# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2367170'
loop_
_audit_author_name
_audit_author_address
'Sun Yining'
;Shenyang university of chemical technology
China
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H55 N6 O8 Yb2'
_chemical_formula_sum            'C78 H55 N6 O8 Yb2'
_chemical_formula_weight         1550.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8563(9)
_cell_length_b                   15.2810(8)
_cell_length_c                   16.5287(12)
_cell_angle_alpha                76.367(2)
_cell_angle_beta                 85.738(2)
_cell_angle_gamma                66.875(2)
_cell_volume                     3352.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.3406.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            183131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.464
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10085
_reflns_number_total             13817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         1.266
_refine_diff_density_min         -2.624
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         13817
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+13.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N15-C00Z \\sim N01C-C00Z
 with sigma of 0.00001
 N01C-C020 \\sim N15-C14
 with sigma of 0.00001
 C020-C01T \\sim C14-C01T
 with sigma of 0.00001
3. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C028) = Uanis(C13) = Uanis(C02I) = Uanis(C02A) = Uanis(C02K) = Uanis(C025)
Uanis(C7) = Uanis(C02C) = Uanis(C41) = Uanis(C2) = Uanis(C5) = Uanis(C02E) =
Uanis(C1) = Uanis(C01L) = Uanis(C42) = Uanis(C4) = Uanis(C0) = Uanis(C3)
Uanis(N15) = Uanis(N01C)
4. Rigid body (RIGU) restrains
 C4, C42, C1, C5, C41, C7
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
 C0, C01L, C02E, C2, C02C, C3
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
 C01L, C0, C02C, C02E, C3, C2, C42, C1, C5, C41, C7, C4
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
5. Others
 Sof(C42)=Sof(C1)=Sof(H1)=Sof(C5)=Sof(H5)=Sof(C41)=Sof(H41)=Sof(C7)=Sof(H7)=
 Sof(C4)=Sof(H4)=1-FVAR(1)
 Sof(C01L)=Sof(C0)=Sof(H0)=Sof(C02C)=Sof(H02C)=Sof(C02E)=Sof(H02E)=Sof(C3)=
 Sof(H3)=Sof(C2)=Sof(H2)=FVAR(1)
 Sof(C14)=Sof(H14)=Sof(N15)=1-FVAR(2)
 Sof(N01C)=Sof(C020)=Sof(H020)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C012(H012), C013(H013), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01F(H01F),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01N(H01N), C0(H0), C01Q(H01Q),
  C01R(H01R), C01S(H01S), C024(H024), C022(H022), C02B(H02B), C027(H027),
 C01V(H01V), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C023(H023), C026(H026), C025(H025), C02K(H02K),
 C02A(H02A), C02I(H02I), C13(H13), C029(H029), C02C(H02C), C02E(H02E), C3(H3),
 C02G(H02G), C02H(H02H), C02J(H02J), C6(H6), C2(H2), C1(H1), C5(H5), C41(H41),
 C7(H7), C4(H4), C14(H14)
6.b Fitted hexagon refined as free rotating group:
 C01T(C024,C022,C02B,C027,C01V), C028(C025,C02K,C02A,C02I,C13), C42(C1,C5,C41,
 C7,C4)
;
_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
Yb01 Yb 0.46643(2) 0.50237(2) 0.61084(2) 0.03536(10) Uani 1 1 d . . . . .
Yb02 Yb 0.70416(2) 0.32559(2) 0.54096(2) 0.03859(10) Uani 1 1 d . . . . .
O003 O 0.5934(3) 0.4851(3) 0.5192(3) 0.0348(10) Uani 1 1 d . . . . .
O004 O 0.5731(3) 0.3386(3) 0.4670(3) 0.0380(11) Uani 1 1 d . . . . .
O005 O 0.5630(4) 0.5498(3) 0.6773(3) 0.0407(11) Uani 1 1 d . . . . .
O006 O 0.4325(4) 0.4760(4) 0.7483(3) 0.0436(12) Uani 1 1 d . . . . .
O007 O 0.7066(3) 0.4003(3) 0.4020(3) 0.0415(11) Uani 1 1 d . . . . .
O008 O 0.5841(3) 0.3432(3) 0.6448(3) 0.0419(11) Uani 1 1 d . . . . .
O009 O 0.7889(4) 0.4171(4) 0.5581(4) 0.0481(13) Uani 1 1 d . . . . .
O00A O 0.8108(4) 0.2320(4) 0.6498(4) 0.0512(14) Uani 1 1 d . . . . .
N00B N 0.3940(4) 0.3767(4) 0.6437(4) 0.0407(14) Uani 1 1 d . . . . .
N00C N 0.6870(4) 0.1666(4) 0.5584(4) 0.0429(14) Uani 1 1 d . . . . .
N00D N 0.8591(5) 0.2367(4) 0.4700(5) 0.0486(16) Uani 1 1 d . . . . .
N00E N 0.4280(5) 0.0443(4) 0.5783(4) 0.0452(15) Uani 1 1 d . . . . .
C00F C 0.4531(5) 0.2897(5) 0.6889(5) 0.0407(16) Uani 1 1 d . . . . .
C00G C 0.7813(5) 0.3666(5) 0.3534(5) 0.0424(18) Uani 1 1 d . . . . .
C00H C 0.5345(5) 0.2710(5) 0.4913(5) 0.0403(16) Uani 1 1 d . . . . .
C00I C 0.5949(5) 0.1786(5) 0.5390(5) 0.0400(16) Uani 1 1 d . . . . .
C00J C 0.2988(6) 0.3937(6) 0.6379(6) 0.0509(19) Uani 1 1 d . . . . .
H00J H 0.255863 0.454255 0.605554 0.061 Uiso 1 1 calc R U . . .
C00K C 0.4388(5) 0.5104(6) 0.8083(5) 0.0483(19) Uani 1 1 d . . . . .
C00L C 0.4411(6) 0.2839(5) 0.4689(5) 0.0429(17) Uani 1 1 d . . . . .
H00L H 0.400905 0.344105 0.434140 0.051 Uiso 1 1 calc R U . . .
C00M C 0.8628(6) 0.2793(5) 0.3883(6) 0.049(2) Uani 1 1 d . . . . .
C00N C 0.5585(5) 0.1027(5) 0.5655(5) 0.0423(17) Uani 1 1 d . . . . .
N00O N 1.0260(5) 0.2422(7) 0.2061(7) 0.073(2) Uani 1 1 d . . . . .
C00P C 0.4202(6) 0.2166(5) 0.7329(6) 0.050(2) Uani 1 1 d . . . . .
C00Q C 0.5553(5) 0.2751(5) 0.6920(5) 0.0420(16) Uani 1 1 d . . . . .
C00R C 0.4044(6) 0.2101(5) 0.4964(5) 0.0456(17) Uani 1 1 d . . . . .
H00R H 0.339819 0.221799 0.480481 0.055 Uiso 1 1 calc R U . . .
C00S C 0.4605(5) 0.1208(5) 0.5461(5) 0.0409(16) Uani 1 1 d . . . . .
C00T C 0.9446(6) 0.2382(6) 0.3378(6) 0.053(2) Uani 1 1 d . . . . .
C00U C 0.7468(6) 0.0791(6) 0.5991(7) 0.063(3) Uani 1 1 d . . . . .
H00U H 0.811614 0.070002 0.611920 0.076 Uiso 1 1 calc R U . . .
C00V C 0.3196(7) 0.2378(6) 0.7250(6) 0.060(2) Uani 1 1 d . . . . .
H00V H 0.293347 0.191271 0.752212 0.072 Uiso 1 1 calc R U . . .
C00W C 1.0214(6) 0.1511(6) 0.3753(7) 0.059(2) Uani 1 1 d . . . . .
H00W H 1.076361 0.119796 0.344373 0.070 Uiso 1 1 calc R U . . .
C00X C 0.3607(7) -0.1095(6) 0.6410(6) 0.059(2) Uani 1 1 d . . . . .
H00X H 0.427405 -0.128373 0.625737 0.070 Uiso 1 1 calc R U . . .
C00Y C 0.7889(6) 0.4141(7) 0.2736(6) 0.056(2) Uani 1 1 d . . . . .
H00Y H 0.739536 0.476354 0.251745 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.4858(4) 0.1287(5) 0.7800(4) 0.066(3) Uani 1 1 d D . . . .
C010 C 0.9451(6) 0.2866(7) 0.2525(6) 0.058(2) Uani 1 1 d . . . . .
C011 C 0.5532(6) 0.5841(5) 0.7409(5) 0.0430(16) Uani 1 1 d . . . . .
C012 C 0.6182(6) 0.1887(6) 0.7422(6) 0.058(2) Uani 1 1 d . . . . .
H012 H 0.685198 0.177890 0.747646 0.070 Uiso 1 1 calc R U . . .
C013 C 0.6242(5) 0.0105(5) 0.6089(6) 0.053(2) Uani 1 1 d . . . . .
H013 H 0.603552 -0.042342 0.627146 0.063 Uiso 1 1 calc R U . . .
C014 C 0.3000(6) -0.0115(6) 0.6270(6) 0.056(2) Uani 1 1 d . . . . .
C015 C 0.2610(6) 0.3243(6) 0.6786(6) 0.055(2) Uani 1 1 d . . . . .
H015 H 0.193171 0.338424 0.673235 0.066 Uiso 1 1 calc R U . . .
C016 C 0.8951(6) 0.4878(7) 0.5869(7) 0.065(3) Uani 1 1 d . . . . .
C017 C 0.4931(7) 0.5666(8) 0.8081(6) 0.064(2) Uani 1 1 d . . . . .
H017 H 0.489770 0.594155 0.854599 0.077 Uiso 1 1 calc R U . . .
C018 C 0.2255(8) -0.1522(7) 0.6985(7) 0.069(3) Uani 1 1 d . . . . .
H018 H 0.200284 -0.200159 0.723928 0.082 Uiso 1 1 calc R U . . .
C019 C 0.8455(8) 0.5731(8) 0.5311(7) 0.070(3) Uani 1 1 d . . . . .
H019 H 0.788520 0.579780 0.503494 0.084 Uiso 1 1 calc R U . . .
C01A C 0.8676(6) 0.3735(8) 0.2229(6) 0.062(2) Uani 1 1 d . . . . .
H01A H 0.867305 0.407031 0.166599 0.075 Uiso 1 1 calc R U . . .
C01B C 0.5834(7) 0.1165(6) 0.7853(6) 0.066(3) Uani 1 1 d . . . . .
H01B H 0.628008 0.058048 0.818937 0.079 Uiso 1 1 calc R U . . .
N01C N 0.4398(3) 0.0589(2) 0.8107(3) 0.050(3) Uani 0.678(14) 1 d D . P A 3
C01D C 0.1640(7) -0.0543(8) 0.6825(9) 0.092(4) Uani 1 1 d . . . . .
H01D H 0.096473 -0.035654 0.694908 0.111 Uiso 1 1 calc R U . . .
C01E C 0.6149(6) 0.6390(6) 0.7475(5) 0.0499(19) Uani 1 1 d . . . . .
C01F C 0.2011(7) 0.0167(7) 0.6483(9) 0.088(4) Uani 1 1 d . . . . .
H01F H 0.159608 0.083957 0.639332 0.106 Uiso 1 1 calc R U . . .
C01G C 0.7179(6) -0.0014(6) 0.6243(7) 0.068(3) Uani 1 1 d . . . . .
H01G H 0.763634 -0.063401 0.651848 0.081 Uiso 1 1 calc R U . . .
C01H C 0.8816(6) 0.2377(7) 0.6813(7) 0.065(3) Uani 1 1 d . . . . .
C01I C 1.0140(5) 0.1135(6) 0.4572(7) 0.060(3) Uani 1 1 d . . . . .
H01I H 1.065215 0.054297 0.482757 0.072 Uiso 1 1 calc R U . . .
C01J C 0.8764(9) 0.6497(9) 0.5141(8) 0.082(3) Uani 1 1 d . . . . .
H01J H 0.841549 0.707942 0.474478 0.099 Uiso 1 1 calc R U . . .
C01K C 0.3379(6) 0.0644(6) 0.5929(6) 0.054(2) Uani 1 1 d . . . . .
H01K H 0.293684 0.130882 0.581295 0.065 Uiso 1 1 calc R U . . .
C01L C 0.3957(14) 0.4712(14) 0.8846(13) 0.0709(13) Uani 0.585(9) 1 d . . P B 1
C01M C 0.8616(5) 0.4041(6) 0.6011(6) 0.052(2) Uani 1 1 d . . . . .
C01N C 0.3240(8) -0.1812(7) 0.6776(6) 0.062(2) Uani 1 1 d . . . . .
H01N H 0.365620 -0.248495 0.688073 0.074 Uiso 1 1 calc R U . . .
C0 C 0.3525(14) 0.4014(14) 0.8823(12) 0.0709(13) Uani 0.585(9) 1 d . . P B 1
H0 H 0.356755 0.377898 0.833251 0.085 Uiso 0.585(9) 1 calc R U P B 1
C01P C 0.9337(7) 0.1512(8) 0.7513(8) 0.083(4) Uani 1 1 d . . . . .
C01Q C 0.9580(7) 0.6411(8) 0.5547(8) 0.080(4) Uani 1 1 d . . . . .
H01Q H 0.980587 0.692900 0.542139 0.096 Uiso 1 1 calc R U . . .
C01R C 1.0063(7) 0.5587(8) 0.6128(10) 0.097(5) Uani 1 1 d . . . . .
H01R H 1.061761 0.553489 0.641733 0.117 Uiso 1 1 calc R U . . .
C01S C 0.9748(6) 0.4823(7) 0.6298(9) 0.087(4) Uani 1 1 d . . . . .
H01S H 1.008129 0.425394 0.671289 0.104 Uiso 1 1 calc R U . . .
C01T C 0.4287(4) -0.0753(4) 0.9027(3) 0.083(4) Uani 1 1 d DG . . . .
C024 C 0.3562(5) -0.0883(5) 0.8642(3) 0.091(4) Uani 1 1 d G . . A .
H024 H 0.331932 -0.049832 0.810329 0.110 Uiso 1 1 calc R U . . .
C022 C 0.3194(6) -0.1576(6) 0.9044(5) 0.107(5) Uani 1 1 d G . . A .
H022 H 0.269876 -0.166436 0.878101 0.129 Uiso 1 1 calc R U . . .
C02B C 0.3549(6) -0.2138(5) 0.9832(5) 0.098(4) Uani 1 1 d G . . A .
H02B H 0.329756 -0.261176 1.010737 0.118 Uiso 1 1 calc R U . . .
C027 C 0.4274(6) -0.2009(5) 1.0218(3) 0.088(3) Uani 1 1 d G . . A .
H027 H 0.451692 -0.239314 1.075601 0.106 Uiso 1 1 calc R U . . .
C01V C 0.4642(4) -0.1316(5) 0.9815(3) 0.092(4) Uani 1 1 d G . . A .
H01V H 0.513749 -0.122710 1.007831 0.110 Uiso 1 1 calc R U . . .
C01U C 0.6366(8) 0.7744(9) 0.7834(8) 0.082(3) Uani 1 1 d . . . . .
H01U H 0.611182 0.832105 0.804354 0.098 Uiso 1 1 calc R U . . .
C01W C 0.7060(6) 0.6128(6) 0.7150(6) 0.055(2) Uani 1 1 d . . . . .
H01W H 0.729286 0.559487 0.688437 0.066 Uiso 1 1 calc R U . . .
C01X C 0.5798(8) 0.7205(8) 0.7828(7) 0.070(3) Uani 1 1 d . . . . .
H01X H 0.516683 0.739315 0.806605 0.084 Uiso 1 1 calc R U . . .
