0.7098(4) 0.8969(3) 0.0240(13) Uani 1 1 d . . . . .
C5 C 0.8867(4) 1.1831(4) 1.1956(4) 0.0267(11) Uani 1 1 d . . . . .
H5 H 0.870222 1.228045 1.148969 0.032 Uiso 1 1 calc R U . . .
O9 O 0.8989(5) 1.0337(4) 0.8632(4) 0.0403(15) Uani 1 1 d . . . . .
C9 C 0.8425(6) 1.0313(6) 1.2680(5) 0.0458(19) Uani 1 1 d . . . . .
H9 H 0.796656 0.970922 1.270237 0.055 Uiso 1 1 calc R U . . .
O10 O 0.8564(5) 0.8877(5) 0.7927(4) 0.0388(15) Uani 1 1 d . . . . .
C10 C 1.0512(5) 1.2965(4) 1.2577(4) 0.0352(13) Uani 1 1 d . . . . .
H10 H 1.035614 1.341945 1.211361 0.042 Uiso 1 1 calc R U . . .
O11 O 0.6410(4) 0.5676(5) 1.0835(4) 0.0335(13) Uani 1 1 d . . . . .
C11 C 1.1426(5) 1.3163(5) 1.3207(4) 0.0404(15) Uani 1 1 d . . . . .
H11 H 1.190319 1.375184 1.317545 0.048 Uiso 1 1 calc R U . . .
O12 O 0.6623(4) 0.7005(5) 1.1713(3) 0.0305(13) Uani 1 1 d . . . . .
C12 C 1.1664(5) 1.2502(5) 1.3904(4) 0.0469(16) Uani 1 1 d . . . . .
O13 O 1.2617(4) 1.2782(4) 1.4483(4) 0.0700(17) Uani 1 1 d . . . . .
C13 C 1.0990(6) 1.1646(5) 1.3959(5) 0.0504(19) Uani 1 1 d . . . . .
H13 H 1.115829 1.120537 1.443165 0.060 Uiso 1 1 calc R U . . .
O14 O 1.2371(3) 0.2578(3) 0.9802(3) 0.0392(10) Uani 1 1 d . . . . .
O15 O 0.3493(3) 0.6077(4) 0.3961(3) 0.0502(12) Uani 1 1 d . . . . .
C15 C 0.9245(6) 0.7454(6) 1.0958(5) 0.0169(17) Uani 1 1 d . . . . .
C16 C 0.9435(6) 0.6711(6) 1.1688(5) 0.0247(18) Uani 1 1 d . . . . .
H16 H 0.873540 0.650092 1.185072 0.030 Uiso 1 1 calc R U . . .
O16 O 0.0129(3) 0.9043(4) 0.5039(3) 0.0467(12) Uani 1 1 d . . . . .
O17 O 0.3896(5) 0.9539(5) 0.3325(4) 0.0713(18) Uani 1 1 d . . . . .
C17 C 1.0205(6) 0.7245(6) 1.2470(4) 0.0377(15) Uani 1 1 d . . . . .
H17A H 1.087659 0.749822 1.230787 0.057 Uiso 1 1 calc R U . . .
H17B H 1.035301 0.676483 1.294080 0.057 Uiso 1 1 calc R U . . .
H17C H 0.987806 0.781531 1.266312 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9828(4) 0.5788(4) 1.1354(4) 0.0261(12) Uani 1 1 d . . . . .
O18 O 1.1325(4) 0.5821(5) 1.6112(3) 0.0607(16) Uani 1 1 d . . . . .
C1 C 0.7395(6) 0.9729(6) 1.0759(6) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.7217(6) 1.0655(6) 1.1277(5) 0.0301(18) Uani 1 1 d . . . . .
H2 H 0.661072 1.045025 1.156488 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6875(5) 1.1488(5) 1.0642(4) 0.0417(15) Uani 1 1 d . . . . .
H3A H 0.741668 1.164068 1.029620 0.063 Uiso 1 1 calc R U . . .
H3B H 0.680527 1.210010 1.096348 0.063 Uiso 1 1 calc R U . . .
H3C H 0.618436 1.125766 1.025791 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9794(4) 1.2080(4) 1.2610(3) 0.0270(12) Uani 1 1 d . . . . .
O6 O 0.7188(4) 0.6311(4) 0.9237(3) 0.0227(12) Uani 1 1 d . . . . .
C7 C 1.0038(5) 1.1417(4) 1.3309(4) 0.0371(14) Uani 1 1 d . . . . .
O7 O 0.7067(4) 0.8434(4) 0.9047(3) 0.0222(12) Uani 1 1 d . . . . .
O8 O 0.5341(4) 0.8231(4) 0.8969(3) 0.0214(12) Uani 1 1 d . . . . .
C8 C 0.9326(8) 1.0556(6) 1.3348(6) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.945536 1.013054 1.383485 0.062 Uiso 1 1 calc R U . . .
C14 C 1.2807(7) 1.2272(8) 1.5276(6) 0.089(3) Uani 1 1 d . . . . .
H14A H 1.280900 1.154552 1.516394 0.134 Uiso 1 1 calc R U . . .
H14B H 1.224017 1.237565 1.558397 0.134 Uiso 1 1 calc R U . . .
H14C H 1.350327 1.254279 1.563086 0.134 Uiso 1 1 calc R U . . .
C19 C 1.0865(4) 0.5543(4) 1.1583(3) 0.0263(11) Uani 1 1 d . . . . .
H19 H 1.135583 0.592200 1.203626 0.032 Uiso 1 1 calc R U . . .
C20 C 1.1223(4) 0.4750(4) 1.1170(3) 0.0242(11) Uani 1 1 d . . . . .
C21 C 1.0501(4) 0.4169(4) 1.0494(4) 0.0276(12) Uani 1 1 d . . . . .
C22 C 0.9408(4) 0.4389(4) 1.0307(4) 0.0296(12) Uani 1 1 d . . . . .
H22 H 0.889324 0.398267 0.988869 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9090(4) 0.5166(5) 1.0713(4) 0.0282(12) Uani 1 1 d . . . . .
H23 H 0.836054 0.529764 1.056723 0.034 Uiso 1 1 calc R U . . .
C24 C 1.2302(4) 0.4509(4) 1.1383(4) 0.0316(13) Uani 1 1 d . . . . .
H24 H 1.279678 0.486178 1.184902 0.038 Uiso 1 1 calc R U . . .
C25 C 1.2634(4) 0.3782(4) 1.0929(4) 0.0331(13) Uani 1 1 d . . . . .
H25 H 1.335607 0.362747 1.108504 0.040 Uiso 1 1 calc R U . . .
C26 C 1.1921(4) 0.3255(4) 1.0230(4) 0.0314(13) Uani 1 1 d . . . . .
C27 C 1.0863(4) 0.3418(4) 1.0029(4) 0.0297(12) Uani 1 1 d . . . . .
H27 H 1.037578 0.302859 0.958055 0.036 Uiso 1 1 calc R U . . .
C28 C 1.1685(5) 0.2069(5) 0.9063(4) 0.0394(14) Uani 1 1 d . . . . .
H28A H 1.143677 0.256777 0.862859 0.059 Uiso 1 1 calc R U . . .
H28B H 1.106643 0.169836 0.923446 0.059 Uiso 1 1 calc R U . . .
H28C H 1.208076 0.159109 0.881872 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7976(6) 0.6397(7) 0.8871(5) 0.0221(19) Uani 1 1 d . . . . .
C30 C 0.7960(5) 0.5562(6) 0.8200(5) 0.0280(17) Uani 1 1 d . . . . .
H30 H 0.763453 0.491646 0.840720 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9100(4) 0.5392(5) 0.8107(4) 0.0342(14) Uani 1 1 d . . . . .
H31A H 0.906240 0.481024 0.771528 0.051 Uiso 1 1 calc R U . . .
H31B H 0.953919 0.525837 0.867575 0.051 Uiso 1 1 calc R U . . .
H31C H 0.942342 0.599961 0.787048 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7234(5) 0.5812(6) 0.7343(4) 0.0344(17) Uani 1 1 d . . . . .
C33 C 0.6479(4) 0.5103(6) 0.6885(4) 0.0387(15) Uani 1 1 d . . . . .
H33 H 0.643331 0.442773 0.708598 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5754(6) 0.5348(7) 0.6109(5) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.5835(4) 0.6355(5) 0.5814(4) 0.0362(14) Uani 1 1 d . . . . .
C38 C 0.4947(5) 0.4627(6) 0.5657(4) 0.0443(17) Uani 1 1 d . . . . .
H38 H 0.489258 0.394787 0.584660 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7324(4) 0.6813(5) 0.7016(4) 0.0347(14) Uani 1 1 d . . . . .
H37 H 0.786628 0.730496 0.732036 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6649(4) 0.7085(5) 0.6275(4) 0.0359(14) Uani 1 1 d . . . . .
H36 H 0.672379 0.775648 0.607157 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4238(5) 0.4914(6) 0.4937(4) 0.0492(18) Uani 1 1 d . . . . .
H39 H 0.370015 0.442392 0.462548 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4294(5) 0.5914(6) 0.4658(4) 0.0405(15) Uani 1 1 d . . . . .
C42 C 0.3455(6) 0.7122(7) 0.3674(5) 0.058(2) Uani 1 1 d . . . . .
H42A H 0.411489 0.735055 0.348342 0.086 Uiso 1 1 calc R U . . .
H42B H 0.338735 0.755978 0.415405 0.086 Uiso 1 1 calc R U . . .
H42C H 0.283622 0.715726 0.319176 0.086 Uiso 1 1 calc R U . . .
C41 C 0.5081(5) 0.6642(6) 0.5051(4) 0.0379(15) Uani 1 1 d . . . . .
H41 H 0.513263 0.730921 0.483456 0.045 Uiso 1 1 calc R U . . .
C57 C 0.8848(7) 0.9767(9) 0.7945(6) 0.039(2) Uani 1 1 d . . . . .
C56 C -0.0028(6) 0.8252(6) 0.4413(6) 0.074(3) Uani 1 1 d . . . . .
H56A H -0.071570 0.828581 0.400426 0.111 Uiso 1 1 calc R U . . .
H56B H -0.003126 0.759726 0.469931 0.111 Uiso 1 1 calc R U . . .
H56C H 0.055401 0.832545 0.409944 0.111 Uiso 1 1 calc R U . . .
C55 C 0.1900(5) 0.8521(6) 0.5641(4) 0.0363(15) Uani 1 1 d . . . . .
H55 H 0.176274 0.790903 0.530484 0.044 Uiso 1 1 calc R U . . .
C54 C 0.1135(4) 0.9188(5) 0.5575(4) 0.0355(14) Uani 1 1 d . . . . .
C53 C 0.1341(5) 1.0086(5) 0.6064(4) 0.0425(16) Uani 1 1 d . . . . .
H53 H 0.079989 1.053585 0.600471 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2302(5) 1.0340(5) 0.6628(4) 0.0413(15) Uani 1 1 d . . . . .
H52 H 0.242100 1.095146 0.696443 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4653(5) 0.8316(5) 0.6910(4) 0.0392(15) Uani 1 1 d . . . . .
H51 H 0.516748 0.783806 0.698311 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3716(5) 0.8100(5) 0.6352(4) 0.0425(16) Uani 1 1 d . . . . .
H50 H 0.358521 0.747842 0.602873 0.051 Uiso 1 1 calc R U . . .
C49 C 0.2909(4) 0.8774(5) 0.6230(3) 0.0307(13) Uani 1 1 d . . . . .
C48 C 0.3122(4) 0.9678(4) 0.6706(3) 0.0287(12) Uani 1 1 d . . . . .
C47 C 0.4139(4) 0.9903(4) 0.7287(4) 0.0292(12) Uani 1 1 d . . . . .
H47 H 0.428880 1.052871 0.760422 0.035 Uiso 1 1 calc R U . . .
C46 C 0.4901(4) 0.9240(5) 0.7396(4) 0.0262(12) Uani 1 1 d . . . . .
C45 C 0.6196(5) 1.0466(5) 0.8471(4) 0.0327(13) Uani 1 1 d . . . . .
H45A H 0.614187 1.099816 0.803846 0.049 Uiso 1 1 calc R U . . .
H45B H 0.691725 1.053895 0.884380 0.049 Uiso 1 1 calc R U . . .
H45C H 0.566505 1.052825 0.882350 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5983(6) 0.9424(7) 0.8013(5) 0.0282(19) Uani 1 1 d . . . . .
H44 H 0.654754 0.937219 0.767257 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6127(6) 0.8639(7) 0.8711(5) 0.025(2) Uani 1 1 d . . . . .
C58 C 0.9102(6) 1.0234(7) 0.7096(5) 0.050(2) Uani 1 1 d . . . . .
H58 H 0.953469 0.975700 0.686728 0.060 Uiso 1 1 calc R U . . .
C59 C 0.9753(6) 1.1213(6) 0.7244(5) 0.0567(19) Uani 1 1 d . . . . .
H59A H 0.983827 1.149421 0.668793 0.085 Uiso 1 1 calc R U . . .
H59B H 1.045977 1.112242 0.760382 0.085 Uiso 1 1 calc R U . . .
H59C H 0.939851 1.168018 0.754047 0.085 Uiso 1 1 calc R U . . .
C60 C 0.8043(6) 1.0250(7) 0.6416(5) 0.048(2) Uani 1 1 d . . . . .
C61 C 0.7851(7) 0.9722(8) 0.5671(6) 0.062(2) Uani 1 1 d . . . . .
H61 H 0.839360 0.934588 0.554703 0.074 Uiso 1 1 calc R U . . .
C62 C 0.6877(7) 0.9704(7) 0.5065(5) 0.057(2) Uani 1 1 d . . . . .
C63 C 0.6070(7) 1.0221(7) 0.5242(5) 0.058(2) Uani 1 1 d . . . . .
C64 C 0.6289(7) 1.0808(7) 0.6015(7) 0.056(2) Uani 1 1 d . . . . .
H64 H 0.575733 1.119672 0.614181 0.067 Uiso 1 1 calc R U . . .
C65 C 0.7267(8) 1.0825(7) 0.6590(5) 0.053(2) Uani 1 1 d . . . . .
H65 H 0.740904 1.122980 0.710534 0.064 Uiso 1 1 calc R U . . .
C66 C 0.6662(8) 0.9123(10) 0.4251(6) 0.082(3) Uani 1 1 d . . . . .
H66 H 0.719415 0.875014 0.410547 0.099 Uiso 1 1 calc R U . . .
C67 C 0.5667(7) 0.9125(9) 0.3696(6) 0.077(3) Uani 1 1 d . . . . .
H67 H 0.552461 0.876647 0.315626 0.093 Uiso 1 1 calc R U . . .
C68 C 0.4845(8) 0.9663(9) 0.3924(6) 0.076(3) Uani 1 1 d . . . . .
C69 C 0.5017(7) 1.0191(8) 0.4654(6) 0.066(3) Uani 1 1 d . . . . .
H69 H 0.446943 1.054460 0.479601 0.079 Uiso 1 1 calc R U . . .
C70 C 0.2982(8) 0.9949(9) 0.3488(7) 0.084(3) Uani 1 1 d . . . . .
H70A H 0.234435 0.966898 0.306289 0.126 Uiso 1 1 calc R U . . .
H70B H 0.307364 1.068833 0.344302 0.126 Uiso 1 1 calc R U . . .
H70C H 0.289531 0.977225 0.407193 0.126 Uiso 1 1 calc R U . . .
C108 C 0.4503(7) 0.7916(7) 1.1155(6) 0.030(2) Uani 1 1 d . . . . .
H108 H 0.512597 0.829468 1.148640 0.036 Uiso 1 1 calc R U . . .
C85 C 1.0612(6) 1.0530(6) 1.0974(6) 0.034(2) Uani 1 1 d . . . . .
H85 H 0.994262 1.060939 1.111615 0.040 Uiso 1 1 calc R U . . .
C84 C 1.2225(6) 0.5469(8) 1.5865(5) 0.064(3) Uani 1 1 d . . . . .
H84A H 1.210111 0.473150 1.576986 0.096 Uiso 1 1 calc R U . . .
H84B H 1.286566 0.563664 1.632555 0.096 Uiso 1 1 calc R U . . .
H84C H 1.232904 0.579474 1.533010 0.096 Uiso 1 1 calc R U . . .
C83 C 1.0224(6) 0.5303(6) 1.4711(5) 0.050(2) Uani 1 1 d . . . . .
H83 H 1.079508 0.501672 1.453657 0.060 Uiso 1 1 calc R U . . .
C82 C 1.0383(6) 0.5727(7) 1.5508(5) 0.052(2) Uani 1 1 d . . . . .
C81 C 0.9523(6) 0.6131(9) 1.5777(5) 0.072(3) Uani 1 1 d . . . . .
H81 H 0.962623 0.640286 1.634790 0.087 Uiso 1 1 calc R U . . .
C80 C 0.8551(6) 0.6134(9) 1.5224(5) 0.073(3) Uani 1 1 d . . . . .
H80 H 0.799325 0.643634 1.540493 0.087 Uiso 1 1 calc R U . . .
C107 C 0.3490(6) 0.8016(6) 1.1379(4) 0.0276(17) Uani 1 1 d . . . . .
H107 H 0.344231 0.844146 1.184914 0.033 Uiso 1 1 calc R U . . .
C86 C 1.1541(6) 1.1070(6) 1.1473(5) 0.0348(19) Uani 1 1 d . . . . .
H86 H 1.149838 1.148692 1.194949 0.042 Uiso 1 1 calc R U . . .
C106 C 0.2614(5) 0.7486(6) 1.0898(5) 0.0272(17) Uani 1 1 d . . . . .
H106 H 0.193003 0.755307 1.101730 0.033 Uiso 1 1 calc R U . . .
C87 C 1.2509(6) 1.0986(6) 1.1263(5) 0.0363(19) Uani 1 1 d . . . . .
H87 H 1.314181 1.135619 1.158622 0.044 Uiso 1 1 calc R U . . .
C105 C 0.2696(5) 0.6834(5) 1.0222(4) 0.0204(15) Uani 1 1 d . . . . .
C88 C 1.2560(6) 1.0354(6) 1.0573(5) 0.0265(17) Uani 1 1 d . . . . .
C102 C 0.3719(5) 0.6786(6) 1.0041(5) 0.0204(16) Uani 1 1 d . . . . .
C89 C 1.1586(5) 0.9814(5) 1.0112(5) 0.0193(15) Uani 1 1 d . . . . .
C104 C 0.1782(6) 0.6255(6) 0.9687(5) 0.0302(18) Uani 1 1 d . . . . .
H104 H 0.108723 0.629431 0.979460 0.036 Uiso 1 1 calc R U . . .
C90 C 1.1609(6) 0.9170(6) 0.9384(4) 0.0195(15) Uani 1 1 d . . . . .
C103 C 0.1904(5) 0.5659(6) 0.9038(5) 0.0285(16) Uani 1 1 d . . . . .
H103 H 0.129226 0.527154 0.870003 0.034 Uiso 1 1 calc R U . . .
C91 C 1.3544(5) 1.0238(6) 1.0307(5) 0.0263(16) Uani 1 1 d . . . . .
H91 H 1.419511 1.059725 1.061186 0.032 Uiso 1 1 calc R U . . .
C101 C 0.3840(6) 0.6149(6) 0.9349(5) 0.0234(17) Uani 1 1 d . . . . .
C92 C 1.3552(5) 0.9627(5) 0.9632(4) 0.0251(16) Uani 1 1 d . . . . .
H92 H 1.421489 0.955987 0.947474 0.030 Uiso 1 1 calc R U . . .
C100 C 0.2926(5) 0.5592(6) 0.8843(5) 0.0247(17) Uani 1 1 d . . . . .
C93 C 1.2599(5) 0.9074(5) 0.9141(4) 0.0201(15) Uani 1 1 d . . . . .
C99 C 0.3060(5) 0.5010(6) 0.8152(5) 0.0284(17) Uani 1 1 d . . . . .
H99 H 0.246033 0.462067 0.780036 0.034 Uiso 1 1 calc R U . . .
C94 C 1.2584(6) 0.8432(6) 0.8439(4) 0.0248(16) Uani 1 1 d . . . . .
H94 H 1.323018 0.833745 0.826465 0.030 Uiso 1 1 calc R U . . .
C98 C 0.4057(5) 0.4999(6) 0.7980(5) 0.0294(17) Uani 1 1 d . . . . .
H98 H 0.416101 0.460875 0.750758 0.035 Uiso 1 1 calc R U . . .
C95 C 1.1630(6) 0.7940(6) 0.8006(4) 0.0254(15) Uani 1 1 d . . . . .
H95 H 1.159955 0.751031 0.751848 0.030 Uiso 1 1 calc R U . . .
C97 C 0.4920(5) 0.5579(5) 0.8519(5) 0.0233(16) Uani 1 1 d . . . . .
H97 H 0.560994 0.557799 0.839211 0.028 Uiso 1 1 calc R U . . .
C96 C 1.0700(7) 0.8082(7) 0.8294(5) 0.0238(17) Uani 1 1 d . . . . .
H96 H 1.004249 0.773223 0.798985 0.029 Uiso 1 1 calc R U . . .
O3D O 1.1183(5) 0.3304(5) 0.6573(5) 0.0751(17) Uani 1 1 d . . . . .
N3D N 0.9398(8) 0.3238(6) 0.5968(8) 0.075(3) Uani 1 1 d . . . . .
C7D C 1.0267(11) 0.3450(10) 0.6597(11) 0.093(4) Uani 1 1 d . . . . .
H7D H 1.016401 0.374511 0.711594 0.112 Uiso 1 1 calc R U . . .
C79 C 0.8038(6) 0.4853(6) 1.2750(5) 0.0406(16) Uani 1 1 d . U . . .
H79 H 0.792683 0.455280 1.218890 0.049 Uiso 1 1 calc R U . . .
C78 C 0.9011(6) 0.4826(6) 1.3300(5) 0.0455(18) Uani 1 1 d . U . . .
H78 H 0.955624 0.449963 1.312302 0.055 Uiso 1 1 calc R U . . .
C77 C 0.9203(6) 0.5278(6) 1.4124(5) 0.0383(17) Uani 1 1 d . . . . .
C76 C 0.8361(5) 0.5697(6) 1.4394(4) 0.0453(17) Uani 1 1 d . . . . .
C75 C 0.7349(5) 0.5721(6) 1.3781(5) 0.0464(19) Uani 1 1 d . . . . .
H75 H 0.678731 0.603175 1.394652 0.056 Uiso 1 1 calc R U . . .
C74 C 0.7191(6) 0.5308(5) 1.2978(4) 0.0351(16) Uani 1 1 d . . . . .
C73 C 0.5249(5) 0.5757(6) 1.2622(4) 0.0460(17) Uani 1 1 d . . . . .
H73A H 0.548975 0.642752 1.289833 0.069 Uiso 1 1 calc R U . . .
H73B H 0.503743 0.528615 1.304679 0.069 Uiso 1 1 calc R U . . .
H73C H 0.463332 0.581024 1.214067 0.069 Uiso 1 1 calc R U . . .
C72 C 0.6172(6) 0.5361(6) 1.2277(4) 0.0390(17) Uani 1 1 d . . . . .
H72 H 0.592598 0.466718 1.201487 0.047 Uiso 1 1 calc R U . . .
C71 C 0.6446(6) 0.6071(8) 1.1572(6) 0.030(2) Uani 1 1 d . . . . .
C9D C 0.8363(9) 0.3479(9) 0.6039(10) 0.107(5) Uani 1 1 d . . . . .
H9DA H 0.815682 0.404188 0.565840 0.128 Uiso 1 1 calc R U . . .
H9DB H 0.838263 0.367710 0.663881 0.128 Uiso 1 1 calc R U . . .
H9DC H 0.783917 0.288432 0.586770 0.128 Uiso 1 1 calc R U . . .
C8D C 0.9436(12) 0.2711(11) 0.5208(8) 0.104(5) Uani 1 1 d . . . . .
H8DA H 0.914926 0.310780 0.470384 0.156 Uiso 1 1 calc R U . . .
H8DB H 0.900567 0.205286 0.517821 0.156 Uiso 1 1 calc R U . . .
H8DC H 1.018130 0.260604 0.521018 0.156 Uiso 1 1 calc R U . . .
O1D O 0.6493(4) 0.3083(4) 0.8408(4) 0.0714(16) Uani 1 1 d . . . . .
N1D N 0.5264(4) 0.3155(4) 0.9214(4) 0.0448(14) Uani 1 1 d . . . . .
C1D C 0.6236(5) 0.3404(5) 0.9080(5) 0.0507(18) Uani 1 1 d . . . . .
H1D H 0.674509 0.382700 0.948937 0.061 Uiso 1 1 calc R U . . .
C3D C 0.4976(6) 0.3533(6) 0.9982(5) 0.0544(19) Uani 1 1 d . . . . .
H3DA H 0.430091 0.383990 0.981621 0.082 Uiso 1 1 calc R U . . .
H3DB H 0.554385 0.404396 1.027769 0.082 Uiso 1 1 calc R U . . .
H3DC H 0.488979 0.297066 1.037104 0.082 Uiso 1 1 calc R U . . .
C2D C 0.4455(6) 0.2491(6) 0.8669(6) 0.065(2) Uani 1 1 d . . . . .
H2DA H 0.463025 0.243013 0.810029 0.098 Uiso 1 1 calc R U . . .
H2DB H 0.376165 0.276423 0.860318 0.098 Uiso 1 1 calc R U . . .
H2DC H 0.441500 0.182045 0.892843 0.098 Uiso 1 1 calc R U . . .
O2D O 0.4960(5) 0.2211(6) 0.1894(4) 0.089(2) Uani 1 1 d . . . . .
N2D N 0.5754(8) 0.2573(6) 0.3314(5) 0.060(2) Uani 1 1 d . U . . .
C4D C 0.5733(10) 0.2222(11) 0.2487(8) 0.053(4) Uani 0.539(16) 1 d . . P A 1
H4D H 0.636198 0.197520 0.237955 0.063 Uiso 0.539(16) 1 calc R U P A 1
C5D C 0.469(3) 0.287(2) 0.3410(15) 0.135(8) Uani 0.539(16) 1 d . . P A 1
H5DA H 0.448651 0.342940 0.302741 0.202 Uiso 0.539(16) 1 calc R U P A 1
H5DB H 0.473121 0.307829 0.401157 0.202 Uiso 0.539(16) 1 calc R U P A 1
H5DC H 0.414093 0.228436 0.325430 0.202 Uiso 0.539(16) 1 calc R U P A 1
C6D C 0.664(3) 0.267(2) 0.3943(15) 0.135(8) Uani 0.539(16) 1 d . U P A 1
H6DA H 0.721179 0.236452 0.375230 0.202 Uiso 0.539(16) 1 calc R U P A 1
H6DB H 0.649081 0.233536 0.446077 0.202 Uiso 0.539(16) 1 calc R U P A 1
H6DC H 0.686103 0.339592 0.407676 0.202 Uiso 0.539(16) 1 calc R U P A 1
C4D' C 0.492(2) 0.2597(16) 0.2718(18) 0.066(7) Uani 0.461(16) 1 d . . P A 2
H4D' H 0.430251 0.286293 0.281946 0.080 Uiso 0.461(16) 1 calc R U P A 2
C6D' C 0.570(3) 0.3055(19) 0.4172(18) 0.084(9) Uani 0.461(16) 1 d . . P A 2
H6DD H 0.620013 0.367608 0.428206 0.126 Uiso 0.461(16) 1 calc R U P A 2
H6DE H 0.590153 0.257879 0.463851 0.126 Uiso 0.461(16) 1 calc R U P A 2
H6DF H 0.497092 0.322234 0.415036 0.126 Uiso 0.461(16) 1 calc R U P A 2
C5D' C 0.6658(17) 0.2144(18) 0.3278(16) 0.074(7) Uani 0.461(16) 1 d . . P A 2
H5DD H 0.694670 0.242025 0.279213 0.089 Uiso 0.461(16) 1 calc R U P A 2
H5DE H 0.648868 0.140763 0.319694 0.089 Uiso 0.461(16) 1 calc R U P A 2
H5DF H 0.719157 0.229350 0.381933 0.089 Uiso 0.461(16) 1 calc R U P A 2
O1W O 0.8614(4) 0.2465(4) 0.8638(4) 0.0735(17) Uani 1 1 d D . . . .
H1W H 0.872(7) 0.1777(19) 0.874(4) 0.088 Uiso 1 1 d D U . . .
H2W H 0.792(3) 0.259(7) 0.836(5) 0.088 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O7 2.351(5) . ?
Tb1 O5 2.357(6) . ?
Tb1 O1 2.371(5) . ?
Tb1 O10 2.444(6) . ?
Tb1 O4 2.459(5) . ?
Tb1 O9 2.481(6) . ?
Tb1 O3 2.544(5) . ?
Tb1 N2 2.585(6) . ?
Tb1 N1 2.587(6) . ?
Tb1 C57 2.777(10) . ?
Tb1 C15 2.883(8) . ?
Tb1 Tb2 3.9175(3) . ?
N1 C85 1.334(10) . ?
N1 C89 1.360(9) . ?
O1 C1 1.262(10) . ?
Tb2 O3 2.335(5) . ?
Tb2 O6 2.337(5) . ?
Tb2 O2 2.353(6) . ?
Tb2 O11 2.410(6) . ?
Tb2 O8 2.481(5) . ?
Tb2 O12 2.497(5) . ?
Tb2 O7 2.504(5) . ?
Tb2 N4 2.551(6) . ?
Tb2 N3 2.623(6) . ?
Tb2 C71 2.793(8) . ?
Tb2 C43 2.860(9) . ?
O2 C1 1.272(10) . ?
N2 C96 1.308(10) . ?
N2 C90 1.353(9) . ?
O3 C15 1.280(9) . ?
N3 C97 1.298(10) . ?
N3 C101 1.367(10) . ?
O4 C15 1.258(9) . ?
C4 C5 1.370(8) . ?
C4 C9 1.415(9) . ?
C4 C2 1.497(9) . ?
N4 C108 1.305(11) . ?
N4 C102 1.371(9) . ?
O5 C29 1.242(10) . ?
C5 C6 1.409(8) . ?
C5 H5 0.9500 . ?
O9 C57 1.292(11) . ?
C9 C8 1.398(11) . ?
C9 H9 0.9500 . ?
O10 C57 1.198(12) . ?
C10 C11 1.367(9) . ?
C10 C6 1.424(8) . ?
C10 H10 0.9500 . ?
O11 C71 1.269(11) . ?
C11 C12 1.410(9) . ?
C11 H11 0.9500 . ?
O12 C71 1.247(11) . ?
C12 C13 1.370(10) . ?
C12 O13 1.377(8) . ?
O13 C14 1.412(10) . ?
C13 C7 1.423(9) . ?
C13 H13 0.9500 . ?
O14 C26 1.369(7) . ?
O14 C28 1.424(7) . ?
O15 C40 1.369(7) . ?
O15 C42 1.460(10) . ?
C15 C16 1.514(11) . ?
C16 C18 1.507(10) . ?
C16 C17 1.530(10) . ?
C16 H16 1.0000 . ?
O16 C54 1.378(7) . ?
O16 C56 1.410(9) . ?
O17 C68 1.367(10) . ?
O17 C70 1.415(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.376(7) . ?
C18 C23 1.424(8) . ?
O18 C82 1.363(9) . ?
O18 C84 1.418(9) . ?
C1 C2 1.539(11) . ?
C2 C3 1.526(10) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C7 1.415(8) . ?
O6 C29 1.266(9) . ?
C7 C8 1.398(10) . ?
O7 C43 1.266(9) . ?
O8 C43 1.243(9) . ?
C8 H8 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C20 1.404(8) . ?
C19 H19 0.9500 . ?
C20 C24 1.423(7) . ?
C20 C21 1.423(8) . ?
C21 C27 1.411(8) . ?
C21 C22 1.431(7) . ?
C22 C23 1.356(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.358(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(7) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(11) . ?
C30 C32 1.529(10) . ?
C30 C31 1.542(8) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.363(9) . ?
C32 C37 1.428(10) . ?
C33 C34 1.431(10) . ?
C33 H33 0.9500 . ?
C34 C38 1.404(10) . ?
C34 C35 1.416(11) . ?
C35 C36 1.422(8) . ?
C35 C41 1.452(8) . ?
C38 C39 1.376(10) . ?
C38 H38 0.9500 . ?
C37 C36 1.371(8) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C39 C40 1.397(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41 0.9500 . ?
C57 C58 1.564(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 C54 1.375(9) . ?
C55 C49 1.430(8) . ?
C55 H55 0.9500 . ?
C54 C53 1.390(9) . ?
C53 C52 1.368(9) . ?
C53 H53 0.9500 . ?
C52 C48 1.424(8) . ?
C52 H52 0.9500 . ?
C51 C50 1.334(9) . ?
C51 C46 1.416(9) . ?
C51 H51 0.9500 . ?
C50 C49 1.419(8) . ?
C50 H50 0.9500 . ?
C49 C48 1.386(8) . ?
C48 C47 1.428(7) . ?
C47 C46 1.365(8) . ?
C47 H47 0.9500 . ?
C46 C44 1.512(9) . ?
C45 C44 1.531(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 C43 1.514(12) . ?
C44 H44 1.0000 . ?
C58 C59 1.460(11) . ?
C58 C60 1.543(11) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.335(12) . ?
C60 C65 1.386(12) . ?
C61 C62 1.399(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(13) . ?
C62 C66 1.460(13) . ?
C63 C64 1.411(12) . ?
C63 C69 1.463(11) . ?
C64 C65 1.381(12) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.386(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.440(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.314(14) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C108 C107 1.440(11) . ?
C108 H108 0.9500 . ?
C85 C86 1.405(11) . ?
C85 H85 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 C82 1.348(12) . ?
C83 C77 1.430(10) . ?
C83 H83 0.9500 . ?
C82 C81 1.419(11) . ?
C81 C80 1.360(11) . ?
C81 H81 0.9500 . ?
C80 C76 1.397(11) . ?
C80 H80 0.9500 . ?
C107 C106 1.344(10) . ?
C107 H107 0.9500 . ?
C86 C87 1.369(10) . ?
C86 H86 0.9500 . ?
C106 C105 1.404(9) . ?
C106 H106 0.9500 . ?
C87 C88 1.393(10) . ?
C87 H87 0.9500 . ?
C105 C102 1.412(10) . ?
C105 C104 1.438(10) . ?
C88 C89 1.424(10) . ?
C88 C91 1.439(10) . ?
C102 C101 1.428(10) . ?
C89 C90 1.442(10) . ?
C104 C103 1.341(10) . ?
C104 H104 0.9500 . ?
C90 C93 1.423(10) . ?
C103 C100 1.424(9) . ?
C103 H103 0.9500 . ?
C91 C92 1.343(9) . ?
C91 H91 0.9500 . ?
C101 C100 1.407(11) . ?
C92 C93 1.429(10) . ?
C92 H92 0.9500 . ?
C100 C99 1.388(10) . ?
C93 C94 1.395(9) . ?
C99 C98 1.367(9) . ?
C99 H99 0.9500 . ?
C94 C95 1.368(10) . ?
C94 H94 0.9500 . ?
C98 C97 1.402(10) . ?
C98 H98 0.9500 . ?
C95 C96 1.397(11) . ?
C95 H95 0.9500 . ?
C97 H97 0.9500 . ?
C96 H96 0.9500 . ?
O3D C7D 1.221(14) . ?
N3D C7D 1.331(16) . ?
N3D C8D 1.404(15) . ?
N3D C9D 1.426(14) . ?
C7D H7D 0.9500 . ?
C79 C78 1.362(11) . ?
C79 C74 1.408(10) . ?
C79 H79 0.9500 . ?
C78 C77 1.397(11) . ?
C78 H78 0.9500 . ?
C77 C76 1.409(9) . ?
C76 C75 1.447(9) . ?
C75 C74 1.349(10) . ?
C75 H75 0.9500 . ?
C74 C72 1.530(10) . ?
C73 C72 1.546(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 C71 1.535(10) . ?
C72 H72 1.0000 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
O1D C1D 1.266(9) . ?
N1D C1D 1.322(8) . ?
N1D C2D 1.422(9) . ?
N1D C3D 1.448(9) . ?
C1D H1D 0.9500 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
O2D C4D 1.208(13) . ?
O2D C4D' 1.41(3) . ?
N2D C4D' 1.26(3) . ?
N2D C6D 1.33(3) . ?
N2D C5D' 1.36(2) . ?
N2D C4D 1.384(15) . ?
N2D C5D 1.50(4) . ?
N2D C6D' 1.52(3) . ?
C4D H4D 0.9500 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C4D' H4D' 0.9500 . ?
C6D' H6DD 0.9800 . ?
C6D' H6DE 0.9800 . ?
C6D' H6DF 0.9800 . ?
C5D' H5DD 0.9800 . ?
C5D' H5DE 0.9800 . ?
C5D' H5DF 0.9800 . ?
O1W H1W 0.945(13) . ?
O1W H2W 0.932(15) . ?

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
O7 Tb1 O5 76.57(18) . . ?
