# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ybbisambenz
_database_code_depnum_ccdc_archive 'CCDC 1900930'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H64 N4 O Yb'
_chemical_formula_sum            'C44 H64 N4 O Yb'
_chemical_formula_weight         838.03

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

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

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

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

_cell_length_a                   10.58550(10)
_cell_length_b                   11.98560(10)
_cell_length_c                   16.2221(2)
_cell_angle_alpha                81.5750(10)
_cell_angle_beta                 87.1400(10)
_cell_angle_gamma                77.4170(10)
_cell_volume                     1986.70(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19142
_cell_measurement_theta_min      3.1690
_cell_measurement_theta_max      32.0260

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.392
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 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_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            39966
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         30.032
_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             11595
_reflns_number_gt                10625
_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 1.171.37.35'
_computing_cell_refinement       'CrysAlis Pro 1.171.37.35'
_computing_data_reduction        'CrysAlis Pro 1.171.37.35'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+0.9747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11595
_refine_ls_number_parameters     472
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.051
_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 0.66317(2) 0.71691(2) 0.27555(2) 0.01382(3) Uani 1 1 d . . . . .
N1 N 0.86651(15) 0.63362(13) 0.21302(10) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.88660(14) 0.43749(14) 0.25845(10) 0.0149(3) Uani 1 1 d . . . . .
N3 N 0.79896(14) 0.85425(13) 0.24526(10) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.75518(15) 0.95714(13) 0.35746(10) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.88448(17) 0.72059(16) 0.14846(11) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.84839(17) 0.83716(16) 0.16517(11) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.84677(18) 0.92638(17) 0.09922(12) 0.0180(4) Uani 1 1 d . . . . .
H3A H 0.817958 1.003999 0.109441 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8862(2) 0.90482(19) 0.01888(13) 0.0229(4) Uani 1 1 d . . . . .
H4A H 0.887861 0.967054 -0.024490 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9229(2) 0.7919(2) 0.00272(13) 0.0245(4) Uani 1 1 d . . . . .
H5A H 0.950790 0.776340 -0.051800 0.029 Uiso 1 1 calc R U . . .
C6 C 0.91897(19) 0.70152(18) 0.06625(12) 0.0193(4) Uani 1 1 d . . . . .
H6A H 0.940213 0.624570 0.053716 0.023 Uiso 1 1 calc R U . . .
C7 C 0.93760(17) 0.52396(16) 0.22435(11) 0.0134(3) Uani 1 1 d . . . . .
C8 C 1.08618(17) 0.48824(17) 0.21046(12) 0.0170(4) Uani 1 1 d . . . . .
C9 C 1.1425(2) 0.4214(2) 0.29334(15) 0.0295(5) Uani 1 1 d . . . . .
H9A H 1.236558 0.396520 0.287156 0.044 Uiso 1 1 calc R U . . .
H9B H 1.104252 0.353590 0.308738 0.044 Uiso 1 1 calc R U . . .
H9C H 1.122493 0.471478 0.336981 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1150(2) 0.4049(2) 0.14503(15) 0.0305(5) Uani 1 1 d . . . . .
H10A H 1.208691 0.375328 0.140825 0.046 Uiso 1 1 calc R U . . .
H10B H 1.082976 0.445959 0.090826 0.046 Uiso 1 1 calc R U . . .
H10C H 1.071863 0.340428 0.161710 0.046 Uiso 1 1 calc R U . . .
C11 C 1.1554(2) 0.58742(19) 0.18657(16) 0.0287(5) Uani 1 1 d . . . . .
H11A H 1.249243 0.557574 0.188897 0.043 Uiso 1 1 calc R U . . .
H11B H 1.129660 0.643907 0.225548 0.043 Uiso 1 1 calc R U . . .
H11C H 1.132003 0.624626 0.129884 0.043 Uiso 1 1 calc R U . . .
C12 C 0.75308(17) 0.46350(16) 0.27400(12) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.66367(18) 0.48635(17) 0.20804(12) 0.0161(4) Uani 1 1 d . . . . .
C14 C 0.53204(18) 0.51845(17) 0.22663(12) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.471748 0.534422 0.182761 0.022 Uiso 1 1 calc R U . . .
C15 C 0.48662(18) 0.52772(17) 0.30783(12) 0.0178(4) Uani 1 1 d . . . . .
H15A H 0.397090 0.555086 0.318842 0.021 Uiso 1 1 calc R U . . .
C16 C 0.57419(18) 0.49633(16) 0.37275(12) 0.0170(4) Uani 1 1 d . . . . .
H16A H 0.541075 0.497689 0.431498 0.020 Uiso 1 1 calc R U . . .
C17 C 0.70720(17) 0.46119(15) 0.35776(11) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.71183(19) 0.46651(19) 0.12042(12) 0.0236(4) Uani 1 1 d D . . . .
H18A H 0.807912 0.458530 0.118668 0.028 Uiso 0.534(5) 1 calc R U P A 1
H18B H 0.791218 0.499418 0.110549 0.028 Uiso 0.466(5) 1 calc R U P A 2
C19 C 0.6827(6) 0.3473(4) 0.1068(3) 0.0350(10) Uani 0.534(5) 1 d D . P A 1
H19A H 0.718259 0.288040 0.152809 0.053 Uiso 0.534(5) 1 calc R U P A 1
H19B H 0.722738 0.325445 0.054050 0.053 Uiso 0.534(5) 1 calc R U P A 1
H19C H 0.588861 0.354153 0.104895 0.053 Uiso 0.534(5) 1 calc R U P A 1
C20 C 0.6568(6) 0.5566(5) 0.0505(4) 0.0341(13) Uani 0.534(5) 1 d D . P A 1
H20A H 0.685140 0.628124 0.054579 0.051 Uiso 0.534(5) 1 calc R U P A 1
H20B H 0.562054 0.570931 0.053793 0.051 Uiso 0.534(5) 1 calc R U P A 1
H20C H 0.687029 0.529858 -0.002743 0.051 Uiso 0.534(5) 1 calc R U P A 1
C19* C 0.7528(7) 0.3434(4) 0.1106(4) 0.0350(10) Uani 0.466(5) 1 d D . P A 2
H19D H 0.782688 0.336328 0.053094 0.053 Uiso 0.466(5) 1 calc R U P A 2
H19E H 0.823501 0.306430 0.148782 0.053 Uiso 0.466(5) 1 calc R U P A 2
H19F H 0.679531 0.305564 0.123520 0.053 Uiso 0.466(5) 1 calc R U P A 2
C20* C 0.6157(6) 0.5332(6) 0.0536(4) 0.0341(13) Uani 0.466(5) 1 d D . P A 2
H20D H 0.590915 0.614385 0.062213 0.051 Uiso 0.466(5) 1 calc R U P A 2
H20E H 0.656341 0.527877 -0.001725 0.051 Uiso 0.466(5) 1 calc R U P A 2
H20F H 0.538504 0.499940 0.057567 0.051 Uiso 0.466(5) 1 calc R U P A 2
C21 C 0.80232(18) 0.40957(16) 0.42741(12) 0.0165(4) Uani 1 1 d . . . . .
H21A H 0.881384 0.442564 0.415453 0.020 Uiso 1 1 calc R U . . .
C22 C 0.7507(2) 0.43326(17) 0.51412(12) 0.0195(4) Uani 1 1 d . . . . .
H22A H 0.721642 0.516686 0.514133 0.029 Uiso 1 1 calc R U . . .
H22B H 0.819569 0.402752 0.554742 0.029 Uiso 1 1 calc R U . . .
H22C H 0.677789 0.395562 0.529160 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8421(2) 0.27810(17) 0.42676(13) 0.0209(4) Uani 1 1 d . . . . .
H23A H 0.880501 0.262516 0.372288 0.031 Uiso 1 1 calc R U . . .
H23B H 0.765552 0.244185 0.437281 0.031 Uiso 1 1 calc R U . . .
H23C H 0.905563 0.243995 0.470308 0.031 Uiso 1 1 calc R U . . .
C24 C 0.82925(17) 0.92786(16) 0.29360(12) 0.0154(3) Uani 1 1 d . . . . .
C25 C 0.95510(18) 0.97564(18) 0.28564(13) 0.0200(4) Uani 1 1 d . . . . .
C26 C 1.0686(2) 0.8974(3) 0.24634(18) 0.0424(7) Uani 1 1 d . . . . .
H26A H 1.147955 0.925326 0.251041 0.064 Uiso 1 1 calc R U . . .
H26B H 1.051402 0.898409 0.187401 0.064 Uiso 1 1 calc R U . . .
H26C H 1.079061 0.818380 0.275384 0.064 Uiso 1 1 calc R U . . .
C27 C 0.9293(3) 1.0979(2) 0.23689(15) 0.0329(5) Uani 1 1 d . . . . .
H27A H 1.004009 1.132659 0.241201 0.049 Uiso 1 1 calc R U . . .
H27B H 0.852131 1.145112 0.260148 0.049 Uiso 1 1 calc R U . . .
H27C H 0.915405 1.094114 0.178184 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9973(2) 0.98453(18) 0.37321(13) 0.0226(4) Uani 1 1 d . . . . .
H28A H 1.076334 1.015215 0.368878 0.034 Uiso 1 1 calc R U . . .
H28B H 1.014160 0.907770 0.406353 0.034 Uiso 1 1 calc R U . . .
H28C H 0.928409 1.036270 0.400285 0.034 Uiso 1 1 calc R U . . .
C29 C 0.64045(18) 0.91672(16) 0.36788(12) 0.0157(3) Uani 1 1 d . . . . .
C30 C 0.63159(19) 0.82027(16) 0.42840(12) 0.0172(4) Uani 1 1 d . . . . .
C31 C 0.51667(19) 0.77934(17) 0.43643(12) 0.0196(4) Uani 1 1 d . . . . .
H31A H 0.507281 0.716316 0.482549 0.024 Uiso 1 1 calc R U . . .
C32 C 0.4108(2) 0.83324(18) 0.38753(13) 0.0222(4) Uani 1 1 d . . . . .
H32A H 0.334821 0.802563 0.391634 0.027 Uiso 1 1 calc R U . . .
C33 C 0.41679(19) 0.93241(18) 0.33253(13) 0.0204(4) Uani 1 1 d . . . . .
H33A H 0.342468 0.971210 0.301346 0.024 Uiso 1 1 calc R U . . .
C34 C 0.52869(18) 0.97653(16) 0.32185(12) 0.0168(4) Uani 1 1 d . . . . .
C35 C 0.74049(19) 0.76337(17) 0.48932(12) 0.0194(4) Uani 1 1 d . . . . .
H35A H 0.706054 0.705341 0.529771 0.023 Uiso 1 1 calc R U . . .
C36 C 0.8611(2) 0.69658(17) 0.44757(13) 0.0216(4) Uani 1 1 d . . . . .
H36A H 0.835744 0.642272 0.415257 0.032 Uiso 1 1 calc R U . . .
H36B H 0.922222 0.653907 0.490422 0.032 Uiso 1 1 calc R U . . .
H36C H 0.902218 0.750933 0.410374 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7755(2) 0.84990(18) 0.54063(13) 0.0242(4) Uani 1 1 d . . . . .
H37A H 0.697131 0.889731 0.567619 0.036 Uiso 1 1 calc R U . . .
H37B H 0.813932 0.906516 0.503785 0.036 Uiso 1 1 calc R U . . .
H37C H 0.837817 0.808671 0.583243 0.036 Uiso 1 1 calc R U . . .
C38 C 0.53423(19) 1.08898(17) 0.26596(13) 0.0200(4) Uani 1 1 d . . . . .
H38A H 0.615346 1.075280 0.231177 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4206(2) 1.1322(2) 0.20672(15) 0.0289(5) Uani 1 1 d . . . . .
H39A H 0.415450 1.072095 0.172806 0.043 Uiso 1 1 calc R U . . .
H39B H 0.433520 1.201699 0.170242 0.043 Uiso 1 1 calc R U . . .
H39C H 0.339972 1.150419 0.239142 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5429(2) 1.18322(18) 0.31921(15) 0.0267(5) Uani 1 1 d . . . . .
H40A H 0.614770 1.154762 0.357862 0.040 Uiso 1 1 calc R U . . .
H40B H 0.461736 1.202746 0.350887 0.040 Uiso 1 1 calc R U . . .
H40C H 0.557668 1.252154 0.282775 0.040 Uiso 1 1 calc R U . . .
O1S O 0.51718(12) 0.79120(12) 0.16240(9) 0.0196(3) Uani 1 1 d . . . . .
C1S C 0.37799(19) 0.8026(2) 0.16621(14) 0.0244(4) Uani 1 1 d . . . . .
