# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 
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data_mo_d8v4508_0m
_database_code_depnum_ccdc_archive 'CCDC 2428518'
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Shh@chem.ku.dk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H60 N7 O3 Y'
_chemical_formula_sum            'C57 H60 N7 O3 Y'
_chemical_formula_weight         980.03
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5882(6)
_cell_length_b                   19.6767(11)
_cell_length_c                   21.2236(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5257.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    80
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.205
_shelx_estimated_absorpt_T_min   0.039
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1125 before and 0.0851 after correction. The Ratio of minimum to maximum transmission is 0.7049. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2056
_exptl_crystal_preparation       'described in paper'
_exptl_crystal_recrystallization_method 'described in paper'
_exptl_crystal_size_max          8
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46974
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      80
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                8491
_reflns_number_total             9881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C017(H017), C019(H019)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00U(H00C,H00E), C00W(H00F,H00G), C011(H01A,H01B), C018(H01C,
 H01D), C01O(H01W,H01X)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00X(H00X), C00Z(H00Z), C015(H015), C016(H016),
 C01A(H01E), C01D(H01I), C01F(H01J), C01G(H01K), C01H(H01L), C01J(H01P),
 C01K(H01Q), C01M(H01U), C01N(H01V), C01P(H01Y), C01Q(H01Z), C01R(H01),
 C01S(H1), C01T(H2), C01W(H5)
2.d Idealised Me refined as rotating group:
 C00Y(H00I,H00J,H00K), C01B(H01F,H01G,H01H), C01I(H01M,H01N,H01O), C01L(H01R,
 H01S,H01T), C01U(H3,H,HA), C01V(H4,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.55669(2) 0.30201(2) 0.45831(2) 0.01664(8) Uani 1 1 d . . . . .
O002 O 0.41658(16) 0.33692(11) 0.50904(11) 0.0199(5) Uani 1 1 d . . . . .
O003 O 0.65111(15) 0.30379(11) 0.54414(11) 0.0208(5) Uani 1 1 d . . . . .
O004 O 0.58900(16) 0.40802(11) 0.43662(12) 0.0205(6) Uani 1 1 d . . . . .
N005 N 0.71877(19) 0.30346(15) 0.39576(13) 0.0196(6) Uani 1 1 d . . . . .
N006 N 0.4177(2) 0.31559(14) 0.37821(14) 0.0210(7) Uani 1 1 d . . . . .
N007 N 0.5398(2) 0.60760(12) 0.46783(15) 0.0235(7) Uani 1 1 d . . . . .
N008 N 0.52783(19) 0.19171(14) 0.51133(15) 0.0242(7) Uani 1 1 d . . . . .
N009 N 0.3317(2) 0.45249(14) 0.65631(14) 0.0211(7) Uani 1 1 d . . . . .
N00A N 0.7465(2) 0.43301(16) 0.68061(16) 0.0281(7) Uani 1 1 d . . . . .
N00B N 0.5585(2) 0.20154(14) 0.37710(14) 0.0252(6) Uani 1 1 d . . . . .
C00C C 0.6783(2) 0.32242(16) 0.65246(17) 0.0199(8) Uani 1 1 d . . . . .
C00D C 0.3939(3) 0.44476(17) 0.71486(17) 0.0221(8) Uani 1 1 d . . . . .
H00D H 0.465881 0.426513 0.704218 0.027 Uiso 1 1 calc R U . . .
C00E C 0.7591(2) 0.42470(17) 0.38956(17) 0.0191(7) Uani 1 1 d . . . . .
C00F C 0.3080(2) 0.39693(17) 0.43528(17) 0.0190(8) Uani 1 1 d . . . . .
C00G C 0.3204(2) 0.43233(15) 0.54462(18) 0.0182(7) Uani 1 1 d . . . . .
C00H C 0.3703(2) 0.42600(16) 0.60667(17) 0.0193(7) Uani 1 1 d . . . . .
H00H H 0.434562 0.400934 0.610010 0.023 Uiso 1 1 calc R U . . .
C00I C 0.3514(2) 0.38694(17) 0.49637(17) 0.0198(8) Uani 1 1 d . . . . .
C00J C 0.6402(2) 0.28285(16) 0.60186(18) 0.0188(8) Uani 1 1 d . . . . .
C00K C 0.6635(2) 0.44877(17) 0.41768(16) 0.0173(7) Uani 1 1 d . . . . .
C00L C 0.7185(2) 0.39150(17) 0.63856(18) 0.0220(8) Uani 1 1 d . . . . .
H00L H 0.723446 0.405248 0.595755 0.026 Uiso 1 1 calc R U . . .
C00M C 0.8353(3) 0.47125(17) 0.36887(18) 0.0240(8) Uani 1 1 d . . . . .
H00M H 0.898424 0.454296 0.349978 0.029 Uiso 1 1 calc R U . . .
C00N C 0.8233(3) 0.54092(18) 0.37462(19) 0.0259(8) Uani 1 1 d . . . . .
C00O C 0.2335(3) 0.44868(18) 0.42564(18) 0.0230(8) Uani 1 1 d . . . . .
H00O H 0.203262 0.453832 0.384905 0.028 Uiso 1 1 calc R U . . .
C00P C 0.6759(3) 0.29833(19) 0.71381(17) 0.0262(8) Uani 1 1 d . . . . .
H00P H 0.704160 0.325551 0.746746 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.7491(3) 0.23428(17) 0.37630(19) 0.0248(8) Uani 1 1 d . . . . .
H00A H 0.762771 0.205698 0.413817 0.030 Uiso 1 1 calc R U . . .
H00B H 0.814489 0.235706 0.350454 0.030 Uiso 1 1 calc R U . . .
C00R C 0.2471(2) 0.48355(17) 0.53214(18) 0.0228(8) Uani 1 1 d . . . . .
H00R H 0.227063 0.513402 0.565252 0.027 Uiso 1 1 calc R U . . .
C00S C 0.5514(3) 0.54628(14) 0.45106(16) 0.0198(7) Uani 1 1 d . . . . .
H00S H 0.493859 0.515699 0.456811 0.024 Uiso 1 1 calc R U . . .
C00T C 0.7776(3) 0.35334(18) 0.37804(18) 0.0215(8) Uani 1 1 d . . . . .
H00T H 0.839753 0.342065 0.354920 0.026 Uiso 1 1 calc R U . . .
C00U C 0.4853(3) 0.13896(17) 0.4695(2) 0.0307(9) Uani 1 1 d . . . . .
H00C H 0.411595 0.150302 0.456988 0.037 Uiso 1 1 calc R U . . .
H00E H 0.484603 0.094503 0.491328 0.037 Uiso 1 1 calc R U . . .
C00V C 0.6502(2) 0.52044(16) 0.42308(17) 0.0195(7) Uani 1 1 d . . . . .
C00W C 0.6579(3) 0.2050(2) 0.33821(19) 0.0294(9) Uani 1 1 d . . . . .
H00F H 0.645255 0.233735 0.300677 0.035 Uiso 1 1 calc R U . . .
H00G H 0.676969 0.158809 0.323521 0.035 Uiso 1 1 calc R U . . .
C00X C 0.5464(3) 0.17539(16) 0.56878(19) 0.0250(8) Uani 1 1 d . . . . .
H00X H 0.529330 0.130268 0.581075 0.030 Uiso 1 1 calc R U . . .
C00Y C 0.4060(3) 0.51516(18) 0.7440(2) 0.0291(9) Uani 1 1 d . . . . .
H00I H 0.448111 0.544032 0.715857 0.044 Uiso 1 1 calc R U . . .
H00J H 0.442058 0.511262 0.784776 0.044 Uiso 1 1 calc R U . . .
H00K H 0.335662 0.535429 0.750116 0.044 Uiso 1 1 calc R U . . .
C00Z C 0.3365(3) 0.35500(17) 0.38153(18) 0.0214(8) Uani 1 1 d . . . . .
H00Z H 0.291257 0.356897 0.345756 0.026 Uiso 1 1 calc R U . . .
C010 C 0.5909(2) 0.21944(16) 0.61665(18) 0.0226(8) Uani 1 1 d . . . . .
C011 C 0.5563(3) 0.13565(16) 0.41169(19) 0.0318(9) Uani 1 1 d . . . . .
H01A H 0.629427 0.123633 0.424842 0.038 Uiso 1 1 calc R U . . .
H01B H 0.530350 0.099481 0.383164 0.038 Uiso 1 1 calc R U . . .
C012 C 0.6321(3) 0.23410(19) 0.72834(19) 0.0301(9) Uani 1 1 d . . . . .
C013 C 0.2021(2) 0.49251(18) 0.47277(18) 0.0255(9) Uani 1 1 d . . . . .
C014 C 0.4071(2) 0.69777(19) 0.48455(17) 0.0251(8) Uani 1 1 d . . . . .
C015 C 0.5895(3) 0.1971(2) 0.67927(18) 0.0287(8) Uani 1 1 d . . . . .
H015 H 0.557695 0.154462 0.688399 0.034 Uiso 1 1 calc R U . . .
C016 C 0.7291(3) 0.56360(18) 0.40170(18) 0.0244(8) Uani 1 1 d . . . . .
H016 H 0.718416 0.611198 0.405717 0.029 Uiso 1 1 calc R U . . .
C017 C 0.4384(3) 0.62461(16) 0.49753(17) 0.0250(8) Uani 1 1 d . . . . .
H017 H 0.381964 0.593724 0.480799 0.030 Uiso 1 1 calc R U . . .
C018 C 0.4639(3) 0.20555(18) 0.33536(19) 0.0301(9) Uani 1 1 d . . . . .
H01C H 0.402431 0.184181 0.356667 0.036 Uiso 1 1 calc R U . . .
H01D H 0.478007 0.179962 0.296078 0.036 Uiso 1 1 calc R U . . .
C019 C 0.7802(3) 0.50041(18) 0.6587(2) 0.0284(9) Uani 1 1 d . . . . .
H019 H 0.786529 0.499782 0.611748 0.034 Uiso 1 1 calc R U . . .
C01A C 0.2419(3) 0.41042(19) 0.78699(18) 0.0297(9) Uani 1 1 d . . . . .
H01E H 0.211002 0.453896 0.780425 0.036 Uiso 1 1 calc R U . . .
C01B C 0.9047(3) 0.5906(2) 0.3498(2) 0.0404(11) Uani 1 1 d . . . . .
H01F H 0.976126 0.571884 0.355900 0.061 Uiso 1 1 calc R U . . .
H01G H 0.898490 0.633703 0.372647 0.061 Uiso 1 1 calc R U . . .
H01H H 0.892337 0.598421 0.304806 0.061 Uiso 1 1 calc R U . . .
C01C C 0.8868(3) 0.51899(17) 0.68694(18) 0.0236(8) Uani 1 1 d . . . . .
C01D C 1.0664(3) 0.55768(19) 0.6748(2) 0.0367(10) Uani 1 1 d . . . . .
H01I H 1.123639 0.570150 0.647978 0.044 Uiso 1 1 calc R U . . .
C01E C 0.3377(3) 0.39500(17) 0.75814(17) 0.0231(8) Uani 1 1 d . . . . .
C01F C 0.3071(3) 0.7207(2) 0.5008(2) 0.0367(10) Uani 1 1 d . . . . .
H01J H 0.257909 0.690145 0.519429 0.044 Uiso 1 1 calc R U . . .
C01G C 0.9705(3) 0.53756(17) 0.64892(19) 0.0299(9) Uani 1 1 d . . . . .
H01K H 0.962283 0.536571 0.604432 0.036 Uiso 1 1 calc R U . . .
C01H C 0.2771(3) 0.7877(2) 0.4903(2) 0.0416(11) Uani 1 1 d . . . . .
H01L H 0.207925 0.802445 0.501823 0.050 Uiso 1 1 calc R U . . .
C01I C 0.6951(3) 0.5520(2) 0.6778(2) 0.0414(11) Uani 1 1 d . . . . .
H01M H 0.628122 0.540948 0.656591 0.062 Uiso 1 1 calc R U . . .
H01N H 0.717875 0.597741 0.665502 0.062 Uiso 1 1 calc R U . . .
H01O H 0.684717 0.550357 0.723545 0.062 Uiso 1 1 calc R U . . .
C01J C 0.9017(3) 0.5191(2) 0.7522(2) 0.0321(9) Uani 1 1 d . . . . .
H01P H 0.845619 0.504995 0.779188 0.039 Uiso 1 1 calc R U . . .
C01K C 0.9973(3) 0.5396(2) 0.7778(2) 0.0381(10) Uani 1 1 d . . . . .
H01Q H 1.006433 0.539889 0.822199 0.046 Uiso 1 1 calc R U . . .
C01L C 0.1219(3) 0.54840(19) 0.4604(2) 0.0372(9) Uani 1 1 d . . . . .
H01R H 0.141473 0.572891 0.421935 0.056 Uiso 1 1 calc R U . . .
H01S H 0.121216 0.580049 0.496079 0.056 Uiso 1 1 calc R U . . .
H01T H 0.051113 0.528404 0.455284 0.056 Uiso 1 1 calc R U . . .
C01M C 0.3463(3) 0.8323(2) 0.4637(3) 0.0492(12) Uani 1 1 d . . . . .
H01U H 0.326639 0.878445 0.457875 0.059 Uiso 1 1 calc R U . . .
C01N C 1.0793(3) 0.5597(2) 0.7392(2) 0.0364(10) Uani 1 1 d . . . . .
H01V H 1.144448 0.574820 0.756929 0.044 Uiso 1 1 calc R U . . .
C01O C 0.4369(3) 0.27881(17) 0.31914(17) 0.0271(8) Uani 1 1 d . . . . .
H01W H 0.496498 0.300008 0.295870 0.033 Uiso 1 1 calc R U . . .
H01X H 0.372798 0.280420 0.292188 0.033 Uiso 1 1 calc R U . . .
C01P C 0.2342(4) 0.2999(3) 0.8343(2) 0.0499(12) Uani 1 1 d . . . . .
H01Y H 0.198436 0.267305 0.859611 0.060 Uiso 1 1 calc R U . . .
C01Q C 0.4755(3) 0.74311(18) 0.4557(2) 0.0403(10) Uani 1 1 d . . . . .
H01Z H 0.544013 0.728394 0.442790 0.048 Uiso 1 1 calc R U . . .
C01R C 0.1902(4) 0.3639(2) 0.8252(2) 0.0424(11) Uani 1 1 d . . . . .
H01 H 0.125052 0.375671 0.845026 0.051 Uiso 1 1 calc R U . . .
C01S C 0.3809(3) 0.33084(19) 0.7684(2) 0.0331(10) Uani 1 1 d . . . . .
H1 H 0.446486 0.318867 0.749210 0.040 Uiso 1 1 calc R U . . .
C01T C 0.3286(4) 0.2841(2) 0.8067(2) 0.0466(12) Uani 1 1 d . . . . .
H2 H 0.359289 0.240584 0.813737 0.056 Uiso 1 1 calc R U . . .
C01U C 0.4500(4) 0.61312(19) 0.56877(19) 0.0398(10) Uani 1 1 d . . . . .
H3 H 0.464414 0.564969 0.576896 0.060 Uiso 1 1 calc R U . . .
H H 0.384013 0.626362 0.590007 0.060 Uiso 1 1 calc R U . . .
HA H 0.508855 0.640684 0.584856 0.060 Uiso 1 1 calc R U . . .
C01V C 0.6325(4) 0.2088(2) 0.7953(2) 0.0482(12) Uani 1 1 d . . . . .
H4 H 0.705897 0.201451 0.809059 0.072 Uiso 1 1 calc R U . . .
HB H 0.593229 0.165826 0.797696 0.072 Uiso 1 1 calc R U . . .
HC H 0.598565 0.242504 0.822637 0.072 Uiso 1 1 calc R U . . .
C01W C 0.4448(3) 0.81001(18) 0.4454(2) 0.0506(12) Uani 1 1 d . . . . .
H5 H 0.492517 0.840646 0.425505 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 O002 2.178(2) . ?
Y001 O003 2.175(2) . ?
Y001 O004 2.175(2) . ?
Y001 N005 2.434(3) . ?
Y001 N006 2.454(3) . ?
Y001 N008 2.472(3) . ?
Y001 N00B 2.623(3) . ?
O002 C00I 1.309(4) . ?
O003 C00J 1.300(4) . ?
O004 C00K 1.298(4) . ?
N005 C00Q 1.473(4) . ?
N005 C00T 1.286(4) . ?
N006 C00Z 1.285(4) . ?
N006 C01O 1.468(4) . ?
N007 C00S 1.266(4) . ?
N007 C017 1.462(5) . ?
N008 C00U 1.467(4) . ?
N008 C00X 1.282(4) . ?
N009 C00D 1.477(4) . ?
N009 C00H 1.272(4) . ?
N00A C00L 1.260(5) . ?
N00A C019 1.468(5) . ?
N00B C00W 1.501(4) . ?
N00B C011 1.490(4) . ?
N00B C018 1.486(4) . ?
C00C C00J 1.411(5) . ?
C00C C00L 1.480(5) . ?
C00C C00P 1.386(5) . ?
C00D H00D 1.0000 . ?
C00D C00Y 1.525(5) . ?
C00D C01E 1.518(5) . ?
C00E C00K 1.424(4) . ?
C00E C00M 1.397(4) . ?
C00E C00T 1.444(5) . ?
C00F C00I 1.421(5) . ?
C00F C00O 1.399(5) . ?
C00F C00Z 1.453(5) . ?
C00G C00H 1.464(5) . ?
C00G C00I 1.414(5) . ?
C00G C00R 1.392(4) . ?
C00H H00H 0.9500 . ?
C00J C010 1.428(4) . ?
C00K C00V 1.425(5) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00N 1.385(5) . ?
C00N C016 1.391(5) . ?
C00N C01B 1.511(5) . ?
C00O H00O 0.9500 . ?
C00O C013 1.379(5) . ?
C00P H00P 0.9500 . ?
C00P C012 1.413(5) . ?
C00Q H00A 0.9900 . ?
C00Q H00B 0.9900 . ?
C00Q C00W 1.517(5) . ?
C00R H00R 0.9500 . ?
C00R C013 1.393(5) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.469(4) . ?
C00T H00T 0.9500 . ?
C00U H00C 0.9900 . ?
C00U H00E 0.9900 . ?
C00U C011 1.520(5) . ?
C00V C016 1.383(5) . ?
C00W H00F 0.9900 . ?
C00W H00G 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C010 1.448(5) . ?
C00Y H00I 0.9800 . ?
C00Y H00J 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 C015 1.400(5) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 C015 1.379(5) . ?
C012 C01V 1.506(6) . ?
C013 C01L 1.516(4) . ?
C014 C017 1.518(5) . ?
C014 C01F 1.381(5) . ?
C014 C01Q 1.383(5) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 1.0000 . ?
C017 C01U 1.536(5) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01O 1.520(5) . ?
C019 H019 1.0000 . ?
C019 C01C 1.514(5) . ?
C019 C01I 1.531(5) . ?
C01A H01E 0.9500 . ?
C01A C01E 1.386(5) . ?
C01A C01R 1.386(5) . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01C C01G 1.376(5) . ?
C01C C01J 1.398(6) . ?
C01D H01I 0.9500 . ?
C01D C01G 1.385(5) . ?
C01D C01N 1.378(6) . ?
C01E C01S 1.392(5) . ?
C01F H01J 0.9500 . ?
C01F C01H 1.389(5) . ?
C01G H01K 0.9500 . ?
C01H H01L 0.9500 . ?
C01H C01M 1.359(6) . ?
C01I H01M 0.9800 . ?
C01I H01N 0.9800 . ?
C01I H01O 0.9800 . ?
C01J H01P 0.9500 . ?
