# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_eb2004
_database_code_depnum_ccdc_archive 'CCDC 2095001'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT420_eb2004              
;
PROBLEM: D-H Without Acceptor       O1S      --H1SB     .     Please Check 
RESPONSE: Disordered lattice solvent water molecules.
;
_vrf_PLAT410_eb2004              
;
PROBLEM: Short Intra H...H Contact  H1B      ..H11B     .       1.98 Ang.  
RESPONSE: Short contact in cyclic fragment.
;
_vrf_PLAT906_eb2004              
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.024 Check 
RESPONSE: ...
;
_vrf_PLAT971_eb2004              
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Yb1             2.33 eA-3  
RESPONSE: Residual density from atom with large atomic number.
;
_vrf_PLAT972_eb2004              
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Yb1            -1.66 eA-3  
RESPONSE: Residual density from atom with large atomic number.
;
_vrf_PLAT911_eb2004              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflections omitted due to high error/esd.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 F7 N7 O7 Yb, 4.2(H2 O), 0.4(H O)'
_chemical_formula_sum            'C35 H41.80 F7 N7 O11.60 Yb'
_chemical_formula_weight         1052.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0200(14)
_cell_length_b                   22.477(2)
_cell_length_c                   14.9599(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.294(2)
_cell_angle_gamma                90
_cell_volume                     4021.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1483 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.6054. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.711
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8768
_reflns_number_total             12433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.137
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12433
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All O(H,H,H,H,H) groups, All O(H,H,
  H,H,H,H) groups
2. Restrained distances
 O3SA-H3SA
 0.95 with sigma of 0.02
 O4SA-H4SC
 0.95 with sigma of 0.02
 O1S-H1SA
 0.95 with sigma of 0.02
 O2S-H2SA
 0.95 with sigma of 0.02
 O3SB-H3SD
 0.95 with sigma of 0.02
 O3SB-H3SC
 0.95 with sigma of 0.02
 H3SD-H3SC
 1.35 with sigma of 0.02
 O1S-H1SB
 0.95 with sigma of 0.02
 O4SB-H4SB
 1 with sigma of 0.02
 O5SA-H4SB
 1 with sigma of 0.02
 H3SB-O3SA
 0.95 with sigma of 0.02
 O2S-H2SB
 0.95 with sigma of 0.02
 O5SB-H5SB
 0.95 with sigma of 0.02
 O4SA-H4SD
 0.95 with sigma of 0.02
 O5SA-H5SA
 0.95 with sigma of 0.02
 O4SB-H4SA
 0.95 with sigma of 0.02
 H5SA-H4SB
 1.5 with sigma of 0.02
 H4SB-H4SA
 1.5 with sigma of 0.02
 H1SA-H1SB
 1.5 with sigma of 0.02
 H2SA-H2SB
 1.5 with sigma of 0.02
 H3SC-H3SD
 1.5 with sigma of 0.02
 H3SA-H3SB
 1.5 with sigma of 0.02
 O5SA-H4SB \\sim O4SB-H4SB
 with sigma of 0.02
 F2-C10 \\sim O1S-H1SA \\sim O1T-H1SA
 with sigma of 0.02
 O1T-H1SB \\sim O1S-H1SB
 with sigma of 0.02
3. Others
 Fixed Sof: O3SA(0.5) O2S(0.6) O1S(0.6) O4SA(0.6) O4SB(0.6) O5SB(0.4)
 O5SA(0.4) H3SA(0.5) H4SC(0.6) O3SB(0.5) H3SC(0.5) H2SA(0.6) H3SD(0.5) O1T(0.4)
 H3SB(0.5) H2SB(0.6) H5SB(0.4) H4SD(0.6) H5SA(0.4) H4SA(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B),
 C13(H13A,H13B), C1(H1A,H1B), C23(H23A,H23B), C34(H34A,H34B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C7(H7A), C17(H17), C26(H26), C5(H5), C33(H33), C27(H27),
 C30(H30), C15(H15)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.21528(2) 0.70187(2) 0.59818(2) 0.01848(4) Uani 1 1 d . . . . .
F1 F 0.21678(14) 0.65218(8) 0.71839(12) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.14308(18) 0.80045(10) 0.55387(16) 0.0268(5) Uani 1 1 d . . . . .
O1 O 0.32104(16) 0.75777(10) 0.52720(14) 0.0229(5) Uani 1 1 d . . . . .
F5 F -0.34692(19) 0.80224(11) 0.51959(18) 0.0519(7) Uani 1 1 d . . . . .
O2 O 0.30179(17) 0.77071(10) 0.72410(15) 0.0249(5) Uani 1 1 d . . . . .
F2 F 0.80189(17) 0.63185(12) 0.90838(15) 0.0509(6) Uani 1 1 d D . . . .
F4 F 0.81943(17) 0.72376(12) 0.88090(17) 0.0527(6) Uani 1 1 d . . . . .
F3 F 0.82046(17) 0.65815(14) 0.77798(17) 0.0639(8) Uani 1 1 d . . . . .
O3 O 0.4521(2) 0.82826(11) 0.79461(17) 0.0340(6) Uani 1 1 d . . . . .
O5 O 0.0741(2) 0.87490(11) 0.61311(19) 0.0381(6) Uani 1 1 d . . . . .
F7 F -0.2824(2) 0.79673(12) 0.67513(18) 0.0601(7) Uani 1 1 d . . . . .
F6 F -0.3586(2) 0.72080(13) 0.5887(2) 0.0663(8) Uani 1 1 d . . . . .
N6 N 0.3066(2) 0.82597(13) 0.40971(17) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.267716 0.835470 0.348459 0.028 Uiso 1 1 calc R . . . .
N3 N 0.0667(2) 0.61571(12) 0.53035(17) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.29526(19) 0.60686(12) 0.54517(17) 0.0228(6) Uani 1 1 d . . . . .
N7 N 0.5871(2) 0.90233(13) 0.70925(19) 0.0283(6) Uani 1 1 d . . . . .
H7 H 0.551882 0.883818 0.740679 0.034 Uiso 1 1 calc R . . . .
O6 O 0.7233(2) 0.92887(12) 0.85418(18) 0.0435(7) Uani 1 1 d . . . . .
N5 N 0.0223(2) 0.72175(12) 0.59086(17) 0.0217(5) Uani 1 1 d . . . . .
N4 N 0.4182(2) 0.68524(12) 0.69056(17) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.14657(19) 0.69455(12) 0.41414(17) 0.0206(6) Uani 1 1 d . . . . .
O7 O 0.8464(2) 1.02609(13) 0.6199(2) 0.0503(8) Uani 1 1 d . . . . .
C11 C 0.2187(2) 0.55426(15) 0.5164(2) 0.0256(7) Uani 1 1 d . . . . .
H11A H 0.262513 0.517377 0.540394 0.031 Uiso 1 1 calc R . . . .
H11B H 0.182007 0.551935 0.444571 0.031 Uiso 1 1 calc R . . . .
C25 C 0.4009(2) 0.86145(15) 0.4617(2) 0.0228(7) Uani 1 1 d . . . . .
C32 C 0.5402(2) 0.90009(15) 0.6088(2) 0.0245(7) Uani 1 1 d . . . . .
C4 C 0.4721(2) 0.63702(15) 0.6810(2) 0.0237(7) Uani 1 1 d . . . . .
C8 C 0.4763(2) 0.72987(15) 0.7482(2) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.0043(2) 0.62074(15) 0.4222(2) 0.0241(7) Uani 1 1 d . . . . .
H21A H -0.076762 0.617198 0.406529 0.029 Uiso 1 1 calc R . . . .
H21B H 0.025980 0.587094 0.390649 0.029 Uiso 1 1 calc R . . . .
C18 C -0.0047(3) 0.77834(15) 0.5980(2) 0.0237(7) Uani 1 1 d . . . . .
C19 C 0.0775(3) 0.82273(16) 0.5881(2) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.5912(3) 0.93201(15) 0.5565(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.3179(2) 0.62835(16) 0.4611(2) 0.0261(7) Uani 1 1 d . . . . .
H2A H 0.349614 0.595509 0.435976 0.031 Uiso 1 1 calc R . . . .
H2B H 0.373753 0.660820 0.482599 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5916(3) 0.72803(17) 0.7978(2) 0.0279(7) Uani 1 1 d . . . . .
H7A H 0.631167 0.760140 0.838005 0.033 Uiso 1 1 calc R . . . .
C17 C -0.1037(3) 0.79402(16) 0.6048(2) 0.0287(7) Uani 1 1 d . . . . .
H17 H -0.119031 0.834322 0.614203 0.034 Uiso 1 1 calc R . . . .
C26 C 0.4470(3) 0.89478(15) 0.4074(2) 0.0267(7) Uani 1 1 d . . . . .