H1SA H 0.334002 0.878709 0.181464 0.029 Uiso 1 1 calc R U . . .
H1SB H 0.353212 0.741118 0.207390 0.029 Uiso 1 1 calc R U . . .
C2S C 0.3440(2) 0.7908(2) 0.07928(14) 0.0274(5) Uani 1 1 d . . . . .
H2SA H 0.252417 0.827481 0.067230 0.033 Uiso 1 1 calc R U . . .
H2SB H 0.360153 0.708737 0.070699 0.033 Uiso 1 1 calc R U . . .
C3S C 0.4357(2) 0.8545(3) 0.02569(17) 0.0457(7) Uani 1 1 d . . . . .
H3SA H 0.468158 0.814967 -0.023052 0.055 Uiso 1 1 calc R U . . .
H3SB H 0.391324 0.934871 0.005616 0.055 Uiso 1 1 calc R U . . .
C4S C 0.5465(2) 0.8528(2) 0.08266(14) 0.0270(5) Uani 1 1 d . . . . .
H4SA H 0.629784 0.813040 0.059627 0.032 Uiso 1 1 calc R U . . .
H4SB H 0.552666 0.932483 0.088654 0.032 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 N3 2.3959(15) . ?
Yb1 O1S 2.3989(14) . ?
Yb1 N1 2.4086(15) . ?
Yb1 C30 2.9037(18) . ?
Yb1 C29 2.9666(18) . ?
Yb1 C12 2.9820(18) . ?
Yb1 C2 3.0417(18) . ?
Yb1 C1 3.0458(18) . ?
Yb1 C31 3.0722(19) . ?
Yb1 C17 3.1036(18) . ?
Yb1 C13 3.1170(19) . ?
Yb1 C16 3.1747(19) . ?
N1 C7 1.356(2) . ?
N1 C1 1.402(2) . ?
N2 C7 1.311(2) . ?
N2 C12 1.398(2) . ?
N3 C24 1.359(2) . ?
N3 C2 1.402(2) . ?
N4 C24 1.310(2) . ?
N4 C29 1.397(2) . ?
C1 C6 1.403(3) . ?
C1 C2 1.428(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.392(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.551(2) . ?
C8 C11 1.522(3) . ?
C8 C9 1.536(3) . ?
C8 C10 1.537(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.418(3) . ?
C12 C13 1.421(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.520(3) . ?
C14 C15 1.391(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.399(3) . ?
C16 H16A 1.0000 . ?
C17 C21 1.520(3) . ?
C18 C19* 1.474(5) . ?
C18 C20 1.491(5) . ?
C18 C20* 1.533(6) . ?
C18 C19 1.574(5) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19* H19D 0.9800 . ?
C19* H19E 0.9800 . ?
C19* H19F 0.9800 . ?
C20* H20D 0.9800 . ?
C20* H20E 0.9800 . ?
C20* H20F 0.9800 . ?
C21 C22 1.527(3) . ?
C21 C23 1.541(3) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.553(3) . ?
C25 C26 1.528(3) . ?
C25 C28 1.535(3) . ?
C25 C27 1.535(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.419(3) . ?
C29 C34 1.426(3) . ?
C30 C31 1.401(3) . ?
C30 C35 1.531(3) . ?
C31 C32 1.388(3) . ?
C31 H31A 1.0000 . ?
C32 C33 1.389(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33A 0.9500 . ?
C34 C38 1.521(3) . ?
C35 C36 1.535(3) . ?
C35 C37 1.535(3) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.529(3) . ?
C38 C40 1.539(3) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1S C4S 1.448(2) . ?
O1S C1S 1.449(2) . ?
C1S C2S 1.506(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.525(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.524(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Yb1 O1S 97.29(5) . . ?
N3 Yb1 N1 68.55(5) . . ?
O1S Yb1 N1 105.90(5) . . ?
N3 Yb1 C30 79.21(5) . . ?
O1S Yb1 C30 120.97(5) . . ?
N1 Yb1 C30 125.70(5) . . ?
N3 Yb1 C29 57.43(5) . . ?
O1S Yb1 C29 103.33(5) . . ?
N1 Yb1 C29 120.76(5) . . ?
C30 Yb1 C29 27.96(5) . . ?
N3 Yb1 C12 124.45(5) . . ?
O1S Yb1 C12 107.86(5) . . ?
N1 Yb1 C12 57.31(5) . . ?
C30 Yb1 C12 122.52(5) . . ?
C29 Yb1 C12 147.83(5) . . ?
N3 Yb1 C2 26.66(5) . . ?
O1S Yb1 C2 83.92(5) . . ?
N1 Yb1 C2 51.07(5) . . ?
C30 Yb1 C2 105.87(5) . . ?
C29 Yb1 C2 82.99(5) . . ?
C12 Yb1 C2 107.72(5) . . ?
N3 Yb1 C1 50.91(5) . . ?
O1S Yb1 C1 87.60(5) . . ?
N1 Yb1 C1 26.66(5) . . ?
C30 Yb1 C1 126.38(5) . . ?
C29 Yb1 C1 108.32(5) . . ?
C12 Yb1 C1 80.99(5) . . ?
C2 Yb1 C1 27.14(5) . . ?
N3 Yb1 C31 104.16(5) . . ?
O1S Yb1 C31 107.37(5) . . ?
N1 Yb1 C31 146.61(5) . . ?
C30 Yb1 C31 26.93(5) . . ?
C29 Yb1 C31 47.49(5) . . ?
C12 Yb1 C31 113.62(5) . . ?
C2 Yb1 C31 130.38(5) . . ?
C1 Yb1 C31 153.28(5) . . ?
N3 Yb1 C17 134.34(5) . . ?
O1S Yb1 C17 121.79(5) . . ?
N1 Yb1 C17 78.02(5) . . ?
C30 Yb1 C17 97.22(5) . . ?
C29 Yb1 C17 124.66(5) . . ?
C12 Yb1 C17 26.86(5) . . ?
C2 Yb1 C17 128.52(5) . . ?
C1 Yb1 C17 104.15(5) . . ?
C31 Yb1 C17 86.95(5) . . ?
N3 Yb1 C13 132.13(5) . . ?
O1S Yb1 C13 81.10(5) . . ?
N1 Yb1 C13 66.14(5) . . ?
C30 Yb1 C13 141.89(5) . . ?
C29 Yb1 C13 169.40(5) . . ?
C12 Yb1 C13 26.82(5) . . ?
C2 Yb1 C13 107.20(5) . . ?
C1 Yb1 C13 81.29(5) . . ?
C31 Yb1 C13 122.11(5) . . ?
C17 Yb1 C13 46.54(5) . . ?
N3 Yb1 C16 155.83(5) . . ?
O1S Yb1 C16 106.82(5) . . ?
N1 Yb1 C16 102.41(5) . . ?
C30 Yb1 C16 89.56(5) . . ?
C29 Yb1 C16 116.57(5) . . ?
C12 Yb1 C16 46.19(5) . . ?
C2 Yb1 C16 153.48(5) . . ?
C1 Yb1 C16 127.17(5) . . ?
C31 Yb1 C16 70.51(5) . . ?
C17 Yb1 C16 25.71(5) . . ?
C13 Yb1 C16 52.85(5) . . ?
C7 N1 C1 125.74(15) . . ?
C7 N1 Yb1 130.36(12) . . ?
C1 N1 Yb1 102.91(11) . . ?
C7 N2 C12 116.00(16) . . ?
C24 N3 C2 126.63(16) . . ?
C24 N3 Yb1 129.99(12) . . ?
C2 N3 Yb1 103.29(11) . . ?
C24 N4 C29 116.38(16) . . ?
N1 C1 C6 124.03(17) . . ?
N1 C1 C2 117.36(16) . . ?
C6 C1 C2 118.04(17) . . ?
N1 C1 Yb1 50.43(8) . . ?
C6 C1 Yb1 141.59(13) . . ?
C2 C1 Yb1 76.27(10) . . ?
C3 C2 N3 123.72(17) . . ?
C3 C2 C1 118.80(17) . . ?
N3 C2 C1 116.84(16) . . ?
C3 C2 Yb1 140.29(13) . . ?
N3 C2 Yb1 50.05(9) . . ?
C1 C2 Yb1 76.59(10) . . ?
C4 C3 C2 121.83(18) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C5 C4 C3 119.43(19) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 119.92(19) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.84(19) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
N2 C7 N1 121.31(16) . . ?
N2 C7 C8 112.73(16) . . ?
N1 C7 C8 125.50(16) . . ?
C11 C8 C9 107.23(17) . . ?
C11 C8 C10 110.12(18) . . ?
C9 C8 C10 107.53(18) . . ?
C11 C8 C7 115.50(16) . . ?
C9 C8 C7 106.77(16) . . ?
C10 C8 C7 109.34(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C17 118.80(16) . . ?
N2 C12 C13 121.23(16) . . ?
C17 C12 C13 119.90(16) . . ?
N2 C12 Yb1 109.60(11) . . ?
C17 C12 Yb1 81.35(10) . . ?
C13 C12 Yb1 81.90(11) . . ?
C14 C13 C12 118.73(17) . . ?
C14 C13 C18 121.30(17) . . ?
C12 C13 C18 119.79(16) . . ?
C14 C13 Yb1 81.13(11) . . ?
C12 C13 Yb1 71.28(10) . . ?
C18 C13 Yb1 121.77(13) . . ?
C15 C14 C13 121.64(18) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.09(17) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 C17 121.51(17) . . ?
C15 C16 Yb1 78.86(11) . . ?
C17 C16 Yb1 74.30(11) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
Yb1 C16 H16A 119.2 . . ?
C16 C17 C12 118.55(17) . . ?
C16 C17 C21 122.45(16) . . ?
C12 C17 C21 118.71(16) . . ?
C16 C17 Yb1 79.98(11) . . ?
C12 C17 Yb1 71.79(10) . . ?
C21 C17 Yb1 123.48(11) . . ?
C19* C18 C13 113.4(3) . . ?
C20 C18 C13 117.2(3) . . ?
C19* C18 C20* 112.0(4) . . ?
C13 C18 C20* 112.4(3) . . ?
C20 C18 C19 109.3(3) . . ?
C13 C18 C19 106.4(2) . . ?
C20 C18 H18A 107.9 . . ?
C13 C18 H18A 107.9 . . ?
C19 C18 H18A 107.9 . . ?
C19* C18 H18B 106.1 . . ?
C13 C18 H18B 106.1 . . ?
C20* C18 H18B 106.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19* H19D 109.5 . . ?
C18 C19* H19E 109.5 . . ?
H19D C19* H19E 109.5 . . ?
C18 C19* H19F 109.5 . . ?
H19D C19* H19F 109.5 . . ?
H19E C19* H19F 109.5 . . ?
C18 C20* H20D 109.5 . . ?
C18 C20* H20E 109.5 . . ?
H20D C20* H20E 109.5 . . ?
C18 C20* H20F 109.5 . . ?
H20D C20* H20F 109.5 . . ?
H20E C20* H20F 109.5 . . ?
C17 C21 C22 114.41(16) . . ?
C17 C21 C23 108.62(15) . . ?
C22 C21 C23 109.20(16) . . ?
C17 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
C23 C21 H21A 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N3 120.53(17) . . ?
N4 C24 C25 113.73(16) . . ?
N3 C24 C25 125.51(16) . . ?
C26 C25 C28 106.50(18) . . ?
C26 C25 C27 110.6(2) . . ?
C28 C25 C27 107.20(17) . . ?
C26 C25 C24 113.26(17) . . ?
C28 C25 C24 108.79(16) . . ?
C27 C25 C24 110.23(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 120.21(17) . . ?
N4 C29 C34 120.29(17) . . ?
C30 C29 C34 119.37(17) . . ?
N4 C29 Yb1 109.21(11) . . ?
C30 C29 Yb1 73.56(10) . . ?
C34 C29 Yb1 90.59(11) . . ?
C31 C30 C29 119.28(18) . . ?
C31 C30 C35 118.33(17) . . ?
C29 C30 C35 122.28(17) . . ?
C31 C30 Yb1 83.25(11) . . ?
C29 C30 Yb1 78.49(11) . . ?
C35 C30 Yb1 111.63(11) . . ?
C32 C31 C30 121.02(19) . . ?
C32 C31 Yb1 87.66(12) . . ?
C30 C31 Yb1 69.82(10) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
Yb1 C31 H31A 119.3 . . ?
C31 C32 C33 119.45(18) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 121.83(19) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C33 C34 C29 118.73(18) . . ?
C33 C34 C38 122.42(18) . . ?
C29 C34 C38 118.79(17) . . ?
C30 C35 C36 113.39(16) . . ?
C30 C35 C37 112.01(16) . . ?
C36 C35 C37 111.33(17) . . ?
C30 C35 H35A 106.5 . . ?
C36 C35 H35A 106.5 . . ?
C37 C35 H35A 106.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 113.98(17) . . ?
C34 C38 C40 110.11(17) . . ?
C39 C38 C40 109.64(17) . . ?
C34 C38 H38A 107.6 . . ?
C39 C38 H38A 107.6 . . ?
C40 C38 H38A 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4S O1S C1S 106.28(15) . . ?
C4S O1S Yb1 126.54(11) . . ?
C1S O1S Yb1 126.24(12) . . ?
O1S C1S C2S 104.07(16) . . ?
O1S C1S H1SA 110.9 . . ?
C2S C1S H1SA 110.9 . . ?
O1S C1S H1SB 110.9 . . ?
C2S C1S H1SB 110.9 . . ?
H1SA C1S H1SB 109.0 . . ?
C1S C2S C3S 102.23(19) . . ?
C1S C2S H2SA 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
H2SA C2S H2SB 109.2 . . ?
C4S C3S C2S 105.22(19) . . ?
C4S C3S H3SA 110.7 . . ?
C2S C3S H3SA 110.7 . . ?
C4S C3S H3SB 110.7 . . ?
C2S C3S H3SB 110.7 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S C3S 106.23(17) . . ?
O1S C4S H4SA 110.5 . . ?
C3S C4S H4SA 110.5 . . ?
O1S C4S H4SB 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
H4SA C4S H4SB 108.7 . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_ybiamthf
_database_code_depnum_ccdc_archive 'CCDC 1900931'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H73 I2 N4 O2 Yb'
_chemical_formula_sum            'C48 H73 I2 N4 O2 Yb'
_chemical_formula_weight         1164.94