C01J C01K 1.380(5) . ?
C01K H01Q 0.9500 . ?
C01K C01N 1.375(6) . ?
C01L H01R 0.9800 . ?
C01L H01S 0.9800 . ?
C01L H01T 0.9800 . ?
C01M H01U 0.9500 . ?
C01M C01W 1.371(6) . ?
C01N H01V 0.9500 . ?
C01O H01W 0.9900 . ?
C01O H01X 0.9900 . ?
C01P H01Y 0.9500 . ?
C01P C01R 1.389(6) . ?
C01P C01T 1.361(6) . ?
C01Q H01Z 0.9500 . ?
C01Q C01W 1.389(5) . ?
C01R H01 0.9500 . ?
C01S H1 0.9500 . ?
C01S C01T 1.394(6) . ?
C01T H2 0.9500 . ?
C01U H3 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V H4 0.9800 . ?
C01V HB 0.9800 . ?
C01V HC 0.9800 . ?
C01W H5 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
O002 Y001 N005 160.87(9) . . ?
O002 Y001 N006 74.38(9) . . ?
O002 Y001 N008 86.15(9) . . ?
O002 Y001 N00B 124.72(9) . . ?
O003 Y001 O002 91.34(8) . . ?
O003 Y001 N005 89.91(9) . . ?
O003 Y001 N006 165.43(9) . . ?
O003 Y001 N008 73.33(9) . . ?
O003 Y001 N00B 123.90(8) . . ?
O004 Y001 O002 87.34(8) . . ?
O004 Y001 O003 93.41(9) . . ?
O004 Y001 N005 73.54(9) . . ?
O004 Y001 N006 83.24(9) . . ?
O004 Y001 N008 165.07(10) . . ?
O004 Y001 N00B 125.62(9) . . ?
N005 Y001 N006 102.62(9) . . ?
N005 Y001 N008 112.44(9) . . ?
N005 Y001 N00B 69.11(9) . . ?
N006 Y001 N008 107.83(9) . . ?
N006 Y001 N00B 68.46(9) . . ?
N008 Y001 N00B 68.81(10) . . ?
C00I O002 Y001 130.0(2) . . ?
C00J O003 Y001 136.59(19) . . ?
C00K O004 Y001 142.5(2) . . ?
C00Q N005 Y001 111.0(2) . . ?
C00T N005 Y001 130.6(2) . . ?
C00T N005 C00Q 118.3(3) . . ?
C00Z N006 Y001 126.5(2) . . ?
C00Z N006 C01O 118.4(3) . . ?
C01O N006 Y001 114.9(2) . . ?
C00S N007 C017 116.1(3) . . ?
C00U N008 Y001 113.5(2) . . ?
C00X N008 Y001 128.8(2) . . ?
C00X N008 C00U 117.7(3) . . ?
C00H N009 C00D 116.9(3) . . ?
C00L N00A C019 116.3(3) . . ?
C00W N00B Y001 109.5(2) . . ?
C011 N00B Y001 109.4(2) . . ?
C011 N00B C00W 109.0(3) . . ?
C018 N00B Y001 110.18(19) . . ?
C018 N00B C00W 109.8(3) . . ?
C018 N00B C011 109.0(3) . . ?
C00J C00C C00L 118.1(3) . . ?
C00P C00C C00J 121.2(3) . . ?
C00P C00C C00L 120.6(3) . . ?
N009 C00D H00D 109.1 . . ?
N009 C00D C00Y 107.5(3) . . ?
N009 C00D C01E 109.2(3) . . ?
C00Y C00D H00D 109.1 . . ?
C01E C00D H00D 109.1 . . ?
C01E C00D C00Y 112.8(3) . . ?
C00K C00E C00T 122.0(3) . . ?
C00M C00E C00K 119.6(3) . . ?
C00M C00E C00T 118.3(3) . . ?
C00I C00F C00Z 122.9(3) . . ?
C00O C00F C00I 119.5(3) . . ?
C00O C00F C00Z 117.7(3) . . ?
C00I C00G C00H 118.6(3) . . ?
C00R C00G C00H 121.1(3) . . ?
C00R C00G C00I 120.2(3) . . ?
N009 C00H C00G 123.1(3) . . ?
N009 C00H H00H 118.5 . . ?
C00G C00H H00H 118.5 . . ?
O002 C00I C00F 122.2(3) . . ?
O002 C00I C00G 120.0(3) . . ?
C00G C00I C00F 117.9(3) . . ?
O003 C00J C00C 120.4(3) . . ?
O003 C00J C010 122.0(3) . . ?
C00C C00J C010 117.6(3) . . ?
O004 C00K C00E 122.4(3) . . ?
O004 C00K C00V 120.1(3) . . ?
C00E C00K C00V 117.5(3) . . ?
N00A C00L C00C 123.4(3) . . ?
N00A C00L H00L 118.3 . . ?
C00C C00L H00L 118.3 . . ?
C00E C00M H00M 118.5 . . ?
C00N C00M C00E 123.1(3) . . ?
C00N C00M H00M 118.5 . . ?
C00M C00N C016 116.6(3) . . ?
C00M C00N C01B 122.4(3) . . ?
C016 C00N C01B 121.0(3) . . ?
C00F C00O H00O 118.6 . . ?
C013 C00O C00F 122.8(3) . . ?
C013 C00O H00O 118.6 . . ?
C00C C00P H00P 119.3 . . ?
C00C C00P C012 121.3(4) . . ?
C012 C00P H00P 119.3 . . ?
N005 C00Q H00A 110.2 . . ?
N005 C00Q H00B 110.2 . . ?
N005 C00Q C00W 107.8(3) . . ?
H00A C00Q H00B 108.5 . . ?
C00W C00Q H00A 110.2 . . ?
C00W C00Q H00B 110.2 . . ?
C00G C00R H00R 118.9 . . ?
C00G C00R C013 122.2(3) . . ?
C013 C00R H00R 118.9 . . ?
N007 C00S H00S 118.6 . . ?
N007 C00S C00V 122.8(3) . . ?
C00V C00S H00S 118.6 . . ?
N005 C00T C00E 126.9(3) . . ?
N005 C00T H00T 116.6 . . ?
C00E C00T H00T 116.6 . . ?
N008 C00U H00C 110.2 . . ?
N008 C00U H00E 110.2 . . ?
N008 C00U C011 107.7(3) . . ?
H00C C00U H00E 108.5 . . ?
C011 C00U H00C 110.2 . . ?
C011 C00U H00E 110.2 . . ?
C00K C00V C00S 118.3(3) . . ?
C016 C00V C00K 119.8(3) . . ?
C016 C00V C00S 121.9(3) . . ?
N00B C00W C00Q 110.8(3) . . ?
N00B C00W H00F 109.5 . . ?
N00B C00W H00G 109.5 . . ?
C00Q C00W H00F 109.5 . . ?
C00Q C00W H00G 109.5 . . ?
H00F C00W H00G 108.1 . . ?
N008 C00X H00X 117.0 . . ?
N008 C00X C010 126.0(3) . . ?
C010 C00X H00X 117.0 . . ?
C00D C00Y H00I 109.5 . . ?
C00D C00Y H00J 109.5 . . ?
C00D C00Y H00K 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
H00I C00Y H00K 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
N006 C00Z C00F 125.6(3) . . ?
N006 C00Z H00Z 117.2 . . ?
C00F C00Z H00Z 117.2 . . ?
C00J C010 C00X 122.5(3) . . ?
C015 C010 C00J 119.2(4) . . ?
C015 C010 C00X 118.3(3) . . ?
N00B C011 C00U 111.8(3) . . ?
N00B C011 H01A 109.3 . . ?
N00B C011 H01B 109.3 . . ?
C00U C011 H01A 109.3 . . ?
C00U C011 H01B 109.3 . . ?
H01A C011 H01B 107.9 . . ?
C00P C012 C01V 120.1(4) . . ?
C015 C012 C00P 117.3(4) . . ?
C015 C012 C01V 122.6(4) . . ?
C00O C013 C00R 117.4(3) . . ?
C00O C013 C01L 121.3(4) . . ?
C00R C013 C01L 121.3(3) . . ?
C01F C014 C017 120.1(3) . . ?
C01F C014 C01Q 117.8(3) . . ?
C01Q C014 C017 122.1(3) . . ?
C010 C015 H015 118.4 . . ?
C012 C015 C010 123.1(4) . . ?
C012 C015 H015 118.4 . . ?
C00N C016 H016 118.3 . . ?
C00V C016 C00N 123.4(3) . . ?
C00V C016 H016 118.3 . . ?
N007 C017 C014 111.4(3) . . ?
N007 C017 H017 109.1 . . ?
N007 C017 C01U 107.9(3) . . ?
C014 C017 H017 109.1 . . ?
C014 C017 C01U 110.1(3) . . ?
C01U C017 H017 109.1 . . ?
N00B C018 H01C 109.4 . . ?
N00B C018 H01D 109.4 . . ?
N00B C018 C01O 111.4(3) . . ?
H01C C018 H01D 108.0 . . ?
C01O C018 H01C 109.4 . . ?
C01O C018 H01D 109.4 . . ?
N00A C019 H019 109.1 . . ?
N00A C019 C01C 110.4(3) . . ?
N00A C019 C01I 108.2(3) . . ?
C01C C019 H019 109.1 . . ?
C01C C019 C01I 110.8(3) . . ?
C01I C019 H019 109.1 . . ?
C01E C01A H01E 119.2 . . ?
C01R C01A H01E 119.2 . . ?
C01R C01A C01E 121.5(4) . . ?
C00N C01B H01F 109.5 . . ?
C00N C01B H01G 109.5 . . ?
C00N C01B H01H 109.5 . . ?
H01F C01B H01G 109.5 . . ?
H01F C01B H01H 109.5 . . ?
H01G C01B H01H 109.5 . . ?
C01G C01C C019 120.7(3) . . ?
C01G C01C C01J 118.5(3) . . ?
C01J C01C C019 120.8(3) . . ?
C01G C01D H01I 119.9 . . ?
C01N C01D H01I 119.9 . . ?
C01N C01D C01G 120.3(4) . . ?
C01A C01E C00D 122.1(3) . . ?
C01A C01E C01S 118.0(4) . . ?
C01S C01E C00D 119.8(3) . . ?
C014 C01F H01J 119.4 . . ?
C014 C01F C01H 121.2(4) . . ?
C01H C01F H01J 119.4 . . ?
C01C C01G C01D 120.7(4) . . ?
C01C C01G H01K 119.6 . . ?
C01D C01G H01K 119.6 . . ?
C01F C01H H01L 119.8 . . ?
C01M C01H C01F 120.3(4) . . ?
C01M C01H H01L 119.8 . . ?
C019 C01I H01M 109.5 . . ?
C019 C01I H01N 109.5 . . ?
C019 C01I H01O 109.5 . . ?
H01M C01I H01N 109.5 . . ?
H01M C01I H01O 109.5 . . ?
H01N C01I H01O 109.5 . . ?
C01C C01J H01P 119.8 . . ?
C01K C01J C01C 120.4(4) . . ?
C01K C01J H01P 119.8 . . ?
C01J C01K H01Q 119.8 . . ?
C01N C01K C01J 120.3(4) . . ?
C01N C01K H01Q 119.8 . . ?
C013 C01L H01R 109.5 . . ?
C013 C01L H01S 109.5 . . ?
C013 C01L H01T 109.5 . . ?
H01R C01L H01S 109.5 . . ?
H01R C01L H01T 109.5 . . ?
H01S C01L H01T 109.5 . . ?
C01H C01M H01U 120.3 . . ?
C01H C01M C01W 119.4(4) . . ?
C01W C01M H01U 120.3 . . ?
C01D C01N H01V 120.2 . . ?
C01K C01N C01D 119.6(4) . . ?
C01K C01N H01V 120.2 . . ?
N006 C01O C018 108.1(3) . . ?
N006 C01O H01W 110.1 . . ?
N006 C01O H01X 110.1 . . ?
C018 C01O H01W 110.1 . . ?
C018 C01O H01X 110.1 . . ?
H01W C01O H01X 108.4 . . ?
C01R C01P H01Y 120.1 . . ?
C01T C01P H01Y 120.1 . . ?
C01T C01P C01R 119.8(4) . . ?
C014 C01Q H01Z 119.7 . . ?
C014 C01Q C01W 120.5(4) . . ?
C01W C01Q H01Z 119.7 . . ?
C01A C01R C01P 119.5(4) . . ?
C01A C01R H01 120.2 . . ?
C01P C01R H01 120.2 . . ?
C01E C01S H1 119.8 . . ?
C01E C01S C01T 120.4(4) . . ?
C01T C01S H1 119.8 . . ?
C01P C01T C01S 120.8(4) . . ?
C01P C01T H2 119.6 . . ?
C01S C01T H2 119.6 . . ?
C017 C01U H3 109.5 . . ?
C017 C01U H 109.5 . . ?
C017 C01U HA 109.5 . . ?
H3 C01U H 109.5 . . ?
H3 C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C012 C01V H4 109.5 . . ?
C012 C01V HB 109.5 . . ?
C012 C01V HC 109.5 . . ?
H4 C01V HB 109.5 . . ?
H4 C01V HC 109.5 . . ?
HB C01V HC 109.5 . . ?
C01M C01W C01Q 120.6(4) . . ?
C01M C01W H5 119.7 . . ?
C01Q C01W H5 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y001 O002 C00I C00F 47.5(4) . . . . ?
Y001 O002 C00I C00G -133.9(3) . . . . ?
Y001 O003 C00J C00C -141.6(3) . . . . ?
Y001 O003 C00J C010 39.0(4) . . . . ?
Y001 O004 C00K C00E 15.0(6) . . . . ?
Y001 O004 C00K C00V -166.7(3) . . . . ?
Y001 N005 C00Q C00W 59.0(3) . . . . ?
Y001 N005 C00T C00E -2.5(6) . . . . ?
Y001 N006 C00Z C00F -3.5(5) . . . . ?
Y001 N006 C01O C018 50.4(3) . . . . ?
Y001 N008 C00U C011 52.0(3) . . . . ?
Y001 N008 C00X C010 -0.7(5) . . . . ?
Y001 N00B C00W C00Q 31.8(3) . . . . ?
Y001 N00B C011 C00U 37.9(3) . . . . ?
Y001 N00B C018 C01O 37.5(3) . . . . ?
O003 C00J C010 C00X -2.3(5) . . . . ?
O003 C00J C010 C015 174.7(3) . . . . ?
O004 C00K C00V C00S 0.7(5) . . . . ?
O004 C00K C00V C016 -178.8(3) . . . . ?
N005 C00Q C00W N00B -60.6(4) . . . . ?
N007 C00S C00V C00K 167.4(3) . . . . ?
N007 C00S C00V C016 -13.1(5) . . . . ?
N008 C00U C011 N00B -60.4(4) . . . . ?
N008 C00X C010 C00J -13.5(5) . . . . ?
N008 C00X C010 C015 169.6(3) . . . . ?
N009 C00D C01E C01A -69.0(4) . . . . ?
N009 C00D C01E C01S 109.2(4) . . . . ?
N00A C019 C01C C01G 125.6(4) . . . . ?
N00A C019 C01C C01J -55.9(5) . . . . ?
N00B C018 C01O N006 -58.4(4) . . . . ?
C00C C00J C010 C00X 178.4(3) . . . . ?
C00C C00J C010 C015 -4.7(4) . . . . ?
C00C C00P C012 C015 -1.6(5) . . . . ?
C00C C00P C012 C01V 178.8(3) . . . . ?
C00D N009 C00H C00G -176.9(3) . . . . ?
C00D C01E C01S C01T -178.3(4) . . . . ?
C00E C00K C00V C00S 179.1(3) . . . . ?
C00E C00K C00V C016 -0.4(5) . . . . ?
C00E C00M C00N C016 -0.9(6) . . . . ?
C00E C00M C00N C01B -177.7(4) . . . . ?
C00F C00O C013 C00R -0.4(5) . . . . ?
C00F C00O C013 C01L 179.4(3) . . . . ?
C00G C00R C013 C00O -0.5(5) . . . . ?
C00G C00R C013 C01L 179.6(3) . . . . ?
C00H N009 C00D C00Y 128.9(3) . . . . ?
C00H N009 C00D C01E -108.5(3) . . . . ?
C00H C00G C00I O002 5.8(4) . . . . ?
C00H C00G C00I C00F -175.5(3) . . . . ?
C00H C00G C00R C013 177.1(3) . . . . ?
C00I C00F C00O C013 2.1(5) . . . . ?
C00I C00F C00Z N006 -16.2(5) . . . . ?
C00I C00G C00H N009 -162.9(3) . . . . ?
C00I C00G C00R C013 -0.3(5) . . . . ?
C00J C00C C00L N00A 174.3(3) . . . . ?
C00J C00C C00P C012 -2.0(5) . . . . ?
C00J C010 C015 C012 1.2(5) . . . . ?
C00K C00E C00M C00N 0.4(6) . . . . ?
C00K C00E C00T N005 -6.8(6) . . . . ?
C00K C00V C016 C00N -0.1(6) . . . . ?
C00L N00A C019 C01C -129.1(3) . . . . ?
C00L N00A C019 C01I 109.4(4) . . . . ?
C00L C00C C00J O003 7.4(4) . . . . ?
C00L C00C C00J C010 -173.2(3) . . . . ?
C00L C00C C00P C012 176.3(3) . . . . ?
C00M C00E C00K O004 178.6(3) . . . . ?
C00M C00E C00K C00V 0.3(5) . . . . ?
C00M C00E C00T N005 177.0(3) . . . . ?
C00M C00N C016 C00V 0.8(6) . . . . ?
C00O C00F C00I O002 175.9(3) . . . . ?
C00O C00F C00I C00G -2.8(5) . . . . ?
C00O C00F C00Z N006 164.5(3) . . . . ?
C00P C00C C00J O003 -174.3(3) . . . . ?
C00P C00C C00J C010 5.1(5) . . . . ?
C00P C00C C00L N00A -4.1(5) . . . . ?
C00P C012 C015 C010 2.0(5) . . . . ?
C00Q N005 C00T C00E 176.9(3) . . . . ?
C00R C00G C00H N009 19.7(5) . . . . ?
C00R C00G C00I O002 -176.8(3) . . . . ?
C00R C00G C00I C00F 1.9(4) . . . . ?
C00S N007 C017 C014 -149.7(3) . . . . ?
C00S N007 C017 C01U 89.3(4) . . . . ?
C00S C00V C016 C00N -179.6(3) . . . . ?
C00T N005 C00Q C00W -120.4(3) . . . . ?
C00T C00E C00K O004 2.4(5) . . . . ?
C00T C00E C00K C00V -175.9(3) . . . . ?
C00T C00E C00M C00N 176.7(4) . . . . ?
C00U N008 C00X C010 178.2(3) . . . . ?
C00W N00B C011 C00U 157.7(3) . . . . ?
C00W N00B C018 C01O -83.2(3) . . . . ?
C00X N008 C00U C011 -127.1(3) . . . . ?
C00X C010 C015 C012 178.3(3) . . . . ?
C00Y C00D C01E C01A 50.4(4) . . . . ?
C00Y C00D C01E C01S -131.4(3) . . . . ?
C00Z N006 C01O C018 -134.8(3) . . . . ?
C00Z C00F C00I O002 -3.4(5) . . . . ?
C00Z C00F C00I C00G 177.9(3) . . . . ?
C00Z C00F C00O C013 -178.6(3) . . . . ?
C011 N00B C00W C00Q -87.8(4) . . . . ?
C011 N00B C018 C01O 157.5(3) . . . . ?
C014 C01F C01H C01M 0.0(7) . . . . ?