O7 Tb1 O1 74.31(18) . . ?
O5 Tb1 O1 138.68(19) . . ?
O7 Tb1 O10 74.57(19) . . ?
O5 Tb1 O10 73.6(2) . . ?
O1 Tb1 O10 124.3(2) . . ?
O7 Tb1 O4 123.28(18) . . ?
O5 Tb1 O4 76.57(18) . . ?
O1 Tb1 O4 95.79(18) . . ?
O10 Tb1 O4 139.9(2) . . ?
O7 Tb1 O9 93.13(19) . . ?
O5 Tb1 O9 126.1(2) . . ?
O1 Tb1 O9 84.3(2) . . ?
O10 Tb1 O9 52.9(2) . . ?
O4 Tb1 O9 142.34(18) . . ?
O7 Tb1 O3 72.33(15) . . ?
O5 Tb1 O3 71.75(18) . . ?
O1 Tb1 O3 71.87(18) . . ?
O10 Tb1 O3 136.42(19) . . ?
O4 Tb1 O3 52.03(16) . . ?
O9 Tb1 O3 154.58(18) . . ?
O7 Tb1 N2 140.65(18) . . ?
O5 Tb1 N2 77.59(19) . . ?
O1 Tb1 N2 141.32(19) . . ?
O10 Tb1 N2 69.9(2) . . ?
O4 Tb1 N2 77.95(19) . . ?
O9 Tb1 N2 78.9(2) . . ?
O3 Tb1 N2 125.57(19) . . ?
O7 Tb1 N1 151.42(18) . . ?
O5 Tb1 N1 131.36(18) . . ?
O1 Tb1 N1 78.54(19) . . ?
O10 Tb1 N1 115.2(2) . . ?
O4 Tb1 N1 67.89(19) . . ?
O9 Tb1 N1 75.3(2) . . ?
O3 Tb1 N1 107.46(18) . . ?
N2 Tb1 N1 63.6(2) . . ?
O7 Tb1 C57 85.9(2) . . ?
O5 Tb1 C57 98.4(3) . . ?
O1 Tb1 C57 108.0(3) . . ?
O10 Tb1 C57 25.5(2) . . ?
O4 Tb1 C57 146.9(2) . . ?
O9 Tb1 C57 27.7(3) . . ?
O3 Tb1 C57 157.6(2) . . ?
N2 Tb1 C57 69.1(2) . . ?
N1 Tb1 C57 94.2(3) . . ?
O7 Tb1 C15 98.03(19) . . ?
O5 Tb1 C15 71.7(2) . . ?
O1 Tb1 C15 84.0(2) . . ?
O10 Tb1 C15 145.3(2) . . ?
O4 Tb1 C15 25.70(18) . . ?
O9 Tb1 C15 161.0(2) . . ?
O3 Tb1 C15 26.35(18) . . ?
N2 Tb1 C15 101.4(2) . . ?
N1 Tb1 C15 87.7(2) . . ?
C57 Tb1 C15 168.0(2) . . ?
O7 Tb1 Tb2 37.54(13) . . ?
O5 Tb1 Tb2 69.77(13) . . ?
O1 Tb1 Tb2 69.23(13) . . ?
O10 Tb1 Tb2 107.50(14) . . ?
O4 Tb1 Tb2 86.22(12) . . ?
O9 Tb1 Tb2 127.79(14) . . ?
O3 Tb1 Tb2 34.79(11) . . ?
N2 Tb1 Tb2 146.25(15) . . ?
N1 Tb1 Tb2 136.14(14) . . ?
C57 Tb1 Tb2 123.2(2) . . ?
C15 Tb1 Tb2 60.66(14) . . ?
C85 N1 C89 117.6(7) . . ?
C85 N1 Tb1 122.7(5) . . ?
C89 N1 Tb1 119.4(5) . . ?
C1 O1 Tb1 137.9(5) . . ?
O3 Tb2 O6 74.32(18) . . ?
O3 Tb2 O2 74.69(18) . . ?
O6 Tb2 O2 137.40(18) . . ?
O3 Tb2 O11 92.60(18) . . ?
O6 Tb2 O11 78.6(2) . . ?
O2 Tb2 O11 131.3(2) . . ?
O3 Tb2 O8 123.79(18) . . ?
O6 Tb2 O8 97.24(17) . . ?
O2 Tb2 O8 76.85(18) . . ?
O11 Tb2 O8 141.16(18) . . ?
O3 Tb2 O12 79.50(18) . . ?
O6 Tb2 O12 123.35(19) . . ?
O2 Tb2 O12 78.0(2) . . ?
O11 Tb2 O12 53.3(2) . . ?
O8 Tb2 O12 138.55(18) . . ?
O3 Tb2 O7 73.35(15) . . ?
O6 Tb2 O7 71.92(18) . . ?
O2 Tb2 O7 71.68(18) . . ?
O11 Tb2 O7 149.74(18) . . ?
O8 Tb2 O7 51.92(16) . . ?
O12 Tb2 O7 143.53(18) . . ?
O3 Tb2 N4 145.37(18) . . ?
O6 Tb2 N4 137.36(19) . . ?
O2 Tb2 N4 82.19(19) . . ?
O11 Tb2 N4 83.52(19) . . ?
O8 Tb2 N4 73.71(18) . . ?
O12 Tb2 N4 70.63(18) . . ?
O7 Tb2 N4 123.19(18) . . ?
O3 Tb2 N3 147.35(18) . . ?
O6 Tb2 N3 73.84(18) . . ?
O2 Tb2 N3 136.17(18) . . ?
O11 Tb2 N3 74.2(2) . . ?
O8 Tb2 N3 67.68(18) . . ?
O12 Tb2 N3 112.77(19) . . ?
O7 Tb2 N3 103.16(18) . . ?
N4 Tb2 N3 64.10(19) . . ?
O3 Tb2 C71 87.8(2) . . ?
O6 Tb2 C71 102.8(2) . . ?
O2 Tb2 C71 104.5(3) . . ?
O11 Tb2 C71 27.0(2) . . ?
O8 Tb2 C71 146.4(2) . . ?
O12 Tb2 C71 26.5(2) . . ?
O7 Tb2 C71 161.18(19) . . ?
N4 Tb2 C71 73.2(2) . . ?
N3 Tb2 C71 92.2(2) . . ?
O3 Tb2 C43 98.7(2) . . ?
O6 Tb2 C43 84.8(2) . . ?
O2 Tb2 C43 71.8(2) . . ?
O11 Tb2 C43 156.6(2) . . ?
O8 Tb2 C43 25.68(19) . . ?
O12 Tb2 C43 149.1(2) . . ?
O7 Tb2 C43 26.3(2) . . ?
N4 Tb2 C43 98.1(2) . . ?
N3 Tb2 C43 85.4(2) . . ?
C71 Tb2 C43 171.1(2) . . ?
O3 Tb2 Tb1 38.46(13) . . ?
O6 Tb2 Tb1 68.33(13) . . ?
O2 Tb2 Tb1 69.20(13) . . ?
O11 Tb2 Tb1 125.77(13) . . ?
O8 Tb2 Tb1 86.16(12) . . ?
O12 Tb2 Tb1 114.58(13) . . ?
O7 Tb2 Tb1 34.90(11) . . ?
N4 Tb2 Tb1 148.20(14) . . ?
N3 Tb2 Tb1 130.30(14) . . ?
C71 Tb2 Tb1 126.29(17) . . ?
C43 Tb2 Tb1 60.63(17) . . ?
C1 O2 Tb2 138.5(5) . . ?
C96 N2 C90 118.0(7) . . ?
C96 N2 Tb1 122.0(5) . . ?
C90 N2 Tb1 119.9(5) . . ?
C15 O3 Tb2 157.0(5) . . ?
C15 O3 Tb1 91.8(5) . . ?
Tb2 O3 Tb1 106.75(19) . . ?
C97 N3 C101 118.2(7) . . ?
C97 N3 Tb2 123.8(5) . . ?
C101 N3 Tb2 117.7(5) . . ?
C15 O4 Tb1 96.4(4) . . ?
C5 C4 C9 118.6(5) . . ?
C5 C4 C2 124.0(6) . . ?
C9 C4 C2 117.5(6) . . ?
C108 N4 C102 118.5(7) . . ?
C108 N4 Tb2 121.0(5) . . ?
C102 N4 Tb2 120.5(5) . . ?
C29 O5 Tb1 134.5(5) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C57 O9 Tb1 88.9(6) . . ?
C8 C9 C4 120.3(7) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C57 O10 Tb1 93.0(6) . . ?
C11 C10 C6 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C6 C10 H10 119.8 . . ?
C71 O11 Tb2 93.6(5) . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C71 O12 Tb2 90.1(5) . . ?
C13 C12 O13 124.8(6) . . ?
C13 C12 C11 120.7(6) . . ?
O13 C12 C11 114.5(6) . . ?
C12 O13 C14 117.3(6) . . ?
C12 C13 C7 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C7 C13 H13 120.0 . . ?
C26 O14 C28 116.4(4) . . ?
C40 O15 C42 116.3(5) . . ?
O4 C15 O3 119.8(7) . . ?
O4 C15 C16 120.5(7) . . ?
O3 C15 C16 119.7(7) . . ?
O4 C15 Tb1 57.9(4) . . ?
O3 C15 Tb1 61.9(4) . . ?
C16 C15 Tb1 176.4(5) . . ?
C18 C16 C15 107.9(6) . . ?
C18 C16 C17 114.5(6) . . ?
C15 C16 C17 108.7(7) . . ?
C18 C16 H16 108.5 . . ?
C15 C16 H16 108.5 . . ?
C17 C16 H16 108.5 . . ?
C54 O16 C56 115.8(5) . . ?
C68 O17 C70 120.1(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.8(5) . . ?
C19 C18 C16 124.5(6) . . ?
C23 C18 C16 117.6(5) . . ?
C82 O18 C84 116.8(7) . . ?
O1 C1 O2 124.7(8) . . ?
O1 C1 C2 118.1(7) . . ?
O2 C1 C2 117.1(8) . . ?
C4 C2 C3 114.5(6) . . ?
C4 C2 C1 110.3(6) . . ?
C3 C2 C1 108.4(6) . . ?
C4 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 C10 122.0(5) . . ?
C7 C6 C10 118.9(5) . . ?
C29 O6 Tb2 138.3(5) . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 C13 121.6(6) . . ?
C6 C7 C13 119.5(6) . . ?
C43 O7 Tb1 155.2(6) . . ?
C43 O7 Tb2 92.8(5) . . ?
Tb1 O7 Tb2 107.56(19) . . ?
C43 O8 Tb2 94.4(5) . . ?
C9 C8 C7 120.8(7) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C20 122.1(5) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C24 122.7(5) . . ?
C19 C20 C21 119.9(5) . . ?
C24 C20 C21 117.4(5) . . ?
C27 C21 C20 120.7(5) . . ?
C27 C21 C22 122.3(5) . . ?
C20 C21 C22 117.0(5) . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 121.4(5) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C25 C24 C20 120.9(5) . . ?
C25 C24 H24 119.6 . . ?
C20 C24 H24 119.6 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 O14 124.5(5) . . ?
C27 C26 C25 120.6(5) . . ?
O14 C26 C25 114.9(5) . . ?
C26 C27 C21 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C21 C27 H27 120.3 . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 O6 127.3(7) . . ?
O5 C29 C30 117.7(7) . . ?
O6 C29 C30 114.9(7) . . ?
C32 C30 C29 109.2(6) . . ?
C32 C30 C31 112.7(6) . . ?
C29 C30 C31 111.8(6) . . ?
C32 C30 H30 107.6 . . ?
C29 C30 H30 107.6 . . ?
C31 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.7(6) . . ?
C33 C32 C30 121.5(7) . . ?
C37 C32 C30 119.9(6) . . ?
C32 C33 C34 121.7(7) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C38 C34 C35 119.7(7) . . ?
C38 C34 C33 121.7(8) . . ?
C35 C34 C33 118.5(7) . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 C41 120.0(6) . . ?
C36 C35 C41 120.4(6) . . ?
C39 C38 C34 119.4(8) . . ?
C39 C38 H38 120.3 . . ?
C34 C38 H38 120.3 . . ?
C36 C37 C32 121.7(5) . . ?
C36 C37 H37 119.1 . . ?
C32 C37 H37 119.1 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C39 C40 121.1(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 O15 124.4(7) . . ?
C41 C40 C39 122.3(6) . . ?
O15 C40 C39 113.3(6) . . ?
O15 C42 H42A 109.5 . . ?
O15 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O15 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 C35 117.4(7) . . ?
C40 C41 H41 121.3 . . ?
C35 C41 H41 121.3 . . ?
O10 C57 O9 123.4(9) . . ?
O10 C57 C58 117.0(8) . . ?
O9 C57 C58 119.5(9) . . ?
O10 C57 Tb1 61.5(5) . . ?
O9 C57 Tb1 63.3(5) . . ?
C58 C57 Tb1 164.8(6) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 C49 118.2(6) . . ?
C54 C55 H55 120.9 . . ?
C49 C55 H55 120.9 . . ?
C55 C54 O16 124.6(6) . . ?
C55 C54 C53 120.7(5) . . ?
O16 C54 C53 114.7(5) . . ?
C52 C53 C54 121.7(6) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C53 C52 C48 119.3(6) . . ?
C53 C52 H52 120.3 . . ?
C48 C52 H52 120.3 . . ?
C50 C51 C46 121.6(5) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C51 C50 C49 121.7(6) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C55 121.1(5) . . ?
C50 C49 C55 120.9(6) . . ?
C49 C48 C52 118.9(5) . . ?
C49 C48 C47 119.4(5) . . ?
C52 C48 C47 121.7(6) . . ?
C46 C47 C48 121.5(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C46 C51 117.8(5) . . ?
C47 C46 C44 124.0(6) . . ?
C51 C46 C44 118.2(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C44 C43 111.8(6) . . ?
C46 C44 C45 114.1(6) . . ?
C43 C44 C45 107.0(6) . . ?
C46 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
O8 C43 O7 120.8(8) . . ?
O8 C43 C44 120.6(7) . . ?
O7 C43 C44 118.5(8) . . ?
O8 C43 Tb2 59.9(4) . . ?
O7 C43 Tb2 61.0(4) . . ?
C44 C43 Tb2 175.4(6) . . ?
C59 C58 C60 114.1(7) . . ?
C59 C58 C57 113.0(7) . . ?
C60 C58 C57 108.9(6) . . ?
C59 C58 H58 106.8 . . ?
C60 C58 H58 106.8 . . ?
C57 C58 H58 106.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 119.3(8) . . ?
C61 C60 C58 121.9(8) . . ?
C65 C60 C58 118.8(8) . . ?
C60 C61 C62 122.2(9) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 C66 117.8(8) . . ?
C61 C62 C66 122.4(9) . . ?
C62 C63 C64 117.8(7) . . ?
C62 C63 C69 122.4(9) . . ?
C64 C63 C69 119.8(9) . . ?
C65 C64 C63 120.7(8) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C60 120.1(8) . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
C67 C66 C62 118.8(10) . . ?
C67 C66 H66 120.6 . . ?
C62 C66 H66 120.6 . . ?
C66 C67 C68 120.9(10) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C69 C68 O17 125.3(11) . . ?
C69 C68 C67 121.5(9) . . ?
O17 C68 C67 113.2(9) . . ?
C68 C69 C63 118.6(10) . . ?
C68 C69 H69 120.7 . . ?
C63 C69 H69 120.7 . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C108 C107 123.6(8) . . ?
N4 C108 H108 118.2 . . ?
C107 C108 H108 118.2 . . ?
N1 C85 C86 123.3(7) . . ?
N1 C85 H85 118.4 . . ?
C86 C85 H85 118.4 . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83 C77 120.7(7) . . ?
C82 C83 H83 119.7 . . ?
C77 C83 H83 119.7 . . ?
C83 C82 O18 125.9(7) . . ?
C83 C82 C81 119.7(7) . . ?
O18 C82 C81 114.4(8) . . ?
C80 C81 C82 120.6(8) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C81 C80 C76 120.9(7) . . ?
C81 C80 H80 119.6 . . ?
C76 C80 H80 119.6 . . ?
C106 C107 C108 117.6(7) . . ?
C106 C107 H107 121.2 . . ?
C108 C107 H107 121.2 . . ?
C87 C86 C85 119.2(7) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C107 C106 C105 120.8(7) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C86 C87 C88 119.7(7) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C106 C105 C102 117.9(6) . . ?
C106 C105 C104 122.9(7) . . ?
C102 C105 C104 119.1(7) . . ?
C87 C88 C89 117.8(7) . . ?
C87 C88 C91 122.8(7) . . ?
C89 C88 C91 119.4(7) . . ?
N4 C102 C105 121.5(7) . . ?
N4 C102 C101 118.5(7) . . ?
C105 C102 C101 120.0(6) . . ?
N1 C89 C88 122.5(7) . . ?
N1 C89 C90 118.4(6) . . ?
C88 C89 C90 119.1(7) . . ?
C103 C104 C105 120.4(7) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
N2 C90 C93 122.0(7) . . ?
N2 C90 C89 118.1(7) . . ?
C93 C90 C89 119.9(6) . . ?
C104 C103 C100 121.8(7) . . ?
C104 C103 H103 119.1 . . ?
C100 C103 H103 119.1 . . ?
C92 C91 C88 120.7(7) . . ?
C92 C91 H91 119.7 . . ?
C88 C91 H91 119.7 . . ?
N3 C101 C100 121.8(7) . . ?
N3 C101 C102 119.1(7) . . ?
C100 C101 C102 119.1(7) . . ?
C91 C92 C93 122.4(7) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C99 C100 C101 117.9(7) . . ?
C99 C100 C103 122.5(7) . . ?
C101 C100 C103 119.6(7) . . ?
C94 C93 C90 117.8(6) . . ?
C94 C93 C92 123.6(6) . . ?
C90 C93 C92 118.6(6) . . ?
C98 C99 C100 119.9(7) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 H99 120.1 . . ?
C95 C94 C93 119.4(7) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C99 C98 C97 118.2(7) . . ?
C99 C98 H98 120.9 . . ?
C97 C98 H98 120.9 . . ?
C94 C95 C96 118.6(7) . . ?
C94 C95 H95 120.7 . . ?
C96 C95 H95 120.7 . . ?
N3 C97 C98 124.0(7) . . ?
N3 C97 H97 118.0 . . ?
C98 C97 H97 118.0 . . ?
N2 C96 C95 124.3(8) . . ?
N2 C96 H96 117.9 . . ?
C95 C96 H96 117.9 . . ?
C7D N3D C8D 121.7(12) . . ?
C7D N3D C9D 122.5(13) . . ?
C8D N3D C9D 115.7(12) . . ?
O3D C7D N3D 126.4(15) . . ?
O3D C7D H7D 116.8 . . ?
N3D C7D H7D 116.8 . . ?
C78 C79 C74 122.9(7) . . ?
C78 C79 H79 118.6 . . ?
C74 C79 H79 118.6 . . ?
C79 C78 C77 119.8(7) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C77 C76 119.2(7) . . ?
C78 C77 C83 121.8(7) . . ?
C76 C77 C83 119.0(8) . . ?
C80 C76 C77 119.1(7) . . ?
C80 C76 C75 122.1(6) . . ?
C77 C76 C75 118.6(7) . . ?
C74 C75 C76 121.1(6) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C74 C79 118.2(7) . . ?
C75 C74 C72 124.1(7) . . ?
C79 C74 C72 117.5(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C72 C71 108.2(6) . . ?
C74 C72 C73 113.1(6) . . ?
C71 C72 C73 108.8(6) . . ?
C74 C72 H72 108.8 . . ?
C71 C72 H72 108.8 . . ?
C73 C72 H72 108.8 . . ?
O12 C71 O11 122.1(8) . . ?
O12 C71 C72 120.4(8) . . ?
O11 C71 C72 117.3(8) . . ?
O12 C71 Tb2 63.4(4) . . ?
O11 C71 Tb2 59.4(4) . . ?
C72 C71 Tb2 166.6(5) . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C1D N1D C2D 124.8(7) . . ?
C1D N1D C3D 119.8(6) . . ?
C2D N1D C3D 115.3(6) . . ?
O1D C1D N1D 120.3(7) . . ?
O1D C1D H1D 119.8 . . ?
N1D C1D H1D 119.8 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C4D' N2D C5D' 127.4(19) . . ?
C6D N2D C4D 123.3(18) . . ?
C6D N2D C5D 124(2) . . ?
C4D N2D C5D 112.5(13) . . ?
C4D' N2D C6D' 115.3(18) . . ?
C5D' N2D C6D' 117.2(18) . . ?
O2D C4D N2D 123.8(12) . . ?
O2D C4D H4D 118.1 . . ?
N2D C4D H4D 118.1 . . ?
N2D C5D H5DA 109.5 . . ?
N2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
N2D C4D' O2D 117(2) . . ?
N2D C4D' H4D' 121.4 . . ?
O2D C4D' H4D' 121.4 . . ?
N2D C6D' H6DD 109.5 . . ?
N2D C6D' H6DE 109.5 . . ?
H6DD C6D' H6DE 109.5 . . ?
N2D C6D' H6DF 109.5 . . ?
H6DD C6D' H6DF 109.5 . . ?
H6DE C6D' H6DF 109.5 . . ?
N2D C5D' H5DD 109.5 . . ?
N2D C5D' H5DE 109.5 . . ?
H5DD C5D' H5DE 109.5 . . ?
N2D C5D' H5DF 109.5 . . ?
H5DD C5D' H5DF 109.5 . . ?
H5DE C5D' H5DF 109.5 . . ?
H1W O1W H2W 116(8) . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties,Luminescent,chiral'
####################################################################### 
# 
# 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_S-4_Dy
_database_code_depnum_ccdc_archive 'CCDC 1855785'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H117 Dy2 N7 O22'
_chemical_formula_weight         2298.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8193(4)
_cell_length_b                   13.2636(5)
_cell_length_c                   15.7926(6)
_cell_angle_alpha                89.848(2)
_cell_angle_beta                 77.5370(10)
_cell_angle_gamma                84.0550(10)
_cell_volume                     2607.30(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9596
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.40

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.051
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.287
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98017
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         26.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             21267
_reflns_number_gt                19190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.989

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+3.2579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21267
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.12370(2) 0.93610(2) 0.84725(2) 0.01900(10) Uani 1 1 d . . . . .
N1 N 0.2819(6) 0.8200(6) 0.7534(5) 0.0221(9) Uani 1 1 d . . . . .
Dy2 Dy -0.12648(2) 1.08559(2) 0.78477(2) 0.02205(11) Uani 1 1 d . U . . .
N2 N 0.3055(6) 0.9407(6) 0.8866(5) 0.0211(17) Uani 1 1 d . . . . .
O1 O 0.0492(5) 0.8388(6) 0.7570(4) 0.0228(16) Uani 1 1 d . . . . .
O2 O -0.1047(5) 0.9185(6) 0.7309(4) 0.0233(16) Uani 1 1 d . . . . .
O3 O 0.0592(5) 1.0503(5) 0.7391(4) 0.0229(5) Uani 1 1 d . . . . .
O4 O 0.2321(5) 1.0292(6) 0.7319(4) 0.0242(16) Uani 1 1 d . . . . .
O5 O 0.0965(6) 1.1018(6) 0.9034(5) 0.0294(18) Uani 1 1 d . . . . .
C5 C 0.1187(6) 0.7169(7) 0.5225(5) 0.0374(18) Uani 1 1 d . . . . .
H5 H 0.121889 0.649062 0.541895 0.045 Uiso 1 1 calc R U . . .
O6 O -0.0522(6) 1.1847(6) 0.8738(5) 0.0309(18) Uani 1 1 d . . . . .
C6 C 0.1928(7) 0.7424(8) 0.4447(6) 0.040(2) Uani 1 1 d . . . . .
O7 O -0.0618(5) 0.9702(5) 0.8956(4) 0.0229(5) Uani 1 1 d . . . . .
C7 C 0.1837(6) 0.8435(7) 0.4152(5) 0.0374(18) Uani 1 1 d . . . . .
O8 O -0.2349(5) 0.9957(5) 0.9022(5) 0.0245(16) Uani 1 1 d . . . . .
C8 C 0.1032(6) 0.9152(7) 0.4611(5) 0.0375(17) Uani 1 1 d . . . . .
H8 H 0.095665 0.982146 0.440167 0.045 Uiso 1 1 calc R U . . .
O9 O 0.1273(6) 0.7754(6) 0.9172(5) 0.0357(18) Uani 1 1 d . . . . .
C9 C 0.0350(6) 0.8896(6) 0.5362(5) 0.0341(17) Uani 1 1 d . . . . .
H9 H -0.018449 0.939601 0.566277 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2708(7) 0.6705(8) 0.3994(6) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.274499 0.602203 0.417804 0.056 Uiso 1 1 calc R U . . .
O10 O 0.1037(6) 0.9078(6) 1.0059(5) 0.0327(15) Uani 1 1 d . U . . .
O11 O -0.1310(6) 1.2405(6) 0.6988(6) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.3434(7) 0.6985(8) 0.3272(6) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.397006 0.649288 0.296080 0.059 Uiso 1 1 calc R U . . .
O12 O -0.0901(6) 1.0957(6) 0.6280(5) 0.0407(19) Uani 1 1 d . . . . .
C12 C 0.3384(6) 0.7985(8) 0.2997(5) 0.044(2) Uani 1 1 d . . . . .
O13 O 0.4189(5) 0.8151(6) 0.2300(4) 0.0571(7) Uani 1 1 d . . . . .
C13 C 0.2593(6) 0.8715(8) 0.3392(5) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.254332 0.938228 0.317383 0.050 Uiso 1 1 calc R U . . .
O14 O 0.7550(5) 1.1102(6) 0.3383(5) 0.0571(7) Uani 1 1 d . U . . .
O15 O -0.4944(5) 1.4856(6) 1.2822(4) 0.0571(7) Uani 1 1 d . . . . .
O16 O -0.4700(5) 0.4662(6) 0.8156(4) 0.0571(7) Uani 1 1 d . U . . .
O17 O -0.3661(5) 0.7883(6) 1.4462(4) 0.0571(7) Uani 1 1 d . U . . .
O18 O 0.3775(5) 1.1629(6) 0.1670(4) 0.0571(7) Uani 1 1 d . . . . .
N3 N -0.2949(6) 1.1976(6) 0.8661(5) 0.0221(9) Uani 1 1 d . . . . .
N4 N -0.2986(6) 1.0739(7) 0.7301(5) 0.0240(18) Uani 1 1 d . . . . .
C1 C -0.0303(8) 0.8486(9) 0.7209(7) 0.025(3) Uani 1 1 d . . . . .
C2 C -0.0285(7) 0.7641(8) 0.6541(7) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.005025 0.699951 0.674776 0.035 Uiso 1 1 calc R U . . .
C3 C -0.1430(6) 0.7465(7) 0.6455(5) 0.0360(18) Uani 1 1 d . . . . .
H3A H -0.174516 0.805406 0.618634 0.054 Uiso 1 1 calc R U . . .
H3B H -0.187547 0.737054 0.703176 0.054 Uiso 1 1 calc R U . . .
H3C H -0.139704 0.685866 0.609314 0.054 Uiso 1 1 calc DR U . . .
C4 C 0.0424(6) 0.7905(8) 0.5697(5) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.4211(9) 0.9185(9) 0.2008(8) 0.0635(10) Uani 1 1 d . . . . .
H14A H 0.481159 0.921913 0.150916 0.095 Uiso 1 1 calc R U . . .
H14B H 0.430270 0.962407 0.247914 0.095 Uiso 1 1 calc R U . . .
H14C H 0.353487 0.941184 0.183834 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1537(8) 1.0702(8) 0.7054(7) 0.0219(7) Uani 1 1 d . . . . .
C16 C 0.1707(9) 1.1499(9) 0.6342(8) 0.032(3) Uani 1 1 d . . . . .
H16 H 0.114484 1.145033 0.599650 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1465(7) 1.2530(6) 0.6818(6) 0.039(2) Uani 1 1 d . . . . .
H17A H 0.151092 1.307234 0.639304 0.059 Uiso 1 1 calc R U . . .
H17B H 0.198871 1.259351 0.717866 0.059 Uiso 1 1 calc R U . . .
H17C H 0.073954 1.258325 0.718603 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2768(6) 1.1309(7) 0.5735(5) 0.0302(16) Uani 1 1 d . . . . .
C19 C 0.3536(6) 1.1971(6) 0.5629(5) 0.0339(17) Uani 1 1 d . . . . .
H19 H 0.339010 1.259522 0.594775 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4548(6) 1.1741(6) 0.5050(5) 0.0346(17) Uani 1 1 d . . . . .
C21 C 0.4770(6) 1.0837(6) 0.4572(5) 0.0342(17) Uani 1 1 d . . . . .
C24 C 0.5374(7) 1.2407(7) 0.4961(7) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.524705 1.302619 0.528490 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3030(7) 1.0376(8) 0.5255(6) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.252160 0.989289 0.533403 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3964(7) 1.0164(8) 0.4699(6) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.409550 0.954252 0.437741 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6338(7) 1.2153(8) 0.4412(6) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.688370 1.259656 0.436148 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6543(6) 1.1255(7) 0.3923(5) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.7706(8) 1.0323(9) 0.2755(7) 0.0635(10) Uani 1 1 d . U . . .
H28A H 0.708469 1.035754 0.248286 0.095 Uiso 1 1 calc R U . . .
H28B H 0.778541 0.966526 0.303135 0.095 Uiso 1 1 calc R U . . .
H28C H 0.835575 1.040146 0.231235 0.095 Uiso 1 1 calc R U . . .
C27 C 0.5776(7) 1.0591(8) 0.3994(6) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.591752 0.997663 0.366225 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0278(8) 1.1788(8) 0.9087(7) 0.025(2) Uani 1 1 d . . . . .
C30 C 0.0468(8) 1.2712(8) 0.9607(7) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.107764 1.250105 0.989339 0.037 Uiso 1 1 calc R U . . .
C31 C 0.0802(7) 1.3543(7) 0.8988(6) 0.046(2) Uani 1 1 d . . . . .
H31A H 0.152306 1.334398 0.863801 0.069 Uiso 1 1 calc R U . . .
H31B H 0.080599 1.416771 0.931694 0.069 Uiso 1 1 calc R U . . .
H31C H 0.029287 1.365886 0.860661 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0520(6) 1.3019(6) 1.0314(5) 0.0360(13) Uani 1 1 d . . . . .
C33 C -0.1189(7) 1.3884(6) 1.0303(6) 0.0443(13) Uani 1 1 d . . . . .
H33 H -0.102433 1.433064 0.983355 0.053 Uiso 1 1 calc R U . . .
C34 C -0.2110(6) 1.4143(5) 1.0956(5) 0.0290(15) Uani 1 1 d . . . . .
C35 C -0.2362(7) 1.3483(6) 1.1648(6) 0.0412(19) Uani 1 1 d . . . . .
C38 C -0.2833(7) 1.5027(6) 1.0928(5) 0.0387(18) Uani 1 1 d . . . . .
H38 H -0.267467 1.548335 1.046488 0.046 Uiso 1 1 calc R U . . .
C37 C -0.0752(7) 1.2380(7) 1.1013(6) 0.0360(13) Uani 1 1 d . . . . .
H37 H -0.029657 1.177185 1.103056 0.043 Uiso 1 1 calc R U . . .
C36 C -0.1652(9) 1.2620(8) 1.1696(7) 0.0443(13) Uani 1 1 d . . . . .
H36 H -0.177667 1.219766 1.218714 0.053 Uiso 1 1 calc R U . . .
C39 C -0.3740(7) 1.5231(6) 1.1547(6) 0.045(2) Uani 1 1 d . . . . .
H39 H -0.421170 1.582331 1.151279 0.054 Uiso 1 1 calc R U . . .
C40 C -0.3988(7) 1.4567(7) 1.2243(7) 0.051(2) Uani 1 1 d . . . . .
C42 C -0.5145(8) 1.4338(9) 1.3614(7) 0.0635(10) Uani 1 1 d . . . . .
H42A H -0.582433 1.463485 1.398042 0.095 Uiso 1 1 calc R U . . .
H42B H -0.455903 1.439873 1.391337 0.095 Uiso 1 1 calc R U . . .
H42C H -0.519202 1.362009 1.349845 0.095 Uiso 1 1 calc R U . . .
C41 C -0.3312(8) 1.3700(6) 1.2304(6) 0.0443(13) Uani 1 1 d . . . . .
H41 H -0.347998 1.325656 1.277552 0.053 Uiso 1 1 calc R U . . .
C43 C -0.1567(8) 0.9522(8) 0.9298(7) 0.0219(7) Uani 1 1 d . . . . .
C44 C -0.1748(9) 0.8783(9) 1.0028(7) 0.028(2) Uani 1 1 d . . . . .
H44 H -0.104781 0.857322 1.019274 0.034 Uiso 1 1 calc R U . . .
C45 C -0.2541(8) 0.9337(8) 1.0824(5) 0.041(2) Uani 1 1 d . . . . .
H45A H -0.221355 0.990688 1.101494 0.062 Uiso 1 1 calc R U . . .
H45B H -0.269442 0.886077 1.129914 0.062 Uiso 1 1 calc R U . . .
H45C H -0.321158 0.959025 1.065566 0.062 Uiso 1 1 calc R U . . .
C46 C -0.2148(6) 0.7866(6) 0.9699(5) 0.0262(14) Uani 1 1 d . . . . .
C47 C -0.3196(5) 0.7630(5) 0.9932(5) 0.0272(14) Uani 1 1 d . . . . .
H47 H -0.368700 0.801766 1.037881 0.033 Uiso 1 1 calc R U . . .
C48 C -0.3555(5) 0.6827(5) 0.9524(5) 0.0250(14) Uani 1 1 d . . . . .
C49 C -0.2833(6) 0.6259(5) 0.8851(5) 0.0295(15) Uani 1 1 d . . . . .
C52 C -0.4640(6) 0.6601(6) 0.9744(5) 0.0325(16) Uani 1 1 d . . . . .
H52 H -0.513397 0.695404 1.021044 0.039 Uiso 1 1 calc R U . . .
C51 C -0.1424(6) 0.7240(6) 0.9063(5) 0.0324(17) Uani 1 1 d . . . . .
H51 H -0.069136 0.736718 0.891897 0.039 Uiso 1 1 calc R U . . .
C50 C -0.1736(5) 0.6471(6) 0.8652(5) 0.0291(15) Uani 1 1 d . . . . .
H50 H -0.122379 0.606781 0.822949 0.035 Uiso 1 1 calc R U . . .
C53 C -0.4970(6) 0.5865(6) 0.9274(5) 0.0361(17) Uani 1 1 d . . . . .
H53 H -0.569589 0.571574 0.941792 0.043 Uiso 1 1 calc R U . . .
C54 C -0.4250(6) 0.5338(7) 0.8590(6) 0.0419(15) Uani 1 1 d . U . . .
C56 C -0.4006(8) 0.4152(9) 0.7418(7) 0.0635(10) Uani 1 1 d . . . . .
H56A H -0.377633 0.464685 0.697304 0.095 Uiso 1 1 calc R U . . .
H56B H -0.439079 0.365506 0.718418 0.095 Uiso 1 1 calc R U . . .
H56C H -0.337466 0.380268 0.759047 0.095 Uiso 1 1 calc R U . . .
C55 C -0.3191(5) 0.5502(5) 0.8389(5) 0.0299(15) Uani 1 1 d . . . . .
H55 H -0.270041 0.511036 0.794371 0.036 Uiso 1 1 calc R U . . .
C57 C 0.1236(9) 0.8139(8) 0.9912(7) 0.0344(11) Uani 1 1 d . U . . .
C58 C 0.1497(8) 0.7432(8) 1.0630(6) 0.041(2) Uani 1 1 d . . . . .
H58 H 0.175313 0.674043 1.036826 0.050 Uiso 1 1 calc R U . . .
C59 C 0.2426(7) 0.7839(8) 1.0970(6) 0.0546(17) Uani 1 1 d . . . . .
H59A H 0.305689 0.784482 1.049260 0.082 Uiso 1 1 calc R U . . .
H59B H 0.260850 0.740033 1.142842 0.082 Uiso 1 1 calc R U . . .
H59C H 0.219944 0.853008 1.120367 0.082 Uiso 1 1 calc R U . . .
C60 C 0.0480(8) 0.7363(8) 1.1307(6) 0.047(2) Uani 1 1 d . . . . .
C61 C 0.0321(8) 0.7784(9) 1.2120(7) 0.057(2) Uani 1 1 d . . . . .
H61 H 0.088251 0.810104 1.228178 0.069 Uiso 1 1 calc R U . . .
C62 C -0.0693(9) 0.7754(10) 1.2741(6) 0.060(2) Uani 1 1 d . . . . .
C63 C -0.1530(8) 0.7337(9) 1.2466(7) 0.0530(16) Uani 1 1 d . U . . .
C66 C -0.0868(9) 0.8183(13) 1.3571(8) 0.082(3) Uani 1 1 d . . . . .
