# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_1273SYMEr_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1500650'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H56 N2 O3 Er2, H2 O'
_chemical_formula_sum            'C84 H58 Er2 N6 O8'
_chemical_formula_weight         1613.85

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5031(8)
_cell_length_b                   18.0711(13)
_cell_length_c                   18.3906(13)
_cell_angle_alpha                66.800(3)
_cell_angle_beta                 73.533(4)
_cell_angle_gamma                85.947(4)
_cell_volume                     3073.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.39

_exptl_crystal_description       PLATE
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   0.5733
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.784
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_T_max  0.846
_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                   microsource
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65901
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.370
_diffrn_reflns_theta_max         30.904
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18577
_reflns_number_gt                14746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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    ?
_computing_publication_material  ?
_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)+(0.0392P)²+0.7719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18577
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.82330(2) 0.28391(2) 0.70969(2) 0.01137(4) Uani 1 1 d . . . . .
Er2 Er 0.50020(2) 0.36820(2) 0.66255(2) 0.01132(4) Uani 1 1 d . . . . .
O1 O 0.9165(2) 0.33124(13) 0.57648(13) 0.0199(5) Uani 1 1 d . . . . .
O2 O 0.9674(2) 0.36813(13) 0.70812(13) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.6434(2) 0.26347(12) 0.66601(12) 0.0137(4) Uani 1 1 d . . . . .
O4 O 0.69009(19) 0.39464(12) 0.68834(12) 0.0136(4) Uani 1 1 d . . . . .
O5 O 0.4306(2) 0.49270(12) 0.63185(12) 0.0173(4) Uani 1 1 d . . . . .
O6 O 0.3678(2) 0.33745(13) 0.60412(13) 0.0188(4) Uani 1 1 d . . . . .
O1W O 0.6266(2) 0.43433(13) 0.52369(12) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.9299(2) 0.17185(15) 0.67744(15) 0.0140(5) Uani 1 1 d . . . . .
N2 N 0.9588(2) 0.20448(15) 0.80092(15) 0.0141(5) Uani 1 1 d . . . . .
N3 N 0.6757(2) 0.16509(14) 0.81731(14) 0.0125(5) Uani 1 1 d . . . . .
N4 N 0.7041(2) 0.29604(14) 0.84457(14) 0.0123(5) Uani 1 1 d . . . . .
N5 N 0.3619(2) 0.24861(15) 0.76634(14) 0.0136(5) Uani 1 1 d . . . . .
N6 N 0.3931(2) 0.38036(14) 0.79295(14) 0.0125(5) Uani 1 1 d . . . . .
C1 C 0.9286(3) 0.30494(19) 0.51912(18) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.9139(3) 0.3602(2) 0.44136(19) 0.0242(7) Uani 1 1 d . . . . .
H2 H 0.8980 0.4149 0.4333 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9222(3) 0.3367(2) 0.3789(2) 0.0252(7) Uani 1 1 d . . . . .
H3 H 0.9048 0.3742 0.3297 0.030 Uiso 1 1 calc R U . . .
C4 C 0.9563(3) 0.2574(2) 0.38492(19) 0.0215(7) Uani 1 1 d . . . . .
C5 C 0.9760(3) 0.20012(19) 0.46022(19) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.9556(3) 0.22369(19) 0.52973(18) 0.0156(6) Uani 1 1 d . . . . .
C7 C 1.0136(4) 0.1226(2) 0.4622(2) 0.0271(7) Uani 1 1 d . . . . .
H7 H 1.0249 0.0823 0.5119 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0340(4) 0.1042(2) 0.3942(2) 0.0324(8) Uani 1 1 d . . . . .
H8 H 1.0628 0.0524 0.3969 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0131(4) 0.1603(2) 0.3216(2) 0.0293(8) Uani 1 1 d . . . . .
H9 H 1.0261 0.1467 0.2751 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9735(4) 0.2354(2) 0.3174(2) 0.0261(7) Uani 1 1 d . . . . .
H10 H 0.9574 0.2733 0.2680 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9662(3) 0.16473(19) 0.60679(18) 0.0158(6) Uani 1 1 d . . . . .
H11 H 1.0035 0.1154 0.6064 0.019 Uiso 1 1 calc R U . . .
C12 C 0.9469(3) 0.10507(18) 0.74723(18) 0.0146(6) Uani 1 1 d . . . . .
C13 C 0.9356(3) 0.02456(18) 0.75782(18) 0.0168(6) Uani 1 1 d . . . . .
H13 H 0.9190 0.0125 0.7155 0.020 Uiso 1 1 calc R U . . .
C14 C 0.9483(3) -0.03761(19) 0.8288(2) 0.0215(7) Uani 1 1 d . . . . .
H14 H 0.9400 -0.0920 0.8353 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9732(3) -0.01998(19) 0.89050(19) 0.0230(7) Uani 1 1 d . . . . .
H15 H 0.9856 -0.0624 0.9385 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9800(3) 0.05867(19) 0.8826(2) 0.0219(7) Uani 1 1 d . . . . .
H16 H 0.9943 0.0698 0.9261 0.026 Uiso 1 1 calc R U . . .
C17 C 0.9663(3) 0.12253(18) 0.81153(18) 0.0150(6) Uani 1 1 d . . . . .
C18 C 1.0045(3) 0.22959(19) 0.84635(19) 0.0173(6) Uani 1 1 d . . . . .
H18 H 1.0418 0.1908 0.8862 0.021 Uiso 1 1 calc R U . . .
C19 C 1.0032(3) 0.31045(18) 0.84145(18) 0.0149(6) Uani 1 1 d . . . . .
C20 C 0.9949(3) 0.37646(19) 0.76873(19) 0.0161(6) Uani 1 1 d . . . . .
C21 C 1.0185(3) 0.45625(19) 0.7616(2) 0.0205(6) Uani 1 1 d . . . . .
H21 H 1.0188 0.5005 0.7117 0.025 Uiso 1 1 calc R U . . .
C22 C 1.0403(3) 0.47039(19) 0.8242(2) 0.0215(7) Uani 1 1 d . . . . .
H22 H 1.0561 0.5243 0.8171 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0403(3) 0.40637(19) 0.9006(2) 0.0186(6) Uani 1 1 d . . . . .
C24 C 1.0215(3) 0.32575(19) 0.90939(19) 0.0168(6) Uani 1 1 d . . . . .
C25 C 1.0129(3) 0.2643(2) 0.9882(2) 0.0210(6) Uani 1 1 d . . . . .
H25 H 0.9964 0.2100 0.9971 0.025 Uiso 1 1 calc R U . . .
C26 C 1.0277(3) 0.2814(2) 1.0514(2) 0.0247(7) Uani 1 1 d . . . . .
H26 H 1.0213 0.2389 1.1034 0.030 Uiso 1 1 calc R U . . .
C27 C 1.0522(3) 0.3605(2) 1.0405(2) 0.0269(8) Uani 1 1 d . . . . .
H27 H 1.0648 0.3717 1.0844 0.032 Uiso 1 1 calc R U . . .
C28 C 1.0580(3) 0.4220(2) 0.9660(2) 0.0254(7) Uani 1 1 d . . . . .
H28 H 1.0741 0.4759 0.9586 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6350(3) 0.19493(18) 0.65647(17) 0.0130(5) Uani 1 1 d . . . . .
C30 C 0.6329(3) 0.19943(18) 0.57790(17) 0.0152(6) Uani 1 1 d . . . . .
H30 H 0.6382 0.2507 0.5342 0.018 Uiso 1 1 calc R U . . .
C31 C 0.6236(3) 0.13172(18) 0.56419(18) 0.0161(6) Uani 1 1 d . . . . .
H31 H 0.6230 0.1367 0.5109 0.019 Uiso 1 1 calc R U . . .
C32 C 0.6146(3) 0.05341(18) 0.62777(18) 0.0148(6) Uani 1 1 d . . . . .
C33 C 0.6178(3) 0.04655(17) 0.70663(17) 0.0133(5) Uani 1 1 d . . . . .
C34 C 0.6267(3) 0.11927(17) 0.72088(17) 0.0127(5) Uani 1 1 d . . . . .
C35 C 0.6047(3) -0.0165(2) 0.6126(2) 0.0196(6) Uani 1 1 d . . . . .
H35 H 0.6012 -0.0112 0.5597 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6002(3) -0.0920(2) 0.6732(2) 0.0221(7) Uani 1 1 d . . . . .
H36 H 0.5933 -0.1387 0.6624 0.027 Uiso 1 1 calc R U . . .
C37 C 0.6058(3) -0.09955(19) 0.7507(2) 0.0220(7) Uani 1 1 d . . . . .
H37 H 0.6029 -0.1517 0.7927 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6154(3) -0.03241(18) 0.76730(19) 0.0184(6) Uani 1 1 d . . . . .
H38 H 0.6206 -0.0391 0.8203 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6217(3) 0.11245(17) 0.80235(17) 0.0136(5) Uani 1 1 d . . . . .
H39 H 0.5760 0.0665 0.8479 0.016 Uiso 1 1 calc R U . . .
C40 C 0.6654(3) 0.15216(18) 0.90023(17) 0.0135(5) Uani 1 1 d . . . . .
C41 C 0.6481(3) 0.07666(18) 0.96498(18) 0.0166(6) Uani 1 1 d . . . . .
H41 H 0.6369 0.0296 0.9558 0.020 Uiso 1 1 calc R U . . .
C42 C 0.6473(3) 0.07030(19) 1.04250(18) 0.0199(6) Uani 1 1 d . . . . .
H42 H 0.6337 0.0189 1.0867 0.024 Uiso 1 1 calc R U . . .
C43 C 0.6661(3) 0.13825(19) 1.05632(18) 0.0205(6) Uani 1 1 d . . . . .
H43 H 0.6659 0.1333 1.1097 0.025 Uiso 1 1 calc R U . . .
C44 C 0.6852(3) 0.21373(18) 0.99190(18) 0.0168(6) Uani 1 1 d . . . . .
H44 H 0.7005 0.2600 1.0012 0.020 Uiso 1 1 calc R U . . .
C45 C 0.6822(3) 0.22188(17) 0.91392(17) 0.0129(5) Uani 1 1 d . . . . .
C46 C 0.6700(3) 0.36119(17) 0.85655(17) 0.0134(5) Uani 1 1 d . . . . .
H46 H 0.6292 0.3557 0.9117 0.016 Uiso 1 1 calc R U . . .
C47 C 0.6887(3) 0.44201(17) 0.79310(17) 0.0128(5) Uani 1 1 d . . . . .
C48 C 0.7051(3) 0.45461(17) 0.71094(17) 0.0120(5) Uani 1 1 d . . . . .
C49 C 0.7351(3) 0.53378(18) 0.64878(19) 0.0185(6) Uani 1 1 d . . . . .
H49 H 0.7513 0.5419 0.5926 0.022 Uiso 1 1 calc R U . . .
C50 C 0.7407(3) 0.59800(19) 0.66904(19) 0.0202(6) Uani 1 1 d . . . . .
H50 H 0.7641 0.6501 0.6264 0.024 Uiso 1 1 calc R U . . .
C51 C 0.7125(3) 0.58899(18) 0.75194(19) 0.0176(6) Uani 1 1 d . . . . .
C52 C 0.6861(3) 0.51046(17) 0.81532(18) 0.0149(6) Uani 1 1 d . . . . .
C53 C 0.6593(4) 0.5043(2) 0.8969(2) 0.0269(8) Uani 1 1 d . . . . .
H53 H 0.6425 0.4527 0.9407 0.032 Uiso 1 1 calc R U . . .
C54 C 0.6569(4) 0.5721(2) 0.9144(2) 0.0358(9) Uani 1 1 d . . . . .
H54 H 0.6369 0.5665 0.9701 0.043 Uiso 1 1 calc R U . . .
C55 C 0.6833(4) 0.6488(2) 0.8513(2) 0.0343(9) Uani 1 1 d . . . . .
H55 H 0.6821 0.6949 0.8642 0.041 Uiso 1 1 calc R U . . .
C56 C 0.7107(4) 0.6574(2) 0.7720(2) 0.0254(7) Uani 1 1 d . . . . .
H56 H 0.7289 0.7097 0.7293 0.031 Uiso 1 1 calc R U . . .
C57 C 0.3321(3) 0.26893(18) 0.60462(18) 0.0155(6) Uani 1 1 d . . . . .
C58 C 0.3081(3) 0.2706(2) 0.53142(19) 0.0207(6) Uani 1 1 d . . . . .
H58 H 0.3085 0.3209 0.4873 0.025 Uiso 1 1 calc R U . . .
C59 C 0.2846(3) 0.2013(2) 0.52369(19) 0.0219(7) Uani 1 1 d . . . . .
H59 H 0.2720 0.2041 0.4735 0.026 Uiso 1 1 calc R U . . .
C60 C 0.2786(3) 0.12484(19) 0.58908(18) 0.0169(6) Uani 1 1 d . . . . .
C61 C 0.2903(3) 0.12128(18) 0.66551(18) 0.0147(6) Uani 1 1 d . . . . .
C62 C 0.3146(3) 0.19528(18) 0.67328(18) 0.0149(6) Uani 1 1 d . . . . .
C63 C 0.2848(3) 0.04388(19) 0.72840(19) 0.0172(6) Uani 1 1 d . . . . .
H63 H 0.2934 0.0393 0.7801 0.021 Uiso 1 1 calc R U . . .
C64 C 0.2675(3) -0.0254(2) 0.7167(2) 0.0208(6) Uani 1 1 d . . . . .
H64 H 0.2648 -0.0765 0.7601 0.025 Uiso 1 1 calc R U . . .
C65 C 0.2538(3) -0.0208(2) 0.6417(2) 0.0232(7) Uani 1 1 d . . . . .
H65 H 0.2401 -0.0684 0.6342 0.028 Uiso 1 1 calc R U . . .
C66 C 0.2605(3) 0.0531(2) 0.5793(2) 0.0206(6) Uani 1 1 d . . . . .
H66 H 0.2527 0.0563 0.5279 0.025 Uiso 1 1 calc R U . . .
C67 C 0.3129(3) 0.19307(17) 0.75213(17) 0.0138(5) Uani 1 1 d . . . . .
H67 H 0.2719 0.1465 0.7988 0.017 Uiso 1 1 calc R U . . .
C68 C 0.3491(3) 0.23603(17) 0.84893(17) 0.0125(5) Uani 1 1 d . . . . .
C69 C 0.3244(3) 0.16111(18) 0.91561(18) 0.0159(6) Uani 1 1 d . . . . .
H69 H 0.3103 0.1142 0.9070 0.019 Uiso 1 1 calc R U . . .
C70 C 0.3201(3) 0.15451(18) 0.99349(18) 0.0174(6) Uani 1 1 d . . . . .
H70 H 0.3031 0.1033 1.0381 0.021 Uiso 1 1 calc R U . . .
C71 C 0.3404(3) 0.22243(18) 1.00685(18) 0.0172(6) Uani 1 1 d . . . . .
H71 H 0.3382 0.2177 1.0605 0.021 Uiso 1 1 calc R U . . .
C72 C 0.3640(3) 0.29712(18) 0.94225(18) 0.0159(6) Uani 1 1 d . . . . .
H72 H 0.3783 0.3434 0.9519 0.019 Uiso 1 1 calc R U . . .
C73 C 0.3671(3) 0.30547(17) 0.86309(17) 0.0134(5) Uani 1 1 d . . . . .
C74 C 0.3611(3) 0.44532(17) 0.80722(17) 0.0144(6) Uani 1 1 d . . . . .
H74 H 0.3216 0.4373 0.8632 0.017 Uiso 1 1 calc R U . . .
C75 C 0.3779(3) 0.52709(17) 0.74932(17) 0.0137(5) Uani 1 1 d . . . . .
C76 C 0.4106(3) 0.54694(18) 0.66436(18) 0.0147(6) Uani 1 1 d . . . . .
C77 C 0.4216(3) 0.62967(19) 0.6095(2) 0.0217(7) Uani 1 1 d . . . . .
H77 H 0.4445 0.6431 0.5518 0.026 Uiso 1 1 calc R U . . .
C78 C 0.4001(4) 0.6894(2) 0.6380(2) 0.0255(7) Uani 1 1 d . . . . .
H78 H 0.4101 0.7439 0.5996 0.031 Uiso 1 1 calc R U . . .
C79 C 0.3632(3) 0.67292(19) 0.72344(19) 0.0181(6) Uani 1 1 d . . . . .
C80 C 0.3532(3) 0.59176(18) 0.78028(18) 0.0160(6) Uani 1 1 d . . . . .
C81 C 0.3202(4) 0.5784(2) 0.8638(2) 0.0250(7) Uani 1 1 d . . . . .
H81 H 0.3164 0.5249 0.9036 0.030 Uiso 1 1 calc R U . . .
C82 C 0.2930(4) 0.6415(2) 0.8894(2) 0.0297(8) Uani 1 1 d . . . . .
H82 H 0.2672 0.6306 0.9466 0.036 Uiso 1 1 calc R U . . .
C83 C 0.3027(4) 0.7208(2) 0.8329(2) 0.0263(7) Uani 1 1 d . . . . .
H83 H 0.2852 0.7637 0.8514 0.032 Uiso 1 1 calc R U . . .
C84 C 0.3371(3) 0.73655(19) 0.7517(2) 0.0218(7) Uani 1 1 d . . . . .
H84 H 0.3439 0.7907 0.7130 0.026 Uiso 1 1 calc R U . . .
O2W O 0.8258(2) 0.55114(14) 0.44887(15) 0.0290(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.191(2) . ?
Er1 O2 2.207(2) . ?
Er1 O4 2.326(2) . ?
Er1 O3 2.355(2) . ?
Er1 N1 2.441(2) . ?
Er1 N2 2.464(2) . ?
Er1 N3 2.513(2) . ?
Er1 N4 2.529(2) . ?
Er1 Er2 3.8059(3) . ?
Er2 O6 2.196(2) . ?
Er2 O5 2.217(2) . ?
Er2 O4 2.298(2) . ?
Er2 O3 2.3248(19) . ?
Er2 O1W 2.369(2) . ?
Er2 N6 2.432(2) . ?
Er2 N5 2.459(2) . ?
O1 C1 1.291(4) . ?
O2 C20 1.292(4) . ?
O3 C29 1.330(3) . ?
O4 C48 1.338(3) . ?
O5 C76 1.313(3) . ?
O6 C57 1.315(3) . ?
N1 C11 1.302(4) . ?
N1 C12 1.419(4) . ?
N2 C18 1.300(4) . ?
N2 C17 1.415(4) . ?
N3 C39 1.293(4) . ?
N3 C40 1.422(3) . ?
N4 C46 1.289(4) . ?
N4 C45 1.416(4) . ?
N5 C67 1.303(4) . ?
N5 C68 1.412(4) . ?
N6 C74 1.302(4) . ?
N6 C73 1.431(4) . ?
C1 C6 1.422(4) . ?
C1 C2 1.430(4) . ?
C2 C3 1.353(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(5) . ?
C3 H3 0.9500 . ?
C4 C10 1.409(4) . ?
C4 C5 1.427(4) . ?
C5 C7 1.418(5) . ?
C5 C6 1.457(4) . ?
C6 C11 1.428(4) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.399(4) . ?
C12 C17 1.407(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.427(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(4) . ?
C19 C24 1.446(4) . ?
C20 C21 1.428(4) . ?
C21 C22 1.355(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.425(5) . ?
C22 H22 0.9500 . ?
C23 C28 1.401(4) . ?
C23 C24 1.423(4) . ?
C24 C25 1.418(4) . ?
C25 C26 1.365(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.401(4) . ?
C29 C30 1.421(4) . ?
C30 C31 1.358(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.425(4) . ?
C31 H31 0.9500 . ?
C32 C35 1.414(4) . ?
C32 C33 1.416(4) . ?
C33 C38 1.420(4) . ?
C33 C34 1.452(4) . ?
C34 C39 1.440(4) . ?
C35 C36 1.373(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.394(4) . ?
C40 C45 1.410(4) . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(4) . ?
C44 H44 0.9500 . ?
C46 C47 1.450(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(4) . ?
C47 C52 1.444(4) . ?
C48 C49 1.423(4) . ?
C49 C50 1.361(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.412(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.421(4) . ?
C51 C56 1.421(4) . ?
C52 C53 1.405(4) . ?
C53 C54 1.381(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.351(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.407(4) . ?
C57 C58 1.427(4) . ?
C58 C59 1.361(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.421(4) . ?
C59 H59 0.9500 . ?
C60 C66 1.409(4) . ?
C60 C61 1.421(4) . ?
C61 C63 1.413(4) . ?
C61 C62 1.447(4) . ?
C62 C67 1.430(4) . ?
C63 C64 1.383(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.366(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.402(4) . ?
C68 C73 1.413(4) . ?
C69 C70 1.377(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.394(4) . ?
C72 H72 0.9500 . ?
C74 C75 1.428(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(4) . ?
C75 C80 1.468(4) . ?
C76 C77 1.427(4) . ?
C77 C78 1.355(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.418(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.417(4) . ?
C79 C84 1.419(4) . ?
C80 C81 1.397(4) . ?
C81 C82 1.381(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.347(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 83.92(8) . . ?
O1 Er1 O4 88.23(7) . . ?
O2 Er1 O4 83.43(7) . . ?
O1 Er1 O3 80.65(8) . . ?
O2 Er1 O3 148.82(7) . . ?
O4 Er1 O3 69.23(7) . . ?
O1 Er1 N1 73.07(8) . . ?
O2 Er1 N1 112.52(8) . . ?
O4 Er1 N1 153.27(7) . . ?
O3 Er1 N1 88.60(7) . . ?
O1 Er1 N2 117.96(8) . . ?
O2 Er1 N2 72.33(8) . . ?
O4 Er1 N2 141.08(7) . . ?
O3 Er1 N2 138.81(7) . . ?
N1 Er1 N2 65.66(8) . . ?
O1 Er1 N3 137.83(8) . . ?
O2 Er1 N3 136.07(7) . . ?
O4 Er1 N3 106.21(7) . . ?
O3 Er1 N3 68.75(7) . . ?
N1 Er1 N3 77.74(8) . . ?
N2 Er1 N3 74.45(8) . . ?
O1 Er1 N4 154.31(8) . . ?
O2 Er1 N4 81.61(8) . . ?
O4 Er1 N4 69.15(7) . . ?
O3 Er1 N4 101.40(7) . . ?
N1 Er1 N4 132.28(8) . . ?
N2 Er1 N4 77.39(8) . . ?
N3 Er1 N4 63.60(7) . . ?
O1 Er1 Er2 87.52(6) . . ?
O2 Er1 Er2 117.47(5) . . ?
O4 Er1 Er2 34.37(5) . . ?
O3 Er1 Er2 35.32(5) . . ?
N1 Er1 Er2 123.54(6) . . ?
N2 Er1 Er2 154.19(5) . . ?
N3 Er1 Er2 83.87(5) . . ?
N4 Er1 Er2 80.55(5) . . ?
O6 Er2 O5 92.39(8) . . ?
O6 Er2 O4 161.08(7) . . ?
O5 Er2 O4 95.19(8) . . ?
O6 Er2 O3 97.62(7) . . ?
O5 Er2 O3 159.66(8) . . ?
O4 Er2 O3 70.24(7) . . ?
O6 Er2 O1W 82.05(8) . . ?
O5 Er2 O1W 77.94(7) . . ?
O4 Er2 O1W 82.62(7) . . ?
O3 Er2 O1W 85.93(7) . . ?
O6 Er2 N6 115.88(8) . . ?
O5 Er2 N6 73.49(8) . . ?
O4 Er2 N6 82.93(7) . . ?
O3 Er2 N6 116.95(7) . . ?
O1W Er2 N6 146.51(8) . . ?
O6 Er2 N5 72.48(8) . . ?
O5 Er2 N5 123.25(8) . . ?
O4 Er2 N5 116.69(8) . . ?
O3 Er2 N5 76.83(7) . . ?
O1W Er2 N5 146.72(8) . . ?
N6 Er2 N5 66.20(8) . . ?
O6 Er2 Er1 133.07(6) . . ?