C014 C01Q C01W C01M 0.1(7) . . . . ?
C017 N007 C00S C00V -177.3(3) . . . . ?
C017 C014 C01F C01H 178.9(4) . . . . ?
C017 C014 C01Q C01W -179.0(4) . . . . ?
C018 N00B C00W C00Q 152.9(3) . . . . ?
C018 N00B C011 C00U -82.6(3) . . . . ?
C019 N00A C00L C00C -177.5(3) . . . . ?
C019 C01C C01G C01D 176.9(3) . . . . ?
C019 C01C C01J C01K -176.5(4) . . . . ?
C01A C01E C01S C01T -0.1(6) . . . . ?
C01B C00N C016 C00V 177.6(4) . . . . ?
C01C C01J C01K C01N -0.5(6) . . . . ?
C01E C01A C01R C01P -0.9(6) . . . . ?
C01E C01S C01T C01P 0.6(7) . . . . ?
C01F C014 C017 N007 170.7(3) . . . . ?
C01F C014 C017 C01U -69.6(5) . . . . ?
C01F C014 C01Q C01W 2.0(6) . . . . ?
C01F C01H C01M C01W 2.1(7) . . . . ?
C01G C01C C01J C01K 2.1(6) . . . . ?
C01G C01D C01N C01K 1.9(6) . . . . ?
C01H C01M C01W C01Q -2.1(8) . . . . ?
C01I C019 C01C C01G -114.5(4) . . . . ?
C01I C019 C01C C01J 64.1(5) . . . . ?
C01J C01C C01G C01D -1.7(5) . . . . ?
C01J C01K C01N C01D -1.5(6) . . . . ?
C01N C01D C01G C01C -0.3(6) . . . . ?
C01O N006 C00Z C00F -177.6(3) . . . . ?
C01Q C014 C017 N007 -8.4(5) . . . . ?
C01Q C014 C017 C01U 111.3(4) . . . . ?
C01Q C014 C01F C01H -2.0(6) . . . . ?
C01R C01A C01E C00D 178.4(4) . . . . ?
C01R C01A C01E C01S 0.2(6) . . . . ?
C01R C01P C01T C01S -1.3(7) . . . . ?
C01T C01P C01R C01A 1.4(7) . . . . ?
C01V C012 C015 C010 -178.5(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'described in paper'
_olex2_submission_original_sample_id SH_Yminus
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v4526_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2428550'
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Shh@chem.ku.dk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C57 H63 N7 O3 Y)'
_chemical_formula_sum            'C114 H126 N14 O6 Y2'
_chemical_formula_weight         1966.10
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.5967(5)
_cell_length_b                   19.7174(11)
_cell_length_c                   21.2454(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5276.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6574
_cell_measurement_temperature    80
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.8224.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2068
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36670
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      80
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6299
_reflns_number_total             7525
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00T(H00T), C017(H017)
2.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00R(H00D,H00E), C016(H01D,H01E), C01A(H01F,H01G), C01H(H01N,
 H01O), C01J(H01S,H01T)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), N00C(H00C), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C012(H012), C018(H018), C01B(H01H), C01C(H01I), C01D(H01J),
 C01E(H01K), C01F(H01L), C01G(H01M), C01K(H01U), C01M(H01Y), C01N(H01Z),
 C01O(H01), C01P(H1), C01R(H3), C01U(H6), C01V(H7), C01W(H8)
2.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C01I(H01P,H01Q,H01R), C01L(H01V,H01W,H01X), C01Q(H2,H,
 HA), C01S(H4,HB,HC), C01T(H5,HD,HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.44319(4) 0.30207(2) 0.45838(2) 0.01640(13) Uani 1 1 d . . . . .
O002 O 0.5829(3) 0.33680(17) 0.50899(16) 0.0200(9) Uani 1 1 d . . . . .
O003 O 0.4108(2) 0.40827(17) 0.43690(16) 0.0190(9) Uani 1 1 d . . . . .
O004 O 0.3491(2) 0.30401(18) 0.54406(17) 0.0211(7) Uani 1 1 d . . . . .
N005 N 0.5820(3) 0.3153(2) 0.3783(2) 0.0203(11) Uani 1 1 d . . . . .
N006 N 0.2806(3) 0.3038(2) 0.39572(19) 0.0188(10) Uani 1 1 d . . . . .
N007 N 0.4612(3) 0.6070(2) 0.4681(2) 0.0228(11) Uani 1 1 d . . . . .
H007 H 0.411221 0.637582 0.462582 0.027 Uiso 1 1 calc R U . . .
N008 N 0.6664(3) 0.4519(2) 0.6562(2) 0.0215(11) Uani 1 1 d . . . . .
H008 H 0.727361 0.473664 0.655549 0.026 Uiso 1 1 calc R U . . .
N009 N 0.4721(3) 0.1917(2) 0.5117(2) 0.0236(11) Uani 1 1 d . . . . .
N00A N 0.4414(3) 0.2014(2) 0.37712(18) 0.0236(9) Uani 1 1 d . . . . .
C00B C 0.6480(4) 0.3870(3) 0.4967(3) 0.0193(13) Uani 1 1 d . . . . .
N00C N 0.2533(3) 0.4334(2) 0.6798(2) 0.0282(12) Uani 1 1 d . . . . .
H00C H 0.253489 0.422583 0.719957 0.034 Uiso 1 1 calc R U . . .
C00D C 0.6793(3) 0.4322(2) 0.5447(3) 0.0150(11) Uani 1 1 d . . . . .
C00E C 0.3363(4) 0.4489(3) 0.4175(2) 0.0162(12) Uani 1 1 d . . . . .
C00F C 0.3496(4) 0.5202(3) 0.4229(2) 0.0168(12) Uani 1 1 d . . . . .
C00G C 0.6058(4) 0.4450(3) 0.7150(2) 0.0222(13) Uani 1 1 d . . . . .
H00G H 0.533714 0.426927 0.704807 0.027 Uiso 1 1 calc R U . . .
C00H C 0.6289(4) 0.4257(3) 0.6063(2) 0.0194(13) Uani 1 1 d . . . . .
H00H H 0.564731 0.400677 0.609249 0.023 Uiso 1 1 calc R U . . .
C00I C 0.7668(4) 0.4485(3) 0.4260(3) 0.0210(13) Uani 1 1 d . . . . .
H00I H 0.797412 0.453394 0.385431 0.025 Uiso 1 1 calc R U . . .
C00J C 0.4481(4) 0.5463(2) 0.4509(2) 0.0192(11) Uani 1 1 d . . . . .
H00J H 0.505482 0.515588 0.456271 0.023 Uiso 1 1 calc R U . . .
C00K C 0.2409(4) 0.4251(3) 0.3897(2) 0.0179(13) Uani 1 1 d . . . . .
C00L C 0.1652(4) 0.4715(3) 0.3692(2) 0.0233(14) Uani 1 1 d . . . . .
H00L H 0.102285 0.454604 0.350274 0.028 Uiso 1 1 calc R U . . .
C00M C 0.6918(4) 0.3967(3) 0.4351(2) 0.0186(13) Uani 1 1 d . . . . .
C00N C 0.1767(4) 0.5408(3) 0.3749(3) 0.0244(14) Uani 1 1 d . . . . .
C00O C 0.3213(4) 0.3228(3) 0.6525(3) 0.0180(13) Uani 1 1 d . . . . .
C00P C 0.2518(4) 0.2355(3) 0.3765(3) 0.0236(14) Uani 1 1 d . . . . .
H00A H 0.186321 0.236658 0.350778 0.028 Uiso 1 1 calc R U . . .
H00B H 0.238138 0.207085 0.414104 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.3598(4) 0.2831(3) 0.6021(3) 0.0168(13) Uani 1 1 d . . . . .
C00R C 0.5154(4) 0.1391(3) 0.4695(3) 0.0288(15) Uani 1 1 d . . . . .
H00D H 0.516248 0.094662 0.491192 0.035 Uiso 1 1 calc R U . . .
H00E H 0.588976 0.150690 0.457196 0.035 Uiso 1 1 calc R U . . .
C00S C 0.4100(4) 0.1971(3) 0.6791(3) 0.0262(13) Uani 1 1 d . . . . .
H00S H 0.440972 0.154241 0.688224 0.031 Uiso 1 1 calc R U . . .
C00T C 0.5617(5) 0.6244(3) 0.4976(2) 0.0232(12) Uani 1 1 d . . . . .
H00T H 0.618489 0.593652 0.481203 0.028 Uiso 1 1 calc R U . . .
C00U C 0.2812(4) 0.3915(3) 0.6385(3) 0.0227(14) Uani 1 1 d . . . . .
H00U H 0.276202 0.404759 0.595631 0.027 Uiso 1 1 calc R U . . .
C00V C 0.2224(4) 0.3539(3) 0.3787(3) 0.0194(13) Uani 1 1 d . . . . .
H00V H 0.159545 0.342842 0.356229 0.023 Uiso 1 1 calc R U . . .
C00W C 0.6626(4) 0.3549(3) 0.3818(3) 0.0220(14) Uani 1 1 d . . . . .
H00W H 0.707484 0.357106 0.345966 0.026 Uiso 1 1 calc R U . . .
C00X C 0.5926(4) 0.6978(3) 0.4845(2) 0.0243(13) Uani 1 1 d . . . . .
C00Y C 0.7521(4) 0.4833(3) 0.5321(3) 0.0227(13) Uani 1 1 d . . . . .
H00Y H 0.771315 0.513332 0.565185 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.3244(4) 0.2984(3) 0.7141(3) 0.0269(13) Uani 1 1 d . . . . .
H00Z H 0.296556 0.325551 0.747162 0.032 Uiso 1 1 calc R U . . .
C010 C 0.7985(4) 0.4927(3) 0.4729(3) 0.0234(14) Uani 1 1 d . . . . .
C011 C 0.4089(4) 0.2197(3) 0.6168(3) 0.0211(14) Uani 1 1 d . . . . .
C012 C 0.2710(4) 0.5637(3) 0.4018(3) 0.0232(14) Uani 1 1 d . . . . .
H012 H 0.281844 0.611174 0.405834 0.028 Uiso 1 1 calc R U . . .
C013 C 0.5935(4) 0.5153(3) 0.7439(3) 0.0276(14) Uani 1 1 d . . . . .
H01A H 0.663717 0.535656 0.749906 0.041 Uiso 1 1 calc R U . . .
H01B H 0.557625 0.511418 0.784707 0.041 Uiso 1 1 calc R U . . .
H01C H 0.551196 0.543887 0.715777 0.041 Uiso 1 1 calc R U . . .
C014 C 0.1138(4) 0.5186(3) 0.6876(3) 0.0245(14) Uani 1 1 d . . . . .
C015 C 0.3676(4) 0.2347(3) 0.7282(3) 0.0300(15) Uani 1 1 d . . . . .
C016 C 0.3424(4) 0.2054(3) 0.3384(3) 0.0277(14) Uani 1 1 d . . . . .
H01D H 0.322592 0.159437 0.323788 0.033 Uiso 1 1 calc R U . . .
H01E H 0.355591 0.233934 0.300821 0.033 Uiso 1 1 calc R U . . .
C017 C 0.2205(4) 0.5006(3) 0.6589(3) 0.0283(14) Uani 1 1 d . . . . .
H017 H 0.213682 0.500466 0.611974 0.034 Uiso 1 1 calc R U . . .
C018 C 0.4537(4) 0.1756(3) 0.5693(3) 0.0247(14) Uani 1 1 d . . . . .
H018 H 0.470977 0.130656 0.581756 0.030 Uiso 1 1 calc R U . . .
C019 C 0.6619(4) 0.3947(3) 0.7584(2) 0.0203(13) Uani 1 1 d . . . . .
C01A C 0.4445(5) 0.1359(3) 0.4116(3) 0.0324(14) Uani 1 1 d . . . . .
H01F H 0.470889 0.099976 0.383071 0.039 Uiso 1 1 calc R U . . .
H01G H 0.371572 0.123504 0.424684 0.039 Uiso 1 1 calc R U . . .
C01B C 0.0305(4) 0.5377(3) 0.6490(3) 0.0304(15) Uani 1 1 d . . . . .
H01H H 0.039263 0.537024 0.604583 0.037 Uiso 1 1 calc R U . . .
C01C C 0.7582(4) 0.4103(3) 0.7871(2) 0.0275(14) Uani 1 1 d . . . . .
H01I H 0.789169 0.453594 0.780475 0.033 Uiso 1 1 calc R U . . .
C01D C 0.8098(5) 0.3634(3) 0.8254(3) 0.0397(17) Uani 1 1 d . . . . .
H01J H 0.874797 0.374983 0.845386 0.048 Uiso 1 1 calc R U . . .
C01E C 0.6187(4) 0.3307(3) 0.7682(3) 0.0334(16) Uani 1 1 d . . . . .
H01K H 0.553171 0.318952 0.748864 0.040 Uiso 1 1 calc R U . . .
C01F C 0.0992(4) 0.5191(3) 0.7524(3) 0.0316(15) Uani 1 1 d . . . . .
H01L H 0.155336 0.505248 0.779303 0.038 Uiso 1 1 calc R U . . .
C01G C 0.7227(5) 0.7882(3) 0.4904(3) 0.0404(17) Uani 1 1 d . . . . .
H01M H 0.791594 0.803122 0.502323 0.048 Uiso 1 1 calc R U . . .
C01H C 0.5359(4) 0.2057(3) 0.3356(3) 0.0309(15) Uani 1 1 d . . . . .
H01N H 0.522203 0.179945 0.296493 0.037 Uiso 1 1 calc R U . . .
H01O H 0.597373 0.184734 0.357112 0.037 Uiso 1 1 calc R U . . .
C01I C 0.0960(4) 0.5907(3) 0.3502(3) 0.0381(17) Uani 1 1 d . . . . .
H01P H 0.110719 0.600381 0.305836 0.057 Uiso 1 1 calc R U . . .
H01Q H 0.100056 0.632860 0.374578 0.057 Uiso 1 1 calc R U . . .
H01R H 0.024639 0.571333 0.354233 0.057 Uiso 1 1 calc R U . . .
C01J C 0.5624(5) 0.2786(3) 0.3191(2) 0.0253(13) Uani 1 1 d . . . . .
H01S H 0.626350 0.280157 0.292020 0.030 Uiso 1 1 calc R U . . .
H01T H 0.502691 0.299630 0.295987 0.030 Uiso 1 1 calc R U . . .
C01K C -0.0654(5) 0.5577(3) 0.6746(3) 0.0360(15) Uani 1 1 d . . . . .
H01U H -0.122202 0.570220 0.647616 0.043 Uiso 1 1 calc R U . . .
C01L C 0.3048(4) 0.5520(3) 0.6777(3) 0.0392(17) Uani 1 1 d . . . . .
H01V H 0.314930 0.550583 0.723420 0.059 Uiso 1 1 calc R U . . .
H01W H 0.281862 0.597531 0.665186 0.059 Uiso 1 1 calc R U . . .
H01X H 0.371796 0.540946 0.656658 0.059 Uiso 1 1 calc R U . . .
C01M C 0.6932(5) 0.7214(3) 0.5006(3) 0.0360(17) Uani 1 1 d . . . . .
H01Y H 0.742759 0.691035 0.519028 0.043 Uiso 1 1 calc R U . . .
C01N C 0.6709(5) 0.2836(3) 0.8061(3) 0.0447(18) Uani 1 1 d . . . . .
H01Z H 0.640701 0.240048 0.812599 0.054 Uiso 1 1 calc R U . . .
C01O C 0.7657(5) 0.2998(4) 0.8342(3) 0.0470(17) Uani 1 1 d . . . . .
H01 H 0.801050 0.267362 0.859724 0.056 Uiso 1 1 calc R U . . .
C01P C 0.6546(5) 0.8321(3) 0.4637(4) 0.0470(18) Uani 1 1 d . . . . .
H1 H 0.674530 0.878061 0.457335 0.056 Uiso 1 1 calc R U . . .
C01Q C 0.5490(6) 0.6133(3) 0.5687(2) 0.0411(16) Uani 1 1 d . . . . .
H2 H 0.487811 0.639242 0.584013 0.062 Uiso 1 1 calc R U . . .
H H 0.613273 0.628547 0.590485 0.062 Uiso 1 1 calc R U . . .
HA H 0.537625 0.564946 0.577142 0.062 Uiso 1 1 calc R U . . .
C01R C -0.0793(4) 0.5595(3) 0.7389(3) 0.0345(16) Uani 1 1 d . . . . .
H3 H -0.144824 0.574241 0.756332 0.041 Uiso 1 1 calc R U . . .
C01S C 0.8784(4) 0.5483(3) 0.4604(3) 0.0376(15) Uani 1 1 d . . . . .
H4 H 0.950026 0.528936 0.459564 0.056 Uiso 1 1 calc R U . . .
HB H 0.873954 0.582484 0.493765 0.056 Uiso 1 1 calc R U . . .
HC H 0.863009 0.569562 0.419684 0.056 Uiso 1 1 calc R U . . .
C01T C 0.3676(5) 0.2088(3) 0.7955(3) 0.0487(19) Uani 1 1 d . . . . .
H5 H 0.296799 0.191713 0.806149 0.073 Uiso 1 1 calc R U . . .
HD H 0.386477 0.245855 0.824094 0.073 Uiso 1 1 calc R U . . .
HE H 0.419571 0.172066 0.799615 0.073 Uiso 1 1 calc R U . . .
C01U C 0.5247(4) 0.7433(3) 0.4559(4) 0.0396(16) Uani 1 1 d . . . . .
H6 H 0.456172 0.728783 0.443016 0.048 Uiso 1 1 calc R U . . .
C01V C 0.0036(5) 0.5396(3) 0.7780(3) 0.0396(17) Uani 1 1 d . . . . .
H7 H -0.005486 0.540089 0.822436 0.048 Uiso 1 1 calc R U . . .
C01W C 0.5553(5) 0.8098(3) 0.4456(3) 0.0501(18) Uani 1 1 d . . . . .
H8 H 0.507433 0.840434 0.425975 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y001 O002 2.173(3) . ?
Y001 O003 2.182(3) . ?
Y001 O004 2.173(3) . ?
Y001 N005 2.453(4) . ?
Y001 N006 2.443(4) . ?
Y001 N009 2.480(5) . ?
Y001 N00A 2.631(4) . ?
O002 C00B 1.311(6) . ?
O003 C00E 1.300(6) . ?
O004 C00Q 1.308(6) . ?
N005 C00W 1.283(6) . ?
N005 C01J 1.473(6) . ?
N006 C00P 1.453(7) . ?
N006 C00V 1.283(7) . ?
N007 H007 0.8800 . ?
N007 C00J 1.262(6) . ?
N007 C00T 1.454(7) . ?
N008 H008 0.8800 . ?
N008 C00G 1.471(6) . ?
N008 C00H 1.269(6) . ?
N009 C00R 1.475(7) . ?
N009 C018 1.285(6) . ?
N00A C016 1.496(6) . ?
N00A C01A 1.486(7) . ?
N00A C01H 1.483(6) . ?
C00B C00D 1.411(7) . ?
C00B C00M 1.432(7) . ?
N00C H00C 0.8800 . ?
N00C C00U 1.256(7) . ?
N00C C017 1.458(7) . ?
C00D C00H 1.460(7) . ?
C00D C00Y 1.389(7) . ?
C00E C00F 1.422(7) . ?
C00E C00K 1.419(7) . ?
C00F C00J 1.468(7) . ?
C00F C012 1.384(7) . ?
C00G H00G 1.0000 . ?
C00G C013 1.523(7) . ?
C00G C019 1.528(7) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00M 1.405(7) . ?
C00I C010 1.382(7) . ?
C00J H00J 0.9500 . ?
