# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ybsalen
_database_code_depnum_ccdc_archive 'CCDC 1537230'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56 N6 O13 Yb2'
_chemical_formula_weight         1487.24

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

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

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

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

_cell_length_a                   13.1157(5)
_cell_length_b                   19.4737(7)
_cell_length_c                   23.2334(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.043(2)
_cell_angle_gamma                90
_cell_volume                     5860.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19852
_cell_measurement_theta_min      3.0120
_cell_measurement_theta_max      32.5660

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.244
_shelx_estimated_absorpt_T_min   0.357
_shelx_estimated_absorpt_T_max   0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32714
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14043
_reflns_number_gt                11638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.5045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14043
_refine_ls_number_parameters     800
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.42396(2) 0.46176(2) 0.74975(2) 0.01101(3) Uani 1 1 d . . . . .
Yb2 Yb 0.53956(2) 0.28785(2) 0.72614(2) 0.01217(3) Uani 1 1 d . . . . .
O1 O 0.28294(14) 0.41375(9) 0.70418(8) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.15155(15) 0.30343(10) 0.68171(10) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.32568(14) 0.47385(9) 0.81630(8) 0.0168(4) Uani 1 1 d . . . . .
O4 O 0.24270(16) 0.42265(10) 0.90159(9) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.49096(13) 0.39506(9) 0.68453(7) 0.0123(4) Uani 1 1 d . . . . .
O6 O 0.39390(14) 0.35384(9) 0.57952(8) 0.0174(4) Uani 1 1 d . . . . .
O7 O 0.47074(13) 0.35582(9) 0.78998(7) 0.0128(4) Uani 1 1 d . . . . .
O8 O 0.38618(15) 0.23703(9) 0.80298(8) 0.0206(4) Uani 1 1 d . . . . .
O9 O 0.55416(14) 0.17755(9) 0.73887(8) 0.0165(4) Uani 1 1 d . . . . .
O10 O 0.47882(16) 0.05320(10) 0.71750(9) 0.0269(5) Uani 1 1 d . . . . .
O11 O 0.58392(13) 0.27111(9) 0.64067(7) 0.0142(4) Uani 1 1 d . . . . .
O12 O 0.54766(15) 0.23682(10) 0.52187(8) 0.0248(4) Uani 1 1 d . . . . .
N1 N 0.35922(16) 0.53456(11) 0.66303(9) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.41283(16) 0.58604(11) 0.76767(9) 0.0142(4) Uani 1 1 d . . . . .
N3 N 0.59824(16) 0.50922(11) 0.73894(9) 0.0131(4) Uani 1 1 d . . . . .
N4 N 0.54780(16) 0.47735(10) 0.84109(9) 0.0136(4) Uani 1 1 d . . . . .
N5 N 0.65904(16) 0.26846(11) 0.81716(9) 0.0158(5) Uani 1 1 d . . . . .
N6 N 0.71223(16) 0.33959(11) 0.73037(9) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.2216(2) 0.41262(14) 0.65506(12) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.1499(2) 0.35687(15) 0.64221(13) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.0850(2) 0.35285(17) 0.58960(14) 0.0300(7) Uani 1 1 d . . . . .
H3A H 0.0403 0.3145 0.5818 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0839(2) 0.40433(17) 0.54742(14) 0.0321(8) Uani 1 1 d . . . . .
H4A H 0.0386 0.4009 0.5114 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1489(2) 0.45991(16) 0.55866(13) 0.0281(7) Uani 1 1 d . . . . .
H5A H 0.1468 0.4955 0.5305 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2190(2) 0.46476(15) 0.61163(12) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.2845(2) 0.52429(14) 0.62028(11) 0.0175(6) Uani 1 1 d . . . . .
H7A H 0.2717 0.5596 0.5918 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4137(2) 0.59803(13) 0.66567(11) 0.0162(5) Uani 1 1 d . . . . .
C9 C 0.4407(2) 0.63220(14) 0.61755(12) 0.0216(6) Uani 1 1 d . . . . .
H9A H 0.4193 0.6145 0.5795 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4991(2) 0.69244(15) 0.62513(13) 0.0272(7) Uani 1 1 d . . . . .
H10A H 0.5170 0.7158 0.5922 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5310(2) 0.71796(14) 0.68058(13) 0.0257(6) Uani 1 1 d . . . . .
H11A H 0.5717 0.7585 0.6857 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5039(2) 0.68442(13) 0.72929(13) 0.0210(6) Uani 1 1 d . . . . .
H12A H 0.5261 0.7022 0.7673 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4444(2) 0.62512(13) 0.72199(12) 0.0165(5) Uani 1 1 d . . . . .
C14 C 0.3843(2) 0.61768(13) 0.81153(12) 0.0169(5) Uani 1 1 d . . . . .
H14A H 0.3893 0.6663 0.8119 0.020 Uiso 1 1 calc R U . . .
C15 C 0.3455(2) 0.58574(14) 0.85989(11) 0.0179(5) Uani 1 1 d . . . . .
C16 C 0.3280(2) 0.62846(16) 0.90691(12) 0.0260(7) Uani 1 1 d . . . . .
H16A H 0.3456 0.6758 0.9067 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2863(2) 0.60226(17) 0.95239(13) 0.0315(7) Uani 1 1 d . . . . .
H17A H 0.2761 0.6312 0.9839 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2582(2) 0.53234(17) 0.95271(13) 0.0282(7) Uani 1 1 d . . . . .
H18A H 0.2297 0.5143 0.9847 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2718(2) 0.48992(16) 0.90705(12) 0.0223(6) Uani 1 1 d . . . . .
C20 C 0.31728(19) 0.51516(14) 0.85894(11) 0.0159(5) Uani 1 1 d . . . . .
C21 C 0.1293(3) 0.32284(16) 0.73818(15) 0.0343(8) Uani 1 1 d . . . . .
H21A H 0.1403 0.2833 0.7646 0.052 Uiso 1 1 calc R U . . .
H21B H 0.0573 0.3380 0.7346 0.052 Uiso 1 1 calc R U . . .
H21C H 0.1751 0.3604 0.7538 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1884(3) 0.39488(18) 0.94457(15) 0.0395(8) Uani 1 1 d . . . . .
H22A H 0.1699 0.3470 0.9348 0.059 Uiso 1 1 calc R U . . .
H22B H 0.1255 0.4217 0.9457 0.059 Uiso 1 1 calc R U . . .
H22C H 0.2324 0.3967 0.9828 0.059 Uiso 1 1 calc R U . . .
C23 C 0.52216(19) 0.42016(12) 0.63672(11) 0.0117(5) Uani 1 1 d . . . . .
C24 C 0.4776(2) 0.39670(13) 0.58093(11) 0.0152(5) Uani 1 1 d . . . . .
C25 C 0.5188(2) 0.41577(13) 0.53168(11) 0.0176(5) Uani 1 1 d . . . . .
H25A H 0.4891 0.3986 0.4945 0.021 Uiso 1 1 calc R U . . .
C26 C 0.6040(2) 0.46013(13) 0.53644(11) 0.0193(6) Uani 1 1 d . . . . .
H26A H 0.6337 0.4713 0.5029 0.023 Uiso 1 1 calc R U . . .
C27 C 0.6441(2) 0.48725(14) 0.58958(12) 0.0175(5) Uani 1 1 d . . . . .
H27A H 0.7006 0.5182 0.5926 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6019(2) 0.46957(13) 0.63980(11) 0.0145(5) Uani 1 1 d . . . . .
C29 C 0.6437(2) 0.50418(13) 0.69382(11) 0.0153(5) Uani 1 1 d . . . . .
H29A H 0.7099 0.5247 0.6960 0.018 Uiso 1 1 calc R U . . .
C30 C 0.64444(19) 0.54979(12) 0.78714(11) 0.0141(5) Uani 1 1 d . . . . .
C31 C 0.7128(2) 0.60418(14) 0.78335(12) 0.0195(6) Uani 1 1 d . . . . .
H31A H 0.7363 0.6135 0.7475 0.023 Uiso 1 1 calc R U . . .
C32 C 0.7461(2) 0.64448(15) 0.83192(13) 0.0255(6) Uani 1 1 d . . . . .
H32A H 0.7946 0.6802 0.8296 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7091(2) 0.63287(15) 0.88372(13) 0.0262(7) Uani 1 1 d . . . . .
H33A H 0.7292 0.6625 0.9160 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6429(2) 0.57823(14) 0.88890(12) 0.0204(6) Uani 1 1 d . . . . .
H34A H 0.6183 0.5701 0.9246 0.024 Uiso 1 1 calc R U . . .
C35 C 0.61304(19) 0.53552(13) 0.84092(11) 0.0158(5) Uani 1 1 d . . . . .
C36 C 0.5499(2) 0.44283(13) 0.88866(11) 0.0147(5) Uani 1 1 d . . . . .
H36A H 0.5913 0.4599 0.9229 0.018 Uiso 1 1 calc R U . . .
C37 C 0.49296(19) 0.37949(13) 0.89346(11) 0.0152(5) Uani 1 1 d . . . . .
C38 C 0.4790(2) 0.35706(14) 0.94924(12) 0.0204(6) Uani 1 1 d . . . . .
H38A H 0.5032 0.3847 0.9822 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4310(2) 0.29611(15) 0.95670(12) 0.0229(6) Uani 1 1 d . . . . .
H39A H 0.4207 0.2821 0.9946 0.027 Uiso 1 1 calc R U . . .
C40 C 0.3968(2) 0.25423(14) 0.90841(12) 0.0212(6) Uani 1 1 d . . . . .
H40A H 0.3633 0.2119 0.9135 0.025 Uiso 1 1 calc R U . . .
C41 C 0.4121(2) 0.27464(13) 0.85321(11) 0.0156(5) Uani 1 1 d . . . . .
C42 C 0.45822(19) 0.33865(13) 0.84403(11) 0.0136(5) Uani 1 1 d . . . . .
C43 C 0.3392(2) 0.33598(16) 0.52382(12) 0.0239(6) Uani 1 1 d . . . . .
H43A H 0.2762 0.3110 0.5285 0.036 Uiso 1 1 calc R U . . .
H43B H 0.3829 0.3068 0.5034 0.036 Uiso 1 1 calc R U . . .
H43C H 0.3209 0.3778 0.5011 0.036 Uiso 1 1 calc R U . . .
C44 C 0.3344(2) 0.17289(14) 0.80790(13) 0.0255(6) Uani 1 1 d . . . . .
H44A H 0.2683 0.1813 0.8213 0.038 Uiso 1 1 calc R U . . .
H44B H 0.3775 0.1434 0.8360 0.038 Uiso 1 1 calc R U . . .
H44C H 0.3221 0.1502 0.7698 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5632(2) 0.13403(14) 0.78242(12) 0.0178(5) Uani 1 1 d . . . . .
C46 C 0.5224(2) 0.06611(14) 0.77345(13) 0.0220(6) Uani 1 1 d . . . . .
C47 C 0.5254(2) 0.02142(15) 0.81985(14) 0.0264(7) Uani 1 1 d . . . . .
H47A H 0.4951 -0.0228 0.8134 0.032 Uiso 1 1 calc R U . . .
C48 C 0.5717(2) 0.03952(16) 0.87589(14) 0.0295(7) Uani 1 1 d . . . . .
H48A H 0.5723 0.0082 0.9073 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6164(2) 0.10298(16) 0.88525(13) 0.0255(6) Uani 1 1 d . . . . .
H49A H 0.6500 0.1149 0.9232 0.031 Uiso 1 1 calc R U . . .
C50 C 0.6134(2) 0.15116(14) 0.83931(12) 0.0192(6) Uani 1 1 d . . . . .
C51 C 0.6669(2) 0.21528(14) 0.85153(11) 0.0180(5) Uani 1 1 d . . . . .
H51A H 0.7118 0.2191 0.8877 0.022 Uiso 1 1 calc R U . . .
C52 C 0.7240(2) 0.32624(14) 0.83372(11) 0.0168(5) Uani 1 1 d . . . . .
C53 C 0.7594(2) 0.34686(15) 0.89081(12) 0.0212(6) Uani 1 1 d . . . . .
H53A H 0.7406 0.3215 0.9224 0.025 Uiso 1 1 calc R U . . .
C54 C 0.8221(2) 0.40438(15) 0.90170(12) 0.0243(6) Uani 1 1 d . . . . .
H54A H 0.8468 0.4178 0.9407 0.029 Uiso 1 1 calc R U . . .
C55 C 0.8485(2) 0.44209(15) 0.85583(13) 0.0245(6) Uani 1 1 d . . . . .
H55A H 0.8906 0.4818 0.8635 0.029 Uiso 1 1 calc R U . . .
C56 C 0.8141(2) 0.42234(14) 0.79872(12) 0.0204(6) Uani 1 1 d . . . . .
H56A H 0.8327 0.4484 0.7674 0.024 Uiso 1 1 calc R U . . .