H26 H 0.413813 0.893371 0.338297 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5884(2) 0.63157(16) 0.7288(2) 0.0271(7) Uani 1 1 d . . . . .
H5 H 0.625834 0.596812 0.721480 0.033 Uiso 1 1 calc R . . . .
C3 C 0.4008(3) 0.58680(15) 0.6246(2) 0.0276(7) Uani 1 1 d . . . . .
H3A H 0.444023 0.562735 0.596083 0.033 Uiso 1 1 calc R . . . .
H3B H 0.382266 0.560898 0.669613 0.033 Uiso 1 1 calc R . . . .
C24 C 0.2707(2) 0.77935(15) 0.4447(2) 0.0218(7) Uani 1 1 d . . . . .
C12 C 0.1312(2) 0.55910(14) 0.5579(2) 0.0250(7) Uani 1 1 d . . . . .
H12A H 0.078901 0.525148 0.534549 0.030 Uiso 1 1 calc R . . . .
H12B H 0.167776 0.556511 0.629732 0.030 Uiso 1 1 calc R . . . .
C13 C -0.0109(3) 0.61677(15) 0.5802(2) 0.0249(7) Uani 1 1 d . . . . .
H13A H 0.027154 0.600434 0.646678 0.030 Uiso 1 1 calc R . . . .
H13B H -0.076171 0.591154 0.544439 0.030 Uiso 1 1 calc R . . . .
C29 C 0.6926(3) 0.96392(15) 0.6106(3) 0.0307(8) Uani 1 1 d . . . . .
C33 C 0.4457(2) 0.86498(15) 0.5622(2) 0.0244(7) Uani 1 1 d . . . . .
H33 H 0.412654 0.843786 0.598951 0.029 Uiso 1 1 calc R . . . .
C27 C 0.5397(3) 0.92943(15) 0.4536(2) 0.0289(7) Uani 1 1 d . . . . .
H27 H 0.569909 0.952026 0.416053 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6471(3) 0.67789(17) 0.7868(2) 0.0284(7) Uani 1 1 d . . . . .
C14 C -0.0502(3) 0.67839(16) 0.5862(2) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.2112(3) 0.65103(16) 0.3801(2) 0.0257(7) Uani 1 1 d . . . . .
H1A H 0.231021 0.670376 0.329632 0.031 Uiso 1 1 calc R . . . .
H1B H 0.162414 0.616638 0.349505 0.031 Uiso 1 1 calc R . . . .
C30 C 0.7362(3) 0.96299(16) 0.7087(3) 0.0345(8) Uani 1 1 d . . . . .
H30 H 0.803711 0.984041 0.742963 0.041 Uiso 1 1 calc R . . . .
C15 C -0.1548(3) 0.69111(16) 0.5871(2) 0.0298(8) Uani 1 1 d . . . . .
H15 H -0.207186 0.660277 0.580524 0.036 Uiso 1 1 calc R . . . .
C23 C 0.1580(2) 0.75447(15) 0.3793(2) 0.0239(7) Uani 1 1 d . . . . .
H23A H 0.097537 0.780620 0.380900 0.029 Uiso 1 1 calc R . . . .
H23B H 0.152224 0.752354 0.311381 0.029 Uiso 1 1 calc R . . . .
C9 C 0.4053(3) 0.78107(15) 0.7573(2) 0.0226(7) Uani 1 1 d . . . . .
C31 C 0.6843(3) 0.93130(16) 0.7633(3) 0.0329(8) Uani 1 1 d . . . . .
C34 C 0.7493(3) 0.99722(17) 0.5548(3) 0.0372(9) Uani 1 1 d . . . . .
H34A H 0.769693 0.969032 0.513688 0.045 Uiso 1 1 calc R . . . .
H34B H 0.697085 1.027009 0.511670 0.045 Uiso 1 1 calc R . . . .
C22 C 0.0255(2) 0.67882(16) 0.3797(2) 0.0247(7) Uani 1 1 d . . . . .
H22A H -0.006263 0.675578 0.307843 0.030 Uiso 1 1 calc R . . . .
H22B H -0.014145 0.711414 0.397240 0.030 Uiso 1 1 calc R . . . .
C16 C -0.1801(3) 0.74964(17) 0.5977(2) 0.0310(8) Uani 1 1 d . . . . .
C10 C 0.7727(3) 0.67229(19) 0.8388(3) 0.0368(9) Uani 1 1 d D . . . .
C20 C -0.2923(3) 0.7669(2) 0.5954(3) 0.0407(9) Uani 1 1 d . . . . .
C35 C 0.8959(4) 1.0618(2) 0.5681(4) 0.0654(15) Uani 1 1 d . . . . .
H35A H 0.960340 1.083266 0.614678 0.098 Uiso 1 1 calc GR . . . .
H35B H 0.840643 1.090424 0.526872 0.098 Uiso 1 1 calc GR . . . .
H35C H 0.920409 1.036146 0.527365 0.098 Uiso 1 1 calc GR . . . .
O3SA O 0.7002(17) 0.4186(9) 0.7895(12) 0.072(5) Uani 0.5 1 d D . P A 1
O2S O 0.9685(4) 0.4560(2) 0.7678(3) 0.0448(11) Uani 0.6 1 d D . P B 1
O1S O 0.7543(13) 0.5100(8) 0.7145(11) 0.108(7) Uani 0.6 1 d D . P C 1
O4SA O 0.6223(5) 0.6184(3) 0.4583(3) 0.0628(17) Uani 0.6 1 d D . P D 1
O4SB O 0.5823(5) 0.5186(3) 0.5495(4) 0.0756(19) Uani 0.6 1 d D . P E 1
O5SB O 0.9630(6) 0.4950(4) 0.7040(5) 0.0537(19) Uani 0.4 1 d D . P F 2
O5SA O 0.6168(7) 0.5643(5) 0.5074(7) 0.067(2) Uani 0.4 1 d D . P G 2
H3SA H 0.643(6) 0.392(4) 0.752(7) 0.101 Uiso 0.5 1 d DR . P H 1
H4SC H 0.669(6) 0.607(4) 0.427(6) 0.101 Uiso 0.6 1 d DR . P I 1
O3SB O 0.7049(14) 0.4233(8) 0.8191(10) 0.043(3) Uani 0.5 1 d D . P J 2
H3SC H 0.725(7) 0.459(2) 0.796(7) 0.065 Uiso 0.5 1 d DR . P K 2
H1SA H 0.671(2) 0.5096(19) 0.649(2) 0.065 Uiso 1 1 d DR . . . .
H4SB H 0.556(3) 0.5353(14) 0.4837(15) 0.065 Uiso 1 1 d DR . . . .
H2SA H 1.026(5) 0.485(2) 0.798(4) 0.065 Uiso 0.6 1 d DR . P L 1
H3SD H 0.770(5) 0.401(3) 0.830(7) 0.065 Uiso 0.5 1 d DR . P M 2
H1SB H 0.780(3) 0.5426(19) 0.692(3) 0.065 Uiso 1 1 d DR . . . .
O1T O 0.7553(13) 0.5181(10) 0.7236(14) 0.075(7) Uani 0.4 1 d D . P N 2
H3SB H 0.745(8) 0.396(5) 0.845(6) 0.112 Uiso 0.5 1 d DR . P O 1
H2SB H 0.982(7) 0.426(3) 0.816(4) 0.112 Uiso 0.6 1 d DR . P P 1
H5SB H 0.917(10) 0.509(7) 0.736(10) 0.112 Uiso 0.4 1 d DR . P Q 2
H4SD H 0.577(7) 0.649(3) 0.422(6) 0.112 Uiso 0.6 1 d DR . P R 1
H5SA H 0.606(11) 0.588(6) 0.452(5) 0.112 Uiso 0.4 1 d DR . P S 2
H4SA H 0.591(11) 0.5539(18) 0.586(3) 0.17(6) Uiso 0.6 1 d D . P T 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 F1 2.1104(17) . ?
Yb1 O4 2.396(2) . ?
Yb1 O1 2.400(2) . ?
Yb1 O2 2.352(2) . ?
Yb1 N3 2.640(3) . ?
Yb1 N2 2.632(3) . ?
Yb1 N5 2.512(2) . ?
Yb1 N4 2.478(2) . ?
Yb1 N1 2.542(2) . ?
O4 C19 1.261(4) . ?
O1 C24 1.244(3) . ?
F5 C20 1.336(4) . ?
O2 C9 1.260(4) . ?
F2 C10 1.320(4) . ?
F4 C10 1.343(5) . ?
F3 C10 1.328(4) . ?
O3 C9 1.240(4) . ?
O5 C19 1.237(4) . ?
F7 C20 1.330(4) . ?
F6 C20 1.327(5) . ?
N6 H6 0.8800 . ?
N6 C25 1.412(4) . ?
N6 C24 1.335(4) . ?