H66 H -0.030633 0.847837 1.375341 0.098 Uiso 1 1 calc R U . . .
C65 C -0.0343(9) 0.6904(8) 1.1070(6) 0.0475(18) Uani 1 1 d . . . . .
H65 H -0.021960 0.659057 1.051149 0.057 Uiso 1 1 calc R U . . .
C64 C -0.1339(9) 0.6890(9) 1.1624(7) 0.0562(16) Uani 1 1 d . U . . .
H64 H -0.189289 0.658217 1.144070 0.067 Uiso 1 1 calc R U . . .
C67 C -0.1849(10) 0.8177(13) 1.4124(8) 0.083(3) Uani 1 1 d . . . . .
H67 H -0.195136 0.843732 1.469923 0.100 Uiso 1 1 calc R U . . .
C68 C -0.2713(9) 0.7791(10) 1.3852(7) 0.065(2) Uani 1 1 d . . . . .
C70 C -0.4555(8) 0.7520(10) 1.4204(7) 0.0635(10) Uani 1 1 d . U . . .
H70A H -0.470526 0.789905 1.370211 0.095 Uiso 1 1 calc R U . . .
H70B H -0.518621 0.761347 1.468407 0.095 Uiso 1 1 calc R U . . .
H70C H -0.438917 0.679792 1.404635 0.095 Uiso 1 1 calc R U . . .
C71 C -0.1184(9) 1.1866(9) 0.6292(7) 0.0344(11) Uani 1 1 d . U . . .
C72 C -0.1445(9) 1.2317(9) 0.5451(7) 0.053(3) Uani 1 1 d . . . . .
H72 H -0.186789 1.183481 0.521665 0.064 Uiso 1 1 calc R U . . .
C73 C -0.2092(8) 1.3286(8) 0.5592(6) 0.0546(17) Uani 1 1 d . . . . .
H73A H -0.213030 1.358878 0.503117 0.082 Uiso 1 1 calc R U . . .
H73B H -0.176691 1.373698 0.592679 0.082 Uiso 1 1 calc R U . . .
H73C H -0.281776 1.318819 0.591282 0.082 Uiso 1 1 calc R U . . .
C74 C -0.0363(8) 1.2365(8) 0.4765(6) 0.047(2) Uani 1 1 d . . . . .
C75 C -0.0183(8) 1.1815(9) 0.4019(7) 0.057(2) Uani 1 1 d . . . . .
H75 H -0.073028 1.143883 0.390345 0.069 Uiso 1 1 calc R U . . .
C76 C 0.0796(9) 1.1788(10) 0.3412(6) 0.060(2) Uani 1 1 d . . . . .
C77 C 0.1610(8) 1.2326(8) 0.3595(6) 0.0530(16) Uani 1 1 d . U . . .
C80 C 0.1024(9) 1.1205(13) 0.2607(8) 0.082(3) Uani 1 1 d . . . . .
H80 H 0.049639 1.082026 0.246673 0.098 Uiso 1 1 calc R U . . .
C81 C 0.1994(10) 1.1210(13) 0.2053(8) 0.083(3) Uani 1 1 d . . . . .
H81 H 0.212581 1.084990 0.151522 0.100 Uiso 1 1 calc R U . . .
C82 C 0.2813(9) 1.1739(10) 0.2257(7) 0.065(2) Uani 1 1 d . U . . .
C84 C 0.4671(8) 1.2045(9) 0.1842(7) 0.0635(10) Uani 1 1 d . . . . .
H84A H 0.532575 1.171531 0.146478 0.095 Uiso 1 1 calc R U . . .
H84B H 0.470399 1.193765 0.244987 0.095 Uiso 1 1 calc R U . . .
H84C H 0.460927 1.277400 0.173045 0.095 Uiso 1 1 calc R U . . .
C83 C 0.2655(9) 1.2317(10) 0.3019(8) 0.065(3) Uani 1 1 d . U . . .
H83 H 0.320014 1.268285 0.315200 0.078 Uiso 1 1 calc R U . . .
C96 C 0.3164(9) 0.9996(9) 0.9507(7) 0.030(3) Uani 1 1 d . . . . .
H96 H 0.254159 1.037652 0.983761 0.036 Uiso 1 1 calc R U . . .
C85 C 0.2743(7) 0.7639(7) 0.6870(6) 0.024(2) Uani 1 1 d . . . . .
H85 H 0.205054 0.762043 0.674957 0.029 Uiso 1 1 calc R U . . .
C95 C 0.4159(8) 1.0086(8) 0.9721(6) 0.029(2) Uani 1 1 d . . . . .
H95 H 0.419984 1.051296 1.019169 0.035 Uiso 1 1 calc R U . . .
C86 C 0.3611(7) 0.7065(7) 0.6323(6) 0.030(2) Uani 1 1 d . . . . .
H86 H 0.350637 0.667696 0.584921 0.036 Uiso 1 1 calc R U . . .
C94 C 0.5054(7) 0.9563(7) 0.9254(6) 0.027(2) Uani 1 1 d . . . . .
H94 H 0.573296 0.963120 0.938592 0.032 Uiso 1 1 calc R U . . .
C87 C 0.4615(8) 0.7082(7) 0.6494(6) 0.030(2) Uani 1 1 d . . . . .
H87 H 0.521949 0.669863 0.614161 0.036 Uiso 1 1 calc R U . . .
C93 C 0.4978(8) 0.8914(8) 0.8570(6) 0.026(2) Uani 1 1 d . . . . .
C88 C 0.4739(7) 0.7673(8) 0.7197(7) 0.028(2) Uani 1 1 d . . . . .
C89 C 0.3821(7) 0.8228(7) 0.7694(6) 0.024(2) Uani 1 1 d . . . . .
C92 C 0.5883(7) 0.8330(7) 0.8031(6) 0.0252(14) Uani 1 1 d . . . . .
H92 H 0.658023 0.837266 0.813487 0.030 Uiso 1 1 calc R U . . .
C90 C 0.3949(6) 0.8866(7) 0.8397(5) 0.0201(13) Uani 1 1 d . . . . .
C91 C 0.5771(7) 0.7730(7) 0.7388(6) 0.029(2) Uani 1 1 d . . . . .
H91 H 0.638212 0.733723 0.705410 0.034 Uiso 1 1 calc R U . . .
C97 C -0.2936(9) 1.2590(8) 0.9310(8) 0.036(3) Uani 1 1 d . . . . .
H97 H -0.226374 1.266416 0.945213 0.044 Uiso 1 1 calc R U . . .
C98 C -0.3852(8) 1.3137(8) 0.9802(7) 0.036(2) Uani 1 1 d . . . . .
H98 H -0.380604 1.356356 1.027192 0.044 Uiso 1 1 calc R U . . .
C99 C -0.4816(8) 1.3048(8) 0.9593(7) 0.036(2) Uani 1 1 d . . . . .
H99 H -0.544910 1.342146 0.991487 0.043 Uiso 1 1 calc R U . . .
C100 C -0.4877(8) 1.2419(7) 0.8920(7) 0.028(2) Uani 1 1 d . . . . .
C101 C -0.3912(7) 1.1883(7) 0.8456(6) 0.0201(13) Uani 1 1 d . . . . .
C102 C -0.3925(7) 1.1240(7) 0.7727(6) 0.0252(14) Uani 1 1 d . . . . .
C103 C -0.5864(7) 1.2304(7) 0.8649(6) 0.028(2) Uani 1 1 d . . . . .
H103 H -0.651397 1.266720 0.895376 0.034 Uiso 1 1 calc R U . . .
C104 C -0.5885(6) 1.1693(6) 0.7973(5) 0.0250(18) Uani 1 1 d . . . . .
H104 H -0.654858 1.162673 0.781335 0.030 Uiso 1 1 calc R U . . .
C106 C -0.4902(7) 1.0498(7) 0.6774(6) 0.026(2) Uani 1 1 d . . . . .
H106 H -0.554678 1.041289 0.659139 0.032 Uiso 1 1 calc R U . . .
C105 C -0.4927(7) 1.1146(7) 0.7495(6) 0.023(2) Uani 1 1 d . . . . .
C107 C -0.3957(7) 1.0002(7) 0.6346(6) 0.027(2) Uani 1 1 d . . . . .
H107 H -0.393208 0.956425 0.586536 0.032 Uiso 1 1 calc R U . . .
C108 C -0.3010(9) 1.0152(9) 0.6632(7) 0.027(2) Uani 1 1 d . . . . .
H108 H -0.234999 0.980864 0.632422 0.033 Uiso 1 1 calc R U . . .
O1D O 0.1169(6) 0.5153(6) 0.6754(6) 0.078(2) Uani 1 1 d . . . . .
N1D N 0.2416(6) 0.5230(5) 0.7560(6) 0.051(2) Uani 1 1 d . . . . .
C1D C 0.1436(8) 0.5467(7) 0.7415(8) 0.054(2) Uani 1 1 d . . . . .
H1D H 0.092437 0.588743 0.782519 0.065 Uiso 1 1 calc R U . . .
C2D C 0.3222(9) 0.4555(8) 0.7026(9) 0.072(3) Uani 1 1 d . . . . .
H2DA H 0.306273 0.450698 0.644873 0.108 Uiso 1 1 calc R U . . .
H2DB H 0.323486 0.388229 0.728489 0.108 Uiso 1 1 calc R U . . .
H2DC H 0.392319 0.480852 0.697641 0.108 Uiso 1 1 calc R U . . .
C3D C 0.2697(9) 0.5600(8) 0.8326(8) 0.065(3) Uani 1 1 d . . . . .
H3DA H 0.335761 0.593331 0.816127 0.097 Uiso 1 1 calc R U . . .
H3DB H 0.281286 0.503219 0.870451 0.097 Uiso 1 1 calc R U . . .
H3DC H 0.211392 0.608878 0.863426 0.097 Uiso 1 1 calc R U . . .
O3D O 0.6454(8) 0.5382(7) 0.4942(7) 0.089(3) Uani 1 1 d . . . . .
N3D N 0.8243(9) 0.5348(8) 0.4344(9) 0.091(5) Uani 1 1 d D . . . .
C7D C 0.7392(13) 0.5546(9) 0.5011(12) 0.089(5) Uani 1 1 d . . . . .
H7D H 0.749476 0.581298 0.554133 0.107 Uiso 1 1 calc R U . . .
C79 C 0.0420(9) 1.2918(8) 0.4937(6) 0.0475(18) Uani 1 1 d . . . . .
H79 H 0.028645 1.331008 0.545947 0.057 Uiso 1 1 calc R U . . .
C78 C 0.1384(9) 1.2910(9) 0.4368(8) 0.0562(16) Uani 1 1 d . U . . .
H78 H 0.191154 1.330371 0.449417 0.067 Uiso 1 1 calc R U . . .
C8D C 0.8185(14) 0.4829(13) 0.3583(9) 0.100(5) Uani 1 1 d D . . . .
H8DA H 0.744410 0.468049 0.361647 0.120 Uiso 1 1 calc R U . . .
H8DB H 0.865973 0.419297 0.352339 0.120 Uiso 1 1 calc R U . . .
H8DC H 0.840982 0.525135 0.308040 0.120 Uiso 1 1 calc R U . . .
C9D C 0.9281(13) 0.5614(14) 0.4434(13) 0.119(6) Uani 1 1 d . . . . .
H9DA H 0.973489 0.569251 0.385781 0.142 Uiso 1 1 calc R U . . .
H9DB H 0.962388 0.507709 0.474024 0.142 Uiso 1 1 calc R U . . .
H9DC H 0.918695 0.625379 0.476448 0.142 Uiso 1 1 calc R U . . .
O2D O 0.2741(9) 0.4292(9) 0.0246(7) 0.122(3) Uani 1 1 d D . . . .
N2D N 0.1915(11) 0.4673(14) 0.1660(11) 0.122(3) Uani 1 1 d D . . . .
C4D C 0.1938(11) 0.4259(13) 0.0808(8) 0.122(3) Uani 1 1 d D . . . .
H4D H 0.133563 0.396764 0.069336 0.146 Uiso 1 1 calc R U . . .
C6D C 0.0980(14) 0.4714(16) 0.2278(9) 0.122(3) Uani 1 1 d D . . . .
H6DA H 0.042213 0.444986 0.203058 0.146 Uiso 1 1 calc R U . . .
H6DB H 0.109863 0.430237 0.277149 0.146 Uiso 1 1 calc R U . . .
H6DC H 0.075105 0.541829 0.247343 0.146 Uiso 1 1 calc R U . . .
C69 C -0.2547(9) 0.7334(10) 1.3036(7) 0.065(3) Uani 1 1 d . . . . .
H69 H -0.310632 0.702549 1.286378 0.078 Uiso 1 1 calc R U . . .
C5D C 0.2940(12) 0.4963(14) 0.1697(11) 0.122(3) Uani 1 1 d D . . . .
H5DA H 0.345878 0.435746 0.164566 0.183 Uiso 1 1 calc R U . . .
H5DB H 0.289494 0.531252 0.225161 0.183 Uiso 1 1 calc R U . . .
H5DC H 0.317256 0.541813 0.121965 0.183 Uiso 1 1 calc R U . . .
O1W O 0.9050(6) 0.4533(6) 0.6998(7) 0.082(3) Uani 1 1 d D . . . .
H1W H 0.897(10) 0.384(3) 0.711(6) 0.099 Uiso 1 1 d D U . . .
H2W H 0.977(4) 0.468(9) 0.684(7) 0.099 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.331(7) . ?
Dy1 O5 2.336(8) . ?
Dy1 O1 2.337(7) . ?
Dy1 O9 2.398(8) . ?
Dy1 O4 2.455(7) . ?
Dy1 O10 2.494(7) . ?
Dy1 O3 2.497(7) . ?
Dy1 N2 2.545(8) . ?
Dy1 N1 2.597(8) . ?
Dy1 C57 2.788(11) . ?
Dy1 C15 2.842(11) . ?
Dy1 Dy2 3.9024(3) . ?
N1 C85 1.315(13) . ?
N1 C89 1.366(11) . ?
Dy2 O3 2.331(7) . ?
Dy2 O6 2.336(8) . ?
Dy2 O2 2.344(7) . ?
Dy2 O12 2.425(8) . ?
Dy2 O8 2.452(7) . ?
Dy2 O11 2.463(8) . ?
Dy2 O7 2.538(7) . ?
Dy2 N4 2.556(8) . ?
Dy2 N3 2.583(8) . ?
Dy2 C71 2.782(11) . ?
Dy2 C43 2.875(11) . ?
N2 C96 1.320(15) . ?
N2 C90 1.357(12) . ?
O1 C1 1.266(13) . ?
O2 C1 1.243(13) . ?
O3 C15 1.269(12) . ?
O4 C15 1.243(12) . ?
O5 C29 1.268(13) . ?
C5 C4 1.398(11) . ?
C5 C6 1.444(12) . ?
C5 H5 0.9500 . ?
O6 C29 1.261(13) . ?
C6 C10 1.385(12) . ?
C6 C7 1.421(14) . ?
O7 C43 1.267(12) . ?
C7 C8 1.404(11) . ?
C7 C13 1.444(11) . ?
O8 C43 1.264(12) . ?
C8 C9 1.378(11) . ?
C8 H8 0.9500 . ?
O9 C57 1.265(13) . ?
C9 C4 1.418(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(13) . ?
C10 H10 0.9500 . ?
O10 C57 1.257(12) . ?
O11 C71 1.284(14) . ?
C11 C12 1.394(14) . ?
C11 H11 0.9500 . ?
O12 C71 1.220(12) . ?
C12 C13 1.372(12) . ?
C12 O13 1.372(10) . ?
O13 C14 1.446(14) . ?
C13 H13 0.9500 . ?
O14 C26 1.381(10) . ?
O14 C28 1.402(13) . ?
O15 C40 1.381(11) . ?
O15 C42 1.412(12) . ?
O16 C54 1.375(12) . ?
O16 C56 1.428(12) . ?
O17 C68 1.373(12) . ?
O17 C70 1.425(13) . ?
O18 C82 1.368(13) . ?
O18 C84 1.402(12) . ?
N3 C97 1.315(13) . ?
N3 C101 1.360(11) . ?
N4 C108 1.321(14) . ?
N4 C102 1.353(12) . ?
C1 C2 1.536(15) . ?
C2 C4 1.505(13) . ?
C2 C3 1.544(11) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.537(15) . ?
C16 C18 1.484(13) . ?
C16 C17 1.533(15) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.370(11) . ?
C18 C23 1.424(13) . ?
C19 C20 1.421(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(12) . ?
C20 C24 1.431(11) . ?
C21 C22 1.417(11) . ?
C21 C27 1.417(11) . ?
C24 C25 1.359(13) . ?
C24 H24 0.9500 . ?
C23 C22 1.327(12) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.391(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27 0.9500 . ?
C29 C30 1.546(15) . ?
C30 C31 1.505(14) . ?
C30 C32 1.517(13) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.361(11) . ?
C32 C37 1.390(12) . ?
C33 C34 1.402(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(11) . ?
C34 C38 1.424(10) . ?
C35 C36 1.399(12) . ?
C35 C41 1.423(12) . ?
C38 C39 1.351(12) . ?
C38 H38 0.9500 . ?
C37 C36 1.409(14) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C39 C40 1.410(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41 0.9500 . ?
C43 C44 1.506(15) . ?
C44 C46 1.503(13) . ?
C44 C45 1.566(15) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.382(10) . ?
C46 C51 1.415(11) . ?
C47 C48 1.413(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.410(10) . ?
C48 C52 1.421(9) . ?
C49 C55 1.413(11) . ?
C49 C50 1.431(9) . ?
C52 C53 1.382(11) . ?
C52 H52 0.9500 . ?
C51 C50 1.349(11) . ?
C51 H51 0.9500 . ?
C50 H50 0.9500 . ?
C53 C54 1.395(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.367(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55 0.9500 . ?
C57 C58 1.540(14) . ?
C58 C60 1.508(13) . ?
C58 C59 1.553(14) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.367(15) . ?
C60 C65 1.389(15) . ?
C61 C62 1.454(15) . ?
C61 H61 0.9500 . ?
C62 C66 1.395(16) . ?
C62 C63 1.404(15) . ?
C63 C69 1.415(15) . ?
C63 C64 1.419(16) . ?
C66 C67 1.368(16) . ?
C66 H66 0.9500 . ?
C65 C64 1.385(15) . ?
C65 H65 0.9500 . ?
C64 H64 0.9500 . ?
C67 C68 1.413(18) . ?
C67 H67 0.9500 . ?
C68 C69 1.390(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.543(15) . ?
C72 C73 1.446(15) . ?
C72 C74 1.571(14) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.351(15) . ?
C74 C79 1.375(15) . ?
C75 C76 1.403(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.403(15) . ?
C76 C80 1.448(17) . ?
C77 C78 1.406(16) . ?
C77 C83 1.446(15) . ?
C80 C81 1.358(16) . ?
C80 H80 0.9500 . ?
C81 C82 1.414(18) . ?
C81 H81 0.9500 . ?
C82 C83 1.394(18) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 H83 0.9500 . ?
C96 C95 1.405(15) . ?
C96 H96 0.9500 . ?
C85 C86 1.406(14) . ?
C85 H85 0.9500 . ?
C95 C94 1.347(13) . ?
C95 H95 0.9500 . ?
C86 C87 1.373(13) . ?
C86 H86 0.9500 . ?
C94 C93 1.409(13) . ?
C94 H94 0.9500 . ?
C87 C88 1.406(14) . ?
C87 H87 0.9500 . ?
C93 C90 1.411(13) . ?
C93 C92 1.437(13) . ?
C88 C89 1.402(14) . ?
C88 C91 1.428(12) . ?
C89 C90 1.445(12) . ?
C92 C91 1.332(13) . ?
C92 H92 0.9500 . ?
C91 H91 0.9500 . ?
C97 C98 1.394(15) . ?
C97 H97 0.9500 . ?
C98 C99 1.362(13) . ?
C98 H98 0.9500 . ?
C99 C100 1.373(14) . ?
C99 H99 0.9500 . ?
C100 C101 1.415(14) . ?
C100 C103 1.442(13) . ?
C101 C102 1.437(13) . ?
C102 C105 1.428(13) . ?
C103 C104 1.350(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.422(12) . ?
C104 H104 0.9500 . ?
C106 C107 1.356(13) . ?
C106 C105 1.421(13) . ?
C106 H106 0.9500 . ?
C107 C108 1.417(14) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
O1D C1D 1.251(13) . ?
N1D C1D 1.331(12) . ?
N1D C2D 1.420(13) . ?
N1D C3D 1.435(14) . ?
C1D H1D 0.9500 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
O3D C7D 1.271(16) . ?
N3D C7D 1.347(19) . ?
N3D C8D 1.406(12) . ?
N3D C9D 1.447(17) . ?
C7D H7D 0.9500 . ?
C79 C78 1.362(15) . ?
C79 H79 0.9500 . ?
C78 H78 0.9500 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
O2D C4D 1.210(11) . ?
N2D C6D 1.369(12) . ?
N2D C5D 1.418(13) . ?
N2D C4D 1.447(19) . ?
C4D H4D 0.9500 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C69 H69 0.9500 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
O1W H1W 0.945(14) . ?
O1W H2W 0.941(14) . ?

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
O7 Dy1 O5 74.7(2) . . ?
O7 Dy1 O1 74.7(2) . . ?
O5 Dy1 O1 137.5(2) . . ?
O7 Dy1 O9 92.7(3) . . ?
O5 Dy1 O9 131.4(3) . . ?
O1 Dy1 O9 78.7(3) . . ?
O7 Dy1 O4 124.1(2) . . ?
O5 Dy1 O4 77.1(3) . . ?
O1 Dy1 O4 96.8(2) . . ?
O9 Dy1 O4 140.7(2) . . ?
O7 Dy1 O10 79.0(2) . . ?
O5 Dy1 O10 78.0(3) . . ?
O1 Dy1 O10 123.5(3) . . ?
O9 Dy1 O10 53.5(3) . . ?
O4 Dy1 O10 138.8(2) . . ?
O7 Dy1 O3 73.2(2) . . ?
O5 Dy1 O3 71.8(3) . . ?
O1 Dy1 O3 71.6(2) . . ?
O9 Dy1 O3 149.6(2) . . ?
O4 Dy1 O3 52.3(2) . . ?
O10 Dy1 O3 143.2(2) . . ?
O7 Dy1 N2 145.3(2) . . ?
O5 Dy1 N2 82.2(3) . . ?
O1 Dy1 N2 137.1(3) . . ?
O9 Dy1 N2 83.3(3) . . ?
O4 Dy1 N2 73.6(2) . . ?
O10 Dy1 N2 71.0(3) . . ?
O3 Dy1 N2 123.5(2) . . ?
O7 Dy1 N1 147.1(2) . . ?
O5 Dy1 N1 136.5(3) . . ?
O1 Dy1 N1 73.4(2) . . ?
O9 Dy1 N1 73.6(3) . . ?
O4 Dy1 N1 67.8(2) . . ?
O10 Dy1 N1 112.9(3) . . ?
O3 Dy1 N1 103.5(2) . . ?
N2 Dy1 N1 64.2(3) . . ?
O7 Dy1 C57 87.9(3) . . ?
O5 Dy1 C57 104.7(3) . . ?
O1 Dy1 C57 102.9(3) . . ?
O9 Dy1 C57 26.9(3) . . ?
O4 Dy1 C57 146.1(3) . . ?
O10 Dy1 C57 26.8(3) . . ?
O3 Dy1 C57 161.1(3) . . ?
N2 Dy1 C57 73.1(3) . . ?
N1 Dy1 C57 91.8(3) . . ?
O7 Dy1 C15 98.9(3) . . ?
O5 Dy1 C15 72.0(3) . . ?
O1 Dy1 C15 84.4(3) . . ?
O9 Dy1 C15 156.2(3) . . ?
O4 Dy1 C15 25.8(2) . . ?
O10 Dy1 C15 149.3(3) . . ?
O3 Dy1 C15 26.5(3) . . ?
N2 Dy1 C15 98.2(3) . . ?
N1 Dy1 C15 85.6(3) . . ?
C57 Dy1 C15 171.2(3) . . ?
O7 Dy1 Dy2 38.59(17) . . ?
O5 Dy1 Dy2 69.05(18) . . ?
O1 Dy1 Dy2 68.59(17) . . ?
O9 Dy1 Dy2 126.04(18) . . ?
O4 Dy1 Dy2 86.31(16) . . ?
O10 Dy1 Dy2 114.19(17) . . ?
O3 Dy1 Dy2 34.65(15) . . ?
N2 Dy1 Dy2 148.11(19) . . ?
N1 Dy1 Dy2 130.46(17) . . ?
C57 Dy1 Dy2 126.5(2) . . ?
C15 Dy1 Dy2 60.6(2) . . ?
C85 N1 C89 116.9(8) . . ?
C85 N1 Dy1 124.7(6) . . ?
C89 N1 Dy1 118.2(6) . . ?
O3 Dy2 O6 74.2(3) . . ?
O3 Dy2 O2 76.5(2) . . ?
O6 Dy2 O2 138.9(2) . . ?
O3 Dy2 O12 74.6(3) . . ?
O6 Dy2 O12 123.9(3) . . ?
O2 Dy2 O12 73.5(3) . . ?
O3 Dy2 O8 123.4(2) . . ?
O6 Dy2 O8 96.3(3) . . ?
O2 Dy2 O8 76.7(2) . . ?
O12 Dy2 O8 139.8(3) . . ?
O3 Dy2 O11 93.0(3) . . ?
O6 Dy2 O11 83.6(3) . . ?
O2 Dy2 O11 126.2(3) . . ?
O12 Dy2 O11 53.0(3) . . ?
O8 Dy2 O11 142.3(2) . . ?
O3 Dy2 O7 72.5(2) . . ?
O6 Dy2 O7 72.2(3) . . ?
O2 Dy2 O7 71.9(2) . . ?
O12 Dy2 O7 136.6(2) . . ?
O8 Dy2 O7 52.0(2) . . ?
O11 Dy2 O7 154.3(2) . . ?
O3 Dy2 N4 140.3(3) . . ?
O6 Dy2 N4 141.7(3) . . ?
O2 Dy2 N4 77.2(3) . . ?
O12 Dy2 N4 69.7(3) . . ?
O8 Dy2 N4 77.8(2) . . ?
O11 Dy2 N4 79.3(3) . . ?
O7 Dy2 N4 125.4(3) . . ?
O3 Dy2 N3 151.7(2) . . ?
O6 Dy2 N3 78.8(2) . . ?
O2 Dy2 N3 131.2(2) . . ?
O12 Dy2 N3 115.2(3) . . ?
O8 Dy2 N3 67.6(2) . . ?
O11 Dy2 N3 75.6(3) . . ?
O7 Dy2 N3 107.1(2) . . ?
N4 Dy2 N3 63.9(3) . . ?
O3 Dy2 C71 86.1(3) . . ?
O6 Dy2 C71 107.2(3) . . ?
O2 Dy2 C71 98.7(3) . . ?
O12 Dy2 C71 26.0(3) . . ?
O8 Dy2 C71 146.8(3) . . ?
O11 Dy2 C71 27.5(3) . . ?
O7 Dy2 C71 158.0(3) . . ?
N4 Dy2 C71 69.2(3) . . ?
N3 Dy2 C71 94.0(3) . . ?
O3 Dy2 C43 97.9(3) . . ?
O6 Dy2 C43 84.4(3) . . ?
O2 Dy2 C43 71.8(3) . . ?
O12 Dy2 C43 145.3(3) . . ?
O8 Dy2 C43 25.9(2) . . ?
O11 Dy2 C43 161.0(3) . . ?
O7 Dy2 C43 26.1(3) . . ?
N4 Dy2 C43 101.4(3) . . ?
N3 Dy2 C43 87.6(3) . . ?
C71 Dy2 C43 168.3(3) . . ?
O3 Dy2 Dy1 37.53(17) . . ?
O6 Dy2 Dy1 69.14(18) . . ?
O2 Dy2 Dy1 70.02(17) . . ?
O12 Dy2 Dy1 107.65(18) . . ?
O8 Dy2 Dy1 86.40(16) . . ?
O11 Dy2 Dy1 127.48(18) . . ?
O7 Dy2 Dy1 34.96(15) . . ?
N4 Dy2 Dy1 146.1(2) . . ?
N3 Dy2 Dy1 135.94(18) . . ?
C71 Dy2 Dy1 123.5(2) . . ?
C43 Dy2 Dy1 60.6(2) . . ?
C96 N2 C90 118.1(9) . . ?
C96 N2 Dy1 120.8(7) . . ?
C90 N2 Dy1 121.0(6) . . ?
C1 O1 Dy1 137.3(7) . . ?
C1 O2 Dy2 134.1(7) . . ?
C15 O3 Dy2 155.5(7) . . ?
C15 O3 Dy1 92.1(6) . . ?
Dy2 O3 Dy1 107.8(3) . . ?
C15 O4 Dy1 94.8(6) . . ?
C29 O5 Dy1 138.5(7) . . ?
C4 C5 C6 121.2(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C29 O6 Dy2 138.5(7) . . ?
C10 C6 C7 120.4(9) . . ?
C10 C6 C5 121.3(10) . . ?
C7 C6 C5 118.3(7) . . ?
C43 O7 Dy1 157.1(7) . . ?
C43 O7 Dy2 92.0(6) . . ?
Dy1 O7 Dy2 106.4(3) . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 C13 121.0(8) . . ?
C6 C7 C13 119.2(8) . . ?
C43 O8 Dy2 96.1(6) . . ?
C9 C8 C7 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C57 O9 Dy1 94.0(7) . . ?
C8 C9 C4 121.7(7) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C11 C10 C6 119.7(10) . . ?
C11 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
C57 O10 Dy1 89.7(6) . . ?
C71 O11 Dy2 90.2(6) . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C71 O12 Dy2 93.6(7) . . ?
C13 C12 O13 124.4(9) . . ?
C13 C12 C11 122.3(8) . . ?
O13 C12 C11 113.3(8) . . ?
C12 O13 C14 116.1(8) . . ?
C12 C13 C7 117.8(9) . . ?
C12 C13 H13 121.1 . . ?
C7 C13 H13 121.1 . . ?
C26 O14 C28 116.4(8) . . ?
C40 O15 C42 117.2(8) . . ?
C54 O16 C56 116.3(7) . . ?
C68 O17 C70 115.9(9) . . ?
C82 O18 C84 120.7(9) . . ?
C97 N3 C101 117.8(9) . . ?
C97 N3 Dy2 122.8(7) . . ?
C101 N3 Dy2 119.1(6) . . ?
C108 N4 C102 117.7(9) . . ?
C108 N4 Dy2 122.0(7) . . ?
C102 N4 Dy2 120.2(6) . . ?
O2 C1 O1 128.2(10) . . ?
O2 C1 C2 118.1(9) . . ?
O1 C1 C2 113.7(9) . . ?
C4 C2 C1 108.1(8) . . ?
C4 C2 C3 113.2(8) . . ?
C1 C2 C3 111.7(8) . . ?
C4 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.1(8) . . ?
C5 C4 C2 120.3(9) . . ?
C9 C4 C2 121.6(8) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 120.7(10) . . ?
O4 C15 C16 119.8(9) . . ?
O3 C15 C16 119.4(9) . . ?
O4 C15 Dy1 59.4(5) . . ?
O3 C15 Dy1 61.4(5) . . ?
C16 C15 Dy1 175.1(8) . . ?
C18 C16 C17 116.2(9) . . ?
C18 C16 C15 112.5(9) . . ?
C17 C16 C15 105.7(9) . . ?
C18 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C15 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.4(7) . . ?
C19 C18 C16 123.5(9) . . ?
C23 C18 C16 119.0(8) . . ?
C18 C19 C20 121.1(8) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 C24 118.2(7) . . ?
C19 C20 C24 121.6(8) . . ?
C20 C21 C22 117.5(7) . . ?
C20 C21 C27 121.0(7) . . ?
C22 C21 C27 121.5(8) . . ?
C25 C24 C20 120.0(9) . . ?
C25 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
C22 C23 C18 121.8(8) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C23 C22 C21 121.9(9) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 O14 124.3(9) . . ?
C27 C26 C25 120.6(8) . . ?
O14 C26 C25 115.1(8) . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 C21 118.9(9) . . ?
C26 C27 H27 120.6 . . ?
C21 C27 H27 120.6 . . ?
O6 C29 O5 124.5(10) . . ?
O6 C29 C30 119.1(9) . . ?
O5 C29 C30 116.4(9) . . ?
C31 C30 C32 114.3(8) . . ?
C31 C30 C29 109.0(8) . . ?
C32 C30 C29 109.8(8) . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C29 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.2(8) . . ?
C33 C32 C30 123.8(8) . . ?
C37 C32 C30 118.0(8) . . ?
C32 C33 C34 122.9(8) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 118.9(7) . . ?
C33 C34 C38 123.0(7) . . ?
C35 C34 C38 118.1(7) . . ?
C36 C35 C34 119.1(8) . . ?
C36 C35 C41 120.4(8) . . ?
C34 C35 C41 120.5(7) . . ?
C39 C38 C34 121.5(8) . . ?
C39 C38 H38 119.3 . . ?
C34 C38 H38 119.3 . . ?
C32 C37 C36 121.1(8) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C35 C36 C37 119.6(9) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C39 C40 120.2(8) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
O15 C40 C41 124.9(9) . . ?
O15 C40 C39 114.4(8) . . ?
C41 C40 C39 120.7(8) . . ?
O15 C42 H42A 109.5 . . ?
O15 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O15 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 C35 119.0(8) . . ?
C40 C41 H41 120.5 . . ?
C35 C41 H41 120.5 . . ?
O8 C43 O7 119.8(10) . . ?
O8 C43 C44 120.7(9) . . ?
O7 C43 C44 119.5(9) . . ?
O8 C43 Dy2 58.0(5) . . ?
O7 C43 Dy2 61.9(5) . . ?
C44 C43 Dy2 176.8(7) . . ?
C46 C44 C43 107.8(8) . . ?
C46 C44 C45 114.3(8) . . ?
C43 C44 C45 108.1(9) . . ?
C46 C44 H44 108.9 . . ?
C43 C44 H44 108.9 . . ?
C45 C44 H44 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.6(7) . . ?
C47 C46 C44 124.4(8) . . ?
C51 C46 C44 117.8(7) . . ?
C46 C47 C48 121.8(7) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C49 C48 C47 119.3(6) . . ?
C49 C48 C52 118.7(7) . . ?
C47 C48 C52 121.9(7) . . ?
C48 C49 C55 120.4(6) . . ?
C48 C49 C50 118.3(7) . . ?
C55 C49 C50 121.2(7) . . ?
C53 C52 C48 119.5(7) . . ?
C53 C52 H52 120.2 . . ?
C48 C52 H52 120.2 . . ?
C50 C51 C46 122.4(7) . . ?
C50 C51 H51 118.8 . . ?
C46 C51 H51 118.8 . . ?
C51 C50 C49 120.3(7) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C53 C54 120.7(7) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 O16 124.4(8) . . ?
C55 C54 C53 121.2(9) . . ?
O16 C54 C53 114.4(7) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 C49 119.2(8) . . ?
C54 C55 H55 120.4 . . ?
C49 C55 H55 120.4 . . ?
O10 C57 O9 121.7(10) . . ?
O10 C57 C58 119.9(10) . . ?
O9 C57 C58 118.3(9) . . ?
O10 C57 Dy1 63.5(6) . . ?
O9 C57 Dy1 59.1(6) . . ?
C58 C57 Dy1 167.7(7) . . ?
C60 C58 C57 108.6(8) . . ?
C60 C58 C59 114.9(8) . . ?
C57 C58 C59 107.9(8) . . ?
C60 C58 H58 108.4 . . ?
C57 C58 H58 108.4 . . ?
C59 C58 H58 108.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 119.5(10) . . ?
C61 C60 C58 122.5(10) . . ?
C65 C60 C58 118.0(9) . . ?
C60 C61 C62 121.0(10) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C66 C62 C63 120.0(11) . . ?
C66 C62 C61 121.7(10) . . ?
C63 C62 C61 118.2(10) . . ?
C62 C63 C69 120.1(11) . . ?
C62 C63 C64 119.6(10) . . ?
C69 C63 C64 120.3(11) . . ?
C67 C66 C62 119.9(12) . . ?
C67 C66 H66 120.1 . . ?
C62 C66 H66 120.1 . . ?
C64 C65 C60 121.8(10) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C65 C64 C63 119.7(9) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C67 C68 121.0(12) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
O17 C68 C69 125.8(11) . . ?
O17 C68 C67 114.4(11) . . ?
C69 C68 C67 119.8(11) . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O12 C71 O11 121.2(10) . . ?
O12 C71 C72 116.9(10) . . ?
O11 C71 C72 121.8(10) . . ?
O12 C71 Dy2 60.4(6) . . ?
O11 C71 Dy2 62.3(6) . . ?
C72 C71 Dy2 164.2(8) . . ?
C73 C72 C71 113.0(9) . . ?
C73 C72 C74 112.7(9) . . ?
C71 C72 C74 108.7(8) . . ?