O5 Er2 Er1 129.73(6) . . ?
O4 Er2 Er1 34.86(5) . . ?
O3 Er2 Er1 35.85(5) . . ?
O1W Er2 Er1 87.29(5) . . ?
N6 Er2 Er1 97.66(6) . . ?
N5 Er2 Er1 94.58(6) . . ?
C1 O1 Er1 135.0(2) . . ?
C20 O2 Er1 129.75(19) . . ?
C29 O3 Er2 132.89(18) . . ?
C29 O3 Er1 117.89(17) . . ?
Er2 O3 Er1 108.83(8) . . ?
C48 O4 Er2 124.15(17) . . ?
C48 O4 Er1 122.61(17) . . ?
Er2 O4 Er1 110.78(8) . . ?
C76 O5 Er2 137.87(19) . . ?
C57 O6 Er2 132.96(18) . . ?
C11 N1 C12 117.5(3) . . ?
C11 N1 Er1 128.6(2) . . ?
C12 N1 Er1 113.78(17) . . ?
C18 N2 C17 120.2(3) . . ?
C18 N2 Er1 124.7(2) . . ?
C17 N2 Er1 114.31(18) . . ?
C39 N3 C40 119.4(2) . . ?
C39 N3 Er1 124.94(18) . . ?
C40 N3 Er1 115.30(18) . . ?
C46 N4 C45 118.4(2) . . ?
C46 N4 Er1 127.43(19) . . ?
C45 N4 Er1 114.03(17) . . ?
C67 N5 C68 118.3(2) . . ?
C67 N5 Er2 126.31(19) . . ?
C68 N5 Er2 115.01(18) . . ?
C74 N6 C73 116.6(2) . . ?
C74 N6 Er2 128.83(19) . . ?
C73 N6 Er2 114.48(17) . . ?
O1 C1 C6 123.1(3) . . ?
O1 C1 C2 118.3(3) . . ?
C6 C1 C2 118.6(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C10 C4 C3 121.0(3) . . ?
C10 C4 C5 119.9(3) . . ?
C3 C4 C5 119.1(3) . . ?
C7 C5 C4 116.8(3) . . ?
C7 C5 C6 124.2(3) . . ?
C4 C5 C6 119.0(3) . . ?
C1 C6 C11 121.4(3) . . ?
C1 C6 C5 119.6(3) . . ?
C11 C6 C5 119.0(3) . . ?
C8 C7 C5 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C5 C7 H7 119.2 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C4 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C4 C10 H10 119.4 . . ?
N1 C11 C6 126.5(3) . . ?
N1 C11 H11 116.7 . . ?
C6 C11 H11 116.7 . . ?
C13 C12 C17 119.1(3) . . ?
C13 C12 N1 124.2(3) . . ?
C17 C12 N1 116.5(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 118.7(3) . . ?
C16 C17 N2 125.2(3) . . ?
C12 C17 N2 115.9(3) . . ?
N2 C18 C19 125.6(3) . . ?
N2 C18 H18 117.2 . . ?
C19 C18 H18 117.2 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 C24 119.4(3) . . ?
C18 C19 C24 119.3(3) . . ?
O2 C20 C19 123.3(3) . . ?
O2 C20 C21 118.0(3) . . ?
C19 C20 C21 118.7(3) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C28 C23 C24 120.4(3) . . ?
C28 C23 C22 121.0(3) . . ?
C24 C23 C22 118.6(3) . . ?
C25 C24 C23 116.7(3) . . ?
C25 C24 C19 123.3(3) . . ?
C23 C24 C19 119.8(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
O3 C29 C34 122.5(3) . . ?
O3 C29 C30 118.2(3) . . ?
C34 C29 C30 119.3(3) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.6(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C35 C32 C33 120.2(3) . . ?
C35 C32 C31 121.0(3) . . ?
C33 C32 C31 118.8(3) . . ?
C38 C33 C32 117.3(3) . . ?
C38 C33 C34 123.5(3) . . ?
C32 C33 C34 119.2(3) . . ?
C29 C34 C39 120.9(3) . . ?
C29 C34 C33 119.9(3) . . ?
C39 C34 C33 119.2(3) . . ?
C36 C35 C32 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C32 C35 H35 119.5 . . ?
C35 C36 C37 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
N3 C39 C34 124.0(3) . . ?
N3 C39 H39 118.0 . . ?
C34 C39 H39 118.0 . . ?
C41 C40 C45 120.0(3) . . ?
C41 C40 N3 124.5(3) . . ?
C45 C40 N3 115.4(2) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C40 119.0(3) . . ?
C44 C45 N4 124.1(3) . . ?
C40 C45 N4 116.7(2) . . ?
N4 C46 C47 125.6(3) . . ?
N4 C46 H46 117.2 . . ?
C47 C46 H46 117.2 . . ?
C48 C47 C52 119.5(3) . . ?
C48 C47 C46 120.7(3) . . ?
C52 C47 C46 119.7(3) . . ?
O4 C48 C47 122.1(3) . . ?
O4 C48 C49 118.1(3) . . ?
C47 C48 C49 119.7(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 121.5(3) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 119.2(3) . . ?
C50 C51 C56 120.6(3) . . ?
C52 C51 C56 120.2(3) . . ?
C53 C52 C51 117.2(3) . . ?
C53 C52 C47 123.8(3) . . ?
C51 C52 C47 119.0(3) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
O6 C57 C62 123.7(3) . . ?
O6 C57 C58 117.5(3) . . ?
C62 C57 C58 118.9(3) . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 121.4(3) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C66 C60 C59 121.0(3) . . ?
C66 C60 C61 119.9(3) . . ?
C59 C60 C61 119.0(3) . . ?
C63 C61 C60 117.0(3) . . ?
C63 C61 C62 123.8(3) . . ?
C60 C61 C62 119.1(3) . . ?
C57 C62 C67 120.7(3) . . ?
C57 C62 C61 119.9(3) . . ?
C67 C62 C61 119.3(3) . . ?
C64 C63 C61 121.7(3) . . ?
C64 C63 H63 119.1 . . ?
C61 C63 H63 119.1 . . ?
C63 C64 C65 120.6(3) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.1(3) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C65 C66 C60 121.7(3) . . ?
C65 C66 H66 119.1 . . ?
C60 C66 H66 119.1 . . ?
N5 C67 C62 126.4(3) . . ?
N5 C67 H67 116.8 . . ?
C62 C67 H67 116.8 . . ?
C69 C68 N5 125.3(3) . . ?
C69 C68 C73 118.9(3) . . ?
N5 C68 C73 115.8(2) . . ?
C70 C69 C68 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 C71 120.0(3) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.1(3) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 120.9(3) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C68 119.1(3) . . ?
C72 C73 N6 124.2(3) . . ?
C68 C73 N6 116.7(2) . . ?
N6 C74 C75 128.2(3) . . ?
N6 C74 H74 115.9 . . ?
C75 C74 H74 115.9 . . ?
C76 C75 C74 121.8(3) . . ?
C76 C75 C80 119.3(3) . . ?
C74 C75 C80 118.8(3) . . ?
O5 C76 C75 123.1(3) . . ?
O5 C76 C77 117.5(3) . . ?
C75 C76 C77 119.3(3) . . ?
C78 C77 C76 121.4(3) . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C77 C78 C79 121.8(3) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C80 C79 C84 120.4(3) . . ?
C80 C79 C78 118.9(3) . . ?
C84 C79 C78 120.7(3) . . ?
C81 C80 C79 117.0(3) . . ?
C81 C80 C75 123.8(3) . . ?
C79 C80 C75 119.2(3) . . ?
C82 C81 C80 121.1(3) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C81 C82 C83 121.1(3) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C84 C83 C82 119.6(3) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C79 120.6(3) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_1280SYMYb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1500648'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H56 N6 O7 Yb2, H2 O'
_chemical_formula_sum            'C84 H58 N6 O8 Yb2'
_chemical_formula_weight         1625.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4575(4)
_cell_length_b                   18.0686(6)
_cell_length_c                   18.4181(6)
_cell_angle_alpha                66.674(2)
_cell_angle_beta                 73.605(2)
_cell_angle_gamma                85.410(2)
_cell_volume                     3063.77(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7445
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.06

_exptl_crystal_description       PLATE
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   0.6099
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.106
_shelx_estimated_absorpt_T_min   0.575
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.860
_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                   microsource
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39313
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         26.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             11958
_reflns_number_gt                8037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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    ?
_computing_publication_material  ?
_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)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11958
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_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
Yb01 Yb 0.17807(3) 0.71799(2) 0.28818(2) 0.01362(8) Uani 1 1 d . . . . .
Yb02 Yb 0.49976(3) 0.63262(2) 0.33594(2) 0.01366(8) Uani 1 1 d . . . . .
O1 O 0.0851(4) 0.6695(2) 0.4208(2) 0.0214(10) Uani 1 1 d . . . . .
O2 O 0.0346(4) 0.6342(2) 0.2911(2) 0.0166(10) Uani 1 1 d . . . . .
O3 O 0.3570(4) 0.7371(2) 0.3324(2) 0.0147(9) Uani 1 1 d . . . . .
O4 O 0.3107(4) 0.6068(2) 0.3100(2) 0.0141(9) Uani 1 1 d . . . . .
O5 O 0.6314(4) 0.6609(2) 0.3950(2) 0.0200(10) Uani 1 1 d . . . . .
O6 O 0.5707(4) 0.5092(2) 0.3677(2) 0.0172(10) Uani 1 1 d . . . . .
O1W O 0.3711(4) 0.5673(2) 0.4737(2) 0.0194(10) Uani 1 1 d . . . . .
N1 N 0.0719(5) 0.8286(3) 0.3211(3) 0.0141(12) Uani 1 1 d . . . . .
N2 N 0.0418(5) 0.7971(3) 0.1976(3) 0.0142(11) Uani 1 1 d . . . . .
N3 N 0.2951(5) 0.7054(3) 0.1546(3) 0.0117(11) Uani 1 1 d . . . . .
N4 N 0.3246(5) 0.8361(3) 0.1821(3) 0.0141(12) Uani 1 1 d . . . . .
N5 N 0.6366(5) 0.7508(3) 0.2335(3) 0.0129(11) Uani 1 1 d . . . . .
N6 N 0.6055(5) 0.6198(3) 0.2069(3) 0.0135(11) Uani 1 1 d . . . . .
C1 C 0.2946(6) 0.5462(3) 0.2883(4) 0.0129(14) Uani 1 1 d . . . . .
C2 C 0.0054(6) 0.6261(4) 0.2304(4) 0.0168(14) Uani 1 1 d . . . . .
C3 C 0.6373(6) 0.5541(4) 0.1940(4) 0.0167(14) Uani 1 1 d . . . . .
H3 H 0.6772 0.5617 0.1383 0.020 Uiso 1 1 calc R U . . .
C4 C 0.6326(5) 0.6945(3) 0.1363(3) 0.0120(13) Uani 1 1 d . . . . .
C5 C 0.3648(6) 0.8049(4) 0.3428(4) 0.0150(14) Uani 1 1 d . . . . .
C6 C 0.2658(6) 0.4680(4) 0.3498(4) 0.0172(14) Uani 1 1 d . . . . .
H6 H 0.2501 0.4600 0.4058 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3729(6) 0.8810(3) 0.2781(3) 0.0129(14) Uani 1 1 d . . . . .
C8 C 0.5906(6) 0.4550(4) 0.3360(4) 0.0173(14) Uani 1 1 d . . . . .
C9 C 0.3167(5) 0.7793(4) 0.0855(3) 0.0118(13) Uani 1 1 d . . . . .
C10 C 0.6210(6) 0.4731(4) 0.2508(4) 0.0154(14) Uani 1 1 d . . . . .
C11 C 0.3124(6) 0.5596(4) 0.2055(4) 0.0133(14) Uani 1 1 d . . . . .
C12 C 0.6668(6) 0.7287(4) 0.3955(4) 0.0169(14) Uani 1 1 d . . . . .
C13 C -0.0406(6) 0.5934(4) 0.1010(4) 0.0197(15) Uani 1 1 d . . . . .
C14 C 0.6359(6) 0.7031(4) 0.0575(3) 0.0171(15) Uani 1 1 d . . . . .
H14 H 0.6218 0.6568 0.0480 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3136(6) 0.4909(4) 0.1839(4) 0.0181(15) Uani 1 1 d . . . . .
C16 C 0.3343(5) 0.8493(3) 0.0988(3) 0.0120(13) Uani 1 1 d . . . . .
C17 C 0.3674(6) 0.8004(4) 0.4210(4) 0.0159(14) Uani 1 1 d . . . . .
H17 H 0.3635 0.7490 0.4643 0.019 Uiso 1 1 calc R U . . .
C18 C 0.0451(6) 0.7768(4) 0.4685(4) 0.0162(14) Uani 1 1 d . . . . .
C19 C -0.0033(6) 0.6902(4) 0.1577(4) 0.0165(14) Uani 1 1 d . . . . .
C20 C 0.0839(6) 0.6392(4) 0.5561(4) 0.0244(16) Uani 1 1 d . . . . .
H20 H 0.0996 0.5845 0.5633 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3508(6) 0.9237(4) 0.0347(4) 0.0190(15) Uani 1 1 d . . . . .
H21 H 0.3620 0.9706 0.0439 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6498(5) 0.7629(4) 0.1507(3) 0.0155(14) Uani 1 1 d . . . . .
C23 C 0.6450(6) 0.4080(4) 0.2216(4) 0.0158(14) Uani 1 1 d . . . . .
C24 C 0.3140(6) 0.7883(4) 0.0067(4) 0.0163(14) Uani 1 1 d . . . . .
H24 H 0.2996 0.7421 -0.0030 0.020 Uiso 1 1 calc R U . . .
C25 C 0.0717(6) 0.6959(4) 0.4782(4) 0.0178(15) Uani 1 1 d . . . . .
C26 C 0.6906(6) 0.7269(4) 0.4686(4) 0.0215(15) Uani 1 1 d . . . . .
H26 H 0.6889 0.6763 0.5126 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7152(6) 0.7942(4) 0.4775(4) 0.0215(15) Uani 1 1 d . . . . .
H27 H 0.7296 0.7902 0.5276 0.026 Uiso 1 1 calc R U . . .
C28 C 0.0355(6) 0.8360(4) 0.3910(4) 0.0182(15) Uani 1 1 d . . . . .
H28 H -0.0014 0.8858 0.3909 0.022 Uiso 1 1 calc R U . . .
C29 C 0.3802(6) 0.9537(4) 0.2928(3) 0.0130(14) Uani 1 1 d . . . . .
C30 C 0.0432(6) 0.7416(4) 0.6138(4) 0.0201(15) Uani 1 1 d . . . . .
C31 C 0.6861(6) 0.8053(4) 0.2485(4) 0.0151(14) Uani 1 1 d . . . . .
H31 H 0.7272 0.8520 0.2023 0.018 Uiso 1 1 calc R U . . .
C32 C 0.0636(6) 0.9765(4) 0.2404(4) 0.0183(15) Uani 1 1 d . . . . .
H32 H 0.0816 0.9885 0.2824 0.022 Uiso 1 1 calc R U . . .
C33 C -0.0205(6) 0.6746(4) 0.0899(4) 0.0149(14) Uani 1 1 d . . . . .
C34 C 0.3320(6) 0.8632(4) -0.0568(4) 0.0220(16) Uani 1 1 d . . . . .
H34 H 0.3313 0.8684 -0.1100 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3511(6) 0.9310(4) -0.0429(4) 0.0224(16) Uani 1 1 d . . . . .
H35 H 0.3644 0.9826 -0.0868 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5804(7) 0.3725(4) 0.3912(4) 0.0269(17) Uani 1 1 d . . . . .
H36 H 0.5587 0.3596 0.4486 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3964(6) 1.0911(4) 0.3279(4) 0.0229(16) Uani 1 1 d . . . . .
H37 H 0.4025 1.1374 0.3392 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3783(6) 0.8880(4) 0.1972(4) 0.0152(14) Uani 1 1 d . . . . .
H38 H 0.4243 0.9338 0.1519 0.018 Uiso 1 1 calc R U . . .
C39 C 0.0488(6) 1.0386(4) 0.1710(4) 0.0255(17) Uani 1 1 d . . . . .
H39 H 0.0570 1.0929 0.1648 0.031 Uiso 1 1 calc R U . . .
C40 C -0.0282(7) 0.8952(4) 0.6047(4) 0.0347(19) Uani 1 1 d . . . . .
H40 H -0.0541 0.9476 0.6019 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3390(7) 0.4966(4) 0.1033(4) 0.0268(17) Uani 1 1 d . . . . .
H41 H 0.3548 0.5482 0.0594 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3822(6) 0.9460(4) 0.3724(4) 0.0170(14) Uani 1 1 d . . . . .
C43 C 0.7092(6) 0.8766(4) 0.3357(4) 0.0158(14) Uani 1 1 d . . . . .
C44 C -0.0576(6) 0.5776(4) 0.0352(4) 0.0223(16) Uani 1 1 d . . . . .
H44 H -0.0743 0.5236 0.0431 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6592(6) 0.7772(4) -0.0073(4) 0.0178(15) Uani 1 1 d . . . . .
H45 H 0.6607 0.7820 -0.0608 0.021 Uiso 1 1 calc R U . . .
C46 C 0.7440(6) 1.0165(4) 0.3618(4) 0.0240(16) Uani 1 1 d . . . . .
H46 H 0.7564 1.0639 0.3699 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2601(6) 0.4041(4) 0.3298(4) 0.0220(16) Uani 1 1 d . . . . .
H47 H 0.2369 0.3521 0.3725 0.026 Uiso 1 1 calc R U . . .
C48 C 0.2875(6) 0.4126(4) 0.2478(4) 0.0174(15) Uani 1 1 d . . . . .
C49 C 0.0257(6) 0.7999(4) 0.5382(4) 0.0183(15) Uani 1 1 d . . . . .
C50 C 0.3754(6) 0.8679(4) 0.4358(4) 0.0190(15) Uani 1 1 d . . . . .
H50 H 0.3764 0.8627 0.4891 0.023 Uiso 1 1 calc R U . . .
C51 C 0.3919(6) 1.0988(4) 0.2502(4) 0.0220(15) Uani 1 1 d . . . . .
H51 H 0.3941 1.1512 0.2086 0.026 Uiso 1 1 calc R U . . .
C52 C 0.6804(6) 0.8441(4) 0.0066(4) 0.0189(15) Uani 1 1 d . . . . .
H52 H 0.6988 0.8951 -0.0381 0.023 Uiso 1 1 calc R U . . .
C53 C 0.7312(6) 1.0220(4) 0.2867(4) 0.0202(15) Uani 1 1 d . . . . .
H53 H 0.7342 1.0734 0.2436 0.024 Uiso 1 1 calc R U . . .
C54 C 0.6847(5) 0.8021(4) 0.3280(3) 0.0121(13) Uani 1 1 d . . . . .
C55 C 0.7144(6) 0.9536(4) 0.2743(3) 0.0170(15) Uani 1 1 d . . . . .
H55 H 0.7062 0.9590 0.2224 0.020 Uiso 1 1 calc R U . . .
C56 C 0.3920(6) 1.0155(4) 0.3874(4) 0.0193(15) Uani 1 1 d . . . . .
H56 H 0.3957 1.0098 0.4403 0.023 Uiso 1 1 calc R U . . .
C57 C 0.3842(6) 1.0327(4) 0.2324(4) 0.0176(15) Uani 1 1 d . . . . .
H57 H 0.3816 1.0400 0.1788 0.021 Uiso 1 1 calc R U . . .
C58 C 0.0735(6) 0.6611(4) 0.6198(4) 0.0256(17) Uani 1 1 d . . . . .
H58 H 0.0867 0.6220 0.6697 0.031 Uiso 1 1 calc R U . . .
C59 C -0.0195(6) 0.5463(4) 0.2391(4) 0.0213(15) Uani 1 1 d . . . . .
H59 H -0.0213 0.5028 0.2899 0.026 Uiso 1 1 calc R U . . .
C60 C 0.6754(6) 0.8385(4) 0.0841(3) 0.0151(14) Uani 1 1 d . . . . .
H60 H 0.6891 0.8854 0.0927 0.018 Uiso 1 1 calc R U . . .
C61 C -0.0408(6) 0.5303(4) 0.1777(4) 0.0224(16) Uani 1 1 d . . . . .
H61 H -0.0560 0.4761 0.1859 0.027 Uiso 1 1 calc R U . . .
C62 C 0.0334(6) 0.8792(4) 0.1868(4) 0.0156(14) Uani 1 1 d . . . . .
C63 C -0.0105(7) 0.8384(4) 0.6768(4) 0.0280(17) Uani 1 1 d . . . . .
H63 H -0.0241 0.8515 0.7235 0.034 Uiso 1 1 calc R U . . .
C64 C -0.0034(6) 0.7709(4) 0.1533(4) 0.0187(15) Uani 1 1 d . . . . .
H64 H -0.0410 0.8098 0.1132 0.022 Uiso 1 1 calc R U . . .
C65 C 0.7201(6) 0.8710(4) 0.4133(4) 0.0184(15) Uani 1 1 d . . . . .
C66 C 0.6374(6) 0.3279(4) 0.2782(4) 0.0184(15) Uani 1 1 d . . . . .
C67 C 0.7387(6) 0.9431(4) 0.4233(4) 0.0207(15) Uani 1 1 d . . . . .
H67 H 0.7475 0.9396 0.4745 0.025 Uiso 1 1 calc R U . . .
C68 C 0.6606(6) 0.2633(4) 0.2512(4) 0.0260(16) Uani 1 1 d . . . . .
H68 H 0.6531 0.2093 0.2903 0.031 Uiso 1 1 calc R U . . .
C69 C 0.6778(6) 0.4201(4) 0.1384(4) 0.0250(16) Uani 1 1 d . . . . .
H69 H 0.6835 0.4735 0.0982 0.030 Uiso 1 1 calc R U . . .
C70 C -0.0093(7) 0.8776(4) 0.5364(4) 0.0296(17) Uani 1 1 d . . . . .
H70 H -0.0199 0.9186 0.4869 0.036 Uiso 1 1 calc R U . . .
C71 C 0.0530(5) 0.8957(4) 0.2517(4) 0.0132(14) Uani 1 1 d . . . . .
C72 C 0.0165(6) 0.9423(4) 0.1173(4) 0.0217(16) Uani 1 1 d . . . . .
H72 H 0.0012 0.9310 0.0742 0.026 Uiso 1 1 calc R U . . .
C73 C 0.0215(6) 1.0213(4) 0.1089(4) 0.0251(16) Uani 1 1 d . . . . .
H73 H 0.0066 1.0637 0.0615 0.030 Uiso 1 1 calc R U . . .
C74 C 0.2893(7) 0.3436(4) 0.2283(4) 0.0280(17) Uani 1 1 d . . . . .
H74 H 0.2714 0.2913 0.2711 0.034 Uiso 1 1 calc R U . . .
C75 C 0.6934(7) 0.2783(4) 0.1699(4) 0.0287(17) Uani 1 1 d . . . . .
H75 H 0.7104 0.2351 0.1518 0.034 Uiso 1 1 calc R U . . .
C76 C 0.6008(7) 0.3119(4) 0.3637(4) 0.0297(18) Uani 1 1 d . . . . .
H76 H 0.5905 0.2576 0.4024 0.036 Uiso 1 1 calc R U . . .
C77 C -0.0118(6) 0.7345(4) 0.0114(4) 0.0203(15) Uani 1 1 d . . . . .
H77 H 0.0050 0.7890 0.0016 0.024 Uiso 1 1 calc R U . . .
C78 C 0.7018(7) 0.3573(4) 0.1136(4) 0.0334(19) Uani 1 1 d . . . . .
H78 H 0.7247 0.3680 0.0566 0.040 Uiso 1 1 calc R U . . .
C79 C 0.0268(7) 0.7632(4) 0.6810(4) 0.0304(18) Uani 1 1 d . . . . .
H79 H 0.0421 0.7246 0.7305 0.037 Uiso 1 1 calc R U . . .