C57 C 0.75194(19) 0.36418(13) 0.78722(11) 0.0150(5) Uani 1 1 d . . . . .
C58 C 0.7687(2) 0.34635(13) 0.68958(12) 0.0166(5) Uani 1 1 d . . . . .
H58A H 0.8339 0.3678 0.7006 0.020 Uiso 1 1 calc R U . . .
C59 C 0.7439(2) 0.32518(13) 0.62962(12) 0.0168(5) Uani 1 1 d . . . . .
C60 C 0.8144(2) 0.34287(14) 0.59251(12) 0.0206(6) Uani 1 1 d . . . . .
H60A H 0.8751 0.3675 0.6077 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7972(2) 0.32510(14) 0.53420(12) 0.0221(6) Uani 1 1 d . . . . .
H61A H 0.8449 0.3380 0.5093 0.026 Uiso 1 1 calc R U . . .
C62 C 0.7083(2) 0.28789(14) 0.51247(12) 0.0208(6) Uani 1 1 d . . . . .
H62A H 0.6963 0.2752 0.4725 0.025 Uiso 1 1 calc R U . . .
C63 C 0.6377(2) 0.26926(14) 0.54789(12) 0.0183(6) Uani 1 1 d . . . . .
C64 C 0.6520(2) 0.28802(13) 0.60783(11) 0.0147(5) Uani 1 1 d . . . . .
C65 C 0.4263(2) -0.01101(15) 0.70687(16) 0.0332(8) Uani 1 1 d . . . . .
H65A H 0.3974 -0.0146 0.6654 0.050 Uiso 1 1 calc R U . . .
H65B H 0.3705 -0.0138 0.7303 0.050 Uiso 1 1 calc R U . . .
H65C H 0.4752 -0.0487 0.7176 0.050 Uiso 1 1 calc R U . . .
C66 C 0.5204(2) 0.17354(16) 0.54740(13) 0.0304(7) Uani 1 1 d . . . . .
H66A H 0.4559 0.1560 0.5253 0.046 Uiso 1 1 calc R U . . .
H66B H 0.5112 0.1817 0.5879 0.046 Uiso 1 1 calc R U . . .
H66C H 0.5755 0.1398 0.5464 0.046 Uiso 1 1 calc R U . . .
O1S O 0.37386(17) 0.25494(13) 0.67340(10) 0.0347(5) Uani 1 1 d D . . . .
H1 H 0.3704(18) 0.2774(10) 0.6364(4) 0.042 Uiso 1 1 d D U . . .
H2 H 0.361(2) 0.2076(3) 0.6639(9) 0.042 Uiso 0.44(4) 1 d D U P A 1
H2' H 0.3133(12) 0.2701(13) 0.6880(9) 0.042 Uiso 0.56(4) 1 d D U P A 2


_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 O3 2.1759(18) . ?
Yb1 O1 2.1910(17) . ?
Yb1 O5 2.2747(17) . ?
Yb1 O7 2.3078(17) . ?
Yb1 N2 2.464(2) . ?
Yb1 N4 2.480(2) . ?
Yb1 N1 2.500(2) . ?
Yb1 N3 2.515(2) . ?
Yb1 C23 3.205(2) . ?
Yb1 Yb2 3.78559(18) . ?
Yb2 O9 2.1724(18) . ?
Yb2 O11 2.1799(17) . ?
Yb2 O7 2.2776(17) . ?
Yb2 O5 2.3466(17) . ?
Yb2 O1S 2.408(2) . ?
Yb2 N5 2.455(2) . ?
Yb2 N6 2.467(2) . ?
Yb2 O8 3.056(2) . ?
O1 C1 1.289(3) . ?
O2 C2 1.385(4) . ?
O2 C21 1.439(4) . ?
O3 C20 1.294(3) . ?
O4 C19 1.365(4) . ?
O4 C22 1.421(3) . ?
O5 C23 1.335(3) . ?
O6 C24 1.376(3) . ?
O6 C43 1.421(3) . ?
O7 C42 1.334(3) . ?
O8 C41 1.374(3) . ?
O8 C44 1.435(3) . ?
O9 C45 1.311(3) . ?
O10 C46 1.359(3) . ?
O10 C65 1.430(3) . ?
O11 C64 1.305(3) . ?
O12 C63 1.391(3) . ?
O12 C66 1.437(4) . ?
N1 C7 1.297(3) . ?
N1 C8 1.424(3) . ?
N2 C14 1.295(3) . ?
N2 C13 1.420(3) . ?
N3 C29 1.289(3) . ?
N3 C30 1.425(3) . ?
N4 C36 1.290(3) . ?
N4 C35 1.420(3) . ?
N5 C51 1.302(3) . ?
N5 C52 1.428(3) . ?
N6 C58 1.297(3) . ?
N6 C57 1.424(3) . ?
C1 C6 1.428(4) . ?
C1 C2 1.437(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.400(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.419(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.438(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(4) . ?
C8 C13 1.410(4) . ?
C9 C10 1.397(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12A 0.9500 . ?
C14 C15 1.445(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.420(4) . ?
C15 C20 1.423(4) . ?
C16 C17 1.363(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.411(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.434(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.415(3) . ?
C23 C24 1.411(3) . ?
C24 C25 1.390(4) . ?
C25 C26 1.402(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.410(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.454(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.399(4) . ?
C30 C35 1.404(4) . ?
C31 C32 1.388(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.397(4) . ?
C34 H34A 0.9500 . ?
C36 C37 1.455(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.407(4) . ?
C37 C42 1.412(4) . ?
C38 C39 1.367(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.402(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.416(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.421(4) . ?
C45 C46 1.429(4) . ?
C46 C47 1.381(4) . ?
C47 C48 1.393(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.370(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.417(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.439(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.394(4) . ?
C52 C57 1.404(4) . ?
C53 C54 1.389(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.382(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.387(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.396(4) . ?
C56 H56A 0.9500 . ?
C58 C59 1.440(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.403(4) . ?
C59 C64 1.429(4) . ?
C60 C61 1.382(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.397(4) . ?
C61 H61A 0.9500 . ?
C62 C63 1.381(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.423(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1S H1 0.9580(10) . ?
O1S H2 0.9580(10) . ?
O1S H2' 0.9580(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Yb1 O1 80.81(7) . . ?
O3 Yb1 O5 150.37(6) . . ?
O1 Yb1 O5 79.60(6) . . ?
O3 Yb1 O7 87.62(6) . . ?
O1 Yb1 O7 87.99(6) . . ?
O5 Yb1 O7 69.72(6) . . ?
O3 Yb1 N2 73.51(7) . . ?
O1 Yb1 N2 115.65(7) . . ?
O5 Yb1 N2 135.46(7) . . ?
O7 Yb1 N2 145.96(6) . . ?
O3 Yb1 N4 76.12(7) . . ?
O1 Yb1 N4 148.80(7) . . ?
O5 Yb1 N4 111.74(6) . . ?
O7 Yb1 N4 70.50(6) . . ?
N2 Yb1 N4 77.49(7) . . ?
O3 Yb1 N1 110.31(7) . . ?
O1 Yb1 N1 72.46(7) . . ?
O5 Yb1 N1 84.54(6) . . ?
O7 Yb1 N1 150.25(6) . . ?
N2 Yb1 N1 63.74(7) . . ?
N4 Yb1 N1 135.55(7) . . ?
O3 Yb1 N3 132.88(7) . . ?
O1 Yb1 N3 145.10(7) . . ?
O5 Yb1 N3 72.00(6) . . ?
O7 Yb1 N3 100.43(6) . . ?
N2 Yb1 N3 74.62(7) . . ?
N4 Yb1 N3 63.71(7) . . ?
N1 Yb1 N3 84.84(7) . . ?
O3 Yb1 C23 165.64(7) . . ?
O1 Yb1 C23 85.04(7) . . ?
O5 Yb1 C23 20.42(6) . . ?
O7 Yb1 C23 89.45(6) . . ?
N2 Yb1 C23 115.39(7) . . ?
N4 Yb1 C23 116.01(7) . . ?
N1 Yb1 C23 67.20(6) . . ?
N3 Yb1 C23 61.48(7) . . ?
O3 Yb1 Yb2 119.69(5) . . ?
O1 Yb1 Yb2 82.83(5) . . ?
O5 Yb1 Yb2 35.63(4) . . ?
O7 Yb1 Yb2 34.10(4) . . ?
N2 Yb1 Yb2 159.87(5) . . ?
N4 Yb1 Yb2 90.58(5) . . ?
N1 Yb1 Yb2 118.92(5) . . ?
N3 Yb1 Yb2 85.60(5) . . ?
C23 Yb1 Yb2 55.50(4) . . ?
O9 Yb2 O11 86.89(6) . . ?
O9 Yb2 O7 121.43(6) . . ?
O11 Yb2 O7 150.46(6) . . ?
O9 Yb2 O5 161.47(6) . . ?
O11 Yb2 O5 81.47(6) . . ?
O7 Yb2 O5 68.99(6) . . ?
O9 Yb2 O1S 81.92(8) . . ?
O11 Yb2 O1S 81.10(7) . . ?
O7 Yb2 O1S 93.89(7) . . ?
O5 Yb2 O1S 82.07(7) . . ?
O9 Yb2 N5 72.54(7) . . ?
O11 Yb2 N5 122.41(7) . . ?
O7 Yb2 N5 78.06(6) . . ?
O5 Yb2 N5 125.94(7) . . ?
O1S Yb2 N5 143.15(8) . . ?
O9 Yb2 N6 109.74(7) . . ?
O11 Yb2 N6 73.89(7) . . ?
O7 Yb2 N6 101.07(7) . . ?
O5 Yb2 N6 80.86(6) . . ?
O1S Yb2 N6 151.47(7) . . ?
N5 Yb2 N6 64.58(7) . . ?
O9 Yb2 O8 69.66(6) . . ?
O11 Yb2 O8 141.09(6) . . ?
O7 Yb2 O8 56.17(5) . . ?
O5 Yb2 O8 111.57(5) . . ?
O1S Yb2 O8 65.60(6) . . ?
N5 Yb2 O8 80.60(6) . . ?
N6 Yb2 O8 142.51(6) . . ?
O9 Yb2 Yb1 153.32(5) . . ?
O11 Yb2 Yb1 115.85(4) . . ?
O7 Yb2 Yb1 34.61(4) . . ?
O5 Yb2 Yb1 34.38(4) . . ?
O1S Yb2 Yb1 87.81(6) . . ?
N5 Yb2 Yb1 103.22(5) . . ?
N6 Yb2 Yb1 90.85(5) . . ?
O8 Yb2 Yb1 83.67(3) . . ?
C1 O1 Yb1 142.86(17) . . ?
C2 O2 C21 115.0(2) . . ?
C20 O3 Yb1 137.94(17) . . ?
C19 O4 C22 117.6(2) . . ?
C23 O5 Yb1 123.10(14) . . ?
C23 O5 Yb2 124.72(14) . . ?
Yb1 O5 Yb2 109.99(7) . . ?
C24 O6 C43 117.2(2) . . ?
C42 O7 Yb2 125.96(15) . . ?
C42 O7 Yb1 122.75(15) . . ?
Yb2 O7 Yb1 111.29(7) . . ?
C41 O8 C44 116.9(2) . . ?
C41 O8 Yb2 103.06(15) . . ?
C44 O8 Yb2 133.75(16) . . ?
C45 O9 Yb2 137.70(17) . . ?
C46 O10 C65 116.5(2) . . ?
C64 O11 Yb2 143.15(16) . . ?
C63 O12 C66 117.4(2) . . ?
C7 N1 C8 118.7(2) . . ?
C7 N1 Yb1 130.53(18) . . ?
C8 N1 Yb1 110.67(15) . . ?
C14 N2 C13 119.2(2) . . ?
C14 N2 Yb1 129.21(18) . . ?
C13 N2 Yb1 111.61(16) . . ?
C29 N3 C30 119.2(2) . . ?
C29 N3 Yb1 126.69(17) . . ?
C30 N3 Yb1 113.97(16) . . ?
C36 N4 C35 119.1(2) . . ?
C36 N4 Yb1 126.29(17) . . ?
C35 N4 Yb1 114.15(15) . . ?
C51 N5 C52 118.4(2) . . ?
C51 N5 Yb2 128.97(18) . . ?
C52 N5 Yb2 112.59(16) . . ?
C58 N6 C57 118.4(2) . . ?
C58 N6 Yb2 129.64(17) . . ?
C57 N6 Yb2 111.95(16) . . ?
O1 C1 C6 123.8(2) . . ?
O1 C1 C2 119.6(3) . . ?
C6 C1 C2 116.6(2) . . ?
C3 C2 O2 119.3(3) . . ?
C3 C2 C1 121.3(3) . . ?
O2 C2 C1 119.2(2) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 117.8(3) . . ?
C1 C6 C7 121.8(2) . . ?
N1 C7 C6 126.5(2) . . ?