C73 C72 H72 107.4 . . ?
C71 C72 H72 107.4 . . ?
C74 C72 H72 107.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 119.9(9) . . ?
C75 C74 C72 119.4(10) . . ?
C79 C74 C72 120.6(10) . . ?
C74 C75 C76 121.3(10) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C77 119.1(10) . . ?
C75 C76 C80 123.1(11) . . ?
C77 C76 C80 117.9(10) . . ?
C76 C77 C78 118.0(9) . . ?
C76 C77 C83 122.8(11) . . ?
C78 C77 C83 119.2(11) . . ?
C81 C80 C76 119.7(13) . . ?
C81 C80 H80 120.2 . . ?
C76 C80 H80 120.2 . . ?
C80 C81 C82 121.7(13) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
O18 C82 C83 122.3(11) . . ?
O18 C82 C81 115.7(11) . . ?
C83 C82 C81 121.9(11) . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83 C77 116.0(11) . . ?
C82 C83 H83 122.0 . . ?
C77 C83 H83 122.0 . . ?
N2 C96 C95 122.9(10) . . ?
N2 C96 H96 118.5 . . ?
C95 C96 H96 118.5 . . ?
N1 C85 C86 124.9(9) . . ?
N1 C85 H85 117.6 . . ?
C86 C85 H85 117.6 . . ?
C94 C95 C96 119.6(10) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C87 C86 C85 118.0(9) . . ?
C87 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
C95 C94 C93 119.5(9) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C86 C87 C88 119.3(9) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C94 C93 C90 117.3(9) . . ?
C94 C93 C92 123.9(9) . . ?
C90 C93 C92 118.8(9) . . ?
C89 C88 C87 118.1(9) . . ?
C89 C88 C91 120.7(10) . . ?
C87 C88 C91 121.2(9) . . ?
N1 C89 C88 122.8(9) . . ?
N1 C89 C90 118.8(8) . . ?
C88 C89 C90 118.3(8) . . ?
C91 C92 C93 121.7(9) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
N2 C90 C93 122.5(9) . . ?
N2 C90 C89 117.6(8) . . ?
C93 C90 C89 119.9(8) . . ?
C92 C91 C88 120.6(9) . . ?
C92 C91 H91 119.7 . . ?
C88 C91 H91 119.7 . . ?
N3 C97 C98 123.6(10) . . ?
N3 C97 H97 118.2 . . ?
C98 C97 H97 118.2 . . ?
C99 C98 C97 118.5(10) . . ?
C99 C98 H98 120.7 . . ?
C97 C98 H98 120.7 . . ?
C98 C99 C100 120.3(10) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 H99 119.8 . . ?
C99 C100 C101 117.8(9) . . ?
C99 C100 C103 123.4(10) . . ?
C101 C100 C103 118.8(9) . . ?
N3 C101 C100 121.9(9) . . ?
N3 C101 C102 118.0(8) . . ?
C100 C101 C102 120.1(8) . . ?
N4 C102 C105 122.9(9) . . ?
N4 C102 C101 118.4(8) . . ?
C105 C102 C101 118.7(8) . . ?
C104 C103 C100 121.5(8) . . ?
C104 C103 H103 119.3 . . ?
C100 C103 H103 119.3 . . ?
C103 C104 C105 120.9(8) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C107 C106 C105 120.1(9) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 C104 123.2(8) . . ?
C106 C105 C102 116.7(8) . . ?
C104 C105 C102 120.1(9) . . ?
C106 C107 C108 118.5(9) . . ?
C106 C107 H107 120.8 . . ?
C108 C107 H107 120.8 . . ?
N4 C108 C107 124.0(10) . . ?
N4 C108 H108 118.0 . . ?
C107 C108 H108 118.0 . . ?
C1D N1D C2D 124.0(10) . . ?
C1D N1D C3D 120.6(9) . . ?
C2D N1D C3D 115.2(9) . . ?
O1D C1D N1D 121.9(11) . . ?
O1D C1D H1D 119.1 . . ?
N1D C1D H1D 119.1 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C7D N3D C8D 122.8(13) . . ?
C7D N3D C9D 118.9(14) . . ?
C8D N3D C9D 118.2(14) . . ?
O3D C7D N3D 121.1(14) . . ?
O3D C7D H7D 119.5 . . ?
N3D C7D H7D 119.5 . . ?
C78 C79 C74 120.7(10) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C79 C78 C77 121.0(10) . . ?
C79 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C6D N2D C5D 131.0(19) . . ?
C6D N2D C4D 118.8(14) . . ?
C5D N2D C4D 110.1(11) . . ?
O2D C4D N2D 118.6(14) . . ?
O2D C4D H4D 120.7 . . ?
N2D C4D H4D 120.7 . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C68 C69 C63 118.9(11) . . ?
C68 C69 H69 120.5 . . ?
C63 C69 H69 120.5 . . ?
N2D C5D H5DA 109.5 . . ?
N2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
H1W O1W H2W 114(10) . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties,Luminescent,chiral'
####################################################################### 
# 
# 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_R-4_Dy
_database_code_depnum_ccdc_archive 'CCDC 1855780'
_audit_update_record             
;
2018-11-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H94 Dy2 N4 O18, 3(C3 H7 N O), H2 O'
_chemical_formula_sum            'C117 H117 Dy2 N7 O22'
_chemical_formula_weight         2298.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8163(5)
_cell_length_b                   13.2907(7)
_cell_length_c                   15.8134(8)
_cell_angle_alpha                89.888(2)
_cell_angle_beta                 77.570(2)
_cell_angle_gamma                84.163(2)
_cell_volume                     2616.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.32

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    1.493
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15029
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         23.315
_diffrn_reflns_theta_full        23.315
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15029
_reflns_number_gt                14193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           
;
_vrf_THETM01_R-4_Dy              
;
PROBLEM: The value of sine(theta_max)/wavelength is 0.5569, because
crystals were poorly diffracting at high angles.
RESPONSE: This poor diffraction is likely related to the crystal size. Other 
attempts of crystallization were done, but no single crystals of better quality 
were obtained.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         15029
_refine_ls_number_parameters     1223
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      13.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.72879(2) 0.40221(2) 0.45293(2) 0.02104(9) Uani 1 1 d . . . . .
N1 N 0.8966(5) 0.2893(5) 0.3723(4) 0.0213(14) Uani 1 1 d . . . . .
O1 O 0.6534(5) 0.3029(4) 0.3641(4) 0.0300(15) Uani 1 1 d . . . . .
Dy2 Dy 0.47852(2) 0.55118(2) 0.39062(2) 0.01880(9) Uani 1 1 d . . . . .
N2 N 0.9010(5) 0.4135(5) 0.5078(4) 0.0260(15) Uani 1 1 d . . . . .
O2 O 0.5054(4) 0.3864(4) 0.3336(4) 0.0274(14) Uani 1 1 d . . . . .
O3 O 0.6635(4) 0.5173(4) 0.3426(3) 0.0187(13) Uani 1 1 d . . . . .
N3 N 0.3207(5) 0.6662(5) 0.4843(4) 0.0199(10) Uani 1 1 d . . . . .
O4 O 0.8371(4) 0.4914(4) 0.3353(4) 0.0240(13) Uani 1 1 d . . . . .
N4 N 0.2976(5) 0.5455(5) 0.3512(4) 0.0199(10) Uani 1 1 d . . . . .
O5 O 0.7075(4) 0.5715(4) 0.5062(4) 0.0225(13) Uani 1 1 d . . . . .
C5 C 0.7201(5) 0.0986(4) 0.2079(4) 0.0379(10) Uani 1 1 d . . . . .
H5 H 0.702758 0.053135 0.254058 0.046 Uiso 1 1 calc R U . . .
O9 O 0.7343(5) 0.2477(4) 0.5403(4) 0.0370(16) Uani 1 1 d D . . . .
C9 C 0.6807(6) 0.2498(6) 0.1354(5) 0.0379(10) Uani 1 1 d . . . . .
H9 H 0.638361 0.312612 0.134316 0.046 Uiso 1 1 calc R U . . .
O10 O 0.6924(5) 0.3919(5) 0.6093(4) 0.0393(15) Uani 1 1 d . . . . .
C10 C 0.8846(5) -0.0154(4) 0.1458(4) 0.0338(14) Uani 1 1 d . . . . .
H10 H 0.868872 -0.060520 0.192369 0.041 Uiso 1 1 calc R U . . .
O13 O 1.0951(4) -0.0008(4) -0.0435(3) 0.0522(9) Uani 1 1 d . . . . .
C13 C 0.9332(6) 0.1152(5) 0.0078(5) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.951000 0.159070 -0.039484 0.057 Uiso 1 1 calc R U . . .
O14 O 1.0723(3) 1.0214(3) 0.4211(3) 0.0409(10) Uani 1 1 d . . . . .
O15 O 0.1852(4) 0.6713(4) 1.0076(3) 0.0522(9) Uani 1 1 d . . . . .
C15 C 0.7579(7) 0.5352(6) 0.3078(6) 0.0214(7) Uani 1 1 d . . . . .
C16 C 0.7755(7) 0.6107(6) 0.2355(6) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.705572 0.631642 0.218880 0.031 Uiso 1 1 calc R U . . .
O16 O -0.1523(4) 0.3766(3) 0.8996(3) 0.0446(11) Uani 1 1 d . . . . .
O17 O 0.2249(4) 0.3235(4) 1.0712(3) 0.0531(10) Uani 1 1 d . . . . .
C17 C 0.8557(6) 0.5561(6) 0.1562(5) 0.0374(17) Uani 1 1 d . . . . .
H17A H 0.824757 0.497309 0.138184 0.056 Uiso 1 1 calc R U . . .
H17B H 0.923630 0.533690 0.172707 0.056 Uiso 1 1 calc R U . . .
H17C H 0.868739 0.603026 0.108119 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8163(5) 0.7014(4) 0.2681(4) 0.0263(13) Uani 1 1 d . . . . .
O18 O 0.9688(4) 0.6986(4) -0.2089(3) 0.0531(10) Uani 1 1 d . . . . .
C1 C 0.5753(7) 0.3095(7) 0.3291(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.5562(6) 0.2165(6) 0.2787(5) 0.0276(19) Uani 1 1 d . . . . .
H2 H 0.495418 0.237748 0.249908 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5216(5) 0.1334(5) 0.3390(4) 0.0440(16) Uani 1 1 d . . . . .
H3A H 0.524498 0.070800 0.305535 0.066 Uiso 1 1 calc R U . . .
H3B H 0.447869 0.151888 0.371456 0.066 Uiso 1 1 calc R U . . .
H3C H 0.569634 0.123128 0.379461 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6540(5) 0.1859(4) 0.2076(4) 0.0274(13) Uani 1 1 d . . . . .
C6 C 0.8126(5) 0.0733(4) 0.1431(4) 0.0281(13) Uani 1 1 d . . . . .
O6 O 0.5524(4) 0.6485(4) 0.4809(3) 0.0225(13) Uani 1 1 d . . . . .
O7 O 0.5428(4) 0.4369(4) 0.4983(4) 0.0234(14) Uani 1 1 d . . . . .
O8 O 0.3703(4) 0.4576(4) 0.5054(3) 0.0220(13) Uani 1 1 d . . . . .
C8 C 0.7651(6) 0.2238(6) 0.0678(6) 0.0379(10) Uani 1 1 d . . . . .
H8 H 0.774384 0.262883 0.016875 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8384(6) 0.1390(5) 0.0734(5) 0.0410(16) Uani 1 1 d . . . . .
O11 O 0.4766(5) 0.7122(4) 0.3209(4) 0.0337(14) Uani 1 1 d . . . . .
C11 C 0.9750(5) -0.0366(5) 0.0831(4) 0.0425(16) Uani 1 1 d . . . . .
H11 H 1.022333 -0.095558 0.086616 0.051 Uiso 1 1 calc R U . . .
O12 O 0.4988(5) 0.5783(5) 0.2316(4) 0.0346(14) Uani 1 1 d . . . . .
C12 C 0.9985(6) 0.0282(5) 0.0137(5) 0.0484(18) Uani 1 1 d . . . . .
C14 C 1.1154(6) 0.0539(6) -0.1231(5) 0.0579(11) Uani 1 1 d . . . . .
H14A H 1.186796 0.029830 -0.157452 0.087 Uiso 1 1 calc R U . . .
H14B H 1.112434 0.126272 -0.110040 0.087 Uiso 1 1 calc R U . . .
H14C H 1.060925 0.042635 -0.156088 0.087 Uiso 1 1 calc R U . . .
C19 C 0.9209(4) 0.7252(4) 0.2446(4) 0.0272(13) Uani 1 1 d . . . . .
H19 H 0.969378 0.687004 0.199339 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9585(4) 0.8042(4) 0.2856(4) 0.0229(12) Uani 1 1 d . . . . .
C21 C 0.8857(5) 0.8619(4) 0.3531(4) 0.0279(13) Uani 1 1 d . . . . .
C22 C 0.7768(4) 0.8407(4) 0.3724(4) 0.0269(13) Uani 1 1 d . . . . .
H22 H 0.725782 0.881471 0.414236 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7435(5) 0.7622(5) 0.3317(5) 0.0348(16) Uani 1 1 d . . . . .
H23 H 0.670481 0.748894 0.346817 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0655(5) 0.8284(4) 0.2644(4) 0.0337(14) Uani 1 1 d . . . . .
H24 H 1.115330 0.793001 0.218249 0.040 Uiso 1 1 calc R U . . .
C25 C 1.0980(5) 0.9018(5) 0.3094(4) 0.0386(16) Uani 1 1 d . . . . .
H25 H 1.170178 0.917588 0.293374 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0273(5) 0.9551(4) 0.3793(4) 0.0321(14) Uani 1 1 d . . . . .
C27 C 0.9225(4) 0.9373(4) 0.3994(4) 0.0287(13) Uani 1 1 d . . . . .
H27 H 0.873765 0.975508 0.444501 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0043(5) 1.0726(5) 0.4947(4) 0.0412(16) Uani 1 1 d . . . . .
H28A H 1.045943 1.116188 0.521536 0.062 Uiso 1 1 calc R U . . .
H28B H 0.974727 1.022941 0.536633 0.062 Uiso 1 1 calc R U . . .
H28C H 0.945500 1.114056 0.476700 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6333(7) 0.6400(6) 0.5171(5) 0.019(2) Uani 1 1 d . . . . .
C30 C 0.6322(6) 0.7225(6) 0.5842(5) 0.0271(19) Uani 1 1 d . . . . .
H30 H 0.599204 0.786807 0.563556 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7453(5) 0.7397(5) 0.5921(4) 0.0385(15) Uani 1 1 d . . . . .
H31A H 0.786145 0.759652 0.535973 0.058 Uiso 1 1 calc R U . . .
H31B H 0.780893 0.677044 0.610127 0.058 Uiso 1 1 calc R U . . .
H31C H 0.741562 0.793376 0.635350 0.058 Uiso 1 1 calc DR U . . .
C32 C 0.5598(5) 0.6970(5) 0.6682(4) 0.0342(16) Uani 1 1 d . . . . .
C33 C 0.4827(5) 0.7708(5) 0.7152(4) 0.0385(15) Uani 1 1 d . . . . .
H33 H 0.479648 0.838783 0.696339 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4080(5) 0.7436(6) 0.7919(5) 0.0362(18) Uani 1 1 d . . . . .
C35 C 0.4186(5) 0.6437(5) 0.8220(4) 0.0386(15) Uani 1 1 d . . . . .
C38 C 0.3306(6) 0.8169(6) 0.8373(5) 0.0421(18) Uani 1 1 d . . . . .
H38 H 0.326992 0.885112 0.819152 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5664(5) 0.5989(5) 0.7012(4) 0.0381(15) Uani 1 1 d . . . . .
H37 H 0.619718 0.549267 0.670736 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4989(5) 0.5715(5) 0.7757(4) 0.0397(15) Uani 1 1 d . . . . .
H36 H 0.506235 0.504329 0.795890 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2590(6) 0.7872(6) 0.9097(5) 0.0497(18) Uani 1 1 d . . . . .
H39 H 0.204541 0.835583 0.940573 0.060 Uiso 1 1 calc R U . . .
C40 C 0.2651(5) 0.6896(5) 0.9374(4) 0.0430(16) Uani 1 1 d . . . . .
C42 C 0.1813(7) 0.5687(6) 1.0372(6) 0.0579(11) Uani 1 1 d . . . . .
H42A H 0.153600 0.528532 0.996657 0.087 Uiso 1 1 calc R U . . .
H42B H 0.133939 0.568502 1.094782 0.087 Uiso 1 1 calc R U . . .
H42C H 0.253729 0.539482 1.040206 0.087 Uiso 1 1 calc R U . . .
C41 C 0.3430(5) 0.6151(6) 0.8986(4) 0.0393(16) Uani 1 1 d . . . . .
H41 H 0.347189 0.548526 0.920577 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4799(7) 0.6727(7) 0.2457(6) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.7216(8) 0.3048(9) 0.6082(7) 0.040(2) Uani 1 1 d . . . . .
C56 C -0.1680(6) 0.4555(6) 0.9634(5) 0.059(2) Uani 1 1 d . . . . .
H56A H -0.175155 0.521151 0.935805 0.089 Uiso 1 1 calc R U . . .
H56B H -0.106286 0.451556 0.991066 0.089 Uiso 1 1 calc R U . . .
H56C H -0.233475 0.447977 1.007254 0.089 Uiso 1 1 calc R U . . .
C55 C 0.0241(5) 0.4284(5) 0.8386(5) 0.0367(16) Uani 1 1 d . . . . .
H55 H 0.009206 0.489774 0.871713 0.044 Uiso 1 1 calc R U . . .
C54 C -0.0508(5) 0.3615(5) 0.8454(4) 0.0358(15) Uani 1 1 d . . . . .
C53 C -0.0316(6) 0.2714(5) 0.7977(5) 0.0460(17) Uani 1 1 d . . . . .
H53 H -0.086098 0.226816 0.803583 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0659(5) 0.2464(5) 0.7420(4) 0.0416(16) Uani 1 1 d . . . . .
H52 H 0.078406 0.184669 0.709559 0.050 Uiso 1 1 calc R U . . .
C51 C 0.3004(6) 0.4491(5) 0.7112(5) 0.0408(16) Uani 1 1 d . . . . .
H51 H 0.351554 0.497101 0.703593 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2059(5) 0.4690(5) 0.7668(4) 0.0428(16) Uani 1 1 d . . . . .
H50 H 0.192667 0.531210 0.798664 0.051 Uiso 1 1 calc R U . . .
C72 C 0.4535(6) 0.7422(6) 0.1752(5) 0.043(2) Uani 1 1 d . . . . .
H72 H 0.429599 0.811314 0.201413 0.052 Uiso 1 1 calc R U . . .
C58 C 0.7447(6) 0.2569(6) 0.6934(5) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.788092 0.304367 0.716360 0.054 Uiso 1 1 calc R U . . .
C73 C 0.3592(6) 0.7046(6) 0.1417(5) 0.0499(12) Uani 1 1 d . . . . .
H73A H 0.341930 0.749252 0.096175 0.075 Uiso 1 1 calc R U . . .
H73B H 0.296251 0.705302 0.189616 0.075 Uiso 1 1 calc R U . . .
H73C H 0.379750 0.635570 0.118219 0.075 Uiso 1 1 calc R U . . .
C59 C 0.8125(6) 0.1594(6) 0.6785(5) 0.0499(12) Uani 1 1 d . . . . .
H59A H 0.781454 0.113973 0.644210 0.075 Uiso 1 1 calc R U . . .
H59B H 0.816288 0.128663 0.734330 0.075 Uiso 1 1 calc R U . . .
H59C H 0.884992 0.170665 0.647173 0.075 Uiso 1 1 calc R U . . .
C74 C 0.5569(6) 0.7482(5) 0.1057(5) 0.0370(18) Uani 1 1 d . . . . .
C60 C 0.6409(6) 0.2565(6) 0.7616(5) 0.046(2) Uani 1 1 d . . . . .
C61 C 0.6212(6) 0.3083(6) 0.8367(5) 0.0466(14) Uani 1 1 d . . . . .
H61 H 0.675265 0.345418 0.850231 0.056 Uiso 1 1 calc R U . . .
C62 C 0.5232(6) 0.3089(6) 0.8957(5) 0.0464(14) Uani 1 1 d . . . . .
C75 C 0.5704(6) 0.7070(6) 0.0254(5) 0.0466(14) Uani 1 1 d . . . . .
H75 H 0.513706 0.676200 0.009224 0.056 Uiso 1 1 calc R U . . .
C63 C 0.4438(6) 0.2559(6) 0.8790(5) 0.049(2) Uani 1 1 d . . . . .
C64 C 0.4629(7) 0.1974(6) 0.8000(6) 0.0476(14) Uani 1 1 d . . . . .
H64 H 0.409169 0.159527 0.786874 0.057 Uiso 1 1 calc R U . . .
C65 C 0.5611(7) 0.1975(6) 0.7439(5) 0.0453(15) Uani 1 1 d . . . . .
H65 H 0.576048 0.157330 0.692203 0.054 Uiso 1 1 calc R U . . .
C66 C 0.5004(6) 0.3661(7) 0.9763(5) 0.060(2) Uani 1 1 d . . . . .
H66 H 0.553352 0.404035 0.990586 0.072 Uiso 1 1 calc R U . . .
C67 C 0.4030(6) 0.3658(6) 1.0320(5) 0.0568(14) Uani 1 1 d . . . . .
H67 H 0.389832 0.402353 1.085507 0.068 Uiso 1 1 calc R U . . .
C68 C 0.3225(6) 0.3133(6) 1.0123(5) 0.0545(15) Uani 1 1 d . . . . .
C69 C 0.3379(6) 0.2552(7) 0.9361(6) 0.0557(15) Uani 1 1 d . . . . .
H69 H 0.283692 0.218222 0.922605 0.067 Uiso 1 1 calc R U . . .
C70 C 0.1386(6) 0.2805(6) 1.0530(5) 0.0579(11) Uani 1 1 d . . . . .
H70A H 0.136314 0.290749 0.992067 0.087 Uiso 1 1 calc R U . . .
H70B H 0.072059 0.312201 1.089962 0.087 Uiso 1 1 calc R U . . .
H70C H 0.146191 0.207811 1.064200 0.087 Uiso 1 1 calc R U . . .
C97 C 0.3281(6) 0.7216(6) 0.5502(5) 0.0218(18) Uani 1 1 d . . . . .
H97 H 0.397413 0.723191 0.562277 0.026 Uiso 1 1 calc R U . . .
C85 C 0.8963(7) 0.2284(6) 0.3061(6) 0.036(2) Uani 1 1 d . . . . .
H85 H 0.829572 0.221023 0.291064 0.043 Uiso 1 1 calc R U . . .
C84 C 1.0563(6) 0.7366(6) -0.1831(5) 0.0579(11) Uani 1 1 d . . . . .
H84A H 1.122249 0.717610 -0.226650 0.087 Uiso 1 1 calc R U . . .
H84B H 1.063756 0.708098 -0.127224 0.087 Uiso 1 1 calc R U . . .
H84C H 1.043497 0.810485 -0.177389 0.087 Uiso 1 1 calc R U . . .
C83 C 0.8563(6) 0.7519(6) -0.0652(5) 0.0482(19) Uani 1 1 d . . . . .
H83 H 0.912106 0.782754 -0.047652 0.058 Uiso 1 1 calc R U . . .
C82 C 0.8744(7) 0.7052(6) -0.1477(6) 0.0545(15) Uani 1 1 d . . . . .
C81 C 0.7877(6) 0.6708(6) -0.1744(5) 0.0568(14) Uani 1 1 d . . . . .
H81 H 0.796827 0.648770 -0.232851 0.068 Uiso 1 1 calc R U . . .
C80 C 0.6894(6) 0.6673(7) -0.1196(5) 0.0557(15) Uani 1 1 d . . . . .
H80 H 0.633818 0.636556 -0.137622 0.067 Uiso 1 1 calc R U . . .
C98 C 0.2410(6) 0.7796(6) 0.6053(5) 0.0309(19) Uani 1 1 d . . . . .
H98 H 0.251643 0.818556 0.652496 0.037 Uiso 1 1 calc R U . . .
C86 C 0.9880(7) 0.1750(6) 0.2576(6) 0.036(2) Uani 1 1 d . . . . .
H86 H 0.983486 0.133609 0.209824 0.043 Uiso 1 1 calc R U . . .
C99 C 0.1418(6) 0.7775(6) 0.5883(5) 0.0290(19) Uani 1 1 d . . . . .
H99 H 0.081211 0.815021 0.623798 0.035 Uiso 1 1 calc R U . . .
C87 C 1.0836(7) 0.1820(6) 0.2785(5) 0.033(2) Uani 1 1 d . . . . .
H87 H 1.146396 0.143690 0.246724 0.039 Uiso 1 1 calc R U . . .
C100 C 0.1296(6) 0.7191(5) 0.5175(5) 0.0230(18) Uani 1 1 d . . . . .
C88 C 1.0902(6) 0.2456(6) 0.3469(5) 0.0253(19) Uani 1 1 d . . . . .
C101 C 0.2211(7) 0.6647(6) 0.4679(5) 0.0224(19) Uani 1 1 d . . . . .
C89 C 0.9936(6) 0.2990(6) 0.3921(5) 0.0202(18) Uani 1 1 d . . . . .
C103 C 0.0256(7) 0.7146(6) 0.4996(5) 0.032(2) Uani 1 1 d . . . . .
H103 H -0.035286 0.753481 0.533539 0.038 Uiso 1 1 calc R U . . .
C90 C 0.9942(6) 0.3629(6) 0.4652(5) 0.0208(18) Uani 1 1 d . . . . .
C104 C 0.0147(6) 0.6552(6) 0.4348(6) 0.031(2) Uani 1 1 d . . . . .
H104 H -0.054843 0.651838 0.423594 0.038 Uiso 1 1 calc R U . . .
C91 C 1.1868(6) 0.2571(5) 0.3719(5) 0.0224(18) Uani 1 1 d . . . . .
H91 H 1.251456 0.221207 0.340704 0.027 Uiso 1 1 calc R U . . .
C105 C 0.1054(6) 0.5961(5) 0.3812(5) 0.0216(18) Uani 1 1 d . . . . .
C92 C 1.1904(6) 0.3179(5) 0.4393(5) 0.0222(17) Uani 1 1 d . . . . .
H92 H 1.257495 0.323913 0.454096 0.027 Uiso 1 1 calc R U . . .
C102 C 0.2072(6) 0.6003(6) 0.3985(5) 0.0213(18) Uani 1 1 d . . . . .
C93 C 1.0955(6) 0.3735(5) 0.4889(5) 0.0218(18) Uani 1 1 d . . . . .
C106 C 0.0962(6) 0.5319(6) 0.3129(5) 0.0272(19) Uani 1 1 d . . . . .
H106 H 0.028218 0.525918 0.299683 0.033 Uiso 1 1 calc R U . . .
C94 C 1.0926(6) 0.4368(6) 0.5586(5) 0.0234(17) Uani 1 1 d . . . . .
H94 H 1.157361 0.445760 0.576411 0.028 Uiso 1 1 calc R U . . .
C107 C 0.1854(7) 0.4791(6) 0.2668(5) 0.034(2) Uani 1 1 d . . . . .
H107 H 0.181010 0.436722 0.219625 0.040 Uiso 1 1 calc R U . . .
C95 C 0.9987(6) 0.4864(6) 0.6021(5) 0.0239(18) Uani 1 1 d . . . . .
H95 H 0.997056 0.529516 0.650288 0.029 Uiso 1 1 calc R U . . .
C108 C 0.2858(7) 0.4871(7) 0.2887(6) 0.031(2) Uani 1 1 d . . . . .
H108 H 0.347496 0.447902 0.256197 0.038 Uiso 1 1 calc R U . . .
C96 C 0.9043(7) 0.4730(7) 0.5746(6) 0.0232(19) Uani 1 1 d . . . . .
H96 H 0.838962 0.508250 0.605228 0.028 Uiso 1 1 calc R U . . .
O3D O 0.9571(5) 0.9481(4) 0.7418(4) 0.0774(15) Uani 1 1 d D . . . .
N3D N 0.7803(7) 0.9503(6) 0.8008(6) 0.0774(15) Uani 1 1 d D . . . .
C7D C 0.8638(9) 0.9345(7) 0.7377(8) 0.078(3) Uani 1 1 d . . . . .
H7D H 0.852772 0.910584 0.684002 0.094 Uiso 1 1 calc R U . . .
C79 C 0.6380(7) 0.7961(6) 0.1291(5) 0.0453(15) Uani 1 1 d . . . . .
H79 H 0.626142 0.826985 0.184934 0.054 Uiso 1 1 calc R U . . .
C78 C 0.7347(6) 0.7993(6) 0.0730(5) 0.0476(14) Uani 1 1 d . U . . .
H78 H 0.788496 0.833714 0.090015 0.057 Uiso 1 1 calc R U . . .
C77 C 0.7564(6) 0.7524(6) -0.0099(6) 0.0408(16) Uani 1 1 d . U . . .
C76 C 0.6734(6) 0.7103(6) -0.0365(5) 0.0464(14) Uani 1 1 d . . . . .
C8D C 0.7843(8) 1.0003(7) 0.8784(6) 0.086(3) Uani 1 1 d D . . . .
H8DA H 0.760323 0.957170 0.927632 0.103 Uiso 1 1 calc R U . . .
H8DB H 0.737158 1.063962 0.884691 0.103 Uiso 1 1 calc R U . . .
H8DC H 0.858182 1.014695 0.876872 0.103 Uiso 1 1 calc R U . . .
C9D C 0.6760(8) 0.9243(8) 0.7972(8) 0.093(3) Uani 1 1 d . . . . .
H9DA H 0.625991 0.943287 0.852284 0.140 Uiso 1 1 calc DR U . . .
H9DB H 0.651236 0.960523 0.750012 0.140 Uiso 1 1 calc R U . . .
H9DC H 0.679283 0.851245 0.786969 0.140 Uiso 1 1 calc R U . . .
O1D O 0.4855(5) 0.9717(4) 0.5613(4) 0.0715(16) Uani 1 1 d . . . . .
N1D N 0.3635(4) 0.9637(4) 0.4800(4) 0.0466(14) Uani 1 1 d . . . . .
C1D C 0.4586(6) 0.9413(5) 0.4961(5) 0.0468(17) Uani 1 1 d . . . . .
H1D H 0.510057 0.899439 0.455413 0.056 Uiso 1 1 calc R U . . .
C2D C 0.2796(6) 1.0321(6) 0.5352(6) 0.068(2) Uani 1 1 d . . . . .
H2DA H 0.273688 1.097792 0.507432 0.102 Uiso 1 1 calc R U . . .
H2DB H 0.298174 1.041067 0.591484 0.102 Uiso 1 1 calc R U . . .
H2DC H 0.210833 1.003205 0.543584 0.102 Uiso 1 1 calc R U . . .
C3D C 0.3332(7) 0.9283(6) 0.4049(6) 0.064(2) Uani 1 1 d . . . . .
H3DA H 0.325659 0.984898 0.366050 0.097 Uiso 1 1 calc R U . . .
H3DB H 0.264624 0.899374 0.421795 0.097 Uiso 1 1 calc R U . . .
H3DC H 0.388579 0.876405 0.374972 0.097 Uiso 1 1 calc R U . . .
O2D O 0.3266(6) 0.0590(5) 0.2140(5) 0.0948(13) Uani 1 1 d . . . . .
N2D N 0.4041(7) 0.0237(8) 0.0777(6) 0.0948(13) Uani 1 1 d D . . . .
C4D C 0.4128(9) 0.0631(8) 0.1511(6) 0.0948(13) Uani 1 1 d D . . . .
H4D H 0.475047 0.091977 0.158676 0.114 Uiso 1 1 calc R U . . .
C49 C 0.1261(5) 0.4042(4) 0.7804(4) 0.0298(13) Uani 1 1 d . . . . .
C48 C 0.1481(4) 0.3121(4) 0.7326(4) 0.0303(14) Uani 1 1 d . . . . .
C47 C 0.2489(5) 0.2900(4) 0.6755(4) 0.0316(14) Uani 1 1 d . . . . .
H47 H 0.264293 0.227093 0.644632 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3243(5) 0.3564(5) 0.6637(4) 0.0274(14) Uani 1 1 d . . . . .
C45 C 0.4566(6) 0.2349(5) 0.5568(5) 0.0378(17) Uani 1 1 d . . . . .
H45A H 0.405029 0.227102 0.520245 0.057 Uiso 1 1 calc R U . . .
H45B H 0.451956 0.181467 0.599806 0.057 Uiso 1 1 calc R U . . .
H45C H 0.529433 0.230050 0.520676 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4303(7) 0.3395(7) 0.6037(6) 0.031(2) Uani 1 1 d . . . . .
H44 H 0.485979 0.345879 0.638416 0.038 Uiso 1 1 calc R U . . .
C43 C 0.4471(7) 0.4168(6) 0.5321(6) 0.0214(7) Uani 1 1 d . . . . .
C5D C 0.3000(8) -0.0007(9) 0.0640(7) 0.0948(13) Uani 1 1 d D . . . .
H5DA H 0.309096 -0.029429 0.005514 0.142 Uiso 1 1 calc DR U . . .
H5DB H 0.271478 -0.050039 0.106705 0.142 Uiso 1 1 calc R U . . .
H5DC H 0.249867 0.060957 0.070578 0.142 Uiso 1 1 calc R U . . .
C6D C 0.4848(8) -0.0053(8) 0.0021(6) 0.0948(13) Uani 1 1 d D . . . .
H6DA H 0.556025 -0.002500 0.014882 0.114 Uiso 1 1 calc R U . . .
H6DB H 0.476269 0.041001 -0.044754 0.114 Uiso 1 1 calc DR U . . .
H6DC H 0.477683 -0.074434 -0.015653 0.114 Uiso 1 1 calc R U . . .
O1W O 0.6975(4) 0.0356(4) 0.5382(5) 0.0755(17) Uani 1 1 d D . . . .
H1W H 0.702(7) 0.1058(18) 0.533(6) 0.113 Uiso 1 1 d D U . . .
H2W H 0.626(3) 0.020(7) 0.551(6) 0.113 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O7 2.335(5) . ?
Dy1 O1 2.345(6) . ?
Dy1 O5 2.373(5) . ?
Dy1 O10 2.421(6) . ?
Dy1 O4 2.451(5) . ?
Dy1 O9 2.475(6) . ?
Dy1 O3 2.538(5) . ?
Dy1 N2 2.557(6) . ?
Dy1 N1 2.584(6) . ?
Dy1 C57 2.761(10) . ?
Dy1 C15 2.877(9) . ?
Dy1 Dy2 3.9038(3) . ?
N1 C85 1.326(10) . ?
N1 C89 1.364(9) . ?
O1 C1 1.240(11) . ?
Dy2 O3 2.325(5) . ?
Dy2 O6 2.333(5) . ?
Dy2 O2 2.335(6) . ?
Dy2 O11 2.406(6) . ?
Dy2 O8 2.454(5) . ?
Dy2 O7 2.495(5) . ?
Dy2 O12 2.501(6) . ?
Dy2 N4 2.536(6) . ?
Dy2 N3 2.591(7) . ?
Dy2 C71 2.799(9) . ?
Dy2 C43 2.847(9) . ?
N2 C96 1.330(11) . ?
N2 C90 1.351(10) . ?
O2 C1 1.280(10) . ?
O3 C15 1.263(10) . ?
N3 C97 1.302(10) . ?
N3 C101 1.358(10) . ?
O4 C15 1.275(9) . ?
N4 C108 1.301(11) . ?
N4 C102 1.375(10) . ?
O5 C29 1.231(9) . ?
C5 C4 1.366(8) . ?
C5 C6 1.402(9) . ?
C5 H5 0.9500 . ?
O9 C57 1.287(12) . ?
C9 C8 1.364(11) . ?
C9 C4 1.425(9) . ?
C9 H9 0.9500 . ?
O10 C57 1.179(11) . ?
C10 C11 1.359(9) . ?
C10 C6 1.428(8) . ?
C10 H10 0.9500 . ?
O13 C12 1.386(8) . ?
O13 C14 1.441(9) . ?
C13 C12 1.372(10) . ?
C13 C7 1.427(10) . ?
C13 H13 0.9500 . ?
O14 C26 1.348(7) . ?
O14 C28 1.422(8) . ?
O15 C40 1.379(8) . ?
O15 C42 1.443(9) . ?
C15 C16 1.516(12) . ?
C16 C18 1.496(10) . ?
C16 C17 1.566(11) . ?
C16 H16 1.0000 . ?
O16 C54 1.390(7) . ?
O16 C56 1.425(9) . ?
O17 C70 1.377(9) . ?
O17 C68 1.384(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.381(8) . ?
C18 C23 1.407(9) . ?
O18 C82 1.373(9) . ?
O18 C84 1.411(9) . ?
C1 C2 1.540(12) . ?
C2 C3 1.496(10) . ?
C2 C4 1.514(10) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C7 1.409(9) . ?
O6 C29 1.284(10) . ?