C80 C -0.0506(6) 0.6380(4) -0.0395(4) 0.0266(17) Uani 1 1 d . . . . .
H80 H -0.0619 0.6263 -0.0833 0.032 Uiso 1 1 calc R U . . .
C81 C 0.3417(7) 0.4281(4) 0.0858(4) 0.0357(19) Uani 1 1 d . . . . .
H81 H 0.3609 0.4334 0.0304 0.043 Uiso 1 1 calc R U . . .
C82 C 0.3167(7) 0.3525(4) 0.1486(4) 0.0326(18) Uani 1 1 d . . . . .
H82 H 0.3186 0.3062 0.1359 0.039 Uiso 1 1 calc R U . . .
C83 C -0.0269(6) 0.7165(4) -0.0509(4) 0.0259(16) Uani 1 1 d . . . . .
H83 H -0.0209 0.7586 -0.1032 0.031 Uiso 1 1 calc R U . . .
C84 C 0.3300(6) 0.6399(4) 0.1424(4) 0.0160(14) Uani 1 1 d . . . . .
H84 H 0.3704 0.6453 0.0874 0.019 Uiso 1 1 calc R U . . .
O2W O 0.1721(4) 0.4489(2) 0.5516(2) 0.0254(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb01 O1 2.186(4) . ?
Yb01 O2 2.191(4) . ?
Yb01 O4 2.312(4) . ?
Yb01 O3 2.338(4) . ?
Yb01 N1 2.411(5) . ?
Yb01 N2 2.447(5) . ?
Yb01 N4 2.500(5) . ?
Yb01 N3 2.511(5) . ?
Yb01 Yb02 3.7730(4) . ?
Yb02 O5 2.177(4) . ?
Yb02 O6 2.194(4) . ?
Yb02 O4 2.283(4) . ?
Yb02 O3 2.303(4) . ?
Yb02 O1W 2.366(4) . ?
Yb02 N6 2.416(4) . ?
Yb02 N5 2.438(5) . ?
O1 C25 1.294(7) . ?
O2 C2 1.300(7) . ?
O3 C5 1.324(6) . ?
O4 C1 1.342(6) . ?
O5 C12 1.311(6) . ?
O6 C8 1.301(6) . ?
N1 C28 1.295(7) . ?
N1 C71 1.421(7) . ?
N2 C64 1.294(7) . ?
N2 C62 1.415(7) . ?
N3 C84 1.295(7) . ?
N3 C9 1.413(7) . ?
N4 C38 1.285(7) . ?
N4 C16 1.431(7) . ?
N5 C31 1.301(7) . ?
N5 C22 1.419(7) . ?
N6 C3 1.301(7) . ?
N6 C4 1.433(7) . ?
C1 C11 1.404(7) . ?
C1 C6 1.407(8) . ?
C2 C19 1.403(8) . ?
C2 C59 1.425(8) . ?
C3 C10 1.411(8) . ?
C3 H3 0.9500 . ?
C4 C22 1.397(8) . ?
C4 C14 1.389(7) . ?
C5 C7 1.408(8) . ?
C5 C17 1.419(8) . ?
C6 C47 1.354(8) . ?
C6 H6 0.9500 . ?
C7 C38 1.429(7) . ?
C7 C29 1.455(7) . ?
C8 C10 1.414(8) . ?
C8 C36 1.426(8) . ?
C9 C24 1.403(8) . ?
C9 C16 1.415(7) . ?
C10 C23 1.453(8) . ?
C11 C15 1.444(8) . ?
C11 C84 1.441(8) . ?
C12 C54 1.393(8) . ?
C12 C26 1.424(8) . ?
C13 C44 1.411(8) . ?
C13 C33 1.423(8) . ?
C13 C61 1.421(8) . ?
C14 C45 1.377(8) . ?
C14 H14 0.9500 . ?
C15 C41 1.396(8) . ?
C15 C48 1.423(8) . ?
C16 C21 1.377(8) . ?
C17 C50 1.364(8) . ?
C17 H17 0.9500 . ?
C18 C25 1.414(8) . ?
C18 C28 1.430(8) . ?
C18 C49 1.459(8) . ?
C19 C64 1.427(8) . ?
C19 C33 1.443(8) . ?
C20 C58 1.355(8) . ?
C20 C25 1.429(8) . ?
C20 H20 0.9500 . ?
C21 C35 1.381(8) . ?
C21 H21 0.9500 . ?
C22 C60 1.410(8) . ?
C23 C69 1.402(8) . ?
C23 C66 1.402(8) . ?
C24 C34 1.378(8) . ?
C24 H24 0.9500 . ?
C26 C27 1.343(8) . ?
C26 H26 0.9500 . ?
C27 C65 1.415(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C57 1.415(8) . ?
C29 C42 1.424(8) . ?
C30 C79 1.403(8) . ?
C30 C49 1.425(8) . ?
C30 C58 1.432(8) . ?
C31 C54 1.438(7) . ?
C31 H31 0.9500 . ?
C32 C39 1.365(8) . ?
C32 C71 1.399(8) . ?
C32 H32 0.9500 . ?
C33 C77 1.404(8) . ?
C34 C35 1.387(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C76 1.357(8) . ?
C36 H36 0.9500 . ?
C37 C56 1.365(8) . ?
C37 C51 1.397(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C73 1.404(8) . ?
C39 H39 0.9500 . ?
C40 C63 1.371(9) . ?
C40 C70 1.374(8) . ?
C40 H40 0.9500 . ?
C41 C81 1.392(8) . ?
C41 H41 0.9500 . ?
C42 C56 1.405(8) . ?
C42 C50 1.423(8) . ?
C43 C55 1.396(8) . ?
C43 C65 1.429(8) . ?
C43 C54 1.458(8) . ?
C44 C80 1.363(9) . ?
C44 H44 0.9500 . ?
C45 C52 1.377(8) . ?
C45 H45 0.9500 . ?
C46 C67 1.354(8) . ?
C46 C53 1.391(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(8) . ?
C47 H47 0.9500 . ?
C48 C74 1.425(8) . ?
C49 C70 1.412(8) . ?
C50 H50 0.9500 . ?
C51 C57 1.371(8) . ?
C51 H51 0.9500 . ?
C52 C60 1.377(8) . ?
C52 H52 0.9500 . ?
C53 C55 1.374(8) . ?
C53 H53 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C61 1.351(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C72 1.381(8) . ?
C62 C71 1.412(8) . ?
C63 C79 1.361(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C67 1.421(8) . ?
C66 C68 1.420(8) . ?
C66 C76 1.424(8) . ?
C67 H67 0.9500 . ?
C68 C75 1.355(8) . ?
C68 H68 0.9500 . ?
C69 C78 1.363(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C72 C73 1.376(8) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C82 1.359(8) . ?
C74 H74 0.9500 . ?
C75 C78 1.385(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C83 1.363(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C83 1.381(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.381(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb01 O2 82.69(15) . . ?
O1 Yb01 O4 87.55(14) . . ?
O2 Yb01 O4 82.96(14) . . ?
O1 Yb01 O3 80.72(14) . . ?
O2 Yb01 O3 148.15(14) . . ?
O4 Yb01 O3 69.37(13) . . ?
O1 Yb01 N1 73.25(16) . . ?
O2 Yb01 N1 112.53(15) . . ?
O4 Yb01 N1 152.84(15) . . ?
O3 Yb01 N1 88.33(14) . . ?
O1 Yb01 N2 118.05(16) . . ?
O2 Yb01 N2 72.61(15) . . ?
O4 Yb01 N2 140.90(14) . . ?
O3 Yb01 N2 139.23(14) . . ?
N1 Yb01 N2 66.25(16) . . ?
O1 Yb01 N4 138.16(15) . . ?
O2 Yb01 N4 137.05(14) . . ?
O4 Yb01 N4 106.63(14) . . ?
O3 Yb01 N4 68.79(14) . . ?
N1 Yb01 N4 77.77(15) . . ?
N2 Yb01 N4 74.76(15) . . ?
O1 Yb01 N3 153.56(15) . . ?
O2 Yb01 N3 81.78(14) . . ?
O4 Yb01 N3 69.42(14) . . ?
O3 Yb01 N3 101.99(14) . . ?
N1 Yb01 N3 132.75(16) . . ?
N2 Yb01 N3 77.10(15) . . ?
N4 Yb01 N3 64.18(14) . . ?
O1 Yb01 Yb02 87.27(11) . . ?
O2 Yb01 Yb02 117.14(11) . . ?
O4 Yb01 Yb02 34.56(9) . . ?
O3 Yb01 Yb02 35.30(9) . . ?
N1 Yb01 Yb02 123.22(11) . . ?
N2 Yb01 Yb02 154.44(11) . . ?
N4 Yb01 Yb02 83.98(11) . . ?
N3 Yb01 Yb02 80.99(11) . . ?
O5 Yb02 O6 91.05(15) . . ?
O5 Yb02 O4 161.13(14) . . ?
O6 Yb02 O4 95.65(14) . . ?
O5 Yb02 O3 98.01(14) . . ?
O6 Yb02 O3 159.82(14) . . ?
O4 Yb02 O3 70.50(13) . . ?
O5 Yb02 O1W 82.20(14) . . ?
O6 Yb02 O1W 77.95(14) . . ?
O4 Yb02 O1W 81.98(13) . . ?
O3 Yb02 O1W 85.42(13) . . ?
O5 Yb02 N6 116.27(15) . . ?
O6 Yb02 N6 73.96(15) . . ?
O4 Yb02 N6 82.57(14) . . ?
O3 Yb02 N6 116.99(15) . . ?
O1W Yb02 N6 146.27(15) . . ?
O5 Yb02 N5 73.04(15) . . ?
O6 Yb02 N5 123.24(15) . . ?
O4 Yb02 N5 116.80(14) . . ?
O3 Yb02 N5 76.80(14) . . ?
O1W Yb02 N5 146.87(14) . . ?
N6 Yb02 N5 66.48(15) . . ?
O5 Yb02 Yb01 133.51(11) . . ?
O6 Yb02 Yb01 130.37(10) . . ?
O4 Yb02 Yb01 35.07(9) . . ?
O3 Yb02 Yb01 35.93(9) . . ?
O1W Yb02 Yb01 86.73(10) . . ?
N6 Yb02 Yb01 97.40(11) . . ?
N5 Yb02 Yb01 94.48(11) . . ?
C25 O1 Yb01 134.5(4) . . ?
C2 O2 Yb01 129.4(4) . . ?
C5 O3 Yb02 132.8(4) . . ?
C5 O3 Yb01 118.1(4) . . ?
Yb02 O3 Yb01 108.78(14) . . ?
C1 O4 Yb02 124.6(3) . . ?
C1 O4 Yb01 122.8(3) . . ?
Yb02 O4 Yb01 110.37(15) . . ?
C12 O5 Yb02 132.8(4) . . ?
C8 O6 Yb02 137.4(4) . . ?
C28 N1 C71 116.8(5) . . ?
C28 N1 Yb01 129.4(4) . . ?
C71 N1 Yb01 113.7(3) . . ?
C64 N2 C62 121.2(5) . . ?
C64 N2 Yb01 123.7(4) . . ?
C62 N2 Yb01 114.4(4) . . ?
C84 N3 C9 118.1(5) . . ?
C84 N3 Yb01 127.7(4) . . ?
C9 N3 Yb01 114.1(3) . . ?
C38 N4 C16 119.5(5) . . ?
C38 N4 Yb01 125.2(4) . . ?
C16 N4 Yb01 114.9(3) . . ?
C31 N5 C22 119.1(5) . . ?
C31 N5 Yb02 125.9(4) . . ?
C22 N5 Yb02 114.8(3) . . ?
C3 N6 C4 117.1(5) . . ?
C3 N6 Yb02 128.0(4) . . ?
C4 N6 Yb02 114.9(3) . . ?
O4 C1 C11 120.9(5) . . ?
O4 C1 C6 118.6(5) . . ?
C11 C1 C6 120.5(5) . . ?
O2 C2 C19 124.7(6) . . ?
O2 C2 C59 117.2(6) . . ?
C19 C2 C59 118.1(6) . . ?
N6 C3 C10 129.4(6) . . ?
N6 C3 H3 115.3 . . ?
C10 C3 H3 115.3 . . ?
C22 C4 C14 119.2(6) . . ?
C22 C4 N6 116.2(5) . . ?
C14 C4 N6 124.5(5) . . ?
O3 C5 C7 121.8(5) . . ?
O3 C5 C17 118.9(6) . . ?
C7 C5 C17 119.2(5) . . ?
C47 C6 C1 120.5(6) . . ?
C47 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C5 C7 C38 121.0(5) . . ?
C5 C7 C29 119.8(5) . . ?
C38 C7 C29 119.2(5) . . ?
O6 C8 C10 124.1(6) . . ?
O6 C8 C36 117.4(5) . . ?
C10 C8 C36 118.5(5) . . ?
C24 C9 N3 124.6(5) . . ?
C24 C9 C16 118.4(6) . . ?
N3 C9 C16 116.9(5) . . ?
C3 C10 C8 120.2(5) . . ?
C3 C10 C23 120.0(5) . . ?
C8 C10 C23 119.6(6) . . ?
C1 C11 C15 118.7(5) . . ?
C1 C11 C84 121.4(5) . . ?
C15 C11 C84 119.8(5) . . ?
O5 C12 C54 123.7(6) . . ?
O5 C12 C26 118.1(6) . . ?
C54 C12 C26 118.2(5) . . ?
C44 C13 C33 119.1(6) . . ?
C44 C13 C61 121.7(6) . . ?
C33 C13 C61 119.2(6) . . ?
C45 C14 C4 121.6(6) . . ?
C45 C14 H14 119.2 . . ?
C4 C14 H14 119.2 . . ?
C41 C15 C48 117.4(6) . . ?
C41 C15 C11 123.8(6) . . ?
C48 C15 C11 118.8(5) . . ?
C21 C16 C9 119.8(5) . . ?
C21 C16 N4 124.9(5) . . ?
C9 C16 N4 115.2(5) . . ?
C50 C17 C5 121.9(6) . . ?
C50 C17 H17 119.0 . . ?
C5 C17 H17 119.0 . . ?
C25 C18 C28 120.5(5) . . ?
C25 C18 C49 119.8(5) . . ?
C28 C18 C49 119.7(6) . . ?
C2 C19 C64 119.2(6) . . ?
C2 C19 C33 120.4(6) . . ?
C64 C19 C33 120.2(6) . . ?
C58 C20 C25 121.9(6) . . ?
C58 C20 H20 119.1 . . ?
C25 C20 H20 119.1 . . ?
C16 C21 C35 120.8(6) . . ?
C16 C21 H21 119.6 . . ?
C35 C21 H21 119.6 . . ?
C4 C22 C60 119.1(5) . . ?
C4 C22 N5 116.4(5) . . ?
C60 C22 N5 124.5(5) . . ?
C69 C23 C66 116.5(5) . . ?
C69 C23 C10 123.8(6) . . ?
C66 C23 C10 119.7(5) . . ?
C34 C24 C9 120.8(6) . . ?
C34 C24 H24 119.6 . . ?
C9 C24 H24 119.6 . . ?
O1 C25 C18 124.0(5) . . ?
O1 C25 C20 117.3(6) . . ?
C18 C25 C20 118.7(6) . . ?
C27 C26 C12 122.4(6) . . ?
C27 C26 H26 118.8 . . ?
C12 C26 H26 118.8 . . ?
C26 C27 C65 120.9(6) . . ?
C26 C27 H27 119.6 . . ?
C65 C27 H27 119.6 . . ?
N1 C28 C18 126.6(6) . . ?
N1 C28 H28 116.7 . . ?
C18 C28 H28 116.7 . . ?
C57 C29 C42 117.4(5) . . ?
C57 C29 C7 123.8(5) . . ?
C42 C29 C7 118.8(5) . . ?
C79 C30 C49 119.9(6) . . ?
C79 C30 C58 121.4(6) . . ?
C49 C30 C58 118.7(6) . . ?
N5 C31 C54 126.5(6) . . ?
N5 C31 H31 116.7 . . ?
C54 C31 H31 116.7 . . ?
C39 C32 C71 122.2(6) . . ?
C39 C32 H32 118.9 . . ?
C71 C32 H32 118.9 . . ?
C77 C33 C13 117.2(5) . . ?
C77 C33 C19 124.0(6) . . ?
C13 C33 C19 118.7(6) . . ?
C24 C34 C35 120.0(6) . . ?
C24 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C21 120.1(6) . . ?
C34 C35 H35 120.0 . . ?
C21 C35 H35 120.0 . . ?
C76 C36 C8 121.6(6) . . ?
C76 C36 H36 119.2 . . ?
C8 C36 H36 119.2 . . ?
C56 C37 C51 118.6(6) . . ?
C56 C37 H37 120.7 . . ?
C51 C37 H37 120.7 . . ?
N4 C38 C7 123.8(6) . . ?
N4 C38 H38 118.1 . . ?
C7 C38 H38 118.1 . . ?
C32 C39 C73 119.2(6) . . ?
C32 C39 H39 120.4 . . ?
C73 C39 H39 120.4 . . ?
C63 C40 C70 121.3(7) . . ?
C63 C40 H40 119.4 . . ?
C70 C40 H40 119.4 . . ?
C81 C41 C15 121.4(6) . . ?
C81 C41 H41 119.3 . . ?
C15 C41 H41 119.3 . . ?
C56 C42 C29 119.7(6) . . ?
C56 C42 C50 120.8(6) . . ?
C29 C42 C50 119.5(5) . . ?
C55 C43 C65 117.5(5) . . ?
C55 C43 C54 124.7(6) . . ?
C65 C43 C54 117.7(6) . . ?
C80 C44 C13 121.4(6) . . ?
C80 C44 H44 119.3 . . ?
C13 C44 H44 119.3 . . ?
C52 C45 C14 119.0(6) . . ?
C52 C45 H45 120.5 . . ?
C14 C45 H45 120.5 . . ?
C67 C46 C53 119.5(6) . . ?
C67 C46 H46 120.3 . . ?
C53 C46 H46 120.3 . . ?
C6 C47 C48 121.7(6) . . ?
C6 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C15 119.4(5) . . ?
C47 C48 C74 120.5(6) . . ?
C15 C48 C74 120.1(6) . . ?
C70 C49 C30 116.5(6) . . ?
C70 C49 C18 124.2(6) . . ?
C30 C49 C18 119.2(6) . . ?
C17 C50 C42 120.7(6) . . ?
C17 C50 H50 119.6 . . ?
C42 C50 H50 119.6 . . ?
C57 C51 C37 121.7(6) . . ?
C57 C51 H51 119.2 . . ?
C37 C51 H51 119.2 . . ?
C45 C52 C60 121.3(6) . . ?
C45 C52 H52 119.4 . . ?
C60 C52 H52 119.4 . . ?
C55 C53 C46 120.7(6) . . ?
C55 C53 H53 119.7 . . ?
C46 C53 H53 119.7 . . ?
C12 C54 C31 120.7(5) . . ?
C12 C54 C43 120.6(5) . . ?
C31 C54 C43 118.6(5) . . ?
C53 C55 C43 121.9(6) . . ?
C53 C55 H55 119.0 . . ?
C43 C55 H55 119.0 . . ?
C37 C56 C42 121.7(6) . . ?
C37 C56 H56 119.1 . . ?
C42 C56 H56 119.1 . . ?
C51 C57 C29 120.8(6) . . ?
C51 C57 H57 119.6 . . ?
C29 C57 H57 119.6 . . ?
C20 C58 C30 121.6(6) . . ?
C20 C58 H58 119.2 . . ?
C30 C58 H58 119.2 . . ?
C61 C59 C2 122.2(6) . . ?
C61 C59 H59 118.9 . . ?
C2 C59 H59 118.9 . . ?
C52 C60 C22 119.8(5) . . ?
C52 C60 H60 120.1 . . ?
C22 C60 H60 120.1 . . ?
C59 C61 C13 120.9(6) . . ?
C59 C61 H61 119.5 . . ?
C13 C61 H61 119.5 . . ?
C72 C62 C71 119.4(6) . . ?
C72 C62 N2 125.4(5) . . ?
C71 C62 N2 115.1(5) . . ?
C40 C63 C79 119.5(6) . . ?
C40 C63 H63 120.2 . . ?
C79 C63 H63 120.2 . . ?
N2 C64 C19 127.5(6) . . ?
N2 C64 H64 116.2 . . ?
C19 C64 H64 116.2 . . ?
C27 C65 C43 119.6(5) . . ?
C27 C65 C67 121.6(6) . . ?
C43 C65 C67 118.8(6) . . ?
C23 C66 C68 120.7(6) . . ?
C23 C66 C76 119.0(6) . . ?
C68 C66 C76 120.3(6) . . ?
C46 C67 C65 121.7(6) . . ?
C46 C67 H67 119.2 . . ?
C65 C67 H67 119.2 . . ?
C75 C68 C66 120.4(6) . . ?
C75 C68 H68 119.8 . . ?
C66 C68 H68 119.8 . . ?
C78 C69 C23 121.9(6) . . ?
C78 C69 H69 119.1 . . ?
C23 C69 H69 119.1 . . ?
C40 C70 C49 121.4(7) . . ?
C40 C70 H70 119.3 . . ?
C49 C70 H70 119.3 . . ?
C32 C71 C62 118.0(6) . . ?
C32 C71 N1 124.9(5) . . ?
C62 C71 N1 116.9(5) . . ?
C73 C72 C62 121.6(6) . . ?
C73 C72 H72 119.2 . . ?
C62 C72 H72 119.2 . . ?
C72 C73 C39 119.5(6) . . ?
C72 C73 H73 120.3 . . ?
C39 C73 H73 120.3 . . ?
C82 C74 C48 120.1(6) . . ?
C82 C74 H74 120.0 . . ?
C48 C74 H74 120.0 . . ?
C68 C75 C78 119.2(6) . . ?
C68 C75 H75 120.4 . . ?
C78 C75 H75 120.4 . . ?
C36 C76 C66 121.5(6) . . ?
C36 C76 H76 119.3 . . ?
C66 C76 H76 119.3 . . ?
C83 C77 C33 121.7(6) . . ?
C83 C77 H77 119.1 . . ?
C33 C77 H77 119.1 . . ?
C69 C78 C75 121.3(6) . . ?
C69 C78 H78 119.3 . . ?
C75 C78 H78 119.3 . . ?
C63 C79 C30 121.3(6) . . ?
C63 C79 H79 119.3 . . ?
C30 C79 H79 119.3 . . ?
C44 C80 C83 119.3(6) . . ?
C44 C80 H80 120.3 . . ?
C83 C80 H80 120.3 . . ?
C82 C81 C41 120.5(6) . . ?
C82 C81 H81 119.8 . . ?
C41 C81 H81 119.8 . . ?
C74 C82 C81 120.6(6) . . ?
C74 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C77 C83 C80 121.1(7) . . ?
C77 C83 H83 119.4 . . ?
C80 C83 H83 119.4 . . ?
N3 C84 C11 125.3(6) . . ?
N3 C84 H84 117.3 . . ?
C11 C84 H84 117.3 . . ?

_refine_diff_density_max         2.386
_refine_diff_density_min         -2.940
_refine_diff_density_rms         0.193

####################################################################### 
# 
# 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_1295SYMYbAPy_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1500649'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C112 H72 N10 O14 Yb3), 2(C5 H7 N2), 11(C2 H3 N)'
_chemical_formula_sum            'C256 H191 N35 O28 Yb6'
_chemical_formula_weight         5243.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6388(8)
_cell_length_b                   25.3478(13)
_cell_length_c                   31.3489(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.535(3)
_cell_angle_gamma                90
_cell_volume                     10618.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4653
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.00

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1210
_exptl_transmission_factor_min   0.369
_exptl_transmission_factor_max   0.656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.267
_shelx_estimated_absorpt_T_min   0.4315
_shelx_estimated_absorpt_T_max   0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-APEXII
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5478
_diffrn_radiation_type           ?
_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            50591
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         65.526
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15182
_reflns_number_gt                9483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 PLAT027_ALERT_3_A _diffrn_reflns_theta_full value (too)
 Low ......      25.00 Degree

 Several crystal were tested, the best dataset was finally refined, 
 even though resolution was still low.