N3 C21 1.500(4) . ?
N3 C12 1.490(4) . ?
N3 C13 1.474(4) . ?
N2 C11 1.496(4) . ?
N2 C2 1.481(4) . ?
N2 C3 1.487(4) . ?
N7 H7 0.8800 . ?
N7 C32 1.382(4) . ?
N7 C31 1.368(4) . ?
O6 C31 1.250(4) . ?
N5 C18 1.335(4) . ?
N5 C14 1.339(4) . ?
N4 C4 1.329(4) . ?
N4 C8 1.344(4) . ?
N1 C1 1.504(4) . ?
N1 C23 1.473(4) . ?
N1 C22 1.494(4) . ?
O7 C34 1.412(4) . ?
O7 C35 1.433(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(4) . ?
C25 C26 1.403(4) . ?
C25 C33 1.383(4) . ?
C32 C28 1.406(5) . ?
C32 C33 1.394(4) . ?
C4 C5 1.401(4) . ?
C4 C3 1.493(4) . ?
C8 C7 1.388(4) . ?
C8 C9 1.516(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(4) . ?
C18 C19 1.513(5) . ?
C18 C17 1.378(4) . ?
C28 C29 1.438(4) . ?
C28 C27 1.417(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.526(4) . ?
C7 H7A 0.9500 . ?
C7 C6 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C24 C23 1.513(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.491(5) . ?
C29 C30 1.348(5) . ?
C29 C34 1.513(5) . ?
C33 H33 0.9500 . ?
C27 H27 0.9500 . ?
C6 C10 1.512(4) . ?
C14 C15 1.397(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.438(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C16 C20 1.498(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O3SA H3SA 0.95(2) . ?
O3SA H3SB 0.95(2) . ?
O2S H2SA 0.95(2) . ?
O2S H2SB 0.95(2) . ?
O1S H1SA 1.135(14) . ?
O1S H1SB 0.920(19) . ?
O4SA H4SC 0.95(2) . ?
O4SA H4SD 0.93(2) . ?
O4SB H4SB 0.980(16) . ?
O4SB H4SA 0.95(2) . ?
O5SB H5SB 0.95(2) . ?
O5SA H4SB 0.975(16) . ?
O5SA H5SA 0.95(2) . ?
O3SB H3SC 0.95(2) . ?
O3SB H3SD 0.94(2) . ?
O1T H1SA 1.229(18) . ?
O1T H1SB 0.86(3) . ?

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
F1 Yb1 O4 126.55(7) . . ?
F1 Yb1 O1 147.20(7) . . ?
F1 Yb1 O2 79.95(7) . . ?
F1 Yb1 N3 72.41(7) . . ?
F1 Yb1 N2 87.47(7) . . ?
F1 Yb1 N5 78.65(7) . . ?
F1 Yb1 N4 78.26(7) . . ?
F1 Yb1 N1 140.31(8) . . ?
O4 Yb1 O1 67.94(7) . . ?
O4 Yb1 N3 115.12(7) . . ?
O4 Yb1 N2 145.67(8) . . ?
O4 Yb1 N5 63.07(8) . . ?
O4 Yb1 N4 120.59(8) . . ?
O4 Yb1 N1 80.14(8) . . ?
O1 Yb1 N3 132.48(7) . . ?
O1 Yb1 N2 85.80(8) . . ?
O1 Yb1 N5 128.82(8) . . ?
O1 Yb1 N4 69.75(7) . . ?
O1 Yb1 N1 64.68(7) . . ?
O2 Yb1 O4 67.94(7) . . ?
O2 Yb1 O1 80.40(7) . . ?
O2 Yb1 N3 146.76(7) . . ?
O2 Yb1 N2 130.83(7) . . ?
O2 Yb1 N5 94.12(8) . . ?
O2 Yb1 N4 65.51(8) . . ?
O2 Yb1 N1 139.65(8) . . ?
N2 Yb1 N3 66.79(8) . . ?
N5 Yb1 N3 62.97(8) . . ?
N5 Yb1 N2 129.75(8) . . ?
N5 Yb1 N1 92.68(8) . . ?
N4 Yb1 N3 124.13(8) . . ?
N4 Yb1 N2 65.42(8) . . ?
N4 Yb1 N5 151.49(8) . . ?
N4 Yb1 N1 115.80(8) . . ?
N1 Yb1 N3 69.24(8) . . ?
N1 Yb1 N2 68.46(8) . . ?
C19 O4 Yb1 120.6(2) . . ?
C24 O1 Yb1 118.27(18) . . ?
C9 O2 Yb1 122.40(19) . . ?
C25 N6 H6 116.9 . . ?
C24 N6 H6 116.9 . . ?
C24 N6 C25 126.1(2) . . ?
C21 N3 Yb1 111.18(18) . . ?
C12 N3 Yb1 105.85(17) . . ?
C12 N3 C21 111.6(2) . . ?
C13 N3 Yb1 109.78(18) . . ?
C13 N3 C21 110.9(2) . . ?
C13 N3 C12 107.3(2) . . ?
C11 N2 Yb1 115.44(17) . . ?
C2 N2 Yb1 103.08(19) . . ?
C2 N2 C11 110.3(2) . . ?
C2 N2 C3 110.2(2) . . ?
C3 N2 Yb1 110.86(18) . . ?
C3 N2 C11 106.9(2) . . ?
C32 N7 H7 117.7 . . ?
C31 N7 H7 117.7 . . ?
C31 N7 C32 124.6(3) . . ?
C18 N5 Yb1 117.2(2) . . ?
C18 N5 C14 119.7(3) . . ?
C14 N5 Yb1 123.0(2) . . ?
C4 N4 Yb1 123.70(19) . . ?
C4 N4 C8 119.3(3) . . ?
C8 N4 Yb1 116.8(2) . . ?
C1 N1 Yb1 113.86(17) . . ?
C23 N1 Yb1 106.42(17) . . ?
C23 N1 C1 109.1(2) . . ?
C23 N1 C22 109.6(2) . . ?
C22 N1 Yb1 105.10(17) . . ?
C22 N1 C1 112.6(2) . . ?
C34 O7 C35 110.9(3) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.6(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C26 C25 N6 117.4(3) . . ?
C33 C25 N6 122.2(3) . . ?
C33 C25 C26 120.4(3) . . ?
N7 C32 C28 118.9(3) . . ?
N7 C32 C33 119.2(3) . . ?
C33 C32 C28 121.9(3) . . ?
N4 C4 C5 121.7(3) . . ?
N4 C4 C3 116.1(3) . . ?
C5 C4 C3 121.8(3) . . ?
N4 C8 C7 122.5(3) . . ?
N4 C8 C9 114.5(3) . . ?
C7 C8 C9 123.0(3) . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
N3 C21 C22 113.9(2) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
N5 C18 C19 113.7(3) . . ?
N5 C18 C17 122.2(3) . . ?
C17 C18 C19 123.8(3) . . ?
O4 C19 C18 113.4(3) . . ?
O5 C19 O4 127.6(3) . . ?
O5 C19 C18 119.0(3) . . ?
C32 C28 C29 118.2(3) . . ?
C32 C28 C27 117.3(3) . . ?
C27 C28 C29 124.5(3) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
N2 C2 C1 111.0(2) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C8 C7 H7A 121.1 . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 H7A 121.1 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.4(3) . . ?
C16 C17 H17 120.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
N2 C3 C4 113.2(3) . . ?
N2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
O1 C24 N6 124.5(3) . . ?
O1 C24 C23 119.6(3) . . ?
N6 C24 C23 115.9(3) . . ?
N3 C12 C11 112.6(3) . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
N3 C13 C14 111.4(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C28 C29 C34 118.4(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 C34 121.4(3) . . ?
C25 C33 C32 119.1(3) . . ?
C25 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C7 C6 C10 121.1(3) . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 C10 118.6(3) . . ?
N5 C14 C13 115.4(3) . . ?
N5 C14 C15 121.3(3) . . ?
C15 C14 C13 123.3(3) . . ?
N1 C1 C2 113.8(2) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(3) . . ?
C31 C30 H30 118.8 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 H15 120.9 . . ?
N1 C23 C24 108.5(2) . . ?
N1 C23 H23A 110.0 . . ?
N1 C23 H23B 110.0 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
O2 C9 C8 114.8(3) . . ?
O3 C9 O2 126.4(3) . . ?
O3 C9 C8 118.8(3) . . ?
N7 C31 C30 115.6(3) . . ?
O6 C31 N7 120.3(3) . . ?
O6 C31 C30 124.0(3) . . ?
O7 C34 C29 110.3(3) . . ?
O7 C34 H34A 109.6 . . ?
O7 C34 H34B 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N1 C22 C21 113.5(2) . . ?
N1 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C17 C16 C20 118.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 C20 121.2(3) . . ?