N1 C7 H7A 116.8 . . ?
C6 C7 H7A 116.8 . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 N1 124.7(2) . . ?
C13 C8 N1 115.7(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 119.8(2) . . ?
C12 C13 N2 125.4(2) . . ?
C8 C13 N2 114.8(2) . . ?
N2 C14 C15 126.0(2) . . ?
N2 C14 H14A 117.0 . . ?
C15 C14 H14A 117.0 . . ?
C16 C15 C20 120.3(3) . . ?
C16 C15 C14 117.7(3) . . ?
C20 C15 C14 121.8(2) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
O4 C19 C18 125.4(3) . . ?
O4 C19 C20 113.6(2) . . ?
C18 C19 C20 121.0(3) . . ?
O3 C20 C15 124.0(2) . . ?
O3 C20 C19 118.7(2) . . ?
C15 C20 C19 117.3(2) . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C28 121.8(2) . . ?
O5 C23 C24 120.6(2) . . ?
C28 C23 C24 117.6(2) . . ?
O5 C23 Yb1 36.48(10) . . ?
C28 C23 Yb1 100.12(15) . . ?
C24 C23 Yb1 132.28(17) . . ?
O6 C24 C25 123.7(2) . . ?
O6 C24 C23 115.6(2) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 C29 117.2(2) . . ?
C23 C28 C29 122.3(2) . . ?
N3 C29 C28 125.3(2) . . ?
N3 C29 H29A 117.4 . . ?
C28 C29 H29A 117.4 . . ?
C31 C30 C35 119.1(2) . . ?
C31 C30 N3 124.6(2) . . ?
C35 C30 N3 116.2(2) . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C30 120.5(2) . . ?
C34 C35 N4 124.5(2) . . ?
C30 C35 N4 114.9(2) . . ?
N4 C36 C37 124.4(2) . . ?
N4 C36 H36A 117.8 . . ?
C37 C36 H36A 117.8 . . ?
C38 C37 C42 120.1(2) . . ?
C38 C37 C36 118.5(2) . . ?
C42 C37 C36 121.3(2) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
O8 C41 C40 125.5(2) . . ?
O8 C41 C42 113.3(2) . . ?
C40 C41 C42 121.2(2) . . ?
O7 C42 C37 123.5(2) . . ?
O7 C42 C41 118.7(2) . . ?
C37 C42 C41 117.7(2) . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 C50 122.6(2) . . ?
O9 C45 C46 120.0(2) . . ?
C50 C45 C46 117.4(2) . . ?
O10 C46 C47 125.9(3) . . ?
O10 C46 C45 113.7(2) . . ?
C47 C46 C45 120.4(3) . . ?
C46 C47 C48 121.6(3) . . ?
C46 C47 H47A 119.2 . . ?
C48 C47 H47A 119.2 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C48 C49 C50 121.1(3) . . ?
C48 C49 H49A 119.4 . . ?
C50 C49 H49A 119.4 . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 C51 118.1(3) . . ?
C45 C50 C51 121.8(2) . . ?
N5 C51 C50 125.5(2) . . ?
N5 C51 H51A 117.3 . . ?
C50 C51 H51A 117.3 . . ?
C53 C52 C57 119.5(2) . . ?
C53 C52 N5 125.4(2) . . ?
C57 C52 N5 115.1(2) . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C57 120.0(3) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C56 C57 C52 119.6(2) . . ?
C56 C57 N6 124.6(2) . . ?
C52 C57 N6 115.8(2) . . ?
N6 C58 C59 127.6(2) . . ?
N6 C58 H58A 116.2 . . ?
C59 C58 H58A 116.2 . . ?
C60 C59 C64 120.5(2) . . ?
C60 C59 C58 117.0(2) . . ?
C64 C59 C58 122.5(2) . . ?
C61 C60 C59 121.3(3) . . ?
C61 C60 H60A 119.4 . . ?
C59 C60 H60A 119.4 . . ?
C60 C61 C62 118.9(3) . . ?
C60 C61 H61A 120.6 . . ?
C62 C61 H61A 120.6 . . ?
C63 C62 C61 121.4(3) . . ?
C63 C62 H62A 119.3 . . ?
C61 C62 H62A 119.3 . . ?
C62 C63 O12 117.6(2) . . ?
C62 C63 C64 121.2(3) . . ?
O12 C63 C64 121.0(2) . . ?
O11 C64 C63 120.7(2) . . ?
O11 C64 C59 122.5(2) . . ?
C63 C64 C59 116.8(2) . . ?
O10 C65 H65A 109.5 . . ?
O10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Yb2 O1S H1 104.3(15) . . ?
Yb2 O1S H2 119.2(18) . . ?
H1 O1S H2 104.51(15) . . ?
Yb2 O1S H2' 118.1(16) . . ?
H1 O1S H2' 104.51(15) . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_ybznmaxoch3
_database_code_depnum_ccdc_archive 'CCDC 1537231'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 F24 N6 O14 Yb2 Zn2'
_chemical_formula_weight         2009.86

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.4896(2)
_cell_length_b                   21.0187(2)
_cell_length_c                   22.5205(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.7990(10)
_cell_angle_gamma                90
_cell_volume                     6898.60(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59506
_cell_measurement_theta_min      3.2200
_cell_measurement_theta_max      32.4110

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             3912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.505
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.37.35, Agilent Technologies.
Numerical absorption correction based on gaussian integration
over a multifaceted crystal model.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142215
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21020
_reflns_number_gt                18413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis Pro'
_computing_cell_refinement       'CrysAlis Pro'
_computing_data_reduction        'CrysAlis Pro'
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+6.0594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21020
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.74620(2) 0.52801(2) 0.21147(2) 0.01317(2) Uani 1 1 d . . . . .
Zn1 Zn 0.95533(2) 0.46713(2) 0.28191(2) 0.01497(4) Uani 1 1 d . . . . .
O1 O 0.89201(10) 0.55194(7) 0.27269(7) 0.0168(3) Uani 1 1 d . . . . .
O2 O 0.76838(10) 0.62888(7) 0.27791(7) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.85111(10) 0.45862(7) 0.19855(6) 0.0164(3) Uani 1 1 d . . . . .
O4 O 0.68309(10) 0.43940(7) 0.13571(7) 0.0177(3) Uani 1 1 d . . . . .
N1 N 1.07877(11) 0.51192(8) 0.32145(8) 0.0166(3) Uani 1 1 d . . . . .
N2 N 1.03289(12) 0.41013(8) 0.24599(8) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.92237(13) 0.59895(9) 0.31342(9) 0.0146(3) Uani 1 1 d . . . . .
C2 C 0.85604(14) 0.64358(9) 0.31755(9) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.87945(15) 0.69398(10) 0.35882(10) 0.0199(4) Uani 1 1 d . . . . .
H3A H 0.8339 0.7230 0.3616 0.024 Uiso 1 1 calc R U . . .
C4 C 0.97176(15) 0.70207(10) 0.39690(10) 0.0218(4) Uani 1 1 d . . . . .
H4A H 0.9886 0.7367 0.4257 0.026 Uiso 1 1 calc R U . . .
C5 C 1.03789(15) 0.66036(10) 0.39282(10) 0.0203(4) Uani 1 1 d . . . . .
H5A H 1.1001 0.6671 0.4182 0.024 Uiso 1 1 calc R U . . .
C6 C 1.01476(14) 0.60757(9) 0.35141(9) 0.0168(4) Uani 1 1 d . . . . .
C7 C 1.08931(14) 0.56628(10) 0.34942(9) 0.0185(4) Uani 1 1 d . . . . .
H7A H 1.1503 0.5805 0.3703 0.022 Uiso 1 1 calc R U . . .
C8 C 1.15248(14) 0.47298(10) 0.31910(10) 0.0177(4) Uani 1 1 d . . . . .
C9 C 1.24465(14) 0.48379(11) 0.35448(11) 0.0229(4) Uani 1 1 d . . . . .
H9A H 1.2613 0.5192 0.3822 0.028 Uiso 1 1 calc R U . . .
C10 C 1.31200(15) 0.44275(12) 0.34908(12) 0.0275(5) Uani 1 1 d . . . . .
H10A H 1.3747 0.4507 0.3726 0.033 Uiso 1 1 calc R U . . .
C11 C 1.28820(15) 0.39040(12) 0.30951(11) 0.0268(5) Uani 1 1 d . . . . .
H11A H 1.3347 0.3625 0.3064 0.032 Uiso 1 1 calc R U . . .
C12 C 1.19704(15) 0.37837(11) 0.27441(11) 0.0228(4) Uani 1 1 d . . . . .
H12A H 1.1813 0.3423 0.2474 0.027 Uiso 1 1 calc R U . . .
C13 C 1.12819(14) 0.41938(10) 0.27881(10) 0.0177(4) Uani 1 1 d . . . . .
C14 C 1.00036(14) 0.36950(10) 0.20091(10) 0.0189(4) Uani 1 1 d . . . . .
H14A H 1.0428 0.3438 0.1895 0.023 Uiso 1 1 calc R U . . .
C15 C 0.90309(14) 0.36039(9) 0.16634(9) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.83458(14) 0.40450(9) 0.16738(9) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.74208(14) 0.39202(9) 0.13030(9) 0.0160(4) Uani 1 1 d . . . . .
C18 C 0.71737(15) 0.33854(10) 0.09310(10) 0.0200(4) Uani 1 1 d . . . . .
H18A H 0.6550 0.3310 0.0685 0.024 Uiso 1 1 calc R U . . .
C19 C 0.78632(16) 0.29504(10) 0.09214(10) 0.0222(4) Uani 1 1 d . . . . .
H19A H 0.7702 0.2579 0.0667 0.027 Uiso 1 1 calc R U . . .
C20 C 0.87635(16) 0.30589(10) 0.12755(10) 0.0214(4) Uani 1 1 d . . . . .
H20A H 0.9218 0.2762 0.1260 0.026 Uiso 1 1 calc R U . . .
C21 C 0.69602(15) 0.67122(10) 0.28005(11) 0.0237(4) Uani 1 1 d . . . . .
H21A H 0.7083 0.7142 0.2680 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6935 0.6720 0.3229 0.036 Uiso 1 1 calc R U . . .
H21C H 0.6372 0.6562 0.2506 0.036 Uiso 1 1 calc R U . . .
C22 C 0.59116(14) 0.43951(11) 0.09055(10) 0.0231(4) Uani 1 1 d . . . . .
H22A H 0.5600 0.4000 0.0945 0.035 Uiso 1 1 calc R U . . .
H22B H 0.5938 0.4427 0.0478 0.035 Uiso 1 1 calc R U . . .
H22C H 0.5572 0.4759 0.0987 0.035 Uiso 1 1 calc R U . . .
O5 O 0.91186(10) 0.42189(7) 0.34080(7) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.95813(14) 0.37108(10) 0.37469(10) 0.0190(4) Uani 1 1 d . . . . .
H23A H 0.9986 0.3534 0.3523 0.023 Uiso 1 1 calc R U . . .
C24 C 1.01879(19) 0.39202(13) 0.43996(12) 0.0345(6) Uani 1 1 d . . . . .
F1 F 1.08046(14) 0.43378(10) 0.43328(9) 0.0742(8) Uani 1 1 d . . . . .
F2 F 0.97357(18) 0.41996(10) 0.47250(8) 0.0737(7) Uani 1 1 d . . . . .
F3 F 1.06680(11) 0.34457(9) 0.47537(8) 0.0459(4) Uani 1 1 d . . . . .
C25 C 0.89237(19) 0.31954(13) 0.37801(16) 0.0429(7) Uani 1 1 d D . . . .
F4 F 0.8732(12) 0.2951(7) 0.3183(5) 0.0770(12) Uani 0.219(10) 1 d D U P A 1
F5 F 0.8121(7) 0.3316(7) 0.3790(10) 0.0661(13) Uani 0.219(10) 1 d D . P A 1
F6 F 0.9221(14) 0.2700(9) 0.4171(11) 0.0484(11) Uani 0.219(10) 1 d D . P A 1
F4' F 0.8335(4) 0.30346(18) 0.32153(17) 0.0770(12) Uani 0.781(10) 1 d D U P A 2
F5' F 0.8386(3) 0.33930(17) 0.4106(3) 0.0661(13) Uani 0.781(10) 1 d D . P A 2
F6' F 0.9366(3) 0.2665(2) 0.4057(3) 0.0484(11) Uani 0.781(10) 1 d D . P A 2
O6 O 0.72889(10) 0.58473(7) 0.13120(7) 0.0217(3) Uani 1 1 d . . . . .
C26 C 0.69687(14) 0.63755(10) 0.09600(10) 0.0183(4) Uani 1 1 d . . . . .
H26A H 0.6726 0.6671 0.1214 0.022 Uiso 1 1 calc R U . . .
C27 C 0.77428(17) 0.67146(11) 0.08126(11) 0.0269(5) Uani 1 1 d . . . . .