;

_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    ?
_computing_publication_material  ?
_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)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15182
_refine_ls_number_parameters     1458
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.024
_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
C1A C -0.0002(6) 0.5965(2) 0.6342(3) 0.047(4) Uani 1 1 d G . . . .
C2A C -0.0807(5) 0.5617(3) 0.6268(3) 0.056(4) Uani 1 1 d G . . . .
H2A H -0.1440 0.5734 0.6292 0.067 Uiso 1 1 calc R U . . .
C3A C -0.0666(6) 0.5096(3) 0.6156(3) 0.048(4) Uani 1 1 d G . . . .
H3A H -0.1205 0.4864 0.6106 0.057 Uiso 1 1 calc R U . . .
C4A C 0.0280(7) 0.4922(2) 0.6120(3) 0.051(4) Uani 1 1 d G . . . .
H4A H 0.0374 0.4573 0.6045 0.062 Uiso 1 1 calc R U . . .
C5A C 0.1085(5) 0.5269(3) 0.6195(3) 0.058(4) Uani 1 1 d G . . . .
H5AA H 0.1718 0.5152 0.6170 0.069 Uiso 1 1 calc R U . . .
N2A N 0.0944(5) 0.5790(3) 0.6306(2) 0.048(3) Uani 1 1 d G . . . .
H2AA H 0.1442 0.6005 0.6352 0.057 Uiso 1 1 calc R U . . .
Yb1 Yb 0.51327(4) 0.67755(2) 0.65695(2) 0.01293(16) Uani 1 1 d . . . . .
Yb2 Yb 0.78304(4) 0.69969(2) 0.71396(2) 0.01909(17) Uani 1 1 d . . . . .
Yb3 Yb 0.24693(4) 0.72427(2) 0.62340(2) 0.01791(17) Uani 1 1 d . . . . .
O1 O 0.3031(7) 0.8102(3) 0.6010(3) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.2695(7) 0.7504(3) 0.5509(3) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.3229(8) 0.8276(4) 0.5345(3) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.7568(6) 0.6593(3) 0.7806(3) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.7264(6) 0.7428(3) 0.7749(3) 0.045(2) Uani 1 1 d . . . . .
O6 O 0.7134(7) 0.7009(3) 0.8349(3) 0.050(2) Uani 1 1 d . . . . .
O7 O 0.1395(6) 0.6717(3) 0.5846(3) 0.034(2) Uani 1 1 d . . . . .
O8 O 0.2148(6) 0.6644(3) 0.6702(3) 0.038(2) Uani 1 1 d . . . . .
O9 O 0.4006(6) 0.7391(3) 0.6721(2) 0.031(2) Uani 1 1 d . . . . .
O10 O 0.3655(6) 0.6635(3) 0.6102(2) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.6599(6) 0.6372(3) 0.6870(2) 0.031(2) Uani 1 1 d . . . . .
O12 O 0.6268(6) 0.7416(3) 0.6807(2) 0.035(2) Uani 1 1 d . . . . .
O13 O 0.8874(6) 0.6334(3) 0.7180(3) 0.040(2) Uani 1 1 d . . . . .
O14 O 0.8121(6) 0.6973(3) 0.6480(3) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.2976(8) 0.7967(4) 0.5618(4) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.7299(9) 0.7012(4) 0.7972(4) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.0985(8) 0.7755(3) 0.5945(3) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.1778(7) 0.7699(3) 0.6777(3) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.5008(7) 0.6657(3) 0.7320(3) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.4532(7) 0.5907(3) 0.6742(3) 0.027(2) Uani 1 1 d . . . . .
N7 N 0.5701(7) 0.6286(3) 0.5990(3) 0.028(2) Uani 1 1 d . . . . .
N8 N 0.5288(7) 0.7303(4) 0.5942(3) 0.035(3) Uani 1 1 d . . . . .
N9 N 0.9279(8) 0.7235(4) 0.7683(3) 0.038(3) Uani 1 1 d . . . . .
N10 N 0.8552(8) 0.7848(4) 0.7013(3) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.0700(10) 0.6733(5) 0.5492(4) 0.036(3) Uani 1 1 d . . . . .
C7 C 0.0397(9) 0.6247(5) 0.5271(4) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.0667 0.5931 0.5391 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0268(10) 0.6242(5) 0.4896(4) 0.042(4) Uani 1 1 d . . . . .
H8 H -0.0454 0.5920 0.4761 0.051 Uiso 1 1 calc R U . . .
C9 C -0.0706(10) 0.6719(5) 0.4696(4) 0.043(4) Uani 1 1 d . . . . .
C10 C -0.1350(11) 0.6716(6) 0.4280(4) 0.053(4) Uani 1 1 d . . . . .
H10 H -0.1527 0.6397 0.4139 0.064 Uiso 1 1 calc R U . . .
C11 C -0.1711(11) 0.7176(5) 0.4086(5) 0.058(4) Uani 1 1 d . . . . .
H11 H -0.2144 0.7169 0.3816 0.070 Uiso 1 1 calc R U . . .
C12 C -0.1433(11) 0.7657(6) 0.4292(5) 0.060(4) Uani 1 1 d . . . . .
H12 H -0.1664 0.7968 0.4149 0.072 Uiso 1 1 calc R U . . .
C13 C -0.0829(10) 0.7686(5) 0.4699(4) 0.047(4) Uani 1 1 d . . . . .
H13 H -0.0677 0.8010 0.4836 0.057 Uiso 1 1 calc R U . . .
C14 C -0.0442(9) 0.7210(5) 0.4907(4) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.0249(9) 0.7209(4) 0.5324(4) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.0306(10) 0.7670(5) 0.5587(4) 0.038(3) Uani 1 1 d . . . . .
H16 H -0.0169 0.7932 0.5500 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0888(9) 0.8223(4) 0.6196(4) 0.028(3) Uani 1 1 d . . . . .
C18 C 0.0460(10) 0.8690(5) 0.6020(4) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.0192 0.8718 0.5724 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0441(10) 0.9118(5) 0.6299(5) 0.053(4) Uani 1 1 d . . . . .
H19A H 0.0160 0.9433 0.6181 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0827(10) 0.9094(5) 0.6748(4) 0.044(4) Uani 1 1 d . . . . .
H20A H 0.0790 0.9382 0.6927 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1261(10) 0.8629(5) 0.6913(4) 0.046(4) Uani 1 1 d . . . . .
H21A H 0.1537 0.8601 0.7209 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1291(9) 0.8192(4) 0.6634(4) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.1819(10) 0.7557(4) 0.7187(5) 0.042(4) Uani 1 1 d . . . . .
H23A H 0.1553 0.7790 0.7363 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2242(9) 0.7072(4) 0.7384(4) 0.036(3) Uani 1 1 d . . . . .
C25 C 0.2539(9) 0.7039(5) 0.7851(4) 0.035(3) Uani 1 1 d . . . . .
C26 C 0.2592(9) 0.7483(5) 0.8120(4) 0.042(3) Uani 1 1 d . . . . .
H26 H 0.2374 0.7805 0.7995 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2958(11) 0.7460(6) 0.8566(5) 0.057(4) Uani 1 1 d . . . . .
H27A H 0.2974 0.7759 0.8738 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3310(11) 0.6965(5) 0.8753(4) 0.055(4) Uani 1 1 d . . . . .
H28A H 0.3581 0.6942 0.9049 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3246(10) 0.6521(6) 0.8494(4) 0.051(4) Uani 1 1 d . . . . .
H29 H 0.3440 0.6196 0.8620 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2899(9) 0.6555(5) 0.8050(4) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.2835(9) 0.6112(5) 0.7782(5) 0.046(4) Uani 1 1 d . . . . .
H31 H 0.2993 0.5786 0.7913 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2553(9) 0.6128(4) 0.7335(4) 0.034(3) Uani 1 1 d . . . . .
H32A H 0.2511 0.5820 0.7170 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2326(9) 0.6630(4) 0.7129(4) 0.033(3) Uani 1 1 d . . . . .
C34 C 0.4186(9) 0.7729(4) 0.7056(4) 0.034(3) Uani 1 1 d . . . . .
C35 C 0.3852(9) 0.8252(4) 0.6962(5) 0.040(4) Uani 1 1 d . . . . .
H35A H 0.3571 0.8356 0.6680 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3959(9) 0.8612(5) 0.7312(4) 0.035(3) Uani 1 1 d . . . . .
H36A H 0.3729 0.8956 0.7255 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4393(9) 0.8479(5) 0.7739(4) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.4490(9) 0.8844(5) 0.8079(5) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.4256 0.9186 0.8020 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4925(11) 0.8707(5) 0.8502(5) 0.055(4) Uani 1 1 d . . . . .
H39A H 0.4981 0.8955 0.8724 0.066 Uiso 1 1 calc R U . . .
C40 C 0.5280(9) 0.8195(5) 0.8592(4) 0.041(4) Uani 1 1 d . . . . .
H40A H 0.5567 0.8100 0.8876 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5207(10) 0.7825(5) 0.8257(4) 0.039(3) Uani 1 1 d . . . . .
H41A H 0.5461 0.7487 0.8321 0.047 Uiso 1 1 calc R U . . .
C42 C 0.4762(9) 0.7950(4) 0.7829(4) 0.033(3) Uani 1 1 d . . . . .
C43 C 0.4628(8) 0.7574(4) 0.7478(4) 0.027(3) Uani 1 1 d . . . . .
C44 C 0.4813(8) 0.7024(4) 0.7586(4) 0.030(3) Uani 1 1 d . . . . .
H44A H 0.4792 0.6920 0.7869 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5120(9) 0.6132(4) 0.7483(4) 0.028(3) Uani 1 1 d . . . . .
C46 C 0.5494(8) 0.6004(4) 0.7918(4) 0.030(3) Uani 1 1 d . . . . .
H46 H 0.5726 0.6265 0.8121 0.036 Uiso 1 1 calc R U . . .
C47 C 0.5511(10) 0.5481(5) 0.8040(4) 0.040(4) Uani 1 1 d . . . . .
H47 H 0.5727 0.5393 0.8332 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5216(10) 0.5080(5) 0.7739(4) 0.041(4) Uani 1 1 d . . . . .
H48A H 0.5242 0.4730 0.7828 0.050 Uiso 1 1 calc R U . . .
C49 C 0.4882(9) 0.5206(4) 0.7305(4) 0.038(3) Uani 1 1 d . . . . .
H49A H 0.4695 0.4941 0.7100 0.045 Uiso 1 1 calc R U . . .
C50 C 0.4827(9) 0.5740(4) 0.7174(4) 0.029(3) Uani 1 1 d . . . . .
C51 C 0.3952(9) 0.5604(4) 0.6474(4) 0.033(3) Uani 1 1 d . . . . .
H51 H 0.3755 0.5292 0.6588 0.040 Uiso 1 1 calc R U . . .
C52 C 0.3569(9) 0.5693(4) 0.6012(4) 0.031(3) Uani 1 1 d . . . . .
C53 C 0.3258(9) 0.5249(4) 0.5720(4) 0.031(3) Uani 1 1 d . . . . .
C54 C 0.3449(9) 0.4721(4) 0.5856(4) 0.037(3) Uani 1 1 d . . . . .
H54 H 0.3812 0.4657 0.6136 0.045 Uiso 1 1 calc R U . . .
C55 C 0.3125(10) 0.4309(5) 0.5597(4) 0.044(4) Uani 1 1 d . . . . .
H55A H 0.3223 0.3966 0.5703 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2622(9) 0.4403(5) 0.5152(4) 0.044(4) Uani 1 1 d . . . . .
H56A H 0.2418 0.4120 0.4966 0.053 Uiso 1 1 calc R U . . .
C57 C 0.2448(9) 0.4912(5) 0.5004(4) 0.043(4) Uani 1 1 d . . . . .
H57 H 0.2113 0.4979 0.4721 0.052 Uiso 1 1 calc R U . . .
C58 C 0.2792(9) 0.5339(4) 0.5297(4) 0.034(3) Uani 1 1 d . . . . .
C59 C 0.2636(9) 0.5864(5) 0.5144(4) 0.040(3) Uani 1 1 d . . . . .
H59A H 0.2311 0.5922 0.4857 0.048 Uiso 1 1 calc R U . . .
C60 C 0.2951(8) 0.6289(4) 0.5405(4) 0.028(3) Uani 1 1 d . . . . .
H60A H 0.2860 0.6629 0.5292 0.033 Uiso 1 1 calc R U . . .
C61 C 0.3418(8) 0.6213(4) 0.5851(4) 0.025(3) Uani 1 1 d . . . . .
C62 C 0.6798(9) 0.5866(4) 0.6841(4) 0.031(3) Uani 1 1 d . . . . .
C63 C 0.7249(8) 0.5586(4) 0.7234(4) 0.030(3) Uani 1 1 d . . . . .
H63A H 0.7325 0.5759 0.7501 0.036 Uiso 1 1 calc R U . . .
C64 C 0.7561(9) 0.5082(4) 0.7224(4) 0.035(3) Uani 1 1 d . . . . .
H64A H 0.7848 0.4913 0.7482 0.042 Uiso 1 1 calc R U . . .
C65 C 0.7455(9) 0.4803(4) 0.6815(4) 0.032(3) Uani 1 1 d . . . . .
C66 C 0.7791(9) 0.4282(5) 0.6798(4) 0.039(3) Uani 1 1 d . . . . .
H66 H 0.8131 0.4127 0.7054 0.047 Uiso 1 1 calc R U . . .
C67 C 0.7643(10) 0.3992(5) 0.6424(4) 0.042(4) Uani 1 1 d . . . . .
H67 H 0.7908 0.3654 0.6418 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7082(9) 0.4221(4) 0.6054(4) 0.037(3) Uani 1 1 d . . . . .
H68A H 0.6939 0.4024 0.5799 0.044 Uiso 1 1 calc R U . . .
C69 C 0.6725(9) 0.4735(4) 0.6049(4) 0.033(3) Uani 1 1 d . . . . .
H69A H 0.6362 0.4877 0.5792 0.039 Uiso 1 1 calc R U . . .
C70 C 0.6911(8) 0.5040(4) 0.6430(4) 0.030(3) Uani 1 1 d . . . . .
C71 C 0.6619(9) 0.5598(4) 0.6452(4) 0.028(3) Uani 1 1 d . . . . .
C72 C 0.6265(9) 0.5851(4) 0.6039(4) 0.030(3) Uani 1 1 d . . . . .
H72A H 0.6439 0.5704 0.5793 0.036 Uiso 1 1 calc R U . . .
C73 C 0.5391(9) 0.6484(4) 0.5561(4) 0.027(3) Uani 1 1 d . . . . .
C74 C 0.5272(9) 0.6200(5) 0.5188(4) 0.038(3) Uani 1 1 d . . . . .
H74 H 0.5430 0.5843 0.5203 0.045 Uiso 1 1 calc R U . . .
C75 C 0.4921(10) 0.6429(5) 0.4778(4) 0.044(4) Uani 1 1 d . . . . .
H75 H 0.4853 0.6225 0.4527 0.053 Uiso 1 1 calc R U . . .
C76 C 0.4673(10) 0.6961(5) 0.4750(4) 0.041(3) Uani 1 1 d . . . . .
H76 H 0.4446 0.7121 0.4482 0.050 Uiso 1 1 calc R U . . .
C77 C 0.4772(9) 0.7241(5) 0.5125(4) 0.036(3) Uani 1 1 d . . . . .
H77 H 0.4573 0.7592 0.5107 0.044 Uiso 1 1 calc R U . . .
C78 C 0.5154(9) 0.7033(4) 0.5535(4) 0.030(3) Uani 1 1 d . . . . .
C79 C 0.5555(9) 0.7792(4) 0.5951(4) 0.031(3) Uani 1 1 d . . . . .
H79 H 0.5616 0.7938 0.5685 0.037 Uiso 1 1 calc R U . . .
C80 C 0.5764(8) 0.8127(4) 0.6309(4) 0.027(3) Uani 1 1 d . . . . .
C81 C 0.5734(8) 0.8699(4) 0.6241(4) 0.031(3) Uani 1 1 d . . . . .
C82 C 0.5355(9) 0.8941(4) 0.5839(4) 0.039(3) Uani 1 1 d . . . . .
H82 H 0.5088 0.8730 0.5602 0.047 Uiso 1 1 calc R U . . .
C83 C 0.5363(11) 0.9471(5) 0.5785(5) 0.052(4) Uani 1 1 d . . . . .
H83 H 0.5078 0.9614 0.5516 0.062 Uiso 1 1 calc R U . . .
C84 C 0.5787(10) 0.9804(5) 0.6122(5) 0.050(4) Uani 1 1 d . . . . .
H84 H 0.5838 1.0164 0.6073 0.060 Uiso 1 1 calc R U . . .
C85 C 0.6128(10) 0.9597(4) 0.6525(5) 0.044(4) Uani 1 1 d . . . . .
H85A H 0.6375 0.9821 0.6757 0.053 Uiso 1 1 calc R U . . .
C86 C 0.6108(9) 0.9041(5) 0.6596(5) 0.040(3) Uani 1 1 d . . . . .
C87 C 0.6450(10) 0.8811(5) 0.7019(5) 0.044(4) Uani 1 1 d . . . . .
H87 H 0.6662 0.9031 0.7256 0.053 Uiso 1 1 calc R U . . .
C88 C 0.6470(9) 0.8293(4) 0.7078(4) 0.033(3) Uani 1 1 d . . . . .
H88 H 0.6701 0.8158 0.7356 0.040 Uiso 1 1 calc R U . . .
C89 C 0.6145(9) 0.7939(4) 0.6725(4) 0.029(3) Uani 1 1 d . . . . .
C90 C 0.9519(9) 0.6107(5) 0.7502(4) 0.034(3) Uani 1 1 d . . . . .
C91 C 0.9823(9) 0.5578(4) 0.7423(5) 0.046(4) Uani 1 1 d . . . . .
H91A H 0.9572 0.5421 0.7155 0.055 Uiso 1 1 calc R U . . .
C92 C 1.0475(10) 0.5301(5) 0.7734(5) 0.046(4) Uani 1 1 d . . . . .
H92 H 1.0689 0.4969 0.7667 0.055 Uiso 1 1 calc R U . . .
C93 C 1.0825(10) 0.5514(5) 0.8153(5) 0.049(4) Uani 1 1 d . . . . .
C94 C 1.1458(11) 0.5236(5) 0.8470(5) 0.059(4) Uani 1 1 d . . . . .
H94 H 1.1673 0.4902 0.8407 0.071 Uiso 1 1 calc R U . . .
C95 C 1.1777(12) 0.5441(6) 0.8877(5) 0.069(5) Uani 1 1 d . . . . .
H95 H 1.2173 0.5238 0.9092 0.082 Uiso 1 1 calc R U . . .
C96 C 1.1511(12) 0.5962(5) 0.8974(5) 0.067(5) Uani 1 1 d . . . . .
H96A H 1.1741 0.6103 0.9250 0.081 Uiso 1 1 calc R U . . .
C97 C 1.0905(10) 0.6257(6) 0.8655(5) 0.055(4) Uani 1 1 d . . . . .
H97A H 1.0702 0.6593 0.8719 0.066 Uiso 1 1 calc R U . . .
C98 C 1.0596(10) 0.6049(5) 0.8233(5) 0.052(4) Uani 1 1 d . . . . .
C99 C 0.9967(9) 0.6359(5) 0.7890(4) 0.041(3) Uani 1 1 d . . . . .
C100 C 0.9912(10) 0.6917(5) 0.7924(5) 0.045(4) Uani 1 1 d . . . . .
H100 H 1.0383 0.7074 0.8142 0.054 Uiso 1 1 calc R U . . .
C101 C 0.9403(11) 0.7792(5) 0.7758(5) 0.047(4) Uani 1 1 d . . . . .
C102 C 0.9829(9) 0.8024(5) 0.8152(4) 0.040(3) Uani 1 1 d . . . . .
H102 H 1.0060 0.7809 0.8391 0.049 Uiso 1 1 calc R U . . .
C103 C 0.9921(10) 0.8560(5) 0.8199(5) 0.045(4) Uani 1 1 d . . . . .
H103 H 1.0217 0.8706 0.8465 0.054 Uiso 1 1 calc R U . . .
C104 C 0.9562(10) 0.8885(5) 0.7837(5) 0.052(4) Uani 1 1 d . . . . .
H10A H 0.9629 0.9250 0.7864 0.062 Uiso 1 1 calc R U . . .
C105 C 0.9101(9) 0.8664(4) 0.7434(4) 0.040(3) Uani 1 1 d . . . . .
H105 H 0.8847 0.8880 0.7198 0.048 Uiso 1 1 calc R U . . .
C106 C 0.9030(10) 0.8115(5) 0.7395(5) 0.045(4) Uani 1 1 d . . . . .
C107 C 0.8552(9) 0.8067(4) 0.6635(4) 0.034(3) Uani 1 1 d . . . . .
H107 H 0.8860 0.8395 0.6640 0.040 Uiso 1 1 calc R U . . .
C108 C 0.8133(10) 0.7859(5) 0.6216(4) 0.039(3) Uani 1 1 d . . . . .
C109 C 0.7883(7) 0.8211(3) 0.5838(2) 0.046(4) Uani 1 1 d G . . . .
C110 C 0.7968(7) 0.8755(3) 0.5888(3) 0.049(4) Uani 1 1 d G . . . .
H110 H 0.8164 0.8900 0.6165 0.058 Uiso 1 1 calc R U . . .
C111 C 0.7759(7) 0.9082(3) 0.5526(3) 0.067(5) Uani 1 1 d G . . . .
H111 H 0.7816 0.9446 0.5559 0.080 Uiso 1 1 calc R U . . .
C112 C 0.7466(7) 0.8865(4) 0.5112(3) 0.067(5) Uani 1 1 d G . . . .
H112 H 0.7327 0.9084 0.4870 0.081 Uiso 1 1 calc R U . . .
C113 C 0.7381(8) 0.8321(4) 0.5062(2) 0.066(5) Uani 1 1 d G . . . .
H113 H 0.7185 0.8176 0.4785 0.079 Uiso 1 1 calc R U . . .
C114 C 0.7589(7) 0.7994(3) 0.5425(3) 0.050(4) Uani 1 1 d G . . . .
C115 C 0.7531(10) 0.7424(5) 0.5365(4) 0.047(4) Uani 1 1 d . . . . .
H11A H 0.7369 0.7283 0.5086 0.056 Uiso 1 1 calc R U . . .
C116 C 0.7713(9) 0.7093(5) 0.5718(4) 0.044(4) Uani 1 1 d . . . . .
H11C H 0.7672 0.6730 0.5678 0.053 Uiso 1 1 calc R U . . .
C117 C 0.7971(9) 0.7309(5) 0.6158(4) 0.037(3) Uani 1 1 d . . . . .
N6S N 1.0465(19) 0.8870(8) 0.4934(7) 0.061(7) Uani 0.5 1 d D U P A -1
C11S C 1.034(3) 0.9313(10) 0.4846(11) 0.102(11) Uani 0.5 1 d D U P A -1
C12S C 0.995(3) 0.9836(9) 0.4629(10) 0.111(11) Uani 0.5 1 d D U P A -1
H12A H 1.0324 1.0124 0.4777 0.166 Uiso 0.5 1 calc R U P A -1
H12B H 1.0013 0.9833 0.4330 0.166 Uiso 0.5 1 calc R U P A -1
H12C H 0.9254 0.9876 0.4643 0.166 Uiso 0.5 1 calc R U P A -1
C1S C 0.2612(11) 0.4286(5) 0.6903(4) 0.051(4) Uani 1 1 d D U . . .
C2S C 0.2748(11) 0.3703(4) 0.6803(5) 0.062(4) Uani 1 1 d D U . . .
H2SA H 0.2221 0.3501 0.6886 0.094 Uiso 1 1 calc R U . . .
H2SB H 0.3382 0.3583 0.6963 0.094 Uiso 1 1 calc R U . . .
H2SC H 0.2725 0.3660 0.6497 0.094 Uiso 1 1 calc R U . . .