C01Y C 1.0204(11) 0.2653(10) 0.1286(11) 0.113(5) Uani 1 1 d . . . . .
H01Y H 0.959359 0.312276 0.104625 0.136 Uiso 1 1 calc R U . . .
C01Z C 0.9106(7) 0.3177(8) 0.6593(8) 0.076(3) Uani 1 1 d . . . . .
H01Z H 0.967533 0.312331 0.686000 0.091 Uiso 1 1 calc R U . . .
C020 C 0.4788(3) -0.0035(2) 0.8741(3) 0.055(4) Uani 0.678(14) 1 d D . P A 3
H020 H 0.534019 -0.006506 0.901837 0.066 Uiso 0.678(14) 1 calc R U P A 3
C021 C 0.7308(8) 0.7428(8) 0.7529(7) 0.071(3) Uani 1 1 d . . . . .
H021 H 0.771138 0.777537 0.755043 0.085 Uiso 1 1 calc R U . . .
C023 C 0.7659(7) 0.6620(8) 0.7198(7) 0.070(3) Uani 1 1 d . . . . .
H023 H 0.830933 0.639628 0.700055 0.084 Uiso 1 1 calc R U . . .
C026 C 0.9315(7) 0.1587(6) 0.5091(7) 0.068(3) Uani 1 1 d . . . . .
H026 H 0.930738 0.133034 0.567275 0.082 Uiso 1 1 calc R U . . .
C028 C 1.0980(6) 0.2277(8) 0.0697(6) 0.133(3) Uani 1 1 d G . . . .
C025 C 1.1880(7) 0.1559(8) 0.0999(5) 0.133(3) Uani 1 1 d G . . . .
H025 H 1.200206 0.132505 0.158231 0.160 Uiso 1 1 calc R U . . .
C02K C 1.2603(6) 0.1181(7) 0.0447(6) 0.133(3) Uani 1 1 d G . . . .
H02K H 1.321846 0.068986 0.065376 0.160 Uiso 1 1 calc R U . . .
C02A C 1.2425(6) 0.1523(8) -0.0406(6) 0.133(3) Uani 1 1 d G . . . .
H02A H 1.291886 0.126500 -0.078293 0.160 Uiso 1 1 calc R U . . .
C02I C 1.1524(7) 0.2242(8) -0.0708(5) 0.133(3) Uani 1 1 d G . . . .
H02I H 1.140286 0.247531 -0.129108 0.160 Uiso 1 1 calc R U . . .
C13 C 1.0802(6) 0.2619(7) -0.0156(7) 0.133(3) Uani 1 1 d G . . . .
H13 H 1.018644 0.311050 -0.036254 0.160 Uiso 1 1 calc R U . . .
C029 C 0.9059(9) 0.0755(11) 0.7765(10) 0.113(5) Uani 1 1 d . . . . .
H029 H 0.850973 0.076504 0.749645 0.135 Uiso 1 1 calc R U . . .
C02C C 0.3054(14) 0.4047(13) 1.0253(12) 0.0709(13) Uani 0.585(9) 1 d . . P B 1
H02C H 0.277574 0.379362 1.074164 0.085 Uiso 0.585(9) 1 calc R U P B 1
C02E C 0.3906(13) 0.5015(13) 0.9568(11) 0.0709(13) Uani 0.585(9) 1 d . . P B 1
H02E H 0.420321 0.545501 0.959940 0.085 Uiso 0.585(9) 1 calc R U P B 1
C3 C 0.3052(14) 0.3689(14) 0.9507(12) 0.0709(13) Uani 0.585(9) 1 d . . P B 1
H3 H 0.274188 0.325513 0.949304 0.085 Uiso 0.585(9) 1 calc R U P B 1
C02G C 1.0371(14) -0.0121(11) 0.8774(12) 0.139(7) Uani 1 1 d . . . . .
H02G H 1.078774 -0.072332 0.910974 0.167 Uiso 1 1 calc R U . . .
C02H C 0.9541(13) -0.0041(11) 0.8402(12) 0.145(8) Uani 1 1 d . . . . .
H02H H 0.929191 -0.053849 0.858202 0.174 Uiso 1 1 calc R U . . .
C02J C 1.0120(13) 0.1466(11) 0.7968(13) 0.164(9) Uani 1 1 d . . . . .
H02J H 1.035579 0.197658 0.782237 0.197 Uiso 1 1 calc R U . . .
C6 C 1.0568(17) 0.0653(14) 0.8652(15) 0.196(12) Uani 1 1 d . . . . .
H6 H 1.101328 0.068383 0.901800 0.235 Uiso 1 1 calc R U . . .
C2 C 0.3407(13) 0.4681(13) 1.0292(12) 0.0709(13) Uani 0.585(9) 1 d . . P B 1
H2 H 0.334309 0.492479 1.078018 0.085 Uiso 0.585(9) 1 calc R U P B 1
C42 C 0.3749(13) 0.5031(13) 0.8845(10) 0.0709(13) Uani 0.415(9) 1 d G U P B 2
C1 C 0.3322(13) 0.5749(10) 0.9296(11) 0.0709(13) Uani 0.415(9) 1 d G . P B 2
H1 H 0.342171 0.634303 0.914013 0.085 Uiso 0.415(9) 1 calc R U P B 2
C5 C 0.2748(12) 0.5598(11) 0.9976(10) 0.0709(13) Uani 0.415(9) 1 d G . P B 2
H5 H 0.245564 0.608865 1.028428 0.085 Uiso 0.415(9) 1 calc R U P B 2
C41 C 0.2601(12) 0.4729(12) 1.0204(9) 0.0709(13) Uani 0.415(9) 1 d G . P B 2
H41 H 0.220904 0.462555 1.066841 0.085 Uiso 0.415(9) 1 calc R U P B 2
C7 C 0.3029(13) 0.4011(10) 0.9752(11) 0.0709(13) Uani 0.415(9) 1 d G . P B 2
H7 H 0.292851 0.341683 0.990840 0.085 Uiso 0.415(9) 1 calc R U P B 2
C4 C 0.3602(13) 0.4162(11) 0.9073(11) 0.0709(13) Uani 0.415(9) 1 d G . P B 2
H4 H 0.389458 0.367120 0.876425 0.085 Uiso 0.415(9) 1 calc R U P B 2
C14 C 0.4332(3) 0.0055(2) 0.8300(3) 0.059(8) Uani 0.322(14) 1 d D . P A 4
H14 H 0.402753 0.020403 0.777234 0.071 Uiso 0.322(14) 1 calc R U P A 4
N15 N 0.4809(3) 0.0495(2) 0.8473(3) 0.050(3) Uani 0.322(14) 1 d D . P A 4


_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 Yb01 3.7351(7) 2_666 ?
Yb01 Yb02 3.4974(5) 2_666 ?
Yb01 O003 2.300(4) . ?
Yb01 O003 2.325(5) 2_666 ?
Yb01 O004 2.328(4) 2_666 ?
Yb01 O005 2.284(5) . ?
Yb01 O006 2.266(5) . ?
Yb01 O007 2.407(5) 2_666 ?
Yb01 O008 2.335(5) . ?
Yb01 N00B 2.487(6) . ?
Yb02 O003 2.303(4) . ?
Yb02 O004 2.294(5) . ?
Yb02 O007 2.316(5) . ?
Yb02 O008 2.364(5) . ?
Yb02 O009 2.291(5) . ?
Yb02 O00A 2.286(6) . ?
Yb02 N00C 2.490(6) . ?
Yb02 N00D 2.533(6) . ?
O004 C00H 1.339(8) . ?
O005 C011 1.257(9) . ?
O006 C00K 1.252(10) . ?
O007 C00G 1.325(8) . ?
O008 C00Q 1.338(8) . ?
O009 C01M 1.260(10) . ?
O00A C01H 1.249(11) . ?
N00B C00F 1.346(9) . ?
N00B C00J 1.341(9) . ?
N00C C00I 1.359(9) . ?
N00C C00U 1.326(10) . ?
N00D C00M 1.361(11) . ?
N00D C026 1.315(12) . ?
N00E C00S 1.413(8) . ?
N00E C01K 1.268(10) . ?
C00F C00P 1.416(9) . ?
C00F C00Q 1.448(10) . ?
C00G C00M 1.432(11) . ?
C00G C00Y 1.367(12) . ?
C00H C00I 1.416(10) . ?
C00H C00L 1.389(10) . ?
C00I C00N 1.431(9) . ?
C00J H00J 0.9500 . ?
C00J C015 1.403(10) . ?
C00K C017 1.389(12) . ?
C00K C01L 1.48(2) . ?
C00K C42 1.529(14) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.407(9) . ?
C00M C00T 1.438(10) . ?
C00N C00S 1.418(10) . ?
C00N C013 1.415(11) . ?
N00O C010 1.399(10) . ?
N00O C01Y 1.247(17) . ?
C00P C00V 1.409(12) . ?
C00P C00Z 1.397(10) . ?
C00Q C012 1.391(11) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.382(11) . ?
C00T C00W 1.408(12) . ?
C00T C010 1.430(13) . ?
C00U H00U 0.9500 . ?
C00U C01G 1.421(11) . ?
C00V H00V 0.9500 . ?
C00V C015 1.345(13) . ?
C00W H00W 0.9500 . ?
C00W C01I 1.354(14) . ?
C00X H00X 0.9500 . ?
C00X C014 1.385(13) . ?
C00X C01N 1.404(11) . ?
C00Y H00Y 0.9500 . ?
C00Y C01A 1.409(11) . ?
C00Z C01B 1.393(11) . ?
C00Z N01C 1.460(7) . ?
C00Z N15 1.460(7) . ?
C010 C01A 1.381(13) . ?
C011 C017 1.415(12) . ?
C011 C01E 1.489(10) . ?
C012 H012 0.9500 . ?
C012 C01B 1.420(12) . ?
C013 H013 0.9500 . ?
C013 C01G 1.366(12) . ?
C014 C01F 1.402(13) . ?
C014 C01K 1.462(10) . ?
C015 H015 0.9500 . ?
C016 C019 1.368(15) . ?
C016 C01M 1.511(11) . ?
C016 C01S 1.390(13) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01D 1.385(15) . ?
C018 C01N 1.393(14) . ?
C019 H019 0.9500 . ?
C019 C01J 1.381(13) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
N01C C020 1.236(4) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.391(12) . ?
C01E C01W 1.360(11) . ?
C01E C01X 1.396(12) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H C01P 1.514(14) . ?
C01H C01Z 1.411(14) . ?
C01I H01I 0.9500 . ?
C01I C026 1.475(11) . ?
C01J H01J 0.9500 . ?
C01J C01Q 1.376(15) . ?
C01K H01K 0.9500 . ?
C01L C0 1.45(3) . ?
C01L C02E 1.37(3) . ?
C01M C01Z 1.396(13) . ?
C01N H01N 0.9500 . ?
C0 H0 0.9500 . ?
C0 C3 1.38(2) . ?
C01P C029 1.344(17) . ?
C01P C02J 1.401(17) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.359(18) . ?
C01R H01R 0.9500 . ?
C01R C01S 1.384(15) . ?
C01S H01S 0.9500 . ?
C01T C024 1.3900 . ?
C01T C01V 1.3900 . ?
C01T C020 1.525(5) . ?
C01T C14 1.525(5) . ?
C024 H024 0.9500 . ?
C024 C022 1.3900 . ?
C022 H022 0.9500 . ?
C022 C02B 1.3900 . ?
C02B H02B 0.9500 . ?
C02B C027 1.3900 . ?
C027 H027 0.9500 . ?
C027 C01V 1.3900 . ?
C01V H01V 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01X 1.395(13) . ?
C01U C021 1.387(14) . ?
C01W H01W 0.9500 . ?
C01W C023 1.388(12) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C028 1.477(12) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C023 1.367(14) . ?
C023 H023 0.9500 . ?
C026 H026 0.9500 . ?
C028 C025 1.3900 . ?
C028 C13 1.3900 . ?
C025 H025 0.9500 . ?
C025 C02K 1.3900 . ?
C02K H02K 0.9500 . ?
C02K C02A 1.3900 . ?
C02A H02A 0.9500 . ?
C02A C02I 1.3900 . ?
C02I H02I 0.9500 . ?
C02I C13 1.3900 . ?
C13 H13 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02H 1.387(18) . ?
C02C H02C 0.9500 . ?
C02C C3 1.46(3) . ?
C02C C2 1.28(2) . ?
C02E H02E 0.9500 . ?
C02E C2 1.46(2) . ?
C3 H3 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02H 1.37(2) . ?
C02G C6 1.29(2) . ?
C02H H02H 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C6 1.44(2) . ?
C6 H6 0.9500 . ?
C2 H2 0.9500 . ?
C42 C1 1.3900 . ?
C42 C4 1.3900 . ?
C1 H1 0.9500 . ?
C1 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C4 1.3900 . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 N15 1.236(4) . ?

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
Yb02 Yb01 Yb01 63.376(11) 2_666 2_666 ?
O003 Yb01 Yb01 36.36(12) . 2_666 ?
O003 Yb01 Yb01 35.91(11) 2_666 2_666 ?
O003 Yb01 Yb02 92.23(12) . 2_666 ?
O003 Yb01 Yb02 40.68(10) 2_666 2_666 ?
O003 Yb01 O003 72.28(18) . 2_666 ?
O003 Yb01 O004 71.16(16) 2_666 2_666 ?
O003 Yb01 O004 77.51(16) . 2_666 ?
O003 Yb01 O007 133.45(17) . 2_666 ?
O003 Yb01 O007 69.34(16) 2_666 2_666 ?
O003 Yb01 O008 103.90(17) 2_666 . ?
O003 Yb01 O008 70.19(16) . . ?
O003 Yb01 N00B 78.61(19) 2_666 . ?
O003 Yb01 N00B 119.40(17) . . ?
O004 Yb01 Yb01 70.48(12) 2_666 2_666 ?
O004 Yb01 Yb02 40.47(12) 2_666 2_666 ?
O004 Yb01 O007 65.97(16) 2_666 2_666 ?
O004 Yb01 O008 147.07(16) 2_666 . ?
O004 Yb01 N00B 138.63(19) 2_666 . ?
O005 Yb01 Yb01 113.17(13) . 2_666 ?
O005 Yb01 Yb02 119.64(12) . 2_666 ?
O005 Yb01 O003 80.07(17) . . ?
O005 Yb01 O003 143.38(16) . 2_666 ?
O005 Yb01 O004 79.90(17) . 2_666 ?
O005 Yb01 O007 118.49(17) . 2_666 ?
O005 Yb01 O008 88.29(17) . . ?
O005 Yb01 N00B 137.1(2) . . ?
O006 Yb01 Yb01 169.66(12) . 2_666 ?
O006 Yb01 Yb02 122.77(13) . 2_666 ?
O006 Yb01 O003 142.42(16) . 2_666 ?
O006 Yb01 O003 142.79(18) . . ?
O006 Yb01 O004 119.76(17) . 2_666 ?
O006 Yb01 O005 72.04(18) . . ?
O006 Yb01 O007 82.47(18) . 2_666 ?
O006 Yb01 O008 84.60(18) . . ?
O006 Yb01 N00B 71.18(19) . . ?
O007 Yb01 Yb01 101.76(12) 2_666 2_666 ?
O007 Yb01 Yb02 41.23(12) 2_666 2_666 ?
O007 Yb01 N00B 77.41(18) 2_666 . ?
O008 Yb01 Yb01 86.61(13) . 2_666 ?
O008 Yb01 Yb02 144.57(14) . 2_666 ?
O008 Yb01 O007 144.41(16) . 2_666 ?
O008 Yb01 N00B 67.04(18) . . ?