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'
I I -0.4742 1.8119 '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                   10.0868(7)
_cell_length_b                   27.7319(18)
_cell_length_c                   17.9352(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.1840(10)
_cell_angle_gamma                90
_cell_volume                     5016.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9726
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      33.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.133
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68901
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14647
_reflns_number_gt                12833
_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       APEX2
_computing_cell_refinement       'Saint 8.34a'
_computing_data_reduction        'Saint 8.34a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+8.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14647
_refine_ls_number_parameters     537
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.19843(2) 0.59619(2) 0.37895(2) 0.01687(4) Uani 1 1 d . . . . .
I1 I 0.25539(2) 0.51620(2) 0.48306(2) 0.02680(5) Uani 1 1 d . . . . .
I2 I 0.04612(2) 0.67089(2) 0.29830(2) 0.02649(5) Uani 1 1 d . . . . .
N1 N 0.3799(2) 0.59213(8) 0.30064(12) 0.0161(4) Uani 1 1 d . . . . .
N2 N 0.3822(2) 0.64053(8) 0.39841(12) 0.0166(4) Uani 1 1 d . . . . .
N3 N 0.3688(2) 0.74080(8) 0.40444(13) 0.0184(4) Uani 1 1 d . . . . .
H3A H 0.310315 0.726098 0.375913 0.022 Uiso 1 1 calc R U . . .
N4 N 0.4960(2) 0.80705(8) 0.42312(13) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.4564(3) 0.62018(9) 0.34372(14) 0.0158(5) Uani 1 1 d . . . . .
C2 C 0.6065(3) 0.62876(10) 0.33591(15) 0.0188(5) Uani 1 1 d . . . . .
C3 C 0.6332(3) 0.68333(11) 0.3316(2) 0.0293(7) Uani 1 1 d . . . . .
H3B H 0.582206 0.697216 0.290222 0.044 Uiso 1 1 calc R U . . .
H3C H 0.727959 0.688894 0.323302 0.044 Uiso 1 1 calc R U . . .
H3D H 0.606407 0.698615 0.378424 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6782(4) 0.60716(15) 0.4038(2) 0.0350(7) Uani 1 1 d . . . . .
H4B H 0.648053 0.573941 0.411556 0.052 Uiso 1 1 calc R U . . .
H4C H 0.658176 0.626438 0.448186 0.052 Uiso 1 1 calc R U . . .
H4D H 0.774039 0.607314 0.395090 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6698(3) 0.60536(12) 0.26698(19) 0.0265(6) Uani 1 1 d . . . . .
H5A H 0.627366 0.617954 0.221778 0.040 Uiso 1 1 calc R U . . .
H5B H 0.657728 0.570327 0.269234 0.040 Uiso 1 1 calc R U . . .
H5C H 0.764735 0.612874 0.265975 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4104(3) 0.56829(10) 0.23241(15) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.3959(3) 0.59281(11) 0.16349(16) 0.0222(6) Uani 1 1 d . . . . .
C8 C 0.4123(4) 0.56677(13) 0.09763(18) 0.0319(7) Uani 1 1 d . . . . .
H8A H 0.403399 0.582833 0.051095 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4409(4) 0.51834(14) 0.0987(2) 0.0372(8) Uani 1 1 d . . . . .
H9A H 0.451248 0.501304 0.053146 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4548(3) 0.49453(12) 0.16515(19) 0.0304(7) Uani 1 1 d . . . . .
H10A H 0.474411 0.461027 0.165009 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4405(3) 0.51857(10) 0.23324(17) 0.0222(6) Uani 1 1 d . . . . .
C12 C 0.3608(3) 0.64613(12) 0.15782(17) 0.0275(6) Uani 1 1 d . . . . .
H12A H 0.348351 0.659032 0.209386 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4717(4) 0.67508(14) 0.1199(2) 0.0382(8) Uani 1 1 d . . . . .
H13A H 0.552263 0.673524 0.150501 0.057 Uiso 1 1 calc R U . . .
H13B H 0.443900 0.708773 0.114569 0.057 Uiso 1 1 calc R U . . .
H13C H 0.489540 0.661416 0.070594 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2315(4) 0.65343(15) 0.1143(2) 0.0398(8) Uani 1 1 d . . . . .
H14A H 0.160106 0.635246 0.138322 0.060 Uiso 1 1 calc R U . . .
H14B H 0.242827 0.641933 0.063036 0.060 Uiso 1 1 calc R U . . .
H14C H 0.208758 0.687787 0.113648 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4585(3) 0.48966(10) 0.30473(18) 0.0230(6) Uani 1 1 d . . . . .
H15A H 0.446631 0.511945 0.348027 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5970(3) 0.46752(12) 0.3098(2) 0.0331(7) Uani 1 1 d . . . . .
H16A H 0.663772 0.493057 0.305674 0.050 Uiso 1 1 calc R U . . .
H16B H 0.608870 0.444300 0.269176 0.050 Uiso 1 1 calc R U . . .
H16C H 0.607249 0.451022 0.357789 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3542(3) 0.44939(12) 0.3103(2) 0.0308(7) Uani 1 1 d . . . . .
H17A H 0.265264 0.463439 0.306594 0.046 Uiso 1 1 calc R U . . .
H17B H 0.363670 0.432793 0.358283 0.046 Uiso 1 1 calc R U . . .
H17C H 0.367139 0.426283 0.269652 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4249(3) 0.66512(10) 0.46388(15) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.4566(3) 0.63939(11) 0.52858(16) 0.0256(6) Uani 1 1 d . . . . .
H19A H 0.458823 0.605156 0.527007 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4848(4) 0.66287(12) 0.59488(17) 0.0323(7) Uani 1 1 d . . . . .
H20A H 0.509294 0.644827 0.637799 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4773(4) 0.71272(11) 0.59860(17) 0.0317(7) Uani 1 1 d . . . . .
H21A H 0.497514 0.728945 0.643884 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4402(4) 0.73881(10) 0.53598(17) 0.0263(6) Uani 1 1 d . . . . .
H22A H 0.432230 0.772879 0.539135 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4144(3) 0.71558(10) 0.46813(15) 0.0196(5) Uani 1 1 d . . . . .
C24 C 0.4082(3) 0.78661(9) 0.38298(15) 0.0158(5) Uani 1 1 d . . . . .
C25 C 0.3350(3) 0.80521(10) 0.31287(15) 0.0182(5) Uani 1 1 d . . . . .
C26 C 0.3898(3) 0.85379(11) 0.28614(17) 0.0240(6) Uani 1 1 d . . . . .
H26A H 0.341930 0.863990 0.241203 0.036 Uiso 1 1 calc R U . . .
H26B H 0.484330 0.850431 0.274755 0.036 Uiso 1 1 calc R U . . .
H26C H 0.378223 0.878005 0.325385 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3507(3) 0.76895(11) 0.24854(17) 0.0257(6) Uani 1 1 d . . . . .
H27A H 0.304157 0.781066 0.204283 0.038 Uiso 1 1 calc R U . . .
H27B H 0.312820 0.737831 0.263195 0.038 Uiso 1 1 calc R U . . .
H27C H 0.444960 0.764876 0.237162 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1877(3) 0.81108(12) 0.3313(2) 0.0282(6) Uani 1 1 d . . . . .
H28A H 0.140302 0.823056 0.287281 0.042 Uiso 1 1 calc R U . . .
H28B H 0.177759 0.834113 0.372353 0.042 Uiso 1 1 calc R U . . .
H28C H 0.150896 0.779822 0.346100 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5515(3) 0.85316(9) 0.42197(15) 0.0178(5) Uani 1 1 d . . . . .
C30 C 0.4917(3) 0.89094(10) 0.46292(17) 0.0229(6) Uani 1 1 d . . . . .
C31 C 0.5616(4) 0.93394(11) 0.47126(19) 0.0313(7) Uani 1 1 d . . . . .
H31A H 0.523497 0.959313 0.499594 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6845(4) 0.94071(11) 0.4396(2) 0.0342(8) Uani 1 1 d . . . . .
H32A H 0.730012 0.970459 0.445627 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7410(3) 0.90360(11) 0.39871(19) 0.0281(6) Uani 1 1 d . . . . .
H33A H 0.825004 0.908503 0.376093 0.034 Uiso 1 1 calc R U . . .
C34 C 0.6776(3) 0.85928(10) 0.39003(16) 0.0207(5) Uani 1 1 d . . . . .
C35 C 0.3558(3) 0.88510(13) 0.49773(19) 0.0298(7) Uani 1 1 d . . . . .
H35A H 0.321012 0.852719 0.482855 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3624(5) 0.8865(2) 0.5826(2) 0.0569(13) Uani 1 1 d . . . . .
H36A H 0.424511 0.861796 0.600358 0.085 Uiso 1 1 calc R U . . .
H36B H 0.274147 0.880106 0.603093 0.085 Uiso 1 1 calc R U . . .
H36C H 0.392756 0.918329 0.598930 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2579(4) 0.92332(15) 0.4683(3) 0.0482(10) Uani 1 1 d . . . . .
H37A H 0.253101 0.921394 0.413839 0.072 Uiso 1 1 calc R U . . .
H37B H 0.288420 0.955487 0.483100 0.072 Uiso 1 1 calc R U . . .
H37C H 0.169843 0.917378 0.489390 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7438(3) 0.81757(12) 0.35035(18) 0.0257(6) Uani 1 1 d . . . . .
H38A H 0.672151 0.795381 0.332698 0.031 Uiso 1 1 calc R U . . .
C39 C 0.8291(4) 0.78961(13) 0.4058(2) 0.0355(7) Uani 1 1 d . . . . .
H39A H 0.773795 0.778474 0.447230 0.053 Uiso 1 1 calc R U . . .
H39B H 0.899383 0.810636 0.425094 0.053 Uiso 1 1 calc R U . . .
H39C H 0.868908 0.761750 0.380830 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8242(4) 0.83261(17) 0.2821(2) 0.0443(9) Uani 1 1 d . . . . .
H40A H 0.767247 0.850623 0.247605 0.066 Uiso 1 1 calc R U . . .
H40B H 0.858482 0.803797 0.257079 0.066 Uiso 1 1 calc R U . . .
H40C H 0.898430 0.853040 0.297888 0.066 Uiso 1 1 calc R U . . .
O1 O 0.0806(2) 0.54136(8) 0.30923(12) 0.0248(4) Uani 1 1 d . . . . .
C41 C -0.0204(4) 0.50903(13) 0.3390(2) 0.0342(7) Uani 1 1 d . . . . .
H41A H -0.104855 0.526472 0.346968 0.041 Uiso 1 1 calc R U . . .
H41B H 0.008886 0.494901 0.387001 0.041 Uiso 1 1 calc R U . . .
C42 C -0.0367(4) 0.47092(13) 0.2815(3) 0.0438(10) Uani 1 1 d D . . . .
H42A H -0.123406 0.454452 0.286041 0.053 Uiso 0.764(17) 1 calc R U P A 1
H42B H 0.035276 0.446729 0.284342 0.053 Uiso 0.764(17) 1 calc R U P A 1
H42C H -0.131975 0.464411 0.272567 0.053 Uiso 0.236(17) 1 calc R U P A 2
H42D H 0.006302 0.440663 0.298051 0.053 Uiso 0.236(17) 1 calc R U P A 2
C43 C -0.0289(9) 0.4998(2) 0.2115(3) 0.0470(17) Uani 0.764(17) 1 d D . P A 1
H43A H -0.116208 0.514033 0.199066 0.056 Uiso 0.764(17) 1 calc R U P A 1
H43B H 0.000352 0.479428 0.169290 0.056 Uiso 0.764(17) 1 calc R U P A 1