N1A N -0.0053(8) 0.6473(4) 0.6448(4) 0.056(3) Uani 1 1 d . . . . .
H1AA H -0.0616 0.6608 0.6474 0.067 Uiso 1 1 calc R U . . .
H1AB H 0.0477 0.6665 0.6489 0.067 Uiso 1 1 calc R U . . .
N1S N 0.2532(10) 0.4721(4) 0.6983(4) 0.066(4) Uani 1 1 d D U . . .
N2S N 0.8541(12) 0.3306(5) 0.5722(5) 0.092(5) Uani 1 1 d D U . . .
C3S C 0.8458(13) 0.2866(6) 0.5622(5) 0.068(4) Uani 1 1 d D U . . .
N3S N 0.818(10) 0.872(3) 0.395(2) 1.9(2) Uani 1 1 d D U . . .
C4S C 0.8347(13) 0.2301(5) 0.5488(5) 0.086(5) Uani 1 1 d D U . . .
H4SA H 0.7922 0.2276 0.5205 0.130 Uiso 1 1 calc R U . . .
H4SB H 0.8055 0.2107 0.5694 0.130 Uiso 1 1 calc R U . . .
H4SC H 0.8993 0.2157 0.5478 0.130 Uiso 1 1 calc R U . . .
C8S C 0.296(3) 0.5360(14) 0.0079(9) 0.293(17) Uani 1 1 d D U . . .
H8SA H 0.2561 0.5105 -0.0105 0.440 Uiso 1 1 calc R U . . .
H8SB H 0.3657 0.5283 0.0096 0.440 Uiso 1 1 calc R U . . .
H8SC H 0.2813 0.5706 -0.0040 0.440 Uiso 1 1 calc R U . . .
N4S N 0.287(2) 0.5425(14) 0.0939(9) 0.281(15) Uani 1 1 d D U . . .
C7S C 0.271(3) 0.533(2) 0.0558(11) 0.315(17) Uani 1 1 d D U . . .
C6S C 0.8358(15) 0.9538(9) 0.3448(7) 0.141(8) Uani 1 1 d D U . . .
H6SA H 0.8324 0.9358 0.3176 0.212 Uiso 1 1 calc R U . . .
H6SB H 0.8924 0.9771 0.3499 0.212 Uiso 1 1 calc R U . . .
H6SC H 0.7756 0.9738 0.3438 0.212 Uiso 1 1 calc R U . . .
C10S C 0.4750(19) 0.6084(10) 0.9635(7) 0.175(10) Uani 1 1 d D U . . .
H10C H 0.4181 0.6305 0.9529 0.263 Uiso 1 1 calc R U . . .
H10D H 0.5125 0.6227 0.9901 0.263 Uiso 1 1 calc R U . . .
H10E H 0.4525 0.5735 0.9686 0.263 Uiso 1 1 calc R U . . .
N5S N 0.589(3) 0.6185(16) 0.9030(10) 0.326(19) Uani 1 1 d D U . . .
C5S C 0.8470(19) 0.9126(10) 0.3824(8) 0.166(9) Uani 1 1 d D U . . .
C9S C 0.542(2) 0.6059(13) 0.9293(10) 0.204(11) Uani 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
C1A N1A 1.335(11) . ?
C1A C2A 1.3900 . ?
C1A N2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A N2A 1.3900 . ?
Yb1 O12 2.265(8) . ?
Yb1 O10 2.270(8) . ?
Yb1 O11 2.276(7) . ?
Yb1 O9 2.305(7) . ?
Yb1 N5 2.411(9) . ?
Yb1 N8 2.422(10) . ?
Yb1 N6 2.448(9) . ?
Yb1 N7 2.450(9) . ?
Yb1 Yb3 3.7651(8) . ?
Yb1 Yb2 3.7969(8) . ?
Yb2 O14 2.181(9) . ?
Yb2 O13 2.189(8) . ?
Yb2 O11 2.339(7) . ?
Yb2 N9 2.413(10) . ?
Yb2 O4 2.417(9) . ?
Yb2 O12 2.422(8) . ?
Yb2 N10 2.437(10) . ?
Yb2 O5 2.455(9) . ?
Yb2 N2 2.843(12) . ?
Yb3 O7 2.164(8) . ?
Yb3 O8 2.214(8) . ?
Yb3 O10 2.329(7) . ?
Yb3 O9 2.363(8) . ?
Yb3 N4 2.401(9) . ?
Yb3 N3 2.423(10) . ?
Yb3 O2 2.444(9) . ?
Yb3 O1 2.457(8) . ?
Yb3 N1 2.848(11) . ?
O1 N1 1.262(12) . ?
O2 N1 1.260(12) . ?
O3 N1 1.260(12) . ?
O4 N2 1.268(12) . ?
O5 N2 1.259(12) . ?
O6 N2 1.249(12) . ?
O7 C6 1.309(13) . ?
O8 C33 1.314(13) . ?
O9 C34 1.340(13) . ?
O10 C61 1.331(12) . ?
O11 C62 1.318(12) . ?
O12 C89 1.353(12) . ?
O13 C90 1.331(13) . ?
O14 C117 1.308(14) . ?
N3 C16 1.322(14) . ?
N3 C17 1.443(14) . ?
N4 C23 1.325(14) . ?
N4 C22 1.445(14) . ?
N5 C44 1.312(13) . ?
N5 C45 1.423(13) . ?
N6 C51 1.286(13) . ?
N6 C50 1.400(13) . ?
N7 C72 1.334(13) . ?
N7 C73 1.418(13) . ?
N8 C79 1.290(13) . ?
N8 C78 1.428(14) . ?
N9 C100 1.305(15) . ?
N9 C101 1.437(15) . ?
N10 C107 1.309(14) . ?
N10 C106 1.415(15) . ?
C6 C15 1.409(16) . ?
C6 C7 1.432(16) . ?
C7 C8 1.333(16) . ?
C8 C9 1.437(17) . ?
C9 C10 1.418(17) . ?
C9 C14 1.421(16) . ?
C10 C11 1.361(17) . ?
C11 C12 1.395(18) . ?
C12 C13 1.377(17) . ?
C13 C14 1.422(16) . ?
C14 C15 1.450(16) . ?
C15 C16 1.424(16) . ?
C17 C22 1.376(16) . ?
C17 C18 1.385(15) . ?
C18 C19 1.396(16) . ?
C19 C20 1.403(17) . ?
C20 C21 1.372(16) . ?
C21 C22 1.417(16) . ?
C23 C24 1.444(16) . ?
C24 C33 1.392(16) . ?
C24 C25 1.443(16) . ?
C25 C26 1.397(16) . ?
C25 C30 1.420(16) . ?
C26 C27 1.389(17) . ?
C27 C28 1.425(18) . ?
C28 C29 1.380(17) . ?
C29 C30 1.379(16) . ?
C30 C31 1.394(16) . ?
C31 C32 1.379(16) . ?
C32 C33 1.432(15) . ?
C34 C43 1.398(16) . ?
C34 C35 1.413(15) . ?
C35 C36 1.412(16) . ?
C36 C37 1.392(16) . ?
C37 C38 1.399(16) . ?
C37 C42 1.439(16) . ?
C38 C39 1.383(17) . ?
C39 C40 1.395(17) . ?
C40 C41 1.396(15) . ?
C41 C42 1.395(16) . ?
C42 C43 1.440(15) . ?
C43 C44 1.446(15) . ?
C45 C50 1.391(15) . ?
C45 C46 1.394(15) . ?
C46 C47 1.378(15) . ?
C47 C48 1.390(15) . ?
C48 C49 1.384(15) . ?
C49 C50 1.410(15) . ?
C51 C52 1.454(15) . ?
C52 C61 1.412(15) . ?
C52 C53 1.462(15) . ?
C53 C58 1.370(15) . ?
C53 C54 1.412(15) . ?
C54 C55 1.345(15) . ?
C55 C56 1.446(17) . ?
C56 C57 1.376(16) . ?
C57 C58 1.434(15) . ?
C58 C59 1.418(16) . ?
C59 C60 1.370(15) . ?
C60 C61 1.427(15) . ?
C62 C71 1.375(15) . ?
C62 C63 1.448(15) . ?
C63 C64 1.349(15) . ?
C64 C65 1.446(15) . ?
C65 C66 1.402(15) . ?
C65 C70 1.418(15) . ?
C66 C67 1.365(16) . ?
C67 C68 1.384(16) . ?
C68 C69 1.389(15) . ?
C69 C70 1.404(15) . ?
C70 C71 1.474(15) . ?
C71 C72 1.441(15) . ?
C73 C74 1.357(15) . ?
C73 C78 1.427(15) . ?
C74 C75 1.402(16) . ?
C75 C76 1.390(16) . ?
C76 C77 1.355(16) . ?
C77 C78 1.391(15) . ?
C79 C80 1.391(15) . ?
C80 C89 1.386(15) . ?
C80 C81 1.465(15) . ?
C81 C82 1.403(15) . ?
C81 C86 1.422(16) . ?
C82 C83 1.353(16) . ?
C83 C84 1.385(17) . ?
C84 C85 1.361(16) . ?
C85 C86 1.429(16) . ?
C86 C87 1.438(17) . ?
C87 C88 1.326(15) . ?
C88 C89 1.426(15) . ?
C90 C99 1.401(16) . ?
C90 C91 1.439(15) . ?
C91 C92 1.373(17) . ?
C92 C93 1.412(18) . ?
C93 C94 1.375(17) . ?
C93 C98 1.425(18) . ?
C94 C95 1.365(18) . ?
C95 C96 1.418(19) . ?
C96 C97 1.382(17) . ?
C97 C98 1.407(18) . ?
C98 C99 1.463(16) . ?
C99 C100 1.421(16) . ?
C101 C102 1.385(17) . ?
C101 C106 1.411(17) . ?
C102 C103 1.370(16) . ?
C103 C104 1.409(17) . ?
C104 C105 1.409(17) . ?
C105 C106 1.401(15) . ?
C107 C108 1.423(16) . ?
C108 C117 1.418(16) . ?
C108 C109 1.469(13) . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.458(14) . ?
C115 C116 1.371(16) . ?
C116 C117 1.459(17) . ?
N6S C11S 1.162(16) . ?
C11S C12S 1.538(17) . ?
C1S N1S 1.140(12) . ?
C1S C2S 1.530(12) . ?
N2S C3S 1.159(13) . ?
C3S C4S 1.491(13) . ?
N3S C5S 1.197(18) . ?
C8S C7S 1.608(19) . ?
N4S C7S 1.192(18) . ?
C6S C5S 1.558(16) . ?
C10S C9S 1.543(17) . ?
N5S C9S 1.186(17) . ?

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
N1A C1A C2A 125.0(7) . . ?
N1A C1A N2A 115.0(7) . . ?
C2A C1A N2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A N2A 120.0 . . ?
C5A N2A C1A 120.0 . . ?
O12 Yb1 O10 141.7(3) . . ?
O12 Yb1 O11 72.5(3) . . ?
O10 Yb1 O11 142.2(3) . . ?
O12 Yb1 O9 83.5(3) . . ?
O10 Yb1 O9 72.3(3) . . ?
O11 Yb1 O9 141.8(3) . . ?
O12 Yb1 N5 86.9(3) . . ?
O10 Yb1 N5 112.6(3) . . ?
O11 Yb1 N5 76.6(3) . . ?
O9 Yb1 N5 72.7(3) . . ?
O12 Yb1 N8 72.9(3) . . ?
O10 Yb1 N8 76.9(3) . . ?
O11 Yb1 N8 111.8(3) . . ?
O9 Yb1 N8 87.9(3) . . ?
N5 Yb1 N8 153.6(3) . . ?
O12 Yb1 N6 144.1(3) . . ?
O10 Yb1 N6 73.1(3) . . ?
O11 Yb1 N6 79.1(3) . . ?
O9 Yb1 N6 107.3(3) . . ?
N5 Yb1 N6 65.2(3) . . ?
N8 Yb1 N6 139.8(3) . . ?
O12 Yb1 N7 108.1(3) . . ?
O10 Yb1 N7 79.3(3) . . ?
O11 Yb1 N7 72.4(3) . . ?
O9 Yb1 N7 144.9(3) . . ?
N5 Yb1 N7 139.0(3) . . ?
N8 Yb1 N7 65.6(3) . . ?
N6 Yb1 N7 82.9(3) . . ?
O12 Yb1 Yb3 115.11(19) . . ?
O10 Yb1 Yb3 35.57(18) . . ?
O11 Yb1 Yb3 167.41(18) . . ?
O9 Yb1 Yb3 36.75(19) . . ?
N5 Yb1 Yb3 93.4(2) . . ?
N8 Yb1 Yb3 80.5(2) . . ?
N6 Yb1 Yb3 89.9(2) . . ?
N7 Yb1 Yb3 112.5(2) . . ?
O12 Yb1 Yb2 37.31(19) . . ?
O10 Yb1 Yb2 168.10(19) . . ?
O11 Yb1 Yb2 35.18(18) . . ?
O9 Yb1 Yb2 115.24(19) . . ?
N5 Yb1 Yb2 79.1(2) . . ?
N8 Yb1 Yb2 93.8(2) . . ?
N6 Yb1 Yb2 111.4(2) . . ?
N7 Yb1 Yb2 90.2(2) . . ?
Yb3 Yb1 Yb2 151.040(18) . . ?
O14 Yb2 O13 78.1(3) . . ?
O14 Yb2 O11 83.8(3) . . ?
O13 Yb2 O11 85.0(3) . . ?
O14 Yb2 N9 113.5(3) . . ?
O13 Yb2 N9 73.7(3) . . ?
O11 Yb2 N9 148.3(3) . . ?
O14 Yb2 O4 153.3(3) . . ?
O13 Yb2 O4 80.3(3) . . ?
O11 Yb2 O4 78.8(3) . . ?
N9 Yb2 O4 74.8(3) . . ?
O14 Yb2 O12 85.2(3) . . ?
O13 Yb2 O12 150.2(3) . . ?
O11 Yb2 O12 68.6(3) . . ?
N9 Yb2 O12 136.0(3) . . ?
O4 Yb2 O12 106.7(3) . . ?
O14 Yb2 N10 73.4(3) . . ?
O13 Yb2 N10 114.2(3) . . ?
O11 Yb2 N10 145.5(3) . . ?
N9 Yb2 N10 66.0(3) . . ?
O4 Yb2 N10 130.6(3) . . ?
O12 Yb2 N10 83.7(3) . . ?
O14 Yb2 O5 153.5(3) . . ?
O13 Yb2 O5 126.8(3) . . ?
O11 Yb2 O5 105.5(3) . . ?
N9 Yb2 O5 71.3(3) . . ?
O4 Yb2 O5 52.5(3) . . ?
O12 Yb2 O5 75.7(3) . . ?
N10 Yb2 O5 86.2(3) . . ?
O14 Yb2 N2 175.7(3) . . ?
O13 Yb2 N2 103.9(3) . . ?
O11 Yb2 N2 92.5(3) . . ?
N9 Yb2 N2 70.8(3) . . ?
O4 Yb2 N2 26.3(3) . . ?
O12 Yb2 N2 91.4(3) . . ?
N10 Yb2 N2 108.8(3) . . ?
O5 Yb2 N2 26.2(3) . . ?
O14 Yb2 Yb1 83.8(2) . . ?
O13 Yb2 Yb1 118.1(2) . . ?
O11 Yb2 Yb1 34.10(17) . . ?
N9 Yb2 Yb1 161.6(2) . . ?
O4 Yb2 Yb1 92.7(2) . . ?
O12 Yb2 Yb1 34.53(17) . . ?
N10 Yb2 Yb1 116.0(3) . . ?
O5 Yb2 Yb1 90.3(2) . . ?
N2 Yb2 Yb1 91.9(2) . . ?
O7 Yb3 O8 75.5(3) . . ?
O7 Yb3 O10 84.8(3) . . ?
O8 Yb3 O10 84.3(3) . . ?
O7 Yb3 O9 150.9(3) . . ?
O8 Yb3 O9 87.0(3) . . ?
O10 Yb3 O9 70.2(3) . . ?
O7 Yb3 N4 112.1(3) . . ?
O8 Yb3 N4 72.7(3) . . ?
O10 Yb3 N4 146.0(3) . . ?
O9 Yb3 N4 83.6(3) . . ?
O7 Yb3 N3 72.5(3) . . ?
O8 Yb3 N3 110.7(3) . . ?
O10 Yb3 N3 147.8(3) . . ?
O9 Yb3 N3 136.3(3) . . ?
N4 Yb3 N3 65.8(3) . . ?
O7 Yb3 O2 80.9(3) . . ?
O8 Yb3 O2 151.6(3) . . ?
O10 Yb3 O2 78.0(3) . . ?
O9 Yb3 O2 107.3(3) . . ?
N4 Yb3 O2 132.0(3) . . ?
N3 Yb3 O2 76.0(3) . . ?
O7 Yb3 O1 126.8(3) . . ?
O8 Yb3 O1 155.7(3) . . ?
O10 Yb3 O1 105.5(3) . . ?
O9 Yb3 O1 75.9(3) . . ?
N4 Yb3 O1 88.0(3) . . ?
N3 Yb3 O1 72.8(3) . . ?
O2 Yb3 O1 52.4(3) . . ?
O7 Yb3 N1 104.2(3) . . ?
O8 Yb3 N1 176.3(3) . . ?
O10 Yb3 N1 92.0(3) . . ?
O9 Yb3 N1 91.8(3) . . ?
N4 Yb3 N1 110.7(3) . . ?
N3 Yb3 N1 72.5(3) . . ?
O2 Yb3 N1 26.2(3) . . ?
O1 Yb3 N1 26.2(3) . . ?
O7 Yb3 Yb1 118.0(2) . . ?
O8 Yb3 Yb1 84.7(2) . . ?
O10 Yb3 Yb1 34.53(18) . . ?
O9 Yb3 Yb1 35.72(18) . . ?
N4 Yb3 Yb1 116.5(2) . . ?
N3 Yb3 Yb1 163.8(2) . . ?
O2 Yb3 Yb1 92.9(2) . . ?
O1 Yb3 Yb1 91.1(2) . . ?
N1 Yb3 Yb1 92.3(2) . . ?
N1 O1 Yb3 94.4(7) . . ?
N1 O2 Yb3 95.1(7) . . ?
N2 O4 Yb2 96.0(7) . . ?
N2 O5 Yb2 94.4(7) . . ?
C6 O7 Yb3 138.8(7) . . ?
C33 O8 Yb3 132.3(7) . . ?
C34 O9 Yb1 124.7(7) . . ?
C34 O9 Yb3 127.5(7) . . ?
Yb1 O9 Yb3 107.5(3) . . ?
C61 O10 Yb1 126.0(7) . . ?
C61 O10 Yb3 122.8(7) . . ?
Yb1 O10 Yb3 109.9(3) . . ?
C62 O11 Yb1 125.7(7) . . ?
C62 O11 Yb2 122.8(7) . . ?
Yb1 O11 Yb2 110.7(3) . . ?
C89 O12 Yb1 126.0(7) . . ?
C89 O12 Yb2 125.2(7) . . ?
Yb1 O12 Yb2 108.2(3) . . ?
C90 O13 Yb2 134.4(7) . . ?
C117 O14 Yb2 133.1(8) . . ?
O3 N1 O2 120.3(11) . . ?
O3 N1 O1 121.5(10) . . ?
O2 N1 O1 118.1(11) . . ?
O3 N1 Yb3 177.8(8) . . ?
O2 N1 Yb3 58.8(6) . . ?
O1 N1 Yb3 59.3(6) . . ?
O6 N2 O5 122.5(11) . . ?
O6 N2 O4 120.3(11) . . ?
O5 N2 O4 117.1(11) . . ?
O6 N2 Yb2 175.5(9) . . ?
O5 N2 Yb2 59.4(6) . . ?
O4 N2 Yb2 57.7(6) . . ?
C16 N3 C17 118.1(10) . . ?
C16 N3 Yb3 128.4(8) . . ?
C17 N3 Yb3 113.4(7) . . ?
C23 N4 C22 117.6(10) . . ?
C23 N4 Yb3 127.7(8) . . ?
C22 N4 Yb3 114.7(8) . . ?
C44 N5 C45 116.9(10) . . ?
C44 N5 Yb1 126.6(7) . . ?
C45 N5 Yb1 116.4(7) . . ?
C51 N6 C50 118.3(10) . . ?
C51 N6 Yb1 125.5(8) . . ?
C50 N6 Yb1 116.2(7) . . ?
C72 N7 C73 117.2(10) . . ?
C72 N7 Yb1 126.4(8) . . ?
C73 N7 Yb1 116.4(7) . . ?
C79 N8 C78 117.7(10) . . ?
C79 N8 Yb1 125.7(8) . . ?
C78 N8 Yb1 116.3(7) . . ?
C100 N9 C101 118.1(11) . . ?
C100 N9 Yb2 127.4(8) . . ?
C101 N9 Yb2 114.4(8) . . ?
C107 N10 C106 118.8(11) . . ?
C107 N10 Yb2 126.6(8) . . ?
C106 N10 Yb2 114.6(8) . . ?
O7 C6 C15 122.1(11) . . ?
O7 C6 C7 118.3(11) . . ?
C15 C6 C7 119.6(11) . . ?
C8 C7 C6 121.0(12) . . ?
C7 C8 C9 121.8(12) . . ?
C10 C9 C14 119.0(12) . . ?
C10 C9 C8 121.6(12) . . ?
C14 C9 C8 119.3(12) . . ?
C11 C10 C9 120.6(13) . . ?
C10 C11 C12 120.0(13) . . ?
C13 C12 C11 122.1(14) . . ?
C12 C13 C14 118.6(13) . . ?
C9 C14 C13 119.5(12) . . ?
C9 C14 C15 118.5(11) . . ?
C13 C14 C15 121.9(11) . . ?
C6 C15 C16 121.2(12) . . ?
C6 C15 C14 119.6(11) . . ?
C16 C15 C14 118.2(11) . . ?
N3 C16 C15 125.0(12) . . ?
C22 C17 C18 119.8(11) . . ?
C22 C17 N3 115.9(10) . . ?
C18 C17 N3 124.3(11) . . ?
C17 C18 C19 118.3(12) . . ?
C18 C19 C20 123.0(13) . . ?
C21 C20 C19 117.5(12) . . ?
C20 C21 C22 120.1(12) . . ?
C17 C22 C21 121.1(11) . . ?
C17 C22 N4 115.2(10) . . ?
C21 C22 N4 123.6(11) . . ?
N4 C23 C24 125.5(12) . . ?
C33 C24 C25 119.9(11) . . ?
C33 C24 C23 120.8(12) . . ?
C25 C24 C23 119.3(11) . . ?
C26 C25 C30 117.4(11) . . ?
C26 C25 C24 122.4(11) . . ?
C30 C25 C24 119.8(11) . . ?
C27 C26 C25 122.5(13) . . ?
C26 C27 C28 118.3(13) . . ?
C29 C28 C27 120.0(13) . . ?
C30 C29 C28 120.8(13) . . ?
C29 C30 C31 121.8(12) . . ?
C29 C30 C25 121.0(12) . . ?
C31 C30 C25 117.2(11) . . ?
C32 C31 C30 124.1(12) . . ?
C31 C32 C33 118.3(11) . . ?
O8 C33 C24 122.9(11) . . ?
O8 C33 C32 117.5(11) . . ?
C24 C33 C32 119.5(11) . . ?
O9 C34 C43 122.6(10) . . ?
O9 C34 C35 115.9(11) . . ?
C43 C34 C35 121.4(11) . . ?
C36 C35 C34 117.8(12) . . ?
C37 C36 C35 123.1(11) . . ?
C36 C37 C38 121.9(12) . . ?
C36 C37 C42 118.8(11) . . ?
C38 C37 C42 119.3(12) . . ?
C39 C38 C37 121.4(12) . . ?
C38 C39 C40 119.6(12) . . ?
C39 C40 C41 120.2(13) . . ?
C42 C41 C40 121.4(12) . . ?
C41 C42 C37 118.1(11) . . ?
C41 C42 C43 123.2(11) . . ?
C37 C42 C43 118.7(11) . . ?