N00B Yb01 Yb01 100.33(15) . 2_666 ?
N00B Yb01 Yb02 98.69(15) . 2_666 ?
O003 Yb02 Yb01 41.15(12) . 2_666 ?
O003 Yb02 O007 71.33(16) . . ?
O003 Yb02 O008 69.63(16) . . ?
O003 Yb02 N00C 133.37(17) . . ?
O003 Yb02 N00D 134.32(18) . . ?
O004 Yb02 Yb01 41.20(11) . 2_666 ?
O004 Yb02 O003 72.16(16) . . ?
O004 Yb02 O007 68.03(17) . . ?
O004 Yb02 O008 79.38(18) . . ?
O004 Yb02 N00C 67.41(18) . . ?
O004 Yb02 N00D 108.1(2) . . ?
O007 Yb02 Yb01 43.24(12) . 2_666 ?
O007 Yb02 O008 135.01(17) . . ?
O007 Yb02 N00C 112.0(2) . . ?
O007 Yb02 N00D 67.3(2) . . ?
O008 Yb02 Yb01 91.91(12) . 2_666 ?
O008 Yb02 N00C 80.83(18) . . ?
O008 Yb02 N00D 155.91(19) . . ?
O009 Yb02 Yb01 99.03(14) . 2_666 ?
O009 Yb02 O003 73.34(17) . . ?
O009 Yb02 O004 140.21(17) . . ?
O009 Yb02 O007 82.6(2) . . ?
O009 Yb02 O008 106.35(19) . . ?
O009 Yb02 N00C 151.8(2) . . ?
O009 Yb02 N00D 82.88(19) . . ?
O00A Yb02 Yb01 171.42(14) . 2_666 ?
O00A Yb02 O003 130.33(19) . . ?
O00A Yb02 O004 144.35(17) . . ?
O00A Yb02 O007 139.49(18) . . ?
O00A Yb02 O008 84.20(19) . . ?
O00A Yb02 O009 74.86(19) . . ?
O00A Yb02 N00C 78.9(2) . . ?
O00A Yb02 N00D 76.7(2) . . ?
N00C Yb02 Yb01 108.08(15) . 2_666 ?
N00C Yb02 N00D 81.18(18) . . ?
N00D Yb02 Yb01 108.87(17) . 2_666 ?
Yb01 O003 Yb01 107.72(18) . 2_666 ?
Yb01 O003 Yb02 111.49(18) . . ?
Yb02 O003 Yb01 98.17(17) . 2_666 ?
Yb02 O004 Yb01 98.33(16) . 2_666 ?
C00H O004 Yb01 140.9(5) . 2_666 ?
C00H O004 Yb02 118.7(5) . . ?
C011 O005 Yb01 134.0(5) . . ?
C00K O006 Yb01 136.1(5) . . ?
Yb02 O007 Yb01 95.53(16) . 2_666 ?
C00G O007 Yb01 138.8(5) . 2_666 ?
C00G O007 Yb02 122.7(5) . . ?
Yb01 O008 Yb02 108.1(2) . . ?
C00Q O008 Yb01 116.9(4) . . ?
C00Q O008 Yb02 128.7(4) . . ?
C01M O009 Yb02 136.3(5) . . ?
C01H O00A Yb02 134.7(6) . . ?
C00F N00B Yb01 114.4(5) . . ?
C00J N00B Yb01 125.9(5) . . ?
C00J N00B C00F 117.7(6) . . ?
C00I N00C Yb02 112.0(4) . . ?
C00U N00C Yb02 127.9(5) . . ?
C00U N00C C00I 118.3(6) . . ?
C00M N00D Yb02 114.0(5) . . ?
C026 N00D Yb02 123.2(6) . . ?
C026 N00D C00M 122.7(7) . . ?
C01K N00E C00S 119.4(7) . . ?
N00B C00F C00P 124.0(7) . . ?
N00B C00F C00Q 115.2(6) . . ?
C00P C00F C00Q 120.8(7) . . ?
O007 C00G C00M 118.2(7) . . ?
O007 C00G C00Y 124.0(7) . . ?
C00Y C00G C00M 117.6(7) . . ?
O004 C00H C00I 117.7(6) . . ?
O004 C00H C00L 124.1(7) . . ?
C00L C00H C00I 118.0(6) . . ?
N00C C00I C00H 117.2(6) . . ?
N00C C00I C00N 122.5(7) . . ?
C00H C00I C00N 120.4(7) . . ?
N00B C00J H00J 119.2 . . ?
N00B C00J C015 121.6(8) . . ?
C015 C00J H00J 119.2 . . ?
O006 C00K C017 124.3(7) . . ?
O006 C00K C01L 112.2(10) . . ?
O006 C00K C42 120.5(9) . . ?
C017 C00K C01L 122.8(11) . . ?
C017 C00K C42 114.8(10) . . ?
C00H C00L H00L 119.2 . . ?
C00H C00L C00R 121.6(7) . . ?
C00R C00L H00L 119.2 . . ?
N00D C00M C00G 117.8(7) . . ?
N00D C00M C00T 121.7(8) . . ?
C00G C00M C00T 120.5(8) . . ?
C00S C00N C00I 119.9(7) . . ?
C013 C00N C00I 117.6(7) . . ?
C013 C00N C00S 122.5(6) . . ?
C01Y N00O C010 119.7(11) . . ?
C00V C00P C00F 116.2(8) . . ?
C00Z C00P C00F 120.7(7) . . ?
C00Z C00P C00V 123.1(7) . . ?
O008 C00Q C00F 118.6(6) . . ?
O008 C00Q C012 124.0(7) . . ?
C012 C00Q C00F 117.3(7) . . ?
C00L C00R H00R 119.3 . . ?
C00S C00R C00L 121.4(7) . . ?
C00S C00R H00R 119.3 . . ?
N00E C00S C00N 116.7(7) . . ?
C00R C00S N00E 124.8(7) . . ?
C00R C00S C00N 118.5(6) . . ?
C00W C00T C00M 117.8(9) . . ?
C00W C00T C010 122.8(8) . . ?
C010 C00T C00M 119.4(8) . . ?
N00C C00U H00U 118.6 . . ?
N00C C00U C01G 122.7(8) . . ?
C01G C00U H00U 118.6 . . ?
C00P C00V H00V 120.1 . . ?
C015 C00V C00P 119.7(7) . . ?
C015 C00V H00V 120.1 . . ?
C00T C00W H00W 121.3 . . ?
C01I C00W C00T 117.5(7) . . ?
C01I C00W H00W 121.3 . . ?
C014 C00X H00X 119.8 . . ?
C014 C00X C01N 120.3(9) . . ?
C01N C00X H00X 119.8 . . ?
C00G C00Y H00Y 119.0 . . ?
C00G C00Y C01A 122.0(9) . . ?
C01A C00Y H00Y 119.0 . . ?
C00P C00Z N01C 111.7(5) . . ?
C00P C00Z N15 137.2(6) . . ?
C01B C00Z C00P 118.3(7) . . ?
C01B C00Z N01C 129.8(6) . . ?
C01B C00Z N15 102.0(5) . . ?
N00O C010 C00T 116.7(9) . . ?
C01A C010 N00O 125.3(10) . . ?
C01A C010 C00T 118.0(7) . . ?
O005 C011 C017 123.3(7) . . ?
O005 C011 C01E 117.1(7) . . ?
C017 C011 C01E 119.3(7) . . ?
C00Q C012 H012 119.7 . . ?
C00Q C012 C01B 120.7(8) . . ?
C01B C012 H012 119.7 . . ?
C00N C013 H013 120.5 . . ?
C01G C013 C00N 118.9(7) . . ?
C01G C013 H013 120.5 . . ?
C00X C014 C01F 120.1(7) . . ?
C00X C014 C01K 121.2(8) . . ?
C01F C014 C01K 118.7(8) . . ?
C00J C015 H015 119.6 . . ?
C00V C015 C00J 120.8(8) . . ?
C00V C015 H015 119.6 . . ?
C019 C016 C01M 119.9(8) . . ?
C019 C016 C01S 117.9(9) . . ?
C01S C016 C01M 122.2(10) . . ?
C00K C017 C011 122.3(8) . . ?
C00K C017 H017 118.9 . . ?
C011 C017 H017 118.9 . . ?
C01D C018 H018 119.6 . . ?
C01D C018 C01N 120.9(8) . . ?
C01N C018 H018 119.6 . . ?
C016 C019 H019 119.3 . . ?
C016 C019 C01J 121.4(10) . . ?
C01J C019 H019 119.3 . . ?
C00Y C01A H01A 119.0 . . ?
C010 C01A C00Y 122.0(9) . . ?
C010 C01A H01A 119.0 . . ?
C00Z C01B C012 122.2(8) . . ?
C00Z C01B H01B 118.9 . . ?
C012 C01B H01B 118.9 . . ?
C020 N01C C00Z 114.8(3) . . ?
C018 C01D H01D 120.0 . . ?
C018 C01D C01F 120.0(9) . . ?
C01F C01D H01D 120.0 . . ?
C01W C01E C011 119.8(7) . . ?
C01W C01E C01X 118.5(8) . . ?
C01X C01E C011 121.6(8) . . ?
C014 C01F H01F 120.2 . . ?
C01D C01F C014 119.7(9) . . ?
C01D C01F H01F 120.2 . . ?
C00U C01G H01G 120.1 . . ?
C013 C01G C00U 119.8(8) . . ?
C013 C01G H01G 120.1 . . ?
O00A C01H C01P 113.8(9) . . ?
O00A C01H C01Z 125.3(9) . . ?
C01Z C01H C01P 120.8(9) . . ?
C00W C01I H01I 117.9 . . ?
C00W C01I C026 124.1(8) . . ?
C026 C01I H01I 117.9 . . ?
C019 C01J H01J 120.2 . . ?
C01Q C01J C019 119.6(12) . . ?
C01Q C01J H01J 120.2 . . ?
N00E C01K C014 122.0(8) . . ?
N00E C01K H01K 119.0 . . ?
C014 C01K H01K 119.0 . . ?
C0 C01L C00K 119.4(16) . . ?
C02E C01L C00K 122.4(16) . . ?
C02E C01L C0 118.1(18) . . ?
O009 C01M C016 116.6(8) . . ?
O009 C01M C01Z 123.3(8) . . ?
C01Z C01M C016 120.2(8) . . ?
C00X C01N H01N 120.5 . . ?
C018 C01N C00X 119.0(9) . . ?
C018 C01N H01N 120.5 . . ?
C01L C0 H0 119.6 . . ?
C3 C0 C01L 120.7(18) . . ?
C3 C0 H0 119.6 . . ?
C029 C01P C01H 122.6(11) . . ?
C029 C01P C02J 115.2(12) . . ?
C02J C01P C01H 122.1(11) . . ?
C01J C01Q H01Q 120.0 . . ?
C01R C01Q C01J 120.1(9) . . ?
C01R C01Q H01Q 120.0 . . ?
C01Q C01R H01R 120.0 . . ?
C01Q C01R C01S 120.0(10) . . ?
C01S C01R H01R 120.0 . . ?
C016 C01S H01S 119.6 . . ?
C01R C01S C016 120.8(12) . . ?
C01R C01S H01S 119.6 . . ?
C024 C01T C01V 120.0 . . ?
C024 C01T C020 130.6(4) . . ?
C024 C01T C14 93.1(4) . . ?
C01V C01T C020 109.4(4) . . ?
C01V C01T C14 146.9(4) . . ?
C01T C024 H024 120.0 . . ?
C022 C024 C01T 120.0 . . ?
C022 C024 H024 120.0 . . ?
C024 C022 H022 120.0 . . ?
C024 C022 C02B 120.0 . . ?
C02B C022 H022 120.0 . . ?
C022 C02B H02B 120.0 . . ?
C027 C02B C022 120.0 . . ?
C027 C02B H02B 120.0 . . ?
C02B C027 H027 120.0 . . ?
C02B C027 C01V 120.0 . . ?
C01V C027 H027 120.0 . . ?
C01T C01V H01V 120.0 . . ?
C027 C01V C01T 120.0 . . ?
C027 C01V H01V 120.0 . . ?
C01X C01U H01U 120.4 . . ?
C021 C01U H01U 120.4 . . ?
C021 C01U C01X 119.2(10) . . ?
C01E C01W H01W 119.1 . . ?
C01E C01W C023 121.7(9) . . ?
C023 C01W H01W 119.1 . . ?
C01E C01X H01X 119.8 . . ?
C01U C01X C01E 120.5(9) . . ?
C01U C01X H01X 119.8 . . ?
N00O C01Y H01Y 116.3 . . ?
N00O C01Y C028 127.3(14) . . ?
C028 C01Y H01Y 116.3 . . ?
C01H C01Z H01Z 117.6 . . ?
C01M C01Z C01H 124.8(9) . . ?
C01M C01Z H01Z 117.6 . . ?
N01C C020 C01T 112.6(3) . . ?
N01C C020 H020 123.7 . . ?
C01T C020 H020 123.7 . . ?
C01U C021 H021 119.8 . . ?
C023 C021 C01U 120.3(9) . . ?
C023 C021 H021 119.8 . . ?
C01W C023 H023 120.2 . . ?
C021 C023 C01W 119.6(9) . . ?
C021 C023 H023 120.2 . . ?
N00D C026 C01I 115.9(9) . . ?
N00D C026 H026 122.0 . . ?
C01I C026 H026 122.0 . . ?
C025 C028 C01Y 119.8(10) . . ?
C025 C028 C13 120.0 . . ?
C13 C028 C01Y 120.2(10) . . ?
C028 C025 H025 120.0 . . ?
C028 C025 C02K 120.0 . . ?
C02K C025 H025 120.0 . . ?
C025 C02K H02K 120.0 . . ?
C02A C02K C025 120.0 . . ?
C02A C02K H02K 120.0 . . ?
C02K C02A H02A 120.0 . . ?
C02K C02A C02I 120.0 . . ?
C02I C02A H02A 120.0 . . ?
C02A C02I H02I 120.0 . . ?
C13 C02I C02A 120.0 . . ?
C13 C02I H02I 120.0 . . ?
C028 C13 H13 120.0 . . ?
C02I C13 C028 120.0 . . ?
C02I C13 H13 120.0 . . ?
C01P C029 H029 118.7 . . ?
C01P C029 C02H 122.6(15) . . ?
C02H C029 H029 118.7 . . ?
C3 C02C H02C 117.8 . . ?
C2 C02C H02C 117.8 . . ?
C2 C02C C3 124.4(19) . . ?
C01L C02E H02E 119.2 . . ?
C01L C02E C2 121.6(18) . . ?
C2 C02E H02E 119.2 . . ?
C0 C3 C02C 116.7(17) . . ?
C0 C3 H3 121.7 . . ?
C02C C3 H3 121.7 . . ?
C02H C02G H02G 121.1 . . ?
C6 C02G H02G 121.1 . . ?
C6 C02G C02H 117.7(15) . . ?
C029 C02H H02H 119.5 . . ?
C02G C02H C029 121.1(16) . . ?
C02G C02H H02H 119.5 . . ?
C01P C02J H02J 119.8 . . ?
C01P C02J C6 120.5(16) . . ?
C6 C02J H02J 119.8 . . ?
C02G C6 C02J 120.5(17) . . ?
C02G C6 H6 119.7 . . ?
C02J C6 H6 119.7 . . ?
C02C C2 C02E 118.3(18) . . ?
C02C C2 H2 120.9 . . ?
C02E C2 H2 120.9 . . ?
C1 C42 C00K 125.4(11) . . ?
C1 C42 C4 120.0 . . ?
C4 C42 C00K 114.6(11) . . ?
C42 C1 H1 120.0 . . ?