F2 C10 F4 106.7(3) . . ?
F2 C10 F3 108.0(3) . . ?
F2 C10 C6 112.2(3) . . ?
F4 C10 C6 111.5(3) . . ?
F3 C10 F4 106.2(3) . . ?
F3 C10 C6 111.9(3) . . ?
F5 C20 C16 111.1(3) . . ?
F7 C20 F5 106.9(3) . . ?
F7 C20 C16 111.2(3) . . ?
F6 C20 F5 106.7(3) . . ?
F6 C20 F7 106.9(3) . . ?
F6 C20 C16 113.6(3) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H3SA O3SA H3SB 105(3) . . ?
H2SA O2S H2SB 104(3) . . ?
H1SA O1S H1SB 93(2) . . ?
H4SC O4SA H4SD 107(8) . . ?
H4SB O4SB H4SA 100(3) . . ?
H4SB O5SA H5SA 104(3) . . ?
H3SC O3SB H3SD 98(2) . . ?
H1SA O1T H1SB 90(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_eb2005
_database_code_depnum_ccdc_archive 'CCDC 2095002'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT306_eb2005              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3S Check 
RESPONSE: H atoms not located.
;
_vrf_PLAT430_eb2005              
;
PROBLEM: Short Inter D...A Contact  O1S      ..O5       .       2.67 Ang.  
RESPONSE: H atoms not located.
;
_vrf_PLAT975_eb2005              
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From O20S            1.85 eA-3  
RESPONSE: Disordered lattice solvent.
;
_vrf_PLAT260_eb2005              
;
PROBLEM: Large Average Ueq of Residue Including       O6S      0.104 Check 
RESPONSE: Disordered lattice solvent.
;
_vrf_PLAT905_eb2005              
;
PROBLEM: Negative K value in the Analysis of Variance ...     -0.074 Report
RESPONSE: ...
;
_vrf_PLAT910_eb2005              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note  
RESPONSE: Low order reflections omitted.
;
_vrf_PLAT911_eb2005              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         32 Report
RESPONSE: ...
;
_vrf_PLAT934_eb2005              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check 
RESPONSE: ...
;
_vrf_PLAT976_eb2005              
;
PROBLEM: Check Calcd Resid. Dens.  0.42A   From O8S            -0.62 eA-3  
RESPONSE: ...
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H35 N7 O8 Yb, C33 H34 N7 O8 Yb, 2(Cl), 19(O)'
_chemical_formula_sum            'C66 H69 Cl2 N14 O35 Yb2'
_chemical_formula_weight         2035.33
_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'
Cl Cl 0.1484 0.1585 '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                   16.0996(14)
_cell_length_b                   17.255(2)
_cell_length_c                   20.7070(18)
_cell_angle_alpha                87.265(2)
_cell_angle_beta                 77.2410(10)
_cell_angle_gamma                63.2700(10)
_cell_volume                     5001.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1227 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.7604. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            108311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25003
_reflns_number_total             30622
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.341
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         30622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+7.1089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) Cl4(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C65(H65A,H65B), C11(H11A,H11B), C32(H32A,H32B), C19(H19A,H19B),
 C20(H20A,H20B), C1(H1A,H1B), C21(H21A,H21B), C45(H45A,H45B), C12(H12A,H12B),
 C10(H10A,H10B), C53(H53A,H53B), C2(H2A,H2B), C52(H52A,H52B), C54(H54A,H54B),
 C36(H36A,H36B), C44(H44A,H44B), C35(H35A,H35B), C34(H34A,H34B), C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 N14(H14A), N6(H6), N13(H13), N7(H7), C24(H24), C31(H31), C28(H28), C64(H64),
 C57(H57), C14(H14), C25(H25), C60(H60), C49(H49), C15(H15), C16(H16), C7(H7A),
 C5(H5), C48(H48), C47(H47), C6(H6A), C40(H40), C39(H39), C38(H38)
3.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.94981(2) 0.42498(2) 0.37605(2) 0.01572(3) Uani 1 1 d . . . . .
Yb2 Yb 0.50450(2) 0.84199(2) 0.21128(2) 0.02079(3) Uani 1 1 d . . . . .
O5 O 0.80591(14) 0.56935(13) 0.56928(10) 0.0225(4) Uani 1 1 d . . . . .
O11 O 0.38671(15) 0.81413(14) 0.27949(10) 0.0250(4) Uani 1 1 d . . . . .
O4 O 0.89937(14) 0.51832(12) 0.46805(10) 0.0211(4) Uani 1 1 d . . . . .
O1S O 1.08030(14) 0.35791(13) 0.42381(10) 0.0215(4) Uani 1 1 d . . . . .
O8 O 0.54919(14) 0.83960(13) 0.31281(9) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.78518(13) 0.46666(12) 0.39558(9) 0.0194(4) Uani 1 1 d . . . . .
O14 O 0.33365(16) 1.01136(13) 0.63874(12) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.85584(15) 0.70330(13) 0.36400(12) 0.0280(5) Uani 1 1 d . . . . .
O2 O 0.86370(14) 0.57239(12) 0.35004(10) 0.0214(4) Uani 1 1 d . . . . .
O6 O 0.21417(16) 0.86656(14) 0.54955(11) 0.0306(5) Uani 1 1 d . . . . .
O12 O 0.29295(16) 0.83203(15) 0.38014(11) 0.0288(5) Uani 1 1 d . . . . .
O10 O 0.56567(17) 0.57137(14) 0.25216(11) 0.0302(5) Uani 1 1 d . . . . .
O2S O 0.37648(16) 0.90330(16) 0.15973(11) 0.0332(5) Uani 1 1 d . . . . .
O13 O 0.60829(16) 0.68403(15) 0.71265(10) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.57228(16) 0.69790(14) 0.24767(10) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.96872(17) 0.26697(15) 0.36038(12) 0.0217(5) Uani 1 1 d . . . . .
N14 N 0.61895(16) 0.71585(14) 0.60487(11) 0.0194(4) Uani 1 1 d . . . . .
H14A H 0.673904 0.671255 0.594937 0.023 Uiso 1 1 calc R . . . .
O7 O 0.33571(18) 0.68899(17) 0.72668(11) 0.0395(6) Uani 1 1 d . . . . .
N6 N 0.64644(16) 0.54361(15) 0.36194(11) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.621412 0.556467 0.327865 0.025 Uiso 1 1 calc R . . . .
N13 N 0.66244(17) 0.77237(16) 0.37330(11) 0.0221(5) Uani 1 1 d . . . . .
H13 H 0.722515 0.740508 0.370222 0.027 Uiso 1 1 calc R . . . .
N7 N 0.35151(16) 0.75746(15) 0.49303(12) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.339225 0.781092 0.456569 0.026 Uiso 1 1 calc R . . . .
N2 N 1.09509(16) 0.33080(16) 0.28233(12) 0.0220(5) Uani 1 1 d . . . . .
N11 N 0.5227(2) 0.98719(18) 0.19433(13) 0.0297(6) Uani 1 1 d . . . . .
N12 N 0.38429(17) 0.96544(16) 0.28895(12) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.89121(16) 0.40907(15) 0.27519(11) 0.0205(4) Uani 1 1 d . . . . .
N3 N 1.04701(16) 0.49481(15) 0.31757(11) 0.0206(4) Uani 1 1 d . . . . .
N5 N 0.89235(16) 0.36940(14) 0.47873(11) 0.0176(4) Uani 1 1 d . . . . .
N8 N 0.67474(18) 0.81358(18) 0.19933(12) 0.0262(5) Uani 1 1 d . . . . .
N10 N 0.54374(18) 0.72364(18) 0.12944(12) 0.0274(5) Uani 1 1 d . . . . .
N9 N 0.5751(2) 0.8596(2) 0.08897(13) 0.0320(6) Uani 1 1 d . . . . .
C61 C 0.4393(2) 0.85745(18) 0.63664(14) 0.0215(5) Uani 1 1 d . . . . .
C26 C 0.45669(19) 0.64037(17) 0.54812(14) 0.0196(5) Uani 1 1 d . . . . .
C3 C 1.17447(19) 0.35418(19) 0.27889(15) 0.0248(6) Uani 1 1 d . . . . .
H3A H 1.220100 0.331601 0.236871 0.030 Uiso 1 1 calc R . . . .
H3B H 1.207147 0.327598 0.314150 0.030 Uiso 1 1 calc R . . . .
C24 C 0.60516(19) 0.52954(18) 0.48280(14) 0.0228(5) Uani 1 1 d . . . . .
H24 H 0.661242 0.478322 0.480307 0.027 Uiso 1 1 calc R . . . .
C58 C 0.58451(19) 0.76732(17) 0.55374(13) 0.0185(5) Uani 1 1 d . . . . .
C59 C 0.5710(2) 0.73183(18) 0.66949(14) 0.0218(5) Uani 1 1 d . . . . .