C34 C43 C42 120.2(10) . . ?
C34 C43 C44 121.0(10) . . ?
C42 C43 C44 118.1(11) . . ?
N5 C44 C43 125.6(11) . . ?
C50 C45 C46 120.7(10) . . ?
C50 C45 N5 115.0(10) . . ?
C46 C45 N5 124.3(10) . . ?
C47 C46 C45 118.6(11) . . ?
C46 C47 C48 121.8(11) . . ?
C49 C48 C47 119.6(11) . . ?
C48 C49 C50 119.6(11) . . ?
C45 C50 N6 116.4(10) . . ?
C45 C50 C49 119.6(11) . . ?
N6 C50 C49 123.9(11) . . ?
N6 C51 C52 127.6(11) . . ?
C61 C52 C51 120.0(10) . . ?
C61 C52 C53 119.4(11) . . ?
C51 C52 C53 120.4(10) . . ?
C58 C53 C54 118.3(11) . . ?
C58 C53 C52 120.0(10) . . ?
C54 C53 C52 121.8(11) . . ?
C55 C54 C53 122.3(13) . . ?
C54 C55 C56 119.3(12) . . ?
C57 C56 C55 119.7(12) . . ?
C56 C57 C58 118.7(12) . . ?
C53 C58 C59 119.6(11) . . ?
C53 C58 C57 121.5(11) . . ?
C59 C58 C57 119.0(12) . . ?
C60 C59 C58 121.9(11) . . ?
C59 C60 C61 120.3(11) . . ?
O10 C61 C52 122.5(10) . . ?
O10 C61 C60 118.6(10) . . ?
C52 C61 C60 118.8(10) . . ?
O11 C62 C71 122.7(11) . . ?
O11 C62 C63 118.5(10) . . ?
C71 C62 C63 118.8(10) . . ?
C64 C63 C62 121.7(11) . . ?
C63 C64 C65 120.6(11) . . ?
C66 C65 C70 119.1(11) . . ?
C66 C65 C64 121.3(11) . . ?
C70 C65 C64 119.3(10) . . ?
C67 C66 C65 123.2(12) . . ?
C66 C67 C68 117.1(12) . . ?
C67 C68 C69 122.5(12) . . ?
C68 C69 C70 120.3(12) . . ?
C69 C70 C65 117.7(10) . . ?
C69 C70 C71 124.5(11) . . ?
C65 C70 C71 117.8(10) . . ?
C62 C71 C72 123.0(10) . . ?
C62 C71 C70 121.0(11) . . ?
C72 C71 C70 115.5(10) . . ?
N7 C72 C71 123.6(11) . . ?
C74 C73 N7 126.3(10) . . ?
C74 C73 C78 118.7(11) . . ?
N7 C73 C78 114.9(10) . . ?
C73 C74 C75 122.1(11) . . ?
C76 C75 C74 119.6(12) . . ?
C77 C76 C75 118.1(12) . . ?
C76 C77 C78 123.9(12) . . ?
C77 C78 C73 117.5(11) . . ?
C77 C78 N8 127.0(11) . . ?
C73 C78 N8 115.4(10) . . ?
N8 C79 C80 127.8(12) . . ?
C89 C80 C79 121.8(10) . . ?
C89 C80 C81 118.2(10) . . ?
C79 C80 C81 119.3(11) . . ?
C82 C81 C86 116.4(11) . . ?
C82 C81 C80 124.0(11) . . ?
C86 C81 C80 119.6(11) . . ?
C83 C82 C81 122.4(13) . . ?
C82 C83 C84 121.4(13) . . ?
C85 C84 C83 119.1(13) . . ?
C84 C85 C86 120.7(13) . . ?
C81 C86 C85 119.7(13) . . ?
C81 C86 C87 118.3(11) . . ?
C85 C86 C87 122.0(12) . . ?
C88 C87 C86 121.6(12) . . ?
C87 C88 C89 121.3(12) . . ?
O12 C89 C80 121.7(10) . . ?
O12 C89 C88 117.4(10) . . ?
C80 C89 C88 120.9(10) . . ?
O13 C90 C99 124.7(11) . . ?
O13 C90 C91 116.2(11) . . ?
C99 C90 C91 118.9(12) . . ?
C92 C91 C90 121.4(13) . . ?
C91 C92 C93 121.0(13) . . ?
C94 C93 C92 121.6(13) . . ?
C94 C93 C98 119.2(14) . . ?
C92 C93 C98 118.9(13) . . ?
C95 C94 C93 121.1(14) . . ?
C94 C95 C96 120.6(14) . . ?
C97 C96 C95 119.3(15) . . ?
C96 C97 C98 120.1(14) . . ?
C97 C98 C93 119.2(12) . . ?
C97 C98 C99 120.8(13) . . ?
C93 C98 C99 119.8(13) . . ?
C90 C99 C100 119.8(12) . . ?
C90 C99 C98 118.9(12) . . ?
C100 C99 C98 120.8(12) . . ?
N9 C100 C99 127.6(13) . . ?
C102 C101 C106 119.5(12) . . ?
C102 C101 N9 125.2(12) . . ?
C106 C101 N9 115.2(12) . . ?
C103 C102 C101 121.9(13) . . ?
C102 C103 C104 119.0(13) . . ?
C103 C104 C105 120.6(12) . . ?
C106 C105 C104 119.0(13) . . ?
C105 C106 C101 119.9(13) . . ?
C105 C106 N10 124.1(13) . . ?
C101 C106 N10 115.9(11) . . ?
N10 C107 C108 127.2(11) . . ?
C117 C108 C107 120.5(11) . . ?
C117 C108 C109 119.1(11) . . ?
C107 C108 C109 120.4(10) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C108 120.6(8) . . ?
C114 C109 C108 119.4(8) . . ?
C109 C110 C111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C109 120.0 . . ?
C113 C114 C115 119.4(8) . . ?
C109 C114 C115 120.6(8) . . ?
C116 C115 C114 120.5(12) . . ?
C115 C116 C117 120.2(13) . . ?
O14 C117 C108 123.1(11) . . ?
O14 C117 C116 117.1(11) . . ?
C108 C117 C116 119.6(12) . . ?
N6S C11S C12S 164(3) . . ?
N1S C1S C2S 178.4(17) . . ?
N2S C3S C4S 179(2) . . ?
N4S C7S C8S 154(4) . . ?
N3S C5S C6S 147(3) . . ?
N5S C9S C10S 162(4) . . ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.178

####################################################################### 
# 
# 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_1310SYMLErApy_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1500647'
_audit_update_record             
;
2016-08-23 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C112 H72 Er3 N10 O14, C5 H7 N2, C5 H6 N2, C4 H4 O, H2 O
;
_chemical_formula_sum            'C126 H91 Er3 N14 O16'
_chemical_formula_weight         2558.90

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5774(17)
_cell_length_b                   25.425(3)
_cell_length_c                   30.838(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.553(8)
_cell_angle_gamma                90
_cell_volume                     10391(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2154
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      19.05
_exptl_crystal_description       Yellow
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             4688
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.862
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.4791
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26021
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         19.650
_diffrn_reflns_theta_full        19.650
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9098
_reflns_number_gt                5424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0825P)²+205.1079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9098
_refine_ls_number_parameters     1434
_refine_ls_number_restraints     774
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.040
_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
Er01 Er 0.35191(9) 0.67162(4) 0.34122(3) 0.0282(4) Uani 1 1 d . . . . .
Er02 Er 0.56175(10) 0.68730(4) 0.27658(4) 0.0372(4) Uani 1 1 d . . . . .
Er03 Er 0.12608(10) 0.72244(5) 0.38252(4) 0.0429(5) Uani 1 1 d . . . . .
O1 O 0.6660(13) 0.6225(6) 0.2683(5) 0.036(5) Uani 1 1 d . . . . .
O2 O 0.6582(13) 0.6813(6) 0.3441(5) 0.042(5) Uani 1 1 d . . . . .
O3 O 0.4438(11) 0.7312(5) 0.3114(5) 0.026(4) Uani 1 1 d . . . . .
O4 O 0.4609(11) 0.6265(5) 0.3068(4) 0.022(4) Uani 1 1 d . U . . .
O5 O 0.2289(11) 0.7344(5) 0.3307(4) 0.025(4) Uani 1 1 d . . . . .
O6 O 0.2560(11) 0.6604(5) 0.3939(4) 0.025(4) Uani 1 1 d . . . . .
O7 O 0.0483(13) 0.6695(6) 0.4223(5) 0.044(5) Uani 1 1 d . . . . .
O8 O 0.0452(13) 0.6637(5) 0.3341(5) 0.040(5) Uani 1 1 d . . . . .
O9 O 0.4291(14) 0.7226(7) 0.2165(6) 0.046(5) Uani 1 1 d . . . . .
O10 O 0.4688(14) 0.6415(7) 0.2075(5) 0.045(5) Uani 1 1 d . . . . .
O11 O 0.3487(15) 0.6776(6) 0.1604(6) 0.048(5) Uani 1 1 d . . . . .
O12 O 0.2210(13) 0.7466(7) 0.4595(6) 0.052(5) Uani 1 1 d . . . . .
O13 O 0.2155(15) 0.8044(7) 0.4065(6) 0.050(5) Uani 1 1 d . . . . .
O14 O 0.2865(17) 0.8234(8) 0.4758(7) 0.076(6) Uani 1 1 d . . . . .
N1 N 0.6489(16) 0.7150(7) 0.2189(6) 0.040(6) Uani 1 1 d . . . . .
N2 N 0.6538(15) 0.7719(7) 0.2924(7) 0.041(6) Uani 1 1 d . . . . .
N3 N 0.4426(13) 0.7262(7) 0.4019(5) 0.021(5) Uani 1 1 d . U . . .
N4 N 0.4695(15) 0.6226(7) 0.3991(6) 0.025(5) Uani 1 1 d . . . . .
N5 N 0.2462(14) 0.6607(7) 0.2656(5) 0.023(5) Uani 1 1 d . . . . .
N6 N 0.2692(14) 0.5843(7) 0.3278(6) 0.023(5) Uani 1 1 d . . . . .
N7 N 0.0025(16) 0.7700(7) 0.3270(7) 0.039(6) Uani 1 1 d . . . . .
N8 N 0.0120(16) 0.7779(7) 0.4152(7) 0.039(6) Uani 1 1 d . . . . .
N9 N 0.4152(19) 0.6820(11) 0.1944(8) 0.048(7) Uani 1 1 d . . . . .
N10 N 0.2411(19) 0.7923(11) 0.4445(10) 0.061(8) Uani 1 1 d . . . . .
N11 N 0.8510(16) 0.6404(7) 0.3521(7) 0.048(6) Uani 1 1 d . . . . .
H11A H 0.8869 0.6602 0.3747 0.071 Uiso 1 1 calc R U . . .
H11B H 0.7842 0.6481 0.3483 0.071 Uiso 1 1 calc R U . . .
H11C H 0.8720 0.6476 0.3267 0.071 Uiso 1 1 calc R U . . .
N12 N 0.9608(18) 0.5765(8) 0.3830(8) 0.064(8) Uani 1 1 d . . . . .
N13 N 1.091(3) 0.4394(12) 0.9969(10) 0.122(12) Uani 1 1 d . . . . .
H13A H 1.0921 0.4719 1.0068 0.147 Uiso 1 1 calc R U . . .
H13B H 1.1458 0.4199 1.0039 0.147 Uiso 1 1 calc R U . . .
N14 N 0.923(2) 0.4535(10) 0.9614(9) 0.084(9) Uani 1 1 d . . . . .
C1 C 0.5116(18) 0.5519(8) 0.3514(7) 0.027(6) Uani 1 1 d . U . . .
C2 C 0.2519(17) 0.5669(9) 0.4034(7) 0.026(6) Uani 1 1 d . U . . .
C3 C 0.2082(17) 0.6979(8) 0.2401(7) 0.019(6) Uani 1 1 d . U . . .
H3 H 0.1768 0.6887 0.2104 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2563(17) 0.6195(8) 0.4204(7) 0.019(6) Uani 1 1 d . U . . .
C5 C 0.2452(18) 0.5682(8) 0.2833(7) 0.027(6) Uani 1 1 d . U . . .
C6 C 0.2362(17) 0.6072(8) 0.2504(7) 0.020(6) Uani 1 1 d . U . . .
C7 C 0.4865(17) 0.6448(8) 0.4414(7) 0.021(6) Uani 1 1 d . U . . .
C8 C 0.5432(18) 0.4964(8) 0.3547(7) 0.028(6) Uani 1 1 d . U . . .
C9 C 0.1928(19) 0.7912(8) 0.2166(7) 0.030(6) Uani 1 1 d . U . . .
C10 C 0.4688(18) 0.6993(8) 0.4441(7) 0.023(6) Uani 1 1 d . U . . .
C11 C 0.4427(19) 0.7839(9) 0.3176(7) 0.033(7) Uani 1 1 d . U . . .
C12 C 0.6959(18) 0.7902(9) 0.3321(7) 0.029(6) Uani 1 1 d . U . . .
H012 H 0.7320 0.8224 0.3331 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1723(19) 0.8576(9) 0.2694(8) 0.036(7) Uani 1 1 d . U . . .
H013 H 0.1571 0.8928 0.2759 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5056(19) 0.6961(9) 0.5240(7) 0.034(7) Uani 1 1 d . U . . .
H014 H 0.5132 0.7135 0.5518 0.041 Uiso 1 1 calc R U . . .
C15 C 0.551(2) 0.4714(10) 0.3138(8) 0.044(7) Uani 1 1 d . U . . .
C16 C 0.1962(19) 0.7792(10) 0.1721(8) 0.040(7) Uani 1 1 d . U . . .
H016 H 0.2126 0.7443 0.1652 0.048 Uiso 1 1 calc R U . . .
C17 C 0.718(2) 0.7993(10) 0.4127(8) 0.040(7) Uani 1 1 d . U . . .
C18 C 0.1535(19) 0.8820(9) 0.1914(8) 0.038(7) Uani 1 1 d . U . . .
H019 H 0.1418 0.9177 0.1979 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2179(19) 0.5931(9) 0.2076(7) 0.032(7) Uani 1 1 d . U . . .
H01A H 0.2113 0.6197 0.1855 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2581(18) 0.6275(9) 0.4650(7) 0.029(6) Uani 1 1 d . U . . .
H01B H 0.2654 0.6621 0.4770 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2170(19) 0.5022(9) 0.2273(7) 0.036(7) Uani 1 1 d . U . . .
H01C H 0.2090 0.4662 0.2191 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5883(19) 0.4193(9) 0.3164(8) 0.038(7) Uani 1 1 d . U . . .
H01D H 0.5940 0.4016 0.2899 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7226(19) 0.5469(9) 0.2357(8) 0.039(7) Uani 1 1 d . U . . .
H01E H 0.7288 0.5273 0.2624 0.047 Uiso 1 1 calc R U . . .
C24 C 0.681(2) 0.7122(10) 0.3778(9) 0.046(8) Uani 1 1 d . U . . .
C25 C 0.4702(19) 0.7743(10) 0.3999(8) 0.037(7) Uani 1 1 d . U . . .
H01H H 0.5036 0.7906 0.4268 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6926(19) 0.7668(9) 0.3733(7) 0.036(7) Uani 1 1 d . U . . .
C27 C 0.171(2) 0.8447(9) 0.2263(8) 0.040(7) Uani 1 1 d . U . . .
C28 C -0.0004(19) 0.7231(9) 0.4781(7) 0.034(7) Uani 1 1 d . U . . .
C29 C 0.2151(17) 0.7688(8) 0.2948(7) 0.023(6) Uani 1 1 d . U . . .
C30 C 0.4853(17) 0.5767(9) 0.3101(7) 0.025(6) Uani 1 1 d . U . . .
C31 C 0.5166(19) 0.5793(9) 0.3931(8) 0.034(7) Uani 1 1 d . U . . .
H01N H 0.5584 0.5641 0.4188 0.041 Uiso 1 1 calc R U . . .
C32 C 0.244(2) 0.5339(10) 0.4786(8) 0.043(7) Uani 1 1 d . U . . .
C33 C 0.566(2) 0.4675(9) 0.3939(8) 0.041(7) Uani 1 1 d . U . . .
H01P H 0.5566 0.4834 0.4205 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2083(18) 0.7528(9) 0.2517(7) 0.028(6) Uani 1 1 d . U . . .
C35 C -0.026(2) 0.8189(10) 0.3433(8) 0.042(7) Uani 1 1 d . U . . .
C36 C -0.0194(19) 0.7062(9) 0.2660(7) 0.032(7) Uani 1 1 d . U . . .
C37 C 0.740(2) 0.5472(10) 0.1596(8) 0.042(7) Uani 1 1 d . U . . .
C38 C 0.251(2) 0.4699(9) 0.4202(8) 0.044(7) Uani 1 1 d . U . . .
H01V H 0.2558 0.4616 0.3907 0.053 Uiso 1 1 calc R U . . .
O1S O 0.550(3) 0.4516(15) 0.8979(13) 0.203(15) Uani 1 1 d . U . . .
C1S C 0.608(3) 0.4891(16) 0.8632(13) 0.116(14) Uani 1 1 d . U . . .
H1S H 0.6032 0.4791 0.8331 0.140 Uiso 1 1 calc R U . . .
C39 C 0.153(2) 0.8680(9) 0.1498(8) 0.043(7) Uani 1 1 d . U . . .
H01W H 0.1362 0.8933 0.1267 0.052 Uiso 1 1 calc R U . . .
C40 C 0.004(2) 0.6126(10) 0.2686(8) 0.042(7) Uani 1 1 d . U . . .
H01X H 0.0199 0.5811 0.2851 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4862(18) 0.5476(9) 0.2715(7) 0.028(6) Uani 1 1 d . U . . .
H01Y H 0.4622 0.5633 0.2433 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2398(18) 0.5582(9) 0.3578(8) 0.029(6) Uani 1 1 d . U . . .
H01Z H 0.2030 0.5272 0.3473 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2366(19) 0.5157(9) 0.2706(8) 0.034(7) Uani 1 1 d . U . . .
H020 H 0.2447 0.4890 0.2927 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4511(19) 0.8697(9) 0.2848(8) 0.039(7) Uani 1 1 d . U . . .
H021 H 0.4503 0.8911 0.2595 0.047 Uiso 1 1 calc R U . . .
C45 C 0.465(2) 0.8916(10) 0.3264(8) 0.045(7) Uani 1 1 d . U . . .
C46 C 0.488(2) 0.9494(10) 0.3318(9) 0.046(7) Uani 1 1 d . U . . .
H023 H 0.4923 0.9708 0.3070 0.055 Uiso 1 1 calc R U . . .
C47 C 0.476(2) 0.7218(10) 0.4852(8) 0.047(8) Uani 1 1 d . U . . .
H024 H 0.4594 0.7580 0.4862 0.056 Uiso 1 1 calc R U . . .
C48 C 0.6884(18) 0.6017(9) 0.2342(8) 0.031(6) Uani 1 1 d . U . . .
C49 C 0.1945(18) 0.8214(9) 0.3046(8) 0.037(7) Uani 1 1 d . U . . .
H026 H 0.1957 0.8320 0.3342 0.044 Uiso 1 1 calc R U . . .
C50 C 0.249(2) 0.5848(10) 0.4922(8) 0.046(7) Uani 1 1 d . U . . .
H027 H 0.2459 0.5918 0.5222 0.055 Uiso 1 1 calc R U . . .
C4S C 0.597(3) 0.4993(14) 0.9418(11) 0.094(12) Uani 1 1 d . U . . .
H4S H 0.5822 0.4945 0.9703 0.112 Uiso 1 1 calc R U . . .
C51 C 0.601(2) 0.4171(10) 0.3954(8) 0.045(7) Uani 1 1 d . U . . .
H028 H 0.6154 0.3981 0.4226 0.054 Uiso 1 1 calc R U . . .
C52 C 0.237(2) 0.4910(10) 0.5081(9) 0.051(8) Uani 1 1 d . U . . .
H029 H 0.2303 0.4979 0.5375 0.061 Uiso 1 1 calc R U . . .
C53 C -0.059(2) 0.8615(10) 0.3164(8) 0.045(7) Uani 1 1 d . U . . .
H02A H -0.0685 0.8579 0.2851 0.054 Uiso 1 1 calc R U . . .
C54 C 0.024(2) 0.6741(10) 0.4610(8) 0.038(7) Uani 1 1 d . U . . .
C55 C -0.047(2) 0.7055(9) 0.2194(8) 0.041(7) Uani 1 1 d . U . . .
C56 C 0.6588(19) 0.7996(9) 0.2537(8) 0.036(7) Uani 1 1 d . U . . .
C57 C 0.4378(19) 0.8162(9) 0.2808(8) 0.034(7) Uani 1 1 d . U . . .
H02E H 0.4248 0.8009 0.2520 0.041 Uiso 1 1 calc R U . . .
C58 C 0.690(2) 0.6288(9) 0.1934(8) 0.039(7) Uani 1 1 d . U . . .
C59 C 0.454(2) 0.8062(9) 0.3593(8) 0.040(7) Uani 1 1 d . U . . .
C60 C -0.016(2) 0.7268(9) 0.5219(8) 0.040(7) Uani 1 1 d . U . . .
C61 C 0.208(2) 0.5404(9) 0.1945(8) 0.043(7) Uani 1 1 d . U . . .
H02I H 0.1959 0.5310 0.1639 0.052 Uiso 1 1 calc R U . . .
C62 C 0.177(2) 0.8153(9) 0.1391(8) 0.042(7) Uani 1 1 d . U . . .
H02J H 0.1797 0.8059 0.1095 0.050 Uiso 1 1 calc R U . . .
C63 C 0.659(2) 0.7729(10) 0.2152(8) 0.044(7) Uani 1 1 d . U . . .
C64 C 0.866(2) 0.5892(10) 0.3621(8) 0.044(7) Uani 1 1 d . U . . .
C65 C 0.669(2) 0.8560(10) 0.2537(8) 0.046(7) Uani 1 1 d . U . . .
H02M H 0.6744 0.8761 0.2801 0.055 Uiso 1 1 calc R U . . .
C66 C 0.524(2) 0.6427(10) 0.5210(8) 0.044(7) Uani 1 1 d . U . . .
H02N H 0.5483 0.6237 0.5477 0.053 Uiso 1 1 calc R U . . .
C67 C 0.013(2) 0.6624(9) 0.2925(9) 0.042(7) Uani 1 1 d . U . . .
C68 C -0.066(2) 0.7485(10) 0.1906(8) 0.042(7) Uani 1 1 d . U . . .
H02P H -0.0653 0.7826 0.2032 0.050 Uiso 1 1 calc R U . . .
C69 C -0.024(2) 0.6096(10) 0.2264(8) 0.045(7) Uani 1 1 d . U . . .
H02Q H -0.0307 0.5756 0.2134 0.053 Uiso 1 1 calc R U . . .
C70 C -0.022(2) 0.8230(10) 0.3899(8) 0.041(7) Uani 1 1 d . U . . .
C71 C 0.5093(19) 0.6158(10) 0.4813(7) 0.038(7) Uani 1 1 d . U . . .
H02S H 0.5143 0.5786 0.4809 0.046 Uiso 1 1 calc R U . . .
C2S C 0.669(4) 0.5412(19) 0.8832(16) 0.155(19) Uani 1 1 d . U . . .
H2S H 0.7057 0.5645 0.8683 0.186 Uiso 1 1 calc R U . . .
C72 C -0.047(2) 0.6545(10) 0.1970(9) 0.050(8) Uani 1 1 d . U . . .
C73 C 0.693(2) 0.6260(11) 0.1130(9) 0.055(8) Uani 1 1 d . U . . .
H02U H 0.6676 0.6609 0.1089 0.067 Uiso 1 1 calc R U . . .
C74 C -0.017(2) 0.7701(10) 0.4512(9) 0.046(8) Uani 1 1 d . U . . .
H02V H -0.0525 0.7979 0.4614 0.056 Uiso 1 1 calc R U . . .
C75 C 0.703(2) 0.6909(10) 0.4217(8) 0.048(8) Uani 1 1 d . U . . .