C42 C1 C5 120.0 . . ?
C5 C1 H1 120.0 . . ?
C1 C5 H5 120.0 . . ?
C41 C5 C1 120.0 . . ?
C41 C5 H5 120.0 . . ?
C5 C41 H41 120.0 . . ?
C5 C41 C7 120.0 . . ?
C7 C41 H41 120.0 . . ?
C41 C7 H7 120.0 . . ?
C4 C7 C41 120.0 . . ?
C4 C7 H7 120.0 . . ?
C42 C4 H4 120.0 . . ?
C7 C4 C42 120.0 . . ?
C7 C4 H4 120.0 . . ?
C01T C14 H14 123.7 . . ?
N15 C14 C01T 112.7(3) . . ?
N15 C14 H14 123.7 . . ?
C14 N15 C00Z 114.7(4) . . ?

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 O004 C00H C00I 177.7(5) 2_666 . . . ?
Yb01 O004 C00H C00L 1.4(12) 2_666 . . . ?
Yb01 O005 C011 C017 26.9(12) . . . . ?
Yb01 O005 C011 C01E -158.2(5) . . . . ?
Yb01 O006 C00K C017 -15.5(13) . . . . ?
Yb01 O006 C00K C01L 174.1(9) . . . . ?
Yb01 O006 C00K C42 156.7(9) . . . . ?
Yb01 O007 C00G C00M -154.0(5) 2_666 . . . ?
Yb01 O007 C00G C00Y 31.4(10) 2_666 . . . ?
Yb01 O008 C00Q C00F 26.7(9) . . . . ?
Yb01 O008 C00Q C012 -155.6(7) . . . . ?
Yb01 N00B C00F C00P 162.8(6) . . . . ?
Yb01 N00B C00F C00Q -15.6(8) . . . . ?
Yb01 N00B C00J C015 -162.1(6) . . . . ?
Yb02 O004 C00H C00I -23.1(8) . . . . ?
Yb02 O004 C00H C00L 160.7(6) . . . . ?
Yb02 O007 C00G C00M 1.1(8) . . . . ?
Yb02 O007 C00G C00Y -173.5(6) . . . . ?
Yb02 O008 C00Q C00F -121.9(6) . . . . ?
Yb02 O008 C00Q C012 55.8(11) . . . . ?
Yb02 O009 C01M C016 176.5(6) . . . . ?
Yb02 O009 C01M C01Z -3.4(14) . . . . ?
Yb02 O00A C01H C01P -176.2(7) . . . . ?
Yb02 O00A C01H C01Z 7.0(16) . . . . ?
Yb02 N00C C00I C00H 17.5(8) . . . . ?
Yb02 N00C C00I C00N -161.9(6) . . . . ?
Yb02 N00C C00U C01G 162.5(8) . . . . ?
Yb02 N00D C00M C00G 0.0(8) . . . . ?
Yb02 N00D C00M C00T -179.1(6) . . . . ?
Yb02 N00D C026 C01I 177.1(6) . . . . ?
O004 C00H C00I N00C 1.8(10) . . . . ?
O004 C00H C00I C00N -178.7(6) . . . . ?
O004 C00H C00L C00R 179.9(7) . . . . ?
O005 C011 C017 C00K -0.8(15) . . . . ?
O005 C011 C01E C01W -32.6(12) . . . . ?
O005 C011 C01E C01X 144.1(9) . . . . ?
O006 C00K C017 C011 -4.9(15) . . . . ?
O006 C00K C01L C0 0(2) . . . . ?
O006 C00K C01L C02E -177.2(15) . . . . ?
O006 C00K C42 C1 -142.0(11) . . . . ?
O006 C00K C42 C4 37.5(14) . . . . ?
O007 C00G C00M N00D -0.7(10) . . . . ?
O007 C00G C00M C00T 178.4(6) . . . . ?
O007 C00G C00Y C01A -177.2(7) . . . . ?
O008 C00Q C012 C01B -175.0(8) . . . . ?
O009 C01M C01Z C01H -4.4(17) . . . . ?
O00A C01H C01P C029 0.3(18) . . . . ?
O00A C01H C01P C02J -177.0(15) . . . . ?
O00A C01H C01Z C01M 2.7(19) . . . . ?
N00B C00F C00P C00V 2.4(12) . . . . ?
N00B C00F C00P C00Z -178.6(7) . . . . ?
N00B C00F C00Q O008 -6.1(10) . . . . ?
N00B C00F C00Q C012 176.0(7) . . . . ?
N00B C00J C015 C00V 0.0(14) . . . . ?
N00C C00I C00N C00S 177.5(7) . . . . ?
N00C C00I C00N C013 -4.0(11) . . . . ?
N00C C00U C01G C013 -2.0(17) . . . . ?
N00D C00M C00T C00W 0.5(11) . . . . ?
N00D C00M C00T C010 -179.4(7) . . . . ?
C00F N00B C00J C015 1.1(12) . . . . ?
C00F C00P C00V C015 -1.1(13) . . . . ?
C00F C00P C00Z C01B 2.7(12) . . . . ?
C00F C00P C00Z N01C -172.2(6) . . . . ?
C00F C00P C00Z N15 161.1(7) . . . . ?
C00F C00Q C012 C01B 2.7(13) . . . . ?
C00G C00M C00T C00W -178.5(7) . . . . ?
C00G C00M C00T C010 1.5(11) . . . . ?
C00G C00Y C01A C010 -4.5(14) . . . . ?
C00H C00I C00N C00S -2.0(11) . . . . ?
C00H C00I C00N C013 176.6(7) . . . . ?
C00H C00L C00R C00S -0.9(12) . . . . ?
C00I N00C C00U C01G -1.2(14) . . . . ?
C00I C00H C00L C00R 3.7(11) . . . . ?
C00I C00N C00S N00E -176.5(7) . . . . ?
C00I C00N C00S C00R 4.7(11) . . . . ?
C00I C00N C013 C01G 0.7(13) . . . . ?
C00J N00B C00F C00P -2.4(11) . . . . ?
C00J N00B C00F C00Q 179.2(7) . . . . ?
C00K C01L C0 C3 -175.2(16) . . . . ?
C00K C01L C02E C2 174.8(15) . . . . ?
C00K C42 C1 C5 179.5(17) . . . . ?
C00K C42 C4 C7 -179.6(15) . . . . ?
C00L C00H C00I N00C 178.3(7) . . . . ?
C00L C00H C00I C00N -2.3(11) . . . . ?
C00L C00R C00S N00E 177.9(7) . . . . ?
C00L C00R C00S C00N -3.4(12) . . . . ?
C00M N00D C026 C01I -5.9(12) . . . . ?
C00M C00G C00Y C01A 8.1(12) . . . . ?
C00M C00T C00W C01I -1.8(12) . . . . ?
C00M C00T C010 N00O -179.0(7) . . . . ?
C00M C00T C010 C01A 2.2(12) . . . . ?
C00N C013 C01G C00U 2.1(15) . . . . ?
N00O C010 C01A C00Y -179.5(9) . . . . ?
N00O C01Y C028 C025 3(2) . . . . ?
N00O C01Y C028 C13 -179.3(12) . . . . ?
C00P C00F C00Q O008 175.4(7) . . . . ?
C00P C00F C00Q C012 -2.4(11) . . . . ?
C00P C00V C015 C00J 0.0(14) . . . . ?
C00P C00Z C01B C012 -2.4(14) . . . . ?
C00P C00Z N01C C020 -155.5(6) . . . . ?
C00P C00Z N15 C14 61.0(10) . . . . ?
C00Q C00F C00P C00V -179.3(7) . . . . ?
C00Q C00F C00P C00Z -0.3(12) . . . . ?
C00Q C012 C01B C00Z -0.4(15) . . . . ?
C00S N00E C01K C014 -179.4(8) . . . . ?
C00S C00N C013 C01G 179.2(9) . . . . ?
C00T C00W C01I C026 -0.7(13) . . . . ?
C00T C010 C01A C00Y -0.9(13) . . . . ?
C00U N00C C00I C00H -176.4(8) . . . . ?
C00U N00C C00I C00N 4.2(12) . . . . ?
C00V C00P C00Z C01B -178.4(9) . . . . ?
C00V C00P C00Z N01C 6.8(11) . . . . ?
C00V C00P C00Z N15 -20.0(14) . . . . ?
C00W C00T C010 N00O 1.0(12) . . . . ?
C00W C00T C010 C01A -177.7(8) . . . . ?
C00W C01I C026 N00D 4.6(14) . . . . ?
C00X C014 C01F C01D -0.7(19) . . . . ?
C00X C014 C01K N00E -3.3(15) . . . . ?
C00Y C00G C00M N00D 174.3(7) . . . . ?
C00Y C00G C00M C00T -6.6(11) . . . . ?
C00Z C00P C00V C015 179.9(8) . . . . ?
C00Z N01C C020 C01T -179.2(5) . . . . ?
C010 N00O C01Y C028 179.0(11) . . . . ?
C010 C00T C00W C01I 178.2(8) . . . . ?
C011 C01E C01W C023 180.0(9) . . . . ?
C011 C01E C01X C01U -175.8(10) . . . . ?
C013 C00N C00S N00E 5.1(11) . . . . ?
C013 C00N C00S C00R -173.7(8) . . . . ?
C014 C00X C01N C018 1.0(15) . . . . ?
C016 C019 C01J C01Q -1.0(18) . . . . ?
C016 C01M C01Z C01H 175.6(10) . . . . ?
C017 C00K C01L C0 -170.9(14) . . . . ?
C017 C00K C01L C02E 12(2) . . . . ?
C017 C00K C42 C1 30.9(16) . . . . ?
C017 C00K C42 C4 -149.5(10) . . . . ?
C017 C011 C01E C01W 142.5(9) . . . . ?
C017 C011 C01E C01X -40.7(13) . . . . ?
C018 C01D C01F C014 3(2) . . . . ?
C019 C016 C01M O009 1.5(14) . . . . ?
C019 C016 C01M C01Z -178.5(10) . . . . ?
C019 C016 C01S C01R -3.8(17) . . . . ?
C019 C01J C01Q C01R -1.6(18) . . . . ?
C01B C00Z N01C C020 30.4(10) . . . . ?
C01B C00Z N15 C14 -138.4(6) . . . . ?
N01C C00Z C01B C012 171.4(8) . . . . ?
C01D C018 C01N C00X 0.8(16) . . . . ?
C01E C011 C017 C00K -175.7(8) . . . . ?
C01E C01W C023 C021 -4.4(16) . . . . ?
C01F C014 C01K N00E 174.5(10) . . . . ?
C01H C01P C029 C02H 179.4(15) . . . . ?
C01H C01P C02J C6 177.3(18) . . . . ?
C01J C01Q C01R C01S 1.5(19) . . . . ?
C01K N00E C00S C00N 152.1(8) . . . . ?
C01K N00E C00S C00R -29.2(12) . . . . ?
C01K C014 C01F C01D -178.6(11) . . . . ?
C01L C00K C017 C011 164.4(12) . . . . ?
C01L C0 C3 C02C -3(3) . . . . ?
C01L C02E C2 C02C 4(3) . . . . ?
C01M C016 C019 C01J -177.3(10) . . . . ?
C01M C016 C01S C01R 177.2(10) . . . . ?
C01N C00X C014 C01F -1.0(15) . . . . ?
C01N C00X C014 C01K 176.9(9) . . . . ?
C01N C018 C01D C01F -3(2) . . . . ?
C0 C01L C02E C2 -2(3) . . . . ?
C01P C01H C01Z C01M -173.9(11) . . . . ?
C01P C029 C02H C02G -4(3) . . . . ?
C01P C02J C6 C02G 11(4) . . . . ?
C01Q C01R C01S C016 1.3(19) . . . . ?
C01S C016 C019 C01J 3.6(17) . . . . ?
C01S C016 C01M O009 -179.5(10) . . . . ?
C01S C016 C01M C01Z 0.5(15) . . . . ?
C01T C024 C022 C02B 0.0 . . . . ?
C01T C14 N15 C00Z -179.0(4) . . . . ?
C024 C01T C01V C027 0.0 . . . . ?
C024 C01T C020 N01C 8.9(7) . . . . ?
C024 C01T C14 N15 168.3(4) . . . . ?
C024 C022 C02B C027 0.0 . . . . ?
C022 C02B C027 C01V 0.0 . . . . ?
C02B C027 C01V C01T 0.0 . . . . ?
C01V C01T C024 C022 0.0 . . . . ?
C01V C01T C020 N01C -169.2(4) . . . . ?
C01V C01T C14 N15 -11.0(9) . . . . ?
C01U C021 C023 C01W 1.4(18) . . . . ?
C01W C01E C01X C01U 1.0(16) . . . . ?
C01X C01E C01W C023 3.1(15) . . . . ?
C01X C01U C021 C023 2.6(19) . . . . ?
C01Y N00O C010 C00T 161.8(11) . . . . ?
C01Y N00O C010 C01A -19.6(16) . . . . ?
C01Y C028 C025 C02K 178.0(12) . . . . ?
C01Y C028 C13 C02I -178.0(12) . . . . ?
C01Z C01H C01P C029 177.2(13) . . . . ?
C01Z C01H C01P C02J 0(2) . . . . ?
C020 C01T C024 C022 -177.9(6) . . . . ?
C020 C01T C01V C027 178.3(5) . . . . ?
C021 C01U C01X C01E -3.8(18) . . . . ?
C026 N00D C00M C00G -177.2(8) . . . . ?
C026 N00D C00M C00T 3.7(12) . . . . ?
C028 C025 C02K C02A 0.0 . . . . ?
C025 C028 C13 C02I 0.0 . . . . ?
C025 C02K C02A C02I 0.0 . . . . ?
C02K C02A C02I C13 0.0 . . . . ?
C02A C02I C13 C028 0.0 . . . . ?
C13 C028 C025 C02K 0.0 . . . . ?
C029 C01P C02J C6 0(3) . . . . ?
C02E C01L C0 C3 2(3) . . . . ?
C3 C02C C2 C02E -5(3) . . . . ?
C02H C02G C6 C02J -18(4) . . . . ?
C02J C01P C029 C02H -3(3) . . . . ?
C6 C02G C02H C029 15(3) . . . . ?
C2 C02C C3 C0 5(3) . . . . ?
C42 C00K C017 C011 -177.5(11) . . . . ?
C42 C1 C5 C41 0.0 . . . . ?
C1 C42 C4 C7 0.0 . . . . ?
C1 C5 C41 C7 0.0 . . . . ?
C5 C41 C7 C4 0.0 . . . . ?
C41 C7 C4 C42 0.0 . . . . ?
C4 C42 C1 C5 0.0 . . . . ?
C14 C01T C024 C022 -179.5(5) . . . . ?
C14 C01T C01V C027 179.2(8) . . . . ?
N15 C00Z C01B C012 -167.6(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 387.2 13.5 ?
2 0.133 0.219 0.667 9.0 0.3 ?