C43* C 0.029(3) 0.4896(5) 0.2099(8) 0.0470(17) Uani 0.236(17) 1 d D . P A 2
H43C H 0.105219 0.469073 0.196088 0.056 Uiso 0.236(17) 1 calc R U P A 2
H43D H -0.035388 0.489875 0.168090 0.056 Uiso 0.236(17) 1 calc R U P A 2
C44 C 0.0735(4) 0.53953(14) 0.22794(19) 0.0355(8) Uani 1 1 d D . . . .
H44A H 0.160865 0.531240 0.206423 0.043 Uiso 0.764(17) 1 calc R U P A 1
H44B H 0.044079 0.570873 0.207283 0.043 Uiso 0.764(17) 1 calc R U P A 1
H44C H 0.161480 0.546067 0.205783 0.043 Uiso 0.236(17) 1 calc R U P A 2
H44D H 0.009407 0.563578 0.208733 0.043 Uiso 0.236(17) 1 calc R U P A 2
O2 O 0.0947(3) 0.62895(8) 0.48183(13) 0.0300(5) Uani 1 1 d . . . . .
C45 C 0.0922(5) 0.67914(13) 0.5052(3) 0.0489(11) Uani 1 1 d D . . . .
H45A H 0.118453 0.700908 0.464028 0.059 Uiso 0.706(8) 1 calc R U P B 1
H45B H 0.151181 0.684692 0.548551 0.059 Uiso 0.706(8) 1 calc R U P B 1
H45C H 0.056143 0.699675 0.464757 0.059 Uiso 0.294(8) 1 calc R U P B 2
H45D H 0.182949 0.690326 0.517295 0.059 Uiso 0.294(8) 1 calc R U P B 2
C46 C -0.0541(6) 0.68611(18) 0.5260(3) 0.0418(12) Uani 0.706(8) 1 d D . P B 1
H46A H -0.065745 0.714052 0.559735 0.050 Uiso 0.706(8) 1 calc R U P B 1
H46B H -0.110039 0.690638 0.481125 0.050 Uiso 0.706(8) 1 calc R U P B 1
C46* C 0.0055(12) 0.6821(4) 0.5727(7) 0.0418(12) Uani 0.294(8) 1 d D . P B 2
H46C H 0.058733 0.679496 0.619027 0.050 Uiso 0.294(8) 1 calc R U P B 2
H46D H -0.044598 0.712777 0.573539 0.050 Uiso 0.294(8) 1 calc R U P B 2
C47 C -0.0857(5) 0.64003(16) 0.5645(3) 0.0526(11) Uani 1 1 d D . . . .
H47A H -0.181335 0.632487 0.560326 0.063 Uiso 0.706(8) 1 calc R U P B 1
H47B H -0.060892 0.641589 0.617862 0.063 Uiso 0.706(8) 1 calc R U P B 1
H47C H -0.114086 0.627867 0.613782 0.063 Uiso 0.294(8) 1 calc R U P B 2
H47D H -0.165171 0.648851 0.534972 0.063 Uiso 0.294(8) 1 calc R U P B 2
C48 C -0.0045(4) 0.60337(13) 0.5246(2) 0.0373(8) Uani 1 1 d . . . . .
H48A H 0.038669 0.581446 0.560829 0.045 Uiso 1 1 calc R U . . .
H48B H -0.061408 0.583916 0.491050 0.045 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 N2 2.251(2) . ?
Yb1 O1 2.298(2) . ?
Yb1 O2 2.310(2) . ?
Yb1 N1 2.313(2) . ?
Yb1 C1 2.762(3) . ?
Yb1 I2 2.9545(3) . ?
Yb1 I1 2.9547(3) . ?
N1 C1 1.340(3) . ?
N1 C6 1.425(3) . ?
N2 C1 1.359(3) . ?
N2 C18 1.423(3) . ?
N3 C24 1.386(3) . ?
N3 C23 1.415(4) . ?
N3 H3A 0.8800 . ?
N4 C24 1.272(4) . ?
N4 C29 1.396(3) . ?
C1 C2 1.539(4) . ?
C2 C4 1.536(4) . ?
C2 C5 1.537(4) . ?
C2 C3 1.539(4) . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.412(4) . ?
C6 C7 1.418(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.524(4) . ?
C8 C9 1.374(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.369(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(4) . ?
C10 H10A 0.9500 . ?
C11 C15 1.523(4) . ?
C12 C14 1.531(5) . ?
C12 C13 1.537(5) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(4) . ?
C15 C17 1.538(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.398(4) . ?
C18 C23 1.406(4) . ?
C19 C20 1.385(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.401(4) . ?
C22 H22A 0.9500 . ?
C24 C25 1.545(4) . ?
C25 C28 1.532(4) . ?
C25 C26 1.534(4) . ?
C25 C27 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.407(4) . ?
C29 C30 1.415(4) . ?
C30 C31 1.393(4) . ?
C30 C35 1.517(5) . ?
C31 C32 1.378(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.387(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33A 0.9500 . ?
C34 C38 1.514(4) . ?
C35 C36 1.524(5) . ?
C35 C37 1.540(5) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.525(5) . ?
C38 C40 1.528(5) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1 C41 1.460(4) . ?
O1 C44 1.460(4) . ?
C41 C42 1.486(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.491(6) . ?
C42 C43* 1.536(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C43 C44 1.538(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43* C44 1.491(10) . ?
C43* H43C 0.9900 . ?
C43* H43D 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
O2 C48 1.448(4) . ?
O2 C45 1.454(4) . ?
C45 C46* 1.498(9) . ?
C45 C46 1.536(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.487(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46* C47 1.493(9) . ?
C46* H46C 0.9900 . ?
C46* H46D 0.9900 . ?
C47 C48 1.489(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Yb1 O1 150.50(8) . . ?
N2 Yb1 O2 92.08(8) . . ?
O1 Yb1 O2 117.38(8) . . ?
N2 Yb1 N1 57.85(8) . . ?
O1 Yb1 N1 92.66(8) . . ?
O2 Yb1 N1 149.92(8) . . ?
N2 Yb1 C1 29.25(8) . . ?
O1 Yb1 C1 121.42(8) . . ?
O2 Yb1 C1 121.18(8) . . ?
N1 Yb1 C1 28.93(8) . . ?
N2 Yb1 I2 96.87(6) . . ?
O1 Yb1 I2 86.00(6) . . ?
O2 Yb1 I2 83.06(6) . . ?
N1 Yb1 I2 98.51(6) . . ?
C1 Yb1 I2 102.01(5) . . ?
N2 Yb1 I1 98.84(6) . . ?
O1 Yb1 I1 86.92(6) . . ?
O2 Yb1 I1 83.00(6) . . ?
N1 Yb1 I1 101.22(6) . . ?
C1 Yb1 I1 98.28(5) . . ?
I2 Yb1 I1 159.309(7) . . ?
C1 N1 C6 129.7(2) . . ?
C1 N1 Yb1 94.44(16) . . ?
C6 N1 Yb1 135.85(18) . . ?
C1 N2 C18 129.0(2) . . ?
C1 N2 Yb1 96.69(16) . . ?
C18 N2 Yb1 129.53(17) . . ?
C24 N3 C23 125.8(2) . . ?
C24 N3 H3A 117.1 . . ?
C23 N3 H3A 117.1 . . ?
C24 N4 C29 132.7(2) . . ?
N1 C1 N2 109.9(2) . . ?
N1 C1 C2 127.1(2) . . ?
N2 C1 C2 123.1(2) . . ?
N1 C1 Yb1 56.64(14) . . ?
N2 C1 Yb1 54.05(13) . . ?
C2 C1 Yb1 170.39(18) . . ?
C4 C2 C5 106.1(3) . . ?
C4 C2 C3 110.0(3) . . ?
C5 C2 C3 107.5(2) . . ?
C4 C2 C1 109.1(2) . . ?
C5 C2 C1 114.8(2) . . ?
C3 C2 C1 109.2(2) . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4D 109.5 . . ?
H4B C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.9(3) . . ?
C11 C6 N1 119.4(2) . . ?
C7 C6 N1 120.3(2) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C12 118.3(3) . . ?
C6 C7 C12 123.2(3) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C15 118.2(3) . . ?
C6 C11 C15 123.2(2) . . ?
C7 C12 C14 111.1(3) . . ?
C7 C12 C13 111.5(3) . . ?
C14 C12 C13 109.0(3) . . ?
C7 C12 H12A 108.4 . . ?
C14 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.6(3) . . ?
C11 C15 C17 110.9(3) . . ?
C16 C15 C17 109.3(3) . . ?
C11 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C17 C15 H15A 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 N2 120.5(2) . . ?
C23 C18 N2 119.9(2) . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 119.4(3) . . ?
C22 C23 N3 122.2(2) . . ?
C18 C23 N3 118.2(2) . . ?
N4 C24 N3 116.8(2) . . ?
N4 C24 C25 129.9(2) . . ?
N3 C24 C25 113.3(2) . . ?
C28 C25 C26 109.0(2) . . ?
C28 C25 C27 109.5(2) . . ?
C26 C25 C27 107.6(2) . . ?
C28 C25 C24 108.7(2) . . ?
C26 C25 C24 112.1(2) . . ?
C27 C25 C24 110.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C34 118.7(2) . . ?
N4 C29 C30 119.9(3) . . ?
C34 C29 C30 120.6(3) . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 C35 120.3(3) . . ?
C29 C30 C35 121.4(3) . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C33 C34 C29 118.4(3) . . ?
C33 C34 C38 121.5(3) . . ?
C29 C34 C38 120.0(2) . . ?
C30 C35 C36 111.8(3) . . ?
C30 C35 C37 111.4(3) . . ?
C36 C35 C37 110.5(3) . . ?
C30 C35 H35A 107.6 . . ?
C36 C35 H35A 107.6 . . ?
C37 C35 H35A 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 109.3(3) . . ?
C34 C38 C40 113.8(3) . . ?
C39 C38 C40 111.2(3) . . ?
C34 C38 H38A 107.4 . . ?
C39 C38 H38A 107.4 . . ?
C40 C38 H38A 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O1 C44 108.2(2) . . ?
C41 O1 Yb1 124.6(2) . . ?
C44 O1 Yb1 126.13(18) . . ?
O1 C41 C42 105.0(3) . . ?
O1 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 101.3(3) . . ?
C41 C42 C43* 107.1(5) . . ?
C41 C42 H42A 111.5 . . ?
C43 C42 H42A 111.5 . . ?
C41 C42 H42B 111.5 . . ?
C43 C42 H42B 111.5 . . ?
H42A C42 H42B 109.3 . . ?
C41 C42 H42C 110.3 . . ?
C43* C42 H42C 110.3 . . ?
C41 C42 H42D 110.3 . . ?
C43* C42 H42D 110.3 . . ?
H42C C42 H42D 108.6 . . ?
C42 C43 C44 105.1(4) . . ?
C42 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43* C42 105.2(7) . . ?
C44 C43* H43C 110.7 . . ?
C42 C43* H43C 110.7 . . ?
C44 C43* H43D 110.7 . . ?
C42 C43* H43D 110.7 . . ?
H43C C43* H43D 108.8 . . ?
O1 C44 C43* 105.2(6) . . ?
O1 C44 C43 104.3(3) . . ?
O1 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
O1 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
O1 C44 H44C 110.7 . . ?
C43* C44 H44C 110.7 . . ?
O1 C44 H44D 110.7 . . ?
C43* C44 H44D 110.7 . . ?
H44C C44 H44D 108.8 . . ?
C48 O2 C45 107.7(2) . . ?
C48 O2 Yb1 123.08(19) . . ?
C45 O2 Yb1 127.93(19) . . ?
O2 C45 C46* 107.2(5) . . ?
O2 C45 C46 102.0(3) . . ?
O2 C45 H45A 111.4 . . ?
C46 C45 H45A 111.4 . . ?
O2 C45 H45B 111.4 . . ?
C46 C45 H45B 111.4 . . ?
H45A C45 H45B 109.2 . . ?
O2 C45 H45C 110.3 . . ?
C46* C45 H45C 110.3 . . ?
O2 C45 H45D 110.3 . . ?
C46* C45 H45D 110.3 . . ?
H45C C45 H45D 108.5 . . ?
C47 C46 C45 102.3(4) . . ?
C47 C46 H46A 111.3 . . ?
C45 C46 H46A 111.3 . . ?
C47 C46 H46B 111.3 . . ?
C45 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
C47 C46* C45 103.8(6) . . ?
C47 C46* H46C 111.0 . . ?
C45 C46* H46C 111.0 . . ?
C47 C46* H46D 111.0 . . ?
C45 C46* H46D 111.0 . . ?
H46C C46* H46D 109.0 . . ?
C46 C47 C48 104.2(3) . . ?
C48 C47 C46* 104.0(5) . . ?
C46 C47 H47A 110.9 . . ?
C48 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
C48 C47 H47B 110.9 . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 H47C 111.0 . . ?
C46* C47 H47C 111.0 . . ?
C48 C47 H47D 111.0 . . ?
C46* C47 H47D 111.0 . . ?
H47C C47 H47D 109.0 . . ?
O2 C48 C47 107.6(3) . . ?
O2 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
O2 C48 H48B 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?