C4 C 1.1378(2) 0.45082(19) 0.28547(14) 0.0237(6) Uani 1 1 d . . . . .
C31 C 0.49850(19) 0.64857(18) 0.42803(14) 0.0200(5) Uani 1 1 d . . . . .
H31 H 0.483813 0.676541 0.389634 0.024 Uiso 1 1 calc R . . . .
C65 C 0.3375(2) 0.92836(18) 0.65322(15) 0.0248(6) Uani 1 1 d . . . . .
H65A H 0.300083 0.916728 0.627767 0.030 Uiso 1 1 calc R . . . .
H65B H 0.310046 0.928568 0.699925 0.030 Uiso 1 1 calc R . . . .
C62 C 0.4943(2) 0.84066(17) 0.56866(14) 0.0205(5) Uani 1 1 d . . . . .
C51 C 0.3387(2) 0.85614(19) 0.33492(14) 0.0229(5) Uani 1 1 d . . . . .
C13 C 0.8916(2) 0.29227(17) 0.48094(14) 0.0215(5) Uani 1 1 d . . . . .
C56 C 0.6040(2) 0.79686(18) 0.43849(13) 0.0202(5) Uani 1 1 d . . . . .
C28 C 0.3093(2) 0.75493(18) 0.61076(14) 0.0231(5) Uani 1 1 d . . . . .
H28 H 0.267167 0.780033 0.651074 0.028 Uiso 1 1 calc R . . . .
C27 C 0.38973(19) 0.67975(18) 0.61011(14) 0.0202(5) Uani 1 1 d . . . . .
C64 C 0.5152(2) 0.87153(19) 0.45231(15) 0.0271(6) Uani 1 1 d . . . . .
H64 H 0.492849 0.906481 0.418301 0.033 Uiso 1 1 calc R . . . .
C11 C 1.0580(2) 0.20586(19) 0.31300(16) 0.0280(6) Uani 1 1 d . . . . .
H11A H 1.042600 0.199175 0.271556 0.034 Uiso 1 1 calc R . . . .
H11B H 1.083579 0.149242 0.331391 0.034 Uiso 1 1 calc R . . . .
C57 C 0.63906(19) 0.74473(17) 0.48878(13) 0.0195(5) Uani 1 1 d . . . . .
H57 H 0.697855 0.695606 0.479420 0.023 Uiso 1 1 calc R . . . .
C14 C 0.8331(2) 0.27370(19) 0.53180(15) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.833173 0.219744 0.532082 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4102(2) 0.63779(19) 0.67367(14) 0.0247(6) Uani 1 1 d . . . . .
H32A H 0.414913 0.579805 0.672242 0.030 Uiso 1 1 calc R . . . .
H32B H 0.470340 0.632998 0.679682 0.030 Uiso 1 1 calc R . . . .
C30 C 0.43533(18) 0.68147(17) 0.48951(13) 0.0184(5) Uani 1 1 d . . . . .
C29 C 0.2875(2) 0.79695(18) 0.55046(14) 0.0230(5) Uani 1 1 d . . . . .
C23 C 0.58352(19) 0.57352(17) 0.42509(14) 0.0197(5) Uani 1 1 d . . . . .
C19 C 0.8846(2) 0.28036(19) 0.33440(16) 0.0255(6) Uani 1 1 d . . . . .
H19A H 0.826848 0.314164 0.367357 0.031 Uiso 1 1 calc R . . . .
H19B H 0.886796 0.224413 0.326656 0.031 Uiso 1 1 calc R . . . .
C55 C 0.6340(2) 0.79353(18) 0.31661(13) 0.0209(5) Uani 1 1 d . . . . .
C20 C 0.8815(2) 0.32683(19) 0.27056(15) 0.0262(6) Uani 1 1 d . . . . .
H20A H 0.932634 0.287980 0.235460 0.031 Uiso 1 1 calc R . . . .
H20B H 0.821558 0.340880 0.258612 0.031 Uiso 1 1 calc R . . . .
C25 C 0.54226(19) 0.56330(18) 0.54297(14) 0.0224(5) Uani 1 1 d . . . . .
H25 H 0.556727 0.534435 0.581092 0.027 Uiso 1 1 calc R . . . .
C1 C 0.9633(2) 0.4146(2) 0.21909(14) 0.0251(6) Uani 1 1 d . . . . .
H1A H 0.962327 0.470911 0.222494 0.030 Uiso 1 1 calc R . . . .
H1B H 0.946132 0.410448 0.177798 0.030 Uiso 1 1 calc R . . . .
C22 C 0.74119(19) 0.49721(17) 0.35077(13) 0.0184(5) Uani 1 1 d . . . . .
C60 C 0.4767(2) 0.80522(18) 0.68378(14) 0.0226(5) Uani 1 1 d . . . . .
H60 H 0.440753 0.816682 0.727140 0.027 Uiso 1 1 calc R . . . .
C49 C 0.2925(2) 0.9964(2) 0.40084(16) 0.0295(6) Uani 1 1 d . . . . .
H49 H 0.260742 0.979635 0.437631 0.035 Uiso 1 1 calc R . . . .
C18 C 0.84780(19) 0.51256(16) 0.52153(13) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.83768(19) 0.42941(17) 0.52855(13) 0.0189(5) Uani 1 1 d . . . . .
C63 C 0.4614(2) 0.89259(19) 0.51656(14) 0.0260(6) Uani 1 1 d . . . . .
C21 C 0.79679(19) 0.48452(19) 0.27926(14) 0.0227(5) Uani 1 1 d . . . . .
H21A H 0.763167 0.473789 0.249972 0.027 Uiso 1 1 calc R . . . .
H21B H 0.804253 0.536142 0.266105 0.027 Uiso 1 1 calc R . . . .
C45 C 0.4325(3) 1.0633(2) 0.22536(18) 0.0333(7) Uani 1 1 d . . . . .
H45A H 0.389328 1.081295 0.195440 0.040 Uiso 1 1 calc R . . . .
H45B H 0.445786 1.111254 0.232788 0.040 Uiso 1 1 calc R . . . .
C8 C 1.0077(2) 0.58221(19) 0.32400(14) 0.0229(5) Uani 1 1 d . . . . .
C12 C 0.9634(2) 0.22653(18) 0.42559(15) 0.0248(6) Uani 1 1 d . . . . .
H12A H 1.025788 0.200909 0.436105 0.030 Uiso 1 1 calc R . . . .
H12B H 0.945544 0.180351 0.422330 0.030 Uiso 1 1 calc R . . . .
C46 C 0.3855(2) 1.04239(19) 0.29009(16) 0.0275(6) Uani 1 1 d . . . . .
C15 C 0.7740(2) 0.3366(2) 0.58257(15) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.732967 0.325715 0.616762 0.033 Uiso 1 1 calc R . . . .
C9 C 0.90043(19) 0.62335(17) 0.34913(13) 0.0202(5) Uani 1 1 d . . . . .
C10 C 1.1325(2) 0.23794(19) 0.29955(16) 0.0269(6) Uani 1 1 d . . . . .
H10A H 1.158770 0.231197 0.338495 0.032 Uiso 1 1 calc R . . . .
H10B H 1.183906 0.202125 0.263280 0.032 Uiso 1 1 calc R . . . .
C50 C 0.3374(2) 0.94331(19) 0.34297(14) 0.0224(5) Uani 1 1 d . . . . .
C16 C 0.7768(2) 0.41632(19) 0.58177(14) 0.0230(5) Uani 1 1 d . . . . .
H16 H 0.739158 0.459133 0.615689 0.028 Uiso 1 1 calc R . . . .
C37 C 0.5477(2) 0.7356(2) 0.06454(15) 0.0327(7) Uani 1 1 d . . . . .
C42 C 0.5623(2) 0.63777(19) 0.22367(14) 0.0243(6) Uani 1 1 d . . . . .
C53 C 0.6883(2) 0.8936(2) 0.20453(16) 0.0305(6) Uani 1 1 d . . . . .
H53A H 0.717713 0.903777 0.160925 0.037 Uiso 1 1 calc R . . . .
H53B H 0.731978 0.883058 0.233274 0.037 Uiso 1 1 calc R . . . .
C7 C 1.0583(2) 0.6284(2) 0.30296(18) 0.0326(7) Uani 1 1 d . . . . .
H7A H 1.029783 0.688589 0.309846 0.039 Uiso 1 1 calc R . . . .
C2 C 1.0652(2) 0.3428(2) 0.21720(14) 0.0266(6) Uani 1 1 d . . . . .
H2A H 1.070008 0.288243 0.202225 0.032 Uiso 1 1 calc R . . . .
H2B H 1.109658 0.356283 0.184715 0.032 Uiso 1 1 calc R . . . .