3 0.867 0.781 0.333 9.0 0.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_0423_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2367171'
loop_
_audit_author_name
_audit_author_address
'Sun Yining'
;Shenyang university of chemical technology
China
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C162 H122 N12 O22 Yb4, 2(C H2 Cl2), 6(C2 H3 N)'
_chemical_formula_sum            'C176 H144 Cl4 N18 O22 Yb4'
_chemical_formula_weight         3697.04
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.4927(3)
_cell_length_b                   15.5992(2)
_cell_length_c                   25.5168(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.3090(10)
_cell_angle_gamma                90
_cell_volume                     8518.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.54
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.1032.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.918
_diffrn_reflns_theta_min         3.479
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14610
_reflns_number_total             17460
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         2.591
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         17460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.065
_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)+(0.1339P)²+8.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2127
_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 Secondary CH2 refined with riding coordinates:
 C035(H03D,H03E)
2.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00U(H00U), C00W(H00W), C010(H010), C011(H011), C012(H012),
 C013(H013), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01K(H01K), C01N(H01N), C01O(H01O), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C028(H028), C029(H029),
 C02A(H02A), C02C(H02C), C02D(H02D), C02F(H02F), C02G(H02G), C02I(H02I),
 C02J(H02J), C02L(H02L), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W)
2.c Idealised Me refined as rotating group:
 C02K(H02B,H02E,H02H), C02M(H02K,H02M,H02N), C02V(H02Z,H,HA), C02X(H02V,H02X,
 H02Y), C02Z(H02,HB,HC), C030(H03A,H03B,H03C)
;
_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
Yb01 Yb 0.45155(2) 0.52938(2) 0.55420(2) 0.05917(12) Uani 1 1 d . . . . .
Yb02 Yb 0.59620(2) 0.63114(2) 0.55324(2) 0.05911(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6022(2) 0.1446(4) 0.74046(19) 0.1744(17) Uani 1 1 d . . . . .
O004 O 0.51658(18) 0.5833(2) 0.49512(16) 0.0582(9) Uani 1 1 d . . . . .
O005 O 0.5038(2) 0.6569(3) 0.59079(19) 0.0675(10) Uani 1 1 d . . . . .
O006 O 0.5639(2) 0.7481(3) 0.50406(18) 0.0668(10) Uani 1 1 d . . . . .
O007 O 0.6855(2) 0.6968(3) 0.53478(19) 0.0691(11) Uani 1 1 d . . . . .
O008 O 0.5546(2) 0.5085(3) 0.58828(17) 0.0642(10) Uani 1 1 d . . . . .
O009 O 0.36797(19) 0.4764(3) 0.49958(19) 0.0647(10) Uani 1 1 d . . . . .
O00A O 0.4339(2) 0.4185(3) 0.60890(18) 0.0694(10) Uani 1 1 d . . . . .
Cl Cl 0.6412(3) 0.2545(3) 0.8296(2) 0.208(2) Uani 1 1 d . . . . .
O00C O 0.3772(2) 0.5706(3) 0.6049(2) 0.0741(11) Uani 1 1 d . . . . .
N00D N 0.6060(3) 0.7474(3) 0.6215(2) 0.0689(13) Uani 1 1 d . . . . .
N00E N 0.3879(3) 0.6465(3) 0.5094(2) 0.0649(12) Uani 1 1 d . . . . .
N00F N 0.7282(3) 0.2763(4) 0.6822(2) 0.0707(13) Uani 1 1 d . . . . .
N00G N 0.1745(3) 0.7075(4) 0.4413(2) 0.0714(13) Uani 1 1 d . . . . .
N00H N 0.6686(3) 0.5626(3) 0.6219(2) 0.0667(12) Uani 1 1 d . . . . .
O00I O 0.4584(4) 1.1746(4) 0.9294(2) 0.1060(19) Uani 1 1 d . . . . .
N00J N 0.4940(4) 0.9089(4) 0.7457(3) 0.0829(17) Uani 1 1 d . . . . .
O00K O 0.9150(3) -0.0338(4) 0.7488(3) 0.105(2) Uani 1 1 d . . . . .
C00L C 0.5905(3) 0.8145(4) 0.4881(3) 0.0673(14) Uani 1 1 d . . . . .
C00M C 0.5493(3) 0.8826(4) 0.4624(3) 0.0693(15) Uani 1 1 d . . . . .
C00N C 0.7787(4) 0.1394(4) 0.6927(3) 0.0731(16) Uani 1 1 d . . . . .
C00O C 0.5491(4) 0.8285(4) 0.6844(3) 0.0717(16) Uani 1 1 d . . . . .
C00P C 0.3993(3) 0.7303(4) 0.5129(3) 0.0650(14) Uani 1 1 d . . . . .
H00P H 0.439977 0.748786 0.525829 0.078 Uiso 1 1 calc R U . . .
C00Q C 0.0843(3) 0.7482(5) 0.3852(3) 0.0716(16) Uani 1 1 d . . . . .
O00R O -0.0658(3) 0.9084(4) 0.3424(3) 0.114(2) Uani 1 1 d . . . . .
C00S C 0.5530(3) 0.7648(4) 0.6451(3) 0.0663(14) Uani 1 1 d . . . . .
C00T C 0.2217(3) 0.6463(4) 0.4570(3) 0.0703(15) Uani 1 1 d . . . . .
C00U C 0.5674(4) 0.9674(4) 0.4576(3) 0.0752(17) Uani 1 1 d . . . . .
H00U H 0.608272 0.984384 0.471086 0.090 Uiso 1 1 calc R U . . .
C00V C 0.4484(5) 0.9918(5) 0.8113(3) 0.084(2) Uani 1 1 d . . . . .
C00W C 0.6064(4) 0.8719(4) 0.7006(3) 0.0749(18) Uani 1 1 d . . . . .
H00W H 0.607509 0.912865 0.728190 0.090 Uiso 1 1 calc R U . . .
C00X C 0.3298(3) 0.6197(4) 0.4908(3) 0.0626(13) Uani 1 1 d . . . . .
C00Y C 0.2815(3) 0.6784(4) 0.4758(3) 0.0639(14) Uani 1 1 d . . . . .
C00Z C 0.4920(4) 0.8446(5) 0.7057(3) 0.0764(18) Uani 1 1 d . . . . .
C010 C 0.3544(3) 0.7918(4) 0.4986(3) 0.0699(15) Uani 1 1 d . . . . .
H010 H 0.364559 0.850956 0.501620 0.084 Uiso 1 1 calc R U . . .
C011 C 0.6551(3) 0.8255(5) 0.4901(3) 0.0782(18) Uani 1 1 d . . . . .
H011 H 0.670478 0.877971 0.477436 0.094 Uiso 1 1 calc R U . . .
C012 C 0.5775(3) 0.3648(4) 0.6181(3) 0.0668(15) Uani 1 1 d . . . . .
H012 H 0.536151 0.345741 0.608128 0.080 Uiso 1 1 calc R U . . .
C013 C 0.4496(4) 0.9213(5) 0.4173(3) 0.0808(19) Uani 1 1 d . . . . .
H013 H 0.408829 0.905424 0.403160 0.097 Uiso 1 1 calc R U . . .
C014 C 0.6827(3) 0.3315(4) 0.6590(3) 0.0689(15) Uani 1 1 d . . . . .
C015 C 0.4684(4) 1.0054(5) 0.4134(4) 0.086(2) Uani 1 1 d . . . . .
H015 H 0.440927 1.047230 0.396960 0.103 Uiso 1 1 calc R U . . .
C016 C 0.4454(4) 0.9282(5) 0.7683(3) 0.084(2) Uani 1 1 d . . . . .
H016 H 0.406699 0.901438 0.757230 0.100 Uiso 1 1 calc R U . . .
C017 C 0.6226(3) 0.3067(4) 0.6401(3) 0.0690(15) Uani 1 1 d . . . . .
H017 H 0.611578 0.247965 0.642259 0.083 Uiso 1 1 calc R U . . .
C018 C 0.6561(3) 0.7927(4) 0.6387(3) 0.0764(18) Uani 1 1 d . . . . .
H018 H 0.693658 0.780954 0.623100 0.092 Uiso 1 1 calc R U . . .
C019 C 0.5272(4) 1.0273(5) 0.4337(3) 0.082(2) Uani 1 1 d . . . . .
H019 H 0.540722 1.085073 0.431286 0.098 Uiso 1 1 calc R U . . .
C01A C 0.4884(3) 0.8601(4) 0.4409(3) 0.0756(17) Uani 1 1 d . . . . .
H01A H 0.474327 0.802561 0.442956 0.091 Uiso 1 1 calc R U . . .
C01B C 0.6587(4) 0.8554(5) 0.6770(3) 0.082(2) Uani 1 1 d . . . . .
H01B H 0.696236 0.885924 0.686591 0.098 Uiso 1 1 calc R U . . .
C01C C 0.6983(3) 0.4185(4) 0.6555(3) 0.0665(14) Uani 1 1 d . . . . .
C01D C 0.5935(3) 0.4500(4) 0.6110(3) 0.0633(13) Uani 1 1 d . . . . .
C01E C 0.4988(3) 0.7161(4) 0.6273(3) 0.0688(15) Uani 1 1 d . . . . .
C01F C 0.0438(4) 0.7284(6) 0.3408(3) 0.084(2) Uani 1 1 d . . . . .
H01F H 0.051135 0.678525 0.320924 0.101 Uiso 1 1 calc R U . . .
C01G C 0.2949(3) 0.7670(5) 0.4799(3) 0.0730(16) Uani 1 1 d . . . . .
H01G H 0.263619 0.808403 0.469998 0.088 Uiso 1 1 calc R U . . .
C01H C 0.2112(3) 0.5598(5) 0.4572(3) 0.0742(17) Uani 1 1 d . . . . .
H01H H 0.170744 0.538467 0.445882 0.089 Uiso 1 1 calc R U . . .
C01I C 0.6991(3) 0.7635(5) 0.5098(3) 0.0776(18) Uani 1 1 d . . . . .
C01J C 0.7306(4) 0.1992(5) 0.6694(3) 0.0753(17) Uani 1 1 d . . . . .
H01J H 0.699931 0.178021 0.643438 0.090 Uiso 1 1 calc R U . . .
C01K C 0.4434(4) 0.7361(5) 0.6478(3) 0.0792(18) Uani 1 1 d . . . . .
H01K H 0.406228 0.707236 0.634927 0.095 Uiso 1 1 calc R U . . .
C01L C 0.3188(3) 0.5292(4) 0.4881(3) 0.0668(15) Uani 1 1 d . . . . .
C01M C 0.3462(3) 0.5424(5) 0.6399(3) 0.0725(17) Uani 1 1 d . . . . .
C01N C 0.1366(3) 0.6911(5) 0.4025(3) 0.0757(17) Uani 1 1 d . . . . .
H01N H 0.141771 0.639683 0.383465 0.091 Uiso 1 1 calc R U . . .
C01O C 0.7691(3) 0.5384(5) 0.6703(3) 0.0753(17) Uani 1 1 d . . . . .
H01O H 0.807452 0.562417 0.685088 0.090 Uiso 1 1 calc R U . . .
C01P C 0.3994(3) 0.4046(5) 0.6448(3) 0.0747(17) Uani 1 1 d . . . . .
C01Q C 0.4409(4) 0.7984(5) 0.6875(3) 0.0812(19) Uani 1 1 d . . . . .
H01Q H 0.402354 0.808433 0.701877 0.097 Uiso 1 1 calc R U . . .
C01R C 0.2977(3) 0.6045(6) 0.6571(3) 0.0794(19) Uani 1 1 d . . . . .
C01S C 0.3948(5) 1.0171(6) 0.8317(4) 0.096(2) Uani 1 1 d . . . . .
H01S H 0.355949 0.992623 0.818623 0.115 Uiso 1 1 calc R U . . .
C01T C 0.2592(3) 0.5017(5) 0.4737(3) 0.0730(16) Uani 1 1 d . . . . .
H01T H 0.249978 0.442241 0.474940 0.088 Uiso 1 1 calc R U . . .
C01U C 0.7565(3) 0.4533(5) 0.6764(3) 0.0727(16) Uani 1 1 d . . . . .
H01U H 0.786837 0.417138 0.694608 0.087 Uiso 1 1 calc R U . . .
C01V C 0.0730(4) 0.8239(5) 0.4135(3) 0.0788(18) Uani 1 1 d . . . . .
H01V H 0.100321 0.839141 0.443478 0.095 Uiso 1 1 calc R U . . .
C01W C 0.5039(5) 1.0282(5) 0.8300(3) 0.091(2) Uani 1 1 d . . . . .
H01W H 0.541510 1.011138 0.816144 0.109 Uiso 1 1 calc R U . . .
C01X C -0.0071(4) 0.7806(6) 0.3252(3) 0.085(2) Uani 1 1 d . . . . .
H01X H -0.034452 0.766436 0.295032 0.102 Uiso 1 1 calc R U . . .
C01Y C 0.7242(3) 0.5896(5) 0.6418(3) 0.0737(17) Uani 1 1 d . . . . .
H01Y H 0.734398 0.648000 0.636446 0.088 Uiso 1 1 calc R U . . .
C01Z C 0.6541(3) 0.4774(4) 0.6296(3) 0.0649(14) Uani 1 1 d . . . . .
C020 C 0.8280(4) 0.1667(5) 0.7245(3) 0.0813(19) Uani 1 1 d . . . . .
H020 H 0.830166 0.225727 0.733698 0.098 Uiso 1 1 calc R U . . .
C021 C 0.8111(4) 0.7391(5) 0.5352(4) 0.083(2) Uani 1 1 d . . . . .
H021 H 0.798798 0.703846 0.562808 0.100 Uiso 1 1 calc R U . . .
C022 C 0.3551(4) 0.4613(6) 0.6618(3) 0.089(2) Uani 1 1 d . . . . .
H022 H 0.330533 0.443996 0.688973 0.107 Uiso 1 1 calc R U . . .
C023 C 0.2825(4) 0.6749(6) 0.6263(4) 0.088(2) Uani 1 1 d . . . . .
H023 H 0.297609 0.679535 0.592627 0.105 Uiso 1 1 calc R U . . .
C024 C 0.5055(5) 1.0910(6) 0.8698(3) 0.093(2) Uani 1 1 d . . . . .
H024 H 0.544088 1.116740 0.882351 0.112 Uiso 1 1 calc R U . . .
C025 C 0.4505(5) 1.1154(6) 0.8907(3) 0.092(2) Uani 1 1 d . . . . .
C026 C 0.7671(4) 0.7774(5) 0.5008(4) 0.085(2) Uani 1 1 d . . . . .
C027 C 0.4092(4) 0.3207(6) 0.6731(4) 0.088(2) Uani 1 1 d . . . . .
C028 C 0.8761(4) 0.1127(6) 0.7446(3) 0.084(2) Uani 1 1 d . . . . .
H028 H 0.911102 0.133889 0.766264 0.101 Uiso 1 1 calc R U . . .
C029 C 0.4271(5) 0.2537(6) 0.6478(4) 0.100(3) Uani 1 1 d . . . . .
H029 H 0.431474 0.259458 0.611227 0.121 Uiso 1 1 calc R U . . .
C02A C 0.4403(5) 0.1732(7) 0.6715(4) 0.103(3) Uani 1 1 d . . . . .
H02A H 0.454115 0.126254 0.651846 0.124 Uiso 1 1 calc R U . . .
N02B N 0.5811(6) 1.0330(9) 0.9915(5) 0.154(5) Uani 1 1 d . . . . .
C02C C 0.3967(6) 1.0800(6) 0.8722(4) 0.103(3) Uani 1 1 d . . . . .
H02C H 0.359072 1.096743 0.886249 0.123 Uiso 1 1 calc R U . . .
C02D C 0.7730(4) 0.0530(6) 0.6816(4) 0.097(3) Uani 1 1 d . . . . .
H02D H 0.737788 0.032358 0.660043 0.117 Uiso 1 1 calc R U . . .
C02E C -0.0174(4) 0.8530(6) 0.3541(4) 0.088(2) Uani 1 1 d . . . . .
C02F C 0.2351(5) 0.6615(9) 0.7224(4) 0.113(3) Uani 1 1 d . . . . .
H02F H 0.217285 0.655226 0.754922 0.135 Uiso 1 1 calc R U . . .
C02G C 0.2723(4) 0.5971(8) 0.7049(3) 0.096(2) Uani 1 1 d . . . . .