F7 F 0.83737(12) 0.69046(9) 0.13519(8) 0.0475(4) Uani 1 1 d . . . . .
F8 F 0.81677(12) 0.63507(8) 0.05137(9) 0.0434(4) Uani 1 1 d . . . . .
F9 F 0.74572(12) 0.72363(7) 0.04575(8) 0.0405(4) Uani 1 1 d . . . . .
C28 C 0.61736(16) 0.61937(11) 0.03643(10) 0.0231(4) Uani 1 1 d . . . . .
F10 F 0.54815(10) 0.59603(8) 0.05292(7) 0.0381(4) Uani 1 1 d . . . . .
F11 F 0.63927(11) 0.57488(7) 0.00188(7) 0.0342(3) Uani 1 1 d . . . . .
F12 F 0.58291(11) 0.66876(7) -0.00222(7) 0.0359(4) Uani 1 1 d . . . . .
Yb2 Yb 0.60569(2) 0.47985(2) 0.29860(2) 0.01325(2) Uani 1 1 d . . . . .
Zn2 Zn 0.41762(2) 0.57538(2) 0.25416(2) 0.01419(4) Uani 1 1 d . . . . .
O7 O 0.45154(10) 0.48315(6) 0.24777(7) 0.0163(3) Uani 1 1 d . . . . .
O8 O 0.54167(10) 0.39090(7) 0.22442(7) 0.0175(3) Uani 1 1 d . . . . .
O9 O 0.53828(10) 0.56541(7) 0.32548(7) 0.0185(3) Uani 1 1 d . . . . .
O10 O 0.70641(10) 0.54735(7) 0.38747(7) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.28237(12) 0.54731(8) 0.22255(8) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.37015(12) 0.62786(8) 0.31370(8) 0.0168(3) Uani 1 1 d . . . . .
C29 C 0.40169(13) 0.44260(9) 0.20528(9) 0.0154(4) Uani 1 1 d . . . . .
C30 C 0.44796(13) 0.38983(9) 0.19130(9) 0.0156(4) Uani 1 1 d . . . . .
C31 C 0.40206(15) 0.34355(10) 0.14914(10) 0.0199(4) Uani 1 1 d . . . . .
H31A H 0.4346 0.3086 0.1401 0.024 Uiso 1 1 calc R U . . .
C32 C 0.30645(16) 0.34860(10) 0.11953(10) 0.0228(4) Uani 1 1 d . . . . .
H32A H 0.2741 0.3169 0.0904 0.027 Uiso 1 1 calc R U . . .
C33 C 0.25979(15) 0.39933(10) 0.13277(10) 0.0210(4) Uani 1 1 d . . . . .
H33A H 0.1951 0.4019 0.1129 0.025 Uiso 1 1 calc R U . . .
C34 C 0.30583(14) 0.44761(9) 0.17526(9) 0.0166(4) Uani 1 1 d . . . . .
C35 C 0.24977(14) 0.49701(10) 0.18949(10) 0.0178(4) Uani 1 1 d . . . . .
H35A H 0.1850 0.4919 0.1734 0.021 Uiso 1 1 calc R U . . .
C36 C 0.22709(14) 0.59450(10) 0.23722(10) 0.0172(4) Uani 1 1 d . . . . .
C37 C 0.13288(15) 0.60203(11) 0.20550(11) 0.0228(4) Uani 1 1 d . . . . .
H37A H 0.1006 0.5727 0.1736 0.027 Uiso 1 1 calc R U . . .
C38 C 0.08657(16) 0.65289(12) 0.22107(11) 0.0268(5) Uani 1 1 d . . . . .
H38A H 0.0226 0.6580 0.1997 0.032 Uiso 1 1 calc R U . . .
C39 C 0.13340(16) 0.69604(11) 0.26753(11) 0.0271(5) Uani 1 1 d . . . . .
H39A H 0.1015 0.7309 0.2773 0.033 Uiso 1 1 calc R U . . .
C40 C 0.22642(16) 0.68857(11) 0.29976(11) 0.0228(4) Uani 1 1 d . . . . .
H40A H 0.2578 0.7181 0.3317 0.027 Uiso 1 1 calc R U . . .
C41 C 0.27425(14) 0.63772(10) 0.28559(10) 0.0177(4) Uani 1 1 d . . . . .
C42 C 0.41702(14) 0.64876(9) 0.36931(10) 0.0178(4) Uani 1 1 d . . . . .
H42A H 0.3851 0.6729 0.3909 0.021 Uiso 1 1 calc R U . . .
C43 C 0.51441(14) 0.63837(9) 0.40136(9) 0.0168(4) Uani 1 1 d . . . . .
C44 C 0.56888(14) 0.59777(9) 0.37868(9) 0.0162(4) Uani 1 1 d . . . . .
C45 C 0.66185(14) 0.58854(9) 0.41565(9) 0.0172(4) Uani 1 1 d . . . . .
C46 C 0.70087(15) 0.61796(10) 0.47324(10) 0.0215(4) Uani 1 1 d . . . . .
H46A H 0.7637 0.6114 0.4973 0.026 Uiso 1 1 calc R U . . .
C47 C 0.64598(17) 0.65790(11) 0.49567(10) 0.0246(5) Uani 1 1 d . . . . .
H47A H 0.6720 0.6784 0.5353 0.030 Uiso 1 1 calc R U . . .
C48 C 0.55548(16) 0.66760(10) 0.46106(10) 0.0218(4) Uani 1 1 d . . . . .
H48A H 0.5195 0.6944 0.4774 0.026 Uiso 1 1 calc R U . . .
C49 C 0.59345(15) 0.33453(10) 0.22253(11) 0.0218(4) Uani 1 1 d . . . . .
H49A H 0.5910 0.3268 0.1791 0.033 Uiso 1 1 calc R U . . .
H49B H 0.5672 0.2981 0.2375 0.033 Uiso 1 1 calc R U . . .
H49C H 0.6574 0.3404 0.2497 0.033 Uiso 1 1 calc R U . . .
C50 C 0.80291(14) 0.53654(11) 0.42055(10) 0.0228(4) Uani 1 1 d . . . . .
H50A H 0.8360 0.5770 0.4258 0.034 Uiso 1 1 calc R U . . .
H50B H 0.8269 0.5071 0.3962 0.034 Uiso 1 1 calc R U . . .
H50C H 0.8113 0.5182 0.4621 0.034 Uiso 1 1 calc R U . . .
O11 O 0.46128(10) 0.61785(7) 0.19361(7) 0.0208(3) Uani 1 1 d . . . . .
C51 C 0.42492(15) 0.66076(10) 0.14705(10) 0.0207(4) Uani 1 1 d . . . . .
H51A H 0.4732 0.6704 0.1281 0.025 Uiso 1 1 calc R U . . .
C52 C 0.4020(2) 0.72307(12) 0.17267(14) 0.0377(6) Uani 1 1 d . . . . .
F13 F 0.47679(17) 0.74735(9) 0.21453(11) 0.0707(6) Uani 1 1 d . . . . .
F14 F 0.36986(14) 0.76819(9) 0.12906(11) 0.0648(6) Uani 1 1 d . . . . .
F15 F 0.33877(16) 0.71566(8) 0.20088(10) 0.0627(6) Uani 1 1 d . . . . .
C53 C 0.3424(2) 0.63495(18) 0.09425(12) 0.0462(8) Uani 1 1 d D . . . .
F16 F 0.3407(18) 0.6436(19) 0.0347(5) 0.0761(14) Uani 0.111(9) 1 d D . P B 1
F17 F 0.273(2) 0.638(3) 0.117(2) 0.0572(12) Uani 0.111(9) 1 d D . P B 1
F18 F 0.344(3) 0.5737(7) 0.082(2) 0.0854(12) Uani 0.111(9) 1 d D . P B 1
F16' F 0.3113(2) 0.6768(2) 0.04604(13) 0.0761(14) Uani 0.889(9) 1 d D . P B 2
F17' F 0.2697(3) 0.6207(3) 0.1105(2) 0.0572(12) Uani 0.889(9) 1 d D . P B 2
F18' F 0.3656(3) 0.58098(16) 0.0725(2) 0.0854(12) Uani 0.889(9) 1 d D . P B 2
O12 O 0.61476(11) 0.41380(7) 0.36981(7) 0.0241(3) Uani 1 1 d . . . . .
C54 C 0.63187(15) 0.36388(10) 0.41010(10) 0.0202(4) Uani 1 1 d . . . . .
H54A H 0.6804 0.3371 0.4024 0.024 Uiso 1 1 calc R U . . .
C55 C 0.54624(15) 0.32283(11) 0.39753(11) 0.0228(4) Uani 1 1 d . . . . .
F19 F 0.47663(9) 0.35338(7) 0.40675(7) 0.0331(3) Uani 1 1 d . . . . .
F20 F 0.51619(12) 0.30312(8) 0.33732(7) 0.0395(4) Uani 1 1 d . . . . .
F21 F 0.56089(10) 0.27044(7) 0.43386(8) 0.0353(3) Uani 1 1 d . . . . .
C56 C 0.66811(19) 0.38629(13) 0.47855(11) 0.0328(5) Uani 1 1 d . . . . .
F22 F 0.61051(14) 0.42464(9) 0.49371(8) 0.0546(5) Uani 1 1 d . . . . .
F23 F 0.68699(13) 0.33843(9) 0.52036(7) 0.0497(5) Uani 1 1 d . . . . .
F24 F 0.74650(13) 0.41826(10) 0.48973(8) 0.0587(6) Uani 1 1 d . . . . .
O13 O 0.60961(10) 0.53697(7) 0.21582(7) 0.0160(3) Uani 1 1 d D . . . .
H13B H 0.5630(12) 0.5631(10) 0.1983(11) 0.019 Uiso 1 1 d D U . . .
O14 O 0.73557(10) 0.46156(7) 0.28502(7) 0.0171(3) Uani 1 1 d D . . . .
H14B H 0.7857(11) 0.4405(11) 0.3069(10) 0.020 Uiso 1 1 d D U . . .
N1S N 0.57622(17) 0.19349(11) 0.57936(12) 0.0395(5) Uani 1 1 d . . . . .
C1S C 0.52600(19) 0.17400(12) 0.53355(14) 0.0345(6) Uani 1 1 d . . . . .
C2S C 0.4603(3) 0.15078(16) 0.47493(17) 0.0587(10) Uani 1 1 d . . . . .
H2S1 H 0.3979 0.1583 0.4749 0.088 Uiso 1 1 calc R U . . .
H2S2 H 0.4695 0.1051 0.4710 0.088 Uiso 1 1 calc R U . . .
H2S3 H 0.4691 0.1733 0.4393 0.088 Uiso 1 1 calc R U . . .
N2S N 1.01138(18) 0.48881(13) 0.08719(14) 0.0495(7) Uani 1 1 d . . . . .
C3S C 0.93331(19) 0.48779(12) 0.06504(13) 0.0323(5) Uani 1 1 d . . . . .
C4S C 0.83410(18) 0.48610(13) 0.03634(13) 0.0345(6) Uani 1 1 d . . . . .
H4S1 H 0.8157 0.5085 -0.0042 0.052 Uiso 1 1 calc R U . . .
H4S2 H 0.8062 0.5069 0.0644 0.052 Uiso 1 1 calc R U . . .
H4S3 H 0.8134 0.4418 0.0295 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O6 2.1053(15) . ?
Yb1 O13 2.1590(14) . ?
Yb1 O14 2.2150(14) . ?
Yb1 O1 2.2684(14) . ?
Yb1 O3 2.2744(14) . ?
Yb1 O4 2.4912(14) . ?
Yb1 O2 2.5502(14) . ?
Yb1 Zn1 3.3415(2) . ?
Yb1 Yb2 3.53628(12) . ?
Yb1 H14B 2.74(2) . ?
Zn1 O5 1.9291(15) . ?
Zn1 O1 2.0111(14) . ?
Zn1 O3 2.0270(14) . ?
Zn1 N1 2.0449(17) . ?
Zn1 N2 2.0474(17) . ?
O1 C1 1.322(2) . ?
O2 C2 1.384(2) . ?
O2 C21 1.445(2) . ?
O3 C16 1.316(2) . ?
O4 C17 1.384(2) . ?
O4 C22 1.443(2) . ?
N1 C7 1.288(3) . ?
N1 C8 1.420(3) . ?
N2 C14 1.291(3) . ?
N2 C13 1.423(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.417(3) . ?
C2 C3 1.374(3) . ?
C3 C4 1.406(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.415(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.457(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(3) . ?
C8 C13 1.415(3) . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.400(3) . ?
C12 H12A 0.9500 . ?
C14 C15 1.455(3) . ?
C14 H14A 0.9500 . ?
C15 C20 1.415(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.417(3) . ?
C17 C18 1.376(3) . ?
C18 C19 1.412(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.371(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O5 C23 1.366(2) . ?
C23 C25 1.506(3) . ?
C23 C24 1.517(3) . ?
C23 H23A 1.0000 . ?