O7 C43 1.283(10) . ?
O8 C43 1.229(9) . ?
C8 C7 1.407(10) . ?
C8 H8 0.9500 . ?
O11 C71 1.291(11) . ?
C11 C12 1.394(10) . ?
C11 H11 0.9500 . ?
O12 C71 1.264(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C20 1.412(8) . ?
C19 H19 0.9500 . ?
C20 C24 1.410(8) . ?
C20 C21 1.424(8) . ?
C21 C27 1.418(8) . ?
C21 C22 1.420(8) . ?
C22 C23 1.376(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.358(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.356(8) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.524(12) . ?
C30 C32 1.507(10) . ?
C30 C31 1.521(10) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.405(9) . ?
C32 C33 1.408(9) . ?
C33 C34 1.445(10) . ?
C33 H33 0.9500 . ?
C34 C38 1.396(10) . ?
C34 C35 1.413(10) . ?
C35 C36 1.412(9) . ?
C35 C41 1.456(9) . ?
C38 C39 1.389(11) . ?
C38 H38 0.9500 . ?
C37 C36 1.375(9) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C39 C40 1.368(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41 0.9500 . ?
C71 C72 1.519(12) . ?
C57 C58 1.561(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 C54 1.362(9) . ?
C55 C49 1.434(9) . ?
C55 H55 0.9500 . ?
C54 C53 1.388(10) . ?
C53 C52 1.376(9) . ?
C53 H53 0.9500 . ?
C52 C48 1.418(8) . ?
C52 H52 0.9500 . ?
C51 C50 1.337(10) . ?
C51 C46 1.415(9) . ?
C51 H51 0.9500 . ?
C50 C49 1.385(8) . ?
C50 H50 0.9500 . ?
C72 C74 1.538(11) . ?
C72 C73 1.545(10) . ?
C72 H72 1.0000 . ?
C58 C59 1.475(10) . ?
C58 C60 1.522(11) . ?
C58 H58 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C74 C75 1.353(11) . ?
C74 C79 1.387(11) . ?
C60 C61 1.338(12) . ?
C60 C65 1.423(11) . ?
C61 C62 1.393(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.366(11) . ?
C62 C66 1.445(11) . ?
C75 C76 1.470(11) . ?
C75 H75 0.9500 . ?
C63 C64 1.434(12) . ?
C63 C69 1.461(11) . ?
C64 C65 1.376(12) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.365(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.399(12) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C97 C98 1.418(11) . ?
C97 H97 0.9500 . ?
C85 C86 1.384(12) . ?
C85 H85 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 C77 1.386(11) . ?
C83 C82 1.408(12) . ?
C83 H83 0.9500 . ?
C82 C81 1.389(11) . ?
C81 C80 1.371(11) . ?
C81 H81 0.9500 . ?
C80 C76 1.400(11) . ?
C80 H80 0.9500 . ?
C98 C99 1.358(11) . ?
C98 H98 0.9500 . ?
C86 C87 1.348(11) . ?
C86 H86 0.9500 . ?
C99 C100 1.408(11) . ?
C99 H99 0.9500 . ?
C87 C88 1.396(11) . ?
C87 H87 0.9500 . ?
C100 C101 1.396(11) . ?
C100 C103 1.428(11) . ?
C88 C91 1.402(11) . ?
C88 C89 1.411(11) . ?
C101 C102 1.444(11) . ?
C89 C90 1.437(11) . ?
C103 C104 1.334(11) . ?
C103 H103 0.9500 . ?
C90 C93 1.448(11) . ?
C104 C105 1.442(11) . ?
C104 H104 0.9500 . ?
C91 C92 1.349(10) . ?
C91 H91 0.9500 . ?
C105 C102 1.397(11) . ?
C105 C106 1.409(11) . ?
C92 C93 1.431(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(11) . ?
C106 C107 1.345(11) . ?
C106 H106 0.9500 . ?
C94 C95 1.357(10) . ?
C94 H94 0.9500 . ?
C107 C108 1.417(12) . ?
C107 H107 0.9500 . ?
C95 C96 1.398(12) . ?
C95 H95 0.9500 . ?
C108 H108 0.9500 . ?
C96 H96 0.9500 . ?
O3D C7D 1.243(10) . ?
N3D C7D 1.297(13) . ?
N3D C8D 1.410(10) . ?
N3D C9D 1.426(12) . ?
C7D H7D 0.9500 . ?
C79 C78 1.364(11) . ?
C79 H79 0.9500 . ?
C78 C77 1.411(11) . ?
C78 H78 0.9500 . ?
C77 C76 1.392(10) . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
O1D C1D 1.237(9) . ?
N1D C1D 1.302(9) . ?
N1D C3D 1.422(10) . ?
N1D C2D 1.464(10) . ?
C1D H1D 0.9500 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
O2D C4D 1.323(12) . ?
N2D C4D 1.305(12) . ?
N2D C6D 1.4271(15) . ?
N2D C5D 1.465(13) . ?
C4D H4D 0.9500 . ?
C49 C48 1.411(8) . ?
C48 C47 1.411(8) . ?
C47 C46 1.359(8) . ?
C47 H47 0.9500 . ?
C46 C44 1.477(11) . ?
C45 C44 1.547(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 C43 1.522(13) . ?
C44 H44 1.0000 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
O1W H1W 0.943(14) . ?
O1W H2W 0.940(13) . ?

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
O7 Dy1 O1 73.8(2) . . ?
O7 Dy1 O5 76.80(19) . . ?
O1 Dy1 O5 138.63(19) . . ?
O7 Dy1 O10 74.7(2) . . ?
O1 Dy1 O10 123.6(2) . . ?
O5 Dy1 O10 74.0(2) . . ?
O7 Dy1 O4 123.41(18) . . ?
O1 Dy1 O4 96.27(19) . . ?
O5 Dy1 O4 76.49(19) . . ?
O10 Dy1 O4 140.1(2) . . ?
O7 Dy1 O9 93.20(19) . . ?
O1 Dy1 O9 84.2(2) . . ?
O5 Dy1 O9 126.2(2) . . ?
O10 Dy1 O9 52.5(2) . . ?
O4 Dy1 O9 142.14(19) . . ?
O7 Dy1 O3 72.26(15) . . ?
O1 Dy1 O3 72.22(18) . . ?
O5 Dy1 O3 71.51(17) . . ?
O10 Dy1 O3 136.48(19) . . ?
O4 Dy1 O3 52.17(16) . . ?
O9 Dy1 O3 154.83(17) . . ?
O7 Dy1 N2 140.46(19) . . ?
O1 Dy1 N2 141.8(2) . . ?
O5 Dy1 N2 77.42(19) . . ?
O10 Dy1 N2 69.7(2) . . ?
O4 Dy1 N2 78.11(19) . . ?
O9 Dy1 N2 78.6(2) . . ?
O3 Dy1 N2 125.67(19) . . ?
O7 Dy1 N1 151.22(18) . . ?
O1 Dy1 N1 78.82(19) . . ?
O5 Dy1 N1 131.32(19) . . ?
O10 Dy1 N1 115.0(2) . . ?
O4 Dy1 N1 67.86(18) . . ?
O9 Dy1 N1 75.2(2) . . ?
O3 Dy1 N1 107.63(18) . . ?
N2 Dy1 N1 63.93(18) . . ?
O7 Dy1 C57 86.3(2) . . ?
O1 Dy1 C57 107.9(3) . . ?
O5 Dy1 C57 98.4(3) . . ?
O10 Dy1 C57 25.2(2) . . ?
O4 Dy1 C57 146.5(2) . . ?
O9 Dy1 C57 27.8(3) . . ?
O3 Dy1 C57 157.7(2) . . ?
N2 Dy1 C57 68.5(2) . . ?
N1 Dy1 C57 94.0(3) . . ?
O7 Dy1 C15 97.7(2) . . ?
O1 Dy1 C15 84.3(2) . . ?
O5 Dy1 C15 71.4(2) . . ?
O10 Dy1 C15 145.5(2) . . ?
O4 Dy1 C15 26.2(2) . . ?
O9 Dy1 C15 161.3(2) . . ?
O3 Dy1 C15 26.0(2) . . ?
N2 Dy1 C15 101.9(2) . . ?
N1 Dy1 C15 88.1(2) . . ?
C57 Dy1 C15 167.8(2) . . ?
O7 Dy1 Dy2 37.48(13) . . ?
O1 Dy1 Dy2 69.03(14) . . ?
O5 Dy1 Dy2 69.88(13) . . ?
O10 Dy1 Dy2 107.61(15) . . ?
O4 Dy1 Dy2 86.40(12) . . ?
O9 Dy1 Dy2 127.83(14) . . ?
O3 Dy1 Dy2 34.79(12) . . ?
N2 Dy1 Dy2 146.29(15) . . ?
N1 Dy1 Dy2 136.12(13) . . ?
C57 Dy1 Dy2 123.5(2) . . ?
C15 Dy1 Dy2 60.35(17) . . ?
C85 N1 C89 117.0(7) . . ?
C85 N1 Dy1 123.4(5) . . ?
C89 N1 Dy1 119.2(5) . . ?
C1 O1 Dy1 138.4(6) . . ?
O3 Dy2 O6 74.89(18) . . ?
O3 Dy2 O2 74.71(19) . . ?
O6 Dy2 O2 137.98(19) . . ?
O3 Dy2 O11 92.34(19) . . ?
O6 Dy2 O11 78.2(2) . . ?
O2 Dy2 O11 131.2(2) . . ?
O3 Dy2 O8 123.96(17) . . ?
O6 Dy2 O8 96.90(18) . . ?
O2 Dy2 O8 77.15(19) . . ?
O11 Dy2 O8 141.15(18) . . ?
O3 Dy2 O7 73.22(16) . . ?
O6 Dy2 O7 71.90(18) . . ?
O2 Dy2 O7 72.01(19) . . ?
O11 Dy2 O7 149.24(18) . . ?
O8 Dy2 O7 52.21(17) . . ?
O3 Dy2 O12 78.96(19) . . ?
O6 Dy2 O12 123.79(19) . . ?
O2 Dy2 O12 77.2(2) . . ?
O11 Dy2 O12 54.0(2) . . ?
O8 Dy2 O12 138.50(19) . . ?
O7 Dy2 O12 142.78(19) . . ?
O3 Dy2 N4 145.15(19) . . ?
O6 Dy2 N4 137.13(19) . . ?
O2 Dy2 N4 81.74(19) . . ?
O11 Dy2 N4 84.10(19) . . ?
O8 Dy2 N4 73.53(19) . . ?
O7 Dy2 N4 123.19(19) . . ?
O12 Dy2 N4 70.9(2) . . ?
O3 Dy2 N3 147.20(19) . . ?
O6 Dy2 N3 73.19(19) . . ?
O2 Dy2 N3 136.44(19) . . ?
O11 Dy2 N3 74.0(2) . . ?
O8 Dy2 N3 67.80(18) . . ?
O7 Dy2 N3 103.43(19) . . ?
O12 Dy2 N3 113.28(19) . . ?
N4 Dy2 N3 64.4(2) . . ?
O3 Dy2 C71 87.6(2) . . ?
O6 Dy2 C71 103.0(2) . . ?
O2 Dy2 C71 104.0(3) . . ?
O11 Dy2 C71 27.4(2) . . ?
O8 Dy2 C71 146.4(2) . . ?
O7 Dy2 C71 160.8(2) . . ?
O12 Dy2 C71 26.8(2) . . ?
N4 Dy2 C71 73.4(2) . . ?
N3 Dy2 C71 92.3(3) . . ?
O3 Dy2 C43 99.2(2) . . ?
O6 Dy2 C43 84.7(2) . . ?
O2 Dy2 C43 72.3(2) . . ?
O11 Dy2 C43 156.2(2) . . ?
O8 Dy2 C43 25.5(2) . . ?
O7 Dy2 C43 26.8(2) . . ?
O12 Dy2 C43 148.7(2) . . ?
N4 Dy2 C43 97.7(2) . . ?
N3 Dy2 C43 85.3(2) . . ?
C71 Dy2 C43 170.9(2) . . ?
O3 Dy2 Dy1 38.51(13) . . ?
O6 Dy2 Dy1 68.79(13) . . ?
O2 Dy2 Dy1 69.33(14) . . ?
O11 Dy2 Dy1 125.51(14) . . ?
O8 Dy2 Dy1 86.25(12) . . ?
O7 Dy2 Dy1 34.71(13) . . ?
O12 Dy2 Dy1 113.96(14) . . ?
N4 Dy2 Dy1 147.83(14) . . ?
N3 Dy2 Dy1 130.41(14) . . ?
C71 Dy2 Dy1 126.12(19) . . ?
C43 Dy2 Dy1 60.95(17) . . ?
C96 N2 C90 117.8(7) . . ?
C96 N2 Dy1 122.3(5) . . ?
C90 N2 Dy1 119.8(5) . . ?
C1 O2 Dy2 137.3(6) . . ?
C15 O3 Dy2 157.0(5) . . ?
C15 O3 Dy1 92.1(5) . . ?
Dy2 O3 Dy1 106.7(2) . . ?
C97 N3 C101 116.7(7) . . ?
C97 N3 Dy2 124.7(5) . . ?
C101 N3 Dy2 118.5(5) . . ?
C15 O4 Dy1 95.9(5) . . ?
C108 N4 C102 117.7(7) . . ?
C108 N4 Dy2 121.5(6) . . ?
C102 N4 Dy2 120.7(5) . . ?
C29 O5 Dy1 134.0(5) . . ?
C4 C5 C6 122.8(6) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C57 O9 Dy1 88.6(6) . . ?
C8 C9 C4 122.1(7) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C57 O10 Dy1 93.7(6) . . ?
C11 C10 C6 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C6 C10 H10 119.3 . . ?
C12 O13 C14 116.0(5) . . ?
C12 C13 C7 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C7 C13 H13 120.4 . . ?
C26 O14 C28 116.4(5) . . ?
C40 O15 C42 117.8(6) . . ?
O3 C15 O4 119.7(8) . . ?
O3 C15 C16 119.5(7) . . ?
O4 C15 C16 120.7(7) . . ?
O3 C15 Dy1 61.8(4) . . ?
O4 C15 Dy1 57.9(4) . . ?
C16 C15 Dy1 175.9(6) . . ?
C18 C16 C15 108.4(7) . . ?
C18 C16 C17 113.3(6) . . ?
C15 C16 C17 107.4(6) . . ?
C18 C16 H16 109.2 . . ?
C15 C16 H16 109.2 . . ?
C17 C16 H16 109.2 . . ?
C54 O16 C56 116.3(5) . . ?
C70 O17 C68 119.9(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.3(5) . . ?
C19 C18 C16 124.8(6) . . ?
C23 C18 C16 116.7(6) . . ?
C82 O18 C84 115.7(6) . . ?
O1 C1 O2 125.7(9) . . ?
O1 C1 C2 118.3(8) . . ?
O2 C1 C2 116.0(8) . . ?
C3 C2 C4 114.4(6) . . ?
C3 C2 C1 110.9(7) . . ?
C4 C2 C1 109.8(6) . . ?
C3 C2 H2 107.1 . . ?
C4 C2 H2 107.1 . . ?
C1 C2 H2 107.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 116.7(6) . . ?
C5 C4 C2 123.6(6) . . ?
C9 C4 C2 119.7(6) . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 C10 122.7(5) . . ?
C7 C6 C10 117.9(6) . . ?
C29 O6 Dy2 137.7(5) . . ?
C43 O7 Dy1 155.6(5) . . ?
C43 O7 Dy2 92.1(5) . . ?
Dy1 O7 Dy2 107.8(2) . . ?
C43 O8 Dy2 95.4(5) . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 C13 121.6(7) . . ?
C6 C7 C13 120.0(6) . . ?
C71 O11 Dy2 93.5(5) . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C71 O12 Dy2 89.8(5) . . ?
C13 C12 O13 124.7(6) . . ?
C13 C12 C11 121.5(7) . . ?
O13 C12 C11 113.7(6) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C20 122.4(6) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C24 C20 C19 123.5(5) . . ?
C24 C20 C21 117.7(5) . . ?
C19 C20 C21 118.8(5) . . ?
C27 C21 C22 121.9(5) . . ?
C27 C21 C20 120.2(5) . . ?
C22 C21 C20 117.9(5) . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 120.9(6) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C25 C24 C20 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C20 C24 H24 119.7 . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
O14 C26 C27 125.4(6) . . ?
O14 C26 C25 115.0(5) . . ?
C27 C26 C25 119.6(6) . . ?
C26 C27 C21 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C21 C27 H27 119.9 . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 O6 127.5(8) . . ?
O5 C29 C30 117.7(7) . . ?
O6 C29 C30 114.8(7) . . ?
C32 C30 C31 114.1(6) . . ?
C32 C30 C29 108.7(6) . . ?
C31 C30 C29 111.6(6) . . ?
C32 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C29 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 118.2(6) . . ?
C37 C32 C30 121.1(6) . . ?
C33 C32 C30 120.7(7) . . ?
C32 C33 C34 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C38 C34 C35 121.1(7) . . ?
C38 C34 C33 119.9(7) . . ?
C35 C34 C33 118.9(6) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 C41 120.5(6) . . ?
C34 C35 C41 119.4(6) . . ?
C39 C38 C34 118.1(7) . . ?
C39 C38 H38 121.0 . . ?
C34 C38 H38 121.0 . . ?
C36 C37 C32 122.9(6) . . ?
C36 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C40 C39 C38 121.4(7) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 123.5(7) . . ?
C39 C40 O15 114.2(6) . . ?
C41 C40 O15 122.2(6) . . ?
O15 C42 H42A 109.5 . . ?
O15 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O15 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 C35 116.3(7) . . ?
C40 C41 H41 121.9 . . ?
C35 C41 H41 121.9 . . ?
O12 C71 O11 121.6(8) . . ?
O12 C71 C72 120.2(8) . . ?
O11 C71 C72 118.1(8) . . ?
O12 C71 Dy2 63.3(5) . . ?
O11 C71 Dy2 59.1(5) . . ?
C72 C71 Dy2 167.0(6) . . ?
O10 C57 O9 122.9(10) . . ?
O10 C57 C58 118.2(9) . . ?
O9 C57 C58 118.9(9) . . ?
O10 C57 Dy1 61.0(6) . . ?
O9 C57 Dy1 63.7(5) . . ?
C58 C57 Dy1 166.6(6) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 C49 118.6(6) . . ?
C54 C55 H55 120.7 . . ?
C49 C55 H55 120.7 . . ?
C55 C54 C53 122.1(6) . . ?
C55 C54 O16 123.8(6) . . ?
C53 C54 O16 114.1(6) . . ?
C52 C53 C54 120.2(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C52 C48 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C48 C52 H52 119.7 . . ?
C50 C51 C46 120.0(6) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C51 C50 C49 123.7(6) . . ?
C51 C50 H50 118.1 . . ?
C49 C50 H50 118.1 . . ?
C71 C72 C74 108.3(6) . . ?
C71 C72 C73 109.2(7) . . ?
C74 C72 C73 114.9(6) . . ?
C71 C72 H72 108.1 . . ?
C74 C72 H72 108.1 . . ?
C73 C72 H72 108.1 . . ?
C59 C58 C60 115.4(7) . . ?
C59 C58 C57 113.1(7) . . ?
C60 C58 C57 110.5(7) . . ?
C59 C58 H58 105.7 . . ?
C60 C58 H58 105.7 . . ?
C57 C58 H58 105.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C75 C74 C79 120.7(7) . . ?
C75 C74 C72 122.1(7) . . ?
C79 C74 C72 117.2(7) . . ?
C61 C60 C65 118.7(7) . . ?
C61 C60 C58 123.5(7) . . ?
C65 C60 C58 117.8(8) . . ?
C60 C61 C62 121.4(7) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 C66 117.0(7) . . ?
C61 C62 C66 121.9(7) . . ?
C74 C75 C76 119.5(7) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C62 C63 C64 119.1(7) . . ?
C62 C63 C69 124.4(8) . . ?
C64 C63 C69 116.5(8) . . ?
C65 C64 C63 118.2(7) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C60 121.4(7) . . ?
C64 C65 H65 119.3 . . ?
C60 C65 H65 119.3 . . ?
C67 C66 C62 120.3(8) . . ?
C67 C66 H66 119.9 . . ?
C62 C66 H66 119.9 . . ?
C66 C67 C68 121.5(8) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
O17 C68 C67 116.4(7) . . ?
O17 C68 C69 121.4(7) . . ?
C67 C68 C69 122.2(8) . . ?
C68 C69 C63 114.7(8) . . ?
C68 C69 H69 122.7 . . ?
C63 C69 H69 122.7 . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C97 C98 125.2(7) . . ?
N3 C97 H97 117.4 . . ?
C98 C97 H97 117.4 . . ?
N1 C85 C86 123.6(8) . . ?
N1 C85 H85 118.2 . . ?
C86 C85 H85 118.2 . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C77 C83 C82 119.4(7) . . ?
C77 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
O18 C82 C81 115.5(8) . . ?
O18 C82 C83 125.9(7) . . ?
C81 C82 C83 118.3(8) . . ?
C80 C81 C82 122.6(8) . . ?
C80 C81 H81 118.7 . . ?
C82 C81 H81 118.7 . . ?
C81 C80 C76 118.1(7) . . ?
C81 C80 H80 121.0 . . ?
C76 C80 H80 121.0 . . ?
C99 C98 C97 117.6(8) . . ?
C99 C98 H98 121.2 . . ?
C97 C98 H98 121.2 . . ?
C87 C86 C85 119.6(8) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C98 C99 C100 119.4(8) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 H99 120.3 . . ?
C86 C87 C88 119.9(8) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C101 C100 C99 117.9(7) . . ?
C101 C100 C103 121.9(8) . . ?
C99 C100 C103 120.1(7) . . ?
C87 C88 C91 123.0(8) . . ?
C87 C88 C89 117.1(7) . . ?
C91 C88 C89 119.9(7) . . ?
N3 C101 C100 123.2(8) . . ?
N3 C101 C102 119.1(7) . . ?
C100 C101 C102 117.7(7) . . ?
N1 C89 C88 122.7(7) . . ?
N1 C89 C90 117.3(7) . . ?
C88 C89 C90 119.9(7) . . ?
C104 C103 C100 119.4(8) . . ?
C104 C103 H103 120.3 . . ?
C100 C103 H103 120.3 . . ?
N2 C90 C89 119.2(7) . . ?
N2 C90 C93 122.1(7) . . ?
C89 C90 C93 118.7(7) . . ?
C103 C104 C105 121.9(8) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
C92 C91 C88 121.7(7) . . ?
C92 C91 H91 119.1 . . ?
C88 C91 H91 119.1 . . ?
C102 C105 C106 117.9(7) . . ?
C102 C105 C104 118.9(7) . . ?
C106 C105 C104 123.2(7) . . ?
C91 C92 C93 121.6(7) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
N4 C102 C105 122.5(7) . . ?
N4 C102 C101 117.2(7) . . ?
C105 C102 C101 120.3(7) . . ?
C94 C93 C92 125.0(7) . . ?
C94 C93 C90 116.8(7) . . ?
C92 C93 C90 118.2(7) . . ?
C107 C106 C105 118.9(8) . . ?
C107 C106 H106 120.5 . . ?
C105 C106 H106 120.5 . . ?
C95 C94 C93 121.0(7) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C106 C107 C108 119.8(8) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C94 C95 C96 118.8(8) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
N4 C108 C107 123.1(9) . . ?
N4 C108 H108 118.4 . . ?
C107 C108 H108 118.4 . . ?
N2 C96 C95 123.6(8) . . ?
N2 C96 H96 118.2 . . ?
C95 C96 H96 118.2 . . ?
C7D N3D C8D 122.0(9) . . ?
C7D N3D C9D 124.0(10) . . ?
C8D N3D C9D 113.9(9) . . ?
O3D C7D N3D 125.2(10) . . ?
O3D C7D H7D 117.4 . . ?
N3D C7D H7D 117.4 . . ?
C78 C79 C74 120.9(7) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C79 C78 C77 121.3(7) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C83 C77 C76 120.4(8) . . ?
C83 C77 C78 121.2(7) . . ?
C76 C77 C78 118.4(7) . . ?
C77 C76 C80 120.6(7) . . ?
C77 C76 C75 118.9(7) . . ?
C80 C76 C75 120.4(7) . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C1D N1D C3D 123.2(7) . . ?
C1D N1D C2D 123.2(7) . . ?
C3D N1D C2D 113.5(6) . . ?
O1D C1D N1D 123.6(7) . . ?
O1D C1D H1D 118.2 . . ?
N1D C1D H1D 118.2 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C4D N2D C6D 130.0(10) . . ?
C4D N2D C5D 121.0(8) . . ?
C6D N2D C5D 109.0(9) . . ?
N2D C4D O2D 113.7(10) . . ?
N2D C4D H4D 123.2 . . ?
O2D C4D H4D 123.2 . . ?
C50 C49 C48 117.0(6) . . ?
C50 C49 C55 122.8(6) . . ?
C48 C49 C55 120.3(5) . . ?
C49 C48 C47 119.3(5) . . ?
C49 C48 C52 118.3(5) . . ?
C47 C48 C52 122.4(6) . . ?
C46 C47 C48 121.6(6) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C46 C51 118.4(6) . . ?
C47 C46 C44 124.5(6) . . ?
C51 C46 C44 117.0(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C44 C43 113.5(7) . . ?
C46 C44 C45 115.7(7) . . ?
C43 C44 C45 105.4(7) . . ?
C46 C44 H44 107.2 . . ?
C43 C44 H44 107.2 . . ?
C45 C44 H44 107.2 . . ?
O8 C43 O7 120.2(8) . . ?
O8 C43 C44 120.5(7) . . ?
O7 C43 C44 119.2(7) . . ?
O8 C43 Dy2 59.1(4) . . ?
O7 C43 Dy2 61.1(4) . . ?
C44 C43 Dy2 176.3(6) . . ?
N2D C5D H5DA 109.5 . . ?
N2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
H1W O1W H2W 112(8) . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.058


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, MeOH'
_exptl_crystal_preparation       'Magnetic properties,Luminescent,Chiral'
####################################################################### 
# 
# 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_R-1_Eu
_database_code_depnum_ccdc_archive 'CCDC 1855779'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H117 Eu2 N7 O22'
_chemical_formula_weight         2277.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8552(5)
_cell_length_b                   13.2618(6)
_cell_length_c                   15.8132(7)
_cell_angle_alpha                90.122(2)
_cell_angle_beta                 102.580(2)
_cell_angle_gamma                95.812(2)
_cell_volume                     2616.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.40

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1170
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.068
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_max          0.558
_exptl_absorpt_coefficient_mu    1.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69466
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             21342
_reflns_number_gt                18889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21342
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.76524(2) 0.37640(2) 0.55649(2) 0.02086(10) Uani 1 1 d . . . . .
C1 C 0.6098(6) 0.4724(6) 0.6826(6) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.9360(5) 0.4901(5) 0.6378(5) 0.0222(15) Uani 1 1 d . . . . .
O1 O 0.6896(4) 0.4783(4) 0.6472(4) 0.0276(15) Uani 1 1 d . . . . .
Eu2 Eu 0.51358(2) 0.22570(2) 0.61977(2) 0.01720(9) Uani 1 1 d . . . . .
C2 C 0.5921(6) 0.5659(6) 0.7330(5) 0.0300(19) Uani 1 1 d . . . . .
H2 H 0.531435 0.545814 0.761751 0.036 Uiso 1 1 calc R U . . .
N2 N 0.9413(5) 0.3647(5) 0.5016(5) 0.0245(15) Uani 1 1 d . . . . .
O2 O 0.5414(4) 0.3949(5) 0.6764(4) 0.0259(14) Uani 1 1 d . . . . .
O3 O 0.7014(4) 0.2614(4) 0.6695(4) 0.0212(13) Uani 1 1 d . . . . .
C3 C 0.5583(5) 0.6481(5) 0.6709(5) 0.0431(17) Uani 1 1 d . . . . .
H3A H 0.611617 0.662752 0.635545 0.065 Uiso 1 1 calc R U . . .
H3B H 0.552783 0.709535 0.703581 0.065 Uiso 1 1 calc R U . . .
H3C H 0.488562 0.625833 0.633208 0.065 Uiso 1 1 calc R U . . .
N3 N 0.3535(5) 0.1080(5) 0.5238(4) 0.0199(14) Uani 1 1 d . . . . .
O4 O 0.8737(4) 0.2854(4) 0.6761(4) 0.0249(14) Uani 1 1 d . . . . .
C4 C 0.6908(4) 0.5957(4) 0.8039(4) 0.0263(12) Uani 1 1 d . . . . .
N4 N 0.3295(5) 0.2291(5) 0.6578(4) 0.0182(13) Uani 1 1 d . . . . .
O5 O 0.7434(4) 0.2053(4) 0.5031(4) 0.0231(14) Uani 1 1 d . . . . .
C5 C 0.7574(4) 0.6820(4) 0.8025(4) 0.0282(13) Uani 1 1 d . . . . .
H5 H 0.740285 0.727176 0.756135 0.034 Uiso 1 1 calc R U . . .
O9 O 0.7689(5) 0.5319(5) 0.4668(5) 0.0419(17) Uani 1 1 d D . . . .
C9 C 0.7145(7) 0.5310(6) 0.8740(6) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.668680 0.470675 0.876202 0.058 Uiso 1 1 calc R U . . .
O10 O 0.7287(5) 0.3842(5) 0.3971(4) 0.0400(16) Uani 1 1 d . . . . .
C10 C 0.9227(5) 0.7938(4) 0.8649(4) 0.0349(14) Uani 1 1 d . . . . .
H10 H 0.906980 0.839217 0.818558 0.042 Uiso 1 1 calc R U . . .
O13 O 1.1336(4) 0.7762(4) 1.0541(4) 0.0677(17) Uani 1 1 d . . . . .
C13 C 0.9704(7) 0.6619(6) 1.0023(6) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.987229 0.617373 1.049128 0.064 Uiso 1 1 calc R U . . .
O14 O 1.1076(3) -0.2449(3) 0.5855(3) 0.0387(10) Uani 1 1 d . . . . .
C14 C 1.1530(8) 0.7249(8) 1.1327(7) 0.091(4) Uani 1 1 d . . . . .
H14A H 1.152892 0.652350 1.120875 0.137 Uiso 1 1 calc R U . . .
H14B H 1.096866 0.735158 1.164014 0.137 Uiso 1 1 calc R U . . .
H14C H 1.222929 0.751543 1.168055 0.137 Uiso 1 1 calc R U . . .
O15 O 0.2195(4) 0.1063(4) 0.0021(3) 0.0497(13) Uani 1 1 d . . . . .
C15 C 0.7958(6) 0.2426(7) 0.7039(6) 0.0201(6) Uani 1 1 d . . . . .
O17 O 0.2578(5) 0.4505(6) -0.0636(4) 0.0745(19) Uani 1 1 d . . . . .
C17 C 0.8917(6) 0.2210(6) 0.8549(4) 0.0381(16) Uani 1 1 d . . . . .
H17A H 0.960497 0.243496 0.840289 0.057 Uiso 1 1 calc R U . . .
H17B H 0.903104 0.173612 0.902733 0.057 Uiso 1 1 calc R U . . .
H17C H 0.860273 0.279814 0.872465 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8508(5) 0.7066(4) 0.8674(4) 0.0271(13) Uani 1 1 d . . . . .
O6 O 0.5899(4) 0.1271(4) 0.5291(4) 0.0219(13) Uani 1 1 d . . . . .
C7 C 0.8751(5) 0.6405(5) 0.9369(5) 0.0386(15) Uani 1 1 d . . . . .
O7 O 0.5771(4) 0.3403(4) 0.5101(4) 0.0222(13) Uani 1 1 d . . . . .
O8 O 0.4038(4) 0.3201(4) 0.5020(4) 0.0221(13) Uani 1 1 d . . . . .
C8 C 0.8046(8) 0.5543(7) 0.9404(6) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.818113 0.511209 0.988617 0.065 Uiso 1 1 calc R U . . .
C11 C 1.0135(5) 0.8142(5) 0.9269(5) 0.0410(16) Uani 1 1 d . . . . .
H11 H 1.060691 0.873132 0.923202 0.049 Uiso 1 1 calc R U . . .
O11 O 0.5129(5) 0.0639(5) 0.6918(4) 0.0328(14) Uani 1 1 d . . . . .
O12 O 0.5308(4) 0.1973(5) 0.7786(4) 0.0291(13) Uani 1 1 d . . . . .
C12 C 1.0386(6) 0.7487(5) 0.9967(5) 0.0471(18) Uani 1 1 d . . . . .
C16 C 0.8157(7) 0.1681(7) 0.7758(6) 0.0267(7) Uani 1 1 d . . . . .
H16 H 0.745851 0.147080 0.792037 0.032 Uiso 1 1 calc R U . . .
O16 O -0.1170(4) 0.4033(4) 0.1101(3) 0.0495(13) Uani 1 1 d . . . . .
C18 C 0.8535(5) 0.0758(5) 0.7416(4) 0.0274(13) Uani 1 1 d . . . . .
O18 O 1.0051(4) 0.0810(5) 1.2171(4) 0.0632(17) Uani 1 1 d . . . . .
C19 C 0.9577(4) 0.0515(4) 0.7648(4) 0.0249(12) Uani 1 1 d . . . . .
H19 H 1.006664 0.089654 0.810034 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9936(4) -0.0284(4) 0.7233(4) 0.0249(12) Uani 1 1 d . . . . .
C21 C 0.9213(4) -0.0858(4) 0.6556(4) 0.0273(12) Uani 1 1 d . . . . .
C22 C 0.8117(4) -0.0645(4) 0.6363(4) 0.0285(13) Uani 1 1 d . . . . .
H22 H 0.760419 -0.104854 0.594112 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7805(4) 0.0134(5) 0.6780(4) 0.0299(14) Uani 1 1 d . . . . .
H23 H 0.707451 0.026198 0.663889 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1014(4) -0.0509(4) 0.7441(4) 0.0310(13) Uani 1 1 d . . . . .
H24 H 1.151208 -0.014696 0.790053 0.037 Uiso 1 1 calc R U . . .
C25 C 1.1341(5) -0.1243(5) 0.6983(4) 0.0350(14) Uani 1 1 d . . . . .
H25 H 1.206223 -0.139934 0.713750 0.042 Uiso 1 1 calc R U . . .
C26 C 1.0627(5) -0.1773(4) 0.6286(4) 0.0314(13) Uani 1 1 d . . . . .
C27 C 0.9568(4) -0.1612(4) 0.6081(4) 0.0283(13) Uani 1 1 d . . . . .
H27 H 0.908015 -0.199840 0.563030 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0391(5) -0.2955(5) 0.5115(5) 0.0429(16) Uani 1 1 d . . . . .
H28A H 1.016998 -0.245845 0.467091 0.064 Uiso 1 1 calc R U . . .
H28B H 0.975590 -0.329858 0.528026 0.064 Uiso 1 1 calc R U . . .
H28C H 1.077484 -0.345499 0.488482 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6690(7) 0.1357(7) 0.4929(6) 0.025(2) Uani 1 1 d . . . . .
C30 C 0.6678(5) 0.0523(6) 0.4249(5) 0.0264(18) Uani 1 1 d . . . . .
H30 H 0.635208 -0.012234 0.445261 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7806(4) 0.0352(5) 0.4161(4) 0.0353(15) Uani 1 1 d . . . . .
H31A H 0.776775 -0.022212 0.376035 0.053 Uiso 1 1 calc R U . . .
H31B H 0.823783 0.020557 0.472997 0.053 Uiso 1 1 calc R U . . .
H31C H 0.813695 0.096268 0.393626 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5941(5) 0.0782(6) 0.3395(5) 0.0339(18) Uani 1 1 d . . . . .
C33 C 0.5186(5) 0.0069(6) 0.2943(4) 0.0370(15) Uani 1 1 d . . . . .
H33 H 0.513808 -0.060361 0.314677 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4455(6) 0.0322(7) 0.2158(5) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.4542(4) 0.1324(5) 0.1873(4) 0.0367(16) Uani 1 1 d . . . . .
C38 C 0.3654(5) -0.0398(6) 0.1712(5) 0.0453(19) Uani 1 1 d . . . . .
H38 H 0.359691 -0.107577 0.190237 0.054 Uiso 1 1 calc R U . . .
C37 C 0.6035(5) 0.1775(5) 0.3079(4) 0.0342(14) Uani 1 1 d . . . . .
H37 H 0.657867 0.226212 0.338726 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5356(5) 0.2055(5) 0.2333(4) 0.0362(15) Uani 1 1 d . . . . .
H36 H 0.543208 0.272592 0.212959 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2946(5) -0.0106(6) 0.0989(5) 0.0480(18) Uani 1 1 d . . . . .
H39 H 0.241446 -0.059510 0.066879 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2996(5) 0.0896(6) 0.0722(4) 0.0419(17) Uani 1 1 d . . . . .
C42 C 0.2161(6) 0.2106(7) -0.0259(5) 0.057(2) Uani 1 1 d . . . . .