_refine_diff_density_max         2.865
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_labisambenz
_database_code_depnum_ccdc_archive 'CCDC 1900932'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H80 Cl3 La Li2 N4 O3'
_chemical_formula_sum            'C52 H80 Cl3 La Li2 N4 O3'
_chemical_formula_weight         1068.34

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.7507(9)
_cell_length_b                   13.1135(6)
_cell_length_c                   20.8949(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.2740(10)
_cell_angle_gamma                90
_cell_volume                     5341.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      36.30

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.993
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68286
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         28.740
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13798
_reflns_number_gt                12801
_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       APEX2
_computing_cell_refinement       'Saint 8.34a'
_computing_data_reduction        'Saint 8.34a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13798
_refine_ls_number_parameters     593
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_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
La1 La 0.26696(2) 0.53756(2) 0.73400(2) 0.01048(3) Uani 1 1 d . . . . .
Li1 Li 0.13946(14) 0.6267(2) 0.83441(13) 0.0249(5) Uani 1 1 d . . . . .
Li2 Li 0.38330(12) 0.49437(19) 0.65049(12) 0.0191(4) Uani 1 1 d . . . . .
Cl1 Cl 0.13148(2) 0.50159(3) 0.75253(2) 0.02053(6) Uani 1 1 d . . . . .
Cl2 Cl 0.25174(2) 0.68147(2) 0.82993(2) 0.01857(6) Uani 1 1 d . . . . .
Cl3 Cl 0.40340(2) 0.60907(2) 0.73824(2) 0.01813(6) Uani 1 1 d . . . . .
N1 N 0.33082(5) 0.38232(8) 0.69127(5) 0.0133(2) Uani 1 1 d . . . . .
N2 N 0.30970(6) 0.36621(8) 0.79511(5) 0.0142(2) Uani 1 1 d . . . . .
N3 N 0.28387(6) 0.53289(8) 0.61453(5) 0.0129(2) Uani 1 1 d . . . . .
N4 N 0.22393(5) 0.67055(8) 0.64005(5) 0.01252(19) Uani 1 1 d . . . . .
C1 C 0.26649(6) 0.36580(10) 0.65362(6) 0.0136(2) Uani 1 1 d . . . . .
C2 C 0.24078(7) 0.44796(9) 0.61136(6) 0.0136(2) Uani 1 1 d . . . . .
C3 C 0.17588(7) 0.43798(11) 0.57339(6) 0.0181(3) Uani 1 1 d . . . . .
H3A H 0.157465 0.493226 0.546713 0.022 Uiso 1 1 calc R U . . .
C4 C 0.13794(7) 0.34900(11) 0.57396(7) 0.0221(3) Uani 1 1 d . . . . .
H4A H 0.094423 0.343269 0.547174 0.027 Uiso 1 1 calc R U . . .
C5 C 0.16347(8) 0.26863(11) 0.61352(7) 0.0222(3) Uani 1 1 d . . . . .
H5A H 0.137726 0.207430 0.613455 0.027 Uiso 1 1 calc R U . . .
C6 C 0.22671(7) 0.27730(10) 0.65335(6) 0.0178(2) Uani 1 1 d . . . . .
H6A H 0.243297 0.222123 0.680952 0.021 Uiso 1 1 calc R U . . .
C7 C 0.34585(6) 0.33592(9) 0.75200(6) 0.0132(2) Uani 1 1 d . . . . .
C8 C 0.40833(7) 0.26480(10) 0.75999(6) 0.0163(2) Uani 1 1 d . . . . .
C9 C 0.42534(8) 0.20918(12) 0.82481(8) 0.0262(3) Uani 1 1 d . . . . .
H9A H 0.385934 0.167784 0.831976 0.039 Uiso 1 1 calc R U . . .
H9B H 0.465198 0.164906 0.824178 0.039 Uiso 1 1 calc R U . . .
H9C H 0.435803 0.259170 0.859877 0.039 Uiso 1 1 calc R U . . .
C10 C 0.39575(9) 0.18328(12) 0.70671(8) 0.0300(3) Uani 1 1 d . . . . .
H10A H 0.384654 0.216451 0.664291 0.045 Uiso 1 1 calc R U . . .
H10B H 0.437147 0.141669 0.707857 0.045 Uiso 1 1 calc R U . . .
H10C H 0.357425 0.139640 0.713966 0.045 Uiso 1 1 calc R U . . .
C11 C 0.47008(7) 0.32942(12) 0.74901(8) 0.0242(3) Uani 1 1 d . . . . .
H11A H 0.459321 0.365214 0.707437 0.036 Uiso 1 1 calc R U . . .
H11B H 0.480515 0.379318 0.784128 0.036 Uiso 1 1 calc R U . . .
H11C H 0.509910 0.285055 0.748429 0.036 Uiso 1 1 calc R U . . .
C12 C 0.31379(7) 0.33353(10) 0.86109(6) 0.0168(2) Uani 1 1 d . . . . .
C13 C 0.34937(7) 0.39324(12) 0.91129(7) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.34501(8) 0.36635(13) 0.97536(7) 0.0259(3) Uani 1 1 d . . . . .
H14A H 0.369368 0.405429 1.009880 0.031 Uiso 1 1 calc R U . . .
C15 C 0.30620(8) 0.28453(13) 0.98951(7) 0.0279(3) Uani 1 1 d . . . . .
H15A H 0.303079 0.268569 1.033285 0.033 Uiso 1 1 calc R U . . .
C16 C 0.27183(8) 0.22580(12) 0.93965(7) 0.0261(3) Uani 1 1 d . . . . .
H16A H 0.245489 0.169094 0.949658 0.031 Uiso 1 1 calc R U . . .
C17 C 0.27507(7) 0.24816(11) 0.87489(7) 0.0202(3) Uani 1 1 d . . . . .
C18 C 0.39311(9) 0.48409(14) 0.89930(7) 0.0292(3) Uani 1 1 d . . . . .
H18A H 0.380947 0.503634 0.852598 0.035 Uiso 1 1 calc R U . . .
C19 C 0.46962(10) 0.45779(19) 0.91254(12) 0.0536(6) Uani 1 1 d . . . . .
H19A H 0.496467 0.517888 0.904373 0.080 Uiso 1 1 calc R U . . .
H19B H 0.482491 0.436543 0.957829 0.080 Uiso 1 1 calc R U . . .
H19C H 0.478879 0.402114 0.883877 0.080 Uiso 1 1 calc R U . . .
C20 C 0.38132(9) 0.57720(14) 0.94044(9) 0.0348(4) Uani 1 1 d . . . . .
H20A H 0.410793 0.633349 0.930731 0.052 Uiso 1 1 calc R U . . .
H20B H 0.333150 0.598164 0.930390 0.052 Uiso 1 1 calc R U . . .
H20C H 0.392469 0.559613 0.986525 0.052 Uiso 1 1 calc R U . . .
C21 C 0.23672(8) 0.18213(11) 0.82141(7) 0.0231(3) Uani 1 1 d . . . . .
H21A H 0.262219 0.185633 0.783826 0.028 Uiso 1 1 calc R U . . .
C22 C 0.16465(8) 0.22294(13) 0.79829(9) 0.0325(4) Uani 1 1 d . . . . .
H22A H 0.141153 0.178858 0.763823 0.049 Uiso 1 1 calc R U . . .
H22B H 0.138900 0.223850 0.834643 0.049 Uiso 1 1 calc R U . . .
H22C H 0.167576 0.292325 0.781535 0.049 Uiso 1 1 calc R U . . .
C23 C 0.23347(10) 0.07002(13) 0.84056(9) 0.0342(4) Uani 1 1 d . . . . .
H23A H 0.208197 0.031318 0.804248 0.051 Uiso 1 1 calc R U . . .
H23B H 0.280121 0.042818 0.851424 0.051 Uiso 1 1 calc R U . . .
H23C H 0.210002 0.064018 0.878293 0.051 Uiso 1 1 calc R U . . .
C24 C 0.25482(6) 0.62830(9) 0.59663(6) 0.0129(2) Uani 1 1 d . . . . .
C25 C 0.27079(7) 0.67197(10) 0.53261(6) 0.0169(2) Uani 1 1 d . . . . .
C26 C 0.23195(8) 0.76928(11) 0.50865(7) 0.0208(3) Uani 1 1 d . . . . .
H26A H 0.245618 0.790971 0.467702 0.031 Uiso 1 1 calc R U . . .
H26B H 0.182491 0.755883 0.501823 0.031 Uiso 1 1 calc R U . . .
H26C H 0.242864 0.823288 0.541093 0.031 Uiso 1 1 calc R U . . .
C27 C 0.25412(9) 0.59159(11) 0.47885(7) 0.0245(3) Uani 1 1 d . . . . .
H27A H 0.278215 0.527979 0.492564 0.037 Uiso 1 1 calc R U . . .
H27B H 0.204555 0.579093 0.470618 0.037 Uiso 1 1 calc R U . . .
H27C H 0.268951 0.616435 0.439101 0.037 Uiso 1 1 calc R U . . .
C28 C 0.34877(7) 0.69129(11) 0.54241(7) 0.0216(3) Uani 1 1 d . . . . .
H28A H 0.373152 0.628609 0.557734 0.032 Uiso 1 1 calc R U . . .
H28B H 0.362104 0.712091 0.501144 0.032 Uiso 1 1 calc R U . . .
H28C H 0.360621 0.745457 0.574577 0.032 Uiso 1 1 calc R U . . .
C29 C 0.19228(6) 0.76859(10) 0.63937(6) 0.0134(2) Uani 1 1 d . . . . .
C30 C 0.11983(7) 0.77224(10) 0.62723(6) 0.0156(2) Uani 1 1 d . . . . .
C31 C 0.08809(7) 0.86635(11) 0.63059(7) 0.0200(3) Uani 1 1 d . . . . .
H31A H 0.039486 0.870362 0.621055 0.024 Uiso 1 1 calc R U . . .
C32 C 0.12542(8) 0.95416(10) 0.64743(7) 0.0211(3) Uani 1 1 d . . . . .
H32A H 0.102698 1.017691 0.649273 0.025 Uiso 1 1 calc R U . . .
C33 C 0.19618(8) 0.94861(10) 0.66156(7) 0.0193(3) Uani 1 1 d . . . . .
H33A H 0.221702 1.008866 0.673849 0.023 Uiso 1 1 calc R U . . .
C34 C 0.23100(7) 0.85668(10) 0.65822(6) 0.0155(2) Uani 1 1 d . . . . .
C35 C 0.07697(7) 0.67677(11) 0.61178(7) 0.0194(3) Uani 1 1 d . . . . .
H35A H 0.106589 0.616892 0.627026 0.023 Uiso 1 1 calc R U . . .
C36 C 0.01501(8) 0.67443(13) 0.64723(9) 0.0311(3) Uani 1 1 d . . . . .
H36A H -0.011205 0.611726 0.635946 0.047 Uiso 1 1 calc R U . . .
H36B H 0.030804 0.676395 0.694143 0.047 Uiso 1 1 calc R U . . .
H36C H -0.014267 0.733664 0.634303 0.047 Uiso 1 1 calc R U . . .
C37 C 0.05346(9) 0.66443(13) 0.53890(8) 0.0299(3) Uani 1 1 d . . . . .
H37A H 0.025989 0.602169 0.530697 0.045 Uiso 1 1 calc R U . . .
H37B H 0.025662 0.723468 0.522239 0.045 Uiso 1 1 calc R U . . .
H37C H 0.093650 0.659737 0.516991 0.045 Uiso 1 1 calc R U . . .
C38 C 0.30888(7) 0.85659(11) 0.67589(7) 0.0193(3) Uani 1 1 d . . . . .
H38A H 0.325635 0.785873 0.669702 0.023 Uiso 1 1 calc R U . . .
C39 C 0.34296(8) 0.92917(13) 0.63260(8) 0.0275(3) Uani 1 1 d . . . . .
H39A H 0.392884 0.926782 0.645565 0.041 Uiso 1 1 calc R U . . .
H39B H 0.331002 0.908005 0.587204 0.041 Uiso 1 1 calc R U . . .
H39C H 0.326685 0.998894 0.637499 0.041 Uiso 1 1 calc R U . . .
C40 C 0.33132(8) 0.88633(12) 0.74687(7) 0.0251(3) Uani 1 1 d . . . . .
H40A H 0.381522 0.885715 0.757039 0.038 Uiso 1 1 calc R U . . .
H40B H 0.314345 0.954864 0.754238 0.038 Uiso 1 1 calc R U . . .
H40C H 0.312487 0.837488 0.774847 0.038 Uiso 1 1 calc R U . . .
O1S O 0.08377(6) 0.74747(8) 0.82675(6) 0.0270(2) Uani 1 1 d . . . . .
O2S O 0.13133(6) 0.55467(8) 0.91296(6) 0.0259(2) Uani 1 1 d D . . . .
O3S O 0.45232(5) 0.46428(7) 0.59649(5) 0.0193(2) Uani 1 1 d . . . . .
C1S C 0.11232(8) 0.84055(12) 0.80475(8) 0.0261(3) Uani 1 1 d . . . . .
H1SA H 0.128436 0.829320 0.762834 0.031 Uiso 1 1 calc R U . . .
H1SB H 0.151429 0.864475 0.836947 0.031 Uiso 1 1 calc R U . . .
C2S C 0.05456(9) 0.91751(14) 0.79723(9) 0.0346(4) Uani 1 1 d . . . . .
H2SA H 0.072292 0.988021 0.803526 0.042 Uiso 1 1 calc R U . . .
H2SB H 0.025410 0.912055 0.754144 0.042 Uiso 1 1 calc R U . . .
C3S C 0.01579(10) 0.88635(14) 0.85085(9) 0.0348(4) Uani 1 1 d . . . . .
H3SA H -0.032109 0.911413 0.842687 0.042 Uiso 1 1 calc R U . . .
H3SB H 0.038719 0.911315 0.893606 0.042 Uiso 1 1 calc R U . . .
C4S C 0.01884(9) 0.77070(15) 0.84651(10) 0.0371(4) Uani 1 1 d . . . . .
H4SA H 0.016041 0.739405 0.889120 0.045 Uiso 1 1 calc R U . . .
H4SB H -0.019535 0.744648 0.814288 0.045 Uiso 1 1 calc R U . . .
C5S C 0.0716(8) 0.5405(11) 0.9429(11) 0.0311(15) Uani 0.535(3) 1 d D . P A 1
H5SC H 0.030054 0.535191 0.909467 0.037 Uiso 0.535(3) 1 calc R U P A 1
H5SD H 0.065799 0.598772 0.971644 0.037 Uiso 0.535(3) 1 calc R U P A 1
C5S* C 0.0751(9) 0.5455(13) 0.9483(13) 0.0311(15) Uani 0.465(3) 1 d D . P A 2
H5SA H 0.030886 0.549602 0.918456 0.037 Uiso 0.465(3) 1 calc R U P A 2
H5SB H 0.076742 0.600918 0.980719 0.037 Uiso 0.465(3) 1 calc R U P A 2
C6S C 0.08255(9) 0.44289(13) 0.98162(8) 0.0304(3) Uani 1 1 d D . . . .
H6SA H 0.060445 0.384189 0.956748 0.036 Uiso 0.535(3) 1 calc R U P A 1
H6SB H 0.064686 0.448613 1.023109 0.036 Uiso 0.535(3) 1 calc R U P A 1
H6SC H 0.100541 0.450582 1.028406 0.036 Uiso 0.465(3) 1 calc R U P A 2
H6SD H 0.037918 0.406968 0.976632 0.036 Uiso 0.465(3) 1 calc R U P A 2
C7S C 0.16208(15) 0.4329(3) 0.99314(15) 0.0301(5) Uani 0.535(3) 1 d D . P A 1
H7SA H 0.183196 0.472998 1.031321 0.036 Uiso 0.535(3) 1 calc R U P A 1
H7SB H 0.176529 0.360763 0.999222 0.036 Uiso 0.535(3) 1 calc R U P A 1
C7S* C 0.13154(17) 0.3873(3) 0.94849(18) 0.0301(5) Uani 0.465(3) 1 d D . P A 2
H7SC H 0.108224 0.354139 0.908339 0.036 Uiso 0.465(3) 1 calc R U P A 2
H7SD H 0.156901 0.335132 0.977129 0.036 Uiso 0.465(3) 1 calc R U P A 2
C8S C 0.17992(9) 0.47464(14) 0.93312(9) 0.0341(4) Uani 1 1 d D . . . .
H8SA H 0.227220 0.502135 0.940773 0.041 Uiso 0.535(3) 1 calc R U P A 1
H8SB H 0.176950 0.421052 0.899410 0.041 Uiso 0.535(3) 1 calc R U P A 1
H8SC H 0.212801 0.494490 0.972022 0.041 Uiso 0.465(3) 1 calc R U P A 2
H8SD H 0.205514 0.455196 0.897955 0.041 Uiso 0.465(3) 1 calc R U P A 2
C9S C 0.52590(7) 0.46014(11) 0.61496(7) 0.0207(3) Uani 1 1 d . . . . .
H9SA H 0.539010 0.469223 0.662371 0.025 Uiso 1 1 calc R U . . .
H9SB H 0.548213 0.514126 0.592594 0.025 Uiso 1 1 calc R U . . .
C10S C 0.54673(9) 0.35571(14) 0.59452(8) 0.0312(3) Uani 1 1 d . . . . .
H10D H 0.541233 0.303390 0.627458 0.037 Uiso 1 1 calc R U . . .
H10E H 0.594728 0.355230 0.586352 0.037 Uiso 1 1 calc R U . . .
C11S C 0.49611(10) 0.33937(14) 0.53220(8) 0.0348(4) Uani 1 1 d . . . . .
H11D H 0.511428 0.374466 0.495088 0.042 Uiso 1 1 calc R U . . .
H11E H 0.489783 0.265909 0.522039 0.042 Uiso 1 1 calc R U . . .
C12S C 0.43100(8) 0.38650(14) 0.54835(8) 0.0298(3) Uani 1 1 d . . . . .