C24 F2 1.312(4) . ?
C24 F3 1.335(3) . ?
C24 F1 1.343(3) . ?
C25 F5 1.276(8) . ?
C25 F4' 1.333(4) . ?
C25 F6 1.339(9) . ?
C25 F6' 1.346(4) . ?
C25 F5' 1.348(4) . ?
C25 F4 1.375(9) . ?
O6 C26 1.357(2) . ?
C26 C27 1.525(3) . ?
C26 C28 1.531(3) . ?
C26 H26A 1.0000 . ?
C27 F8 1.331(3) . ?
C27 F7 1.336(3) . ?
C27 F9 1.341(3) . ?
C28 F11 1.332(3) . ?
C28 F10 1.341(3) . ?
C28 F12 1.344(2) . ?
Yb2 O12 2.0895(15) . ?
Yb2 O14 2.1692(14) . ?
Yb2 O13 2.2356(14) . ?
Yb2 O9 2.2625(14) . ?
Yb2 O7 2.2727(14) . ?
Yb2 O8 2.4796(14) . ?
Yb2 O10 2.5173(14) . ?
Yb2 Zn2 3.3977(2) . ?
Yb2 H13B 2.756(19) . ?
Zn2 O11 1.9336(15) . ?
Zn2 O9 2.0207(14) . ?
Zn2 O7 2.0263(14) . ?
Zn2 N4 2.0550(17) . ?
Zn2 N3 2.0575(17) . ?
O7 C29 1.318(2) . ?
O8 C30 1.389(2) . ?
O8 C49 1.439(2) . ?
O9 C44 1.318(2) . ?
O10 C45 1.388(2) . ?
O10 C50 1.444(2) . ?
N3 C35 1.293(3) . ?
N3 C36 1.421(3) . ?
N4 C42 1.293(3) . ?
N4 C41 1.419(3) . ?
C29 C34 1.412(3) . ?
C29 C30 1.413(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.407(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.376(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.411(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.457(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.399(3) . ?
C36 C41 1.416(3) . ?
C37 C38 1.397(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.398(3) . ?
C40 H40A 0.9500 . ?
C42 C43 1.451(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.412(3) . ?
C43 C48 1.418(3) . ?
C44 C45 1.412(3) . ?
C45 C46 1.378(3) . ?
C46 C47 1.405(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.369(3) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O11 C51 1.353(2) . ?
C51 C53 1.521(3) . ?
C51 C52 1.521(3) . ?
C51 H51A 1.0000 . ?
C52 F13 1.323(4) . ?
C52 F14 1.334(3) . ?
C52 F15 1.345(3) . ?
C53 F18 1.319(10) . ?
C53 F17' 1.330(4) . ?
C53 F18' 1.333(4) . ?
C53 F17 1.332(10) . ?
C53 F16 1.345(6) . ?
C53 F16' 1.353(4) . ?
O12 C54 1.353(2) . ?
C54 C55 1.526(3) . ?
C54 C56 1.525(3) . ?
C54 H54A 1.0000 . ?
C55 F19 1.330(3) . ?
C55 F20 1.341(3) . ?
C55 F21 1.345(2) . ?
C56 F22 1.330(3) . ?
C56 F24 1.335(3) . ?
C56 F23 1.341(3) . ?
O13 H13B 0.887(10) . ?
O14 H14B 0.885(10) . ?
N1S C1S 1.137(4) . ?
C1S C2S 1.452(4) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.141(4) . ?
C3S C4S 1.452(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Yb1 O13 98.50(6) . . ?
O6 Yb1 O14 168.24(6) . . ?
O13 Yb1 O14 72.48(5) . . ?
O6 Yb1 O1 101.96(6) . . ?
O13 Yb1 O1 137.94(5) . . ?
O14 Yb1 O1 89.79(5) . . ?
O6 Yb1 O3 98.17(6) . . ?
O13 Yb1 O3 144.62(5) . . ?
O14 Yb1 O3 85.90(5) . . ?
O1 Yb1 O3 67.20(5) . . ?
O6 Yb1 O4 85.93(5) . . ?
O13 Yb1 O4 86.16(5) . . ?
O14 Yb1 O4 85.95(5) . . ?
O1 Yb1 O4 131.37(5) . . ?
O3 Yb1 O4 64.19(5) . . ?
O6 Yb1 O2 89.18(5) . . ?
O13 Yb1 O2 80.81(5) . . ?
O14 Yb1 O2 96.59(5) . . ?
O1 Yb1 O2 63.29(5) . . ?
O3 Yb1 O2 130.40(5) . . ?
O4 Yb1 O2 165.25(5) . . ?
O6 Yb1 Zn1 116.46(4) . . ?
O13 Yb1 Zn1 145.00(4) . . ?
O14 Yb1 Zn1 73.09(4) . . ?
O1 Yb1 Zn1 35.98(3) . . ?
O3 Yb1 Zn1 36.43(3) . . ?
O4 Yb1 Zn1 97.54(3) . . ?
O2 Yb1 Zn1 97.10(3) . . ?
O6 Yb1 Yb2 135.66(4) . . ?
O13 Yb1 Yb2 37.16(4) . . ?
O14 Yb1 Yb2 35.80(4) . . ?
O1 Yb1 Yb2 113.55(4) . . ?
O3 Yb1 Yb2 119.22(4) . . ?
O4 Yb1 Yb2 89.63(3) . . ?
O2 Yb1 Yb2 84.16(3) . . ?
Zn1 Yb1 Yb2 107.868(5) . . ?
O6 Yb1 H14B 170.0(5) . . ?
O13 Yb1 H14B 89.1(4) . . ?
O14 Yb1 H14B 16.7(4) . . ?
O1 Yb1 H14B 76.1(5) . . ?
O3 Yb1 H14B 71.9(4) . . ?
O4 Yb1 H14B 88.1(5) . . ?
O2 Yb1 H14B 98.5(5) . . ?
Zn1 Yb1 H14B 56.4(4) . . ?
Yb2 Yb1 H14B 52.2(4) . . ?
O5 Zn1 O1 103.68(6) . . ?
O5 Zn1 O3 103.84(6) . . ?
O1 Zn1 O3 77.00(6) . . ?
O5 Zn1 N1 114.85(6) . . ?
O1 Zn1 N1 89.33(6) . . ?
O3 Zn1 N1 141.05(6) . . ?
O5 Zn1 N2 111.79(6) . . ?
O1 Zn1 N2 143.98(6) . . ?
O3 Zn1 N2 88.41(6) . . ?
N1 Zn1 N2 81.62(7) . . ?
O5 Zn1 Yb1 90.41(4) . . ?
O1 Zn1 Yb1 41.51(4) . . ?
O3 Zn1 Yb1 41.78(4) . . ?
N1 Zn1 Yb1 130.05(5) . . ?
N2 Zn1 Yb1 129.85(5) . . ?
C1 O1 Zn1 123.00(12) . . ?
C1 O1 Yb1 129.38(12) . . ?
Zn1 O1 Yb1 102.51(6) . . ?
C2 O2 C21 116.34(16) . . ?
C2 O2 Yb1 118.16(12) . . ?
C21 O2 Yb1 125.44(12) . . ?
C16 O3 Zn1 121.37(12) . . ?
C16 O3 Yb1 127.18(12) . . ?
Zn1 O3 Yb1 101.79(6) . . ?
C17 O4 C22 117.54(16) . . ?
C17 O4 Yb1 118.72(11) . . ?
C22 O4 Yb1 123.11(12) . . ?
C7 N1 C8 123.99(18) . . ?
C7 N1 Zn1 124.49(14) . . ?
C8 N1 Zn1 111.31(13) . . ?
C14 N2 C13 123.97(18) . . ?
C14 N2 Zn1 124.94(14) . . ?
C13 N2 Zn1 111.05(13) . . ?
O1 C1 C6 124.55(18) . . ?
O1 C1 C2 116.43(17) . . ?
C6 C1 C2 119.01(18) . . ?
C3 C2 O2 125.79(19) . . ?
C3 C2 C1 121.56(19) . . ?
O2 C2 C1 112.61(17) . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120.58(19) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 121.06(19) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 118.65(19) . . ?
C1 C6 C7 123.88(18) . . ?
C5 C6 C7 117.43(18) . . ?
N1 C7 C6 124.94(18) . . ?
N1 C7 H7A 117.5 . . ?
C6 C7 H7A 117.5 . . ?
C9 C8 C13 119.56(19) . . ?
C9 C8 N1 124.31(19) . . ?
C13 C8 N1 116.11(17) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 119.46(19) . . ?
C12 C13 N2 124.06(19) . . ?
C8 C13 N2 116.46(18) . . ?
N2 C14 C15 124.42(19) . . ?
N2 C14 H14A 117.8 . . ?
C15 C14 H14A 117.8 . . ?
C20 C15 C16 118.44(19) . . ?
C20 C15 C14 118.06(19) . . ?
C16 C15 C14 123.44(18) . . ?
O3 C16 C15 124.32(18) . . ?
O3 C16 C17 116.72(17) . . ?
C15 C16 C17 118.89(17) . . ?
C18 C17 O4 125.81(18) . . ?
C18 C17 C16 121.80(19) . . ?
O4 C17 C16 112.38(16) . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C20 C19 C18 120.62(19) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C15 121.4(2) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O5 Zn1 122.02(13) . . ?
O5 C23 C25 110.76(18) . . ?
O5 C23 C24 110.50(18) . . ?
C25 C23 C24 111.6(2) . . ?
O5 C23 H23A 108.0 . . ?
C25 C23 H23A 108.0 . . ?
C24 C23 H23A 108.0 . . ?
F2 C24 F3 107.2(2) . . ?
F2 C24 F1 107.7(3) . . ?
F3 C24 F1 106.4(2) . . ?
F2 C24 C23 113.5(2) . . ?
F3 C24 C23 113.5(2) . . ?
F1 C24 C23 108.2(2) . . ?
F5 C25 F6 105.3(10) . . ?
F4' C25 F6' 107.9(4) . . ?
F4' C25 F5' 104.4(3) . . ?
F6' C25 F5' 108.4(3) . . ?
F5 C25 F4 101.7(9) . . ?
F6 C25 F4 105.4(13) . . ?
F5 C25 C23 122.5(7) . . ?
F4' C25 C23 113.0(3) . . ?
F6 C25 C23 120.2(11) . . ?
F6' C25 C23 111.8(3) . . ?
F5' C25 C23 111.0(3) . . ?
F4 C25 C23 98.3(7) . . ?
C26 O6 Yb1 151.66(14) . . ?
O6 C26 C27 110.55(17) . . ?
O6 C26 C28 109.52(17) . . ?
C27 C26 C28 112.61(18) . . ?
O6 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C28 C26 H26A 108.0 . . ?
F8 C27 F7 107.3(2) . . ?
F8 C27 F9 106.7(2) . . ?
F7 C27 F9 106.84(19) . . ?
F8 C27 C26 113.67(19) . . ?
F7 C27 C26 109.2(2) . . ?
F9 C27 C26 112.8(2) . . ?
F11 C28 F10 106.91(19) . . ?
F11 C28 F12 106.74(18) . . ?
F10 C28 F12 106.42(19) . . ?
F11 C28 C26 113.50(18) . . ?
F10 C28 C26 109.26(18) . . ?
F12 C28 C26 113.58(18) . . ?
O12 Yb2 O14 99.55(6) . . ?
O12 Yb2 O13 169.44(6) . . ?
O14 Yb2 O13 71.89(5) . . ?
O12 Yb2 O9 103.89(6) . . ?
O14 Yb2 O9 135.46(6) . . ?
O13 Yb2 O9 86.66(5) . . ?
O12 Yb2 O7 101.12(6) . . ?
O14 Yb2 O7 143.19(5) . . ?
O13 Yb2 O7 83.35(5) . . ?
O9 Yb2 O7 67.00(5) . . ?
O12 Yb2 O8 85.62(6) . . ?
O14 Yb2 O8 87.12(5) . . ?
O13 Yb2 O8 87.74(5) . . ?
O9 Yb2 O8 131.62(5) . . ?
O7 Yb2 O8 64.62(5) . . ?
O12 Yb2 O10 84.37(6) . . ?
O14 Yb2 O10 81.80(5) . . ?
O13 Yb2 O10 100.13(5) . . ?
O9 Yb2 O10 63.72(5) . . ?
O7 Yb2 O10 130.22(5) . . ?
O8 Yb2 O10 163.61(5) . . ?
O12 Yb2 Zn2 116.54(5) . . ?
O14 Yb2 Zn2 143.78(4) . . ?
O13 Yb2 Zn2 72.53(4) . . ?
O9 Yb2 Zn2 35.09(3) . . ?
O7 Yb2 Zn2 35.31(3) . . ?
O8 Yb2 Zn2 98.04(3) . . ?
O10 Yb2 Zn2 98.04(3) . . ?
O12 Yb2 Yb1 136.22(5) . . ?