H02W H 0.7030 0.6537 0.4246 0.057 Uiso 1 1 calc R U . . .
C76 C 0.5216(19) 0.4962(9) 0.2740(8) 0.037(7) Uani 1 1 d . U . . .
H02X H 0.5251 0.4781 0.2474 0.044 Uiso 1 1 calc R U . . .
C77 C 0.466(2) 0.8627(9) 0.3654(8) 0.039(7) Uani 1 1 d . U . . .
C78 C -0.024(2) 0.7755(11) 0.5463(9) 0.059(8) Uani 1 1 d . U . . .
H02Z H -0.0149 0.8082 0.5329 0.070 Uiso 1 1 calc R U . . .
C79 C 0.2503(19) 0.5233(9) 0.4352(8) 0.035(7) Uani 1 1 d . U . . .
C80 C 0.664(2) 0.8517(10) 0.1753(8) 0.045(7) Uani 1 1 d . U . . .
H031 H 0.6629 0.8703 0.1485 0.055 Uiso 1 1 calc R U . . .
C81 C -0.017(2) 0.6306(11) 0.5250(9) 0.054(8) Uani 1 1 d . U . . .
H032 H -0.0345 0.5991 0.5382 0.065 Uiso 1 1 calc R U . . .
C82 C 0.745(2) 0.5248(10) 0.2010(9) 0.052(8) Uani 1 1 d . U . . .
H033 H 0.7663 0.4893 0.2044 0.063 Uiso 1 1 calc R U . . .
C83 C 0.616(2) 0.3939(10) 0.3557(9) 0.052(8) Uani 1 1 d . U . . .
H034 H 0.6456 0.3600 0.3566 0.063 Uiso 1 1 calc R U . . .
C84 C 0.015(2) 0.6277(11) 0.4860(9) 0.060(9) Uani 1 1 d . U . . .
H035 H 0.0327 0.5945 0.4756 0.072 Uiso 1 1 calc R U . . .
C85 C 0.706(2) 0.6026(10) 0.1544(8) 0.050(8) Uani 1 1 d . U . . .
C86 C -0.026(2) 0.6787(11) 0.5459(9) 0.061(8) Uani 1 1 d . U . . .
C87 C 0.792(2) 0.5518(10) 0.3573(8) 0.049(8) Uani 1 1 d . U . . .
H5 H 0.7246 0.5614 0.3446 0.059 Uiso 1 1 calc R U . . .
C88 C -0.080(2) 0.9093(11) 0.3339(9) 0.054(8) Uani 1 1 d . U . . .
H039 H -0.1009 0.9386 0.3149 0.065 Uiso 1 1 calc R U . . .
C89 C 0.717(2) 0.5988(11) 0.0773(9) 0.060(8) Uani 1 1 d . U . . .
H03A H 0.7123 0.6165 0.0498 0.072 Uiso 1 1 calc R U . . .
C90 C 0.724(2) 0.7182(10) 0.4578(8) 0.042(7) Uani 1 1 d . U . . .
H03B H 0.7343 0.7015 0.4860 0.051 Uiso 1 1 calc R U . . .
C91 C 0.731(2) 0.7745(10) 0.4544(8) 0.044(7) Uani 1 1 d . U . . .
C92 C 0.502(2) 0.9697(11) 0.3728(9) 0.058(8) Uani 1 1 d . U . . .
H03E H 0.5185 1.0061 0.3762 0.070 Uiso 1 1 calc R U . . .
C93 C 0.670(2) 0.8792(10) 0.2139(8) 0.051(8) Uani 1 1 d . U . . .
H03F H 0.6758 0.9164 0.2130 0.061 Uiso 1 1 calc R U . . .
C94 C 0.725(2) 0.8557(11) 0.4114(10) 0.066(9) Uani 1 1 d . U . . .
H03G H 0.7180 0.8732 0.3836 0.079 Uiso 1 1 calc R U . . .
C95 C -0.056(2) 0.6808(11) 0.5880(9) 0.060(8) Uani 1 1 d . U . . .
H03H H -0.0654 0.6492 0.6031 0.071 Uiso 1 1 calc R U . . .
C96 C -0.045(2) 0.7752(11) 0.5868(9) 0.057(8) Uani 1 1 d . U . . .
H03I H -0.0422 0.8071 0.6031 0.068 Uiso 1 1 calc R U . . .
C97 C 0.496(2) 0.9432(11) 0.4089(10) 0.062(9) Uani 1 1 d . U . . .
H03J H 0.5031 0.9605 0.4367 0.075 Uiso 1 1 calc R U . . .
C98 C 0.240(2) 0.4428(11) 0.4944(9) 0.057(8) Uani 1 1 d . U . . .
H03K H 0.2391 0.4148 0.5147 0.068 Uiso 1 1 calc R U . . .
C99 C 0.683(2) 0.6855(10) 0.1911(9) 0.046(7) Uani 1 1 d . U . . .
H03L H 0.7043 0.7024 0.1673 0.055 Uiso 1 1 calc R U . . .
C100 C -0.065(2) 0.6522(11) 0.1526(9) 0.061(9) Uani 1 1 d . U . . .
H03M H -0.0583 0.6191 0.1393 0.073 Uiso 1 1 calc R U . . .
C101 C -0.039(2) 0.7553(10) 0.2855(9) 0.051(8) Uani 1 1 d . U . . .
H03N H -0.0842 0.7791 0.2676 0.061 Uiso 1 1 calc R U . . .
C102 C 0.478(2) 0.8879(11) 0.4054(9) 0.059(8) Uani 1 1 d . U . . .
H03O H 0.4739 0.8683 0.4312 0.070 Uiso 1 1 calc R U . . .
C103 C 0.813(2) 0.5008(11) 0.3703(8) 0.055(8) Uani 1 1 d . U . . .
H03P H 0.7608 0.4757 0.3679 0.066 Uiso 1 1 calc R U . . .
C104 C 0.244(2) 0.4314(10) 0.4505(8) 0.050(8) Uani 1 1 d . U . . .
H03Q H 0.2421 0.3957 0.4414 0.059 Uiso 1 1 calc R U . . .
C105 C 0.987(3) 0.5245(12) 0.3941(10) 0.073(10) Uani 1 1 d . U . . .
H03R H 1.0558 0.5158 0.4064 0.088 Uiso 1 1 calc R U . . .
C106 C 0.916(2) 0.4862(12) 0.3875(9) 0.065(9) Uani 1 1 d . U . . .
H03S H 0.9339 0.4505 0.3942 0.078 Uiso 1 1 calc R U . . .
C3S C 0.656(4) 0.5451(18) 0.9337(15) 0.142(17) Uani 1 1 d . U . . .
H3S H 0.6822 0.5720 0.9544 0.170 Uiso 1 1 calc R U . . .
C107 C 0.748(2) 0.5467(11) 0.0808(10) 0.069(9) Uani 1 1 d . U . . .
H03T H 0.7629 0.5282 0.0561 0.082 Uiso 1 1 calc R U . . .
C108 C 0.660(2) 0.7978(10) 0.1748(8) 0.045(7) Uani 1 1 d . U . . .
H03U H 0.6576 0.7783 0.1484 0.053 Uiso 1 1 calc R U . . .
C109 C 0.754(3) 0.8070(12) 0.4943(10) 0.075(10) Uani 1 1 d . U . . .
H03V H 0.7673 0.7911 0.5229 0.091 Uiso 1 1 calc R U . . .
C110 C 0.741(2) 0.8832(12) 0.4481(9) 0.063(9) Uani 1 1 d . U . . .
H03W H 0.7436 0.9205 0.4462 0.076 Uiso 1 1 calc R U . . .
C111 C 0.756(2) 0.8597(12) 0.4906(10) 0.067(9) Uani 1 1 d . U . . .
H03X H 0.7664 0.8811 0.5164 0.080 Uiso 1 1 calc R U . . .
C112 C -0.041(2) 0.8709(10) 0.4063(9) 0.056(8) Uani 1 1 d . U . . .
H03Y H -0.0329 0.8749 0.4374 0.067 Uiso 1 1 calc R U . . .
C113 C -0.071(2) 0.9141(11) 0.3791(9) 0.056(8) Uani 1 1 d . U . . .
H03Z H -0.0854 0.9466 0.3915 0.067 Uiso 1 1 calc R U . . .
C114 C -0.071(2) 0.7274(12) 0.6058(10) 0.064(9) Uani 1 1 d . U . . .
H040 H -0.0998 0.7287 0.6313 0.077 Uiso 1 1 calc R U . . .
C115 C -0.093(2) 0.6949(11) 0.1248(9) 0.064(9) Uani 1 1 d . U . . .
H041 H -0.1162 0.6911 0.0936 0.077 Uiso 1 1 calc R U . . .
C116 C 1.001(3) 0.4184(15) 0.9695(11) 0.082(11) Uani 1 1 d . U . . .
C117 C 0.757(2) 0.5228(12) 0.1220(10) 0.072(10) Uani 1 1 d . U . . .
H043 H 0.7760 0.4868 0.1244 0.087 Uiso 1 1 calc R U . . .
C118 C -0.085(2) 0.7445(11) 0.1458(9) 0.063(9) Uani 1 1 d . U . . .
H046 H -0.0940 0.7755 0.1283 0.076 Uiso 1 1 calc R U . . .
C119 C 0.847(3) 0.4343(14) 0.9337(11) 0.086(11) Uani 1 1 d . U . . .
H049 H 0.7909 0.4573 0.9242 0.103 Uiso 1 1 calc R U . . .
C120 C 0.836(3) 0.3858(13) 0.9166(10) 0.076(10) Uani 1 1 d . U . . .
H04A H 0.7762 0.3772 0.8957 0.092 Uiso 1 1 calc R U . . .
C121 C 1.001(3) 0.3656(13) 0.9560(10) 0.084(11) Uani 1 1 d . U . . .
H4 H 1.0581 0.3434 0.9649 0.101 Uiso 1 1 calc R U . . .
C122 C 0.910(3) 0.3477(14) 0.9283(11) 0.090(11) Uani 1 1 d . U . . .
H04D H 0.9010 0.3122 0.9184 0.108 Uiso 1 1 calc R U . . .
O2W O 0.736(4) 0.787(3) 0.0616(15) 0.38(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er01 O3 2.280(14) . ?
Er01 O5 2.281(14) . ?
Er01 O4 2.305(14) . ?
Er01 O6 2.311(15) . ?
Er01 N3 2.439(16) . ?
Er01 N4 2.459(17) . ?
Er01 N5 2.473(16) . ?
Er01 N6 2.483(17) . ?
Er01 Er03 3.7936(19) . ?
Er01 Er02 3.8366(18) . ?
Er02 O2 2.212(15) . ?
Er02 O1 2.222(16) . ?
Er02 O4 2.385(15) . ?
Er02 O3 2.390(15) . ?
Er02 N1 2.44(2) . ?
Er02 O9 2.456(16) . ?
Er02 N2 2.483(19) . ?
Er02 O10 2.514(15) . ?
Er02 N9 2.87(3) . ?
Er03 O8 2.226(15) . ?
Er03 O7 2.235(16) . ?
Er03 O6 2.336(14) . ?
Er03 O5 2.360(15) . ?
Er03 N7 2.441(19) . ?
Er03 O13 2.444(18) . ?
Er03 N8 2.47(2) . ?
Er03 O12 2.518(17) . ?
Er03 N10 2.82(2) . ?
O1 C48 1.27(3) . ?
O2 C24 1.28(3) . ?
O3 C11 1.35(3) . ?
O4 C30 1.31(2) . ?
O5 C29 1.39(2) . ?
O6 C4 1.32(2) . ?
O7 C54 1.31(3) . ?
O8 C67 1.26(3) . ?
O9 N9 1.23(3) . ?
O10 N9 1.27(3) . ?
O11 N9 1.23(2) . ?
O12 N10 1.30(3) . ?
O13 N10 1.19(3) . ?
O14 N10 1.30(3) . ?
N1 C99 1.30(3) . ?
N1 C63 1.49(3) . ?
N2 C12 1.32(3) . ?
N2 C56 1.40(3) . ?
N3 C25 1.28(3) . ?
N3 C10 1.45(3) . ?
N4 C31 1.31(3) . ?
N4 C7 1.39(3) . ?
N5 C3 1.27(2) . ?
N5 C6 1.44(3) . ?
N6 C42 1.27(3) . ?
N6 C5 1.40(3) . ?
N7 C101 1.33(3) . ?
N7 C35 1.42(3) . ?
N8 C74 1.27(3) . ?
N8 C70 1.41(3) . ?
N11 C64 1.34(3) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N11 H11C 0.9100 . ?
N12 C64 1.35(3) . ?
N12 C105 1.39(3) . ?
N13 C116 1.43(4) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
N14 C119 1.29(4) . ?
N14 C116 1.37(4) . ?
C1 C30 1.40(3) . ?
C1 C31 1.45(3) . ?
C1 C8 1.47(3) . ?
C2 C42 1.40(3) . ?
C2 C4 1.43(3) . ?
C2 C79 1.48(3) . ?
C3 C34 1.44(3) . ?
C3 H3 0.9500 . ?
C4 C20 1.39(3) . ?
C5 C43 1.39(3) . ?
C5 C6 1.40(3) . ?
C6 C19 1.34(3) . ?
C7 C71 1.41(3) . ?
C7 C10 1.41(3) . ?
C8 C33 1.39(3) . ?
C8 C15 1.44(3) . ?
C9 C16 1.42(3) . ?
C9 C27 1.44(3) . ?
C9 C34 1.44(3) . ?
C10 C47 1.37(3) . ?
C11 C59 1.38(3) . ?
C11 C57 1.39(3) . ?
C12 C26 1.41(3) . ?
C12 H012 0.9500 . ?
C13 C27 1.37(3) . ?
C13 C49 1.41(3) . ?
C13 H013 0.9500 . ?
C14 C47 1.35(3) . ?
C14 C66 1.39(3) . ?
C14 H014 0.9500 . ?
C15 C76 1.36(3) . ?
C15 C22 1.41(3) . ?
C16 C62 1.35(3) . ?
C16 H016 0.9500 . ?
C17 C91 1.41(3) . ?
C17 C94 1.44(3) . ?
C17 C26 1.45(3) . ?
C18 C39 1.33(3) . ?
C18 C27 1.41(3) . ?
C18 H019 0.9500 . ?
C19 C61 1.40(3) . ?
C19 H01A 0.9500 . ?
C20 C50 1.39(3) . ?
C20 H01B 0.9500 . ?
C21 C43 1.35(3) . ?
C21 C61 1.39(3) . ?
C21 H01C 0.9500 . ?
C22 C83 1.35(3) . ?
C22 H01D 0.9500 . ?
C23 C82 1.30(3) . ?
C23 C48 1.47(3) . ?
C23 H01E 0.9500 . ?
C24 C26 1.41(3) . ?
C24 C75 1.43(3) . ?
C25 C59 1.47(3) . ?
C25 H01H 0.9500 . ?
C28 C60 1.41(3) . ?
C28 C54 1.42(3) . ?
C28 C74 1.44(3) . ?
C29 C34 1.38(3) . ?
C29 C49 1.41(3) . ?
C30 C41 1.40(3) . ?
C31 H01N 0.9500 . ?
C32 C50 1.36(3) . ?
C32 C79 1.38(3) . ?
C32 C52 1.44(3) . ?
C33 C51 1.36(3) . ?
C33 H01P 0.9500 . ?
C35 C53 1.38(3) . ?
C35 C70 1.43(3) . ?
C36 C67 1.39(3) . ?
C36 C55 1.41(3) . ?
C36 C101 1.43(3) . ?
C37 C117 1.38(3) . ?
C37 C82 1.39(3) . ?
C37 C85 1.48(3) . ?
C38 C104 1.37(3) . ?
C38 C79 1.44(3) . ?
C38 H01V 0.9500 . ?
O1S C1S 1.74(5) . ?
O1S C4S 1.83(5) . ?
C1S C2S 1.61(6) . ?
C1S H1S 0.9500 . ?
C39 C62 1.44(3) . ?
C39 H01W 0.9500 . ?
C40 C69 1.28(3) . ?
C40 C67 1.46(3) . ?
C40 H01X 0.9500 . ?
C41 C76 1.39(3) . ?
C41 H01Y 0.9500 . ?
C42 H01Z 0.9500 . ?
C43 H020 0.9500 . ?
C44 C57 1.37(3) . ?
C44 C45 1.37(3) . ?
C44 H021 0.9500 . ?
C45 C77 1.41(3) . ?
C45 C46 1.50(3) . ?
C46 C92 1.34(3) . ?
C46 H023 0.9500 . ?
C47 H024 0.9500 . ?
C48 C58 1.44(3) . ?
C49 H026 0.9500 . ?
C50 H027 0.9500 . ?
C4S C3S 1.47(5) . ?
C4S H4S 0.9500 . ?
C51 C83 1.41(3) . ?
C51 H028 0.9500 . ?
C52 C98 1.30(3) . ?
C52 H029 0.9500 . ?
C53 C88 1.39(3) . ?
C53 H02A 0.9500 . ?
C54 C84 1.43(3) . ?
C55 C68 1.40(3) . ?
C55 C72 1.47(3) . ?
C56 C63 1.37(3) . ?
C56 C65 1.44(3) . ?
C57 H02E 0.9500 . ?
C58 C85 1.43(3) . ?
C58 C99 1.45(3) . ?
C59 C77 1.45(3) . ?
C60 C86 1.45(3) . ?
C60 C78 1.46(3) . ?
C61 H02I 0.9500 . ?
C62 H02J 0.9500 . ?
C63 C108 1.40(3) . ?
C64 C87 1.36(3) . ?
C65 C93 1.36(3) . ?
C65 H02M 0.9500 . ?
C66 C71 1.38(3) . ?
C66 H02N 0.9500 . ?
C68 C118 1.35(3) . ?
C68 H02P 0.9500 . ?
C69 C72 1.45(3) . ?
C69 H02Q 0.9500 . ?
C70 C112 1.36(3) . ?
C71 H02S 0.9500 . ?
C2S C3S 1.61(6) . ?
C2S H2S 0.9500 . ?
C72 C100 1.34(3) . ?
C73 C85 1.38(3) . ?
C73 C89 1.40(3) . ?
C73 H02U 0.9500 . ?
C74 H02V 0.9500 . ?
C75 C90 1.29(3) . ?
C75 H02W 0.9500 . ?
C76 H02X 0.9500 . ?
C77 C102 1.37(3) . ?
C78 C96 1.34(3) . ?
C78 H02Z 0.9500 . ?
C80 C93 1.37(3) . ?
C80 C108 1.37(3) . ?
C80 H031 0.9500 . ?
C81 C84 1.37(3) . ?
C81 C86 1.40(3) . ?
C81 H032 0.9500 . ?
C82 H033 0.9500 . ?
C83 H034 0.9500 . ?
C84 H035 0.9500 . ?
C86 C95 1.45(4) . ?
C87 C103 1.37(3) . ?
C87 H5 0.9500 . ?
C88 C113 1.38(3) . ?
C88 H039 0.9500 . ?
C89 C107 1.39(4) . ?
C89 H03A 0.9500 . ?
C90 C91 1.44(3) . ?
C90 H03B 0.9500 . ?
C91 C109 1.46(4) . ?
C92 C97 1.32(3) . ?
C92 H03E 0.9500 . ?
C93 H03F 0.9500 . ?
C94 C110 1.31(3) . ?
C94 H03G 0.9500 . ?
C95 C114 1.34(3) . ?
C95 H03H 0.9500 . ?
C96 C114 1.43(4) . ?
C96 H03I 0.9500 . ?
C97 C102 1.43(3) . ?
C97 H03J 0.9500 . ?
C98 C104 1.40(3) . ?
C98 H03K 0.9500 . ?
C99 H03L 0.9500 . ?
C100 C115 1.39(3) . ?
C100 H03M 0.9500 . ?
C101 H03N 0.9500 . ?
C102 H03O 0.9500 . ?
C103 C106 1.43(4) . ?
C103 H03P 0.9500 . ?
C104 H03Q 0.9500 . ?
C105 C106 1.36(4) . ?
C105 H03R 0.9500 . ?
C106 H03S 0.9500 . ?
C3S H3S 0.9500 . ?
C107 C117 1.39(4) . ?
C107 H03T 0.9500 . ?
C108 H03U 0.9500 . ?
C109 C111 1.35(4) . ?
C109 H03V 0.9500 . ?
C110 C111 1.41(4) . ?
C110 H03W 0.9500 . ?
C111 H03X 0.9500 . ?
C112 C113 1.39(3) . ?
C112 H03Y 0.9500 . ?
C113 H03Z 0.9500 . ?
C114 H040 0.9500 . ?
C115 C118 1.41(3) . ?
C115 H041 0.9500 . ?
C116 C121 1.41(4) . ?
C117 H043 0.9500 . ?
C118 H046 0.9500 . ?
C119 C120 1.34(4) . ?
C119 H049 0.9500 . ?
C120 C122 1.39(4) . ?
C120 H04A 0.9500 . ?
C121 C122 1.41(4) . ?
C121 H4 0.9500 . ?
C122 H04D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Er01 O5 85.7(5) . . ?
O3 Er01 O4 71.5(5) . . ?
O5 Er01 O4 143.7(5) . . ?
O3 Er01 O6 143.8(5) . . ?
O5 Er01 O6 71.3(5) . . ?
O4 Er01 O6 141.1(5) . . ?
O3 Er01 N3 72.7(5) . . ?
O5 Er01 N3 86.7(5) . . ?
O4 Er01 N3 111.6(5) . . ?
O6 Er01 N3 78.4(5) . . ?
O3 Er01 N4 107.7(6) . . ?
O5 Er01 N4 142.9(5) . . ?
O4 Er01 N4 72.6(5) . . ?
O6 Er01 N4 78.6(6) . . ?
N3 Er01 N4 65.9(6) . . ?
O3 Er01 N5 87.1(5) . . ?
O5 Er01 N5 71.7(5) . . ?
O4 Er01 N5 79.0(5) . . ?
O6 Er01 N5 110.4(5) . . ?
N3 Er01 N5 151.6(6) . . ?
N4 Er01 N5 141.2(6) . . ?
O3 Er01 N6 142.6(6) . . ?
O5 Er01 N6 108.1(6) . . ?
O4 Er01 N6 77.9(6) . . ?
O6 Er01 N6 72.7(5) . . ?
N3 Er01 N6 140.6(6) . . ?
N4 Er01 N6 82.3(6) . . ?
N5 Er01 N6 66.0(6) . . ?
O3 Er01 Er03 117.5(4) . . ?
O5 Er01 Er03 35.9(4) . . ?
O4 Er01 Er03 166.1(3) . . ?
O6 Er01 Er03 35.5(3) . . ?
N3 Er01 Er03 81.9(4) . . ?
N4 Er01 Er03 112.0(4) . . ?
N5 Er01 Er03 90.5(4) . . ?
N6 Er01 Er03 89.5(4) . . ?
O3 Er01 Er02 35.7(4) . . ?
O5 Er01 Er02 117.2(4) . . ?
O4 Er01 Er02 35.8(4) . . ?
O6 Er01 Er02 166.9(3) . . ?
N3 Er01 Er02 91.8(4) . . ?
N4 Er01 Er02 89.5(4) . . ?
N5 Er01 Er02 82.3(4) . . ?
N6 Er01 Er02 111.5(4) . . ?
Er03 Er01 Er02 152.22(4) . . ?
O2 Er02 O1 78.2(6) . . ?
O2 Er02 O4 81.9(5) . . ?
O1 Er02 O4 89.9(5) . . ?
O2 Er02 O3 85.8(6) . . ?
O1 Er02 O3 154.6(5) . . ?
O4 Er02 O3 68.3(5) . . ?
O2 Er02 N1 115.1(6) . . ?
O1 Er02 N1 73.1(6) . . ?
O4 Er02 N1 151.8(6) . . ?
O3 Er02 N1 132.0(6) . . ?
O2 Er02 O9 157.3(6) . . ?
O1 Er02 O9 124.4(6) . . ?
O4 Er02 O9 98.2(5) . . ?