C52 C 0.5971(2) 0.9746(2) 0.23108(17) 0.0313(7) Uani 1 1 d . . . . .
H52A H 0.573999 0.969827 0.277774 0.038 Uiso 1 1 calc R . . . .
H52B H 0.609790 1.024684 0.226917 0.038 Uiso 1 1 calc R . . . .
C5 C 1.1941(2) 0.4927(2) 0.26083(17) 0.0341(7) Uani 1 1 d . . . . .
H5 H 1.257168 0.461286 0.238111 0.041 Uiso 1 1 calc R . . . .
C54 C 0.7101(2) 0.7568(2) 0.25315(14) 0.0252(6) Uani 1 1 d . . . . .
H54A H 0.769132 0.755539 0.258248 0.030 Uiso 1 1 calc R . . . .
H54B H 0.722185 0.697909 0.242696 0.030 Uiso 1 1 calc R . . . .
C36 C 0.5446(3) 0.8195(3) 0.04211(15) 0.0355(8) Uani 1 1 d . . . . .
H36A H 0.480110 0.859217 0.038564 0.043 Uiso 1 1 calc R . . . .
H36B H 0.586145 0.810171 -0.001549 0.043 Uiso 1 1 calc R . . . .
C48 C 0.2961(2) 1.0748(2) 0.40246(19) 0.0358(7) Uani 1 1 d . . . . .
H48 H 0.267461 1.111316 0.440788 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5503(2) 0.6476(2) 0.15304(15) 0.0286(6) Uani 1 1 d . . . . .
C44 C 0.5529(3) 1.0052(3) 0.12398(17) 0.0398(8) Uani 1 1 d . . . . .
H44A H 0.620182 0.990713 0.114417 0.048 Uiso 1 1 calc R . . . .
H44B H 0.517544 1.066754 0.118056 0.048 Uiso 1 1 calc R . . . .
C47 C 0.3424(2) 1.0983(2) 0.34680(19) 0.0351(7) Uani 1 1 d . . . . .
H47 H 0.344914 1.151134 0.347126 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3570(3) 0.6605(3) 0.78929(17) 0.0470(10) Uani 1 1 d . . . . .
H33A H 0.369722 0.600707 0.792443 0.071 Uiso 1 1 calc GR . . . .
H33B H 0.303628 0.695315 0.824068 0.071 Uiso 1 1 calc GR . . . .
H33C H 0.412128 0.666402 0.793598 0.071 Uiso 1 1 calc GR . . . .
C6 C 1.1537(3) 0.5822(2) 0.2710(2) 0.0395(8) Uani 1 1 d . . . . .
H6A H 1.190347 0.611356 0.256500 0.047 Uiso 1 1 calc R . . . .
C35 C 0.6818(2) 0.8178(3) 0.07670(16) 0.0384(8) Uani 1 1 d . . . . .
H35A H 0.702659 0.862846 0.068566 0.046 Uiso 1 1 calc R . . . .
H35B H 0.708108 0.779687 0.036825 0.046 Uiso 1 1 calc R . . . .
C40 C 0.5536(3) 0.5834(2) 0.11444(18) 0.0425(9) Uani 1 1 d . . . . .
H40 H 0.554774 0.532581 0.132552 0.051 Uiso 1 1 calc R . . . .
C34 C 0.7230(2) 0.7651(2) 0.13359(14) 0.0316(7) Uani 1 1 d . . . . .
H34A H 0.716606 0.711758 0.134631 0.038 Uiso 1 1 calc R . . . .
H34B H 0.790495 0.749452 0.125212 0.038 Uiso 1 1 calc R . . . .
C43 C 0.5360(3) 0.9536(3) 0.07607(17) 0.0384(8) Uani 1 1 d . . . . .
H43A H 0.467970 0.977155 0.079138 0.046 Uiso 1 1 calc R . . . .
H43B H 0.565461 0.960018 0.031246 0.046 Uiso 1 1 calc R . . . .
C39 C 0.5550(4) 0.5964(3) 0.0471(2) 0.0547(12) Uani 1 1 d . . . . .
H39 H 0.556459 0.554475 0.019637 0.066 Uiso 1 1 calc R . . . .
C66 C 0.2390(3) 1.0724(2) 0.6345(3) 0.0516(11) Uani 1 1 d . . . . .
H66A H 0.220041 1.051798 0.600868 0.077 Uiso 1 1 calc GR . . . .
H66B H 0.237558 1.127601 0.623460 0.077 Uiso 1 1 calc GR . . . .
H66C H 0.195945 1.078799 0.676478 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.5541(3) 0.6718(3) 0.02192(17) 0.0468(10) Uani 1 1 d . . . . .
H38 H 0.557807 0.680241 -0.023110 0.056 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1179(2) 1.24357(16) 0.51856(12) 0.0604(6) Uani 0.5 1 d . . P . .
Cl2 Cl 1.10146(19) -0.01876(17) 0.34167(14) 0.0652(6) Uani 0.5 1 d . . P . .
Cl3 Cl 0.09162(17) 0.98845(16) 0.47908(13) 0.0602(6) Uani 0.5 1 d . . P . .
Cl4 Cl 0.69993(19) 0.28613(17) 0.74634(13) 0.0623(6) Uani 0.5 1 d . . P . .
O13S O 1.1082(2) -0.17785(18) 0.31720(16) 0.0509(7) Uani 1 1 d . . . . .
O15S O 0.5925(2) 0.46111(19) 0.73678(17) 0.0516(7) Uani 1 1 d . . . . .
O18S O 0.0388(2) 1.1376(2) 0.56454(17) 0.0552(8) Uani 1 1 d . . . . .
O20S O 0.7395(2) 1.0885(2) 0.15571(16) 0.0593(9) Uani 1 1 d . . . . .
O16S O 0.5613(2) 0.7077(2) 0.84536(13) 0.0532(8) Uani 1 1 d . . . . .
O5S O 0.3185(3) 0.8420(3) 0.06340(18) 0.0719(10) Uani 1 1 d . . . . .
O12S O 0.9128(2) 0.0615(2) 0.33093(17) 0.0609(9) Uani 1 1 d . . . . .
O3S O 0.1984(2) 1.0129(2) 0.22182(19) 0.0791(12) Uani 1 1 d . . . . .
O4S O 0.2625(3) 1.1401(2) 0.11114(19) 0.0777(12) Uani 1 1 d . . . . .
O14S O 0.7580(3) 0.2585(3) 0.8629(2) 0.0856(12) Uani 1 1 d . . . . .
O21S O 0.4346(3) 0.4551(3) 0.1380(2) 0.0807(12) Uani 1 1 d . . . . .
O17S O 0.3775(3) 0.7862(3) 0.92601(19) 0.0908(14) Uani 1 1 d . . . . .
O6S O 0.6992(4) 0.4208(3) -0.0777(2) 0.1042(17) Uani 1 1 d . . . . .
O8S O 0.8295(5) 0.5442(3) 0.0889(4) 0.147(3) Uani 1 1 d . . . . .
O11S O 1.0442(4) 0.8335(4) 0.2027(3) 0.1085(17) Uani 1 1 d . . . . .
O9S O 0.9830(5) 0.5922(4) 0.1431(3) 0.132(2) Uani 1 1 d . . . . .
O19S O 0.8519(6) 0.9235(6) 0.0679(3) 0.175(4) Uani 1 1 d . . . . .
O10S O 0.9312(5) 0.7620(5) 0.1782(5) 0.180(3) Uani 1 1 d . . . . .
O7S O 0.6506(7) 0.3695(3) 0.0513(2) 0.172(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.3055(19) . ?
Yb1 O1S 2.3134(19) . ?
Yb1 O1 2.3548(19) . ?
Yb1 O2 2.3893(19) . ?
Yb1 N4 2.632(2) . ?
Yb1 N2 2.599(2) . ?
Yb1 N1 2.547(2) . ?
Yb1 N3 2.467(2) . ?
Yb1 N5 2.456(2) . ?
Yb2 O11 2.323(2) . ?
Yb2 O8 2.3605(19) . ?
Yb2 O2S 2.326(2) . ?
Yb2 O9 2.384(2) . ?
Yb2 N11 2.649(3) . ?
Yb2 N12 2.473(3) . ?
Yb2 N8 2.513(3) . ?
Yb2 N10 2.477(3) . ?
Yb2 N9 2.601(3) . ?
O5 C18 1.263(3) . ?
O11 C51 1.274(4) . ?
O4 C18 1.258(3) . ?
O8 C55 1.252(3) . ?
O1 C22 1.244(3) . ?
O14 C65 1.425(4) . ?
O14 C66 1.430(4) . ?
O3 C9 1.251(3) . ?
O2 C9 1.259(3) . ?
O6 C29 1.253(3) . ?
O12 C51 1.236(4) . ?
O10 C42 1.248(4) . ?
O13 C59 1.249(3) . ?