H42A H 0.281302 0.232862 -0.046128 0.086 Uiso 1 1 calc R U . . .
H42B H 0.211261 0.254388 0.022863 0.086 Uiso 1 1 calc R U . . .
H42C H 0.153297 0.214896 -0.073187 0.086 Uiso 1 1 calc R U . . .
C41 C 0.3788(5) 0.1611(6) 0.1117(4) 0.0403(17) Uani 1 1 d . . . . .
H41 H 0.384237 0.227825 0.090307 0.048 Uiso 1 1 calc R U . . .
C71 C 0.5136(6) 0.1040(7) 0.7652(6) 0.0276(19) Uani 1 1 d . . . . .
C57 C 0.7556(7) 0.4744(9) 0.3981(7) 0.043(3) Uani 1 1 d . . . . .
C56 C -0.1345(7) 0.3238(7) 0.0480(6) 0.079(3) Uani 1 1 d . . . . .
H56A H -0.197423 0.333770 0.002340 0.118 Uiso 1 1 calc R U . . .
H56B H -0.146747 0.259066 0.075794 0.118 Uiso 1 1 calc R U . . .
H56C H -0.071532 0.323282 0.022516 0.118 Uiso 1 1 calc R U . . .
C55 C 0.0604(6) 0.3507(6) 0.1697(5) 0.0391(17) Uani 1 1 d . . . . .
H55 H 0.046727 0.289653 0.135769 0.047 Uiso 1 1 calc R U . . .
C54 C -0.0163(5) 0.4172(5) 0.1637(4) 0.0374(15) Uani 1 1 d . . . . .
C53 C 0.0047(5) 0.5074(5) 0.2121(5) 0.0434(17) Uani 1 1 d . . . . .
H53 H -0.049110 0.552591 0.206144 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1014(5) 0.5327(5) 0.2681(5) 0.0430(16) Uani 1 1 d . . . . .
H52 H 0.113793 0.594290 0.301200 0.052 Uiso 1 1 calc R U . . .
C51 C 0.3347(5) 0.3294(6) 0.2963(4) 0.0414(17) Uani 1 1 d . . . . .
H51 H 0.385777 0.281327 0.303971 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2408(5) 0.3075(5) 0.2400(4) 0.0434(17) Uani 1 1 d . . . . .
H50 H 0.227596 0.245419 0.207585 0.052 Uiso 1 1 calc R U . . .
C49 C 0.1604(5) 0.3758(5) 0.2281(4) 0.0313(14) Uani 1 1 d . . . . .
C48 C 0.1831(4) 0.4663(4) 0.2766(4) 0.0289(13) Uani 1 1 d . . . . .
C47 C 0.2847(4) 0.4879(4) 0.3339(4) 0.0290(13) Uani 1 1 d . . . . .
H47 H 0.300404 0.550532 0.365598 0.035 Uiso 1 1 calc R U . . .
C46 C 0.3603(5) 0.4214(5) 0.3446(4) 0.0271(13) Uani 1 1 d . . . . .
C45 C 0.4900(5) 0.5432(5) 0.4527(5) 0.0348(15) Uani 1 1 d . . . . .
H45A H 0.488295 0.596900 0.410054 0.052 Uiso 1 1 calc R U . . .
H45B H 0.560465 0.548889 0.492469 0.052 Uiso 1 1 calc R U . . .
H45C H 0.434520 0.550094 0.485477 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4692(6) 0.4400(7) 0.4059(6) 0.0267(7) Uani 1 1 d . . . . .
H44 H 0.525735 0.434510 0.371992 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4818(6) 0.3614(7) 0.4761(6) 0.0201(6) Uani 1 1 d . . . . .
C72 C 0.4879(6) 0.0340(6) 0.8364(5) 0.0371(16) Uani 1 1 d . U . . .
H72 H 0.463011 -0.035352 0.810188 0.044 Uiso 1 1 calc R U . . .
C58 C 0.7798(6) 0.5201(7) 0.3129(5) 0.047(2) Uani 1 1 d . . . . .
H58 H 0.823278 0.472749 0.289673 0.057 Uiso 1 1 calc R U . . .
C73 C 0.3952(5) 0.0735(6) 0.8710(4) 0.0465(17) Uani 1 1 d . U . . .
H73A H 0.333259 0.077413 0.822920 0.070 Uiso 1 1 calc R U . . .
H73B H 0.418700 0.141067 0.897751 0.070 Uiso 1 1 calc R U . . .
H73C H 0.375184 0.027063 0.914275 0.070 Uiso 1 1 calc R U . . .
C59 C 0.8441(7) 0.6189(6) 0.3282(5) 0.059(2) Uani 1 1 d . . . . .
H59A H 0.854012 0.646517 0.272677 0.088 Uiso 1 1 calc R U . . .
H59B H 0.914137 0.610801 0.365546 0.088 Uiso 1 1 calc R U . . .
H59C H 0.806996 0.665534 0.356430 0.088 Uiso 1 1 calc R U . . .
C74 C 0.5903(6) 0.0280(5) 0.9051(5) 0.0347(16) Uani 1 1 d . . . . .
C60 C 0.6742(6) 0.5223(7) 0.2456(6) 0.047(2) Uani 1 1 d . . . . .
C61 C 0.6535(7) 0.4687(8) 0.1694(5) 0.057(2) Uani 1 1 d . . . . .
H61 H 0.707036 0.430790 0.156205 0.068 Uiso 1 1 calc R U . . .
C62 C 0.5565(7) 0.4679(7) 0.1106(5) 0.056(2) Uani 1 1 d . . . . .
C77 C 0.7920(6) 0.0254(6) 1.0197(5) 0.0384(18) Uani 1 1 d . . . . .
C63 C 0.4758(7) 0.5201(7) 0.1287(5) 0.054(2) Uani 1 1 d . . . . .
C76 C 0.7079(6) 0.0670(7) 1.0465(5) 0.0482(19) Uani 1 1 d . . . . .
C64 C 0.4973(7) 0.5776(7) 0.2057(7) 0.053(2) Uani 1 1 d . . . . .
H64 H 0.443574 0.615244 0.218873 0.063 Uiso 1 1 calc R U . . .
C75 C 0.6071(6) 0.0691(7) 0.9855(5) 0.048(2) Uani 1 1 d . . . . .
H75 H 0.551127 0.100243 1.002357 0.058 Uiso 1 1 calc R U . . .
C65 C 0.5961(7) 0.5807(6) 0.2635(5) 0.049(2) Uani 1 1 d . . . . .
H65 H 0.610595 0.622004 0.314737 0.059 Uiso 1 1 calc R U . . .
C66 C 0.5342(8) 0.4098(9) 0.0290(6) 0.078(3) Uani 1 1 d . . . . .
H66 H 0.587705 0.372803 0.014482 0.094 Uiso 1 1 calc R U . . .
C80 C 0.7273(7) 0.1112(9) 1.1301(5) 0.076(3) Uani 1 1 d . . . . .
H80 H 0.671327 0.140770 1.148430 0.092 Uiso 1 1 calc R U . . .
C67 C 0.4340(8) 0.4086(9) -0.0277(7) 0.079(3) Uani 1 1 d . . . . .
H67 H 0.419358 0.372427 -0.081663 0.095 Uiso 1 1 calc R U . . .
C81 C 0.8254(7) 0.1125(9) 1.1855(5) 0.076(3) Uani 1 1 d . . . . .
H81 H 0.837013 0.141340 1.242292 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3531(8) 0.4631(9) -0.0031(6) 0.075(3) Uani 1 1 d . . . . .
C82 C 0.9101(6) 0.0701(7) 1.1572(6) 0.052(2) Uani 1 1 d . . . . .
C69 C 0.3704(8) 0.5162(8) 0.0699(7) 0.068(3) Uani 1 1 d . . . . .
H69 H 0.315517 0.551448 0.084094 0.081 Uiso 1 1 calc R U . . .
C70 C 0.1676(9) 0.4920(9) -0.0450(7) 0.086(3) Uani 1 1 d . . . . .
H70A H 0.182409 0.565983 -0.039133 0.129 Uiso 1 1 calc R U . . .
H70B H 0.153104 0.464615 0.009221 0.129 Uiso 1 1 calc R U . . .
H70C H 0.105088 0.474283 -0.092325 0.129 Uiso 1 1 calc R U . . .
C108 C 0.3176(7) 0.2881(7) 0.7211(6) 0.026(2) Uani 1 1 d . . . . .
H108 H 0.379296 0.326512 0.754530 0.031 Uiso 1 1 calc R U . . .
C85 C 0.9345(7) 0.5519(6) 0.7039(6) 0.035(2) Uani 1 1 d . . . . .
H85 H 0.867644 0.559183 0.718452 0.041 Uiso 1 1 calc R U . . .
C84 C 1.0950(6) 0.0456(8) 1.1917(6) 0.068(3) Uani 1 1 d . . . . .
H84A H 1.082257 -0.027962 1.181428 0.102 Uiso 1 1 calc R U . . .
H84B H 1.159232 0.061661 1.237872 0.102 Uiso 1 1 calc R U . . .
H84C H 1.105499 0.078746 1.138434 0.102 Uiso 1 1 calc R U . . .
C83 C 0.8942(6) 0.0282(7) 1.0773(5) 0.049(2) Uani 1 1 d . . . . .
H83 H 0.951346 0.000371 1.059247 0.059 Uiso 1 1 calc R U . . .
C107 C 0.2165(6) 0.2971(6) 0.7422(5) 0.0265(17) Uani 1 1 d . . . . .
H107 H 0.211293 0.339932 0.788960 0.032 Uiso 1 1 calc R U . . .
C86 C 1.0262(6) 0.6063(6) 0.7527(5) 0.036(2) Uani 1 1 d . . . . .
H86 H 1.021759 0.649599 0.799468 0.044 Uiso 1 1 calc R U . . .
C106 C 0.1283(5) 0.2436(6) 0.6943(5) 0.0250(17) Uani 1 1 d . . . . .
H106 H 0.059946 0.250014 0.706140 0.030 Uiso 1 1 calc R U . . .
C87 C 1.1225(6) 0.5965(6) 0.7324(6) 0.0345(19) Uani 1 1 d . . . . .
H87 H 1.185812 0.633051 0.765368 0.041 Uiso 1 1 calc R U . . .
C105 C 0.1379(6) 0.1785(5) 0.6269(5) 0.0208(16) Uani 1 1 d . . . . .
C88 C 1.1286(6) 0.5338(6) 0.6643(5) 0.0251(17) Uani 1 1 d . . . . .
C102 C 0.2397(5) 0.1748(6) 0.6091(5) 0.0180(16) Uani 1 1 d . . . . .
C89 C 1.0316(6) 0.4791(6) 0.6175(5) 0.0208(17) Uani 1 1 d . . . . .
C104 C 0.0473(5) 0.1198(6) 0.5720(5) 0.0267(17) Uani 1 1 d . . . . .
H104 H -0.022306 0.123476 0.582387 0.032 Uiso 1 1 calc R U . . .
C90 C 1.0338(6) 0.4160(6) 0.5449(5) 0.0191(16) Uani 1 1 d . . . . .
C103 C 0.0589(6) 0.0605(6) 0.5070(5) 0.0287(17) Uani 1 1 d . . . . .
H103 H -0.002192 0.022082 0.472689 0.034 Uiso 1 1 calc R U . . .
C91 C 1.2266(5) 0.5228(6) 0.6377(5) 0.0270(18) Uani 1 1 d . . . . .
H91 H 1.291130 0.559916 0.667885 0.032 Uiso 1 1 calc R U . . .
C101 C 0.2520(6) 0.1102(6) 0.5397(5) 0.0210(17) Uani 1 1 d . . . . .
C92 C 1.2289(6) 0.4608(5) 0.5708(5) 0.0265(17) Uani 1 1 d . . . . .
H92 H 1.295532 0.454004 0.555817 0.032 Uiso 1 1 calc R U . . .
C100 C 0.1624(5) 0.0539(6) 0.4884(5) 0.0240(17) Uani 1 1 d . . . . .
C93 C 1.1343(5) 0.4050(5) 0.5216(5) 0.0208(16) Uani 1 1 d . . . . .
C99 C 0.1757(6) -0.0046(5) 0.4190(5) 0.0266(16) Uani 1 1 d . . . . .
H99 H 0.116056 -0.043981 0.383729 0.032 Uiso 1 1 calc R U . . .
C94 C 1.1313(6) 0.3414(6) 0.4509(5) 0.0263(17) Uani 1 1 d . . . . .
H94 H 1.195653 0.333008 0.432697 0.032 Uiso 1 1 calc R U . . .
C98 C 0.2759(5) -0.0046(6) 0.4025(5) 0.0272(16) Uani 1 1 d . . . . .
H98 H 0.287002 -0.043080 0.355078 0.033 Uiso 1 1 calc R U . . .
C95 C 1.0374(6) 0.2912(6) 0.4076(5) 0.0259(17) Uani 1 1 d . . . . .
H95 H 1.035403 0.247234 0.359691 0.031 Uiso 1 1 calc R U . . .
C97 C 0.3623(6) 0.0536(6) 0.4573(5) 0.0223(16) Uani 1 1 d . . . . .
H97 H 0.431377 0.053306 0.445103 0.027 Uiso 1 1 calc R U . . .
C96 C 0.9438(7) 0.3058(7) 0.4353(6) 0.0264(19) Uani 1 1 d . . . . .
H96 H 0.878167 0.271113 0.404336 0.032 Uiso 1 1 calc R U . . .
O1D O 0.5199(4) 0.8052(4) 0.4466(5) 0.0744(18) Uani 1 1 d D . . . .
O3D O 0.9896(5) -0.1717(5) 0.2623(5) 0.0753(18) Uani 1 1 d . . . . .
C2D C 0.3159(6) 0.7453(6) 0.4724(6) 0.062(2) Uani 1 1 d . . . . .
H2DA H 0.334357 0.738242 0.415880 0.092 Uiso 1 1 calc R U . . .
H2DB H 0.246655 0.772841 0.464733 0.092 Uiso 1 1 calc R U . . .
H2DC H 0.311441 0.678734 0.498951 0.092 Uiso 1 1 calc R U . . .
N1D N 0.3967(4) 0.8125(4) 0.5274(4) 0.0446(15) Uani 1 1 d . . . . .
N3D N 0.8118(7) -0.1783(6) 0.2010(8) 0.074(3) Uani 1 1 d . . . . .
C1D C 0.4936(6) 0.8374(5) 0.5133(6) 0.0518(19) Uani 1 1 d . . . . .
H1D H 0.544297 0.880123 0.554106 0.062 Uiso 1 1 calc R U . . .
C7D C 0.8990(9) -0.1553(9) 0.2651(10) 0.086(4) Uani 1 1 d . . . . .
H7D H 0.889107 -0.123875 0.316454 0.104 Uiso 1 1 calc R U . . .
C79 C 0.6733(6) -0.0184(6) 0.8813(5) 0.0411(18) Uani 1 1 d . . . . .
H79 H 0.661372 -0.049534 0.825343 0.049 Uiso 1 1 calc R U . . .
C78 C 0.7713(6) -0.0199(6) 0.9366(6) 0.046(2) Uani 1 1 d . . . . .
H78 H 0.825889 -0.051966 0.918570 0.056 Uiso 1 1 calc R U . . .
C9D C 0.7084(9) -0.1547(9) 0.2093(10) 0.112(6) Uani 1 1 d . . . . .
H9DA H 0.712495 -0.130016 0.268500 0.134 Uiso 1 1 calc R U . . .
H9DB H 0.657345 -0.215732 0.196813 0.134 Uiso 1 1 calc R U . . .
H9DC H 0.684495 -0.102125 0.168236 0.134 Uiso 1 1 calc R U . . .
C8D C 0.8157(12) -0.2305(11) 0.1250(9) 0.102(5) Uani 1 1 d . . . . .
H8DA H 0.796748 -0.186800 0.075249 0.153 Uiso 1 1 calc R U . . .
H8DB H 0.764862 -0.291786 0.117520 0.153 Uiso 1 1 calc R U . . .
H8DC H 0.888315 -0.249471 0.128837 0.153 Uiso 1 1 calc R U . . .
O2D O 0.3672(5) 0.7200(6) -0.2040(4) 0.090(2) Uani 1 1 d D . . . .
C3D C 0.3682(6) 0.8503(6) 0.6037(6) 0.055(2) Uani 1 1 d . . . . .
H3DA H 0.302173 0.883412 0.586897 0.083 Uiso 1 1 calc R U . . .
H3DB H 0.426135 0.899501 0.634623 0.083 Uiso 1 1 calc R U . . .
H3DC H 0.356751 0.793883 0.641693 0.083 Uiso 1 1 calc R U . . .
N2D N 0.4459(8) 0.7563(6) -0.0618(6) 0.060(2) Uani 1 1 d D U . . .
C4D C 0.4470(11) 0.7221(12) -0.1442(9) 0.050(4) Uani 0.538(16) 1 d . . P A 1
H4D H 0.510899 0.699550 -0.154972 0.060 Uiso 0.538(16) 1 calc R U P A 1
C5D C 0.3404(19) 0.785(2) -0.0559(16) 0.123(7) Uani 0.538(16) 1 d D . P A 1
H5DA H 0.330659 0.775583 0.003475 0.185 Uiso 0.538(16) 1 calc R U P A 1
H5DB H 0.284449 0.741849 -0.095945 0.185 Uiso 0.538(16) 1 calc R U P A 1
H5DC H 0.335671 0.855986 -0.071225 0.185 Uiso 0.538(16) 1 calc R U P A 1
C6D C 0.5350(19) 0.766(2) 0.0015(16) 0.123(7) Uani 0.538(16) 1 d D U P A 1
H6DA H 0.593120 0.737920 -0.018774 0.148 Uiso 0.538(16) 1 calc R U P A 1
H6DB H 0.521394 0.729526 0.052399 0.148 Uiso 0.538(16) 1 calc R U P A 1
H6DC H 0.555633 0.838057 0.017003 0.148 Uiso 0.538(16) 1 calc R U P A 1
C4D' C 0.3665(12) 0.7564(17) -0.1311(6) 0.090(11) Uani 0.462(16) 1 d D . P A 2
H4D' H 0.304410 0.786302 -0.124970 0.108 Uiso 0.462(16) 1 calc R U P A 2
C6D' C 0.438(2) 0.8036(18) 0.0243(17) 0.087(10) Uani 0.462(16) 1 d D . P A 2
H6DD H 0.488262 0.865314 0.036826 0.130 Uiso 0.462(16) 1 calc R U P A 2
H6DE H 0.456465 0.755253 0.070635 0.130 Uiso 0.462(16) 1 calc R U P A 2
H6DF H 0.364990 0.820604 0.020771 0.130 Uiso 0.462(16) 1 calc R U P A 2
C5D' C 0.5391(19) 0.7105(18) -0.0639(17) 0.084(8) Uani 0.462(16) 1 d D . P A 2
H5DD H 0.572182 0.740763 -0.109447 0.126 Uiso 0.462(16) 1 calc R U P A 2
H5DE H 0.520543 0.637646 -0.076073 0.126 Uiso 0.462(16) 1 calc R U P A 2
H5DF H 0.589563 0.721204 -0.007735 0.126 Uiso 0.462(16) 1 calc R U P A 2
O1W O 0.7306(4) 0.7440(4) 0.4681(5) 0.0752(19) Uani 1 1 d D . . . .
H1W H 0.739(7) 0.6753(16) 0.473(6) 0.113 Uiso 1 1 d D U . . .
H2W H 0.662(2) 0.766(5) 0.459(7) 0.113 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O7 2.368(5) . ?
Eu1 O1 2.387(6) . ?
Eu1 O5 2.387(6) . ?
Eu1 O10 2.465(7) . ?
Eu1 O4 2.486(6) . ?
Eu1 O9 2.508(6) . ?
Eu1 O3 2.567(6) . ?
Eu1 N2 2.612(7) . ?
Eu1 N1 2.615(7) . ?
Eu1 C57 2.808(11) . ?
Eu1 C15 2.916(9) . ?
Eu1 Eu2 3.9459(3) . ?
C1 O1 1.267(10) . ?
C1 O2 1.272(9) . ?
C1 C2 1.535(11) . ?
N1 C85 1.332(10) . ?
N1 C89 1.357(9) . ?
Eu2 O6 2.365(5) . ?
Eu2 O3 2.368(5) . ?
Eu2 O2 2.378(6) . ?
Eu2 O11 2.432(6) . ?
Eu2 O8 2.501(5) . ?
Eu2 O12 2.506(6) . ?
Eu2 O7 2.522(6) . ?
Eu2 N4 2.571(6) . ?
Eu2 N3 2.637(6) . ?
Eu2 C71 2.813(9) . ?
Eu2 C43 2.886(9) . ?
C2 C3 1.502(11) . ?
C2 C4 1.516(10) . ?
C2 H2 1.0000 . ?
N2 C96 1.315(11) . ?
N2 C90 1.351(10) . ?
O3 C15 1.268(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C97 1.304(10) . ?
N3 C101 1.384(10) . ?
O4 C15 1.263(10) . ?
C4 C5 1.362(8) . ?
C4 C9 1.403(10) . ?
N4 C108 1.313(11) . ?
N4 C102 1.374(10) . ?
O5 C29 1.243(10) . ?
C5 C6 1.410(8) . ?
C5 H5 0.9500 . ?
O9 C57 1.296(12) . ?
C9 C8 1.391(12) . ?
C9 H9 0.9500 . ?
O10 C57 1.209(12) . ?
C10 C11 1.354(9) . ?
C10 C6 1.411(8) . ?
C10 H10 0.9500 . ?
O13 C12 1.370(8) . ?
O13 C14 1.404(11) . ?
C13 C12 1.390(10) . ?
C13 C7 1.424(10) . ?
C13 H13 0.9500 . ?
O14 C26 1.370(7) . ?
O14 C28 1.422(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O15 C40 1.374(8) . ?
O15 C42 1.456(10) . ?
C15 C16 1.504(12) . ?
O17 C68 1.375(11) . ?
O17 C70 1.418(12) . ?
C17 C16 1.528(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 C7 1.408(9) . ?
O6 C29 1.267(10) . ?
C7 C8 1.394(10) . ?
O7 C43 1.284(10) . ?
O8 C43 1.242(10) . ?
C8 H8 0.9500 . ?
C11 C12 1.408(10) . ?
C11 H11 0.9500 . ?
O11 C71 1.273(11) . ?
O12 C71 1.244(10) . ?
C16 C18 1.503(10) . ?
C16 H16 1.0000 . ?
O16 C54 1.379(7) . ?
O16 C56 1.405(10) . ?
C18 C19 1.380(8) . ?
C18 C23 1.416(9) . ?
O18 C82 1.367(10) . ?
O18 C84 1.424(10) . ?
C19 C20 1.412(8) . ?
C19 H19 0.9500 . ?
C20 C24 1.416(7) . ?
C20 C21 1.418(8) . ?
C21 C27 1.418(8) . ?
C21 C22 1.432(8) . ?
C22 C23 1.363(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.365(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(8) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.538(11) . ?
C30 C31 1.525(9) . ?
C30 C32 1.533(10) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.362(9) . ?
C32 C37 1.412(11) . ?
C33 C34 1.447(11) . ?
C33 H33 0.9500 . ?
C34 C38 1.396(11) . ?
C34 C35 1.405(11) . ?
C35 C36 1.422(9) . ?
C35 C41 1.445(9) . ?
C38 C39 1.380(11) . ?
C38 H38 0.9500 . ?
C37 C36 1.383(9) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C39 C40 1.394(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.360(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41 0.9500 . ?
C71 C72 1.530(11) . ?
C57 C58 1.559(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 C54 1.376(9) . ?
C55 C49 1.418(9) . ?
C55 H55 0.9500 . ?
C54 C53 1.390(10) . ?
C53 C52 1.370(9) . ?
C53 H53 0.9500 . ?
C52 C48 1.422(8) . ?
C52 H52 0.9500 . ?
C51 C50 1.339(9) . ?
C51 C46 1.409(9) . ?
C51 H51 0.9500 . ?
C50 C49 1.425(8) . ?
C50 H50 0.9500 . ?
C49 C48 1.393(9) . ?
C48 C47 1.420(8) . ?
C47 C46 1.361(8) . ?
C47 H47 0.9500 . ?
C46 C44 1.516(10) . ?
C45 C44 1.526(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 C43 1.518(13) . ?
C44 H44 1.0000 . ?
C72 C74 1.523(10) . ?
C72 C73 1.550(9) . ?
C72 H72 1.0000 . ?
C58 C59 1.467(11) . ?
C58 C60 1.536(11) . ?
C58 H58 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C74 C75 1.347(10) . ?
C74 C79 1.403(10) . ?
C60 C61 1.358(12) . ?
C60 C65 1.403(12) . ?
C61 C62 1.383(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.382(13) . ?
C62 C66 1.459(13) . ?
C77 C78 1.402(11) . ?
C77 C76 1.403(10) . ?
C77 C83 1.424(11) . ?
C63 C64 1.396(12) . ?
C63 C69 1.463(12) . ?
C76 C80 1.407(11) . ?
C76 C75 1.440(10) . ?
C64 C65 1.390(13) . ?
C64 H64 0.9500 . ?
C75 H75 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.400(13) . ?
C66 H66 0.9500 . ?
C80 C81 1.368(12) . ?
C80 H80 0.9500 . ?
C67 C68 1.443(15) . ?
C67 H67 0.9500 . ?
C81 C82 1.427(12) . ?
C81 H81 0.9500 . ?
C68 C69 1.315(14) . ?
C82 C83 1.346(12) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C108 C107 1.426(11) . ?
C108 H108 0.9500 . ?
C85 C86 1.391(12) . ?
C85 H85 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 H83 0.9500 . ?
C107 C106 1.350(10) . ?
C107 H107 0.9500 . ?
C86 C87 1.364(10) . ?
C86 H86 0.9500 . ?
C106 C105 1.404(9) . ?
C106 H106 0.9500 . ?
C87 C88 1.380(10) . ?
C87 H87 0.9500 . ?
C105 C102 1.403(10) . ?
C105 C104 1.446(10) . ?
C88 C89 1.429(11) . ?
C88 C91 1.432(10) . ?
C102 C101 1.436(10) . ?
C89 C90 1.426(10) . ?
C104 C103 1.335(10) . ?
C104 H104 0.9500 . ?
C90 C93 1.440(10) . ?
C103 C100 1.435(9) . ?
C103 H103 0.9500 . ?
C91 C92 1.346(9) . ?
C91 H91 0.9500 . ?
C101 C100 1.398(11) . ?
C92 C93 1.425(10) . ?
C92 H92 0.9500 . ?
C100 C99 1.393(10) . ?
C93 C94 1.390(10) . ?
C99 C98 1.370(9) . ?
C99 H99 0.9500 . ?
C94 C95 1.358(10) . ?
C94 H94 0.9500 . ?
C98 C97 1.409(10) . ?
C98 H98 0.9500 . ?
C95 C96 1.397(12) . ?
C95 H95 0.9500 . ?
C97 H97 0.9500 . ?
C96 H96 0.9500 . ?
O1D C1D 1.261(10) . ?
O3D C7D 1.216(12) . ?
C2D N1D 1.430(9) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
N1D C1D 1.322(9) . ?
N1D C3D 1.439(10) . ?
N3D C7D 1.347(15) . ?
N3D C8D 1.399(15) . ?
N3D C9D 1.429(14) . ?
C1D H1D 0.9500 . ?
C7D H7D 0.9500 . ?
C79 C78 1.370(11) . ?
C79 H79 0.9500 . ?
C78 H78 0.9500 . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
O2D C4D 1.233(15) . ?
O2D C4D' 1.2513(15) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
N2D C4D' 1.3250(15) . ?
N2D C6D 1.34(2) . ?
N2D C4D 1.383(15) . ?
N2D C5D' 1.40(2) . ?
N2D C5D 1.47(3) . ?
N2D C6D' 1.52(2) . ?
C4D H4D 0.9500 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C4D' H4D' 0.9500 . ?
C6D' H6DD 0.9800 . ?
C6D' H6DE 0.9800 . ?
C6D' H6DF 0.9800 . ?
C5D' H5DD 0.9800 . ?
C5D' H5DE 0.9800 . ?
C5D' H5DF 0.9800 . ?
O1W H1W 0.9301(15) . ?
O1W H2W 0.9302(15) . ?

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
O7 Eu1 O1 74.21(19) . . ?
O7 Eu1 O5 76.48(19) . . ?
O1 Eu1 O5 138.57(19) . . ?
O7 Eu1 O10 74.8(2) . . ?
O1 Eu1 O10 124.4(2) . . ?
O5 Eu1 O10 73.6(2) . . ?
O7 Eu1 O4 122.82(19) . . ?
O1 Eu1 O4 96.0(2) . . ?
O5 Eu1 O4 76.20(19) . . ?
O10 Eu1 O4 139.6(2) . . ?
O7 Eu1 O9 92.8(2) . . ?
O1 Eu1 O9 84.4(2) . . ?
O5 Eu1 O9 125.9(2) . . ?
O10 Eu1 O9 52.6(2) . . ?
O4 Eu1 O9 143.20(19) . . ?
O7 Eu1 O3 72.76(16) . . ?
O1 Eu1 O3 71.99(19) . . ?
O5 Eu1 O3 71.77(19) . . ?
O10 Eu1 O3 136.8(2) . . ?
O4 Eu1 O3 51.22(17) . . ?
O9 Eu1 O3 154.79(18) . . ?
O7 Eu1 N2 140.7(2) . . ?
O1 Eu1 N2 141.3(2) . . ?
O5 Eu1 N2 77.75(19) . . ?
O10 Eu1 N2 69.8(2) . . ?
O4 Eu1 N2 78.2(2) . . ?
O9 Eu1 N2 78.9(2) . . ?
O3 Eu1 N2 125.3(2) . . ?
O7 Eu1 N1 152.00(19) . . ?
O1 Eu1 N1 79.1(2) . . ?
O5 Eu1 N1 130.86(19) . . ?
O10 Eu1 N1 115.0(2) . . ?
O4 Eu1 N1 68.0(2) . . ?
O9 Eu1 N1 76.0(2) . . ?
O3 Eu1 N1 107.0(2) . . ?
N2 Eu1 N1 63.1(2) . . ?
O7 Eu1 C57 85.8(2) . . ?
O1 Eu1 C57 107.9(3) . . ?
O5 Eu1 C57 98.4(3) . . ?
O10 Eu1 C57 25.5(2) . . ?
O4 Eu1 C57 147.3(2) . . ?
O9 Eu1 C57 27.5(3) . . ?
O3 Eu1 C57 157.9(2) . . ?
N2 Eu1 C57 69.2(2) . . ?
N1 Eu1 C57 94.4(3) . . ?
O7 Eu1 C15 97.8(2) . . ?
O1 Eu1 C15 84.2(2) . . ?
O5 Eu1 C15 71.5(2) . . ?
O10 Eu1 C15 145.0(2) . . ?
O4 Eu1 C15 25.49(19) . . ?
O9 Eu1 C15 161.7(2) . . ?
O3 Eu1 C15 25.7(2) . . ?
N2 Eu1 C15 101.5(2) . . ?
N1 Eu1 C15 87.8(2) . . ?
C57 Eu1 C15 167.9(3) . . ?
O7 Eu1 Eu2 37.55(14) . . ?
O1 Eu1 Eu2 69.16(14) . . ?
O5 Eu1 Eu2 69.72(13) . . ?
O10 Eu1 Eu2 107.68(14) . . ?
O4 Eu1 Eu2 85.79(12) . . ?
O9 Eu1 Eu2 127.53(14) . . ?
O3 Eu1 Eu2 35.22(12) . . ?
N2 Eu1 Eu2 146.35(15) . . ?
N1 Eu1 Eu2 136.30(15) . . ?
C57 Eu1 Eu2 123.1(2) . . ?
C15 Eu1 Eu2 60.43(16) . . ?
O1 C1 O2 124.0(8) . . ?
O1 C1 C2 118.0(7) . . ?
O2 C1 C2 118.0(8) . . ?
C85 N1 C89 118.5(7) . . ?
C85 N1 Eu1 122.2(5) . . ?
C89 N1 Eu1 119.0(5) . . ?
C1 O1 Eu1 138.5(5) . . ?
O6 Eu2 O3 74.63(18) . . ?
O6 Eu2 O2 137.01(19) . . ?
O3 Eu2 O2 74.27(19) . . ?
O6 Eu2 O11 78.7(2) . . ?
O3 Eu2 O11 92.09(19) . . ?
O2 Eu2 O11 131.2(2) . . ?
O6 Eu2 O8 96.86(18) . . ?
O3 Eu2 O8 123.83(19) . . ?
O2 Eu2 O8 76.99(19) . . ?
O11 Eu2 O8 141.64(19) . . ?
O6 Eu2 O12 123.7(2) . . ?
O3 Eu2 O12 79.80(19) . . ?
O2 Eu2 O12 78.4(2) . . ?
O11 Eu2 O12 52.9(2) . . ?
O8 Eu2 O12 138.46(18) . . ?
O6 Eu2 O7 71.59(19) . . ?
O3 Eu2 O7 73.60(16) . . ?
O2 Eu2 O7 71.64(19) . . ?
O11 Eu2 O7 149.46(19) . . ?
O8 Eu2 O7 51.76(16) . . ?
O12 Eu2 O7 144.17(18) . . ?
O6 Eu2 N4 136.73(19) . . ?
O3 Eu2 N4 145.69(19) . . ?
O2 Eu2 N4 83.04(19) . . ?
O11 Eu2 N4 83.7(2) . . ?
O8 Eu2 N4 73.68(19) . . ?
O12 Eu2 N4 70.53(19) . . ?
O7 Eu2 N4 123.20(19) . . ?
O6 Eu2 N3 73.65(19) . . ?
O3 Eu2 N3 147.44(19) . . ?
O2 Eu2 N3 136.46(19) . . ?
O11 Eu2 N3 74.7(2) . . ?
O8 Eu2 N3 67.63(19) . . ?
O12 Eu2 N3 112.4(2) . . ?
O7 Eu2 N3 102.88(19) . . ?
N4 Eu2 N3 63.6(2) . . ?
O6 Eu2 C71 103.2(2) . . ?
O3 Eu2 C71 88.0(2) . . ?
O2 Eu2 C71 104.6(2) . . ?
O11 Eu2 C71 26.9(2) . . ?
O8 Eu2 C71 146.2(2) . . ?
O12 Eu2 C71 26.3(2) . . ?
O7 Eu2 C71 161.58(19) . . ?
N4 Eu2 C71 73.0(2) . . ?
N3 Eu2 C71 92.1(2) . . ?
O6 Eu2 C43 84.7(2) . . ?
O3 Eu2 C43 99.1(2) . . ?
O2 Eu2 C43 71.7(2) . . ?
O11 Eu2 C43 156.8(2) . . ?
O8 Eu2 C43 25.39(19) . . ?
O12 Eu2 C43 149.1(2) . . ?
O7 Eu2 C43 26.4(2) . . ?
N4 Eu2 C43 97.8(2) . . ?
N3 Eu2 C43 85.2(2) . . ?
C71 Eu2 C43 170.6(2) . . ?
O6 Eu2 Eu1 68.30(13) . . ?
O3 Eu2 Eu1 38.69(14) . . ?
O2 Eu2 Eu1 68.84(13) . . ?
O11 Eu2 Eu1 125.45(13) . . ?
O8 Eu2 Eu1 85.98(12) . . ?
O12 Eu2 Eu1 115.17(12) . . ?
O7 Eu2 Eu1 34.91(12) . . ?
N4 Eu2 Eu1 148.48(15) . . ?
N3 Eu2 Eu1 130.13(15) . . ?
C71 Eu2 Eu1 126.68(16) . . ?
C43 Eu2 Eu1 60.73(16) . . ?
C3 C2 C4 115.1(6) . . ?
C3 C2 C1 109.7(7) . . ?
C4 C2 C1 109.5(6) . . ?
C3 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C96 N2 C90 118.6(7) . . ?
C96 N2 Eu1 121.7(5) . . ?
C90 N2 Eu1 119.6(5) . . ?
C1 O2 Eu2 139.2(5) . . ?
C15 O3 Eu2 156.3(6) . . ?
C15 O3 Eu1 92.7(5) . . ?
Eu2 O3 Eu1 106.1(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C97 N3 C101 117.4(7) . . ?
C97 N3 Eu2 123.9(5) . . ?
C101 N3 Eu2 118.5(5) . . ?
C15 O4 Eu1 96.6(5) . . ?
C5 C4 C9 118.6(6) . . ?
C5 C4 C2 123.1(6) . . ?
C9 C4 C2 118.4(6) . . ?
C108 N4 C102 118.1(7) . . ?
C108 N4 Eu2 120.7(5) . . ?
C102 N4 Eu2 121.1(5) . . ?
C29 O5 Eu1 134.1(5) . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C57 O9 Eu1 89.2(6) . . ?
C8 C9 C4 120.7(7) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C57 O10 Eu1 93.3(6) . . ?
C11 C10 C6 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C6 C10 H10 119.2 . . ?
C12 O13 C14 117.3(6) . . ?