O14 Yb2 Yb1 36.68(4) . . ?
O13 Yb2 Yb1 35.69(4) . . ?
O9 Yb2 Yb1 110.33(4) . . ?
O7 Yb2 Yb1 116.80(4) . . ?
O8 Yb2 Yb1 91.31(3) . . ?
O10 Yb2 Yb1 87.00(4) . . ?
Zn2 Yb2 Yb1 107.148(5) . . ?
O12 Yb2 H13B 170.5(5) . . ?
O14 Yb2 H13B 88.5(4) . . ?
O13 Yb2 H13B 16.6(4) . . ?
O9 Yb2 H13B 73.2(4) . . ?
O7 Yb2 H13B 69.4(4) . . ?
O8 Yb2 H13B 89.8(5) . . ?
O10 Yb2 H13B 101.9(5) . . ?
Zn2 Yb2 H13B 55.9(4) . . ?
Yb1 Yb2 H13B 52.0(4) . . ?
O11 Zn2 O9 99.10(6) . . ?
O11 Zn2 O7 103.32(6) . . ?
O9 Zn2 O7 76.41(6) . . ?
O11 Zn2 N4 120.02(7) . . ?
O9 Zn2 N4 88.63(6) . . ?
O7 Zn2 N4 135.94(6) . . ?
O11 Zn2 N3 116.53(7) . . ?
O9 Zn2 N3 143.57(7) . . ?
O7 Zn2 N3 87.66(6) . . ?
N4 Zn2 N3 80.35(7) . . ?
O11 Zn2 Yb2 90.61(4) . . ?
O9 Zn2 Yb2 40.07(4) . . ?
O7 Zn2 Yb2 40.41(4) . . ?
N4 Zn2 Yb2 125.84(5) . . ?
N3 Zn2 Yb2 127.11(5) . . ?
C29 O7 Zn2 124.61(12) . . ?
C29 O7 Yb2 127.09(12) . . ?
Zn2 O7 Yb2 104.29(6) . . ?
C30 O8 C49 117.53(15) . . ?
C30 O8 Yb2 118.72(11) . . ?
C49 O8 Yb2 122.74(12) . . ?
C44 O9 Zn2 128.31(13) . . ?
C44 O9 Yb2 126.64(12) . . ?
Zn2 O9 Yb2 104.84(6) . . ?
C45 O10 C50 116.77(16) . . ?
C45 O10 Yb2 116.42(12) . . ?
C50 O10 Yb2 125.15(12) . . ?
C35 N3 C36 123.79(18) . . ?
C35 N3 Zn2 125.95(14) . . ?
C36 N3 Zn2 110.03(13) . . ?
C42 N4 C41 122.82(18) . . ?
C42 N4 Zn2 127.34(14) . . ?
C41 N4 Zn2 109.83(13) . . ?
O7 C29 C34 124.19(18) . . ?
O7 C29 C30 116.92(17) . . ?
C34 C29 C30 118.85(18) . . ?
C31 C30 O8 125.67(18) . . ?
C31 C30 C29 121.73(19) . . ?
O8 C30 C29 112.60(16) . . ?
C30 C31 C32 119.22(19) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C33 C32 C31 120.10(19) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 121.5(2) . . ?
C32 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
C33 C34 C29 118.63(18) . . ?
C33 C34 C35 117.36(18) . . ?
C29 C34 C35 123.80(18) . . ?
N3 C35 C34 124.30(18) . . ?
N3 C35 H35A 117.8 . . ?
C34 C35 H35A 117.8 . . ?
C37 C36 C41 119.80(19) . . ?
C37 C36 N3 124.51(19) . . ?
C41 C36 N3 115.61(17) . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 120.3(2) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C36 119.40(19) . . ?
C40 C41 N4 124.4(2) . . ?
C36 C41 N4 116.02(17) . . ?
N4 C42 C43 125.35(18) . . ?
N4 C42 H42A 117.3 . . ?
C43 C42 H42A 117.3 . . ?
C44 C43 C48 118.29(19) . . ?
C44 C43 C42 123.97(18) . . ?
C48 C43 C42 117.61(18) . . ?
O9 C44 C45 116.50(18) . . ?
O9 C44 C43 124.46(18) . . ?
C45 C44 C43 119.01(18) . . ?
C46 C45 O10 125.66(19) . . ?
C46 C45 C44 121.87(19) . . ?
O10 C45 C44 112.46(17) . . ?
C45 C46 C47 118.7(2) . . ?
C45 C46 H46A 120.6 . . ?
C47 C46 H46A 120.6 . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C47 C48 C43 121.3(2) . . ?
C47 C48 H48A 119.4 . . ?
C43 C48 H48A 119.4 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O11 Zn2 134.52(13) . . ?
O11 C51 C53 112.8(2) . . ?
O11 C51 C52 111.69(19) . . ?
C53 C51 C52 111.2(2) . . ?
O11 C51 H51A 106.9 . . ?
C53 C51 H51A 106.9 . . ?
C52 C51 H51A 106.9 . . ?
F13 C52 F14 105.6(2) . . ?
F13 C52 F15 108.1(3) . . ?
F14 C52 F15 106.2(2) . . ?
F13 C52 C51 110.0(2) . . ?
F14 C52 C51 114.2(2) . . ?
F15 C52 C51 112.3(2) . . ?
F17' C53 F18' 105.6(3) . . ?
F18 C53 F17 102(3) . . ?
F18 C53 F16 85(2) . . ?
F17 C53 F16 129(3) . . ?
F17' C53 F16' 105.2(4) . . ?
F18' C53 F16' 109.0(3) . . ?
F18 C53 C51 116(2) . . ?
F17' C53 C51 115.5(3) . . ?
F18' C53 C51 109.3(3) . . ?
F17 C53 C51 105(2) . . ?
F16 C53 C51 117.3(11) . . ?
F16' C53 C51 111.8(3) . . ?
C54 O12 Yb2 167.60(15) . . ?
O12 C54 C55 110.69(17) . . ?
O12 C54 C56 111.08(19) . . ?
C55 C54 C56 111.17(18) . . ?
O12 C54 H54A 107.9 . . ?
C55 C54 H54A 107.9 . . ?
C56 C54 H54A 107.9 . . ?
F19 C55 F20 106.55(18) . . ?
F19 C55 F21 106.20(18) . . ?
F20 C55 F21 106.95(19) . . ?
F19 C55 C54 113.42(19) . . ?
F20 C55 C54 110.13(18) . . ?
F21 C55 C54 113.15(18) . . ?
F22 C56 F24 107.0(2) . . ?
F22 C56 F23 106.3(2) . . ?
F24 C56 F23 106.1(2) . . ?
F22 C56 C54 113.4(2) . . ?
F24 C56 C54 110.2(2) . . ?
F23 C56 C54 113.3(2) . . ?
Yb1 O13 Yb2 107.15(6) . . ?
Yb1 O13 H13B 134.1(17) . . ?
Yb2 O13 H13B 117.2(17) . . ?
Yb2 O14 Yb1 107.52(6) . . ?
Yb2 O14 H14B 133.7(17) . . ?
Yb1 O14 H14B 117.3(17) . . ?
N1S C1S C2S 178.3(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 179.4(4) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_ybznsalen
_database_code_depnum_ccdc_archive 'CCDC 1537232'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C31 H23 F18 N2 O8 Yb Zn), C44 H36 N4 O8 Zn2'
_chemical_formula_sum            'C106 H82 F36 N8 O24 Yb2 Zn4'
_chemical_formula_weight         3143.35

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.1681(5)
_cell_length_b                   13.5223(4)
_cell_length_c                   22.7668(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.9370(10)
_cell_angle_gamma                90
_cell_volume                     5552.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      30.74

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             3100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.655
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60046
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14939
_reflns_number_gt                13260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/4
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+14.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14939
_refine_ls_number_parameters     840
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.50088(2) 0.30227(2) 0.17889(2) 0.01832(4) Uani 1 1 d . . . . .
Zn1 Zn 0.42131(2) 0.37341(2) 0.30280(2) 0.01646(7) Uani 1 1 d . . . . .
O1 O 0.54876(13) 0.47448(16) 0.15515(9) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.46359(11) 0.43415(15) 0.23264(9) 0.0193(4) Uani 1 1 d . . . . .
O3 O 0.42565(12) 0.25527(15) 0.24787(9) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.47787(13) 0.11757(16) 0.18881(10) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.35939(13) 0.50055(18) 0.30774(10) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.32520(13) 0.31456(18) 0.32826(10) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.6016(2) 0.4964(3) 0.11506(18) 0.0398(9) Uani 1 1 d . . . . .
H1A H 0.6354 0.5482 0.1320 0.060 Uiso 1 1 calc R U . . .
H1B H 0.5755 0.5193 0.0773 0.060 Uiso 1 1 calc R U . . .
H1C H 0.6300 0.4367 0.1084 0.060 Uiso 1 1 calc R U . . .
C2 C 0.50892(17) 0.5541(2) 0.17309(12) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.46277(16) 0.5273(2) 0.21651(12) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.41783(17) 0.6015(2) 0.23782(12) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.4212(2) 0.6987(2) 0.21558(14) 0.0279(7) Uani 1 1 d . . . . .
H5A H 0.3908 0.7488 0.2294 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4678(2) 0.7220(2) 0.17426(15) 0.0327(7) Uani 1 1 d . . . . .
H6A H 0.4698 0.7880 0.1603 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5122(2) 0.6494(2) 0.15267(14) 0.0288(7) Uani 1 1 d . . . . .
H7A H 0.5443 0.6657 0.1241 0.035 Uiso 1 1 calc R U . . .
C8 C 0.36557(17) 0.5823(2) 0.27958(13) 0.0213(6) Uani 1 1 d . . . . .
H8A H 0.3329 0.6345 0.2869 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5137(2) 0.0408(3) 0.15926(17) 0.0339(7) Uani 1 1 d . . . . .
H9A H 0.5377 -0.0056 0.1886 0.051 Uiso 1 1 calc R U . . .
H9B H 0.5511 0.0700 0.1369 0.051 Uiso 1 1 calc R U . . .
H9C H 0.4767 0.0054 0.1321 0.051 Uiso 1 1 calc R U . . .
C10 C 0.42529(17) 0.0879(2) 0.22486(13) 0.0219(6) Uani 1 1 d . . . . .
C11 C 0.39730(16) 0.1675(2) 0.25574(12) 0.0197(5) Uani 1 1 d . . . . .
C12 C 0.34059(16) 0.1484(2) 0.29136(13) 0.0202(5) Uani 1 1 d . . . . .
C13 C 0.31538(18) 0.0495(2) 0.29589(14) 0.0259(6) Uani 1 1 d . . . . .
H13A H 0.2768 0.0360 0.3194 0.031 Uiso 1 1 calc R U . . .
C14 C 0.34538(19) -0.0268(2) 0.26718(15) 0.0285(7) Uani 1 1 d . . . . .
H14A H 0.3284 -0.0925 0.2717 0.034 Uiso 1 1 calc R U . . .
C15 C 0.40132(19) -0.0078(2) 0.23100(14) 0.0261(6) Uani 1 1 d . . . . .
H15A H 0.4224 -0.0604 0.2110 0.031 Uiso 1 1 calc R U . . .
C16 C 0.30380(16) 0.2237(2) 0.32226(13) 0.0207(5) Uani 1 1 d . . . . .
H16A H 0.2607 0.2050 0.3394 0.025 Uiso 1 1 calc R U . . .
C17 C 0.30285(16) 0.4861(2) 0.34468(12) 0.0200(5) Uani 1 1 d . . . . .
C18 C 0.28421(16) 0.3870(2) 0.35556(12) 0.0194(5) Uani 1 1 d . . . . .
C19 C 0.22814(17) 0.3670(2) 0.39103(13) 0.0238(6) Uani 1 1 d . . . . .
H19A H 0.2152 0.3005 0.3987 0.029 Uiso 1 1 calc R U . . .
C20 C 0.19159(17) 0.4444(3) 0.41493(14) 0.0268(6) Uani 1 1 d . . . . .
H20A H 0.1535 0.4307 0.4389 0.032 Uiso 1 1 calc R U . . .
C21 C 0.20995(18) 0.5415(3) 0.40436(14) 0.0274(6) Uani 1 1 d . . . . .
H21A H 0.1842 0.5939 0.4208 0.033 Uiso 1 1 calc R U . . .
C22 C 0.26579(17) 0.5626(2) 0.36996(13) 0.0245(6) Uani 1 1 d . . . . .
H22A H 0.2789 0.6294 0.3635 0.029 Uiso 1 1 calc R U . . .
O5 O 0.40672(13) 0.34287(19) 0.11856(10) 0.0302(5) Uani 1 1 d . . . . .
C23 C 0.34969(19) 0.4072(3) 0.11219(16) 0.0304(7) Uani 1 1 d . . . . .
H23A H 0.3542 0.4508 0.1479 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3497(2) 0.4727(3) 0.0581(2) 0.0471(11) Uani 1 1 d . . . . .