C00K C00L 1.391(7) . ?
C00K C00V 1.442(7) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.379(8) . ?
C00M C00W 1.447(7) . ?
C00N C012 1.393(7) . ?
C00N C01I 1.510(7) . ?
C00O C00Q 1.411(7) . ?
C00O C00U 1.476(7) . ?
C00O C00Z 1.395(7) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C016 1.520(7) . ?
C00Q C011 1.428(7) . ?
C00R H00D 0.9900 . ?
C00R H00E 0.9900 . ?
C00R C01A 1.522(7) . ?
C00S H00S 0.9500 . ?
C00S C011 1.398(7) . ?
C00S C015 1.386(8) . ?
C00T H00T 1.0000 . ?
C00T C00X 1.524(8) . ?
C00T C01Q 1.537(7) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C01M 1.393(7) . ?
C00X C01U 1.381(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.399(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.401(8) . ?
C010 C01S 1.513(7) . ?
C011 C018 1.448(7) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 C017 1.518(7) . ?
C014 C01B 1.384(7) . ?
C014 C01F 1.389(8) . ?
C015 C01T 1.519(8) . ?
C016 H01D 0.9900 . ?
C016 H01E 0.9900 . ?
C017 H017 1.0000 . ?
C017 C01L 1.520(8) . ?
C018 H018 0.9500 . ?
C019 C01C 1.392(7) . ?
C019 C01E 1.390(7) . ?
C01A H01F 0.9900 . ?
C01A H01G 0.9900 . ?
C01B H01H 0.9500 . ?
C01B C01K 1.382(8) . ?
C01C H01I 0.9500 . ?
C01C C01D 1.393(8) . ?
C01D H01J 0.9500 . ?
C01D C01O 1.384(9) . ?
C01E H01K 0.9500 . ?
C01E C01N 1.395(8) . ?
C01F H01L 0.9500 . ?
C01F C01V 1.382(7) . ?
C01G H01M 0.9500 . ?
C01G C01M 1.386(8) . ?
C01G C01P 1.345(8) . ?
C01H H01N 0.9900 . ?
C01H H01O 0.9900 . ?
C01H C01J 1.516(7) . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01J H01S 0.9900 . ?
C01J H01T 0.9900 . ?
C01K H01U 0.9500 . ?
C01K C01R 1.378(8) . ?
C01L H01V 0.9800 . ?
C01L H01W 0.9800 . ?
C01L H01X 0.9800 . ?
C01M H01Y 0.9500 . ?
C01N H01Z 0.9500 . ?
C01N C01O 1.372(9) . ?
C01O H01 0.9500 . ?
C01P H1 0.9500 . ?
C01P C01W 1.380(8) . ?
C01Q H2 0.9800 . ?
C01Q H 0.9800 . ?
C01Q HA 0.9800 . ?
C01R H3 0.9500 . ?
C01R C01V 1.392(8) . ?
C01S H4 0.9800 . ?
C01S HB 0.9800 . ?
C01S HC 0.9800 . ?
C01T H5 0.9800 . ?
C01T HD 0.9800 . ?
C01T HE 0.9800 . ?
C01U H6 0.9500 . ?
C01U C01W 1.384(7) . ?
C01V H7 0.9500 . ?
C01W H8 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
O002 Y001 O003 87.28(12) . . ?
O002 Y001 N005 74.47(13) . . ?
O002 Y001 N006 160.78(14) . . ?
O002 Y001 N009 86.07(13) . . ?
O002 Y001 N00A 124.72(13) . . ?
O003 Y001 N005 83.46(13) . . ?
O003 Y001 N006 73.50(14) . . ?
O003 Y001 N009 164.83(14) . . ?
O003 Y001 N00A 125.83(13) . . ?
O004 Y001 O002 91.25(12) . . ?
O004 Y001 O003 93.23(13) . . ?
O004 Y001 N005 165.44(13) . . ?
O004 Y001 N006 89.93(13) . . ?
O004 Y001 N009 73.32(14) . . ?
O004 Y001 N00A 123.94(13) . . ?
N005 Y001 N009 107.78(14) . . ?
N005 Y001 N00A 68.39(13) . . ?
N006 Y001 N005 102.62(14) . . ?
N006 Y001 N009 112.58(14) . . ?
N006 Y001 N00A 69.24(14) . . ?
N009 Y001 N00A 68.83(15) . . ?
C00B O002 Y001 130.2(3) . . ?
C00E O003 Y001 142.4(3) . . ?
C00Q O004 Y001 136.8(3) . . ?
C00W N005 Y001 126.0(4) . . ?
C00W N005 C01J 118.8(4) . . ?
C01J N005 Y001 114.9(3) . . ?
C00P N006 Y001 110.4(3) . . ?
C00V N006 Y001 130.0(4) . . ?
C00V N006 C00P 119.5(4) . . ?
C00J N007 H007 121.2 . . ?
C00J N007 C00T 117.6(4) . . ?
C00T N007 H007 121.2 . . ?
C00G N008 H008 120.7 . . ?
C00H N008 H008 120.7 . . ?
C00H N008 C00G 118.6(4) . . ?
C00R N009 Y001 113.2(3) . . ?
C018 N009 Y001 128.7(4) . . ?
C018 N009 C00R 118.1(5) . . ?
C016 N00A Y001 109.2(3) . . ?
C01A N00A Y001 109.4(3) . . ?
C01A N00A C016 109.8(4) . . ?
C01H N00A Y001 109.8(3) . . ?
C01H N00A C016 109.8(4) . . ?
C01H N00A C01A 108.8(4) . . ?
O002 C00B C00D 120.5(5) . . ?
O002 C00B C00M 121.6(5) . . ?
C00D C00B C00M 117.9(5) . . ?
C00U N00C H00C 121.1 . . ?
C00U N00C C017 117.8(5) . . ?
C017 N00C H00C 121.1 . . ?
C00B C00D C00H 118.2(4) . . ?
C00Y C00D C00B 120.2(5) . . ?
C00Y C00D C00H 121.6(5) . . ?
O003 C00E C00F 119.9(4) . . ?
O003 C00E C00K 122.7(5) . . ?
C00K C00E C00F 117.4(5) . . ?
C00E C00F C00J 118.6(4) . . ?
C012 C00F C00E 120.2(5) . . ?
C012 C00F C00J 121.3(5) . . ?
N008 C00G H00G 108.6 . . ?
N008 C00G C013 108.2(4) . . ?
N008 C00G C019 109.4(4) . . ?
C013 C00G H00G 108.6 . . ?
C013 C00G C019 113.3(4) . . ?
C019 C00G H00G 108.6 . . ?
N008 C00H C00D 123.5(5) . . ?
N008 C00H H00H 118.3 . . ?
C00D C00H H00H 118.3 . . ?
C00M C00I H00I 118.2 . . ?
C010 C00I H00I 118.2 . . ?
C010 C00I C00M 123.6(5) . . ?
N007 C00J C00F 124.0(5) . . ?
N007 C00J H00J 118.0 . . ?
C00F C00J H00J 118.0 . . ?
C00E C00K C00V 121.7(5) . . ?
C00L C00K C00E 119.6(5) . . ?
C00L C00K C00V 118.6(5) . . ?
C00K C00L H00L 118.2 . . ?
C00N C00L C00K 123.5(5) . . ?
C00N C00L H00L 118.2 . . ?
C00B C00M C00W 122.7(5) . . ?
C00I C00M C00B 118.8(5) . . ?
C00I C00M C00W 118.5(5) . . ?
C00L C00N C012 116.5(5) . . ?
C00L C00N C01I 123.0(5) . . ?
C012 C00N C01I 120.4(5) . . ?
C00Q C00O C00U 118.3(5) . . ?
C00Z C00O C00Q 120.8(5) . . ?
C00Z C00O C00U 120.9(5) . . ?
N006 C00P H00A 109.9 . . ?
N006 C00P H00B 109.9 . . ?
N006 C00P C016 108.9(4) . . ?
H00A C00P H00B 108.3 . . ?
C016 C00P H00A 109.9 . . ?
C016 C00P H00B 109.9 . . ?
O004 C00Q C00O 120.3(5) . . ?
O004 C00Q C011 121.7(5) . . ?
C00O C00Q C011 117.9(5) . . ?
N009 C00R H00D 110.2 . . ?
N009 C00R H00E 110.2 . . ?
N009 C00R C01A 107.7(4) . . ?
H00D C00R H00E 108.5 . . ?
C01A C00R H00D 110.2 . . ?
C01A C00R H00E 110.2 . . ?
C011 C00S H00S 118.8 . . ?
C015 C00S H00S 118.8 . . ?
C015 C00S C011 122.5(6) . . ?
N007 C00T H00T 109.3 . . ?
N007 C00T C00X 111.7(4) . . ?
N007 C00T C01Q 107.3(5) . . ?
C00X C00T H00T 109.3 . . ?
C00X C00T C01Q 110.0(4) . . ?
C01Q C00T H00T 109.3 . . ?
N00C C00U C00O 124.1(5) . . ?
N00C C00U H00U 118.0 . . ?
C00O C00U H00U 118.0 . . ?
N006 C00V C00K 127.8(5) . . ?
N006 C00V H00V 116.1 . . ?
C00K C00V H00V 116.1 . . ?
N005 C00W C00M 126.4(5) . . ?
N005 C00W H00W 116.8 . . ?
C00M C00W H00W 116.8 . . ?
C01M C00X C00T 120.4(5) . . ?
C01U C00X C00T 122.6(5) . . ?
C01U C00X C01M 117.0(6) . . ?
C00D C00Y H00Y 118.5 . . ?
C00D C00Y C010 123.0(5) . . ?
C010 C00Y H00Y 118.5 . . ?
C00O C00Z H00Z 119.4 . . ?
C00O C00Z C015 121.3(6) . . ?
C015 C00Z H00Z 119.4 . . ?
C00I C010 C00Y 116.4(5) . . ?
C00I C010 C01S 121.5(5) . . ?
C00Y C010 C01S 122.1(5) . . ?
C00Q C011 C018 122.9(5) . . ?
C00S C011 C00Q 119.4(5) . . ?
C00S C011 C018 117.7(5) . . ?
C00F C012 C00N 122.8(5) . . ?
C00F C012 H012 118.6 . . ?
C00N C012 H012 118.6 . . ?
C00G C013 H01A 109.5 . . ?
C00G C013 H01B 109.5 . . ?
C00G C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C01B C014 C017 119.8(5) . . ?
C01B C014 C01F 119.0(5) . . ?
C01F C014 C017 121.2(5) . . ?
C00S C015 C00Z 118.0(5) . . ?
C00S C015 C01T 121.8(6) . . ?
C00Z C015 C01T 120.2(6) . . ?
N00A C016 C00P 110.7(4) . . ?
N00A C016 H01D 109.5 . . ?
N00A C016 H01E 109.5 . . ?
C00P C016 H01D 109.5 . . ?
C00P C016 H01E 109.5 . . ?
H01D C016 H01E 108.1 . . ?
N00C C017 C014 109.9(5) . . ?
N00C C017 H017 109.0 . . ?
N00C C017 C01L 109.1(5) . . ?
C014 C017 H017 109.0 . . ?
C014 C017 C01L 110.9(5) . . ?
C01L C017 H017 109.0 . . ?
N009 C018 C011 125.8(5) . . ?
N009 C018 H018 117.1 . . ?
C011 C018 H018 117.1 . . ?
C01C C019 C00G 121.6(5) . . ?
C01E C019 C00G 119.9(5) . . ?
C01E C019 C01C 118.5(5) . . ?
N00A C01A C00R 112.2(4) . . ?
N00A C01A H01F 109.2 . . ?
N00A C01A H01G 109.2 . . ?
C00R C01A H01F 109.2 . . ?
C00R C01A H01G 109.2 . . ?
H01F C01A H01G 107.9 . . ?
C014 C01B H01H 119.8 . . ?
C01K C01B C014 120.5(6) . . ?
C01K C01B H01H 119.8 . . ?
C019 C01C H01I 119.4 . . ?
C019 C01C C01D 121.1(6) . . ?
C01D C01C H01I 119.4 . . ?
C01C C01D H01J 120.3 . . ?
C01O C01D C01C 119.5(6) . . ?
C01O C01D H01J 120.3 . . ?
C019 C01E H01K 119.8 . . ?
C019 C01E C01N 120.4(6) . . ?
C01N C01E H01K 119.8 . . ?
C014 C01F H01L 119.7 . . ?
C01V C01F C014 120.6(6) . . ?
C01V C01F H01L 119.7 . . ?
C01M C01G H01M 119.8 . . ?
C01P C01G H01M 119.8 . . ?
C01P C01G C01M 120.4(6) . . ?
N00A C01H H01N 109.3 . . ?
N00A C01H H01O 109.3 . . ?
N00A C01H C01J 111.7(4) . . ?
H01N C01H H01O 107.9 . . ?
C01J C01H H01N 109.3 . . ?
C01J C01H H01O 109.3 . . ?
C00N C01I H01P 109.5 . . ?
C00N C01I H01Q 109.5 . . ?
C00N C01I H01R 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
N005 C01J C01H 107.8(4) . . ?
N005 C01J H01S 110.2 . . ?
N005 C01J H01T 110.2 . . ?
C01H C01J H01S 110.2 . . ?
C01H C01J H01T 110.2 . . ?
H01S C01J H01T 108.5 . . ?
C01B C01K H01U 119.7 . . ?
C01R C01K C01B 120.6(6) . . ?
C01R C01K H01U 119.7 . . ?
C017 C01L H01V 109.5 . . ?
C017 C01L H01W 109.5 . . ?
C017 C01L H01X 109.5 . . ?
H01V C01L H01W 109.5 . . ?
H01V C01L H01X 109.5 . . ?
H01W C01L H01X 109.5 . . ?
C00X C01M H01Y 119.2 . . ?
C01G C01M C00X 121.6(6) . . ?
C01G C01M H01Y 119.2 . . ?
C01E C01N H01Z 119.8 . . ?
C01O C01N C01E 120.5(6) . . ?
C01O C01N H01Z 119.8 . . ?
C01D C01O H01 119.9 . . ?
C01N C01O C01D 120.1(6) . . ?
C01N C01O H01 119.9 . . ?
C01G C01P H1 120.3 . . ?
C01G C01P C01W 119.4(6) . . ?
C01W C01P H1 120.3 . . ?
C00T C01Q H2 109.5 . . ?
C00T C01Q H 109.5 . . ?
C00T C01Q HA 109.5 . . ?
H2 C01Q H 109.5 . . ?
H2 C01Q HA 109.5 . . ?
H C01Q HA 109.5 . . ?
C01K C01R H3 120.4 . . ?
C01K C01R C01V 119.3(6) . . ?
C01V C01R H3 120.4 . . ?
C010 C01S H4 109.5 . . ?
C010 C01S HB 109.5 . . ?
C010 C01S HC 109.5 . . ?
H4 C01S HB 109.5 . . ?
H4 C01S HC 109.5 . . ?
HB C01S HC 109.5 . . ?
C015 C01T H5 109.5 . . ?
C015 C01T HD 109.5 . . ?
C015 C01T HE 109.5 . . ?
H5 C01T HD 109.5 . . ?
H5 C01T HE 109.5 . . ?
HD C01T HE 109.5 . . ?
C00X C01U H6 119.6 . . ?
C00X C01U C01W 120.8(5) . . ?
C01W C01U H6 119.6 . . ?
C01F C01V C01R 120.0(6) . . ?
C01F C01V H7 120.0 . . ?
C01R C01V H7 120.0 . . ?
C01P C01W C01U 120.7(6) . . ?
C01P C01W H8 119.7 . . ?
C01U C01W H8 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y001 O002 C00B C00D 133.8(4) . . . . ?
Y001 O002 C00B C00M -48.0(6) . . . . ?
Y001 O003 C00E C00F 167.2(4) . . . . ?
Y001 O003 C00E C00K -13.9(8) . . . . ?
Y001 O004 C00Q C00O 141.7(4) . . . . ?
Y001 O004 C00Q C011 -39.1(7) . . . . ?
Y001 N005 C00W C00M 4.2(8) . . . . ?
Y001 N005 C01J C01H -50.7(5) . . . . ?
Y001 N006 C00P C016 -58.9(5) . . . . ?
Y001 N006 C00V C00K 3.6(8) . . . . ?
Y001 N009 C00R C01A -52.1(5) . . . . ?
Y001 N009 C018 C011 1.1(8) . . . . ?
Y001 N00A C016 C00P -31.5(5) . . . . ?
Y001 N00A C01A C00R -37.5(5) . . . . ?
Y001 N00A C01H C01J -37.9(5) . . . . ?
O002 C00B C00D C00H -6.3(7) . . . . ?
O002 C00B C00D C00Y 177.0(4) . . . . ?
O002 C00B C00M C00I -175.6(4) . . . . ?
O002 C00B C00M C00W 4.0(8) . . . . ?
O003 C00E C00F C00J -0.3(7) . . . . ?
O003 C00E C00F C012 179.3(5) . . . . ?
O003 C00E C00K C00L -179.0(5) . . . . ?
O003 C00E C00K C00V -2.6(8) . . . . ?
O004 C00Q C011 C00S -174.4(4) . . . . ?
O004 C00Q C011 C018 2.4(7) . . . . ?
N006 C00P C016 N00A 61.1(6) . . . . ?
N007 C00T C00X C01M -170.5(5) . . . . ?
N007 C00T C00X C01U 8.5(7) . . . . ?
N008 C00G C019 C01C 70.1(6) . . . . ?
N008 C00G C019 C01E -107.7(5) . . . . ?
N009 C00R C01A N00A 60.4(6) . . . . ?
N00A C01H C01J N005 58.9(6) . . . . ?
C00B C00D C00H N008 163.1(5) . . . . ?
C00B C00D C00Y C010 -0.6(7) . . . . ?
C00B C00M C00W N005 15.3(8) . . . . ?
C00D C00B C00M C00I 2.6(7) . . . . ?
C00D C00B C00M C00W -177.8(5) . . . . ?
C00D C00Y C010 C00I 1.0(7) . . . . ?
C00D C00Y C010 C01S -179.4(5) . . . . ?
C00E C00F C00J N007 -167.0(5) . . . . ?
C00E C00F C012 C00N 0.2(8) . . . . ?
C00E C00K C00L C00N -0.7(8) . . . . ?
C00E C00K C00V N006 5.9(9) . . . . ?
C00F C00E C00K C00L -0.1(7) . . . . ?
C00F C00E C00K C00V 176.3(5) . . . . ?
C00G N008 C00H C00D 176.9(5) . . . . ?
C00G C019 C01C C01D -178.5(5) . . . . ?
C00G C019 C01E C01N 178.1(5) . . . . ?
C00H N008 C00G C013 -128.4(5) . . . . ?
C00H N008 C00G C019 107.7(5) . . . . ?
C00H C00D C00Y C010 -177.2(5) . . . . ?
C00I C00M C00W N005 -165.1(5) . . . . ?
C00J N007 C00T C00X 149.5(5) . . . . ?
C00J N007 C00T C01Q -89.9(6) . . . . ?
C00J C00F C012 C00N 179.8(5) . . . . ?
C00K C00E C00F C00J -179.3(4) . . . . ?
C00K C00E C00F C012 0.4(7) . . . . ?
C00K C00L C00N C012 1.2(8) . . . . ?
C00K C00L C00N C01I 177.6(5) . . . . ?
C00L C00K C00V N006 -177.6(5) . . . . ?
C00L C00N C012 C00F -1.0(8) . . . . ?
C00M C00B C00D C00H 175.5(4) . . . . ?
C00M C00B C00D C00Y -1.3(7) . . . . ?
C00M C00I C010 C00Y 0.5(8) . . . . ?