H12A H 0.403672 0.416980 0.509128 0.036 Uiso 1 1 calc R U . . .
H12B H 0.402723 0.334258 0.565817 0.036 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
La1 N3 2.5720(11) . ?
La1 N1 2.6259(11) . ?
La1 N2 2.6541(11) . ?
La1 N4 2.6608(10) . ?
La1 C2 2.7905(12) . ?
La1 Cl2 2.8043(3) . ?
La1 Cl1 2.8048(3) . ?
La1 C1 2.8087(12) . ?
La1 Cl3 2.8412(3) . ?
La1 C7 3.0614(12) . ?
La1 C24 3.0807(12) . ?
La1 Li2 3.152(2) . ?
Li1 O1S 1.920(3) . ?
Li1 O2S 1.923(3) . ?
Li1 Cl2 2.347(3) . ?
Li1 Cl1 2.357(3) . ?
Li2 O3S 1.945(3) . ?
Li2 N3 2.050(3) . ?
Li2 N1 2.060(3) . ?
Li2 Cl3 2.355(2) . ?
N1 C7 1.3953(16) . ?
N1 C1 1.3993(16) . ?
N2 C7 1.2986(16) . ?
N2 C12 1.4336(16) . ?
N3 C2 1.3968(16) . ?
N3 C24 1.4019(16) . ?
N4 C24 1.2964(16) . ?
N4 C29 1.4286(16) . ?
C1 C6 1.4011(18) . ?
C1 C2 1.4331(17) . ?
C2 C3 1.4007(18) . ?
C3 C4 1.388(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.5342(17) . ?
C8 C9 1.5273(19) . ?
C8 C11 1.5326(19) . ?
C8 C10 1.535(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.403(2) . ?
C12 C17 1.411(2) . ?
C13 C14 1.4004(19) . ?
C13 C18 1.516(2) . ?
C14 C15 1.378(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3961(19) . ?
C16 H16A 0.9500 . ?
C17 C21 1.516(2) . ?
C18 C19 1.531(3) . ?
C18 C20 1.533(3) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.525(2) . ?
C21 C23 1.528(2) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.5338(17) . ?
C25 C26 1.5310(18) . ?
C25 C27 1.5369(19) . ?
C25 C28 1.542(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.4062(18) . ?
C29 C30 1.4132(18) . ?
C30 C31 1.3911(19) . ?
C30 C35 1.5166(19) . ?
C31 C32 1.382(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.3952(18) . ?
C33 H33A 0.9500 . ?
C34 C38 1.5229(18) . ?
C35 C37 1.528(2) . ?
C35 C36 1.529(2) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.529(2) . ?
C38 C39 1.541(2) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1S C4S 1.4417(19) . ?
O1S C1S 1.4499(19) . ?
O2S C5S 1.433(5) . ?
O2S C5S* 1.434(6) . ?
O2S C8S 1.4386(19) . ?
O3S C9S 1.4434(17) . ?
O3S C12S 1.4467(18) . ?
C1S C2S 1.512(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.512(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.521(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.512(5) . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C5S* C6S 1.511(6) . ?
C5S* H5SA 0.9900 . ?
C5S* H5SB 0.9900 . ?
C6S C7S* 1.471(3) . ?
C6S C7S 1.556(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S H6SC 0.9900 . ?
C6S H6SD 0.9900 . ?
C7S C8S 1.463(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S* C8S 1.558(4) . ?
C7S* H7SC 0.9900 . ?
C7S* H7SD 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?
C9S C10S 1.511(2) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.524(2) . ?
C10S H10D 0.9900 . ?
C10S H10E 0.9900 . ?
C11S C12S 1.513(2) . ?
C11S H11D 0.9900 . ?
C11S H11E 0.9900 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 La1 N1 60.46(3) . . ?
N3 La1 N2 111.46(3) . . ?
N1 La1 N2 51.26(3) . . ?
N3 La1 N4 51.36(3) . . ?
N1 La1 N4 111.79(3) . . ?
N2 La1 N4 161.59(3) . . ?
N3 La1 C2 29.84(3) . . ?
N1 La1 C2 52.37(3) . . ?
N2 La1 C2 94.75(4) . . ?
N4 La1 C2 66.96(3) . . ?
N3 La1 Cl2 139.06(2) . . ?
N1 La1 Cl2 151.33(2) . . ?
N2 La1 Cl2 106.75(2) . . ?
N4 La1 Cl2 91.61(2) . . ?
C2 La1 Cl2 156.12(3) . . ?
N3 La1 Cl1 113.95(3) . . ?
N1 La1 Cl1 115.96(2) . . ?
N2 La1 Cl1 91.59(2) . . ?
N4 La1 Cl1 90.78(2) . . ?
C2 La1 Cl1 90.93(3) . . ?
Cl2 La1 Cl1 78.459(10) . . ?
N3 La1 C1 52.34(3) . . ?
N1 La1 C1 29.60(3) . . ?
N2 La1 C1 65.09(3) . . ?
N4 La1 C1 96.58(3) . . ?
C2 La1 C1 29.66(4) . . ?
Cl2 La1 C1 167.60(3) . . ?
Cl1 La1 C1 92.09(3) . . ?
N3 La1 Cl3 76.54(3) . . ?
N1 La1 Cl3 76.19(2) . . ?
N2 La1 Cl3 92.17(2) . . ?
N4 La1 Cl3 89.73(2) . . ?
C2 La1 Cl3 101.66(3) . . ?
Cl2 La1 Cl3 88.049(10) . . ?
Cl1 La1 Cl3 166.508(10) . . ?
C1 La1 Cl3 101.25(3) . . ?
N3 La1 C7 87.45(3) . . ?
N1 La1 C7 27.04(3) . . ?
N2 La1 C7 24.98(3) . . ?
N4 La1 C7 138.81(3) . . ?
C2 La1 C7 76.38(4) . . ?
Cl2 La1 C7 127.19(2) . . ?
Cl1 La1 C7 108.41(2) . . ?
C1 La1 C7 48.19(3) . . ?
Cl3 La1 C7 79.62(2) . . ?
N3 La1 C24 26.84(3) . . ?
N1 La1 C24 87.26(3) . . ?
N2 La1 C24 138.26(3) . . ?
N4 La1 C24 24.74(3) . . ?
C2 La1 C24 48.09(4) . . ?
Cl2 La1 C24 113.88(2) . . ?
Cl1 La1 C24 105.12(2) . . ?
C1 La1 C24 76.14(3) . . ?
Cl3 La1 C24 80.36(2) . . ?
C7 La1 C24 114.19(3) . . ?
N3 La1 Li2 40.38(5) . . ?
N1 La1 Li2 40.50(5) . . ?
N2 La1 Li2 84.87(5) . . ?
N4 La1 Li2 83.34(5) . . ?
C2 La1 Li2 57.30(5) . . ?
Cl2 La1 Li2 133.49(5) . . ?
Cl1 La1 Li2 147.45(5) . . ?
C1 La1 Li2 57.14(5) . . ?
Cl3 La1 Li2 45.92(5) . . ?
C7 La1 Li2 60.72(5) . . ?
C24 La1 Li2 60.52(5) . . ?
O1S Li1 O2S 110.54(13) . . ?
O1S Li1 Cl2 106.07(12) . . ?
O2S Li1 Cl2 113.19(13) . . ?
O1S Li1 Cl1 122.90(14) . . ?
O2S Li1 Cl1 105.80(12) . . ?
Cl2 Li1 Cl1 97.88(9) . . ?
O1S Li1 La1 130.06(11) . . ?
O2S Li1 La1 118.99(11) . . ?
Cl2 Li1 La1 48.95(5) . . ?
Cl1 Li1 La1 48.97(5) . . ?
O3S Li2 N3 123.86(13) . . ?
O3S Li2 N1 122.79(13) . . ?
N3 Li2 N1 79.12(9) . . ?
O3S Li2 Cl3 122.36(12) . . ?
N3 Li2 Cl3 99.17(10) . . ?
N1 Li2 Cl3 99.58(10) . . ?
O3S Li2 La1 177.57(12) . . ?
N3 Li2 La1 54.40(6) . . ?
N1 Li2 La1 55.88(6) . . ?
Cl3 Li2 La1 60.05(5) . . ?
Li1 Cl1 La1 91.68(6) . . ?
Li1 Cl2 La1 91.92(6) . . ?
Li2 Cl3 La1 74.03(6) . . ?
C7 N1 C1 118.98(10) . . ?
C7 N1 Li2 129.77(11) . . ?
C1 N1 Li2 110.46(10) . . ?
C7 N1 La1 94.15(7) . . ?
C1 N1 La1 82.46(7) . . ?
Li2 N1 La1 83.62(8) . . ?
C7 N2 C12 128.58(11) . . ?
C7 N2 La1 95.34(8) . . ?
C12 N2 La1 132.84(8) . . ?
C2 N3 C24 118.62(11) . . ?
C2 N3 Li2 111.18(11) . . ?
C24 N3 Li2 130.13(11) . . ?
C2 N3 La1 83.77(7) . . ?
C24 N3 La1 97.25(7) . . ?
Li2 N3 La1 85.22(8) . . ?
C24 N4 C29 129.22(11) . . ?
C24 N4 La1 96.07(8) . . ?
C29 N4 La1 133.18(8) . . ?
N1 C1 C6 126.04(12) . . ?
N1 C1 C2 115.44(11) . . ?
C6 C1 C2 118.52(12) . . ?
N1 C1 La1 67.95(6) . . ?
C6 C1 La1 127.91(9) . . ?
C2 C1 La1 74.47(7) . . ?
N3 C2 C3 126.60(12) . . ?
N3 C2 C1 114.68(11) . . ?
C3 C2 C1 118.68(12) . . ?
N3 C2 La1 66.39(6) . . ?
C3 C2 La1 125.22(9) . . ?
C1 C2 La1 75.87(7) . . ?
C4 C3 C2 121.32(13) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C5 C4 C3 120.02(13) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.10(13) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 121.30(13) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
N2 C7 N1 115.93(11) . . ?
N2 C7 C8 129.27(11) . . ?
N1 C7 C8 114.43(11) . . ?
N2 C7 La1 59.68(7) . . ?
N1 C7 La1 58.81(6) . . ?
C8 C7 La1 157.36(8) . . ?
C9 C8 C11 109.28(12) . . ?
C9 C8 C7 116.42(11) . . ?
C11 C8 C7 107.05(10) . . ?
C9 C8 C10 107.30(12) . . ?
C11 C8 C10 108.44(12) . . ?
C7 C8 C10 108.13(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.82(12) . . ?
C13 C12 N2 119.73(12) . . ?
C17 C12 N2 119.02(12) . . ?
C14 C13 C12 118.26(14) . . ?
C14 C13 C18 118.71(14) . . ?
C12 C13 C18 123.02(12) . . ?
C15 C14 C13 121.54(15) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.64(13) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 121.32(15) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C16 C17 C12 118.40(14) . . ?
C16 C17 C21 119.92(13) . . ?
C12 C17 C21 121.68(12) . . ?
C13 C18 C19 111.42(16) . . ?
C13 C18 C20 113.02(14) . . ?
C19 C18 C20 108.24(14) . . ?
C13 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
C20 C18 H18A 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 111.29(13) . . ?
C17 C21 C23 113.18(13) . . ?
C22 C21 C23 110.13(14) . . ?
C17 C21 H21A 107.3 . . ?
C22 C21 H21A 107.3 . . ?
C23 C21 H21A 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N3 114.41(11) . . ?
N4 C24 C25 129.56(11) . . ?
N3 C24 C25 115.66(11) . . ?
N4 C24 La1 59.19(7) . . ?
N3 C24 La1 55.92(6) . . ?
C25 C24 La1 163.88(8) . . ?
C26 C25 C24 115.70(11) . . ?
C26 C25 C27 107.19(11) . . ?
C24 C25 C27 109.35(11) . . ?
C26 C25 C28 110.10(11) . . ?
C24 C25 C28 106.68(10) . . ?
C27 C25 C28 107.55(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.78(12) . . ?
C34 C29 N4 121.28(11) . . ?
C30 C29 N4 117.45(11) . . ?
C31 C30 C29 118.19(12) . . ?
C31 C30 C35 120.17(12) . . ?
C29 C30 C35 121.64(12) . . ?
C32 C31 C30 121.73(13) . . ?
C32 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C31 C32 C33 119.33(13) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 121.60(13) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C33 C34 C29 118.28(12) . . ?
C33 C34 C38 118.38(12) . . ?
C29 C34 C38 123.34(12) . . ?
C30 C35 C37 111.67(12) . . ?
C30 C35 C36 112.10(12) . . ?
C37 C35 C36 110.01(13) . . ?
C30 C35 H35A 107.6 . . ?
C37 C35 H35A 107.6 . . ?
C36 C35 H35A 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.02(11) . . ?
C34 C38 C39 112.14(12) . . ?
C40 C38 C39 109.04(12) . . ?
C34 C38 H38A 108.2 . . ?
C40 C38 H38A 108.2 . . ?
C39 C38 H38A 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4S O1S C1S 108.79(12) . . ?
C4S O1S Li1 132.41(13) . . ?
C1S O1S Li1 118.29(12) . . ?
C5S O2S C8S 109.6(3) . . ?
C5S* O2S C8S 108.9(3) . . ?
C5S O2S Li1 128.6(6) . . ?
C5S* O2S Li1 131.2(7) . . ?
C8S O2S Li1 117.69(12) . . ?
C9S O3S C12S 109.09(11) . . ?
C9S O3S Li2 128.48(11) . . ?
C12S O3S Li2 113.19(11) . . ?
O1S C1S C2S 105.63(13) . . ?
O1S C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.7 . . ?
C3S C2S C1S 101.91(13) . . ?
C3S C2S H2SA 111.4 . . ?
C1S C2S H2SA 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
H2SA C2S H2SB 109.3 . . ?
C2S C3S C4S 101.28(14) . . ?
C2S C3S H3SA 111.5 . . ?
C4S C3S H3SA 111.5 . . ?
C2S C3S H3SB 111.5 . . ?
C4S C3S H3SB 111.5 . . ?
H3SA C3S H3SB 109.3 . . ?
O1S C4S C3S 105.87(14) . . ?
O1S C4S H4SA 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.7 . . ?
O2S C5S C6S 106.6(4) . . ?
O2S C5S H5SC 110.4 . . ?
C6S C5S H5SC 110.4 . . ?
O2S C5S H5SD 110.4 . . ?
C6S C5S H5SD 110.4 . . ?
H5SC C5S H5SD 108.6 . . ?
O2S C5S* C6S 106.6(4) . . ?
O2S C5S* H5SA 110.4 . . ?
C6S C5S* H5SA 110.4 . . ?
O2S C5S* H5SB 110.4 . . ?
C6S C5S* H5SB 110.4 . . ?
H5SA C5S* H5SB 108.6 . . ?
C7S* C6S C5S* 104.3(5) . . ?
C5S C6S C7S 102.0(5) . . ?
C5S C6S H6SA 111.4 . . ?
C7S C6S H6SA 111.4 . . ?
C5S C6S H6SB 111.4 . . ?
C7S C6S H6SB 111.4 . . ?
H6SA C6S H6SB 109.2 . . ?
C7S* C6S H6SC 110.9 . . ?
C5S* C6S H6SC 110.9 . . ?
C7S* C6S H6SD 110.9 . . ?
C5S* C6S H6SD 110.9 . . ?
H6SC C6S H6SD 108.9 . . ?
C8S C7S C6S 102.3(2) . . ?
C8S C7S H7SA 111.3 . . ?
C6S C7S H7SA 111.3 . . ?
C8S C7S H7SB 111.3 . . ?
C6S C7S H7SB 111.3 . . ?
H7SA C7S H7SB 109.2 . . ?
C6S C7S* C8S 101.8(2) . . ?
C6S C7S* H7SC 111.4 . . ?
C8S C7S* H7SC 111.4 . . ?
C6S C7S* H7SD 111.4 . . ?
C8S C7S* H7SD 111.4 . . ?
H7SC C7S* H7SD 109.3 . . ?
O2S C8S C7S 106.42(16) . . ?
O2S C8S C7S* 101.21(17) . . ?
O2S C8S H8SA 110.4 . . ?
C7S C8S H8SA 110.4 . . ?
O2S C8S H8SB 110.4 . . ?
C7S C8S H8SB 110.4 . . ?
H8SA C8S H8SB 108.6 . . ?
O2S C8S H8SC 111.5 . . ?
C7S* C8S H8SC 111.5 . . ?
O2S C8S H8SD 111.5 . . ?
C7S* C8S H8SD 111.5 . . ?
H8SC C8S H8SD 109.3 . . ?
O3S C9S C10S 105.47(12) . . ?
O3S C9S H9SA 110.6 . . ?
C10S C9S H9SA 110.6 . . ?
O3S C9S H9SB 110.6 . . ?
C10S C9S H9SB 110.6 . . ?
H9SA C9S H9SB 108.8 . . ?
C9S C10S C11S 101.41(13) . . ?
C9S C10S H10D 111.5 . . ?
C11S C10S H10D 111.5 . . ?
C9S C10S H10E 111.5 . . ?
C11S C10S H10E 111.5 . . ?
H10D C10S H10E 109.3 . . ?
C12S C11S C10S 102.48(12) . . ?
C12S C11S H11D 111.3 . . ?
C10S C11S H11D 111.3 . . ?
C12S C11S H11E 111.3 . . ?
C10S C11S H11E 111.3 . . ?
H11D C11S H11E 109.2 . . ?
O3S C12S C11S 106.29(12) . . ?
O3S C12S H12A 110.5 . . ?
C11S C12S H12A 110.5 . . ?
O3S C12S H12B 110.5 . . ?
C11S C12S H12B 110.5 . . ?
H12A C12S H12B 108.7 . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_laamcl
_database_code_depnum_ccdc_archive 'CCDC 1900933'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C82 H110 Cl5 La3 N8 O2, 0.5(C7 H8), 1.5(C4 H10 O)'
_chemical_formula_sum            'C91.50 H129 Cl5 La3 N8 O3.50'
_chemical_formula_weight         1991.00