F1 F 0.30695(15) 0.5539(2) 0.06307(18) 0.0748(10) Uani 1 1 d . . . . .
F2 F 0.32440(17) 0.4280(3) 0.00809(11) 0.0734(10) Uani 1 1 d . . . . .
F3 F 0.41869(13) 0.5030(2) 0.05208(12) 0.0527(7) Uani 1 1 d . . . . .
C25 C 0.27629(19) 0.3513(3) 0.10969(15) 0.0299(7) Uani 1 1 d . . . . .
F4 F 0.26789(14) 0.31278(19) 0.16290(10) 0.0450(6) Uani 1 1 d . . . . .
F5 F 0.21673(12) 0.40946(17) 0.09439(10) 0.0395(5) Uani 1 1 d . . . . .
F6 F 0.27044(12) 0.27569(16) 0.07173(9) 0.0351(5) Uani 1 1 d . . . . .
O6 O 0.54490(14) 0.24858(18) 0.10214(9) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.52992(18) 0.2583(3) 0.04243(13) 0.0256(6) Uani 1 1 d . . . . .
H26A H 0.5066 0.3246 0.0338 0.031 Uiso 1 1 calc R U . . .
C27 C 0.4781(2) 0.1809(3) 0.01419(14) 0.0513(12) Uani 1 1 d D U . . .
F7 F 0.4234(2) 0.1634(4) 0.04484(17) 0.0829(16) Uani 0.846(7) 1 d D U P A 1
F8 F 0.5137(3) 0.0917(2) 0.01339(19) 0.0957(17) Uani 0.846(7) 1 d D . P A 1
F9 F 0.4536(2) 0.1965(3) -0.04232(12) 0.0662(13) Uani 0.846(7) 1 d D . P A 1
F7* F 0.4060(3) 0.2030(8) 0.0166(8) 0.0829(16) Uani 0.154(7) 1 d D U P A 2
F8* F 0.4895(8) 0.0955(5) 0.0418(6) 0.0957(17) Uani 0.154(7) 1 d D . P A 2
F9* F 0.4831(8) 0.1656(10) -0.0428(3) 0.0662(13) Uani 0.154(7) 1 d D . P A 2
C28 C 0.6021(2) 0.2550(4) 0.01501(16) 0.0421(9) Uani 1 1 d . U . . .
F10 F 0.59363(13) 0.2574(2) -0.04387(9) 0.0438(5) Uani 1 1 d . U . . .
F11 F 0.64548(17) 0.3335(3) 0.03295(14) 0.0793(10) Uani 1 1 d . U . . .
F12 F 0.64261(19) 0.1782(3) 0.02996(13) 0.0845(11) Uani 1 1 d . U . . .
O7 O 0.60009(12) 0.28525(18) 0.23828(10) 0.0270(5) Uani 1 1 d . . . . .
C29 C 0.67111(17) 0.2655(3) 0.26092(14) 0.0261(6) Uani 1 1 d . . . . .
H29A H 0.6790 0.2936 0.3018 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7267(2) 0.3152(3) 0.22486(17) 0.0343(8) Uani 1 1 d . . . . .
F13 F 0.71683(15) 0.41305(18) 0.22496(14) 0.0577(7) Uani 1 1 d . . . . .
F14 F 0.72060(14) 0.2860(2) 0.16899(11) 0.0475(6) Uani 1 1 d . . . . .
F15 F 0.79737(12) 0.2995(2) 0.24758(13) 0.0514(7) Uani 1 1 d . . . . .
C31 C 0.6848(2) 0.1543(3) 0.26578(18) 0.0375(8) Uani 1 1 d . . . . .
F16 F 0.67829(16) 0.10835(19) 0.21358(13) 0.0542(7) Uani 1 1 d . . . . .
F17 F 0.75260(15) 0.1327(2) 0.29268(13) 0.0583(7) Uani 1 1 d . . . . .
F18 F 0.63640(17) 0.1121(2) 0.29707(15) 0.0706(9) Uani 1 1 d . . . . .
O8 O 0.51519(14) 0.35684(19) 0.35773(11) 0.0327(5) Uani 1 1 d D . . . .
H8B H 0.568(2) 0.359(5) 0.336(2) 0.039 Uiso 0.59(5) 1 d D U P B 1
H8C H 0.505(4) 0.306(4) 0.395(2) 0.039 Uiso 0.59(5) 1 d D U P B 1
H8B* H 0.533(5) 0.428(4) 0.381(4) 0.039 Uiso 0.41(5) 1 d D U P B 2
H8C* H 0.555(3) 0.301(5) 0.343(3) 0.039 Uiso 0.41(5) 1 d D U P B 2
Zn2 Zn 0.41987(2) 0.47223(2) 0.48850(2) 0.01781(7) Uani 1 1 d . . . . .
O9 O 0.47548(14) 0.17436(16) 0.41667(10) 0.0276(5) Uani 1 1 d . . . . .
O10 O 0.42672(12) 0.33947(15) 0.45520(9) 0.0211(4) Uani 1 1 d . . . . .
O11 O 0.57346(12) 0.56031(17) 0.35178(9) 0.0241(4) Uani 1 1 d . . . . .
O12 O 0.49435(11) 0.53403(14) 0.43980(9) 0.0180(4) Uani 1 1 d . . . . .
N3 N 0.32933(13) 0.43375(19) 0.52886(11) 0.0205(5) Uani 1 1 d . . . . .
N4 N 0.37604(13) 0.61162(19) 0.49939(11) 0.0210(5) Uani 1 1 d . . . . .
C32 C 0.4994(2) 0.0844(2) 0.39187(16) 0.0326(7) Uani 1 1 d . . . . .
H32A H 0.5330 0.0997 0.3626 0.049 Uiso 1 1 calc R U . . .
H32B H 0.4562 0.0484 0.3727 0.049 Uiso 1 1 calc R U . . .
H32C H 0.5253 0.0435 0.4234 0.049 Uiso 1 1 calc R U . . .
C33 C 0.42449(17) 0.1657(2) 0.45613(13) 0.0222(6) Uani 1 1 d . . . . .
C34 C 0.39925(16) 0.2593(2) 0.47606(13) 0.0199(5) Uani 1 1 d . . . . .
C35 C 0.34648(16) 0.2565(2) 0.51723(13) 0.0224(6) Uani 1 1 d . . . . .
C36 C 0.32296(17) 0.1641(2) 0.53783(15) 0.0262(6) Uani 1 1 d . . . . .
H36A H 0.2886 0.1631 0.5661 0.031 Uiso 1 1 calc R U . . .
C37 C 0.34817(19) 0.0766(2) 0.51822(15) 0.0288(7) Uani 1 1 d . . . . .
H37A H 0.3313 0.0157 0.5325 0.035 Uiso 1 1 calc R U . . .
C38 C 0.39964(19) 0.0777(2) 0.47654(15) 0.0274(6) Uani 1 1 d . . . . .
H38A H 0.4173 0.0170 0.4625 0.033 Uiso 1 1 calc R U . . .
C39 C 0.31405(16) 0.3426(2) 0.54029(13) 0.0228(6) Uani 1 1 d . . . . .
H39A H 0.2779 0.3319 0.5665 0.027 Uiso 1 1 calc R U . . .
C40 C 0.62493(18) 0.5755(3) 0.30957(14) 0.0297(7) Uani 1 1 d . . . . .
H40A H 0.6481 0.5123 0.3014 0.045 Uiso 1 1 calc R U . . .
H40B H 0.6633 0.6224 0.3257 0.045 Uiso 1 1 calc R U . . .
H40C H 0.5986 0.6020 0.2728 0.045 Uiso 1 1 calc R U . . .
C41 C 0.53482(17) 0.6410(2) 0.36775(13) 0.0225(6) Uani 1 1 d . . . . .
C42 C 0.49027(16) 0.6228(2) 0.41368(13) 0.0199(5) Uani 1 1 d . . . . .
C43 C 0.44540(17) 0.7002(2) 0.43042(14) 0.0216(6) Uani 1 1 d . . . . .
C44 C 0.44895(19) 0.7943(2) 0.40329(16) 0.0284(7) Uani 1 1 d . . . . .
H44A H 0.4191 0.8467 0.4150 0.034 Uiso 1 1 calc R U . . .
C45 C 0.4944(2) 0.8110(2) 0.36066(16) 0.0313(7) Uani 1 1 d . . . . .
H45A H 0.4967 0.8749 0.3436 0.038 Uiso 1 1 calc R U . . .
C46 C 0.53748(18) 0.7337(2) 0.34218(14) 0.0268(6) Uani 1 1 d . . . . .
H46A H 0.5685 0.7448 0.3121 0.032 Uiso 1 1 calc R U . . .
C47 C 0.39297(17) 0.6917(2) 0.47310(14) 0.0231(6) Uani 1 1 d . . . . .
H47A H 0.3686 0.7506 0.4828 0.028 Uiso 1 1 calc R U . . .
C48 C 0.29352(16) 0.5151(2) 0.55168(13) 0.0240(6) Uani 1 1 d . . . . .
C49 C 0.31869(16) 0.6098(2) 0.53669(13) 0.0224(6) Uani 1 1 d . . . . .
C50 C 0.28611(19) 0.6942(2) 0.55788(14) 0.0279(7) Uani 1 1 d . . . . .
H50A H 0.3037 0.7579 0.5488 0.034 Uiso 1 1 calc R U . . .
C51 C 0.2281(2) 0.6855(3) 0.59211(15) 0.0329(8) Uani 1 1 d . . . . .
H51A H 0.2058 0.7432 0.6059 0.039 Uiso 1 1 calc R U . . .
C52 C 0.20273(19) 0.5930(3) 0.60610(15) 0.0328(7) Uani 1 1 d . . . . .
H52A H 0.1628 0.5875 0.6292 0.039 Uiso 1 1 calc R U . . .
C53 C 0.23523(18) 0.5085(3) 0.58656(15) 0.0289(7) Uani 1 1 d . . . . .
H53A H 0.2178 0.4453 0.5969 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O7 2.131(2) . ?
Yb1 O5 2.132(2) . ?
Yb1 O6 2.135(2) . ?
Yb1 O3 2.293(2) . ?
Yb1 O2 2.310(2) . ?
Yb1 O4 2.547(2) . ?
Yb1 O1 2.566(2) . ?
Yb1 Zn1 3.4581(3) . ?
Zn1 O8 2.002(2) . ?
Zn1 O2 2.028(2) . ?
Zn1 O3 2.036(2) . ?
Zn1 N2 2.065(2) . ?
Zn1 N1 2.065(2) . ?
O1 C2 1.386(4) . ?
O1 C1 1.433(4) . ?
O2 C3 1.311(3) . ?
O3 C11 1.314(3) . ?
O4 C10 1.392(4) . ?
O4 C9 1.435(4) . ?
N1 C8 1.289(4) . ?
N1 C17 1.417(4) . ?
N2 C16 1.291(4) . ?
N2 C18 1.419(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.373(4) . ?
C2 C3 1.418(4) . ?
C3 C4 1.416(4) . ?
C4 C5 1.413(4) . ?
C4 C8 1.446(4) . ?
C5 C6 1.376(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.397(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.377(4) . ?
C10 C11 1.414(4) . ?
C11 C12 1.410(4) . ?
C12 C13 1.422(4) . ?
C12 C16 1.447(4) . ?
C13 C14 1.369(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.407(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.395(4) . ?
C17 C18 1.412(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.386(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
O5 C23 1.347(4) . ?
C23 C24 1.517(5) . ?
C23 C25 1.528(5) . ?
C23 H23A 1.0000 . ?
C24 F2 1.321(5) . ?
C24 F3 1.342(5) . ?
C24 F1 1.357(6) . ?
C25 F6 1.334(4) . ?
C25 F4 1.344(4) . ?
C25 F5 1.349(4) . ?
O6 C26 1.360(4) . ?
C26 C27 1.501(5) . ?
C26 C28 1.519(5) . ?
C26 H26A 1.0000 . ?
C27 F7 1.304(4) . ?
C27 F8* 1.319(5) . ?
C27 F9 1.326(4) . ?
C27 F9* 1.327(5) . ?
C27 F7* 1.351(5) . ?
C27 F8 1.370(4) . ?
C28 F12 1.295(5) . ?
C28 F10 1.331(4) . ?
C28 F11 1.356(6) . ?
O7 C29 1.357(4) . ?
C29 C31 1.526(5) . ?
C29 C30 1.531(5) . ?
C29 H29A 1.0000 . ?
C30 F14 1.323(4) . ?
C30 F13 1.336(4) . ?
C30 F15 1.342(4) . ?
C31 F18 1.326(5) . ?
C31 F16 1.334(5) . ?
C31 F17 1.340(4) . ?
O8 H8B 1.13(4) . ?
O8 H8C 1.13(4) . ?
O8 H8B* 1.13(4) . ?