H02G H 0.280546 0.547265 0.725831 0.115 Uiso 1 1 calc R U . . .
C02H C 0.8704(4) 0.0265(5) 0.7314(3) 0.085(2) Uani 1 1 d . . . . .
C02I C 0.7846(5) 0.8250(6) 0.4583(4) 0.099(3) Uani 1 1 d . . . . .
H02I H 0.753726 0.849442 0.433721 0.119 Uiso 1 1 calc R U . . .
C02J C 0.0237(4) 0.8746(6) 0.3981(4) 0.093(2) Uani 1 1 d . . . . .
H02J H 0.016795 0.925475 0.417184 0.112 Uiso 1 1 calc R U . . .
C02K C 0.9724(5) -0.0044(7) 0.7755(4) 0.103(3) Uani 1 1 d . . . . .
H02B H 0.991922 0.037106 0.753327 0.154 Uiso 1 1 calc R U . . .
H02E H 1.000562 -0.053133 0.782941 0.154 Uiso 1 1 calc R U . . .
H02H H 0.963999 0.023145 0.808702 0.154 Uiso 1 1 calc R U . . .
C02L C 0.8472(5) 0.8361(7) 0.4523(5) 0.106(3) Uani 1 1 d . . . . .
H02L H 0.859883 0.870190 0.424336 0.127 Uiso 1 1 calc R U . . .
C02M C 0.4040(6) 1.1925(8) 0.9563(4) 0.122(4) Uani 1 1 d . . . . .
H02K H 0.368065 1.202011 0.930350 0.183 Uiso 1 1 calc R U . . .
H02M H 0.411322 1.243980 0.977982 0.183 Uiso 1 1 calc R U . . .
H02N H 0.395406 1.143794 0.978752 0.183 Uiso 1 1 calc R U . . .
C02N C 0.5550(7) 1.0693(9) 1.0207(5) 0.127(4) Uani 1 1 d . . . . .
C02O C 0.8741(4) 0.7523(7) 0.5293(5) 0.111(3) Uani 1 1 d . . . . .
H02O H 0.905159 0.729792 0.554461 0.134 Uiso 1 1 calc R U . . .
C02P C 0.2448(4) 0.7402(7) 0.6443(5) 0.106(3) Uani 1 1 d . . . . .
H02P H 0.233888 0.788530 0.622689 0.127 Uiso 1 1 calc R U . . .
C02Q C 0.4032(4) 0.3131(7) 0.7269(4) 0.101(3) Uani 1 1 d . . . . .
H02Q H 0.390021 0.360559 0.746432 0.121 Uiso 1 1 calc R U . . .
C02R C 0.2239(5) 0.7334(10) 0.6934(5) 0.124(4) Uani 1 1 d . . . . .
H02R H 0.201412 0.779526 0.707031 0.148 Uiso 1 1 calc R U . . .
C02S C 0.8184(5) -0.0032(6) 0.7017(5) 0.104(3) Uani 1 1 d . . . . .
H02S H 0.813655 -0.062907 0.695070 0.125 Uiso 1 1 calc R U . . .
C02T C 0.4327(5) 0.1659(8) 0.7208(6) 0.120(4) Uani 1 1 d . . . . .
H02T H 0.438327 0.111141 0.736841 0.144 Uiso 1 1 calc R U . . .
C02U C 0.8909(4) 0.7976(7) 0.4872(5) 0.108(3) Uani 1 1 d . . . . .
H02U H 0.933905 0.802659 0.481841 0.130 Uiso 1 1 calc R U . . .
C02V C 0.5230(6) 1.1172(8) 1.0591(4) 0.124(4) Uani 1 1 d . . . . .
H02Z H 0.509255 1.172596 1.044102 0.187 Uiso 1 1 calc R U . . .
H H 0.551630 1.126616 1.090767 0.187 Uiso 1 1 calc R U . . .
HA H 0.486619 1.084580 1.068373 0.187 Uiso 1 1 calc R U . . .
C02W C 0.4167(5) 0.2348(8) 0.7515(4) 0.111(3) Uani 1 1 d . . . . .
H02W H 0.415124 0.228567 0.788428 0.133 Uiso 1 1 calc R U . . .
C02X C -0.1105(5) 0.8837(8) 0.2993(5) 0.123(4) Uani 1 1 d . . . . .
H02V H -0.089585 0.880245 0.266859 0.185 Uiso 1 1 calc R U . . .
H02X H -0.144034 0.926347 0.295076 0.185 Uiso 1 1 calc R U . . .
H02Y H -0.128205 0.827568 0.306828 0.185 Uiso 1 1 calc R U . . .
C02Z C 0.2800(9) 0.8935(10) 0.9128(6) 0.165(7) Uani 1 1 d . . . . .
H02 H 0.258263 0.947001 0.902637 0.248 Uiso 1 1 calc R U . . .
HB H 0.318058 0.906503 0.935678 0.248 Uiso 1 1 calc R U . . .
HC H 0.252629 0.856865 0.931774 0.248 Uiso 1 1 calc R U . . .
C030 C 0.1666(7) 1.0240(11) 0.4394(7) 0.156(5) Uani 1 1 d . . . . .
H03A H 0.158765 1.007598 0.402263 0.233 Uiso 1 1 calc R U . . .
H03B H 0.163024 1.086394 0.442598 0.233 Uiso 1 1 calc R U . . .
H03C H 0.135794 0.996197 0.459749 0.233 Uiso 1 1 calc R U . . .
N031 N 0.3035(10) 0.8151(12) 0.8310(8) 0.218(9) Uani 1 1 d . . . . .
C032 C 0.2262(8) 0.9984(10) 0.4584(11) 0.194(9) Uani 1 1 d . . . . .
N033 N 0.2726(9) 0.9813(8) 0.4771(12) 0.293(15) Uani 1 1 d . . . . .
C035 C 0.5971(10) 0.2446(10) 0.7680(5) 0.159(6) Uani 1 1 d . . . . .
H03D H 0.552689 0.257021 0.772521 0.191 Uiso 1 1 calc R U . . .
H03E H 0.611706 0.287843 0.743604 0.191 Uiso 1 1 calc R U . . .
C036 C 0.2962(13) 0.8504(12) 0.8672(9) 0.199(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb01 Yb01 3.7273(6) 3_666 ?
Yb01 Yb02 3.7839(4) 3_666 ?
Yb01 O004 2.307(4) . ?
Yb01 O004 2.303(4) 3_666 ?
Yb01 O005 2.427(4) . ?
Yb01 O008 2.327(4) . ?
Yb01 O009 2.321(4) . ?
Yb01 O00A 2.277(5) . ?
Yb01 O00C 2.242(5) . ?
Yb01 N00E 2.496(5) . ?
Yb02 O004 2.283(4) . ?
Yb02 O005 2.319(5) . ?
Yb02 O006 2.285(4) . ?
Yb02 O007 2.264(4) . ?
Yb02 O008 2.325(4) . ?
Yb02 O009 2.327(4) 3_666 ?
Yb02 N00D 2.511(6) . ?
Yb02 N00H 2.475(5) . ?
Cl1 C035 1.718(15) . ?
O005 C01E 1.324(8) . ?
O006 C00L 1.269(8) . ?
O007 C01I 1.267(8) . ?
O008 C01D 1.333(8) . ?
O009 C01L 1.351(8) . ?
O00A C01P 1.250(8) . ?
Cl C035 1.766(15) . ?
O00C C01M 1.243(8) . ?
N00D C00S 1.364(9) . ?
N00D C018 1.328(8) . ?
N00E C00P 1.332(8) . ?
N00E C00X 1.359(8) . ?
N00F C014 1.394(8) . ?
N00F C01J 1.249(9) . ?
N00G C00T 1.422(9) . ?
N00G C01N 1.247(9) . ?
N00H C01Y 1.323(9) . ?
N00H C01Z 1.382(8) . ?
O00I C025 1.351(10) . ?
O00I C02M 1.437(12) . ?
N00J C00Z 1.429(9) . ?
N00J C016 1.274(11) . ?
O00K C02H 1.387(9) . ?
O00K C02K 1.429(12) . ?
C00L C00M 1.495(9) . ?
C00L C011 1.395(10) . ?
C00M C00U 1.388(9) . ?
C00M C01A 1.416(10) . ?
C00N C01J 1.475(10) . ?
C00N C020 1.343(11) . ?
C00N C02D 1.381(11) . ?
C00O C00S 1.420(10) . ?
C00O C00W 1.432(11) . ?
C00O C00Z 1.411(11) . ?
C00P H00P 0.9500 . ?
C00P C010 1.385(9) . ?
C00Q C01F 1.398(10) . ?
C00Q C01N 1.470(10) . ?
C00Q C01V 1.417(11) . ?
O00R C02E 1.365(10) . ?
O00R C02X 1.443(12) . ?
C00S C01E 1.429(10) . ?
C00T C00Y 1.422(9) . ?
C00T C01H 1.369(10) . ?
C00U H00U 0.9500 . ?
C00U C019 1.377(10) . ?
C00V C016 1.476(11) . ?
C00V C01S 1.366(13) . ?
C00V C01W 1.366(13) . ?
C00W H00W 0.9500 . ?
C00W C01B 1.347(12) . ?
C00X C00Y 1.410(9) . ?
C00X C01L 1.431(9) . ?
C00Y C01G 1.413(9) . ?
C00Z C01Q 1.359(11) . ?
C010 H010 0.9500 . ?
C010 C01G 1.378(10) . ?
C011 H011 0.9500 . ?
C011 C01I 1.412(10) . ?
C012 H012 0.9500 . ?
C012 C017 1.405(9) . ?
C012 C01D 1.389(9) . ?
C013 H013 0.9500 . ?
C013 C015 1.378(11) . ?
C013 C01A 1.370(10) . ?
C014 C017 1.389(10) . ?
C014 C01C 1.404(10) . ?
C015 H015 0.9500 . ?
C015 C019 1.366(11) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01B 1.381(11) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C C01U 1.421(9) . ?
C01C C01Z 1.438(9) . ?
C01D C01Z 1.411(9) . ?
C01E C01K 1.379(10) . ?
C01F H01F 0.9500 . ?
C01F C01X 1.392(11) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01T 1.407(10) . ?
C01I C026 1.517(11) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01Q 1.407(11) . ?
C01L C01T 1.369(9) . ?
C01M C01R 1.517(11) . ?
C01M C022 1.389(12) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01U 1.367(10) . ?
C01O C01Y 1.404(10) . ?
C01P C022 1.397(12) . ?
C01P C027 1.499(11) . ?
C01Q H01Q 0.9500 . ?
C01R C023 1.372(13) . ?
C01R C02G 1.385(11) . ?
C01S H01S 0.9500 . ?
C01S C02C 1.424(13) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02J 1.352(11) . ?
C01W H01W 0.9500 . ?
C01W C024 1.409(12) . ?
C01X H01X 0.9500 . ?
C01X C02E 1.378(12) . ?
C01Y H01Y 0.9500 . ?
C020 H020 0.9500 . ?
C020 C028 1.395(10) . ?
C021 H021 0.9500 . ?
C021 C026 1.367(12) . ?
C021 C02O 1.391(12) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C02P 1.404(12) . ?
C024 H024 0.9500 . ?
C024 C025 1.395(14) . ?
C025 C02C 1.328(15) . ?
C026 C02I 1.394(12) . ?
C027 C029 1.305(13) . ?
C027 C02Q 1.397(13) . ?
C028 H028 0.9500 . ?
C028 C02H 1.389(12) . ?
C029 H029 0.9500 . ?
C029 C02A 1.411(14) . ?
C02A H02A 0.9500 . ?
C02A C02T 1.288(16) . ?
N02B C02N 1.125(14) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02S 1.375(12) . ?
C02E C02J 1.403(12) . ?
C02F H02F 0.9500 . ?
C02F C02G 1.385(15) . ?
C02F C02R 1.354(18) . ?
C02G H02G 0.9500 . ?
C02H C02S 1.372(13) . ?
C02I H02I 0.9500 . ?
C02I C02L 1.379(13) . ?
C02J H02J 0.9500 . ?
C02K H02B 0.9800 . ?
C02K H02E 0.9800 . ?
C02K H02H 0.9800 . ?
C02L H02L 0.9500 . ?
C02L C02U 1.371(15) . ?
C02M H02K 0.9800 . ?
C02M H02M 0.9800 . ?
C02M H02N 0.9800 . ?
C02N C02V 1.455(15) . ?
C02O H02O 0.9500 . ?
C02O C02U 1.363(16) . ?
C02P H02P 0.9500 . ?
C02P C02R 1.374(16) . ?
C02Q H02Q 0.9500 . ?
C02Q C02W 1.391(14) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C02W 1.393(17) . ?
C02U H02U 0.9500 . ?
C02V H02Z 0.9800 . ?
C02V H 0.9800 . ?
C02V HA 0.9800 . ?
C02W H02W 0.9500 . ?
C02X H02V 0.9800 . ?
C02X H02X 0.9800 . ?
C02X H02Y 0.9800 . ?
C02Z H02 0.9800 . ?
C02Z HB 0.9800 . ?
C02Z HC 0.9800 . ?
C02Z C036 1.42(2) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C030 C032 1.39(2) . ?
N031 C036 1.10(2) . ?
C032 N033 1.098(19) . ?
C035 H03D 0.9900 . ?
C035 H03E 0.9900 . ?

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
Yb01 Yb01 Yb02 55.414(9) 3_666 3_666 ?
O004 Yb01 Yb01 36.01(10) . 3_666 ?
O004 Yb01 Yb01 36.09(10) 3_666 3_666 ?
O004 Yb01 Yb02 84.73(10) . 3_666 ?
O004 Yb01 Yb02 34.24(10) 3_666 3_666 ?
O004 Yb01 O004 72.10(16) 3_666 . ?
O004 Yb01 O005 133.26(15) 3_666 . ?
O004 Yb01 O005 70.49(15) . . ?
O004 Yb01 O008 71.46(15) . . ?
O004 Yb01 O008 77.06(15) 3_666 . ?
O004 Yb01 O009 102.68(15) . . ?
O004 Yb01 O009 69.70(15) 3_666 . ?
O004 Yb01 N00E 119.13(16) 3_666 . ?
O004 Yb01 N00E 76.90(16) . . ?
O005 Yb01 Yb01 102.51(11) . 3_666 ?
O005 Yb01 Yb02 154.90(11) . 3_666 ?
O005 Yb01 N00E 77.93(17) . . ?
O008 Yb01 Yb01 70.42(11) . 3_666 ?
O008 Yb01 Yb02 111.28(11) . 3_666 ?
O008 Yb01 O005 65.21(15) . . ?
O008 Yb01 N00E 137.44(16) . . ?
O009 Yb01 Yb01 85.50(11) . 3_666 ?
O009 Yb01 Yb02 35.57(10) . 3_666 ?
O009 Yb01 O005 145.81(15) . . ?
O009 Yb01 O008 146.27(15) . . ?
O009 Yb01 N00E 67.94(16) . . ?
O00A Yb01 Yb01 113.83(12) . 3_666 ?
O00A Yb01 Yb02 83.79(12) . 3_666 ?
O00A Yb01 O004 145.37(16) . . ?
O00A Yb01 O004 80.19(16) . 3_666 ?
O00A Yb01 O005 118.94(16) . . ?
O00A Yb01 O008 82.58(16) . . ?
O00A Yb01 O009 86.22(16) . . ?
O00A Yb01 N00E 136.22(18) . . ?
O00C Yb01 Yb01 167.44(14) . 3_666 ?
O00C Yb01 Yb02 116.62(12) . 3_666 ?
O00C Yb01 O004 141.25(16) . . ?
O00C Yb01 O004 142.99(15) . 3_666 ?