C12 C13 C7 119.2(7) . . ?
C12 C13 H13 120.4 . . ?
C7 C13 H13 120.4 . . ?
C26 O14 C28 116.3(5) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 O15 C42 116.1(6) . . ?
O4 C15 O3 119.4(8) . . ?
O4 C15 C16 119.8(7) . . ?
O3 C15 C16 120.8(8) . . ?
O4 C15 Eu1 57.9(4) . . ?
O3 C15 Eu1 61.6(5) . . ?
C16 C15 Eu1 175.4(6) . . ?
C68 O17 C70 118.6(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 C10 118.4(6) . . ?
C5 C6 C10 122.7(6) . . ?
C29 O6 Eu2 138.1(5) . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 C13 120.8(7) . . ?
C6 C7 C13 120.2(6) . . ?
C43 O7 Eu1 154.8(6) . . ?
C43 O7 Eu2 92.8(5) . . ?
Eu1 O7 Eu2 107.5(2) . . ?
C43 O8 Eu2 94.9(5) . . ?
C9 C8 C7 120.6(8) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C71 O11 Eu2 93.5(5) . . ?
C71 O12 Eu2 90.7(5) . . ?
O13 C12 C13 124.7(7) . . ?
O13 C12 C11 115.2(6) . . ?
C13 C12 C11 120.1(7) . . ?
C18 C16 C15 108.3(7) . . ?
C18 C16 C17 115.5(7) . . ?
C15 C16 C17 109.0(7) . . ?
C18 C16 H16 108.0 . . ?
C15 C16 H16 108.0 . . ?
C17 C16 H16 108.0 . . ?
C54 O16 C56 116.2(6) . . ?
C19 C18 C23 117.7(5) . . ?
C19 C18 C16 123.6(6) . . ?
C23 C18 C16 118.6(6) . . ?
C82 O18 C84 116.7(7) . . ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C24 122.3(5) . . ?
C19 C20 C21 119.6(5) . . ?
C24 C20 C21 118.0(5) . . ?
C27 C21 C20 121.0(5) . . ?
C27 C21 C22 121.2(5) . . ?
C20 C21 C22 117.8(5) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C18 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C18 C23 H23 118.9 . . ?
C25 C24 C20 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C20 C24 H24 119.9 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 O14 124.3(6) . . ?
C27 C26 C25 120.9(6) . . ?
O14 C26 C25 114.8(5) . . ?
C26 C27 C21 118.7(6) . . ?
C26 C27 H27 120.7 . . ?
C21 C27 H27 120.7 . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 O6 127.8(8) . . ?
O5 C29 C30 117.2(7) . . ?
O6 C29 C30 114.9(7) . . ?
C31 C30 C32 113.7(6) . . ?
C31 C30 C29 112.0(6) . . ?
C32 C30 C29 108.6(6) . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C29 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 119.6(7) . . ?
C33 C32 C30 120.8(7) . . ?
C37 C32 C30 119.6(6) . . ?
C32 C33 C34 121.0(7) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C38 C34 C35 120.6(8) . . ?
C38 C34 C33 121.1(8) . . ?
C35 C34 C33 118.2(7) . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 C41 119.5(6) . . ?
C36 C35 C41 120.1(7) . . ?
C39 C38 C34 118.8(8) . . ?
C39 C38 H38 120.6 . . ?
C34 C38 H38 120.6 . . ?
C36 C37 C32 121.6(6) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C37 C36 C35 119.1(6) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C39 C40 121.1(7) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 O15 124.8(7) . . ?
C41 C40 C39 121.9(7) . . ?
O15 C40 C39 113.3(6) . . ?
O15 C42 H42A 109.5 . . ?
O15 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O15 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 C35 118.0(7) . . ?
C40 C41 H41 121.0 . . ?
C35 C41 H41 121.0 . . ?
O12 C71 O11 121.8(8) . . ?
O12 C71 C72 120.4(8) . . ?
O11 C71 C72 117.8(8) . . ?
O12 C71 Eu2 63.0(4) . . ?
O11 C71 Eu2 59.7(5) . . ?
C72 C71 Eu2 167.7(5) . . ?
O10 C57 O9 123.1(10) . . ?
O10 C57 C58 117.0(9) . . ?
O9 C57 C58 119.8(10) . . ?
O10 C57 Eu1 61.2(6) . . ?
O9 C57 Eu1 63.3(5) . . ?
C58 C57 Eu1 165.2(6) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 C49 118.1(7) . . ?
C54 C55 H55 120.9 . . ?
C49 C55 H55 120.9 . . ?
C55 C54 O16 124.9(7) . . ?
C55 C54 C53 120.8(6) . . ?
O16 C54 C53 114.3(6) . . ?
C52 C53 C54 121.4(6) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C53 C52 C48 119.8(6) . . ?
C53 C52 H52 120.1 . . ?
C48 C52 H52 120.1 . . ?
C50 C51 C46 122.2(6) . . ?
C50 C51 H51 118.9 . . ?
C46 C51 H51 118.9 . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C48 C49 C55 121.8(6) . . ?
C48 C49 C50 117.7(5) . . ?
C55 C49 C50 120.5(6) . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 C52 118.1(5) . . ?
C47 C48 C52 122.5(6) . . ?
C46 C47 C48 121.9(6) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C46 C51 117.7(5) . . ?
C47 C46 C44 124.0(6) . . ?
C51 C46 C44 118.3(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C44 C43 110.9(7) . . ?
C46 C44 C45 114.0(6) . . ?
C43 C44 C45 106.3(7) . . ?
C46 C44 H44 108.5 . . ?
C43 C44 H44 108.5 . . ?
C45 C44 H44 108.5 . . ?
O8 C43 O7 120.4(8) . . ?
O8 C43 C44 121.9(7) . . ?
O7 C43 C44 117.7(8) . . ?
O8 C43 Eu2 59.7(4) . . ?
O7 C43 Eu2 60.8(5) . . ?
C44 C43 Eu2 175.2(6) . . ?
C74 C72 C71 108.5(6) . . ?
C74 C72 C73 114.2(6) . . ?
C71 C72 C73 108.7(6) . . ?
C74 C72 H72 108.4 . . ?
C71 C72 H72 108.4 . . ?
C73 C72 H72 108.4 . . ?
C59 C58 C60 113.5(7) . . ?
C59 C58 C57 112.2(8) . . ?
C60 C58 C57 109.2(6) . . ?
C59 C58 H58 107.2 . . ?
C60 C58 H58 107.2 . . ?
C57 C58 H58 107.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C75 C74 C79 118.6(7) . . ?
C75 C74 C72 123.6(7) . . ?
C79 C74 C72 117.7(7) . . ?
C61 C60 C65 118.9(8) . . ?
C61 C60 C58 122.0(8) . . ?
C65 C60 C58 119.1(8) . . ?
C60 C61 C62 121.7(8) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 120.7(8) . . ?
C63 C62 C66 117.7(8) . . ?
C61 C62 C66 121.6(9) . . ?
C78 C77 C76 118.3(7) . . ?
C78 C77 C83 122.0(7) . . ?
C76 C77 C83 119.7(8) . . ?
C62 C63 C64 118.0(8) . . ?
C62 C63 C69 121.9(9) . . ?
C64 C63 C69 120.1(9) . . ?
C77 C76 C80 118.8(7) . . ?
C77 C76 C75 118.9(7) . . ?
C80 C76 C75 122.2(7) . . ?
C65 C64 C63 121.1(8) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C74 C75 C76 121.5(7) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C64 C65 C60 119.4(8) . . ?
C64 C65 H65 120.3 . . ?
C60 C65 H65 120.3 . . ?
C67 C66 C62 119.9(10) . . ?
C67 C66 H66 120.1 . . ?
C62 C66 H66 120.1 . . ?
C81 C80 C76 121.1(8) . . ?
C81 C80 H80 119.4 . . ?
C76 C80 H80 119.4 . . ?
C66 C67 C68 119.0(10) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C80 C81 C82 119.3(9) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C69 C68 O17 125.4(10) . . ?
C69 C68 C67 122.7(9) . . ?
O17 C68 C67 111.9(9) . . ?
C83 C82 O18 125.7(7) . . ?
C83 C82 C81 120.8(8) . . ?
O18 C82 C81 113.4(8) . . ?
C68 C69 C63 118.8(10) . . ?
C68 C69 H69 120.6 . . ?
C63 C69 H69 120.6 . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N4 C108 C107 123.1(8) . . ?
N4 C108 H108 118.4 . . ?
C107 C108 H108 118.4 . . ?
N1 C85 C86 123.0(7) . . ?
N1 C85 H85 118.5 . . ?
C86 C85 H85 118.5 . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83 C77 120.2(7) . . ?
C82 C83 H83 119.9 . . ?
C77 C83 H83 119.9 . . ?
C106 C107 C108 118.7(7) . . ?
C106 C107 H107 120.6 . . ?
C108 C107 H107 120.6 . . ?
C87 C86 C85 119.0(7) . . ?
C87 C86 H86 120.5 . . ?
C85 C86 H86 120.5 . . ?
C107 C106 C105 119.9(7) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C86 C87 C88 120.4(7) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C102 C105 C106 118.2(7) . . ?
C102 C105 C104 118.5(6) . . ?
C106 C105 C104 123.2(7) . . ?
C87 C88 C89 117.8(7) . . ?
C87 C88 C91 123.2(7) . . ?
C89 C88 C91 119.0(7) . . ?
N4 C102 C105 121.9(7) . . ?
N4 C102 C101 118.4(7) . . ?
C105 C102 C101 119.6(7) . . ?
N1 C89 C90 119.0(7) . . ?
N1 C89 C88 121.3(7) . . ?
C90 C89 C88 119.6(7) . . ?
C103 C104 C105 121.7(7) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
N2 C90 C89 118.8(7) . . ?
N2 C90 C93 121.6(7) . . ?
C89 C90 C93 119.6(7) . . ?
C104 C103 C100 120.8(7) . . ?
C104 C103 H103 119.6 . . ?
C100 C103 H103 119.6 . . ?
C92 C91 C88 121.2(7) . . ?
C92 C91 H91 119.4 . . ?
C88 C91 H91 119.4 . . ?
N3 C101 C100 121.6(7) . . ?
N3 C101 C102 118.2(7) . . ?
C100 C101 C102 120.1(7) . . ?
C91 C92 C93 122.1(7) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C99 C100 C101 119.1(7) . . ?
C99 C100 C103 121.7(7) . . ?
C101 C100 C103 119.2(7) . . ?
C94 C93 C92 124.7(6) . . ?
C94 C93 C90 116.9(7) . . ?
C92 C93 C90 118.4(6) . . ?
C98 C99 C100 119.0(7) . . ?
C98 C99 H99 120.5 . . ?
C100 C99 H99 120.5 . . ?
C95 C94 C93 120.8(7) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C99 C98 C97 118.6(7) . . ?
C99 C98 H98 120.7 . . ?
C97 C98 H98 120.7 . . ?
C94 C95 C96 118.5(7) . . ?
C94 C95 H95 120.8 . . ?
C96 C95 H95 120.8 . . ?
N3 C97 C98 124.3(7) . . ?
N3 C97 H97 117.9 . . ?
C98 C97 H97 117.9 . . ?
N2 C96 C95 123.7(8) . . ?
N2 C96 H96 118.1 . . ?
C95 C96 H96 118.1 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
C1D N1D C2D 124.1(7) . . ?
C1D N1D C3D 120.2(7) . . ?
C2D N1D C3D 115.6(6) . . ?
C7D N3D C8D 122.5(10) . . ?
C7D N3D C9D 121.1(12) . . ?
C8D N3D C9D 116.3(11) . . ?
O1D C1D N1D 121.1(8) . . ?
O1D C1D H1D 119.5 . . ?
N1D C1D H1D 119.5 . . ?
O3D C7D N3D 124.8(13) . . ?
O3D C7D H7D 117.6 . . ?
N3D C7D H7D 117.6 . . ?
C78 C79 C74 121.6(7) . . ?
C78 C79 H79 119.2 . . ?
C74 C79 H79 119.2 . . ?
C79 C78 C77 120.8(7) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C6D N2D C4D 121.5(16) . . ?
C4D' N2D C5D' 121.5(14) . . ?
C6D N2D C5D 126.3(18) . . ?
C4D N2D C5D 112.0(13) . . ?
C4D' N2D C6D' 121.2(14) . . ?
C5D' N2D C6D' 117.3(16) . . ?
O2D C4D N2D 121.6(12) . . ?
O2D C4D H4D 119.2 . . ?
N2D C4D H4D 119.2 . . ?
N2D C5D H5DA 109.5 . . ?
N2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
O2D C4D' N2D 124.9(10) . . ?
O2D C4D' H4D' 117.5 . . ?
N2D C4D' H4D' 117.5 . . ?
N2D C6D' H6DD 109.5 . . ?
N2D C6D' H6DE 109.5 . . ?
H6DD C6D' H6DE 109.5 . . ?
N2D C6D' H6DF 109.5 . . ?
H6DD C6D' H6DF 109.5 . . ?
H6DE C6D' H6DF 109.5 . . ?
N2D C5D' H5DD 109.5 . . ?
N2D C5D' H5DE 109.5 . . ?
H5DD C5D' H5DE 109.5 . . ?
N2D C5D' H5DF 109.5 . . ?
H5DD C5D' H5DF 109.5 . . ?
H5DE C5D' H5DF 109.5 . . ?
H1W O1W H2W 120(7) . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties,Luminescent,chiral'
####################################################################### 
# 
# 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_S-3_Tb
_database_code_depnum_ccdc_archive 'CCDC 1855791'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H117 N7 O22 Tb2'
_chemical_formula_weight         2291.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.8145(5)
_cell_length_b                   13.2959(6)
_cell_length_c                   15.8108(7)
_cell_angle_alpha                89.955(2)
_cell_angle_beta                 77.517(2)
_cell_angle_gamma                84.175(2)
_cell_volume                     2616.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.45

_exptl_crystal_description       needles
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.078
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_max          0.300
_exptl_absorpt_coefficient_mu    1.417
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90676
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.315
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21321
_reflns_number_gt                19803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.9827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.019(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21321
_refine_ls_number_parameters     1382
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.01162(2) 0.21692(2) 0.53913(2) 0.01885(7) Uani 1 1 d . . . . .
N1 N 1.1711(4) 0.1004(4) 0.4445(4) 0.0211(12) Uani 1 1 d . . . . .
Tb2 Tb 0.76062(2) 0.36649(2) 0.47672(2) 0.02207(8) Uani 1 1 d . . . . .
N2 N 1.1937(4) 0.2213(5) 0.5786(4) 0.0218(12) Uani 1 1 d . . . . .
O1 O 0.9359(4) 0.1197(4) 0.4495(3) 0.0238(11) Uani 1 1 d . . . . .
O2 O 0.7827(4) 0.1984(4) 0.4236(3) 0.0249(11) Uani 1 1 d . . . . .
O3 O 0.9477(4) 0.3310(4) 0.4310(3) 0.0254(12) Uani 1 1 d . . . . .
O5 O 0.9856(4) 0.3834(4) 0.5958(3) 0.0266(11) Uani 1 1 d . . . . .
O6 O 0.8357(4) 0.4665(4) 0.5673(3) 0.0287(12) Uani 1 1 d . . . . .
O7 O 0.8260(4) 0.2516(4) 0.5881(3) 0.0211(10) Uani 1 1 d . . . . .
O8 O 0.6526(4) 0.2765(4) 0.5950(3) 0.0264(12) Uani 1 1 d . . . . .
O9 O 1.0136(4) 0.0562(4) 0.6097(3) 0.0346(11) Uani 1 1 d . U . . .
O10 O 0.9929(4) 0.1884(4) 0.6975(3) 0.0332(12) Uani 1 1 d . . . . .
O11 O 0.7557(5) 0.5214(4) 0.3891(4) 0.0412(12) Uani 1 1 d . U . . .
O12 O 0.7964(4) 0.3753(5) 0.3189(4) 0.0400(13) Uani 1 1 d . . . . .
O14 O 1.6425(3) 0.3929(4) 0.0290(3) 0.0488(11) Uani 1 1 d . . . . .
C14 C 1.3095(6) 0.2010(7) -0.1065(5) 0.062(2) Uani 1 1 d . . . . .
H14A H 1.373070 0.205640 -0.153124 0.093 Uiso 1 1 calc R U . . .
H14B H 1.313065 0.244776 -0.057599 0.093 Uiso 1 1 calc R U . . .
H14C H 1.244606 0.222631 -0.127775 0.093 Uiso 1 1 calc R U . . .
O15 O 0.3945(4) 0.7686(4) 0.9734(4) 0.0755(17) Uani 1 1 d . . . . .
O16 O 0.4175(3) -0.2534(3) 0.5070(3) 0.0416(9) Uani 1 1 d . . . . .
O17 O 0.5219(4) 0.0705(5) 1.1374(3) 0.0675(16) Uani 1 1 d . . . . .
O18 O 1.2664(5) 0.4424(6) -0.1414(4) 0.0811(19) Uani 1 1 d . . . . .
N3 N 0.5930(5) 0.4792(5) 0.5580(4) 0.0250(13) Uani 1 1 d . . . . .
N4 N 0.5858(5) 0.3550(5) 0.4229(4) 0.0265(13) Uani 1 1 d . . . . .
O4 O 1.1210(4) 0.3108(4) 0.4229(3) 0.0227(11) Uani 1 1 d . . . . .
C1 C 0.8572(6) 0.1288(6) 0.4130(5) 0.0229(16) Uani 1 1 d . . . . .
C2 C 0.8584(5) 0.0448(6) 0.3456(5) 0.0303(16) Uani 1 1 d . . . . .
H2 H 0.891145 -0.019509 0.366165 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7441(4) 0.0281(5) 0.3364(3) 0.0379(13) Uani 1 1 d . . . . .
H3A H 0.711922 0.088545 0.312321 0.057 Uiso 1 1 calc R U . . .
H3B H 0.700039 0.015325 0.393477 0.057 Uiso 1 1 calc R U . . .
H3C H 0.747534 -0.030141 0.297615 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9308(4) 0.0706(5) 0.2599(4) 0.0349(15) Uani 1 1 d . . . . .
C5 C 1.0068(4) -0.0003(5) 0.2145(3) 0.0385(13) Uani 1 1 d . . . . .
H5 H 1.011447 -0.067456 0.234905 0.046 Uiso 1 1 calc R U . . .
C6 C 1.0793(6) 0.0241(7) 0.1369(5) 0.0412(19) Uani 1 1 d . . . . .
C7 C 1.0714(4) 0.1241(5) 0.1070(3) 0.0385(13) Uani 1 1 d . . . . .
C8 C 0.9898(4) 0.1969(5) 0.1534(3) 0.0388(13) Uani 1 1 d . . . . .
H8 H 0.982196 0.263788 0.132782 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9222(4) 0.1702(5) 0.2279(3) 0.0372(13) Uani 1 1 d . . . . .
H9 H 0.868551 0.219356 0.258616 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1593(5) -0.0473(6) 0.0907(4) 0.0491(17) Uani 1 1 d . . . . .
H10 H 1.163924 -0.115348 0.109106 0.059 Uiso 1 1 calc R U . . .
C11 C 1.2313(5) -0.0193(6) 0.0188(4) 0.0530(17) Uani 1 1 d . . . . .
H11 H 1.285041 -0.068244 -0.012253 0.064 Uiso 1 1 calc R U . . .
C12 C 1.2260(4) 0.0803(6) -0.0087(4) 0.0454(15) Uani 1 1 d . . . . .
C13 C 1.1469(4) 0.1521(6) 0.0309(4) 0.0425(14) Uani 1 1 d . . . . .
H13 H 1.141614 0.218602 0.009065 0.051 Uiso 1 1 calc R U . . .
O13 O 1.3064(3) 0.0969(4) -0.0784(3) 0.0538(12) Uani 1 1 d . . . . .
C15 C 1.0413(6) 0.3512(6) 0.3977(5) 0.0237(17) Uani 1 1 d . . . . .
C16 C 1.0564(6) 0.4306(6) 0.3264(5) 0.0301(18) Uani 1 1 d . . . . .
H16 H 0.999855 0.425566 0.292331 0.036 Uiso 1 1 calc R U . . .
C17 C 1.0346(5) 0.5337(4) 0.3728(4) 0.0367(12) Uani 1 1 d . . . . .
H17A H 1.036953 0.587147 0.329904 0.055 Uiso 1 1 calc R U . . .
H17B H 1.089430 0.540849 0.406417 0.055 Uiso 1 1 calc R U . . .
H17C H 0.963462 0.539273 0.411775 0.055 Uiso 1 1 calc R U . . .
C18 C 1.1646(4) 0.4114(4) 0.2648(3) 0.0292(11) Uani 1 1 d . . . . .
C23 C 1.1900(5) 0.3195(5) 0.2176(4) 0.0422(14) Uani 1 1 d . . . . .
H23 H 1.139011 0.271299 0.226194 0.051 Uiso 1 1 calc R U . . .
C19 C 1.2405(4) 0.4787(4) 0.2543(3) 0.0319(11) Uani 1 1 d . . . . .
H19 H 1.225245 0.540999 0.286124 0.038 Uiso 1 1 calc R U . . .
C20 C 1.3422(4) 0.4562(4) 0.1960(3) 0.0310(11) Uani 1 1 d . . . . .
C21 C 1.3642(4) 0.3658(4) 0.1485(3) 0.0336(12) Uani 1 1 d . . . . .
C22 C 1.2839(5) 0.2975(5) 0.1609(4) 0.0466(15) Uani 1 1 d . . . . .
H22 H 1.296897 0.235513 0.128658 0.056 Uiso 1 1 calc R U . . .
C27 C 1.4651(5) 0.3404(5) 0.0897(4) 0.0403(14) Uani 1 1 d . . . . .
H27 H 1.479052 0.279074 0.056480 0.048 Uiso 1 1 calc R U . . .
C24 C 1.4241(5) 0.5224(5) 0.1871(4) 0.0453(14) Uani 1 1 d . . . . .
H24 H 1.411918 0.583818 0.220148 0.054 Uiso 1 1 calc R U . . .
C26 C 1.5414(4) 0.4075(5) 0.0827(3) 0.0384(13) Uani 1 1 d . . . . .
C25 C 1.5205(5) 0.4975(5) 0.1309(4) 0.0461(15) Uani 1 1 d . . . . .
H25 H 1.574440 0.542646 0.124725 0.055 Uiso 1 1 calc R U . . .
C28 C 1.6592(7) 0.3134(6) -0.0331(6) 0.081(3) Uani 1 1 d . . . . .
H28A H 1.596717 0.314510 -0.059589 0.122 Uiso 1 1 calc R U . . .
H28B H 1.669173 0.248580 -0.004834 0.122 Uiso 1 1 calc R U . . .
H28C H 1.723475 0.321931 -0.077984 0.122 Uiso 1 1 calc R U . . .
C29 C 0.9162(6) 0.4604(6) 0.6018(5) 0.0269(17) Uani 1 1 d . . . . .
C30 C 0.9346(6) 0.5523(6) 0.6534(5) 0.0330(16) Uani 1 1 d . . . . .
H30 H 0.995242 0.531557 0.682308 0.040 Uiso 1 1 calc R U . . .
C31 C 0.9690(5) 0.6357(4) 0.5902(4) 0.0444(14) Uani 1 1 d . . . . .
H31A H 1.038933 0.613430 0.552574 0.067 Uiso 1 1 calc R U . . .
H31B H 0.974770 0.696848 0.622796 0.067 Uiso 1 1 calc R U . . .
H31C H 0.915546 0.650417 0.554817 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8363(4) 0.5838(4) 0.7230(3) 0.0285(10) Uani 1 1 d . . . . .
C37 C 0.8118(6) 0.5200(5) 0.7936(5) 0.0504(18) Uani 1 1 d . . . . .
H37 H 0.856933 0.459158 0.795653 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7700(4) 0.6706(4) 0.7214(3) 0.0298(10) Uani 1 1 d . . . . .
H33 H 0.787170 0.715239 0.674617 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7222(8) 0.5440(6) 0.8610(6) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.709254 0.501545 0.909737 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6768(4) 0.6964(4) 0.7867(3) 0.0292(10) Uani 1 1 d . . . . .
C35 C 0.6514(5) 0.6307(4) 0.8568(4) 0.0415(13) Uani 1 1 d . . . . .
C38 C 0.6054(5) 0.7845(4) 0.7837(4) 0.0370(12) Uani 1 1 d . . . . .
H38 H 0.621572 0.829693 0.737270 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5149(5) 0.8054(4) 0.8455(4) 0.0430(14) Uani 1 1 d . . . . .
H39 H 0.468060 0.864595 0.841890 0.052 Uiso 1 1 calc R U . . .
C40 C 0.4893(5) 0.7397(5) 0.9156(4) 0.0509(16) Uani 1 1 d . . . . .
C42 C 0.3750(8) 0.7163(7) 1.0531(6) 0.097(3) Uani 1 1 d . . . . .
H42A H 0.305069 0.742807 1.088609 0.145 Uiso 1 1 calc R U . . .
H42B H 0.431566 0.726133 1.084338 0.145 Uiso 1 1 calc R U . . .
H42C H 0.374888 0.643993 1.041226 0.145 Uiso 1 1 calc R U . . .
C41 C 0.5566(6) 0.6532(5) 0.9217(5) 0.0554(18) Uani 1 1 d . . . . .
H41 H 0.539502 0.609256 0.968949 0.066 Uiso 1 1 calc R U . . .
C43 C 0.7301(5) 0.2326(6) 0.6233(5) 0.0206(16) Uani 1 1 d . . . . .
C44 C 0.7114(6) 0.1593(6) 0.6953(5) 0.0280(16) Uani 1 1 d . . . . .
H44 H 0.781654 0.138362 0.711293 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6350(5) 0.2123(5) 0.7742(4) 0.0405(14) Uani 1 1 d . . . . .
H45A H 0.666621 0.270841 0.791658 0.061 Uiso 1 1 calc R U . . .
H45B H 0.623269 0.165041 0.822099 0.061 Uiso 1 1 calc R U . . .
H45C H 0.566130 0.234852 0.759227 0.061 Uiso 1 1 calc R U . . .
C46 C 0.6723(4) 0.0670(4) 0.6617(3) 0.0283(10) Uani 1 1 d . . . . .
C47 C 0.5679(4) 0.0430(4) 0.6850(3) 0.0269(10) Uani 1 1 d . . . . .
H47 H 0.518763 0.081234 0.729933 0.032 Uiso 1 1 calc R U . . .
C48 C 0.5322(4) -0.0369(4) 0.6436(3) 0.0262(10) Uani 1 1 d . . . . .
C49 C 0.6049(4) -0.0942(4) 0.5761(3) 0.0279(10) Uani 1 1 d . . . . .
C50 C 0.7139(4) -0.0725(4) 0.5566(3) 0.0302(11) Uani 1 1 d . . . . .
H50 H 0.765342 -0.112858 0.514662 0.036 Uiso 1 1 calc R U . . .
C51 C 0.7453(4) 0.0055(4) 0.5975(3) 0.0301(11) Uani 1 1 d . . . . .
H51 H 0.818337 0.019151 0.582615 0.036 Uiso 1 1 calc R U . . .
C52 C 0.4243(4) -0.0602(4) 0.6653(3) 0.0325(11) Uani 1 1 d . . . . .
H52 H 0.375003 -0.024747 0.711881 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3906(4) -0.1329(4) 0.6199(4) 0.0367(12) Uani 1 1 d . . . . .
H53 H 0.318240 -0.148256 0.635504 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4626(4) -0.1859(4) 0.5496(4) 0.0342(11) Uani 1 1 d . . . . .
C56 C 0.4861(5) -0.3043(5) 0.4332(4) 0.0436(14) Uani 1 1 d . . . . .
H56A H 0.511200 -0.254735 0.389606 0.065 Uiso 1 1 calc R U . . .
H56B H 0.446365 -0.351940 0.408795 0.065 Uiso 1 1 calc R U . . .
H56C H 0.548010 -0.341342 0.450538 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5685(4) -0.1691(4) 0.5292(3) 0.0316(11) Uani 1 1 d . . . . .
H55 H 0.617280 -0.207333 0.484052 0.038 Uiso 1 1 calc R U . . .
C57 C 1.0110(6) 0.0960(7) 0.6846(5) 0.0339(16) Uani 1 1 d . U . . .
C58 C 1.0384(5) 0.0239(6) 0.7548(4) 0.0412(15) Uani 1 1 d . . . . .
H58 H 1.062938 -0.045054 0.728306 0.049 Uiso 1 1 calc R U . . .
C59 C 1.1312(5) 0.0640(6) 0.7890(4) 0.0491(16) Uani 1 1 d . . . . .
H59A H 1.192974 0.068468 0.740734 0.074 Uiso 1 1 calc R U . . .
H59B H 1.152120 0.017686 0.832125 0.074 Uiso 1 1 calc R U . . .
H59C H 1.107321 0.131183 0.815793 0.074 Uiso 1 1 calc R U . . .
C60 C 0.9359(5) 0.0191(5) 0.8239(4) 0.0389(14) Uani 1 1 d . . . . .
C65 C 0.8512(6) -0.0268(5) 0.8010(5) 0.0465(17) Uani 1 1 d . . . . .
H65 H 0.862013 -0.057034 0.744908 0.056 Uiso 1 1 calc R U . . .
C61 C 0.9204(5) 0.0597(6) 0.9049(4) 0.0504(18) Uani 1 1 d . . . . .
H61 H 0.976950 0.090069 0.921863 0.060 Uiso 1 1 calc R U . . .
C64 C 0.7547(6) -0.0290(6) 0.8565(5) 0.052(2) Uani 1 1 d . . . . .
H64 H 0.699873 -0.061549 0.838997 0.062 Uiso 1 1 calc R U . . .
C62 C 0.8185(5) 0.0574(6) 0.9659(4) 0.0512(17) Uani 1 1 d . . . . .
C63 C 0.7348(5) 0.0161(6) 0.9395(5) 0.0427(16) Uani 1 1 d . . . . .
C66 C 0.8000(6) 0.1014(9) 1.0497(5) 0.085(3) Uani 1 1 d . . . . .
H66 H 0.856133 0.131138 1.067831 0.101 Uiso 1 1 calc R U . . .
C67 C 0.7021(6) 0.1017(9) 1.1049(5) 0.080(3) Uani 1 1 d . . . . .
H67 H 0.690895 0.129670 1.161847 0.096 Uiso 1 1 calc R U . . .
C68 C 0.6169(6) 0.0602(7) 1.0772(5) 0.0569(19) Uani 1 1 d . . . . .
C70 C 0.4309(6) 0.0358(8) 1.1130(5) 0.069(2) Uani 1 1 d . . . . .
H70A H 0.419417 0.069537 1.060147 0.104 Uiso 1 1 calc R U . . .
H70B H 0.367222 0.051586 1.159756 0.104 Uiso 1 1 calc R U . . .
H70C H 0.443345 -0.037445 1.102354 0.104 Uiso 1 1 calc R U . . .
C69 C 0.6322(6) 0.0186(6) 0.9974(5) 0.0537(19) Uani 1 1 d . . . . .
H69 H 0.574791 -0.009127 0.979512 0.064 Uiso 1 1 calc R U . . .
C71 C 0.7688(7) 0.4656(8) 0.3213(5) 0.044(2) Uani 1 1 d . U . . .
C72 C 0.7438(6) 0.5113(6) 0.2354(4) 0.0493(18) Uani 1 1 d . . . . .
H72 H 0.700397 0.463475 0.212705 0.059 Uiso 1 1 calc R U . . .
C73 C 0.6775(6) 0.6098(6) 0.2504(4) 0.0593(18) Uani 1 1 d . . . . .
H73A H 0.669791 0.638372 0.194618 0.089 Uiso 1 1 calc R U . . .
H73B H 0.712322 0.656106 0.280887 0.089 Uiso 1 1 calc R U . . .
H73C H 0.606341 0.600322 0.285550 0.089 Uiso 1 1 calc R U . . .
C74 C 0.8491(5) 0.5130(6) 0.1675(5) 0.0524(17) Uani 1 1 d . U . . .
C79 C 0.9270(7) 0.5713(6) 0.1851(4) 0.0541(17) Uani 1 1 d . U . . .
H79 H 0.912582 0.612305 0.236372 0.065 Uiso 1 1 calc R U . . .
C75 C 0.8696(6) 0.4602(7) 0.0920(5) 0.061(2) Uani 1 1 d . . . . .
H75 H 0.815721 0.422328 0.079123 0.073 Uiso 1 1 calc R U . . .
C78 C 1.0268(6) 0.5690(6) 0.1267(6) 0.057(2) Uani 1 1 d . . . . .
H78 H 1.080324 0.607503 0.139237 0.069 Uiso 1 1 calc R U . . .
C76 C 0.9660(7) 0.4593(7) 0.0327(5) 0.064(2) Uani 1 1 d . . . . .
C77 C 1.0482(6) 0.5106(7) 0.0501(4) 0.060(2) Uani 1 1 d . . . . .
C80 C 0.9892(8) 0.4005(10) -0.0491(6) 0.088(3) Uani 1 1 d . . . . .
H80 H 0.935708 0.363669 -0.063934 0.106 Uiso 1 1 calc R U . . .
C81 C 1.0896(8) 0.3991(9) -0.1047(6) 0.086(2) Uani 1 1 d . U . . .
H81 H 1.104643 0.361571 -0.157831 0.104 Uiso 1 1 calc R U . . .
C82 C 1.1715(7) 0.4548(9) -0.0815(5) 0.080(2) Uani 1 1 d . U . . .
C84 C 1.3578(9) 0.4835(9) -0.1247(7) 0.092(3) Uani 1 1 d . . . . .
H84A H 1.420795 0.460740 -0.170154 0.138 Uiso 1 1 calc R U . . .
H84B H 1.370107 0.460759 -0.068343 0.138 Uiso 1 1 calc R U . . .
H84C H 1.345713 0.557510 -0.123956 0.138 Uiso 1 1 calc R U . . .
C83 C 1.1532(7) 0.5079(8) -0.0082(6) 0.074(3) Uani 1 1 d . . . . .
H83 H 1.207742 0.543649 0.006182 0.089 Uiso 1 1 calc R U . . .
C96 C 1.2053(6) 0.2797(6) 0.6422(5) 0.0305(18) Uani 1 1 d . . . . .
H96 H 1.143382 0.317564 0.675833 0.037 Uiso 1 1 calc R U . . .
C85 C 1.1623(5) 0.0451(5) 0.3784(5) 0.0271(15) Uani 1 1 d . . . . .
H85 H 1.092931 0.044206 0.366315 0.033 Uiso 1 1 calc R U . . .
C95 C 1.3066(6) 0.2887(5) 0.6629(4) 0.0301(15) Uani 1 1 d . . . . .
H95 H 1.311701 0.331684 0.709488 0.036 Uiso 1 1 calc R U . . .
C86 C 1.2489(5) -0.0130(5) 0.3239(4) 0.0300(14) Uani 1 1 d . . . . .
H86 H 1.238182 -0.051454 0.276438 0.036 Uiso 1 1 calc R U . . .
C94 C 1.3953(5) 0.2358(5) 0.6158(4) 0.0288(15) Uani 1 1 d . . . . .
H94 H 1.463687 0.242362 0.628085 0.035 Uiso 1 1 calc R U . . .
C87 C 1.3489(5) -0.0125(5) 0.3412(4) 0.0305(15) Uani 1 1 d . . . . .
H87 H 1.408903 -0.051691 0.306390 0.037 Uiso 1 1 calc R U . . .
C93 C 1.3859(5) 0.1710(5) 0.5485(4) 0.0225(13) Uani 1 1 d . . . . .
C88 C 1.3620(5) 0.0463(5) 0.4108(5) 0.0262(15) Uani 1 1 d . . . . .
C89 C 1.2716(6) 0.1030(5) 0.4606(4) 0.0225(14) Uani 1 1 d . . . . .
C92 C 1.4773(5) 0.1124(6) 0.4941(4) 0.0310(16) Uani 1 1 d . . . . .
H92 H 1.547072 0.116095 0.504597 0.037 Uiso 1 1 calc R U . . .
C90 C 1.2836(5) 0.1670(5) 0.5300(4) 0.0207(14) Uani 1 1 d . . . . .
C91 C 1.4652(5) 0.0533(5) 0.4296(4) 0.0309(15) Uani 1 1 d . . . . .
H91 H 1.526444 0.015022 0.395355 0.037 Uiso 1 1 calc R U . . .
C97 C 0.5949(6) 0.5408(6) 0.6236(5) 0.0340(17) Uani 1 1 d . . . . .
H97 H 0.661957 0.548125 0.638011 0.041 Uiso 1 1 calc R U . . .
C98 C 0.5018(6) 0.5955(6) 0.6727(5) 0.0403(18) Uani 1 1 d . . . . .
H98 H 0.506457 0.638394 0.719483 0.048 Uiso 1 1 calc R U . . .
C99 C 0.4049(6) 0.5865(6) 0.6525(5) 0.0384(17) Uani 1 1 d . . . . .
H99 H 0.341643 0.623423 0.685056 0.046 Uiso 1 1 calc R U . . .