O9 C42 1.258(4) . ?
N4 C11 1.501(4) . ?
N4 C19 1.484(4) . ?
N4 C12 1.493(4) . ?
N14 H14A 0.8600 . ?
N14 C58 1.394(3) . ?
N14 C59 1.360(4) . ?
O7 C32 1.408(4) . ?
O7 C33 1.422(4) . ?
N6 H6 0.8600 . ?
N6 C23 1.418(3) . ?
N6 C22 1.336(3) . ?
N13 H13 0.8600 . ?
N13 C56 1.422(4) . ?
N13 C55 1.329(3) . ?
N7 H7 0.8600 . ?
N7 C30 1.385(3) . ?
N7 C29 1.358(4) . ?
N2 C3 1.491(4) . ?
N2 C10 1.493(4) . ?
N2 C2 1.505(4) . ?
N11 C45 1.483(4) . ?
N11 C52 1.488(4) . ?
N11 C44 1.495(4) . ?
N12 C46 1.338(4) . ?
N12 C50 1.346(4) . ?
N1 C20 1.505(4) . ?
N1 C1 1.483(4) . ?
N1 C21 1.479(3) . ?
N3 C4 1.333(4) . ?
N3 C8 1.348(4) . ?
N5 C13 1.335(3) . ?
N5 C17 1.339(3) . ?
N8 C53 1.504(4) . ?
N8 C54 1.484(4) . ?
N8 C34 1.488(4) . ?
N10 C37 1.342(4) . ?
N10 C41 1.345(4) . ?
N9 C36 1.497(4) . ?
N9 C35 1.500(4) . ?
N9 C43 1.488(5) . ?
C61 C65 1.512(4) . ?
C61 C62 1.452(4) . ?
C61 C60 1.347(4) . ?
C26 C27 1.444(4) . ?
C26 C30 1.406(4) . ?
C26 C25 1.406(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.409(4) . ?
C24 C25 1.378(4) . ?
C58 C62 1.411(4) . ?
C58 C57 1.397(4) . ?
C59 C60 1.450(4) . ?
C4 C5 1.398(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.398(4) . ?
C31 C23 1.389(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C62 C63 1.408(4) . ?
C51 C50 1.511(4) . ?
C13 C14 1.378(4) . ?
C13 C12 1.515(4) . ?
C56 C64 1.408(4) . ?
C56 C57 1.388(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.357(4) . ?
C28 C29 1.444(4) . ?
C27 C32 1.500(4) . ?
C64 H64 0.9300 . ?
C64 C63 1.381(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.501(5) . ?
C57 H57 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.512(4) . ?
C55 C54 1.516(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 H25 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.541(4) . ?
C22 C21 1.520(4) . ?
C60 H60 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.387(4) . ?
C49 C48 1.382(5) . ?
C18 C17 1.512(4) . ?
C17 C16 1.388(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.500(5) . ?
C8 C9 1.514(4) . ?
C8 C7 1.373(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C46 C47 1.392(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C37 C36 1.482(5) . ?
C37 C38 1.398(5) . ?
C42 C41 1.509(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.510(5) . ?
C7 H7A 0.9300 . ?
C7 C6 1.390(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C48 H48 0.9300 . ?
C48 C47 1.378(5) . ?
C41 C40 1.373(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.507(5) . ?
C47 H47 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C6 H6A 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.534(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.399(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C38 1.373(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C38 H38 0.9300 . ?

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
O4 Yb1 O1S 79.90(7) . . ?
O4 Yb1 O1 81.45(7) . . ?
O4 Yb1 O2 69.09(7) . . ?
O4 Yb1 N4 132.86(7) . . ?
O4 Yb1 N2 144.71(7) . . ?
O4 Yb1 N1 139.21(7) . . ?
O4 Yb1 N3 90.52(7) . . ?
O4 Yb1 N5 66.66(7) . . ?
O1S Yb1 O1 142.48(7) . . ?
O1S Yb1 O2 131.55(7) . . ?
O1S Yb1 N4 84.87(7) . . ?
O1S Yb1 N2 72.95(7) . . ?
O1S Yb1 N1 140.88(7) . . ?
O1S Yb1 N3 80.69(7) . . ?
O1S Yb1 N5 75.05(7) . . ?
O1 Yb1 O2 68.88(7) . . ?
O1 Yb1 N4 84.41(7) . . ?
O1 Yb1 N2 133.49(7) . . ?
O1 Yb1 N1 64.92(7) . . ?
O1 Yb1 N3 131.78(7) . . ?
O1 Yb1 N5 67.71(7) . . ?
O2 Yb1 N4 143.28(7) . . ?
O2 Yb1 N2 113.93(7) . . ?
O2 Yb1 N1 77.36(7) . . ?
O2 Yb1 N3 63.90(7) . . ?
O2 Yb1 N5 120.98(7) . . ?
N2 Yb1 N4 67.10(8) . . ?
N1 Yb1 N4 68.45(8) . . ?
N1 Yb1 N2 70.53(7) . . ?
N3 Yb1 N4 130.59(8) . . ?
N3 Yb1 N2 63.49(8) . . ?
N3 Yb1 N1 95.08(8) . . ?
N5 Yb1 N4 66.34(7) . . ?
N5 Yb1 N2 124.84(7) . . ?
N5 Yb1 N1 115.91(8) . . ?
N5 Yb1 N3 149.01(8) . . ?
O11 Yb2 O8 81.64(7) . . ?
O11 Yb2 O2S 75.68(8) . . ?
O11 Yb2 O9 69.77(8) . . ?
O11 Yb2 N11 131.05(8) . . ?
O11 Yb2 N12 65.86(8) . . ?
O11 Yb2 N8 141.29(8) . . ?
O11 Yb2 N10 91.96(8) . . ?
O11 Yb2 N9 144.03(8) . . ?
O8 Yb2 O9 68.94(7) . . ?
O8 Yb2 N11 85.35(8) . . ?
O8 Yb2 N12 67.92(7) . . ?
O8 Yb2 N8 65.64(7) . . ?
O8 Yb2 N10 131.48(8) . . ?
O8 Yb2 N9 134.23(8) . . ?
O2S Yb2 O8 143.41(8) . . ?
O2S Yb2 O9 126.46(8) . . ?
O2S Yb2 N11 88.29(9) . . ?
O2S Yb2 N12 76.66(8) . . ?
O2S Yb2 N8 142.96(8) . . ?
O2S Yb2 N10 78.17(8) . . ?
O2S Yb2 N9 73.83(8) . . ?
O9 Yb2 N11 145.05(8) . . ?
O9 Yb2 N12 120.99(8) . . ?
O9 Yb2 N8 79.18(8) . . ?
O9 Yb2 N10 63.82(8) . . ?
O9 Yb2 N9 115.36(8) . . ?
N12 Yb2 N11 65.50(9) . . ?
N12 Yb2 N8 115.52(8) . . ?
N12 Yb2 N10 149.82(8) . . ?
N12 Yb2 N9 123.49(9) . . ?
N8 Yb2 N11 68.54(9) . . ?
N8 Yb2 N9 70.56(8) . . ?
N10 Yb2 N11 130.03(9) . . ?
N10 Yb2 N8 94.62(9) . . ?
N10 Yb2 N9 63.50(9) . . ?
N9 Yb2 N11 66.53(9) . . ?
C51 O11 Yb2 122.44(19) . . ?
C18 O4 Yb1 123.17(17) . . ?
C55 O8 Yb2 119.71(17) . . ?
C22 O1 Yb1 120.38(17) . . ?
C65 O14 C66 110.1(3) . . ?
C9 O2 Yb1 119.16(16) . . ?
C42 O9 Yb2 121.68(18) . . ?
C11 N4 Yb1 115.46(18) . . ?
C19 N4 Yb1 104.10(16) . . ?
C19 N4 C11 109.2(2) . . ?
C19 N4 C12 108.8(2) . . ?
C12 N4 Yb1 110.56(16) . . ?
C12 N4 C11 108.5(2) . . ?
C58 N14 H14A 118.0 . . ?
C59 N14 H14A 118.0 . . ?
C59 N14 C58 124.0(2) . . ?
C32 O7 C33 111.9(3) . . ?
C23 N6 H6 117.2 . . ?
C22 N6 H6 117.2 . . ?
C22 N6 C23 125.7(2) . . ?
C56 N13 H13 116.6 . . ?
C55 N13 H13 116.6 . . ?
C55 N13 C56 126.9(2) . . ?
C30 N7 H7 117.9 . . ?
C29 N7 H7 117.9 . . ?
C29 N7 C30 124.1(2) . . ?
C3 N2 Yb1 110.33(16) . . ?
C3 N2 C10 105.9(2) . . ?
C3 N2 C2 111.0(2) . . ?
C10 N2 Yb1 108.64(17) . . ?