O00C Yb01 O005 82.64(16) . . ?
O00C Yb01 O008 121.96(17) . . ?
O00C Yb01 O009 83.99(17) . . ?
O00C Yb01 O00A 72.31(18) . . ?
O00C Yb01 N00E 70.40(19) . . ?
N00E Yb01 Yb01 99.23(13) . 3_666 ?
N00E Yb01 Yb02 92.99(13) . 3_666 ?
O004 Yb02 Yb01 34.58(10) . 3_666 ?
O004 Yb02 O005 72.88(15) . . ?
O004 Yb02 O006 74.50(15) . . ?
O004 Yb02 O008 71.91(15) . . ?
O004 Yb02 O009 69.92(15) . 3_666 ?
O004 Yb02 N00D 134.15(16) . . ?
O004 Yb02 N00H 134.63(16) . . ?
O005 Yb02 Yb01 103.21(11) . 3_666 ?
O005 Yb02 O008 67.00(16) . . ?
O005 Yb02 O009 134.91(15) . 3_666 ?
O005 Yb02 N00D 66.95(17) . . ?
O005 Yb02 N00H 106.78(18) . . ?
O006 Yb02 Yb01 94.71(11) . 3_666 ?
O006 Yb02 O005 81.98(16) . . ?
O006 Yb02 O008 139.46(15) . . ?
O006 Yb02 O009 110.94(16) . 3_666 ?
O006 Yb02 N00D 78.82(17) . . ?
O006 Yb02 N00H 150.74(17) . . ?
O007 Yb02 Yb01 109.09(13) . 3_666 ?
O007 Yb02 O004 127.72(16) . . ?
O007 Yb02 O005 141.56(16) . . ?
O007 Yb02 O006 75.23(16) . . ?
O007 Yb02 O008 144.66(15) . . ?
O007 Yb02 O009 82.71(16) . 3_666 ?
O007 Yb02 N00D 78.41(19) . . ?
O007 Yb02 N00H 81.55(17) . . ?
O008 Yb02 Yb01 69.26(11) . 3_666 ?
O008 Yb02 O009 77.82(16) . 3_666 ?
O008 Yb02 N00D 109.78(17) . . ?
O008 Yb02 N00H 67.11(16) . . ?
O009 Yb02 Yb01 35.46(10) 3_666 3_666 ?
O009 Yb02 N00D 155.74(17) 3_666 . ?
O009 Yb02 N00H 83.01(17) 3_666 . ?
N00D Yb02 Yb01 168.72(13) . 3_666 ?
N00H Yb02 Yb01 109.71(13) . 3_666 ?
N00H Yb02 N00D 79.29(18) . . ?
Yb01 O004 Yb01 107.90(16) 3_666 . ?
Yb02 O004 Yb01 111.18(16) . 3_666 ?
Yb02 O004 Yb01 99.08(16) . . ?
Yb02 O005 Yb01 94.74(16) . . ?
C01E O005 Yb01 141.1(4) . . ?
C01E O005 Yb02 122.7(4) . . ?
C00L O006 Yb02 134.8(4) . . ?
C01I O007 Yb02 135.6(4) . . ?
Yb02 O008 Yb01 97.31(16) . . ?
C01D O008 Yb01 142.7(4) . . ?
C01D O008 Yb02 118.9(4) . . ?
Yb01 O009 Yb02 108.97(16) . 3_666 ?
C01L O009 Yb01 117.4(4) . . ?
C01L O009 Yb02 127.5(4) . 3_666 ?
C01P O00A Yb01 136.5(5) . . ?
C01M O00C Yb01 140.5(5) . . ?
C00S N00D Yb02 115.4(4) . . ?
C018 N00D Yb02 128.8(5) . . ?
C018 N00D C00S 115.7(6) . . ?
C00P N00E Yb01 126.7(4) . . ?
C00P N00E C00X 118.9(6) . . ?
C00X N00E Yb01 112.4(4) . . ?
C01J N00F C014 121.8(6) . . ?
C01N N00G C00T 118.8(6) . . ?
C01Y N00H Yb02 128.4(5) . . ?
C01Y N00H C01Z 117.3(6) . . ?
C01Z N00H Yb02 112.4(4) . . ?
C025 O00I C02M 115.3(9) . . ?
C016 N00J C00Z 121.1(7) . . ?
C02H O00K C02K 118.4(7) . . ?
O006 C00L C00M 117.0(6) . . ?
O006 C00L C011 124.5(6) . . ?
C011 C00L C00M 118.4(6) . . ?
C00U C00M C00L 123.8(6) . . ?
C00U C00M C01A 117.3(6) . . ?
C01A C00M C00L 118.9(6) . . ?
C020 C00N C01J 121.8(7) . . ?
C020 C00N C02D 118.9(7) . . ?
C02D C00N C01J 119.4(7) . . ?
C00S C00O C00W 115.4(7) . . ?
C00Z C00O C00S 120.4(7) . . ?
C00Z C00O C00W 124.1(7) . . ?
N00E C00P H00P 118.6 . . ?
N00E C00P C010 122.8(6) . . ?
C010 C00P H00P 118.6 . . ?
C01F C00Q C01N 120.8(7) . . ?
C01F C00Q C01V 118.3(7) . . ?
C01V C00Q C01N 120.9(6) . . ?
C02E O00R C02X 116.0(8) . . ?
N00D C00S C00O 123.8(6) . . ?
N00D C00S C01E 116.4(6) . . ?
C00O C00S C01E 119.8(7) . . ?
C00Y C00T N00G 117.3(6) . . ?
C01H C00T N00G 123.3(6) . . ?
C01H C00T C00Y 119.3(6) . . ?
C00M C00U H00U 119.5 . . ?
C019 C00U C00M 121.1(7) . . ?
C019 C00U H00U 119.5 . . ?
C01S C00V C016 119.8(9) . . ?
C01S C00V C01W 119.1(8) . . ?
C01W C00V C016 121.1(8) . . ?
C00O C00W H00W 119.6 . . ?
C01B C00W C00O 120.8(7) . . ?
C01B C00W H00W 119.6 . . ?
N00E C00X C00Y 121.6(6) . . ?
N00E C00X C01L 117.6(6) . . ?
C00Y C00X C01L 120.8(6) . . ?
C00X C00Y C00T 119.0(6) . . ?
C00X C00Y C01G 118.4(6) . . ?
C01G C00Y C00T 122.7(6) . . ?
C00O C00Z N00J 115.5(7) . . ?
C01Q C00Z N00J 126.0(8) . . ?
C01Q C00Z C00O 118.6(7) . . ?
C00P C010 H010 120.1 . . ?
C01G C010 C00P 119.9(6) . . ?
C01G C010 H010 120.1 . . ?
C00L C011 H011 118.0 . . ?
C00L C011 C01I 124.0(6) . . ?
C01I C011 H011 118.0 . . ?
C017 C012 H012 120.0 . . ?
C01D C012 H012 120.0 . . ?
C01D C012 C017 120.0(6) . . ?
C015 C013 H013 119.1 . . ?
C01A C013 H013 119.1 . . ?
C01A C013 C015 121.7(7) . . ?
N00F C014 C01C 117.4(6) . . ?
C017 C014 N00F 124.7(6) . . ?
C017 C014 C01C 117.9(6) . . ?
C013 C015 H015 120.8 . . ?
C019 C015 C013 118.5(7) . . ?
C019 C015 H015 120.8 . . ?
N00J C016 C00V 120.9(8) . . ?
N00J C016 H016 119.6 . . ?
C00V C016 H016 119.6 . . ?
C012 C017 H017 118.5 . . ?
C014 C017 C012 122.9(6) . . ?
C014 C017 H017 118.5 . . ?
N00D C018 H018 117.0 . . ?
N00D C018 C01B 126.0(8) . . ?
C01B C018 H018 117.0 . . ?
C00U C019 H019 119.3 . . ?
C015 C019 C00U 121.3(7) . . ?
C015 C019 H019 119.3 . . ?
C00M C01A H01A 120.0 . . ?
C013 C01A C00M 120.0(7) . . ?
C013 C01A H01A 120.0 . . ?
C00W C01B C018 118.1(7) . . ?
C00W C01B H01B 120.9 . . ?
C018 C01B H01B 120.9 . . ?
C014 C01C C01U 123.6(6) . . ?
C014 C01C C01Z 119.6(6) . . ?
C01U C01C C01Z 116.8(6) . . ?
O008 C01D C012 124.0(6) . . ?
O008 C01D C01Z 117.4(6) . . ?
C012 C01D C01Z 118.6(6) . . ?
O005 C01E C00S 118.6(6) . . ?
O005 C01E C01K 123.7(6) . . ?
C01K C01E C00S 117.7(6) . . ?
C00Q C01F H01F 119.4 . . ?
C01X C01F C00Q 121.1(8) . . ?
C01X C01F H01F 119.4 . . ?
C00Y C01G H01G 120.8 . . ?
C010 C01G C00Y 118.4(6) . . ?
C010 C01G H01G 120.8 . . ?
C00T C01H H01H 119.4 . . ?
C00T C01H C01T 121.3(6) . . ?
C01T C01H H01H 119.4 . . ?
O007 C01I C011 124.4(7) . . ?
O007 C01I C026 117.6(6) . . ?
C011 C01I C026 118.0(7) . . ?
N00F C01J C00N 123.2(7) . . ?
N00F C01J H01J 118.4 . . ?
C00N C01J H01J 118.4 . . ?
C01E C01K H01K 119.3 . . ?
C01E C01K C01Q 121.4(7) . . ?
C01Q C01K H01K 119.3 . . ?
O009 C01L C00X 117.9(5) . . ?
O009 C01L C01T 124.1(6) . . ?
C01T C01L C00X 118.0(6) . . ?
O00C C01M C01R 114.3(7) . . ?
O00C C01M C022 123.2(7) . . ?
C022 C01M C01R 122.6(7) . . ?
N00G C01N C00Q 122.6(7) . . ?
N00G C01N H01N 118.7 . . ?
C00Q C01N H01N 118.7 . . ?
C01U C01O H01O 120.8 . . ?
C01U C01O C01Y 118.5(6) . . ?
C01Y C01O H01O 120.8 . . ?
O00A C01P C022 125.7(7) . . ?
O00A C01P C027 115.9(7) . . ?
C022 C01P C027 118.3(7) . . ?
C00Z C01Q C01K 121.9(7) . . ?
C00Z C01Q H01Q 119.0 . . ?
C01K C01Q H01Q 119.0 . . ?
C023 C01R C01M 118.6(7) . . ?
C023 C01R C02G 118.6(9) . . ?
C02G C01R C01M 122.6(8) . . ?
C00V C01S H01S 119.7 . . ?
C00V C01S C02C 120.5(10) . . ?
C02C C01S H01S 119.7 . . ?
C01H C01T H01T 119.3 . . ?
C01L C01T C01H 121.4(7) . . ?
C01L C01T H01T 119.3 . . ?
C01C C01U H01U 119.8 . . ?
C01O C01U C01C 120.3(6) . . ?
C01O C01U H01U 119.8 . . ?
C00Q C01V H01V 119.8 . . ?
C02J C01V C00Q 120.4(7) . . ?
C02J C01V H01V 119.8 . . ?
C00V C01W H01W 119.9 . . ?
C00V C01W C024 120.2(9) . . ?
C024 C01W H01W 119.9 . . ?
C01F C01X H01X 120.4 . . ?
C02E C01X C01F 119.1(7) . . ?
C02E C01X H01X 120.4 . . ?
N00H C01Y C01O 124.9(6) . . ?
N00H C01Y H01Y 117.6 . . ?
C01O C01Y H01Y 117.6 . . ?
N00H C01Z C01C 122.1(6) . . ?
N00H C01Z C01D 117.2(6) . . ?
C01D C01Z C01C 120.7(6) . . ?
C00N C020 H020 118.4 . . ?
C00N C020 C028 123.2(8) . . ?
C028 C020 H020 118.4 . . ?
C026 C021 H021 120.4 . . ?
C026 C021 C02O 119.2(9) . . ?
C02O C021 H021 120.4 . . ?
C01M C022 C01P 121.7(7) . . ?
C01M C022 H022 119.1 . . ?
C01P C022 H022 119.1 . . ?
C01R C023 H023 119.7 . . ?
C01R C023 C02P 120.5(9) . . ?
C02P C023 H023 119.7 . . ?
C01W C024 H024 120.0 . . ?
C025 C024 C01W 120.1(10) . . ?
C025 C024 H024 120.0 . . ?
O00I C025 C024 114.4(10) . . ?
C02C C025 O00I 126.2(10) . . ?
C02C C025 C024 119.4(8) . . ?
C021 C026 C01I 117.3(7) . . ?
C021 C026 C02I 120.8(8) . . ?
C02I C026 C01I 121.9(8) . . ?
C029 C027 C01P 119.7(8) . . ?
C029 C027 C02Q 118.5(9) . . ?
C02Q C027 C01P 121.7(9) . . ?
C020 C028 H028 121.7 . . ?
C02H C028 C020 116.7(8) . . ?
C02H C028 H028 121.7 . . ?
C027 C029 H029 118.1 . . ?
C027 C029 C02A 123.9(10) . . ?
C02A C029 H029 118.1 . . ?
C029 C02A H02A 121.3 . . ?
C02T C02A C029 117.3(11) . . ?
C02T C02A H02A 121.3 . . ?
C01S C02C H02C 119.7 . . ?
C025 C02C C01S 120.6(10) . . ?
C025 C02C H02C 119.7 . . ?
C00N C02D H02D 120.0 . . ?
C02S C02D C00N 120.1(8) . . ?
C02S C02D H02D 120.0 . . ?
O00R C02E C01X 124.0(8) . . ?
O00R C02E C02J 115.7(8) . . ?
C01X C02E C02J 120.3(8) . . ?
C02G C02F H02F 119.9 . . ?
C02R C02F H02F 119.9 . . ?
C02R C02F C02G 120.3(10) . . ?
C01R C02G H02G 119.7 . . ?
C02F C02G C01R 120.6(10) . . ?
C02F C02G H02G 119.7 . . ?
O00K C02H C028 122.4(8) . . ?
C02S C02H O00K 116.8(8) . . ?
C02S C02H C028 120.7(7) . . ?
C026 C02I H02I 120.3 . . ?
C02L C02I C026 119.3(10) . . ?
C02L C02I H02I 120.3 . . ?
C01V C02J C02E 120.7(9) . . ?
C01V C02J H02J 119.7 . . ?
C02E C02J H02J 119.7 . . ?
O00K C02K H02B 109.5 . . ?
O00K C02K H02E 109.5 . . ?
O00K C02K H02H 109.5 . . ?
H02B C02K H02E 109.5 . . ?
H02B C02K H02H 109.5 . . ?
H02E C02K H02H 109.5 . . ?
C02I C02L H02L 120.3 . . ?
C02U C02L C02I 119.3(10) . . ?
C02U C02L H02L 120.3 . . ?
O00I C02M H02K 109.5 . . ?
O00I C02M H02M 109.5 . . ?
O00I C02M H02N 109.5 . . ?
H02K C02M H02M 109.5 . . ?
H02K C02M H02N 109.5 . . ?
H02M C02M H02N 109.5 . . ?
N02B C02N C02V 178.2(19) . . ?
C021 C02O H02O 120.2 . . ?
C02U C02O C021 119.6(10) . . ?
C02U C02O H02O 120.2 . . ?
C023 C02P H02P 120.4 . . ?
C02R C02P C023 119.3(11) . . ?
C02R C02P H02P 120.4 . . ?
C027 C02Q H02Q 120.5 . . ?
C02W C02Q C027 119.0(11) . . ?