C00M C00I C010 C01S -179.1(5) . . . . ?
C00O C00Q C011 C00S 4.8(7) . . . . ?
C00O C00Q C011 C018 -178.4(4) . . . . ?
C00O C00Z C015 C00S 1.6(8) . . . . ?
C00O C00Z C015 C01T -178.6(5) . . . . ?
C00P N006 C00V C00K -176.0(5) . . . . ?
C00Q C00O C00U N00C -173.9(5) . . . . ?
C00Q C00O C00Z C015 1.4(8) . . . . ?
C00Q C011 C018 N009 13.0(8) . . . . ?
C00R N009 C018 C011 -178.3(4) . . . . ?
C00S C011 C018 N009 -170.1(5) . . . . ?
C00T N007 C00J C00F 177.4(5) . . . . ?
C00T C00X C01M C01G -178.7(5) . . . . ?
C00T C00X C01U C01W 179.1(6) . . . . ?
C00U N00C C017 C014 129.0(5) . . . . ?
C00U N00C C017 C01L -109.2(6) . . . . ?
C00U C00O C00Q O004 -7.4(7) . . . . ?
C00U C00O C00Q C011 173.4(4) . . . . ?
C00U C00O C00Z C015 -176.5(5) . . . . ?
C00V N006 C00P C016 120.7(5) . . . . ?
C00V C00K C00L C00N -177.3(5) . . . . ?
C00W N005 C01J C01H 135.1(5) . . . . ?
C00X C01U C01W C01P 0.2(11) . . . . ?
C00Y C00D C00H N008 -20.2(8) . . . . ?
C00Z C00O C00Q O004 174.6(4) . . . . ?
C00Z C00O C00Q C011 -4.6(7) . . . . ?
C00Z C00O C00U N00C 4.1(8) . . . . ?
C010 C00I C00M C00B -2.4(8) . . . . ?
C010 C00I C00M C00W 178.0(5) . . . . ?
C011 C00S C015 C00Z -1.4(8) . . . . ?
C011 C00S C015 C01T 178.9(5) . . . . ?
C012 C00F C00J N007 13.3(8) . . . . ?
C013 C00G C019 C01C -50.7(7) . . . . ?
C013 C00G C019 C01E 131.6(5) . . . . ?
C014 C01B C01K C01R 0.6(9) . . . . ?
C014 C01F C01V C01R 0.5(10) . . . . ?
C015 C00S C011 C00Q -1.8(8) . . . . ?
C015 C00S C011 C018 -178.9(5) . . . . ?
C016 N00A C01A C00R -157.3(4) . . . . ?
C016 N00A C01H C01J 82.2(5) . . . . ?
C017 N00C C00U C00O 176.9(5) . . . . ?
C017 C014 C01B C01K -176.6(5) . . . . ?
C017 C014 C01F C01V 176.0(6) . . . . ?
C018 N009 C00R C01A 127.4(5) . . . . ?
C019 C01C C01D C01O 1.2(9) . . . . ?
C019 C01E C01N C01O -0.1(9) . . . . ?
C01A N00A C016 C00P 88.4(6) . . . . ?
C01A N00A C01H C01J -157.6(4) . . . . ?
C01B C014 C017 N00C -125.4(6) . . . . ?
C01B C014 C017 C01L 113.8(6) . . . . ?
C01B C014 C01F C01V -1.3(9) . . . . ?
C01B C01K C01R C01V -1.4(9) . . . . ?
C01C C019 C01E C01N 0.2(8) . . . . ?
C01C C01D C01O C01N -1.0(9) . . . . ?
C01E C019 C01C C01D -0.8(8) . . . . ?
C01E C01N C01O C01D 0.5(10) . . . . ?
C01F C014 C017 N00C 57.3(7) . . . . ?
C01F C014 C017 C01L -63.5(7) . . . . ?
C01F C014 C01B C01K 0.8(9) . . . . ?
C01G C01P C01W C01U 1.3(11) . . . . ?
C01H N00A C016 C00P -152.0(5) . . . . ?
C01H N00A C01A C00R 82.5(5) . . . . ?
C01I C00N C012 C00F -177.4(5) . . . . ?
C01J N005 C00W C00M 177.7(5) . . . . ?
C01K C01R C01V C01F 0.9(10) . . . . ?
C01M C00X C01U C01W -1.9(9) . . . . ?
C01M C01G C01P C01W -1.0(11) . . . . ?
C01P C01G C01M C00X -0.8(10) . . . . ?
C01Q C00T C00X C01M 70.4(7) . . . . ?
C01Q C00T C00X C01U -110.5(7) . . . . ?
C01U C00X C01M C01G 2.2(9) . . . . ?

_olex2_submission_original_sample_id SH_Yplus
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v4469_0m
_database_code_depnum_ccdc_archive 'CCDC 2428735'
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Shh@chem.ku.dk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H60 N7 O3 Yb'
_chemical_formula_sum            'C57 H60 N7 O3 Yb'
_chemical_formula_weight         1064.16
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.6592(5)
_cell_length_b                   19.7428(10)
_cell_length_c                   20.9378(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5232.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    80
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.321
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5424
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1537 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.7272.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      80
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11015
_reflns_number_total             12452
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 4527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+0.9467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C30(H30), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C25(H25A,H25B), C26(H26A,
 H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C3(H3), C8(H8), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C23(H23), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C38(H38), C40(H40), C44(H44), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.55336(2) 0.69970(2) 0.54545(2) 0.01787(6) Uani 1 1 d . . . . .
O1 O 0.4163(3) 0.66577(18) 0.49308(17) 0.0197(8) Uani 1 1 d . . . . .
N5 N 0.5239(3) 0.8069(2) 0.4913(2) 0.0265(10) Uani 1 1 d . . . . .
O3 O 0.6483(3) 0.69529(19) 0.46013(16) 0.0214(7) Uani 1 1 d . . . . .
N7 N 0.7140(3) 0.6980(3) 0.60584(19) 0.0205(9) Uani 1 1 d . . . . .
O5 O 0.5825(3) 0.59444(18) 0.56638(17) 0.0212(8) Uani 1 1 d . . . . .
N6 N 0.3335(4) 0.5490(2) 0.3438(2) 0.0212(9) Uani 1 1 d . . . . .
N1 N 0.4184(3) 0.6863(2) 0.6255(2) 0.0209(10) Uani 1 1 d . . . . .
N2 N 0.5564(4) 0.7990(2) 0.6266(2) 0.0268(9) Uani 1 1 d . . . . .
N3 N 0.7504(4) 0.5664(3) 0.3238(2) 0.0300(11) Uani 1 1 d . . . . .
C54 C 0.6439(4) 0.4823(3) 0.5787(2) 0.0207(11) Uani 1 1 d . . . . .
C55 C 0.5465(4) 0.4568(2) 0.5492(3) 0.0213(9) Uani 1 1 d . . . . .
H55 H 0.490(4) 0.490(3) 0.542(3) 0.026 Uiso 1 1 d . U . . .
N4 N 0.5345(4) 0.3958(2) 0.5318(2) 0.0249(10) Uani 1 1 d . . . . .
C57 C 0.2321(4) 0.5552(3) 0.5768(3) 0.0237(12) Uani 1 1 d . . . . .
C56 C 0.2454(4) 0.5209(3) 0.4686(3) 0.0235(12) Uani 1 1 d . . . . .
H56 H 0.225249 0.492158 0.435557 0.028 Uiso 1 1 calc R U . . .
C1 C 0.3515(4) 0.6163(3) 0.5057(2) 0.0174(10) Uani 1 1 d . . . . .
C2 C 0.3073(4) 0.6060(3) 0.5677(2) 0.0188(11) Uani 1 1 d . . . . .
C3 C 0.3377(4) 0.6467(3) 0.6226(3) 0.0220(11) Uani 1 1 d . . . . .
H3 H 0.295254 0.643948 0.658790 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4396(5) 0.7216(3) 0.6858(2) 0.0288(12) Uani 1 1 d . . . . .
H4A H 0.498922 0.700743 0.707520 0.035 Uiso 1 1 calc R U . . .
H4B H 0.378365 0.719112 0.713491 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4646(4) 0.7947(3) 0.6705(3) 0.0321(13) Uani 1 1 d . . . . .
H5A H 0.403670 0.815885 0.650766 0.039 Uiso 1 1 calc R U . . .
H5B H 0.480365 0.818946 0.709654 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5514(6) 0.8648(3) 0.5911(3) 0.0344(13) Uani 1 1 d . . . . .
H6A H 0.621899 0.877563 0.577506 0.041 Uiso 1 1 calc R U . . .
H6B H 0.525097 0.899911 0.619321 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4801(5) 0.8596(3) 0.5332(3) 0.0337(15) Uani 1 1 d . . . . .
H7A H 0.408888 0.847726 0.546139 0.040 Uiso 1 1 calc R U . . .
H7B H 0.477591 0.902672 0.510852 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5429(5) 0.8223(3) 0.4331(3) 0.0257(12) Uani 1 1 d . . . . .
H8 H 0.524894 0.865864 0.420173 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5894(4) 0.7788(3) 0.3858(3) 0.0247(12) Uani 1 1 d . . . . .
C10 C 0.6391(4) 0.7153(3) 0.4016(3) 0.0203(11) Uani 1 1 d . . . . .
C11 C 0.6797(4) 0.6754(3) 0.3509(3) 0.0221(11) Uani 1 1 d . . . . .
C12 C 0.7195(4) 0.6079(3) 0.3660(3) 0.0224(11) Uani 1 1 d . . . . .
H12 H 0.722322 0.594750 0.408573 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7825(5) 0.4988(3) 0.3461(3) 0.0290(13) Uani 1 1 d . . . . .
H13 H 0.786607 0.498738 0.392845 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8898(5) 0.4806(3) 0.3185(3) 0.0268(12) Uani 1 1 d . . . . .
C15 C 0.9087(5) 0.4840(4) 0.2530(3) 0.0358(15) Uani 1 1 d . . . . .
H15 H 0.856133 0.500013 0.225897 0.043 Uiso 1 1 calc R U . . .
C16 C 1.0051(6) 0.4638(4) 0.2279(4) 0.0447(17) Uani 1 1 d . . . . .
H16 H 1.016730 0.465637 0.184043 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0834(5) 0.4410(3) 0.2680(4) 0.0422(17) Uani 1 1 d . . . . .
H17 H 1.148038 0.427268 0.251293 0.051 Uiso 1 1 calc R U . . .
C18 C 1.0661(6) 0.4384(3) 0.3329(3) 0.0410(16) Uani 1 1 d . . . . .
H18 H 1.119270 0.423322 0.360069 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9692(5) 0.4583(3) 0.3578(3) 0.0347(15) Uani 1 1 d . . . . .
H19 H 0.958039 0.456510 0.401693 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6990(5) 0.4479(4) 0.3245(4) 0.0449(18) Uani 1 1 d . . . . .
H20A H 0.631386 0.460904 0.341257 0.067 Uiso 1 1 calc R U . . .
H20B H 0.717140 0.403634 0.339969 0.067 Uiso 1 1 calc R U . . .
H20C H 0.695973 0.447201 0.278694 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6792(4) 0.6998(3) 0.2887(3) 0.0271(12) Uani 1 1 d . . . . .
H21 H 0.708729 0.673480 0.256442 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6350(5) 0.7634(3) 0.2729(3) 0.0313(14) Uani 1 1 d . . . . .
C23 C 0.5905(4) 0.8007(3) 0.3214(3) 0.0281(12) Uani 1 1 d . . . . .
H23 H 0.559885 0.842226 0.311424 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6369(7) 0.7888(4) 0.2044(3) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.624351 0.836765 0.203968 0.074 Uiso 1 1 calc R U . . .
H24B H 0.582802 0.766309 0.180277 0.074 Uiso 1 1 calc R U . . .
H24C H 0.704593 0.779436 0.185802 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6567(4) 0.7968(4) 0.6638(3) 0.0314(12) Uani 1 1 d . . . . .
H25A H 0.646482 0.769609 0.701905 0.038 Uiso 1 1 calc R U . . .
H25B H 0.675753 0.842235 0.677017 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7459(5) 0.7666(3) 0.6240(3) 0.0269(13) Uani 1 1 d . . . . .
H26A H 0.757897 0.793959 0.586180 0.032 Uiso 1 1 calc R U . . .
H26B H 0.810666 0.765294 0.648684 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7729(4) 0.6487(3) 0.6232(3) 0.0214(12) Uani 1 1 d . . . . .
H27 H 0.834687 0.659810 0.644806 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7532(4) 0.5775(3) 0.6125(3) 0.0223(11) Uani 1 1 d . . . . .
C29 C 0.6571(4) 0.5537(3) 0.5847(2) 0.0166(10) Uani 1 1 d . . . . .
C30 C 0.4350(5) 0.3799(3) 0.4996(3) 0.0261(12) Uani 1 1 d . . . . .
H30 H 0.379089 0.408819 0.517065 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4044(5) 0.3059(3) 0.5096(3) 0.0344(13) Uani 1 1 d . . . . .
C32 C 0.3071(6) 0.2830(3) 0.4962(4) 0.0459(19) Uani 1 1 d . . . . .
H32 H 0.256699 0.313544 0.481529 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2788(7) 0.2157(4) 0.5032(4) 0.052(2) Uani 1 1 d . . . . .
H33 H 0.211460 0.201725 0.491421 0.062 Uiso 1 1 calc R U . . .
C34 C 0.3459(7) 0.1713(4) 0.5264(6) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.327654 0.125715 0.528470 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4433(7) 0.1925(4) 0.5477(5) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.488957 0.162251 0.567640 0.088 Uiso 1 1 calc R U . . .
C36 C 0.4728(6) 0.2599(4) 0.5391(5) 0.061(2) Uani 1 1 d . . . . .
H36 H 0.538741 0.274514 0.553149 0.073 Uiso 1 1 calc R U . . .
C37 C 0.4479(7) 0.3952(4) 0.4282(3) 0.0481(17) Uani 1 1 d . . . . .
H37A H 0.460013 0.442793 0.422386 0.072 Uiso 1 1 calc R U . . .
H37B H 0.384786 0.382201 0.405865 0.072 Uiso 1 1 calc R U . . .
H37C H 0.506823 0.370172 0.411616 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7226(5) 0.4386(3) 0.6000(3) 0.0273(13) Uani 1 1 d . . . . .
H38 H 0.712374 0.392226 0.595417 0.033 Uiso 1 1 calc R U . . .
C39 C 0.8157(4) 0.4610(3) 0.6278(3) 0.0289(13) Uani 1 1 d . . . . .
C40 C 0.8294(4) 0.5306(3) 0.6329(3) 0.0275(12) Uani 1 1 d . . . . .
H40 H 0.891819 0.546889 0.650597 0.033 Uiso 1 1 calc R U . . .
C41 C 0.8967(5) 0.4116(4) 0.6530(4) 0.0454(19) Uani 1 1 d . . . . .
H41A H 0.887118 0.406022 0.698221 0.068 Uiso 1 1 calc R U . . .
H41B H 0.966349 0.428793 0.644835 0.068 Uiso 1 1 calc R U . . .
H41C H 0.888123 0.368732 0.632121 0.068 Uiso 1 1 calc R U . . .
C42 C 0.2004(4) 0.5120(3) 0.5286(3) 0.0234(12) Uani 1 1 d . . . . .
C43 C 0.3197(4) 0.5713(2) 0.4562(3) 0.0188(9) Uani 1 1 d . . . . .
C44 C 0.3701(4) 0.5773(3) 0.3937(2) 0.0191(10) Uani 1 1 d . . . . .
H44 H 0.431644 0.602771 0.390251 0.023 Uiso 1 1 calc R U . . .
C45 C 0.3967(4) 0.5559(3) 0.2848(3) 0.0227(12) Uani 1 1 d . . . . .
H45 H 0.466873 0.573403 0.295688 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3422(5) 0.6054(3) 0.2402(3) 0.0246(11) Uani 1 1 d . . . . .
C47 C 0.3852(5) 0.6693(3) 0.2303(3) 0.0390(16) Uani 1 1 d . . . . .
H47 H 0.448438 0.681341 0.249758 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3325(7) 0.7154(4) 0.1906(4) 0.057(2) Uani 1 1 d . . . . .
H48 H 0.362172 0.757786 0.183404 0.068 Uiso 1 1 calc R U . . .
C49 C 0.2389(7) 0.6995(5) 0.1624(3) 0.057(2) Uani 1 1 d . . . . .
H49 H 0.204420 0.730967 0.136714 0.068 Uiso 1 1 calc R U . . .
C50 C 0.1964(7) 0.6374(4) 0.1720(3) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.132477 0.626218 0.152803 0.058 Uiso 1 1 calc R U . . .
C51 C 0.2473(5) 0.5900(3) 0.2104(3) 0.0328(14) Uani 1 1 d . . . . .
H51 H 0.217295 0.547462 0.216215 0.039 Uiso 1 1 calc R U . . .
C52 C 0.4080(5) 0.4855(3) 0.2561(3) 0.0288(13) Uani 1 1 d . . . . .
H52A H 0.445754 0.456875 0.285358 0.043 Uiso 1 1 calc R U . . .
H52B H 0.446243 0.488357 0.216622 0.043 Uiso 1 1 calc R U . . .
H52C H 0.339231 0.466776 0.248334 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1193(5) 0.4572(3) 0.5409(3) 0.0342(13) Uani 1 1 d . . . . .
H53A H 0.131834 0.437267 0.582009 0.051 Uiso 1 1 calc R U . . .
H53B H 0.124817 0.423008 0.508475 0.051 Uiso 1 1 calc R U . . .
H53C H 0.049776 0.476622 0.539968 0.051 Uiso 1 1 calc R U . . .
H57 H 0.204(4) 0.551(3) 0.618(3) 0.012(13) Uiso 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
Yb1 O1 2.159(3) . ?
Yb1 N5 2.430(5) . ?
Yb1 O3 2.155(3) . ?
Yb1 N7 2.395(4) . ?
Yb1 O5 2.156(4) . ?
Yb1 N1 2.408(4) . ?
Yb1 N2 2.595(4) . ?
Yb1 C1 3.152(5) . ?
O1 C1 1.302(6) . ?
N5 C7 1.469(7) . ?
N5 C8 1.279(7) . ?
O3 C10 1.294(6) . ?
N7 C26 1.464(7) . ?
N7 C27 1.278(7) . ?
O5 C29 1.298(6) . ?
N6 C44 1.273(7) . ?
N6 C45 1.478(7) . ?
N1 C3 1.286(7) . ?
N1 C4 1.468(6) . ?
N2 C5 1.484(7) . ?
N2 C6 1.498(7) . ?
N2 C25 1.490(7) . ?
N3 C12 1.268(7) . ?
N3 C13 1.472(7) . ?
C54 C55 1.467(7) . ?
C54 C29 1.425(7) . ?
C54 C38 1.391(8) . ?
C55 H55 0.98(6) . ?
C55 N4 1.268(6) . ?
N4 C30 1.463(7) . ?
C57 C2 1.396(8) . ?
C57 C42 1.380(8) . ?
C57 H57 0.93(5) . ?
C56 H56 0.9300 . ?
C56 C42 1.391(7) . ?
C56 C43 1.394(7) . ?
C1 C2 1.430(7) . ?
C1 C43 1.423(7) . ?
C2 C3 1.455(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.511(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.437(8) . ?
C9 C10 1.443(7) . ?
C9 C23 1.415(8) . ?
C10 C11 1.417(8) . ?
C11 C12 1.459(8) . ?
C11 C21 1.389(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.519(8) . ?
C13 C20 1.526(9) . ?
C14 C15 1.393(9) . ?
C14 C19 1.372(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.413(9) . ?