C10 N2 C2 111.1(2) . . ?
C2 N2 Yb1 109.71(16) . . ?
C45 N11 Yb2 110.63(19) . . ?
C45 N11 C52 109.1(3) . . ?
C45 N11 C44 108.3(3) . . ?
C52 N11 Yb2 103.35(18) . . ?
C52 N11 C44 109.7(3) . . ?
C44 N11 Yb2 115.6(2) . . ?
C46 N12 Yb2 122.8(2) . . ?
C46 N12 C50 119.2(3) . . ?
C50 N12 Yb2 114.76(18) . . ?
C20 N1 Yb1 114.55(17) . . ?
C1 N1 Yb1 102.75(16) . . ?
C1 N1 C20 112.6(2) . . ?
C21 N1 Yb1 106.81(16) . . ?
C21 N1 C20 108.9(2) . . ?
C21 N1 C1 110.9(2) . . ?
C4 N3 Yb1 123.65(19) . . ?
C4 N3 C8 118.9(3) . . ?
C8 N3 Yb1 117.21(18) . . ?
C13 N5 Yb1 123.13(18) . . ?
C13 N5 C17 119.3(2) . . ?
C17 N5 Yb1 115.16(17) . . ?
C53 N8 Yb2 114.77(18) . . ?
C54 N8 Yb2 106.51(18) . . ?
C54 N8 C53 108.7(2) . . ?
C54 N8 C34 110.5(2) . . ?
C34 N8 Yb2 103.13(18) . . ?
C34 N8 C53 113.0(3) . . ?
C37 N10 Yb2 122.8(2) . . ?
C37 N10 C41 119.3(3) . . ?
C41 N10 Yb2 117.44(18) . . ?
C36 N9 Yb2 110.6(2) . . ?
C36 N9 C35 110.1(3) . . ?
C35 N9 Yb2 109.50(17) . . ?
C43 N9 Yb2 109.4(2) . . ?
C43 N9 C36 106.2(2) . . ?
C43 N9 C35 111.0(3) . . ?
C62 C61 C65 120.0(2) . . ?
C60 C61 C65 120.2(3) . . ?
C60 C61 C62 119.6(3) . . ?
C30 C26 C27 118.2(2) . . ?
C30 C26 C25 118.0(3) . . ?
C25 C26 C27 123.8(2) . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.1(2) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(2) . . ?
N14 C58 C62 119.1(2) . . ?
N14 C58 C57 119.6(2) . . ?
C57 C58 C62 121.3(2) . . ?
O13 C59 N14 120.0(3) . . ?
O13 C59 C60 123.7(3) . . ?
N14 C59 C60 116.3(2) . . ?
N3 C4 C3 115.1(3) . . ?
N3 C4 C5 121.7(3) . . ?
C5 C4 C3 123.2(3) . . ?
C30 C31 H31 120.5 . . ?
C23 C31 H31 120.5 . . ?
C23 C31 C30 119.1(2) . . ?
O14 C65 C61 111.0(2) . . ?
O14 C65 H65A 109.4 . . ?
O14 C65 H65B 109.4 . . ?
C61 C65 H65A 109.4 . . ?
C61 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C58 C62 C61 118.3(2) . . ?
C63 C62 C61 123.4(2) . . ?
C63 C62 C58 118.3(3) . . ?
O11 C51 C50 115.3(3) . . ?
O12 C51 O11 125.3(3) . . ?
O12 C51 C50 119.4(3) . . ?
N5 C13 C14 121.9(3) . . ?
N5 C13 C12 114.6(3) . . ?
C14 C13 C12 123.4(3) . . ?
C64 C56 N13 122.0(2) . . ?
C57 C56 N13 117.0(2) . . ?
C57 C56 C64 120.9(3) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(3) . . ?
C29 C28 H28 119.2 . . ?
C26 C27 C32 119.7(2) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 C32 120.3(3) . . ?
C56 C64 H64 120.1 . . ?
C63 C64 C56 119.7(3) . . ?
C63 C64 H64 120.1 . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C10 111.9(2) . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C58 C57 H57 120.6 . . ?
C56 C57 C58 118.9(2) . . ?
C56 C57 H57 120.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
O7 C32 C27 108.8(2) . . ?
O7 C32 H32A 109.9 . . ?
O7 C32 H32B 109.9 . . ?
C27 C32 H32A 109.9 . . ?
C27 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N7 C30 C26 119.4(2) . . ?
N7 C30 C31 119.4(2) . . ?
C31 C30 C26 121.2(2) . . ?
O6 C29 N7 120.2(3) . . ?
O6 C29 C28 123.1(3) . . ?
N7 C29 C28 116.7(2) . . ?
C24 C23 N6 122.0(2) . . ?
C31 C23 N6 117.2(2) . . ?
C31 C23 C24 120.8(3) . . ?
N4 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
N4 C19 C20 111.9(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
O8 C55 N13 124.2(3) . . ?
O8 C55 C54 118.9(2) . . ?
N13 C55 C54 116.8(2) . . ?
N1 C20 C19 113.2(2) . . ?
N1 C20 H20A 108.9 . . ?
N1 C20 H20B 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.0(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
O1 C22 N6 123.5(2) . . ?
O1 C22 C21 119.4(2) . . ?
N6 C22 C21 117.1(2) . . ?
C61 C60 C59 122.5(3) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.3(3) . . ?
O5 C18 C17 118.3(2) . . ?
O4 C18 O5 125.5(3) . . ?
O4 C18 C17 116.2(2) . . ?
N5 C17 C18 114.2(2) . . ?
N5 C17 C16 122.7(3) . . ?
C16 C17 C18 123.1(2) . . ?
C64 C63 C62 120.9(3) . . ?
N1 C21 C22 107.5(2) . . ?
N1 C21 H21A 110.2 . . ?
N1 C21 H21B 110.2 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
N11 C45 H45A 109.4 . . ?
N11 C45 H45B 109.4 . . ?
N11 C45 C46 111.4(2) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N3 C8 C9 112.4(2) . . ?
N3 C8 C7 123.2(3) . . ?
C7 C8 C9 124.0(3) . . ?
N4 C12 C13 111.9(2) . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N12 C46 C45 114.4(3) . . ?
N12 C46 C47 121.3(3) . . ?
C47 C46 C45 124.3(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
O3 C9 O2 125.8(3) . . ?
O3 C9 C8 119.2(3) . . ?
O2 C9 C8 115.0(2) . . ?
N2 C10 C11 113.4(2) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N12 C50 C51 114.2(2) . . ?
N12 C50 C49 122.3(3) . . ?
C49 C50 C51 123.4(3) . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
N10 C37 C36 115.9(3) . . ?
N10 C37 C38 120.9(3) . . ?
C38 C37 C36 123.2(3) . . ?
O10 C42 O9 125.6(3) . . ?
O10 C42 C41 119.3(3) . . ?
O9 C42 C41 115.0(3) . . ?
N8 C53 H53A 108.7 . . ?
N8 C53 H53B 108.7 . . ?
N8 C53 C52 114.1(3) . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C8 C7 H7A 121.2 . . ?
C8 C7 C6 117.7(3) . . ?
C6 C7 H7A 121.2 . . ?
N2 C2 C1 114.9(2) . . ?
N2 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N11 C52 C53 111.0(3) . . ?
N11 C52 H52A 109.4 . . ?
N11 C52 H52B 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
N8 C54 C55 107.7(2) . . ?
N8 C54 H54A 110.2 . . ?
N8 C54 H54B 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
N9 C36 H36A 109.3 . . ?
N9 C36 H36B 109.3 . . ?
C37 C36 N9 111.7(2) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C49 C48 H48 120.3 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H48 120.3 . . ?
N10 C41 C42 113.1(3) . . ?
N10 C41 C40 122.7(3) . . ?
C40 C41 C42 124.0(3) . . ?
N11 C44 H44A 109.3 . . ?
N11 C44 H44B 109.3 . . ?
N11 C44 C43 111.6(3) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6A 120.1 . . ?
N9 C35 H35A 108.6 . . ?
N9 C35 H35B 108.6 . . ?
N9 C35 C34 114.6(3) . . ?
H35A C35 H35B 107.6 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C41 C40 H40 120.9 . . ?
C41 C40 C39 118.1(4) . . ?
C39 C40 H40 120.9 . . ?
N8 C34 C35 112.7(3) . . ?
N8 C34 H34A 109.1 . . ?
N8 C34 H34B 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N9 C43 C44 112.7(3) . . ?
N9 C43 H43A 109.0 . . ?
N9 C43 H43B 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.3 . . ?
O14 C66 H66A 109.5 . . ?
O14 C66 H66B 109.5 . . ?
O14 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?

_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 -0.430 0.000 1001.8 374.5 37.5(H20)

_olex2_submission_special_instructions 'No special instructions were received'