C02W C02Q H02Q 120.5 . . ?
C02F C02R C02P 120.4(11) . . ?
C02F C02R H02R 119.8 . . ?
C02P C02R H02R 119.8 . . ?
C02D C02S H02S 119.9 . . ?
C02H C02S C02D 120.2(9) . . ?
C02H C02S H02S 119.9 . . ?
C02A C02T H02T 118.6 . . ?
C02A C02T C02W 122.8(10) . . ?
C02W C02T H02T 118.6 . . ?
C02L C02U H02U 119.2 . . ?
C02O C02U C02L 121.5(9) . . ?
C02O C02U H02U 119.2 . . ?
C02N C02V H02Z 109.5 . . ?
C02N C02V H 109.5 . . ?
C02N C02V HA 109.5 . . ?
H02Z C02V H 109.5 . . ?
H02Z C02V HA 109.5 . . ?
H C02V HA 109.5 . . ?
C02Q C02W C02T 118.4(10) . . ?
C02Q C02W H02W 120.8 . . ?
C02T C02W H02W 120.8 . . ?
O00R C02X H02V 109.5 . . ?
O00R C02X H02X 109.5 . . ?
O00R C02X H02Y 109.5 . . ?
H02V C02X H02X 109.5 . . ?
H02V C02X H02Y 109.5 . . ?
H02X C02X H02Y 109.5 . . ?
H02 C02Z HB 109.5 . . ?
H02 C02Z HC 109.5 . . ?
HB C02Z HC 109.5 . . ?
C036 C02Z H02 109.5 . . ?
C036 C02Z HB 109.5 . . ?
C036 C02Z HC 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C032 C030 H03A 109.5 . . ?
C032 C030 H03B 109.5 . . ?
C032 C030 H03C 109.5 . . ?
N033 C032 C030 174(3) . . ?
Cl1 C035 Cl 113.2(9) . . ?
Cl1 C035 H03D 108.9 . . ?
Cl1 C035 H03E 108.9 . . ?
Cl C035 H03D 108.9 . . ?
Cl C035 H03E 108.9 . . ?
H03D C035 H03E 107.7 . . ?
N031 C036 C02Z 174(3) . . ?

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 O005 C01E C00S 160.5(5) . . . . ?
Yb01 O005 C01E C01K -22.2(11) . . . . ?
Yb01 O008 C01D C012 5.7(11) . . . . ?
Yb01 O008 C01D C01Z -173.2(5) . . . . ?
Yb01 O009 C01L C00X 25.1(8) . . . . ?
Yb01 O009 C01L C01T -155.3(6) . . . . ?
Yb01 O00A C01P C022 2.4(12) . . . . ?
Yb01 O00A C01P C027 -174.9(5) . . . . ?
Yb01 O00C C01M C01R -176.6(5) . . . . ?
Yb01 O00C C01M C022 3.9(12) . . . . ?
Yb01 N00E C00P C010 -162.6(5) . . . . ?
Yb01 N00E C00X C00Y 164.5(5) . . . . ?
Yb01 N00E C00X C01L -14.2(7) . . . . ?
Yb02 O005 C01E C00S -1.5(8) . . . . ?
Yb02 O005 C01E C01K 175.9(6) . . . . ?
Yb02 O006 C00L C00M -171.6(4) . . . . ?
Yb02 O006 C00L C011 12.3(11) . . . . ?
Yb02 O007 C01I C011 8.5(13) . . . . ?
Yb02 O007 C01I C026 -171.6(5) . . . . ?
Yb02 O008 C01D C012 -158.7(5) . . . . ?
Yb02 O008 C01D C01Z 22.4(7) . . . . ?
Yb02 O009 C01L C00X -124.0(5) 3_666 . . . ?
Yb02 O009 C01L C01T 55.7(9) 3_666 . . . ?
Yb02 N00D C00S C00O -179.7(5) . . . . ?
Yb02 N00D C00S C01E -1.2(7) . . . . ?
Yb02 N00D C018 C01B -179.0(6) . . . . ?
Yb02 N00H C01Y C01O -162.9(6) . . . . ?
Yb02 N00H C01Z C01C 161.9(5) . . . . ?
Yb02 N00H C01Z C01D -18.4(7) . . . . ?
O005 C01E C01K C01Q 178.5(7) . . . . ?
O006 C00L C00M C00U 159.2(7) . . . . ?
O006 C00L C00M C01A -21.5(10) . . . . ?
O006 C00L C011 C01I 0.7(13) . . . . ?
O007 C01I C026 C021 -24.5(12) . . . . ?
O007 C01I C026 C02I 153.6(8) . . . . ?
O008 C01D C01Z N00H -1.0(9) . . . . ?
O008 C01D C01Z C01C 178.7(6) . . . . ?
O009 C01L C01T C01H -173.6(7) . . . . ?
O00A C01P C022 C01M -1.4(13) . . . . ?
O00A C01P C027 C029 -32.0(11) . . . . ?
O00A C01P C027 C02Q 144.3(8) . . . . ?
O00C C01M C01R C023 14.3(10) . . . . ?
O00C C01M C01R C02G -159.9(7) . . . . ?
O00C C01M C022 C01P -1.4(13) . . . . ?
N00D C00S C01E O005 1.7(9) . . . . ?
N00D C00S C01E C01K -175.8(6) . . . . ?
N00D C018 C01B C00W 1.5(12) . . . . ?
N00E C00P C010 C01G 0.2(11) . . . . ?
N00E C00X C00Y C00T -179.6(6) . . . . ?
N00E C00X C00Y C01G 0.6(10) . . . . ?
N00E C00X C01L O009 -5.8(9) . . . . ?
N00E C00X C01L C01T 174.6(6) . . . . ?
N00F C014 C017 C012 178.3(7) . . . . ?
N00F C014 C01C C01U -2.9(10) . . . . ?
N00F C014 C01C C01Z 177.0(6) . . . . ?
N00G C00T C00Y C00X -178.9(6) . . . . ?
N00G C00T C00Y C01G 0.9(11) . . . . ?
N00G C00T C01H C01T -179.1(7) . . . . ?
O00I C025 C02C C01S -179.0(9) . . . . ?
N00J C00Z C01Q C01K -180.0(8) . . . . ?
O00K C02H C02S C02D -177.9(10) . . . . ?
C00L C00M C00U C019 -179.7(8) . . . . ?
C00L C00M C01A C013 179.9(7) . . . . ?
C00L C011 C01I O007 -10.8(14) . . . . ?
C00L C011 C01I C026 169.3(8) . . . . ?
C00M C00L C011 C01I -175.3(8) . . . . ?
C00M C00U C019 C015 -0.6(14) . . . . ?
C00N C020 C028 C02H -1.8(13) . . . . ?
C00N C02D C02S C02H -2.2(17) . . . . ?
C00O C00S C01E O005 -179.6(6) . . . . ?
C00O C00S C01E C01K 2.9(10) . . . . ?
C00O C00W C01B C018 -2.8(11) . . . . ?
C00O C00Z C01Q C01K -0.7(12) . . . . ?
C00P N00E C00X C00Y -0.6(10) . . . . ?
C00P N00E C00X C01L -179.3(6) . . . . ?
C00P C010 C01G C00Y -0.2(11) . . . . ?
C00Q C01F C01X C02E 0.3(13) . . . . ?
C00Q C01V C02J C02E 0.4(14) . . . . ?
O00R C02E C02J C01V 179.4(9) . . . . ?
C00S N00D C018 C01B -0.9(11) . . . . ?
C00S C00O C00W C01B 3.6(10) . . . . ?
C00S C00O C00Z N00J 178.9(6) . . . . ?
C00S C00O C00Z C01Q -0.5(10) . . . . ?
C00S C01E C01K C01Q -4.1(11) . . . . ?
C00T N00G C01N C00Q 176.6(6) . . . . ?
C00T C00Y C01G C010 180.0(7) . . . . ?
C00T C01H C01T C01L -2.9(12) . . . . ?
C00U C00M C01A C013 -0.8(12) . . . . ?
C00V C01S C02C C025 0.5(15) . . . . ?
C00V C01W C024 C025 0.8(13) . . . . ?
C00W C00O C00S N00D -3.2(9) . . . . ?
C00W C00O C00S C01E 178.3(6) . . . . ?
C00W C00O C00Z N00J 0.1(10) . . . . ?
C00W C00O C00Z C01Q -179.3(7) . . . . ?
C00X N00E C00P C010 0.2(10) . . . . ?
C00X C00Y C01G C010 -0.2(10) . . . . ?
C00X C01L C01T C01H 6.1(11) . . . . ?
C00Y C00T C01H C01T -2.4(12) . . . . ?
C00Y C00X C01L O009 175.5(6) . . . . ?
C00Y C00X C01L C01T -4.2(10) . . . . ?
C00Z N00J C016 C00V 177.1(7) . . . . ?
C00Z C00O C00S N00D 177.9(6) . . . . ?
C00Z C00O C00S C01E -0.6(10) . . . . ?
C00Z C00O C00W C01B -177.5(7) . . . . ?
C011 C00L C00M C00U -24.5(11) . . . . ?
C011 C00L C00M C01A 154.8(8) . . . . ?
C011 C01I C026 C021 155.4(8) . . . . ?
C011 C01I C026 C02I -26.5(12) . . . . ?
C012 C01D C01Z N00H 180.0(6) . . . . ?
C012 C01D C01Z C01C -0.3(10) . . . . ?
C013 C015 C019 C00U 0.0(14) . . . . ?
C014 N00F C01J C00N 179.1(7) . . . . ?
C014 C01C C01U C01O 178.3(7) . . . . ?
C014 C01C C01Z N00H -175.6(6) . . . . ?
C014 C01C C01Z C01D 4.7(10) . . . . ?
C015 C013 C01A C00M 0.2(13) . . . . ?
C016 N00J C00Z C00O -179.2(7) . . . . ?
C016 N00J C00Z C01Q 0.1(12) . . . . ?
C016 C00V C01S C02C -178.4(8) . . . . ?
C016 C00V C01W C024 177.7(8) . . . . ?
C017 C012 C01D O008 176.8(6) . . . . ?
C017 C012 C01D C01Z -4.2(10) . . . . ?
C017 C014 C01C C01U 175.6(7) . . . . ?
C017 C014 C01C C01Z -4.4(10) . . . . ?
C018 N00D C00S C00O 1.9(9) . . . . ?
C018 N00D C00S C01E -179.6(6) . . . . ?
C01A C00M C00U C019 1.0(12) . . . . ?
C01A C013 C015 C019 0.2(14) . . . . ?
C01C C014 C017 C012 -0.1(11) . . . . ?
C01D C012 C017 C014 4.6(11) . . . . ?
C01E C01K C01Q C00Z 3.1(13) . . . . ?
C01F C00Q C01N N00G 178.4(8) . . . . ?
C01F C00Q C01V C02J 1.0(12) . . . . ?
C01F C01X C02E O00R -179.8(9) . . . . ?
C01F C01X C02E C02J 1.2(14) . . . . ?
C01H C00T C00Y C00X 4.2(11) . . . . ?
C01H C00T C00Y C01G -176.0(7) . . . . ?
C01I C026 C02I C02L 179.4(9) . . . . ?
C01J N00F C014 C017 31.0(11) . . . . ?
C01J N00F C014 C01C -150.5(7) . . . . ?
C01J C00N C020 C028 -176.1(8) . . . . ?
C01J C00N C02D C02S 178.1(9) . . . . ?
C01L C00X C00Y C00T -0.9(10) . . . . ?
C01L C00X C00Y C01G 179.3(7) . . . . ?
C01M C01R C023 C02P -170.9(7) . . . . ?
C01M C01R C02G C02F 170.8(8) . . . . ?
C01N N00G C00T C00Y 143.0(7) . . . . ?
C01N N00G C00T C01H -40.2(11) . . . . ?
C01N C00Q C01F C01X 177.8(8) . . . . ?
C01N C00Q C01V C02J -178.1(8) . . . . ?
C01P C027 C029 C02A 177.0(9) . . . . ?
C01P C027 C02Q C02W -175.9(8) . . . . ?
C01R C01M C022 C01P 179.1(7) . . . . ?
C01R C023 C02P C02R 0.8(15) . . . . ?
C01S C00V C016 N00J 174.2(8) . . . . ?
C01S C00V C01W C024 0.1(13) . . . . ?
C01U C01C C01Z N00H 4.3(10) . . . . ?
C01U C01C C01Z C01D -175.4(6) . . . . ?
C01U C01O C01Y N00H 3.1(13) . . . . ?
C01V C00Q C01F C01X -1.3(12) . . . . ?
C01V C00Q C01N N00G -2.5(11) . . . . ?
C01W C00V C016 N00J -3.4(12) . . . . ?
C01W C00V C01S C02C -0.7(14) . . . . ?
C01W C024 C025 O00I 178.5(8) . . . . ?
C01W C024 C025 C02C -1.1(14) . . . . ?
C01X C02E C02J C01V -1.5(15) . . . . ?
C01Y N00H C01Z C01C -3.4(10) . . . . ?
C01Y N00H C01Z C01D 176.3(6) . . . . ?
C01Y C01O C01U C01C -1.9(12) . . . . ?
C01Z N00H C01Y C01O -0.4(11) . . . . ?
C01Z C01C C01U C01O -1.6(11) . . . . ?
C020 C00N C01J N00F -8.6(13) . . . . ?
C020 C00N C02D C02S -1.9(15) . . . . ?
C020 C028 C02H O00K 179.9(8) . . . . ?
C020 C028 C02H C02S -2.5(14) . . . . ?
C021 C026 C02I C02L -2.6(15) . . . . ?
C021 C02O C02U C02L 4.9(18) . . . . ?
C022 C01M C01R C023 -166.1(8) . . . . ?
C022 C01M C01R C02G 19.7(11) . . . . ?
C022 C01P C027 C029 150.5(9) . . . . ?
C022 C01P C027 C02Q -33.2(11) . . . . ?
C023 C01R C02G C02F -3.4(13) . . . . ?
C023 C02P C02R C02F -5.4(18) . . . . ?
C024 C025 C02C C01S 0.4(15) . . . . ?
C026 C021 C02O C02U -4.9(16) . . . . ?
C026 C02I C02L C02U 2.4(16) . . . . ?
C027 C01P C022 C01M 175.8(8) . . . . ?
C027 C029 C02A C02T 1.5(17) . . . . ?
C027 C02Q C02W C02T -3.3(15) . . . . ?
C028 C02H C02S C02D 4.4(16) . . . . ?
C029 C027 C02Q C02W 0.4(14) . . . . ?
C029 C02A C02T C02W -4.6(18) . . . . ?
C02A C02T C02W C02Q 5.6(18) . . . . ?
C02D C00N C01J N00F 171.3(9) . . . . ?
C02D C00N C020 C028 3.9(14) . . . . ?
C02G C01R C023 C02P 3.5(12) . . . . ?
C02G C02F C02R C02P 5.6(19) . . . . ?
C02I C02L C02U C02O -3.6(18) . . . . ?
C02K O00K C02H C028 -8.1(13) . . . . ?
C02K O00K C02H C02S 174.2(9) . . . . ?
C02M O00I C025 C024 -172.2(9) . . . . ?
C02M O00I C025 C02C 7.2(14) . . . . ?
C02O C021 C026 C01I -178.1(9) . . . . ?
C02O C021 C026 C02I 3.8(14) . . . . ?
C02Q C027 C029 C02A 0.6(15) . . . . ?
C02R C02F C02G C01R -1.1(17) . . . . ?
C02X O00R C02E C01X 4.8(14) . . . . ?
C02X O00R C02E C02J -176.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 547.0 65.8 ?
2 0.500 0.500 1.000 547.0 65.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