O3 Er02 O9 73.4(6) . . ?
N1 Er02 O9 74.8(6) . . ?
O2 Er02 N2 72.8(6) . . ?
O1 Er02 N2 111.0(6) . . ?
O4 Er02 N2 142.4(6) . . ?
O3 Er02 N2 82.2(6) . . ?
N1 Er02 N2 65.8(7) . . ?
O9 Er02 N2 95.0(6) . . ?
O2 Er02 O10 148.4(6) . . ?
O1 Er02 O10 77.0(6) . . ?
O4 Er02 O10 78.8(5) . . ?
O3 Er02 O10 109.6(6) . . ?
N1 Er02 O10 75.5(6) . . ?
O9 Er02 O10 51.6(6) . . ?
N2 Er02 O10 135.0(6) . . ?
O2 Er02 N9 170.1(6) . . ?
O1 Er02 N9 101.6(7) . . ?
O4 Er02 N9 88.2(5) . . ?
O3 Er02 N9 90.9(6) . . ?
N1 Er02 N9 73.9(6) . . ?
O9 Er02 N9 25.3(5) . . ?
N2 Er02 N9 116.0(7) . . ?
O10 Er02 N9 26.4(6) . . ?
O2 Er02 Er01 81.8(5) . . ?
O1 Er02 Er01 123.1(4) . . ?
O4 Er02 Er01 34.4(3) . . ?
O3 Er02 Er01 33.8(3) . . ?
N1 Er02 Er01 160.0(4) . . ?
O9 Er02 Er01 85.7(4) . . ?
N2 Er02 Er01 112.8(5) . . ?
O10 Er02 Er01 95.7(4) . . ?
N9 Er02 Er01 90.2(4) . . ?
O8 Er03 O7 74.9(6) . . ?
O8 Er03 O6 83.9(5) . . ?
O7 Er03 O6 86.7(6) . . ?
O8 Er03 O5 84.8(5) . . ?
O7 Er03 O5 150.3(5) . . ?
O6 Er03 O5 69.5(5) . . ?
O8 Er03 N7 72.4(6) . . ?
O7 Er03 N7 110.4(6) . . ?
O6 Er03 N7 145.2(6) . . ?
O5 Er03 N7 83.0(6) . . ?
O8 Er03 O13 156.3(6) . . ?
O7 Er03 O13 127.7(6) . . ?
O6 Er03 O13 102.8(6) . . ?
O5 Er03 O13 76.5(6) . . ?
N7 Er03 O13 90.6(6) . . ?
O8 Er03 N8 113.3(6) . . ?
O7 Er03 N8 72.9(6) . . ?
O6 Er03 N8 147.7(6) . . ?
O5 Er03 N8 136.1(6) . . ?
N7 Er03 N8 66.8(7) . . ?
O13 Er03 N8 72.8(6) . . ?
O8 Er03 O12 150.8(6) . . ?
O7 Er03 O12 80.6(6) . . ?
O6 Er03 O12 78.9(5) . . ?
O5 Er03 O12 110.5(5) . . ?
N7 Er03 O12 132.3(6) . . ?
O13 Er03 O12 52.3(6) . . ?
N8 Er03 O12 73.4(6) . . ?
O8 Er03 N10 175.8(7) . . ?
O7 Er03 N10 105.4(8) . . ?
O6 Er03 N10 92.0(6) . . ?
O5 Er03 N10 93.2(7) . . ?
N7 Er03 N10 111.0(7) . . ?
O13 Er03 N10 24.8(6) . . ?
N8 Er03 N10 70.6(7) . . ?
O12 Er03 N10 27.5(6) . . ?
O8 Er03 Er01 82.1(5) . . ?
O7 Er03 Er01 119.4(4) . . ?
O6 Er03 Er01 35.1(4) . . ?
O5 Er03 Er01 34.5(3) . . ?
N7 Er03 Er01 114.6(5) . . ?
O13 Er03 Er01 90.4(4) . . ?
N8 Er03 Er01 163.2(5) . . ?
O12 Er03 Er01 96.6(4) . . ?
N10 Er03 Er01 94.2(5) . . ?
C48 O1 Er02 132.5(14) . . ?
C24 O2 Er02 135.0(15) . . ?
C11 O3 Er01 125.3(14) . . ?
C11 O3 Er02 123.7(14) . . ?
Er01 O3 Er02 110.4(5) . . ?
C30 O4 Er01 128.6(14) . . ?
C30 O4 Er02 120.1(14) . . ?
Er01 O4 Er02 109.8(5) . . ?
C29 O5 Er01 121.4(13) . . ?
C29 O5 Er03 128.5(13) . . ?
Er01 O5 Er03 109.6(5) . . ?
C4 O6 Er01 127.2(13) . . ?
C4 O6 Er03 121.7(13) . . ?
Er01 O6 Er03 109.4(6) . . ?
C54 O7 Er03 133.5(15) . . ?
C67 O8 Er03 135.3(15) . . ?
N9 O9 Er02 96.4(15) . . ?
N9 O10 Er02 92.4(15) . . ?
N10 O12 Er03 89.3(15) . . ?
N10 O13 Er03 95.5(16) . . ?
C99 N1 C63 118(2) . . ?
C99 N1 Er02 127.6(17) . . ?
C63 N1 Er02 114.2(16) . . ?
C12 N2 C56 122(2) . . ?
C12 N2 Er02 125.9(16) . . ?
C56 N2 Er02 112.5(14) . . ?
C25 N3 C10 118.5(18) . . ?
C25 N3 Er01 127.5(15) . . ?
C10 N3 Er01 113.9(13) . . ?
C31 N4 C7 119.1(18) . . ?
C31 N4 Er01 125.9(15) . . ?
C7 N4 Er01 115.0(13) . . ?
C3 N5 C6 120.4(17) . . ?
C3 N5 Er01 125.3(14) . . ?
C6 N5 Er01 114.1(13) . . ?
C42 N6 C5 121.2(19) . . ?
C42 N6 Er01 123.2(15) . . ?
C5 N6 Er01 115.1(13) . . ?
C101 N7 C35 120(2) . . ?
C101 N7 Er03 128.0(17) . . ?
C35 N7 Er03 112.3(15) . . ?
C74 N8 C70 119(2) . . ?
C74 N8 Er03 127.4(17) . . ?
C70 N8 Er03 113.5(16) . . ?
O11 N9 O9 123(2) . . ?
O11 N9 O10 117(3) . . ?
O9 N9 O10 120(2) . . ?
O11 N9 Er02 175.9(17) . . ?
O9 N9 Er02 58.4(12) . . ?
O10 N9 Er02 61.2(12) . . ?
O13 N10 O14 124(3) . . ?
O13 N10 O12 123(2) . . ?
O14 N10 O12 113(3) . . ?
O13 N10 Er03 59.7(13) . . ?
O14 N10 Er03 174(2) . . ?
O12 N10 Er03 63.3(12) . . ?
C64 N11 H11A 109.5 . . ?
C64 N11 H11B 109.5 . . ?
H11A N11 H11B 109.5 . . ?
C64 N11 H11C 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?
C64 N12 C105 121(3) . . ?
C116 N13 H13A 120.0 . . ?
C116 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
C119 N14 C116 111(3) . . ?
C30 C1 C31 123(2) . . ?
C30 C1 C8 121(2) . . ?
C31 C1 C8 116.2(19) . . ?
C42 C2 C4 120.2(19) . . ?
C42 C2 C79 122(2) . . ?
C4 C2 C79 117.4(19) . . ?
N5 C3 C34 126.1(19) . . ?
N5 C3 H3 116.9 . . ?
C34 C3 H3 116.9 . . ?
O6 C4 C20 119.5(19) . . ?
O6 C4 C2 121.0(18) . . ?
C20 C4 C2 119(2) . . ?
C43 C5 N6 122.9(19) . . ?
C43 C5 C6 119(2) . . ?
N6 C5 C6 117.8(18) . . ?
C19 C6 C5 120(2) . . ?
C19 C6 N5 124.0(19) . . ?
C5 C6 N5 116.5(18) . . ?
N4 C7 C71 124.6(19) . . ?
N4 C7 C10 117.3(18) . . ?
C71 C7 C10 118(2) . . ?
C33 C8 C15 119(2) . . ?
C33 C8 C1 125(2) . . ?
C15 C8 C1 116.2(19) . . ?
C16 C9 C27 117(2) . . ?
C16 C9 C34 123(2) . . ?
C27 C9 C34 119(2) . . ?
C47 C10 C7 119(2) . . ?
C47 C10 N3 126(2) . . ?
C7 C10 N3 115.0(18) . . ?
O3 C11 C59 122(2) . . ?
O3 C11 C57 118(2) . . ?
C59 C11 C57 119(2) . . ?
N2 C12 C26 126(2) . . ?
N2 C12 H012 116.8 . . ?
C26 C12 H012 116.8 . . ?
C27 C13 C49 123(2) . . ?
C27 C13 H013 118.3 . . ?
C49 C13 H013 118.3 . . ?
C47 C14 C66 116(2) . . ?
C47 C14 H014 122.0 . . ?
C66 C14 H014 122.0 . . ?
C76 C15 C22 121(2) . . ?
C76 C15 C8 121(2) . . ?
C22 C15 C8 117(2) . . ?
C62 C16 C9 123(2) . . ?
C62 C16 H016 118.6 . . ?
C9 C16 H016 118.6 . . ?
C91 C17 C94 118(2) . . ?
C91 C17 C26 118(2) . . ?
C94 C17 C26 123(2) . . ?
C39 C18 C27 121(2) . . ?
C39 C18 H019 119.4 . . ?
C27 C18 H019 119.4 . . ?
C6 C19 C61 122(2) . . ?
C6 C19 H01A 119.1 . . ?
C61 C19 H01A 119.1 . . ?
C4 C20 C50 120(2) . . ?
C4 C20 H01B 120.1 . . ?
C50 C20 H01B 120.1 . . ?
C43 C21 C61 121(2) . . ?
C43 C21 H01C 119.6 . . ?
C61 C21 H01C 119.6 . . ?
C83 C22 C15 122(2) . . ?
C83 C22 H01D 119.1 . . ?
C15 C22 H01D 119.1 . . ?
C82 C23 C48 121(2) . . ?
C82 C23 H01E 119.6 . . ?
C48 C23 H01E 119.6 . . ?
O2 C24 C26 122(2) . . ?
O2 C24 C75 120(2) . . ?
C26 C24 C75 118(2) . . ?
N3 C25 C59 125(2) . . ?
N3 C25 H01H 117.4 . . ?
C59 C25 H01H 117.4 . . ?
C24 C26 C12 122(2) . . ?
C24 C26 C17 119(2) . . ?
C12 C26 C17 118(2) . . ?
C13 C27 C18 123(2) . . ?
C13 C27 C9 118(2) . . ?
C18 C27 C9 119(2) . . ?
C60 C28 C54 121(2) . . ?
C60 C28 C74 117(2) . . ?
C54 C28 C74 122(2) . . ?
C34 C29 O5 123.5(18) . . ?
C34 C29 C49 121(2) . . ?
O5 C29 C49 115.2(19) . . ?
O4 C30 C1 121(2) . . ?
O4 C30 C41 119.7(19) . . ?
C1 C30 C41 119(2) . . ?
N4 C31 C1 127(2) . . ?
N4 C31 H01N 116.6 . . ?
C1 C31 H01N 116.6 . . ?
C50 C32 C79 118(2) . . ?
C50 C32 C52 122(2) . . ?
C79 C32 C52 119(2) . . ?
C51 C33 C8 122(2) . . ?
C51 C33 H01P 118.8 . . ?
C8 C33 H01P 118.8 . . ?
C29 C34 C9 120(2) . . ?
C29 C34 C3 122(2) . . ?
C9 C34 C3 118.6(19) . . ?
C53 C35 N7 123(2) . . ?
C53 C35 C70 119(2) . . ?
N7 C35 C70 118(2) . . ?
C67 C36 C55 125(2) . . ?
C67 C36 C101 121(2) . . ?
C55 C36 C101 114(2) . . ?
C117 C37 C82 127(3) . . ?
C117 C37 C85 116(2) . . ?
C82 C37 C85 116(2) . . ?
C104 C38 C79 117(2) . . ?
C104 C38 H01V 121.7 . . ?
C79 C38 H01V 121.7 . . ?
C1S O1S C4S 88(3) . . ?
C2S C1S O1S 119(3) . . ?
C2S C1S H1S 120.7 . . ?
O1S C1S H1S 120.7 . . ?
C18 C39 C62 121(2) . . ?
C18 C39 H01W 119.4 . . ?
C62 C39 H01W 119.4 . . ?
C69 C40 C67 123(2) . . ?
C69 C40 H01X 118.6 . . ?
C67 C40 H01X 118.6 . . ?
C76 C41 C30 121(2) . . ?
C76 C41 H01Y 119.4 . . ?
C30 C41 H01Y 119.4 . . ?
N6 C42 C2 132(2) . . ?
N6 C42 H01Z 114.2 . . ?
C2 C42 H01Z 114.2 . . ?
C21 C43 C5 121(2) . . ?
C21 C43 H020 119.7 . . ?
C5 C43 H020 119.7 . . ?
C57 C44 C45 118(2) . . ?
C57 C44 H021 120.8 . . ?
C45 C44 H021 120.8 . . ?
C44 C45 C77 124(2) . . ?
C44 C45 C46 119(2) . . ?
C77 C45 C46 117(2) . . ?
C92 C46 C45 118(2) . . ?
C92 C46 H023 121.2 . . ?
C45 C46 H023 121.2 . . ?
C14 C47 C10 124(2) . . ?
C14 C47 H024 117.8 . . ?
C10 C47 H024 117.8 . . ?
O1 C48 C58 125(2) . . ?
O1 C48 C23 120(2) . . ?
C58 C48 C23 115(2) . . ?
C13 C49 C29 118(2) . . ?
C13 C49 H026 120.8 . . ?
C29 C49 H026 120.8 . . ?
C32 C50 C20 124(2) . . ?
C32 C50 H027 118.0 . . ?
C20 C50 H027 118.0 . . ?
C3S C4S O1S 121(3) . . ?
C3S C4S H4S 119.5 . . ?
O1S C4S H4S 119.5 . . ?
C33 C51 C83 119(2) . . ?
C33 C51 H028 120.7 . . ?
C83 C51 H028 120.7 . . ?
C98 C52 C32 120(3) . . ?
C98 C52 H029 120.0 . . ?
C32 C52 H029 120.0 . . ?
C35 C53 C88 122(2) . . ?
C35 C53 H02A 119.2 . . ?
C88 C53 H02A 119.2 . . ?
O7 C54 C28 123(2) . . ?
O7 C54 C84 119(2) . . ?
C28 C54 C84 118(2) . . ?
C68 C55 C36 128(2) . . ?
C68 C55 C72 114(2) . . ?
C36 C55 C72 118(2) . . ?
C63 C56 N2 120(2) . . ?
C63 C56 C65 118(2) . . ?
N2 C56 C65 121(2) . . ?
C44 C57 C11 122(2) . . ?
C44 C57 H02E 119.0 . . ?
C11 C57 H02E 119.0 . . ?
C85 C58 C48 123(2) . . ?
C85 C58 C99 116(2) . . ?
C48 C58 C99 120(2) . . ?
C11 C59 C77 121(2) . . ?
C11 C59 C25 122(2) . . ?
C77 C59 C25 116(2) . . ?
C28 C60 C86 119(2) . . ?
C28 C60 C78 126(2) . . ?
C86 C60 C78 115(2) . . ?
C21 C61 C19 118(2) . . ?
C21 C61 H02I 120.9 . . ?
C19 C61 H02I 120.9 . . ?
C16 C62 C39 118(2) . . ?
C16 C62 H02J 120.8 . . ?
C39 C62 H02J 120.8 . . ?
C56 C63 C108 123(2) . . ?
C56 C63 N1 114(2) . . ?
C108 C63 N1 122(2) . . ?
N11 C64 N12 115(2) . . ?
N11 C64 C87 126(3) . . ?
N12 C64 C87 119(2) . . ?
C93 C65 C56 117(2) . . ?
C93 C65 H02M 121.7 . . ?
C56 C65 H02M 121.7 . . ?
C71 C66 C14 123(2) . . ?
C71 C66 H02N 118.3 . . ?
C14 C66 H02N 118.3 . . ?
O8 C67 C36 125(2) . . ?
O8 C67 C40 121(2) . . ?
C36 C67 C40 115(2) . . ?
C118 C68 C55 124(2) . . ?
C118 C68 H02P 118.0 . . ?
C55 C68 H02P 118.0 . . ?
C40 C69 C72 125(2) . . ?
C40 C69 H02Q 117.7 . . ?
C72 C69 H02Q 117.7 . . ?
C112 C70 N8 126(2) . . ?
C112 C70 C35 118(2) . . ?
N8 C70 C35 116(2) . . ?
C66 C71 C7 119(2) . . ?
C66 C71 H02S 120.7 . . ?
C7 C71 H02S 120.7 . . ?
C1S C2S C3S 105(4) . . ?
C1S C2S H2S 127.4 . . ?
C3S C2S H2S 127.4 . . ?
C100 C72 C69 125(2) . . ?
C100 C72 C55 120(2) . . ?
C69 C72 C55 115(2) . . ?
C85 C73 C89 121(3) . . ?
C85 C73 H02U 119.7 . . ?
C89 C73 H02U 119.7 . . ?
N8 C74 C28 126(3) . . ?
N8 C74 H02V 116.8 . . ?
C28 C74 H02V 116.8 . . ?
C90 C75 C24 125(3) . . ?
C90 C75 H02W 117.5 . . ?
C24 C75 H02W 117.5 . . ?
C15 C76 C41 121(2) . . ?
C15 C76 H02X 119.4 . . ?
C41 C76 H02X 119.4 . . ?
C102 C77 C45 120(2) . . ?
C102 C77 C59 124(2) . . ?
C45 C77 C59 115(2) . . ?
C96 C78 C60 122(3) . . ?
C96 C78 H02Z 119.0 . . ?
C60 C78 H02Z 119.0 . . ?
C32 C79 C38 120(2) . . ?
C32 C79 C2 120(2) . . ?
C38 C79 C2 119(2) . . ?
C93 C80 C108 121(2) . . ?
C93 C80 H031 119.5 . . ?
C108 C80 H031 119.5 . . ?
C84 C81 C86 122(3) . . ?
C84 C81 H032 119.1 . . ?
C86 C81 H032 119.1 . . ?
C23 C82 C37 128(3) . . ?
C23 C82 H033 116.2 . . ?
C37 C82 H033 116.2 . . ?
C22 C83 C51 121(3) . . ?
C22 C83 H034 119.6 . . ?
C51 C83 H034 119.6 . . ?
C81 C84 C54 120(3) . . ?
C81 C84 H035 119.8 . . ?
C54 C84 H035 119.8 . . ?
C73 C85 C58 124(2) . . ?
C73 C85 C37 119(2) . . ?
C58 C85 C37 117(2) . . ?
C81 C86 C95 121(3) . . ?
C81 C86 C60 118(3) . . ?
C95 C86 C60 120(3) . . ?
C64 C87 C103 122(3) . . ?
C64 C87 H5 119.0 . . ?
C103 C87 H5 119.0 . . ?
C113 C88 C53 119(3) . . ?
C113 C88 H039 120.3 . . ?
C53 C88 H039 120.3 . . ?
C107 C89 C73 122(3) . . ?
C107 C89 H03A 118.9 . . ?
C73 C89 H03A 118.9 . . ?
C75 C90 C91 119(2) . . ?
C75 C90 H03B 120.7 . . ?
C91 C90 H03B 120.7 . . ?
C17 C91 C90 121(2) . . ?
C17 C91 C109 119(2) . . ?
C90 C91 C109 120(2) . . ?
C97 C92 C46 125(3) . . ?
C97 C92 H03E 117.4 . . ?
C46 C92 H03E 117.4 . . ?
C65 C93 C80 124(3) . . ?
C65 C93 H03F 118.2 . . ?
C80 C93 H03F 118.2 . . ?
C110 C94 C17 121(3) . . ?
C110 C94 H03G 119.7 . . ?
C17 C94 H03G 119.7 . . ?
C114 C95 C86 120(3) . . ?
C114 C95 H03H 120.0 . . ?
C86 C95 H03H 120.0 . . ?
C78 C96 C114 121(3) . . ?
C78 C96 H03I 119.7 . . ?
C114 C96 H03I 119.7 . . ?
C92 C97 C102 119(3) . . ?
C92 C97 H03J 120.6 . . ?
C102 C97 H03J 120.6 . . ?
C52 C98 C104 121(3) . . ?
C52 C98 H03K 119.3 . . ?
C104 C98 H03K 119.3 . . ?
N1 C99 C58 125(3) . . ?
N1 C99 H03L 117.4 . . ?
C58 C99 H03L 117.4 . . ?
C72 C100 C115 124(3) . . ?
C72 C100 H03M 117.9 . . ?
C115 C100 H03M 117.9 . . ?
N7 C101 C36 125(2) . . ?
N7 C101 H03N 117.7 . . ?
C36 C101 H03N 117.7 . . ?
C77 C102 C97 121(3) . . ?
C77 C102 H03O 119.6 . . ?
C97 C102 H03O 119.6 . . ?
C87 C103 C106 119(3) . . ?
C87 C103 H03P 120.6 . . ?
C106 C103 H03P 120.6 . . ?
C38 C104 C98 122(3) . . ?
C38 C104 H03Q 118.8 . . ?
C98 C104 H03Q 118.8 . . ?
C106 C105 N12 120(3) . . ?
C106 C105 H03R 119.8 . . ?
N12 C105 H03R 119.8 . . ?
C105 C106 C103 118(3) . . ?
C105 C106 H03S 120.8 . . ?
C103 C106 H03S 120.8 . . ?
C4S C3S C2S 107(4) . . ?
C4S C3S H3S 126.4 . . ?
C2S C3S H3S 126.4 . . ?
C117 C107 C89 117(3) . . ?
C117 C107 H03T 121.6 . . ?
C89 C107 H03T 121.6 . . ?
C80 C108 C63 117(2) . . ?
C80 C108 H03U 121.6 . . ?
C63 C108 H03U 121.6 . . ?
C111 C109 C91 120(3) . . ?
C111 C109 H03V 120.2 . . ?
C91 C109 H03V 120.2 . . ?
C94 C110 C111 123(3) . . ?
C94 C110 H03W 118.7 . . ?
C111 C110 H03W 118.7 . . ?
C109 C111 C110 120(3) . . ?
C109 C111 H03X 120.0 . . ?
C110 C111 H03X 120.0 . . ?
C70 C112 C113 123(3) . . ?
C70 C112 H03Y 118.7 . . ?
C113 C112 H03Y 118.7 . . ?
C88 C113 C112 119(3) . . ?
C88 C113 H03Z 120.3 . . ?
C112 C113 H03Z 120.3 . . ?
C95 C114 C96 121(3) . . ?
C95 C114 H040 119.7 . . ?
C96 C114 H040 119.7 . . ?
C100 C115 C118 116(3) . . ?
C100 C115 H041 122.2 . . ?
C118 C115 H041 122.2 . . ?
N14 C116 C121 128(4) . . ?
N14 C116 N13 113(3) . . ?
C121 C116 N13 119(4) . . ?
C37 C117 C107 125(3) . . ?
C37 C117 H043 117.5 . . ?
C107 C117 H043 117.5 . . ?
C68 C118 C115 121(3) . . ?
C68 C118 H046 119.5 . . ?
C115 C118 H046 119.5 . . ?
N14 C119 C120 128(4) . . ?
N14 C119 H049 116.1 . . ?
C120 C119 H049 116.1 . . ?
C119 C120 C122 122(4) . . ?
C119 C120 H04A 118.8 . . ?
C122 C120 H04A 118.8 . . ?
C116 C121 C122 116(4) . . ?
C116 C121 H4 122.2 . . ?
C122 C121 H4 122.2 . . ?
C120 C122 C121 115(3) . . ?
C120 C122 H04D 122.6 . . ?
C121 C122 H04D 122.6 . . ?

_refine_diff_density_max         1.498
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.182