C22 C23 1.375(9) . ?
C22 C24 1.519(8) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.524(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.445(8) . ?
C28 C29 1.428(7) . ?
C28 C40 1.404(8) . ?
C30 H30 0.9800 . ?
C30 C31 1.525(8) . ?
C30 C37 1.535(8) . ?
C31 C32 1.342(9) . ?
C31 C36 1.399(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.313(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(10) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.387(8) . ?
C39 C40 1.389(8) . ?
C39 C41 1.510(8) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C53 1.514(7) . ?
C43 C44 1.460(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9800 . ?
C45 C46 1.517(8) . ?
C45 C52 1.521(8) . ?
C46 C47 1.389(8) . ?
C46 C51 1.387(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.401(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.361(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.355(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(9) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 N5 84.84(14) . . ?
O1 Yb1 N7 161.13(15) . . ?
O1 Yb1 N1 75.45(15) . . ?
O1 Yb1 N2 125.37(14) . . ?
O1 Yb1 C1 18.59(13) . . ?
N5 Yb1 N2 69.46(15) . . ?
N5 Yb1 C1 101.96(14) . . ?
O3 Yb1 O1 90.83(13) . . ?
O3 Yb1 N5 74.59(15) . . ?
O3 Yb1 N7 87.92(13) . . ?
O3 Yb1 O5 91.96(14) . . ?
O3 Yb1 N1 165.52(14) . . ?
O3 Yb1 N2 124.40(14) . . ?
O3 Yb1 C1 102.24(13) . . ?
N7 Yb1 N5 112.87(16) . . ?
N7 Yb1 N1 103.52(15) . . ?
N7 Yb1 N2 69.64(16) . . ?
N7 Yb1 C1 145.17(15) . . ?
O5 Yb1 O1 86.67(13) . . ?
O5 Yb1 N5 163.94(15) . . ?
O5 Yb1 N7 74.57(15) . . ?
O5 Yb1 N1 82.75(14) . . ?
O5 Yb1 N2 126.36(14) . . ?
O5 Yb1 C1 71.89(13) . . ?
N1 Yb1 N5 108.15(15) . . ?
N1 Yb1 N2 68.80(14) . . ?
N1 Yb1 C1 63.31(14) . . ?
N2 Yb1 C1 125.44(14) . . ?
C1 O1 Yb1 129.5(3) . . ?
C7 N5 Yb1 113.4(4) . . ?
C8 N5 Yb1 128.5(4) . . ?
C8 N5 C7 118.1(5) . . ?
C10 O3 Yb1 136.4(3) . . ?
C26 N7 Yb1 111.0(4) . . ?
C27 N7 Yb1 131.0(4) . . ?
C27 N7 C26 118.1(5) . . ?
C29 O5 Yb1 141.5(3) . . ?
C44 N6 C45 116.6(5) . . ?
C3 N1 Yb1 126.7(4) . . ?
C3 N1 C4 118.3(5) . . ?
C4 N1 Yb1 114.6(3) . . ?
C5 N2 Yb1 110.5(3) . . ?
C5 N2 C6 108.9(5) . . ?
C5 N2 C25 110.0(4) . . ?
C6 N2 Yb1 109.2(3) . . ?
C25 N2 Yb1 109.4(3) . . ?
C25 N2 C6 108.8(5) . . ?
C12 N3 C13 116.8(5) . . ?
C29 C54 C55 118.3(5) . . ?
C38 C54 C55 121.7(5) . . ?
C38 C54 C29 120.0(5) . . ?
C54 C55 H55 117(3) . . ?
N4 C55 C54 123.1(5) . . ?
N4 C55 H55 120(3) . . ?
C55 N4 C30 116.1(5) . . ?
C2 C57 H57 117(3) . . ?
C42 C57 C2 122.8(5) . . ?
C42 C57 H57 121(3) . . ?
C42 C56 H56 118.8 . . ?
C42 C56 C43 122.3(5) . . ?
C43 C56 H56 118.8 . . ?
O1 C1 Yb1 31.9(2) . . ?
O1 C1 C2 122.5(5) . . ?
O1 C1 C43 119.9(5) . . ?
C2 C1 Yb1 98.7(3) . . ?
C43 C1 Yb1 138.4(3) . . ?
C43 C1 C2 117.5(5) . . ?
C57 C2 C1 119.6(5) . . ?
C57 C2 C3 118.1(5) . . ?
C1 C2 C3 122.4(5) . . ?
N1 C3 C2 125.6(5) . . ?
N1 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
N1 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
N1 C4 C5 108.1(4) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
N2 C5 C4 110.5(5) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N2 C6 C7 111.4(5) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
N5 C7 C6 107.4(5) . . ?
N5 C7 H7A 110.2 . . ?
N5 C7 H7B 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N5 C8 H8 116.8 . . ?
N5 C8 C9 126.3(5) . . ?
C9 C8 H8 116.8 . . ?
C8 C9 C10 122.7(5) . . ?
C23 C9 C8 118.6(5) . . ?
C23 C9 C10 118.7(5) . . ?
O3 C10 C9 121.5(5) . . ?
O3 C10 C11 120.5(5) . . ?
C11 C10 C9 118.0(5) . . ?
C10 C11 C12 118.1(5) . . ?
C21 C11 C10 120.6(5) . . ?
C21 C11 C12 121.4(5) . . ?
N3 C12 C11 123.2(5) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 C13 H13 109.4 . . ?
N3 C13 C14 109.9(5) . . ?
N3 C13 C20 108.1(5) . . ?
C14 C13 H13 109.4 . . ?
C14 C13 C20 110.6(5) . . ?
C20 C13 H13 109.4 . . ?
C15 C14 C13 121.1(5) . . ?
C19 C14 C13 120.1(5) . . ?
C19 C14 C15 118.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.8(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21 119.1 . . ?
C11 C21 C22 121.9(6) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C24 120.5(6) . . ?
C23 C22 C21 117.8(5) . . ?
C23 C22 C24 121.7(6) . . ?
C9 C23 H23 118.6 . . ?
C22 C23 C9 122.9(6) . . ?
C22 C23 H23 118.6 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 C26 110.9(4) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N7 C26 C25 107.4(5) . . ?
N7 C26 H26A 110.2 . . ?
N7 C26 H26B 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
N7 C27 H27 116.7 . . ?
N7 C27 C28 126.6(5) . . ?
C28 C27 H27 116.7 . . ?
C29 C28 C27 122.1(5) . . ?
C40 C28 C27 118.4(5) . . ?
C40 C28 C29 119.4(5) . . ?
O5 C29 C54 120.1(5) . . ?
O5 C29 C28 122.3(5) . . ?
C54 C29 C28 117.5(5) . . ?
N4 C30 H30 108.9 . . ?
N4 C30 C31 111.2(5) . . ?
N4 C30 C37 108.4(5) . . ?
C31 C30 H30 108.9 . . ?
C31 C30 C37 110.4(5) . . ?
C37 C30 H30 108.9 . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 C36 116.3(6) . . ?
C36 C31 C30 121.6(6) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.6(7) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(7) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(7) . . ?
C35 C36 H36 119.7 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C54 C38 H38 118.4 . . ?
C39 C38 C54 123.1(5) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C40 117.0(5) . . ?
C38 C39 C41 121.2(6) . . ?
C40 C39 C41 121.8(6) . . ?
C28 C40 H40 118.5 . . ?
C39 C40 C28 122.9(5) . . ?
C39 C40 H40 118.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C57 C42 C56 117.7(5) . . ?
C57 C42 C53 120.9(5) . . ?
C56 C42 C53 121.4(5) . . ?
C56 C43 C1 120.1(5) . . ?
C56 C43 C44 121.3(5) . . ?
C1 C43 C44 118.6(4) . . ?
N6 C44 C43 122.8(5) . . ?
N6 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
N6 C45 H45 109.2 . . ?
N6 C45 C46 109.0(5) . . ?
N6 C45 C52 107.2(4) . . ?
C46 C45 H45 109.2 . . ?
C46 C45 C52 112.9(5) . . ?
C52 C45 H45 109.2 . . ?
C47 C46 C45 119.9(6) . . ?
C51 C46 C45 122.0(5) . . ?
C51 C46 C47 118.1(6) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(7) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(7) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(7) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.7(7) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 120.9(7) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
C45 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C1 C2 46.9(7) . . . . ?
Yb1 O1 C1 C43 -135.1(4) . . . . ?
Yb1 N5 C7 C6 53.1(5) . . . . ?
Yb1 N5 C8 C9 -1.5(8) . . . . ?
Yb1 O3 C10 C9 37.7(7) . . . . ?
Yb1 O3 C10 C11 -143.4(4) . . . . ?
Yb1 N7 C26 C25 59.4(5) . . . . ?
Yb1 N7 C27 C28 -3.3(8) . . . . ?
Yb1 O5 C29 C54 -166.0(4) . . . . ?
Yb1 O5 C29 C28 15.3(8) . . . . ?
Yb1 N1 C3 C2 -5.4(8) . . . . ?
Yb1 N1 C4 C5 52.2(5) . . . . ?
Yb1 N2 C5 C4 36.1(5) . . . . ?
Yb1 N2 C6 C7 36.8(6) . . . . ?
Yb1 N2 C25 C26 30.3(6) . . . . ?
Yb1 C1 C2 C57 -161.9(4) . . . . ?
Yb1 C1 C2 C3 18.1(5) . . . . ?
Yb1 C1 C43 C56 149.7(4) . . . . ?
Yb1 C1 C43 C44 -27.4(8) . . . . ?
O1 C1 C2 C57 175.1(5) . . . . ?
O1 C1 C2 C3 -4.9(8) . . . . ?
O1 C1 C43 C56 -176.1(5) . . . . ?
O1 C1 C43 C44 6.8(7) . . . . ?
N5 C8 C9 C10 -12.0(9) . . . . ?
N5 C8 C9 C23 170.8(5) . . . . ?
O3 C10 C11 C12 7.7(7) . . . . ?
O3 C10 C11 C21 -173.7(5) . . . . ?
N7 C27 C28 C29 -5.4(9) . . . . ?
N7 C27 C28 C40 177.5(5) . . . . ?
N6 C45 C46 C47 108.4(6) . . . . ?
N6 C45 C46 C51 -69.1(6) . . . . ?
N1 C4 C5 N2 -58.1(6) . . . . ?
N2 C6 C7 N5 -60.0(6) . . . . ?
N2 C25 C26 N7 -59.7(7) . . . . ?
N3 C13 C14 C15 -53.0(7) . . . . ?
N3 C13 C14 C19 129.2(6) . . . . ?
C54 C55 N4 C30 -176.3(5) . . . . ?
C54 C38 C39 C40 -1.2(9) . . . . ?
C54 C38 C39 C41 177.1(6) . . . . ?
C55 C54 C29 O5 2.3(7) . . . . ?
C55 C54 C29 C28 -179.0(5) . . . . ?
C55 C54 C38 C39 179.8(5) . . . . ?
C55 N4 C30 C31 -152.4(5) . . . . ?
C55 N4 C30 C37 86.1(6) . . . . ?
N4 C30 C31 C32 166.0(6) . . . . ?
N4 C30 C31 C36 -7.5(9) . . . . ?
C57 C2 C3 N1 166.3(5) . . . . ?
C56 C43 C44 N6 17.1(8) . . . . ?
C1 C2 C3 N1 -13.7(9) . . . . ?
C1 C43 C44 N6 -165.9(5) . . . . ?
C2 C57 C42 C56 -0.8(9) . . . . ?
C2 C57 C42 C53 179.4(5) . . . . ?
C2 C1 C43 C56 2.1(7) . . . . ?
C2 C1 C43 C44 -175.0(4) . . . . ?
C3 N1 C4 C5 -134.7(5) . . . . ?
C4 N1 C3 C2 -177.6(5) . . . . ?
C5 N2 C6 C7 -83.9(6) . . . . ?
C5 N2 C25 C26 151.9(5) . . . . ?
C6 N2 C5 C4 156.1(5) . . . . ?
C6 N2 C25 C26 -88.9(6) . . . . ?
C7 N5 C8 C9 177.4(5) . . . . ?
C8 N5 C7 C6 -125.9(5) . . . . ?
C8 C9 C10 O3 -2.9(8) . . . . ?
C8 C9 C10 C11 178.2(5) . . . . ?
C8 C9 C23 C22 178.7(5) . . . . ?
C9 C10 C11 C12 -173.4(5) . . . . ?
C9 C10 C11 C21 5.3(8) . . . . ?
C10 C9 C23 C22 1.5(8) . . . . ?
C10 C11 C12 N3 174.8(5) . . . . ?
C10 C11 C21 C22 -2.5(8) . . . . ?
C11 C21 C22 C23 -0.9(8) . . . . ?
C11 C21 C22 C24 179.3(6) . . . . ?
C12 N3 C13 C14 -130.1(6) . . . . ?
C12 N3 C13 C20 109.2(6) . . . . ?
C12 C11 C21 C22 176.1(5) . . . . ?
C13 N3 C12 C11 -176.5(5) . . . . ?
C13 C14 C15 C16 -176.4(6) . . . . ?
C13 C14 C19 C18 176.8(6) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C15 C14 C19 C18 -1.1(9) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C17 C18 C19 C14 0.1(10) . . . . ?
C19 C14 C15 C16 1.5(10) . . . . ?
C20 C13 C14 C15 66.3(8) . . . . ?
C20 C13 C14 C19 -111.6(6) . . . . ?
C21 C11 C12 N3 -3.9(8) . . . . ?
C21 C22 C23 C9 1.4(9) . . . . ?
C23 C9 C10 O3 174.2(5) . . . . ?
C23 C9 C10 C11 -4.7(7) . . . . ?
C24 C22 C23 C9 -178.8(6) . . . . ?
C25 N2 C5 C4 -84.7(6) . . . . ?
C25 N2 C6 C7 156.2(5) . . . . ?
C26 N7 C27 C28 177.2(5) . . . . ?
C27 N7 C26 C25 -121.0(5) . . . . ?
C27 C28 C29 O5 1.2(8) . . . . ?
C27 C28 C29 C54 -177.5(5) . . . . ?
C27 C28 C40 C39 176.7(6) . . . . ?
C29 C54 C55 N4 167.7(5) . . . . ?
C29 C54 C38 C39 0.3(9) . . . . ?
C29 C28 C40 C39 -0.5(9) . . . . ?
C30 C31 C32 C33 178.2(6) . . . . ?
C30 C31 C36 C35 -180.0(8) . . . . ?
C31 C32 C33 C34 3.0(13) . . . . ?
C32 C31 C36 C35 6.2(13) . . . . ?
C32 C33 C34 C35 4.1(16) . . . . ?
C33 C34 C35 C36 -5.6(16) . . . . ?
C34 C35 C36 C31 0.4(15) . . . . ?
C36 C31 C32 C33 -8.0(11) . . . . ?
C37 C30 C31 C32 -73.6(9) . . . . ?
C37 C30 C31 C36 112.8(8) . . . . ?
C38 C54 C55 N4 -11.8(9) . . . . ?
C38 C54 C29 O5 -178.2(5) . . . . ?
C38 C54 C29 C28 0.5(8) . . . . ?
C38 C39 C40 C28 1.3(9) . . . . ?
C40 C28 C29 O5 178.2(5) . . . . ?
C40 C28 C29 C54 -0.4(8) . . . . ?
C41 C39 C40 C28 -177.0(6) . . . . ?
C42 C57 C2 C1 2.5(8) . . . . ?
C42 C57 C2 C3 -177.6(5) . . . . ?
C42 C56 C43 C1 -0.5(8) . . . . ?
C42 C56 C43 C44 176.6(5) . . . . ?
C43 C56 C42 C57 -0.3(8) . . . . ?
C43 C56 C42 C53 179.5(5) . . . . ?
C43 C1 C2 C57 -3.0(7) . . . . ?
C43 C1 C2 C3 177.0(5) . . . . ?
C44 N6 C45 C46 -106.6(6) . . . . ?
C44 N6 C45 C52 130.8(5) . . . . ?
C45 N6 C44 C43 -176.2(5) . . . . ?
C45 C46 C47 C48 -178.0(6) . . . . ?
C45 C46 C51 C50 177.1(6) . . . . ?
C46 C47 C48 C49 1.2(11) . . . . ?
C47 C46 C51 C50 -0.4(9) . . . . ?
C47 C48 C49 C50 -1.0(12) . . . . ?
C48 C49 C50 C51 0.1(11) . . . . ?
C49 C50 C51 C46 0.6(10) . . . . ?
C51 C46 C47 C48 -0.4(9) . . . . ?
C52 C45 C46 C47 -132.5(6) . . . . ?
C52 C45 C46 C51 50.0(7) . . . . ?


_olex2_submission_original_sample_id SH_yb_minus
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d8v4156_0m
_database_code_depnum_ccdc_archive 'CCDC 2428867'
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Shh@chem.ku.dk
_chemical_name_common            ?
_chemical_name_systematic        'SH 179 (-a)LYb'
_chemical_formula_moiety         'C57 H60 N7 O3 Yb'
_chemical_formula_sum            'C57 H60 N7 O3 Yb'
_chemical_formula_weight         1064.16
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.6436(5)
_cell_length_b                   19.7460(9)
_cell_length_c                   20.9552(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5231.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1109 before and 0.0675 after correction. The Ratio of minimum to maximum transmission is 0.8702. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2180
_exptl_crystal_preparation       'See article'
_exptl_crystal_recrystallization_method 'See article'
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74587
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                13264
_reflns_number_total             14033
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 5778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         14033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+0.6763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C012(H012), C01M(H01X)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00X(H00C,H00F), C00Z(H00G,H00H), C010(H01A,H01B), C013(H01C,
 H01D), C01B(H01H,H01I)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00V(H00V), C00Y(H00Y), C014(H014), C015(H015), C016(H016),
 C019(H019), C01D(H01M), C01E(H01N), C01G(H01O), C01I(H01S), C01K(H01T),
 C01N(H01Y), C01P(H01), C01Q(H1), C01R(H2), C01S(H3), C01T(H4), C01U(H5),
 C01V(H6)
2.d Idealised Me refined as rotating group:
 C01A(H01E,H01F,H01G), C01C(H01J,H01K,H01L), C01H(H01P,H01Q,H01R), C01L(H01U,
 H01V,H01W), C01O(H01Z,H,HA), C01W(H7,HB,HC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb01 Yb 0.55337(2) 0.69955(2) 0.45432(2) 0.01549(4) Uani 1 1 d . . . . .
O002 O 0.41599(16) 0.66596(12) 0.50664(10) 0.0183(4) Uani 1 1 d . . . . .
O003 O 0.58226(16) 0.59424(12) 0.43360(10) 0.0191(5) Uani 1 1 d . . . . .
O004 O 0.64838(15) 0.69545(12) 0.53950(9) 0.0201(4) Uani 1 1 d . . . . .
N005 N 0.71481(18) 0.69787(17) 0.39429(11) 0.0189(5) Uani 1 1 d . . . . .
N006 N 0.52357(19) 0.80703(16) 0.50822(13) 0.0237(6) Uani 1 1 d . . . . .
N007 N 0.5567(2) 0.79900(15) 0.37308(12) 0.0241(5) Uani 1 1 d . . . . .
N008 N 0.41797(19) 0.68559(14) 0.37416(12) 0.0188(6) Uani 1 1 d . . . . .
N009 N 0.3337(2) 0.54928(15) 0.65616(12) 0.0206(6) Uani 1 1 d . . . . .
C00A C 0.3070(2) 0.60600(18) 0.43227(14) 0.0173(6) Uani 1 1 d . . . . .
N00B N 0.5338(2) 0.39549(15) 0.46828(12) 0.0227(6) Uani 1 1 d . . . . .