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'
La La -0.2871 2.4523 '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'

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

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

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

_cell_length_a                   13.8933(7)
_cell_length_b                   16.1925(9)
_cell_length_c                   41.208(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.2340(10)
_cell_angle_gamma                90
_cell_volume                     9263.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6561
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.96

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             4072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.554
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68555
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         0.989
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16367
_reflns_number_gt                11509
_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 6.45a'
_computing_data_reduction        'Saint 6.45a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16367
_refine_ls_number_parameters     1095
_refine_ls_number_restraints     1458
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.48506(3) 0.72067(3) 0.36503(2) 0.02899(13) Uani 1 1 d . . . . .
La2 La 0.74885(4) 0.84827(3) 0.38863(2) 0.03143(14) Uani 1 1 d . . . . .
La3 La 0.75427(4) 0.59396(3) 0.37492(2) 0.03165(14) Uani 1 1 d . . . . .
Cl1 Cl 0.55593(16) 0.89165(13) 0.38029(6) 0.0368(5) Uani 1 1 d . . . . .
Cl2 Cl 0.89051(15) 0.72030(15) 0.39265(6) 0.0395(5) Uani 1 1 d . . . . .
Cl3 Cl 0.57205(17) 0.55635(16) 0.35263(7) 0.0498(6) Uani 1 1 d . . . . .
Cl4 Cl 0.68587(15) 0.74182(13) 0.33567(5) 0.0324(5) Uani 1 1 d . . . . .
Cl5 Cl 0.64611(14) 0.70209(13) 0.41611(5) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.4144(5) 0.7631(5) 0.30838(18) 0.0372(17) Uani 1 1 d . . . . .
N2 N 0.3629(5) 0.6488(5) 0.33091(17) 0.0351(16) Uani 1 1 d . . . . .
N3 N 0.3741(5) 0.6262(4) 0.39340(17) 0.0321(16) Uani 1 1 d . . . . .
N4 N 0.3821(5) 0.7536(4) 0.41216(18) 0.0337(16) Uani 1 1 d . . . . .
N5 N 0.8352(6) 0.9222(5) 0.34687(19) 0.0409(18) Uani 1 1 d . . . . .
N6 N 0.8482(6) 0.9739(5) 0.39601(19) 0.046(2) Uani 1 1 d . . . . .
N7 N 0.8306(6) 0.4586(4) 0.38364(18) 0.0381(17) Uani 1 1 d . . . . .
N8 N 0.7779(5) 0.5181(5) 0.42728(18) 0.0373(17) Uani 1 1 d . . . . .
C1 C 0.3485(6) 0.7018(6) 0.3065(2) 0.0352(19) Uani 1 1 d . . . . .
C2 C 0.2647(7) 0.6980(7) 0.2807(2) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.2321(8) 0.7828(8) 0.2689(3) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.281566 0.806866 0.255427 0.109 Uiso 1 1 calc R U . . .
H3B H 0.221995 0.818648 0.287568 0.109 Uiso 1 1 calc R U . . .
H3C H 0.171664 0.777464 0.255942 0.109 Uiso 1 1 calc R U . . .
C4 C 0.2940(9) 0.6484(9) 0.2516(3) 0.083(4) Uani 1 1 d . . . . .
H4A H 0.340997 0.679772 0.239472 0.124 Uiso 1 1 calc R U . . .
H4B H 0.237056 0.637062 0.237505 0.124 Uiso 1 1 calc R U . . .
H4C H 0.322851 0.596083 0.258967 0.124 Uiso 1 1 calc R U . . .
C5 C 0.1758(7) 0.6584(8) 0.2952(3) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.121712 0.660098 0.279241 0.087 Uiso 1 1 calc R U . . .
H5B H 0.158766 0.688881 0.314720 0.087 Uiso 1 1 calc R U . . .
H5C H 0.190121 0.600843 0.300995 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4361(7) 0.8181(6) 0.2833(2) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.4108(8) 0.9008(7) 0.2847(3) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.4320(9) 0.9530(8) 0.2594(3) 0.076(3) Uani 1 1 d . . . . .
H8A H 0.412204 1.009117 0.260074 0.091 Uiso 1 1 calc R U . . .
C9 C 0.4815(9) 0.9250(9) 0.2332(3) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.494810 0.961118 0.215767 0.091 Uiso 1 1 calc R U . . .
C10 C 0.5115(8) 0.8436(8) 0.2326(3) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.545649 0.824091 0.214592 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4924(7) 0.7890(7) 0.2582(2) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.3592(9) 0.9354(7) 0.3136(3) 0.073(3) Uani 1 1 d . . . . .
H12A H 0.330376 0.988862 0.307749 0.109 Uiso 1 1 calc R U . . .
H12B H 0.405492 0.942672 0.331939 0.109 Uiso 1 1 calc R U . . .
H12C H 0.308545 0.896990 0.319745 0.109 Uiso 1 1 calc R U . . .
C13 C 0.5356(7) 0.7038(7) 0.2582(2) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.488419 0.663876 0.265763 0.082 Uiso 1 1 calc R U . . .
H13B H 0.593119 0.702679 0.272756 0.082 Uiso 1 1 calc R U . . .
H13C H 0.553425 0.689371 0.236151 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3301(6) 0.5717(5) 0.3409(2) 0.0341(18) Uani 1 1 d . . . . .
C15 C 0.3085(7) 0.5046(6) 0.3202(2) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.302702 0.512610 0.297332 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2958(8) 0.4275(6) 0.3332(3) 0.055(3) Uani 1 1 d . . . . .
H16A H 0.280684 0.382266 0.319235 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3048(9) 0.4144(7) 0.3664(3) 0.064(3) Uani 1 1 d . . . . .
H17A H 0.296767 0.360656 0.375144 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3254(8) 0.4801(6) 0.3867(3) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.331821 0.471004 0.409459 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3370(7) 0.5588(5) 0.3747(2) 0.037(2) Uani 1 1 d . . . . .
C20 C 0.3287(6) 0.6854(5) 0.4091(2) 0.0301(18) Uani 1 1 d . . . . .
C21 C 0.2216(6) 0.6787(6) 0.4188(2) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.1619(6) 0.6839(7) 0.3866(2) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.093219 0.680449 0.390987 0.072 Uiso 1 1 calc R U . . .
H22B H 0.179486 0.638186 0.372429 0.072 Uiso 1 1 calc R U . . .
H22C H 0.175051 0.736543 0.375866 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2020(7) 0.5970(6) 0.4362(2) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.247600 0.590726 0.454815 0.072 Uiso 1 1 calc R U . . .
H23B H 0.209720 0.550912 0.421142 0.072 Uiso 1 1 calc R U . . .
H23C H 0.136058 0.597170 0.443879 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1885(7) 0.7487(6) 0.4404(2) 0.048(3) Uani 1 1 d . . . . .
H24A H 0.226845 0.748412 0.460918 0.072 Uiso 1 1 calc R U . . .
H24B H 0.120326 0.741107 0.444952 0.072 Uiso 1 1 calc R U . . .
H24C H 0.197028 0.801629 0.429381 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3822(5) 0.8107(4) 0.43838(14) 0.042(2) Uani 1 1 d G . . . .
C26 C 0.4149(5) 0.7852(4) 0.46908(17) 0.054(2) Uani 1 1 d G . . . .
C27 C 0.4250(6) 0.8423(6) 0.49417(14) 0.086(4) Uani 1 1 d G . . . .
H27A H 0.447356 0.824957 0.515154 0.104 Uiso 1 1 calc R U . . .
C28 C 0.4024(6) 0.9249(5) 0.4886(2) 0.111(5) Uani 1 1 d G . . . .
H28A H 0.409326 0.963884 0.505698 0.133 Uiso 1 1 calc R U . . .
C29 C 0.3697(6) 0.9503(3) 0.4578(2) 0.094(4) Uani 1 1 d G . . . .
H29A H 0.354250 1.006683 0.454009 0.113 Uiso 1 1 calc R U . . .
C30 C 0.3596(5) 0.8932(4) 0.43276(17) 0.064(3) Uani 1 1 d G . . . .
C31 C 0.4415(7) 0.6971(7) 0.4758(2) 0.056(3) Uani 1 1 d . . . . .
H31A H 0.484466 0.677370 0.459222 0.084 Uiso 1 1 calc R U . . .
H31B H 0.383019 0.663161 0.475466 0.084 Uiso 1 1 calc R U . . .
H31C H 0.474268 0.693106 0.497274 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3188(8) 0.9216(7) 0.4002(3) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.276585 0.969277 0.403261 0.105 Uiso 1 1 calc R U . . .
H32B H 0.281702 0.876670 0.389873 0.105 Uiso 1 1 calc R U . . .
H32C H 0.371558 0.937436 0.386400 0.105 Uiso 1 1 calc R U . . .
C33 C 0.8632(7) 0.9864(6) 0.3649(2) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.8939(8) 1.0716(7) 0.3507(2) 0.074(3) Uani 1 1 d D . . . .
C35 C 0.9685(15) 1.0656(13) 0.3253(5) 0.099(6) Uani 0.687(11) 1 d D . P A 1
H35A H 0.940649 1.037719 0.305995 0.149 Uiso 0.687(11) 1 calc R U P A 1
H35B H 1.023865 1.033972 0.333923 0.149 Uiso 0.687(11) 1 calc R U P A 1
H35C H 0.989440 1.121196 0.319365 0.149 Uiso 0.687(11) 1 calc R U P A 1
C36 C 0.8025(13) 1.1054(11) 0.3329(5) 0.097(5) Uani 0.687(11) 1 d D . P A 1
H36A H 0.751136 1.111288 0.348382 0.145 Uiso 0.687(11) 1 calc R U P A 1
H36B H 0.781720 1.066977 0.315635 0.145 Uiso 0.687(11) 1 calc R U P A 1
H36C H 0.816482 1.159346 0.323416 0.145 Uiso 0.687(11) 1 calc R U P A 1
C37 C 0.9171(15) 1.1391(9) 0.3754(4) 0.074(4) Uani 0.687(11) 1 d D . P A 1
H37A H 0.862975 1.145518 0.389797 0.111 Uiso 0.687(11) 1 calc R U P A 1
H37B H 0.928060 1.191345 0.364135 0.111 Uiso 0.687(11) 1 calc R U P A 1
H37C H 0.975169 1.124063 0.388363 0.111 Uiso 0.687(11) 1 calc R U P A 1
C37* C 0.9999(14) 1.082(2) 0.3619(9) 0.074(4) Uani 0.313(11) 1 d D . P A 2
H37D H 1.026960 1.130483 0.351121 0.111 Uiso 0.313(11) 1 calc R U P A 2
H37E H 1.036272 1.032822 0.356312 0.111 Uiso 0.313(11) 1 calc R U P A 2
H37F H 1.004039 1.090520 0.385490 0.111 Uiso 0.313(11) 1 calc R U P A 2
C36* C 0.833(3) 1.1438(18) 0.3608(9) 0.097(5) Uani 0.313(11) 1 d D . P A 2
H36D H 0.825694 1.142414 0.384383 0.145 Uiso 0.313(11) 1 calc R U P A 2
H36E H 0.863566 1.195656 0.354752 0.145 Uiso 0.313(11) 1 calc R U P A 2
H36F H 0.768836 1.140107 0.349865 0.145 Uiso 0.313(11) 1 calc R U P A 2
C35* C 0.905(4) 1.074(3) 0.3138(4) 0.099(6) Uani 0.313(11) 1 d D . P A 2
H35D H 0.950128 1.031270 0.307502 0.149 Uiso 0.313(11) 1 calc R U P A 2
H35E H 0.928523 1.128348 0.307492 0.149 Uiso 0.313(11) 1 calc R U P A 2