O8 H8C* 1.13(4) . ?
Zn2 O10 1.958(2) . ?
Zn2 O12 2.030(2) . ?
Zn2 N3 2.046(3) . ?
Zn2 N4 2.073(2) . ?
Zn2 O12 2.1180(19) 3_666 ?
Zn2 Zn2 2.9913(7) 3_666 ?
O9 C33 1.371(4) . ?
O9 C32 1.430(4) . ?
O10 C34 1.306(4) . ?
O11 C41 1.370(4) . ?
O11 C40 1.434(4) . ?
O12 C42 1.337(3) . ?
O12 Zn2 2.1180(19) 3_666 ?
N3 C39 1.297(4) . ?
N3 C48 1.409(4) . ?
N4 C47 1.292(4) . ?
N4 C49 1.422(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.374(4) . ?
C33 C34 1.438(4) . ?
C34 C35 1.420(4) . ?
C35 C36 1.419(4) . ?
C35 C39 1.433(4) . ?
C36 C37 1.363(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.410(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.385(4) . ?
C41 C42 1.419(4) . ?
C42 C43 1.408(4) . ?
C43 C44 1.418(4) . ?
C43 C47 1.445(5) . ?
C44 C45 1.367(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.401(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C53 1.401(4) . ?
C48 C49 1.414(5) . ?
C49 C50 1.399(4) . ?
C50 C51 1.389(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.384(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.384(5) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Yb1 O5 171.03(9) . . ?
O7 Yb1 O6 96.36(9) . . ?
O5 Yb1 O6 84.90(9) . . ?
O7 Yb1 O3 93.67(8) . . ?
O5 Yb1 O3 90.82(9) . . ?
O6 Yb1 O3 141.23(9) . . ?
O7 Yb1 O2 91.54(8) . . ?
O5 Yb1 O2 83.03(8) . . ?
O6 Yb1 O2 149.19(8) . . ?
O3 Yb1 O2 67.29(7) . . ?
O7 Yb1 O4 88.46(8) . . ?
O5 Yb1 O4 100.49(9) . . ?
O6 Yb1 O4 79.68(8) . . ?
O3 Yb1 O4 63.23(7) . . ?
O2 Yb1 O4 130.41(7) . . ?
O7 Yb1 O1 87.09(8) . . ?
O5 Yb1 O1 84.07(9) . . ?
O6 Yb1 O1 88.06(8) . . ?
O3 Yb1 O1 129.87(7) . . ?
O2 Yb1 O1 62.59(7) . . ?
O4 Yb1 O1 166.41(7) . . ?
O7 Yb1 Zn1 85.26(6) . . ?
O5 Yb1 Zn1 94.13(6) . . ?
O6 Yb1 Zn1 175.68(7) . . ?
O3 Yb1 Zn1 34.49(5) . . ?
O2 Yb1 Zn1 34.40(5) . . ?
O4 Yb1 Zn1 96.39(5) . . ?
O1 Yb1 Zn1 96.03(5) . . ?
O8 Zn1 O2 99.33(10) . . ?
O8 Zn1 O3 101.69(10) . . ?
O2 Zn1 O3 77.73(8) . . ?
O8 Zn1 N2 117.85(10) . . ?
O2 Zn1 N2 142.27(9) . . ?
O3 Zn1 N2 88.10(9) . . ?
O8 Zn1 N1 119.19(10) . . ?
O2 Zn1 N1 88.07(9) . . ?
O3 Zn1 N1 138.45(9) . . ?
N2 Zn1 N1 79.68(10) . . ?
O8 Zn1 Yb1 94.01(7) . . ?
O2 Zn1 Yb1 40.07(6) . . ?
O3 Zn1 Yb1 39.62(6) . . ?
N2 Zn1 Yb1 124.95(7) . . ?
N1 Zn1 Yb1 124.07(7) . . ?
C2 O1 C1 116.1(3) . . ?
C2 O1 Yb1 116.13(17) . . ?
C1 O1 Yb1 126.3(2) . . ?
C3 O2 Zn1 128.09(18) . . ?
C3 O2 Yb1 125.95(17) . . ?
Zn1 O2 Yb1 105.53(8) . . ?
C11 O3 Zn1 125.42(18) . . ?
C11 O3 Yb1 128.28(18) . . ?
Zn1 O3 Yb1 105.89(9) . . ?
C10 O4 C9 116.7(2) . . ?
C10 O4 Yb1 117.84(17) . . ?
C9 O4 Yb1 125.4(2) . . ?
C8 N1 C17 121.7(3) . . ?
C8 N1 Zn1 127.3(2) . . ?
C17 N1 Zn1 110.88(18) . . ?
C16 N2 C18 122.4(3) . . ?
C16 N2 Zn1 126.2(2) . . ?
C18 N2 Zn1 111.30(18) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 O1 125.7(3) . . ?
C7 C2 C3 121.9(3) . . ?
O1 C2 C3 112.4(2) . . ?
O2 C3 C4 124.9(3) . . ?
O2 C3 C2 116.9(3) . . ?
C4 C3 C2 118.1(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C8 117.6(3) . . ?
C3 C4 C8 123.3(3) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C2 C7 C6 119.3(3) . . ?
C2 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
N1 C8 C4 125.8(3) . . ?
N1 C8 H8A 117.1 . . ?
C4 C8 H8A 117.1 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 O4 125.4(3) . . ?
C15 C10 C11 121.9(3) . . ?
O4 C10 C11 112.8(3) . . ?
O3 C11 C12 124.7(3) . . ?
O3 C11 C10 116.7(3) . . ?
C12 C11 C10 118.5(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 C16 124.3(3) . . ?
C13 C12 C16 117.1(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C10 C15 C14 119.4(3) . . ?
C10 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
N2 C16 C12 124.8(3) . . ?
N2 C16 H16A 117.6 . . ?
C12 C16 H16A 117.6 . . ?
C22 C17 C18 119.5(3) . . ?
C22 C17 N1 124.3(3) . . ?
C18 C17 N1 116.2(2) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 N2 125.2(3) . . ?
C17 C18 N2 115.4(2) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22A 119.9 . . ?
C17 C22 H22A 119.9 . . ?
C23 O5 Yb1 141.5(2) . . ?
O5 C23 C24 112.9(3) . . ?
O5 C23 C25 109.9(3) . . ?
C24 C23 C25 110.1(3) . . ?
O5 C23 H23A 107.9 . . ?
C24 C23 H23A 107.9 . . ?
C25 C23 H23A 107.9 . . ?
F2 C24 F3 106.5(4) . . ?
F2 C24 F1 107.5(4) . . ?
F3 C24 F1 108.2(3) . . ?
F2 C24 C23 113.5(3) . . ?
F3 C24 C23 110.6(3) . . ?
F1 C24 C23 110.4(4) . . ?
F6 C25 F4 106.2(3) . . ?
F6 C25 F5 106.3(3) . . ?
F4 C25 F5 106.5(3) . . ?
F6 C25 C23 113.8(3) . . ?
F4 C25 C23 110.6(3) . . ?
F5 C25 C23 112.9(3) . . ?
C26 O6 Yb1 137.3(2) . . ?
O6 C26 C27 113.6(3) . . ?
O6 C26 C28 109.2(3) . . ?
C27 C26 C28 109.3(3) . . ?
O6 C26 H26A 108.2 . . ?
C27 C26 H26A 108.2 . . ?
C28 C26 H26A 108.2 . . ?
F7 C27 F9 111.1(3) . . ?
F8* C27 F9* 107.7(4) . . ?
F8* C27 F7* 105.8(4) . . ?
F9* C27 F7* 104.8(4) . . ?
F7 C27 F8 103.8(3) . . ?
F9 C27 F8 103.4(3) . . ?
F7 C27 C26 112.1(3) . . ?
F8* C27 C26 110.7(3) . . ?
F9 C27 C26 115.1(3) . . ?
F9* C27 C26 114.5(3) . . ?
F7* C27 C26 112.9(3) . . ?
F8 C27 C26 110.3(3) . . ?
F12 C28 F10 106.1(3) . . ?
F12 C28 F11 104.9(4) . . ?
F10 C28 F11 106.0(4) . . ?
F12 C28 C26 114.1(4) . . ?
F10 C28 C26 114.4(3) . . ?
F11 C28 C26 110.6(3) . . ?
C29 O7 Yb1 162.7(2) . . ?
O7 C29 C31 111.1(3) . . ?
O7 C29 C30 111.6(3) . . ?
C31 C29 C30 111.0(3) . . ?
O7 C29 H29A 107.6 . . ?
C31 C29 H29A 107.6 . . ?
C30 C29 H29A 107.6 . . ?
F14 C30 F13 107.5(3) . . ?
F14 C30 F15 106.8(3) . . ?
F13 C30 F15 106.1(3) . . ?
F14 C30 C29 113.6(3) . . ?
F13 C30 C29 109.7(3) . . ?
F15 C30 C29 112.7(3) . . ?
F18 C31 F16 106.5(4) . . ?
F18 C31 F17 107.0(3) . . ?
F16 C31 F17 106.5(3) . . ?
F18 C31 C29 110.5(3) . . ?
F16 C31 C29 113.5(3) . . ?
F17 C31 C29 112.4(3) . . ?
Zn1 O8 H8B 116(3) . . ?
Zn1 O8 H8C 110(4) . . ?
H8B O8 H8C 125(4) . . ?
Zn1 O8 H8B* 112(5) . . ?
Zn1 O8 H8C* 115(3) . . ?
H8B* O8 H8C* 124(4) . . ?
O10 Zn2 O12 95.07(8) . . ?
O10 Zn2 N3 91.88(9) . . ?
O12 Zn2 N3 167.18(9) . . ?
O10 Zn2 N4 157.39(9) . . ?
O12 Zn2 N4 88.97(9) . . ?
N3 Zn2 N4 80.57(10) . . ?
O10 Zn2 O12 100.74(8) . 3_666 ?
O12 Zn2 O12 87.73(8) . 3_666 ?
N3 Zn2 O12 101.56(9) . 3_666 ?
N4 Zn2 O12 101.64(9) . 3_666 ?
O10 Zn2 Zn2 101.07(6) . 3_666 ?
O12 Zn2 Zn2 45.03(6) . 3_666 ?
N3 Zn2 Zn2 143.47(7) . 3_666 ?
N4 Zn2 Zn2 97.51(7) . 3_666 ?
O12 Zn2 Zn2 42.70(6) 3_666 3_666 ?
C33 O9 C32 116.6(3) . . ?
C34 O10 Zn2 125.10(19) . . ?
C41 O11 C40 117.4(3) . . ?
C42 O12 Zn2 127.40(18) . . ?
C42 O12 Zn2 112.01(16) . 3_666 ?
Zn2 O12 Zn2 92.27(8) . 3_666 ?
C39 N3 C48 123.3(3) . . ?
C39 N3 Zn2 122.4(2) . . ?
C48 N3 Zn2 113.5(2) . . ?
C47 N4 C49 121.6(3) . . ?
C47 N4 Zn2 126.2(2) . . ?
C49 N4 Zn2 112.0(2) . . ?
O9 C32 H32A 109.5 . . ?
O9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 C38 124.8(3) . . ?
O9 C33 C34 113.5(3) . . ?
C38 C33 C34 121.7(3) . . ?
O10 C34 C35 125.5(3) . . ?
O10 C34 C33 117.7(3) . . ?
C35 C34 C33 116.8(3) . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 C39 116.2(3) . . ?
C34 C35 C39 124.1(3) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
C33 C38 C37 120.5(3) . . ?
C33 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
N3 C39 C35 126.3(3) . . ?
N3 C39 H39A 116.9 . . ?
C35 C39 H39A 116.9 . . ?
O11 C40 H40A 109.5 . . ?
O11 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O11 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 C46 124.3(3) . . ?
O11 C41 C42 114.4(3) . . ?
C46 C41 C42 121.2(3) . . ?
O12 C42 C43 123.4(3) . . ?
O12 C42 C41 118.5(3) . . ?
C43 C42 C41 118.1(3) . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 C47 124.9(3) . . ?
C44 C43 C47 115.7(3) . . ?
C45 C44 C43 121.4(3) . . ?
C45 C44 H44A 119.3 . . ?
C43 C44 H44A 119.3 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C45 120.0(3) . . ?
C41 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
N4 C47 C43 126.3(3) . . ?
N4 C47 H47A 116.9 . . ?
C43 C47 H47A 116.9 . . ?
C53 C48 N3 125.0(3) . . ?
C53 C48 C49 118.9(3) . . ?
N3 C48 C49 116.1(3) . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 N4 124.2(3) . . ?
C48 C49 N4 116.2(3) . . ?
C51 C50 C49 120.4(3) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51A 119.9 . . ?
C50 C51 H51A 119.9 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C52 C53 C48 120.7(3) . . ?
C52 C53 H53A 119.7 . . ?
C48 C53 H53A 119.7 . . ?

_refine_diff_density_max         2.017
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.117