C100 C 0.3987(5) 0.5235(5) 0.5843(5) 0.0289(15) Uani 1 1 d . . . . .
C101 C 0.4961(5) 0.4697(5) 0.5375(5) 0.0222(14) Uani 1 1 d . . . . .
C102 C 0.4931(5) 0.4058(5) 0.4653(4) 0.0221(14) Uani 1 1 d . . . . .
C103 C 0.2996(5) 0.5133(5) 0.5578(5) 0.0293(15) Uani 1 1 d . . . . .
H103 H 0.234940 0.550120 0.588127 0.035 Uiso 1 1 calc R U . . .
C104 C 0.2977(5) 0.4520(5) 0.4905(4) 0.0287(15) Uani 1 1 d . . . . .
H104 H 0.231023 0.445791 0.474885 0.034 Uiso 1 1 calc R U . . .
C106 C 0.3947(5) 0.3323(5) 0.3712(4) 0.0285(15) Uani 1 1 d . . . . .
H106 H 0.329762 0.324028 0.353423 0.034 Uiso 1 1 calc R U . . .
C105 C 0.3931(5) 0.3958(5) 0.4415(4) 0.0246(14) Uani 1 1 d . . . . .
C107 C 0.4890(5) 0.2821(5) 0.3278(4) 0.0288(14) Uani 1 1 d . . . . .
H107 H 0.490966 0.238914 0.279468 0.035 Uiso 1 1 calc R U . . .
C108 C 0.5834(6) 0.2958(7) 0.3565(5) 0.0285(17) Uani 1 1 d . . . . .
H108 H 0.649108 0.260446 0.326305 0.034 Uiso 1 1 calc R U . . .
O1D O 0.0043(4) 0.7962(4) 0.3668(4) 0.0712(15) Uani 1 1 d . . . . .
N1D N 0.1281(4) 0.8034(3) 0.4478(4) 0.0473(13) Uani 1 1 d . . . . .
C1D C 0.0310(5) 0.8280(5) 0.4328(5) 0.0520(16) Uani 1 1 d . . . . .
H1D H -0.019732 0.870907 0.473181 0.062 Uiso 1 1 calc R U . . .
C2D C 0.2089(6) 0.7364(5) 0.3934(6) 0.066(2) Uani 1 1 d . . . . .
H2DA H 0.213535 0.670182 0.420339 0.099 Uiso 1 1 calc R U . . .
H2DB H 0.278346 0.764003 0.385469 0.099 Uiso 1 1 calc R U . . .
H2DC H 0.190284 0.728999 0.336915 0.099 Uiso 1 1 calc R U . . .
C3D C 0.1564(6) 0.8420(5) 0.5247(5) 0.0569(17) Uani 1 1 d . . . . .
H3DA H 0.223625 0.873323 0.508091 0.085 Uiso 1 1 calc R U . . .
H3DB H 0.165633 0.786183 0.563819 0.085 Uiso 1 1 calc R U . . .
H3DC H 0.098967 0.892447 0.554100 0.085 Uiso 1 1 calc R U . . .
O3D O 0.5359(5) 0.8190(5) 0.1842(5) 0.0817(17) Uani 1 1 d . . . . .
C7D C 0.6253(10) 0.8344(9) 0.1875(9) 0.090(3) Uani 1 1 d . . . . .
H7D H 0.635191 0.863591 0.239668 0.108 Uiso 1 1 calc R U . . .
N3D N 0.7138(8) 0.8137(6) 0.1229(8) 0.082(3) Uani 1 1 d . . . . .
C9D C 0.8191(9) 0.8358(10) 0.1329(11) 0.129(6) Uani 1 1 d . . . . .
H9DA H 0.870344 0.775389 0.117579 0.155 Uiso 1 1 calc R U . . .
H9DB H 0.815169 0.856000 0.193204 0.155 Uiso 1 1 calc R U . . .
H9DC H 0.842775 0.890958 0.094695 0.155 Uiso 1 1 calc R U . . .
C8D C 0.7105(13) 0.7605(11) 0.0471(8) 0.112(5) Uani 1 1 d . . . . .
H8DA H 0.636210 0.748309 0.047691 0.168 Uiso 1 1 calc R U . . .
H8DB H 0.755127 0.695664 0.044052 0.168 Uiso 1 1 calc R U . . .
H8DC H 0.737948 0.800377 -0.003552 0.168 Uiso 1 1 calc R U . . .
O2D O 0.1596(5) 0.7104(6) 0.7163(4) 0.095(2) Uani 1 1 d D U . . .
N2D N 0.0783(8) 0.7471(6) 0.8574(5) 0.0644(19) Uani 1 1 d . U . . .
C6D C -0.013(3) 0.756(2) 0.9200(15) 0.125(6) Uani 0.513(15) 1 d . U P A 1
H6DA H -0.038313 0.827345 0.931925 0.187 Uiso 0.513(15) 1 calc R U P A 1
H6DB H 0.001525 0.724171 0.972878 0.187 Uiso 0.513(15) 1 calc R U P A 1
H6DC H -0.068195 0.721695 0.900401 0.187 Uiso 0.513(15) 1 calc R U P A 1
C5D C 0.183(2) 0.773(2) 0.8690(14) 0.125(6) Uani 0.513(15) 1 d . . P A 1
H5DA H 0.237457 0.715998 0.848421 0.150 Uiso 0.513(15) 1 calc R U P A 1
H5DB H 0.178980 0.786378 0.930517 0.150 Uiso 0.513(15) 1 calc R U P A 1
H5DC H 0.201768 0.832916 0.835710 0.150 Uiso 0.513(15) 1 calc R U P A 1
C4D C 0.0800(10) 0.7105(11) 0.7749(8) 0.054(4) Uani 0.513(15) 1 d . . P A 1
H4D H 0.017681 0.684935 0.763706 0.064 Uiso 0.513(15) 1 calc R U P A 1
C4D' C 0.159(2) 0.7480(13) 0.7923(7) 0.087(8) Uani 0.487(15) 1 d D U P A 2
H4D' H 0.220925 0.777402 0.800459 0.105 Uiso 0.487(15) 1 calc R U P A 2
C5D' C -0.0122(17) 0.7019(18) 0.8573(19) 0.094(8) Uani 0.487(15) 1 d . . P A 2
H5DD H -0.048944 0.733563 0.814205 0.113 Uiso 0.487(15) 1 calc R U P A 2
H5DE H -0.060138 0.709683 0.914804 0.113 Uiso 0.487(15) 1 calc R U P A 2
H5DF H 0.007116 0.629793 0.842733 0.113 Uiso 0.487(15) 1 calc R U P A 2
C6D' C 0.081(3) 0.7946(19) 0.9421(17) 0.098(9) Uani 0.487(15) 1 d . . P A 2
H6DD H 0.152718 0.816103 0.939581 0.118 Uiso 0.487(15) 1 calc R U P A 2
H6DE H 0.065520 0.745485 0.988169 0.118 Uiso 0.487(15) 1 calc R U P A 2
H6DF H 0.027302 0.853521 0.954214 0.118 Uiso 0.487(15) 1 calc R U P A 2
O1W O 0.7928(4) 0.7340(4) 0.3903(4) 0.0746(16) Uani 1 1 d D . . . .
H1W H 0.783(7) 0.667(2) 0.404(6) 0.089 Uiso 1 1 d D U . . .
H2W H 0.863(3) 0.752(6) 0.378(5) 0.089 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O7 2.335(5) . ?
Tb1 O1 2.340(5) . ?
Tb1 O5 2.353(5) . ?
Tb1 O9 2.410(5) . ?
Tb1 O4 2.478(5) . ?
Tb1 O10 2.495(5) . ?
Tb1 O3 2.499(5) . ?
Tb1 N2 2.548(6) . ?
Tb1 N1 2.619(6) . ?
Tb1 C57 2.805(8) . ?
Tb1 C15 2.845(7) . ?
Tb1 Tb2 3.9172(3) . ?
N1 C85 1.309(9) . ?
N1 C89 1.369(9) . ?
Tb2 O3 2.348(5) . ?
Tb2 O2 2.356(5) . ?
Tb2 O6 2.368(5) . ?
Tb2 O12 2.443(6) . ?
Tb2 O8 2.462(5) . ?
Tb2 O11 2.485(6) . ?
Tb2 O7 2.552(5) . ?
Tb2 N4 2.581(6) . ?
Tb2 N3 2.583(6) . ?
Tb2 C71 2.774(9) . ?
Tb2 C43 2.905(8) . ?
N2 C96 1.314(10) . ?
N2 C90 1.374(9) . ?
O1 C1 1.261(9) . ?
O2 C1 1.244(9) . ?
O3 C15 1.257(9) . ?
O5 C29 1.275(9) . ?
O6 C29 1.263(9) . ?
O7 C43 1.285(8) . ?
O8 C43 1.265(9) . ?
O9 C57 1.290(9) . ?
O10 C57 1.235(10) . ?
O11 C71 1.275(10) . ?
O12 C71 1.214(11) . ?
O14 C26 1.382(6) . ?
O14 C28 1.411(9) . ?
C14 O13 1.455(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O15 C40 1.373(8) . ?
O15 C42 1.425(10) . ?
O16 C54 1.366(6) . ?
O16 C56 1.425(7) . ?
O17 C68 1.369(9) . ?
O17 C70 1.423(9) . ?
O18 C82 1.366(10) . ?
O18 C84 1.415(12) . ?
N3 C97 1.327(9) . ?
N3 C101 1.367(9) . ?
N4 C108 1.321(10) . ?
N4 C102 1.345(9) . ?
O4 C15 1.247(9) . ?
C1 C2 1.540(10) . ?
C2 C4 1.528(9) . ?
C2 C3 1.541(8) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.365(8) . ?
C4 C9 1.420(9) . ?
C5 C6 1.428(9) . ?
C5 H5 0.9500 . ?
C6 C10 1.402(10) . ?
C6 C7 1.413(11) . ?
C7 C8 1.425(8) . ?
C7 C13 1.447(8) . ?
C8 C9 1.372(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.378(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(9) . ?
C12 O13 1.371(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.539(10) . ?
C16 C18 1.510(8) . ?
C16 C17 1.526(10) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.371(8) . ?
C18 C23 1.404(9) . ?
C23 C22 1.342(8) . ?
C23 H23 0.9500 . ?
C19 C20 1.428(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(8) . ?
C20 C24 1.422(7) . ?
C21 C22 1.423(8) . ?
C21 C27 1.429(8) . ?
C22 H22 0.9500 . ?
C27 C26 1.377(8) . ?
C27 H27 0.9500 . ?
C24 C25 1.366(8) . ?
C24 H24 0.9500 . ?
C26 C25 1.391(9) . ?
C25 H25 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(11) . ?
C30 C32 1.506(9) . ?
C30 C31 1.526(10) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.366(7) . ?
C32 C37 1.402(8) . ?
C37 C36 1.397(11) . ?
C37 H37 0.9500 . ?
C33 C34 1.412(7) . ?
C33 H33 0.9500 . ?
C36 C35 1.404(9) . ?
C36 H36 0.9500 . ?
C34 C35 1.413(7) . ?
C34 C38 1.419(7) . ?
C35 C41 1.416(9) . ?
C38 C39 1.350(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.413(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41 0.9500 . ?
C43 C44 1.494(11) . ?
C44 C46 1.509(9) . ?
C44 C45 1.531(10) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.378(7) . ?
C46 C51 1.418(8) . ?
C47 C48 1.412(7) . ?
C47 H47 0.9500 . ?
C48 C52 1.417(6) . ?
C48 C49 1.419(7) . ?
C49 C55 1.415(7) . ?
C49 C50 1.423(7) . ?
C50 C51 1.362(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.363(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.367(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55 0.9500 . ?
C57 C58 1.540(10) . ?
C58 C60 1.524(9) . ?
C58 C59 1.548(9) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.357(9) . ?
C60 C65 1.410(8) . ?
C65 C64 1.356(11) . ?
C65 H65 0.9500 . ?
C61 C62 1.448(9) . ?
C61 H61 0.9500 . ?
C64 C63 1.405(11) . ?
C64 H64 0.9500 . ?
C62 C63 1.393(9) . ?
C62 C66 1.412(11) . ?
C63 C69 1.427(10) . ?
C66 C67 1.364(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.421(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.345(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69 0.9500 . ?
C71 C72 1.570(11) . ?
C72 C73 1.477(10) . ?
C72 C74 1.534(10) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.348(11) . ?
C74 C79 1.398(11) . ?
C79 C78 1.404(12) . ?
C79 H79 0.9500 . ?
C75 C76 1.380(11) . ?
C75 H75 0.9500 . ?
C78 C77 1.399(12) . ?
C78 H78 0.9500 . ?
C76 C77 1.387(12) . ?
C76 C80 1.469(12) . ?
C77 C83 1.455(11) . ?
C80 C81 1.391(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.453(15) . ?
C81 H81 0.9500 . ?
C82 C83 1.321(14) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C83 H83 0.9500 . ?
C96 C95 1.422(10) . ?
C96 H96 0.9500 . ?
C85 C86 1.409(9) . ?
C85 H85 0.9500 . ?
C95 C94 1.346(9) . ?
C95 H95 0.9500 . ?
C86 C87 1.368(8) . ?
C86 H86 0.9500 . ?
C94 C93 1.403(9) . ?
C94 H94 0.9500 . ?
C87 C88 1.398(9) . ?
C87 H87 0.9500 . ?
C93 C90 1.410(9) . ?
C93 C92 1.449(9) . ?
C88 C89 1.400(10) . ?
C88 C91 1.429(8) . ?
C89 C90 1.432(9) . ?
C92 C91 1.333(10) . ?
C92 H92 0.9500 . ?
C91 H91 0.9500 . ?
C97 C98 1.407(11) . ?
C97 H97 0.9500 . ?
C98 C99 1.365(9) . ?
C98 H98 0.9500 . ?
C99 C100 1.386(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.427(10) . ?
C100 C103 1.440(9) . ?
C101 C102 1.433(9) . ?
C102 C105 1.430(9) . ?
C103 C104 1.348(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.435(9) . ?
C104 H104 0.9500 . ?
C106 C107 1.362(9) . ?
C106 C105 1.391(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.410(10) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
O1D C1D 1.252(9) . ?
N1D C1D 1.325(8) . ?
N1D C2D 1.427(9) . ?
N1D C3D 1.449(9) . ?
C1D H1D 0.9500 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
O3D C7D 1.197(12) . ?
C7D N3D 1.356(15) . ?
C7D H7D 0.9500 . ?
N3D C8D 1.404(15) . ?
N3D C9D 1.450(14) . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
O2D C4D 1.220(13) . ?
O2D C4D' 1.3004(15) . ?
N2D C4D' 1.29(2) . ?
N2D C6D 1.35(3) . ?
N2D C5D' 1.36(2) . ?
N2D C4D 1.388(14) . ?
N2D C5D 1.46(3) . ?
N2D C6D' 1.49(3) . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C4D H4D 0.9500 . ?
C4D' H4D' 0.9500 . ?
C5D' H5DD 0.9800 . ?
C5D' H5DE 0.9800 . ?
C5D' H5DF 0.9800 . ?
C6D' H6DD 0.9800 . ?
C6D' H6DE 0.9800 . ?
C6D' H6DF 0.9800 . ?
O1W H1W 0.938(15) . ?
O1W H2W 0.937(12) . ?

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
O7 Tb1 O1 74.65(16) . . ?
O7 Tb1 O5 74.77(17) . . ?
O1 Tb1 O5 137.68(17) . . ?
O7 Tb1 O9 92.38(17) . . ?
O1 Tb1 O9 78.51(18) . . ?
O5 Tb1 O9 131.19(18) . . ?
O7 Tb1 O4 124.05(16) . . ?
O1 Tb1 O4 97.12(16) . . ?
O5 Tb1 O4 76.90(17) . . ?
O9 Tb1 O4 141.16(16) . . ?
O7 Tb1 O10 79.21(17) . . ?
O1 Tb1 O10 123.33(18) . . ?
O5 Tb1 O10 78.02(19) . . ?
O9 Tb1 O10 53.21(18) . . ?
O4 Tb1 O10 138.65(17) . . ?
O7 Tb1 O3 73.47(14) . . ?
O1 Tb1 O3 71.81(17) . . ?
O5 Tb1 O3 71.91(17) . . ?
O9 Tb1 O3 149.53(17) . . ?
O4 Tb1 O3 52.09(15) . . ?
O10 Tb1 O3 143.56(17) . . ?
O7 Tb1 N2 145.01(17) . . ?
O1 Tb1 N2 137.31(18) . . ?
O5 Tb1 N2 81.96(18) . . ?
O9 Tb1 N2 83.55(17) . . ?
O4 Tb1 N2 73.80(17) . . ?
O10 Tb1 N2 70.55(18) . . ?
O3 Tb1 N2 123.42(17) . . ?
O7 Tb1 N1 147.48(17) . . ?
O1 Tb1 N1 73.74(17) . . ?
O5 Tb1 N1 136.12(17) . . ?
O9 Tb1 N1 74.07(18) . . ?
O4 Tb1 N1 67.76(16) . . ?
O10 Tb1 N1 112.58(18) . . ?
O3 Tb1 N1 103.37(17) . . ?
N2 Tb1 N1 64.14(18) . . ?
O7 Tb1 C57 87.7(2) . . ?
O1 Tb1 C57 103.2(2) . . ?
O5 Tb1 C57 104.1(2) . . ?
O9 Tb1 C57 27.3(2) . . ?
O4 Tb1 C57 146.17(19) . . ?
O10 Tb1 C57 26.1(2) . . ?
O3 Tb1 C57 161.15(18) . . ?
N2 Tb1 C57 72.9(2) . . ?
N1 Tb1 C57 92.2(2) . . ?
O7 Tb1 C15 98.78(19) . . ?
O1 Tb1 C15 84.7(2) . . ?
O5 Tb1 C15 71.9(2) . . ?
O9 Tb1 C15 156.6(2) . . ?
O4 Tb1 C15 25.92(18) . . ?
O10 Tb1 C15 149.2(2) . . ?
O3 Tb1 C15 26.18(19) . . ?
N2 Tb1 C15 98.4(2) . . ?
N1 Tb1 C15 85.7(2) . . ?
C57 Tb1 C15 171.0(2) . . ?
O7 Tb1 Tb2 38.67(12) . . ?
O1 Tb1 Tb2 68.45(12) . . ?
O5 Tb1 Tb2 69.36(12) . . ?
O9 Tb1 Tb2 125.69(12) . . ?
O4 Tb1 Tb2 86.22(11) . . ?
O10 Tb1 Tb2 114.56(12) . . ?
O3 Tb1 Tb2 34.80(11) . . ?
N2 Tb1 Tb2 148.19(14) . . ?
N1 Tb1 Tb2 130.47(13) . . ?
C57 Tb1 Tb2 126.35(16) . . ?
C15 Tb1 Tb2 60.45(15) . . ?
C85 N1 C89 117.6(6) . . ?
C85 N1 Tb1 123.9(4) . . ?
C89 N1 Tb1 118.2(4) . . ?
O3 Tb2 O2 76.35(17) . . ?
O3 Tb2 O6 74.23(17) . . ?
O2 Tb2 O6 138.43(17) . . ?
O3 Tb2 O12 74.92(17) . . ?
O2 Tb2 O12 73.5(2) . . ?
O6 Tb2 O12 124.6(2) . . ?
O3 Tb2 O8 122.99(17) . . ?
O2 Tb2 O8 76.52(17) . . ?
O6 Tb2 O8 95.76(18) . . ?
O12 Tb2 O8 139.63(19) . . ?
O3 Tb2 O11 93.20(18) . . ?
O2 Tb2 O11 126.16(19) . . ?
O6 Tb2 O11 84.36(19) . . ?
O12 Tb2 O11 52.9(2) . . ?
O8 Tb2 O11 142.56(17) . . ?
O3 Tb2 O7 72.27(14) . . ?
O2 Tb2 O7 71.67(16) . . ?
O6 Tb2 O7 71.80(17) . . ?
O12 Tb2 O7 136.56(18) . . ?
O8 Tb2 O7 51.82(15) . . ?
O11 Tb2 O7 154.57(16) . . ?
O3 Tb2 N4 140.92(18) . . ?
O2 Tb2 N4 77.83(18) . . ?
O6 Tb2 N4 141.27(18) . . ?
O12 Tb2 N4 69.90(19) . . ?
O8 Tb2 N4 77.85(18) . . ?
O11 Tb2 N4 79.03(19) . . ?
O7 Tb2 N4 125.38(17) . . ?
O3 Tb2 N3 151.29(18) . . ?
O2 Tb2 N3 131.63(17) . . ?
O6 Tb2 N3 78.40(18) . . ?
O12 Tb2 N3 115.23(19) . . ?
O8 Tb2 N3 67.97(18) . . ?
O11 Tb2 N3 75.5(2) . . ?
O7 Tb2 N3 107.20(17) . . ?
N4 Tb2 N3 63.68(19) . . ?
O3 Tb2 C71 86.2(2) . . ?
O2 Tb2 C71 98.8(2) . . ?
O6 Tb2 C71 107.8(2) . . ?
O12 Tb2 C71 25.9(2) . . ?
O8 Tb2 C71 147.1(2) . . ?
O11 Tb2 C71 27.3(2) . . ?
O7 Tb2 C71 157.9(2) . . ?
N4 Tb2 C71 69.4(2) . . ?
N3 Tb2 C71 94.1(2) . . ?
O3 Tb2 C43 97.81(18) . . ?
O2 Tb2 C43 71.53(18) . . ?
O6 Tb2 C43 84.07(19) . . ?
O12 Tb2 C43 145.0(2) . . ?
O8 Tb2 C43 25.61(17) . . ?
O11 Tb2 C43 161.23(18) . . ?
O7 Tb2 C43 26.23(17) . . ?
N4 Tb2 C43 101.23(19) . . ?
N3 Tb2 C43 87.74(19) . . ?
C71 Tb2 C43 168.1(2) . . ?
O3 Tb2 Tb1 37.41(12) . . ?
O2 Tb2 Tb1 69.62(12) . . ?
O6 Tb2 Tb1 69.13(12) . . ?
O12 Tb2 Tb1 107.69(13) . . ?
O8 Tb2 Tb1 86.07(11) . . ?
O11 Tb2 Tb1 127.72(13) . . ?
O7 Tb2 Tb1 34.87(10) . . ?
N4 Tb2 Tb1 146.28(14) . . ?
N3 Tb2 Tb1 135.90(13) . . ?
C71 Tb2 Tb1 123.39(18) . . ?
C43 Tb2 Tb1 60.58(13) . . ?
C96 N2 C90 118.4(6) . . ?
C96 N2 Tb1 121.2(5) . . ?
C90 N2 Tb1 120.4(4) . . ?
C1 O1 Tb1 137.9(5) . . ?
C1 O2 Tb2 134.5(5) . . ?
C15 O3 Tb2 155.1(5) . . ?
C15 O3 Tb1 92.5(4) . . ?
Tb2 O3 Tb1 107.79(18) . . ?
C29 O5 Tb1 138.2(5) . . ?
C29 O6 Tb2 138.2(5) . . ?
C43 O7 Tb1 156.4(5) . . ?
C43 O7 Tb2 92.4(4) . . ?
Tb1 O7 Tb2 106.46(17) . . ?
C43 O8 Tb2 97.2(4) . . ?
C57 O9 Tb1 93.6(5) . . ?
C57 O10 Tb1 91.1(4) . . ?
C71 O11 Tb2 89.1(5) . . ?
C71 O12 Tb2 92.4(5) . . ?
C26 O14 C28 116.2(5) . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 O15 C42 116.8(6) . . ?
C54 O16 C56 116.3(4) . . ?
C68 O17 C70 117.2(6) . . ?
C82 O18 C84 119.8(8) . . ?
C97 N3 C101 118.1(6) . . ?
C97 N3 Tb2 122.9(5) . . ?
C101 N3 Tb2 118.9(5) . . ?
C108 N4 C102 118.3(6) . . ?
C108 N4 Tb2 121.4(5) . . ?
C102 N4 Tb2 120.2(5) . . ?
C15 O4 Tb1 93.7(4) . . ?
O2 C1 O1 127.4(7) . . ?
O2 C1 C2 117.9(6) . . ?
O1 C1 C2 114.6(6) . . ?
C4 C2 C1 108.7(6) . . ?
C4 C2 C3 112.8(5) . . ?
C1 C2 C3 111.8(5) . . ?
C4 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.0(6) . . ?
C5 C4 C2 120.9(6) . . ?
C9 C4 C2 120.1(5) . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C10 C6 C7 119.0(7) . . ?
C10 C6 C5 122.2(8) . . ?
C7 C6 C5 118.7(6) . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 C13 119.9(6) . . ?
C8 C7 C13 120.8(6) . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 121.5(5) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C11 C10 C6 120.3(8) . . ?
C11 C10 H10 119.8 . . ?
C6 C10 H10 119.8 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 O13 124.8(7) . . ?
C13 C12 C11 121.9(6) . . ?
O13 C12 C11 113.3(5) . . ?
C12 C13 C7 118.1(7) . . ?
C12 C13 H13 121.0 . . ?
C7 C13 H13 121.0 . . ?
C12 O13 C14 115.9(5) . . ?
O4 C15 O3 121.6(7) . . ?
O4 C15 C16 119.7(6) . . ?
O3 C15 C16 118.7(7) . . ?
O4 C15 Tb1 60.3(4) . . ?
O3 C15 Tb1 61.3(4) . . ?
C16 C15 Tb1 175.5(5) . . ?
C18 C16 C17 115.0(6) . . ?
C18 C16 C15 111.8(6) . . ?
C17 C16 C15 106.4(6) . . ?
C18 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C15 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.3(5) . . ?
C19 C18 C16 123.0(6) . . ?
C23 C18 C16 118.7(6) . . ?
C22 C23 C18 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C18 C23 H23 118.9 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C24 118.4(5) . . ?
C21 C20 C19 119.8(5) . . ?
C24 C20 C19 121.8(5) . . ?
C20 C21 C22 118.2(5) . . ?
C20 C21 C27 121.5(5) . . ?
C22 C21 C27 120.3(5) . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C26 C27 C21 117.9(6) . . ?
C26 C27 H27 121.1 . . ?
C21 C27 H27 121.1 . . ?
C25 C24 C20 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C20 C24 H24 120.1 . . ?
C27 C26 O14 124.4(6) . . ?
C27 C26 C25 120.9(5) . . ?
O14 C26 C25 114.7(5) . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 O5 124.7(7) . . ?
O6 C29 C30 118.5(7) . . ?
O5 C29 C30 116.8(7) . . ?
C32 C30 C31 114.0(6) . . ?
C32 C30 C29 110.3(5) . . ?
C31 C30 C29 108.8(6) . . ?
C32 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C29 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.3(5) . . ?
C33 C32 C30 123.9(5) . . ?
C37 C32 C30 117.8(6) . . ?
C36 C37 C32 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
C32 C33 C34 122.3(5) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 C38 122.7(5) . . ?
C35 C34 C38 118.3(5) . . ?
C36 C35 C34 118.8(6) . . ?
C36 C35 C41 121.1(6) . . ?
C34 C35 C41 120.2(5) . . ?
C39 C38 C34 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C34 C38 H38 119.3 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
O15 C40 C41 124.8(6) . . ?
O15 C40 C39 114.8(5) . . ?
C41 C40 C39 120.4(6) . . ?
O15 C42 H42A 109.5 . . ?
O15 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O15 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 C35 119.4(6) . . ?
C40 C41 H41 120.3 . . ?
C35 C41 H41 120.3 . . ?
O8 C43 O7 118.5(7) . . ?
O8 C43 C44 121.1(6) . . ?
O7 C43 C44 120.3(7) . . ?
O8 C43 Tb2 57.2(4) . . ?
O7 C43 Tb2 61.4(4) . . ?
C44 C43 Tb2 176.3(5) . . ?
C43 C44 C46 107.9(5) . . ?
C43 C44 C45 108.9(6) . . ?
C46 C44 C45 114.9(6) . . ?
C43 C44 H44 108.3 . . ?
C46 C44 H44 108.3 . . ?
C45 C44 H44 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 118.0(5) . . ?
C47 C46 C44 124.0(5) . . ?
C51 C46 C44 117.9(5) . . ?
C46 C47 C48 121.7(5) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C52 122.1(5) . . ?
C47 C48 C49 119.6(4) . . ?
C52 C48 C49 118.3(5) . . ?
C55 C49 C48 120.4(4) . . ?
C55 C49 C50 121.7(5) . . ?
C48 C49 C50 117.9(5) . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C46 121.9(4) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C53 C52 C48 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C48 C52 H52 119.7 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
O16 C54 C55 124.7(5) . . ?
O16 C54 C53 114.8(5) . . ?
C55 C54 C53 120.6(5) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 C49 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C49 C55 H55 120.3 . . ?
O10 C57 O9 121.0(7) . . ?
O10 C57 C58 122.0(7) . . ?
O9 C57 C58 116.9(7) . . ?
O10 C57 Tb1 62.8(4) . . ?
O9 C57 Tb1 59.0(4) . . ?
C58 C57 Tb1 166.7(5) . . ?
C60 C58 C57 107.5(5) . . ?
C60 C58 C59 113.9(5) . . ?
C57 C58 C59 108.0(6) . . ?
C60 C58 H58 109.1 . . ?
C57 C58 H58 109.1 . . ?
C59 C58 H58 109.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 118.5(6) . . ?
C61 C60 C58 123.6(6) . . ?
C65 C60 C58 117.8(6) . . ?
C64 C65 C60 122.0(7) . . ?
C64 C65 H65 119.0 . . ?
C60 C65 H65 119.0 . . ?
C60 C61 C62 120.7(6) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C65 C64 C63 120.8(6) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C63 C62 C66 119.1(6) . . ?
C63 C62 C61 119.3(6) . . ?
C66 C62 C61 121.5(6) . . ?
C62 C63 C64 118.6(7) . . ?
C62 C63 C69 119.7(7) . . ?
C64 C63 C69 121.7(6) . . ?
C67 C66 C62 120.5(7) . . ?
C67 C66 H66 119.7 . . ?
C62 C66 H66 119.7 . . ?
C66 C67 C68 119.9(8) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 O17 125.7(6) . . ?
C69 C68 C67 120.7(7) . . ?
O17 C68 C67 113.6(7) . . ?
O17 C70 H70A 109.5 . . ?
O17 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O17 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 C63 120.0(6) . . ?
C68 C69 H69 120.0 . . ?
C63 C69 H69 120.0 . . ?
O12 C71 O11 123.8(8) . . ?
O12 C71 C72 115.8(7) . . ?
O11 C71 C72 120.3(9) . . ?
O12 C71 Tb2 61.6(5) . . ?
O11 C71 Tb2 63.6(5) . . ?
C72 C71 Tb2 164.9(5) . . ?
C73 C72 C74 114.2(7) . . ?
C73 C72 C71 112.4(7) . . ?
C74 C72 C71 109.4(6) . . ?
C73 C72 H72 106.8 . . ?
C74 C72 H72 106.8 . . ?
C71 C72 H72 106.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 118.8(7) . . ?
C75 C74 C72 122.6(7) . . ?
C79 C74 C72 118.5(7) . . ?
C74 C79 C78 119.6(7) . . ?
C74 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C74 C75 C76 122.3(8) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
C77 C78 C79 120.7(7) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C75 C76 C77 120.8(8) . . ?
C75 C76 C80 122.3(9) . . ?
C77 C76 C80 116.8(8) . . ?
C76 C77 C78 117.6(7) . . ?
C76 C77 C83 122.9(8) . . ?
C78 C77 C83 119.5(9) . . ?
C81 C80 C76 119.8(10) . . ?
C81 C80 H80 120.1 . . ?
C76 C80 H80 120.1 . . ?
C80 C81 C82 120.0(9) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 O18 125.8(10) . . ?
C83 C82 C81 121.6(8) . . ?
O18 C82 C81 112.5(9) . . ?
O18 C84 H84A 109.5 . . ?
O18 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O18 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83 C77 118.9(10) . . ?
C82 C83 H83 120.5 . . ?
C77 C83 H83 120.5 . . ?
N2 C96 C95 122.8(7) . . ?
N2 C96 H96 118.6 . . ?
C95 C96 H96 118.6 . . ?
N1 C85 C86 124.3(6) . . ?
N1 C85 H85 117.8 . . ?
C86 C85 H85 117.8 . . ?
C94 C95 C96 119.4(7) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C87 C86 C85 118.1(6) . . ?
C87 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
C95 C94 C93 119.5(6) . . ?
C95 C94 H94 120.2 . . ?
C93 C94 H94 120.2 . . ?
C86 C87 C88 119.4(6) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C94 C93 C90 118.4(6) . . ?
C94 C93 C92 123.0(6) . . ?
C90 C93 C92 118.5(6) . . ?
C87 C88 C89 118.6(6) . . ?
C87 C88 C91 121.8(6) . . ?
C89 C88 C91 119.6(7) . . ?
N1 C89 C88 121.9(6) . . ?
N1 C89 C90 118.4(6) . . ?
C88 C89 C90 119.7(6) . . ?
C91 C92 C93 121.2(6) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
N2 C90 C93 121.5(6) . . ?
N2 C90 C89 118.7(6) . . ?
C93 C90 C89 119.8(6) . . ?
C92 C91 C88 121.3(6) . . ?
C92 C91 H91 119.4 . . ?
C88 C91 H91 119.4 . . ?
N3 C97 C98 122.8(7) . . ?
N3 C97 H97 118.6 . . ?
C98 C97 H97 118.6 . . ?
C99 C98 C97 119.4(7) . . ?
C99 C98 H98 120.3 . . ?
C97 C98 H98 120.3 . . ?
C98 C99 C100 120.0(7) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C101 117.8(6) . . ?
C99 C100 C103 122.7(6) . . ?
C101 C100 C103 119.5(6) . . ?
N3 C101 C100 122.0(6) . . ?
N3 C101 C102 118.8(6) . . ?
C100 C101 C102 119.2(6) . . ?
N4 C102 C105 122.0(6) . . ?
N4 C102 C101 118.0(6) . . ?
C105 C102 C101 120.0(6) . . ?
C104 C103 C100 120.6(6) . . ?
C104 C103 H103 119.7 . . ?
C100 C103 H103 119.7 . . ?
C103 C104 C105 122.1(6) . . ?
C103 C104 H104 118.9 . . ?
C105 C104 H104 118.9 . . ?
C107 C106 C105 120.2(6) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C105 C102 117.6(6) . . ?
C106 C105 C104 123.9(6) . . ?
C102 C105 C104 118.5(6) . . ?
C106 C107 C108 118.2(7) . . ?
C106 C107 H107 120.9 . . ?
C108 C107 H107 120.9 . . ?
N4 C108 C107 123.6(7) . . ?
N4 C108 H108 118.2 . . ?
C107 C108 H108 118.2 . . ?
C1D N1D C2D 123.7(6) . . ?
C1D N1D C3D 120.4(6) . . ?
C2D N1D C3D 115.9(6) . . ?
O1D C1D N1D 121.9(7) . . ?
O1D C1D H1D 119.1 . . ?
N1D C1D H1D 119.1 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
O3D C7D N3D 125.4(12) . . ?
O3D C7D H7D 117.3 . . ?
N3D C7D H7D 117.3 . . ?
C7D N3D C8D 121.9(11) . . ?
C7D N3D C9D 121.4(12) . . ?
C8D N3D C9D 116.3(12) . . ?
N3D C9D H9DA 109.5 . . ?
N3D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
N3D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
N3D C8D H8DA 109.5 . . ?
N3D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
N3D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C4D' N2D C5D' 125.2(16) . . ?
C6D N2D C4D 121.5(18) . . ?
C6D N2D C5D 125(2) . . ?
C4D N2D C5D 113.7(12) . . ?
C4D' N2D C6D' 120.3(16) . . ?
C5D' N2D C6D' 114.5(19) . . ?
N2D C6D H6DA 109.5 . . ?
N2D C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
N2D C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
N2D C5D H5DA 109.5 . . ?
N2D C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
N2D C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O2D C4D N2D 121.7(11) . . ?
O2D C4D H4D 119.1 . . ?
N2D C4D H4D 119.1 . . ?
N2D C4D' O2D 122.9(19) . . ?
N2D C4D' H4D' 118.5 . . ?
O2D C4D' H4D' 118.5 . . ?
N2D C5D' H5DD 109.5 . . ?
N2D C5D' H5DE 109.5 . . ?
H5DD C5D' H5DE 109.5 . . ?
N2D C5D' H5DF 109.5 . . ?
H5DD C5D' H5DF 109.5 . . ?
H5DE C5D' H5DF 109.5 . . ?
N2D C6D' H6DD 109.5 . . ?
N2D C6D' H6DE 109.5 . . ?
H6DD C6D' H6DE 109.5 . . ?
N2D C6D' H6DF 109.5 . . ?
H6DD C6D' H6DF 109.5 . . ?
H6DE C6D' H6DF 109.5 . . ?
H1W O1W H2W 118(8) . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties,Luminescent,chiral'