C00C C 0.6435(2) 0.48181(17) 0.42157(14) 0.0187(6) Uani 1 1 d . . . . .
C00D C 0.5451(2) 0.45655(15) 0.45046(14) 0.0185(5) Uani 1 1 d . . . . .
H00D H 0.487797 0.487081 0.456017 0.022 Uiso 1 1 calc R U . . .
C00E C 0.2319(2) 0.55492(19) 0.42330(15) 0.0209(7) Uani 1 1 d . . . . .
H00E H 0.201519 0.549621 0.382147 0.025 Uiso 1 1 calc R U . . .
C00F C 0.6388(2) 0.71596(17) 0.59806(14) 0.0186(6) Uani 1 1 d . . . . .
C00G C 0.7534(2) 0.57688(18) 0.38791(14) 0.0198(6) Uani 1 1 d . . . . .
C00H C 0.3196(2) 0.57142(16) 0.54383(15) 0.0172(5) Uani 1 1 d . . . . .
N00I N 0.7499(2) 0.56682(17) 0.67620(13) 0.0270(6) Uani 1 1 d . . . . .
C00J C 0.6790(2) 0.67599(17) 0.64891(14) 0.0198(6) Uani 1 1 d . . . . .
C00K C 0.5893(2) 0.77896(18) 0.61369(16) 0.0213(7) Uani 1 1 d . . . . .
C00L C 0.3372(2) 0.64679(18) 0.37738(14) 0.0192(6) Uani 1 1 d . . . . .
C00M C 0.7734(2) 0.64783(19) 0.37692(15) 0.0201(7) Uani 1 1 d . . . . .
H00M H 0.836474 0.658796 0.354513 0.024 Uiso 1 1 calc R U . . .
C00N C 0.3511(2) 0.61645(16) 0.49451(13) 0.0159(6) Uani 1 1 d . . . . .
C00O C 0.6563(2) 0.55317(17) 0.41545(13) 0.0166(6) Uani 1 1 d . . . . .
C00P C 0.2455(2) 0.52081(17) 0.53152(14) 0.0202(6) Uani 1 1 d . . . . .
H00P H 0.225432 0.491398 0.565283 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.7189(2) 0.60798(18) 0.63406(15) 0.0206(6) Uani 1 1 d . . . . .
H00Q H 0.721557 0.594269 0.590633 0.025 Uiso 1 1 calc R U . . .
C00R C 0.5426(3) 0.82279(17) 0.56650(16) 0.0243(7) Uani 1 1 d . . . . .
H00R H 0.524162 0.867283 0.579709 0.029 Uiso 1 1 calc R U . . .
C00S C 0.3706(2) 0.57740(17) 0.60643(14) 0.0179(6) Uani 1 1 d . . . . .
H00S H 0.433620 0.603316 0.609901 0.021 Uiso 1 1 calc R U . . .
C00T C 0.4803(3) 0.85961(19) 0.46600(18) 0.0306(8) Uani 1 1 d . . . . .
H00A H 0.477719 0.903624 0.488578 0.037 Uiso 1 1 calc R U . . .
H00B H 0.407635 0.847482 0.452642 0.037 Uiso 1 1 calc R U . . .
C00U C 0.6344(3) 0.7637(2) 0.72691(16) 0.0278(8) Uani 1 1 d . . . . .
C00V C 0.5899(2) 0.8008(2) 0.67793(15) 0.0262(7) Uani 1 1 d . . . . .
H00V H 0.558077 0.843029 0.687905 0.031 Uiso 1 1 calc R U . . .
C00W C 0.3963(2) 0.55603(18) 0.71521(14) 0.0201(6) Uani 1 1 d . . . . .
H00W H 0.467939 0.574056 0.704243 0.024 Uiso 1 1 calc R U . . .
C00X C 0.6574(2) 0.7964(2) 0.33571(16) 0.0284(7) Uani 1 1 d . . . . .
H00C H 0.677008 0.842625 0.321883 0.034 Uiso 1 1 calc R U . . .
H00F H 0.646953 0.768310 0.297065 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.3845(3) 0.6694(2) 0.76949(19) 0.0339(8) Uani 1 1 d . . . . .
H00Y H 0.449037 0.681502 0.749262 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.4647(2) 0.7944(2) 0.32908(16) 0.0285(8) Uani 1 1 d . . . . .
H00G H 0.480843 0.819061 0.289114 0.034 Uiso 1 1 calc R U . . .
H00H H 0.402388 0.816052 0.349108 0.034 Uiso 1 1 calc R U . . .
C010 C 0.5519(3) 0.86457(17) 0.40828(17) 0.0307(7) Uani 1 1 d . . . . .
H01A H 0.525337 0.900392 0.379390 0.037 Uiso 1 1 calc R U . . .
H01B H 0.623990 0.877463 0.422206 0.037 Uiso 1 1 calc R U . . .
C011 C 0.3417(3) 0.60536(18) 0.75978(14) 0.0211(6) Uani 1 1 d . . . . .
C012 C 0.4336(3) 0.37916(17) 0.49983(15) 0.0234(7) Uani 1 1 d . . . . .
H012 H 0.376697 0.408925 0.482124 0.028 Uiso 1 1 calc R U . . .
C013 C 0.7465(3) 0.76651(19) 0.37580(17) 0.0253(7) Uani 1 1 d . . . . .
H01C H 0.812858 0.765075 0.350773 0.030 Uiso 1 1 calc R U . . .
H01D H 0.758503 0.794613 0.414249 0.030 Uiso 1 1 calc R U . . .
C014 C 0.7218(3) 0.43797(19) 0.40062(16) 0.0246(7) Uani 1 1 d . . . . .
H014 H 0.710863 0.390603 0.405086 0.030 Uiso 1 1 calc R U . . .
C015 C 0.6781(2) 0.7006(2) 0.71121(14) 0.0248(7) Uani 1 1 d . . . . .
H015 H 0.708151 0.673691 0.744158 0.030 Uiso 1 1 calc R U . . .
C016 C 0.9700(3) 0.45914(19) 0.64273(17) 0.0309(8) Uani 1 1 d . . . . .
H016 H 0.959192 0.457743 0.597888 0.037 Uiso 1 1 calc R U . . .
C017 C 0.1998(2) 0.51165(18) 0.47161(15) 0.0221(7) Uani 1 1 d . . . . .
C018 C 0.4031(3) 0.3055(2) 0.48917(17) 0.0298(7) Uani 1 1 d . . . . .
C019 C 0.3048(3) 0.2821(2) 0.5038(2) 0.0395(10) Uani 1 1 d . . . . .
H019 H 0.253859 0.313048 0.519845 0.047 Uiso 1 1 calc R U . . .
C01A C 0.4083(3) 0.48550(19) 0.74386(16) 0.0258(7) Uani 1 1 d . . . . .
H01E H 0.338241 0.465426 0.750258 0.039 Uiso 1 1 calc R U . . .
H01F H 0.444936 0.488765 0.784962 0.039 Uiso 1 1 calc R U . . .
H01G H 0.449537 0.456973 0.714769 0.039 Uiso 1 1 calc R U . . .
C01B C 0.4394(3) 0.72113(18) 0.31376(14) 0.0245(7) Uani 1 1 d . . . . .
H01H H 0.376742 0.718633 0.285510 0.029 Uiso 1 1 calc R U . . .
H01I H 0.499888 0.699751 0.291538 0.029 Uiso 1 1 calc R U . . .
C01C C 0.6367(4) 0.7893(2) 0.79497(17) 0.0424(11) Uani 1 1 d . . . . .
H01J H 0.601982 0.833626 0.797123 0.064 Uiso 1 1 calc R U . . .
H01K H 0.710233 0.793623 0.809180 0.064 Uiso 1 1 calc R U . . .
H01L H 0.599341 0.757267 0.822667 0.064 Uiso 1 1 calc R U . . .
C01D C 0.9076(3) 0.4840(2) 0.74753(18) 0.0331(9) Uani 1 1 d . . . . .
H01M H 0.853683 0.499963 0.775263 0.040 Uiso 1 1 calc R U . . .
C01E C 0.8296(2) 0.52996(19) 0.36772(15) 0.0242(7) Uani 1 1 d . . . . .
H01N H 0.893366 0.546475 0.349448 0.029 Uiso 1 1 calc R U . . .
C01F C 0.8894(3) 0.48100(18) 0.68171(16) 0.0238(7) Uani 1 1 d . . . . .
C01G C 0.2386(4) 0.6995(3) 0.83747(19) 0.0500(11) Uani 1 1 d . . . . .
H01O H 0.203329 0.731599 0.863679 0.060 Uiso 1 1 calc R U . . .
C01H C 0.4460(4) 0.3939(2) 0.57168(16) 0.0422(9) Uani 1 1 d . . . . .
H01P H 0.505173 0.367388 0.588720 0.063 Uiso 1 1 calc R U . . .
H01Q H 0.380800 0.381336 0.594032 0.063 Uiso 1 1 calc R U . . .
H01R H 0.459978 0.442226 0.577970 0.063 Uiso 1 1 calc R U . . .
C01I C 0.2761(4) 0.2150(2) 0.4962(2) 0.0471(12) Uani 1 1 d . . . . .
H01S H 0.207670 0.200335 0.508908 0.057 Uiso 1 1 calc R U . . .
C01J C 0.8161(3) 0.46062(19) 0.37322(17) 0.0260(7) Uani 1 1 d . . . . .
C01K C 1.0042(3) 0.4636(3) 0.7724(2) 0.0408(10) Uani 1 1 d . . . . .
H01T H 1.015645 0.465184 0.817138 0.049 Uiso 1 1 calc R U . . .
C01L C 0.1194(3) 0.4568(2) 0.45991(19) 0.0326(8) Uani 1 1 d . . . . .
H01U H 0.049557 0.477305 0.453680 0.049 Uiso 1 1 calc R U . . .
H01V H 0.117217 0.426289 0.496748 0.049 Uiso 1 1 calc R U . . .
H01W H 0.139099 0.431183 0.421670 0.049 Uiso 1 1 calc R U . . .
C01M C 0.7820(3) 0.49927(19) 0.65397(16) 0.0270(7) Uani 1 1 d . . . . .
H01X H 0.786446 0.499296 0.606320 0.032 Uiso 1 1 calc R U . . .
C01N C 0.4722(3) 0.2594(2) 0.4601(3) 0.0492(11) Uani 1 1 d . . . . .
H01Y H 0.540051 0.274075 0.446331 0.059 Uiso 1 1 calc R U . . .
C01O C 0.6982(3) 0.4480(2) 0.6754(2) 0.0403(10) Uani 1 1 d . . . . .
H01Z H 0.691338 0.449485 0.721925 0.060 Uiso 1 1 calc R U . . .
H H 0.719610 0.402425 0.662134 0.060 Uiso 1 1 calc R U . . .
HA H 0.630152 0.459355 0.655721 0.060 Uiso 1 1 calc R U . . .
C01P C 1.0668(3) 0.4390(2) 0.66767(19) 0.0378(9) Uani 1 1 d . . . . .
H01 H 1.121491 0.423974 0.640030 0.045 Uiso 1 1 calc R U . . .
C01Q C 1.0833(3) 0.4411(2) 0.7329(2) 0.0381(9) Uani 1 1 d . . . . .
H1 H 1.149069 0.426916 0.750227 0.046 Uiso 1 1 calc R U . . .
C01R C 0.3329(4) 0.7160(2) 0.8089(2) 0.0487(11) Uani 1 1 d . . . . .
H2 H 0.363328 0.759329 0.816012 0.058 Uiso 1 1 calc R U . . .
C01S C 0.1955(4) 0.6366(3) 0.82807(18) 0.0422(11) Uani 1 1 d . . . . .
H3 H 0.130396 0.625115 0.847928 0.051 Uiso 1 1 calc R U . . .
C01T C 0.2468(3) 0.5896(2) 0.78954(15) 0.0294(8) Uani 1 1 d . . . . .
H4 H 0.216440 0.546077 0.783508 0.035 Uiso 1 1 calc R U . . .
C01U C 0.4422(4) 0.1920(2) 0.4511(3) 0.0630(14) Uani 1 1 d . . . . .
H5 H 0.489497 0.161080 0.431298 0.076 Uiso 1 1 calc R U . . .
C01V C 0.3446(4) 0.1703(3) 0.4709(3) 0.0632(16) Uani 1 1 d . . . . .
H6 H 0.325432 0.124034 0.466807 0.076 Uiso 1 1 calc R U . . .
C01W C 0.8972(3) 0.4109(2) 0.3483(2) 0.0414(10) Uani 1 1 d . . . . .
H7 H 0.889297 0.367578 0.370530 0.062 Uiso 1 1 calc R U . . .
HB H 0.968418 0.428872 0.355786 0.062 Uiso 1 1 calc R U . . .
HC H 0.886494 0.404192 0.302419 0.062 Uiso 1 1 calc R U . . .
H00L H 0.295(3) 0.642(2) 0.3398(18) 0.024(10) Uiso 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 O002 2.158(2) . ?
Yb01 O003 2.156(2) . ?
Yb01 O004 2.1531(19) . ?
Yb01 N005 2.398(2) . ?
Yb01 N006 2.434(3) . ?
Yb01 N007 2.599(3) . ?
Yb01 N008 2.414(2) . ?
Yb01 C00N 3.153(3) . ?
O002 C00N 1.301(4) . ?
O003 C00O 1.296(4) . ?
O004 C00F 1.298(4) . ?
N005 C00M 1.288(5) . ?
N005 C013 1.465(5) . ?
N006 C00R 1.283(4) . ?
N006 C00T 1.470(4) . ?
N007 C00X 1.496(4) . ?
N007 C00Z 1.487(4) . ?
N007 C010 1.491(5) . ?
N008 C00L 1.278(4) . ?
N008 C01B 1.472(4) . ?
N009 C00S 1.269(4) . ?
N009 C00W 1.475(4) . ?
C00A C00E 1.398(5) . ?
C00A C00L 1.455(4) . ?
C00A C00N 1.434(4) . ?
N00B C00D 1.270(4) . ?
N00B C012 1.465(4) . ?
C00C C00D 1.470(4) . ?
C00C C00O 1.424(5) . ?
C00C C014 1.387(4) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C017 1.386(5) . ?
C00F C00J 1.420(4) . ?
C00F C00K 1.430(5) . ?
C00G C00M 1.442(5) . ?
C00G C00O 1.435(4) . ?
C00G C01E 1.402(5) . ?
C00H C00N 1.420(4) . ?
C00H C00P 1.394(4) . ?
C00H C00S 1.466(4) . ?
N00I C00Q 1.262(4) . ?
N00I C01M 1.470(5) . ?
C00J C00Q 1.468(5) . ?
C00J C015 1.393(4) . ?
C00K C00R 1.441(5) . ?
C00K C00V 1.413(4) . ?
C00L H00L 0.96(4) . ?
C00M H00M 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C017 1.394(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00T C010 1.514(5) . ?
C00U C00V 1.380(5) . ?
C00U C015 1.403(6) . ?
C00U C01C 1.513(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 1.0000 . ?
C00W C011 1.516(5) . ?
C00W C01A 1.524(5) . ?
C00X H00C 0.9900 . ?
C00X H00F 0.9900 . ?
C00X C013 1.523(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.390(5) . ?
C00Y C01R 1.398(6) . ?
C00Z H00G 0.9900 . ?
C00Z H00H 0.9900 . ?
C00Z C01B 1.516(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 C01T 1.387(5) . ?
C012 H012 1.0000 . ?
C012 C018 1.521(5) . ?
C012 C01H 1.541(5) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C014 H014 0.9500 . ?
C014 C01J 1.397(5) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.375(5) . ?
C016 C01P 1.389(5) . ?
C017 C01L 1.505(4) . ?
C018 C019 1.361(5) . ?
C018 C01N 1.403(6) . ?
C019 H019 0.9500 . ?
C019 C01I 1.383(6) . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01A H01G 0.9800 . ?
C01B H01H 0.9900 . ?
C01B H01I 0.9900 . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D H01M 0.9500 . ?
C01D C01F 1.400(5) . ?
C01D C01K 1.387(5) . ?
C01E H01N 0.9500 . ?
C01E C01J 1.385(5) . ?
C01F C01M 1.521(5) . ?
C01G H01O 0.9500 . ?
C01G C01R 1.374(7) . ?
C01G C01S 1.370(7) . ?
C01H H01P 0.9800 . ?
C01H H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01I H01S 0.9500 . ?
C01I C01V 1.344(7) . ?
C01J C01W 1.512(5) . ?
C01K H01T 0.9500 . ?
C01K C01Q 1.372(6) . ?
C01L H01U 0.9800 . ?
C01L H01V 0.9800 . ?
C01L H01W 0.9800 . ?
C01M H01X 1.0000 . ?
C01M C01O 1.532(6) . ?
C01N H01Y 0.9500 . ?
C01N C01U 1.397(6) . ?
C01O H01Z 0.9800 . ?
C01O H 0.9800 . ?
C01O HA 0.9800 . ?
C01P H01 0.9500 . ?
C01P C01Q 1.382(6) . ?
C01Q H1 0.9500 . ?
C01R H2 0.9500 . ?
C01S H3 0.9500 . ?
C01S C01T 1.391(6) . ?
C01T H4 0.9500 . ?
C01U H5 0.9500 . ?
C01U C01V 1.370(7) . ?
C01V H6 0.9500 . ?
C01W H7 0.9800 . ?
C01W HB 0.9800 . ?
C01W HC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Yb01 N005 161.30(10) . . ?
O002 Yb01 N006 84.70(9) . . ?
O002 Yb01 N007 125.31(8) . . ?
O002 Yb01 N008 75.39(8) . . ?
O002 Yb01 C00N 18.51(8) . . ?
O003 Yb01 O002 86.69(8) . . ?
O003 Yb01 N005 74.74(10) . . ?
O003 Yb01 N006 163.96(9) . . ?
O003 Yb01 N007 126.45(8) . . ?
O003 Yb01 N008 82.52(9) . . ?
O003 Yb01 C00N 71.89(8) . . ?
O004 Yb01 O002 90.93(8) . . ?
O004 Yb01 O003 92.07(9) . . ?
O004 Yb01 N005 87.68(7) . . ?
O004 Yb01 N006 74.60(9) . . ?
O004 Yb01 N007 124.21(9) . . ?
O004 Yb01 N008 165.51(8) . . ?
O004 Yb01 C00N 102.21(8) . . ?
N005 Yb01 N006 112.79(10) . . ?
N005 Yb01 N007 69.70(9) . . ?
N005 Yb01 N008 103.71(8) . . ?
N005 Yb01 C00N 145.42(10) . . ?
N006 Yb01 N007 69.37(9) . . ?
N006 Yb01 C00N 101.79(8) . . ?
N007 Yb01 C00N 125.55(8) . . ?
N008 Yb01 N006 108.23(9) . . ?
N008 Yb01 N007 69.03(9) . . ?
N008 Yb01 C00N 63.35(8) . . ?
C00N O002 Yb01 129.70(18) . . ?
C00O O003 Yb01 141.8(2) . . ?
C00F O004 Yb01 136.03(18) . . ?
C00M N005 Yb01 130.5(2) . . ?
C00M N005 C013 118.5(3) . . ?
C013 N005 Yb01 111.0(2) . . ?
C00R N006 Yb01 128.6(2) . . ?
C00R N006 C00T 118.1(3) . . ?
C00T N006 Yb01 113.2(2) . . ?
C00X N007 Yb01 109.3(2) . . ?
C00Z N007 Yb01 110.3(2) . . ?
C00Z N007 C00X 109.8(2) . . ?
C00Z N007 C010 109.1(3) . . ?
C010 N007 Yb01 109.35(18) . . ?
C010 N007 C00X 108.9(3) . . ?
C00L N008 Yb01 126.7(2) . . ?
C00L N008 C01B 118.5(3) . . ?
C01B N008 Yb01 114.42(19) . . ?
C00S N009 C00W 116.9(3) . . ?
C00E C00A C00L 118.1(3) . . ?
C00E C00A C00N 119.4(3) . . ?
C00N C00A C00L 122.5(3) . . ?
C00D N00B C012 116.0(3) . . ?
C00O C00C C00D 118.0(3) . . ?
C014 C00C C00D 121.5(3) . . ?
C014 C00C C00O 120.5(3) . . ?
N00B C00D C00C 122.6(3) . . ?
N00B C00D H00D 118.7 . . ?
C00C C00D H00D 118.7 . . ?
C00A C00E H00E 118.5 . . ?
C017 C00E C00A 123.1(3) . . ?
C017 C00E H00E 118.5 . . ?
O004 C00F C00J 120.1(3) . . ?
O004 C00F C00K 121.9(3) . . ?
C00J C00F C00K 117.9(3) . . ?
C00O C00G C00M 122.1(3) . . ?
C01E C00G C00M 118.2(3) . . ?
C01E C00G C00O 119.6(3) . . ?
C00N C00H C00S 118.5(3) . . ?
C00P C00H C00N 120.2(3) . . ?
C00P C00H C00S 121.2(3) . . ?
C00Q N00I C01M 116.6(3) . . ?
C00F C00J C00Q 118.2(3) . . ?
C015 C00J C00F 120.4(3) . . ?
C015 C00J C00Q 121.3(3) . . ?
C00F C00K C00R 123.0(3) . . ?
C00V C00K C00F 118.7(3) . . ?
C00V C00K C00R 118.2(3) . . ?
N008 C00L C00A 125.7(3) . . ?
N008 C00L H00L 117(2) . . ?
C00A C00L H00L 117(2) . . ?
N005 C00M C00G 126.8(3) . . ?
N005 C00M H00M 116.6 . . ?
C00G C00M H00M 116.6 . . ?
O002 C00N Yb01 31.79(12) . . ?
O002 C00N C00A 122.1(3) . . ?
O002 C00N C00H 120.3(3) . . ?
C00A C00N Yb01 98.49(18) . . ?
C00H C00N Yb01 138.40(19) . . ?
C00H C00N C00A 117.6(3) . . ?
O003 C00O C00C 120.7(3) . . ?
O003 C00O C00G 122.1(3) . . ?
C00C C00O C00G 117.2(3) . . ?
C00H C00P H00P 118.7 . . ?
C00H C00P C017 122.6(3) . . ?
C017 C00P H00P 118.7 . . ?
N00I C00Q C00J 123.2(3) . . ?
N00I C00Q H00Q 118.4 . . ?
C00J C00Q H00Q 118.4 . . ?
N006 C00R C00K 125.8(3) . . ?
N006 C00R H00R 117.1 . . ?
C00K C00R H00R 117.1 . . ?
N009 C00S C00H 122.6(3) . . ?
N009 C00S H00S 118.7 . . ?
C00H C00S H00S 118.7 . . ?
N006 C00T H00A 110.2 . . ?
N006 C00T H00B 110.2 . . ?
N006 C00T C010 107.7(3) . . ?
H00A C00T H00B 108.5 . . ?
C010 C00T H00A 110.2 . . ?
C010 C00T H00B 110.2 . . ?
C00V C00U C015 117.2(3) . . ?
C00V C00U C01C 122.1(4) . . ?
C015 C00U C01C 120.7(4) . . ?
C00K C00V H00V 118.4 . . ?
C00U C00V C00K 123.3(4) . . ?
C00U C00V H00V 118.4 . . ?
N009 C00W H00W 109.0 . . ?
N009 C00W C011 109.3(3) . . ?
N009 C00W C01A 107.5(3) . . ?
C011 C00W H00W 109.0 . . ?
C011 C00W C01A 112.9(3) . . ?
C01A C00W H00W 109.0 . . ?
N007 C00X H00C 109.5 . . ?
N007 C00X H00F 109.5 . . ?
N007 C00X C013 110.7(3) . . ?
H00C C00X H00F 108.1 . . ?
C013 C00X H00C 109.5 . . ?
C013 C00X H00F 109.5 . . ?
C011 C00Y H00Y 119.9 . . ?
C011 C00Y C01R 120.2(4) . . ?
C01R C00Y H00Y 119.9 . . ?
N007 C00Z H00G 109.5 . . ?
N007 C00Z H00H 109.5 . . ?
N007 C00Z C01B 110.8(3) . . ?
H00G C00Z H00H 108.1 . . ?
C01B C00Z H00G 109.5 . . ?
C01B C00Z H00H 109.5 . . ?
N007 C010 C00T 111.3(3) . . ?
N007 C010 H01A 109.4 . . ?
N007 C010 H01B 109.4 . . ?
C00T C010 H01A 109.4 . . ?
C00T C010 H01B 109.4 . . ?
H01A C010 H01B 108.0 . . ?
C00Y C011 C00W 119.8(3) . . ?
C01T C011 C00W 121.8(3) . . ?
C01T C011 C00Y 118.3(3) . . ?
N00B C012 H012 109.0 . . ?
N00B C012 C018 111.3(3) . . ?
N00B C012 C01H 108.1(3) . . ?
C018 C012 H012 109.0 . . ?
C018 C012 C01H 110.5(3) . . ?
C01H C012 H012 109.0 . . ?
N005 C013 C00X 107.6(3) . . ?
N005 C013 H01C 110.2 . . ?
N005 C013 H01D 110.2 . . ?
C00X C013 H01C 110.2 . . ?
C00X C013 H01D 110.2 . . ?
H01C C013 H01D 108.5 . . ?
C00C C014 H014 118.7 . . ?
C00C C014 C01J 122.7(3) . . ?
C01J C014 H014 118.7 . . ?
C00J C015 C00U 122.2(3) . . ?
C00J C015 H015 118.9 . . ?
C00U C015 H015 118.9 . . ?
C01F C016 H016 119.4 . . ?
C01F C016 C01P 121.3(3) . . ?
C01P C016 H016 119.4 . . ?
C00E C017 C00P 117.1(3) . . ?
C00E C017 C01L 121.5(3) . . ?
C00P C017 C01L 121.4(3) . . ?
C019 C018 C012 121.6(4) . . ?
C019 C018 C01N 116.5(4) . . ?
C01N C018 C012 121.8(3) . . ?
C018 C019 H019 118.7 . . ?
C018 C019 C01I 122.7(4) . . ?
C01I C019 H019 118.7 . . ?
C00W C01A H01E 109.5 . . ?
C00W C01A H01F 109.5 . . ?
C00W C01A H01G 109.5 . . ?
H01E C01A H01F 109.5 . . ?
H01E C01A H01G 109.5 . . ?
H01F C01A H01G 109.5 . . ?
N008 C01B C00Z 108.1(3) . . ?
N008 C01B H01H 110.1 . . ?
N008 C01B H01I 110.1 . . ?
C00Z C01B H01H 110.1 . . ?
C00Z C01B H01I 110.1 . . ?
H01H C01B H01I 108.4 . . ?
C00U C01C H01J 109.5 . . ?
C00U C01C H01K 109.5 . . ?
C00U C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
C01F C01D H01M 119.9 . . ?
C01K C01D H01M 119.9 . . ?
C01K C01D C01F 120.2(4) . . ?
C00G C01E H01N 118.5 . . ?
C01J C01E C00G 122.9(3) . . ?
C01J C01E H01N 118.5 . . ?
C016 C01F C01D 118.5(3) . . ?
C016 C01F C01M 120.6(3) . . ?
C01D C01F C01M 120.9(3) . . ?
C01R C01G H01O 120.1 . . ?
C01S C01G H01O 120.1 . . ?
C01S C01G C01R 119.8(4) . . ?
C012 C01H H01P 109.5 . . ?
C012 C01H H01Q 109.5 . . ?
C012 C01H H01R 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
H01P C01H H01R 109.5 . . ?
H01Q C01H H01R 109.5 . . ?
C019 C01I H01S 119.9 . . ?
C01V C01I C019 120.3(4) . . ?
C01V C01I H01S 119.9 . . ?
C014 C01J C01W 120.9(3) . . ?
C01E C01J C014 117.1(3) . . ?
C01E C01J C01W 121.9(3) . . ?
C01D C01K H01T 119.7 . . ?
C01Q C01K C01D 120.6(4) . . ?
C01Q C01K H01T 119.7 . . ?
C017 C01L H01U 109.5 . . ?
C017 C01L H01V 109.5 . . ?
C017 C01L H01W 109.5 . . ?
H01U C01L H01V 109.5 . . ?
H01U C01L H01W 109.5 . . ?
H01V C01L H01W 109.5 . . ?
N00I C01M C01F 109.9(3) . . ?
N00I C01M H01X 109.4 . . ?
N00I C01M C01O 108.4(3) . . ?
C01F C01M H01X 109.4 . . ?
C01F C01M C01O 110.4(3) . . ?
C01O C01M H01X 109.4 . . ?
C018 C01N H01Y 119.7 . . ?
C01U C01N C018 120.5(4) . . ?
C01U C01N H01Y 119.7 . . ?
C01M C01O H01Z 109.5 . . ?
C01M C01O H 109.5 . . ?
C01M C01O HA 109.5 . . ?
H01Z C01O H 109.5 . . ?
H01Z C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C016 C01P H01 120.1 . . ?
C01Q C01P C016 119.8(4) . . ?
C01Q C01P H01 120.1 . . ?
C01K C01Q C01P 119.7(4) . . ?
C01K C01Q H1 120.1 . . ?
C01P C01Q H1 120.1 . . ?
C00Y C01R H2 119.8 . . ?
C01G C01R C00Y 120.4(5) . . ?
C01G C01R H2 119.8 . . ?
C01G C01S H3 119.9 . . ?
C01G C01S C01T 120.2(4) . . ?
C01T C01S H3 119.9 . . ?
C011 C01T C01S 121.0(4) . . ?
C011 C01T H4 119.5 . . ?
C01S C01T H4 119.5 . . ?
C01N C01U H5 120.0 . . ?
C01V C01U C01N 120.1(5) . . ?
C01V C01U H5 120.0 . . ?
C01I C01V C01U 119.7(5) . . ?
C01I C01V H6 120.1 . . ?
C01U C01V H6 120.1 . . ?
C01J C01W H7 109.5 . . ?
C01J C01W HB 109.5 . . ?
C01J C01W HC 109.5 . . ?
H7 C01W HB 109.5 . . ?
H7 C01W HC 109.5 . . ?
HB C01W HC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb01 O002 C00N C00A -47.1(4) . . . . ?
Yb01 O002 C00N C00H 134.5(2) . . . . ?
Yb01 O003 C00O C00C 165.9(2) . . . . ?
Yb01 O003 C00O C00G -14.9(5) . . . . ?
Yb01 O004 C00F C00J 143.3(2) . . . . ?
Yb01 O004 C00F C00K -37.5(4) . . . . ?
Yb01 N005 C00M C00G 2.5(5) . . . . ?
Yb01 N005 C013 C00X -59.4(3) . . . . ?
Yb01 N006 C00R C00K 1.4(5) . . . . ?
Yb01 N006 C00T C010 -53.0(3) . . . . ?
Yb01 N007 C00X C013 -30.8(4) . . . . ?
Yb01 N007 C00Z C01B -36.1(3) . . . . ?
Yb01 N007 C010 C00T -37.0(3) . . . . ?
Yb01 N008 C00L C00A 4.1(5) . . . . ?
Yb01 N008 C01B C00Z -51.8(3) . . . . ?
O004 C00F C00J C00Q -7.6(4) . . . . ?
O004 C00F C00J C015 173.8(3) . . . . ?
O004 C00F C00K C00R 2.8(5) . . . . ?
O004 C00F C00K C00V -174.5(3) . . . . ?
N006 C00T C010 N007 60.2(4) . . . . ?
N007 C00X C013 N005 60.0(4) . . . . ?
N007 C00Z C01B N008 58.0(3) . . . . ?
N009 C00W C011 C00Y -107.7(3) . . . . ?
N009 C00W C011 C01T 69.5(4) . . . . ?
C00A C00E C017 C00P 0.2(5) . . . . ?
C00A C00E C017 C01L -179.4(3) . . . . ?
N00B C012 C018 C019 -167.8(3) . . . . ?
N00B C012 C018 C01N 8.0(5) . . . . ?
C00C C014 C01J C01E 0.3(5) . . . . ?
C00C C014 C01J C01W -177.2(3) . . . . ?
C00D N00B C012 C018 151.2(3) . . . . ?
C00D N00B C012 C01H -87.3(4) . . . . ?
C00D C00C C00O O003 -1.5(4) . . . . ?
C00D C00C C00O C00G 179.2(3) . . . . ?
C00D C00C C014 C01J -179.8(3) . . . . ?
C00E C00A C00L N008 -165.3(3) . . . . ?
C00E C00A C00N Yb01 161.6(3) . . . . ?
C00E C00A C00N O002 -175.4(3) . . . . ?
C00E C00A C00N C00H 3.1(4) . . . . ?
C00F C00J C00Q N00I -175.3(3) . . . . ?
C00F C00J C015 C00U 2.6(5) . . . . ?
C00F C00K C00R N006 12.1(5) . . . . ?
C00F C00K C00V C00U -1.1(5) . . . . ?
C00G C01E C01J C014 -0.4(5) . . . . ?
C00G C01E C01J C01W 177.1(3) . . . . ?
C00H C00P C017 C00E 0.8(5) . . . . ?
C00H C00P C017 C01L -179.6(3) . . . . ?
C00J C00F C00K C00R -177.9(3) . . . . ?
C00J C00F C00K C00V 4.7(4) . . . . ?
C00K C00F C00J C00Q 173.2(3) . . . . ?
C00K C00F C00J C015 -5.5(4) . . . . ?
C00L N008 C01B C00Z 134.1(3) . . . . ?
C00L C00A C00E C017 177.9(3) . . . . ?
C00L C00A C00N Yb01 -18.4(3) . . . . ?
C00L C00A C00N O002 4.5(5) . . . . ?
C00L C00A C00N C00H -177.0(3) . . . . ?
C00M N005 C013 C00X 120.3(3) . . . . ?
C00M C00G C00O O003 -1.9(5) . . . . ?
C00M C00G C00O C00C 177.4(3) . . . . ?
C00M C00G C01E C01J -176.9(3) . . . . ?
C00N C00A C00E C017 -2.2(5) . . . . ?
C00N C00A C00L N008 14.8(5) . . . . ?
C00N C00H C00P C017 0.3(5) . . . . ?
C00N C00H C00S N009 165.6(3) . . . . ?
C00O C00C C00D N00B -167.2(3) . . . . ?
C00O C00C C014 C01J 0.4(5) . . . . ?
C00O C00G C00M N005 6.3(5) . . . . ?
C00O C00G C01E C01J -0.2(5) . . . . ?
C00P C00H C00N Yb01 -149.2(2) . . . . ?
C00P C00H C00N O002 176.3(3) . . . . ?
C00P C00H C00N C00A -2.2(4) . . . . ?
C00P C00H C00S N009 -17.5(5) . . . . ?
C00Q N00I C01M C01F 130.4(3) . . . . ?
C00Q N00I C01M C01O -108.8(4) . . . . ?
C00Q C00J C015 C00U -176.0(3) . . . . ?
C00R N006 C00T C010 125.6(3) . . . . ?
C00R C00K C00V C00U -178.6(3) . . . . ?
C00S N009 C00W C011 106.7(3) . . . . ?
C00S N009 C00W C01A -130.3(3) . . . . ?
C00S C00H C00N Yb01 27.8(5) . . . . ?
C00S C00H C00N O002 -6.7(4) . . . . ?
C00S C00H C00N C00A 174.8(3) . . . . ?
C00S C00H C00P C017 -176.6(3) . . . . ?
C00T N006 C00R C00K -177.0(3) . . . . ?
C00V C00K C00R N006 -170.5(3) . . . . ?
C00V C00U C015 C00J 1.1(5) . . . . ?
C00W N009 C00S C00H 176.4(3) . . . . ?
C00W C011 C01T C01S -177.1(3) . . . . ?
C00X N007 C00Z C01B 84.5(3) . . . . ?
C00X N007 C010 C00T -156.3(3) . . . . ?
C00Y C011 C01T C01S 0.1(5) . . . . ?
C00Z N007 C00X C013 -151.9(3) . . . . ?
C00Z N007 C010 C00T 83.8(3) . . . . ?
C010 N007 C00X C013 88.6(4) . . . . ?
C010 N007 C00Z C01B -156.2(3) . . . . ?
C011 C00Y C01R C01G -1.2(6) . . . . ?
C012 N00B C00D C00C 176.3(3) . . . . ?
C012 C018 C019 C01I -178.1(4) . . . . ?
C012 C018 C01N C01U 179.8(4) . . . . ?
C013 N005 C00M C00G -177.1(3) . . . . ?
C014 C00C C00D N00B 12.9(5) . . . . ?
C014 C00C C00O O003 178.4(3) . . . . ?
C014 C00C C00O C00G -0.9(4) . . . . ?
C015 C00J C00Q N00I 3.4(5) . . . . ?
C015 C00U C00V C00K -1.8(5) . . . . ?
C016 C01F C01M N00I -128.5(4) . . . . ?
C016 C01F C01M C01O 111.9(4) . . . . ?
C016 C01P C01Q C01K -0.7(7) . . . . ?
C018 C019 C01I C01V -3.0(7) . . . . ?
C018 C01N C01U C01V -0.1(8) . . . . ?
C019 C018 C01N C01U -4.2(7) . . . . ?
C019 C01I C01V C01U -1.7(8) . . . . ?
C01A C00W C011 C00Y 132.6(3) . . . . ?
C01A C00W C011 C01T -50.2(4) . . . . ?
C01B N008 C00L C00A 177.4(3) . . . . ?
C01C C00U C00V C00K 178.2(3) . . . . ?
C01C C00U C015 C00J -178.9(3) . . . . ?
C01D C01F C01M N00I 53.5(5) . . . . ?
C01D C01F C01M C01O -66.0(5) . . . . ?
C01D C01K C01Q C01P 0.4(7) . . . . ?
C01E C00G C00M N005 -177.1(3) . . . . ?
C01E C00G C00O O003 -178.4(3) . . . . ?
C01E C00G C00O C00C 0.9(4) . . . . ?
C01F C016 C01P C01Q -0.2(6) . . . . ?
C01F C01D C01K C01Q 0.8(7) . . . . ?
C01G C01S C01T C011 -0.3(6) . . . . ?
C01H C012 C018 C019 72.1(5) . . . . ?
C01H C012 C018 C01N -112.1(5) . . . . ?
C01K C01D C01F C016 -1.5(6) . . . . ?
C01K C01D C01F C01M 176.4(4) . . . . ?
C01M N00I C00Q C00J 176.6(3) . . . . ?
C01N C018 C019 C01I 5.8(6) . . . . ?
C01N C01U C01V C01I 3.1(9) . . . . ?
C01P C016 C01F C01D 1.3(6) . . . . ?
C01P C016 C01F C01M -176.7(4) . . . . ?
C01R C00Y C011 C00W 178.0(3) . . . . ?
C01R C00Y C011 C01T 0.7(5) . . . . ?
C01R C01G C01S C01T -0.2(6) . . . . ?
C01S C01G C01R C00Y 1.0(7) . . . . ?


_olex2_exptl_crystal_mounting_method 'See article'
_olex2_submission_original_sample_id 'SH 179 (-a)LYb'
_olex2_submission_special_instructions 'No special instructions were received'