H35F H 0.841734 1.063905 0.302878 0.149 Uiso 0.313(11) 1 calc R U P A 2
C38 C 0.8445(7) 0.9070(6) 0.3133(2) 0.043(2) Uani 1 1 d . . . . .
C39 C 0.9298(8) 0.8719(8) 0.3029(3) 0.057(3) Uani 1 1 d . . . . .
C40 C 0.9373(9) 0.8549(10) 0.2702(3) 0.085(4) Uani 1 1 d . . . . .
H40A H 0.996047 0.833927 0.262408 0.102 Uiso 1 1 calc R U . . .
C41 C 0.8597(10) 0.8682(11) 0.2486(3) 0.092(5) Uani 1 1 d . . . . .
H41A H 0.865788 0.856656 0.226200 0.111 Uiso 1 1 calc R U . . .
C42 C 0.7751(8) 0.8975(8) 0.2593(3) 0.066(3) Uani 1 1 d . . . . .
H42A H 0.722062 0.904902 0.244328 0.080 Uiso 1 1 calc R U . . .
C43 C 0.7653(8) 0.9165(6) 0.2912(2) 0.046(2) Uani 1 1 d . . . . .
C44 C 1.0136(7) 0.8538(8) 0.3267(3) 0.063(3) Uani 1 1 d . . . . .
H44A H 0.991390 0.819078 0.344345 0.095 Uiso 1 1 calc R U . . .
H44B H 1.039171 0.905805 0.335608 0.095 Uiso 1 1 calc R U . . .
H44C H 1.064377 0.824871 0.315331 0.095 Uiso 1 1 calc R U . . .
C45 C 0.6696(7) 0.9479(6) 0.3016(2) 0.050(3) Uani 1 1 d . . . . .
H45A H 0.647166 0.991970 0.286867 0.075 Uiso 1 1 calc R U . . .
H45B H 0.676476 0.969697 0.323778 0.075 Uiso 1 1 calc R U . . .
H45C H 0.622794 0.902652 0.301003 0.075 Uiso 1 1 calc R U . . .
C46 C 0.8731(8) 1.0216(6) 0.4237(2) 0.045(2) Uani 1 1 d . . . . .
C47 C 0.9656(8) 1.0150(6) 0.4381(3) 0.051(2) Uani 1 1 d . . . . .
C48 C 0.9871(9) 1.0580(7) 0.4662(3) 0.064(3) Uani 1 1 d . . . . .
H48A H 1.050686 1.055409 0.475519 0.077 Uiso 1 1 calc R U . . .
C49 C 0.9192(10) 1.1048(7) 0.4812(3) 0.065(3) Uani 1 1 d . . . . .
H49A H 0.936130 1.135101 0.500288 0.078 Uiso 1 1 calc R U . . .
C50 C 0.8267(9) 1.1074(6) 0.4682(3) 0.056(3) Uani 1 1 d . . . . .
H50A H 0.778750 1.137157 0.479192 0.068 Uiso 1 1 calc R U . . .
C51 C 0.8023(8) 1.0670(6) 0.4393(2) 0.048(2) Uani 1 1 d . . . . .
C52 C 1.0391(8) 0.9617(8) 0.4230(3) 0.073(3) Uani 1 1 d . . . . .
H52A H 1.101143 0.968252 0.434869 0.110 Uiso 1 1 calc R U . . .
H52B H 1.045672 0.977926 0.400309 0.110 Uiso 1 1 calc R U . . .
H52C H 1.018713 0.903817 0.423990 0.110 Uiso 1 1 calc R U . . .
C53 C 0.7009(8) 1.0721(7) 0.4253(3) 0.059(3) Uani 1 1 d . . . . .
H53A H 0.701709 1.092982 0.402994 0.088 Uiso 1 1 calc R U . . .
H53B H 0.663243 1.109480 0.438520 0.088 Uiso 1 1 calc R U . . .
H53C H 0.671684 1.016969 0.425265 0.088 Uiso 1 1 calc R U . . .
C54 C 0.8145(6) 0.4492(5) 0.4150(2) 0.0346(19) Uani 1 1 d . . . . .
C55 C 0.8279(6) 0.3659(6) 0.4335(2) 0.049(2) Uani 1 1 d D . . . .
C56 C 0.8028(10) 0.3681(7) 0.4692(3) 0.060(3) Uani 0.860(10) 1 d D . P B 1
H56A H 0.812707 0.313177 0.478822 0.090 Uiso 0.860(10) 1 calc R U P B 1
H56B H 0.735194 0.384261 0.471015 0.090 Uiso 0.860(10) 1 calc R U P B 1
H56C H 0.844244 0.408151 0.480837 0.090 Uiso 0.860(10) 1 calc R U P B 1
C57 C 0.7593(9) 0.3043(7) 0.4164(3) 0.060(3) Uani 0.860(10) 1 d D . P B 1
H57A H 0.761223 0.251708 0.428127 0.089 Uiso 0.860(10) 1 calc R U P B 1
H57B H 0.779109 0.295559 0.394084 0.089 Uiso 0.860(10) 1 calc R U P B 1
H57C H 0.693528 0.326399 0.415983 0.089 Uiso 0.860(10) 1 calc R U P B 1
C58 C 0.9301(8) 0.3335(8) 0.4317(3) 0.057(3) Uani 0.860(10) 1 d D . P B 1
H58A H 0.935323 0.280114 0.442802 0.085 Uiso 0.860(10) 1 calc R U P B 1
H58B H 0.974970 0.372866 0.442120 0.085 Uiso 0.860(10) 1 calc R U P B 1
H58C H 0.945971 0.326559 0.408850 0.085 Uiso 0.860(10) 1 calc R U P B 1
C56* C 0.732(3) 0.344(3) 0.4485(16) 0.060(3) Uani 0.140(10) 1 d D . P B 2
H56D H 0.717447 0.384877 0.464996 0.090 Uiso 0.140(10) 1 calc R U P B 2
H56E H 0.737539 0.289070 0.458547 0.090 Uiso 0.140(10) 1 calc R U P B 2
H56F H 0.681053 0.343279 0.431492 0.090 Uiso 0.140(10) 1 calc R U P B 2
C57* C 0.863(4) 0.288(2) 0.4171(13) 0.060(3) Uani 0.140(10) 1 d D . P B 2
H57D H 0.904861 0.302639 0.399369 0.089 Uiso 0.140(10) 1 calc R U P B 2
H57E H 0.807889 0.256050 0.408379 0.089 Uiso 0.140(10) 1 calc R U P B 2
H57F H 0.899742 0.253870 0.433036 0.089 Uiso 0.140(10) 1 calc R U P B 2
C58* C 0.899(3) 0.379(3) 0.4622(10) 0.057(3) Uani 0.140(10) 1 d D . P B 2
H58D H 0.909056 0.327454 0.473990 0.085 Uiso 0.140(10) 1 calc R U P B 2
H58E H 0.873723 0.421168 0.476759 0.085 Uiso 0.140(10) 1 calc R U P B 2
H58F H 0.960926 0.398538 0.454114 0.085 Uiso 0.140(10) 1 calc R U P B 2
C59 C 0.8768(7) 0.4069(5) 0.3613(2) 0.041(2) Uani 1 1 d . . . . .
C60 C 0.8225(9) 0.3603(6) 0.3385(2) 0.054(2) Uani 1 1 d . . . . .
C61 C 0.8722(11) 0.3165(6) 0.3150(3) 0.066(3) Uani 1 1 d . . . . .
H61A H 0.836327 0.284687 0.299375 0.080 Uiso 1 1 calc R U . . .
C62 C 0.9701(11) 0.3180(7) 0.3138(3) 0.075(3) Uani 1 1 d . . . . .
H62A H 1.002123 0.286267 0.298051 0.090 Uiso 1 1 calc R U . . .
C63 C 1.0220(10) 0.3665(7) 0.3358(3) 0.070(3) Uani 1 1 d . . . . .
H63A H 1.090200 0.368066 0.334950 0.084 Uiso 1 1 calc R U . . .
C64 C 0.9777(8) 0.4126(6) 0.3588(2) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.7148(9) 0.3576(9) 0.3382(4) 0.091(4) Uani 1 1 d . . . . .
H65A H 0.691351 0.397611 0.353940 0.136 Uiso 1 1 calc R U . . .
H65B H 0.693649 0.302055 0.344084 0.136 Uiso 1 1 calc R U . . .
H65C H 0.688859 0.371552 0.316455 0.136 Uiso 1 1 calc R U . . .
C66 C 1.0347(8) 0.4693(7) 0.3810(3) 0.063(3) Uani 1 1 d . . . . .
H66A H 1.102271 0.469061 0.375073 0.094 Uiso 1 1 calc R U . . .
H66B H 1.030072 0.450470 0.403504 0.094 Uiso 1 1 calc R U . . .
H66C H 1.008836 0.525460 0.378962 0.094 Uiso 1 1 calc R U . . .
C67 C 0.7589(7) 0.5394(6) 0.4599(2) 0.041(2) Uani 1 1 d . . . . .
C68 C 0.8322(8) 0.5722(6) 0.4801(2) 0.050(2) Uani 1 1 d . . . . .
C69 C 0.8092(10) 0.5988(8) 0.5108(3) 0.069(3) Uani 1 1 d . . . . .
H69A H 0.858294 0.620744 0.525044 0.083 Uiso 1 1 calc R U . . .
C70 C 0.7171(11) 0.5940(8) 0.5210(3) 0.075(3) Uani 1 1 d . . . . .
H70A H 0.703046 0.612446 0.542138 0.090 Uiso 1 1 calc R U . . .
C71 C 0.6447(10) 0.5632(7) 0.5011(3) 0.069(3) Uani 1 1 d . . . . .
H71A H 0.580999 0.560900 0.508646 0.083 Uiso 1 1 calc R U . . .
C72 C 0.6629(8) 0.5352(6) 0.4701(3) 0.053(2) Uani 1 1 d . . . . .
C73 C 0.9331(8) 0.5784(7) 0.4683(3) 0.059(3) Uani 1 1 d . . . . .
H73A H 0.972381 0.612118 0.483544 0.089 Uiso 1 1 calc R U . . .
H73B H 0.931637 0.604198 0.446813 0.089 Uiso 1 1 calc R U . . .
H73C H 0.961121 0.523036 0.467010 0.089 Uiso 1 1 calc R U . . .
C74 C 0.5832(8) 0.5025(7) 0.4484(3) 0.066(3) Uani 1 1 d . . . . .
H74A H 0.522624 0.504240 0.459801 0.099 Uiso 1 1 calc R U . . .
H74B H 0.597398 0.445381 0.442380 0.099 Uiso 1 1 calc R U . . .
H74C H 0.577148 0.536529 0.428741 0.099 Uiso 1 1 calc R U . . .
O1 O 0.7495(5) 0.8658(4) 0.44906(16) 0.0508(17) Uani 1 1 d D . . . .
C75 C 0.6636(8) 0.8684(7) 0.4681(2) 0.066(3) Uani 1 1 d D . . . .
H75A H 0.607120 0.847581 0.455152 0.080 Uiso 0.96(2) 1 calc R U P C 1
H75B H 0.650208 0.925675 0.475009 0.080 Uiso 0.96(2) 1 calc R U P C 1
H75C H 0.628458 0.815274 0.466746 0.080 Uiso 0.04(2) 1 calc R U P C 2
H75D H 0.619864 0.913317 0.460491 0.080 Uiso 0.04(2) 1 calc R U P C 2
C76 C 0.6839(9) 0.8152(9) 0.4964(3) 0.089(4) Uani 0.96(2) 1 d D . P C 1
H76A H 0.672068 0.756292 0.491243 0.107 Uiso 0.96(2) 1 calc R U P C 1
H76B H 0.645108 0.831375 0.515052 0.107 Uiso 0.96(2) 1 calc R U P C 1
C76* C 0.701(8) 0.884(10) 0.5012(17) 0.089(4) Uani 0.04(2) 1 d D . P C 2
H76C H 0.654471 0.867383 0.517513 0.107 Uiso 0.04(2) 1 calc R U P C 2
H76D H 0.717937 0.943064 0.504439 0.107 Uiso 0.04(2) 1 calc R U P C 2
C77 C 0.7874(9) 0.8317(11) 0.5030(3) 0.107(4) Uani 1 1 d D U . . .
H77A H 0.796340 0.882301 0.516250 0.128 Uiso 0.96(2) 1 calc R U P C 1
H77B H 0.818318 0.784847 0.514749 0.128 Uiso 0.96(2) 1 calc R U P C 1
H77C H 0.770134 0.773258 0.506668 0.128 Uiso 0.04(2) 1 calc R U P C 2
H77D H 0.832858 0.850081 0.520618 0.128 Uiso 0.04(2) 1 calc R U P C 2
C78 C 0.8294(9) 0.8426(9) 0.4710(3) 0.079(3) Uani 1 1 d D . . . .
H78A H 0.879101 0.886373 0.471864 0.095 Uiso 1 1 calc R U . . .
H78B H 0.859197 0.790503 0.463765 0.095 Uiso 1 1 calc R U . . .
O2 O 0.8297(5) 0.5780(4) 0.32057(16) 0.0492(16) Uani 1 1 d D . . . .
C79 C 0.7724(9) 0.5563(9) 0.2918(3) 0.082(4) Uani 1 1 d D . . . .
H79A H 0.704518 0.572929 0.294256 0.098 Uiso 0.238(14) 1 calc R U P D 1
H79B H 0.774517 0.495923 0.288157 0.098 Uiso 0.238(14) 1 calc R U P D 1
H79C H 0.738445 0.605758 0.283057 0.098 Uiso 0.762(14) 1 calc R U P D 2
H79D H 0.723637 0.514482 0.297220 0.098 Uiso 0.762(14) 1 calc R U P D 2
C80 C 0.813(3) 0.600(3) 0.2645(8) 0.081(5) Uani 0.238(14) 1 d D . P D 1
H80A H 0.764402 0.638617 0.255074 0.097 Uiso 0.238(14) 1 calc R U P D 1
H80B H 0.828877 0.559492 0.247476 0.097 Uiso 0.238(14) 1 calc R U P D 1
C81 C 0.900(4) 0.646(5) 0.2744(9) 0.104(7) Uani 0.238(14) 1 d D . P D 1
H81A H 0.897895 0.702109 0.264973 0.125 Uiso 0.238(14) 1 calc R U P D 1
H81B H 0.957979 0.617234 0.266933 0.125 Uiso 0.238(14) 1 calc R U P D 1
C82 C 0.902(4) 0.650(4) 0.3099(9) 0.067(4) Uani 0.238(14) 1 d D . P D 1
H82A H 0.878971 0.704476 0.317255 0.080 Uiso 0.238(14) 1 calc R U P D 1
H82B H 0.967420 0.640148 0.319076 0.080 Uiso 0.238(14) 1 calc R U P D 1
C80* C 0.8360(10) 0.5233(13) 0.2676(4) 0.081(5) Uani 0.762(14) 1 d D . P D 2
H80C H 0.812238 0.537175 0.245320 0.097 Uiso 0.762(14) 1 calc R U P D 2
H80D H 0.842260 0.462549 0.269601 0.097 Uiso 0.762(14) 1 calc R U P D 2
C81* C 0.9273(12) 0.5645(16) 0.2757(4) 0.104(7) Uani 0.762(14) 1 d D . P D 2
H81C H 0.936469 0.612203 0.261093 0.125 Uiso 0.762(14) 1 calc R U P D 2
H81D H 0.981797 0.525770 0.273387 0.125 Uiso 0.762(14) 1 calc R U P D 2
C82* C 0.9221(11) 0.5922(12) 0.3095(3) 0.067(4) Uani 0.762(14) 1 d D . P D 2
H82C H 0.970101 0.561835 0.323313 0.080 Uiso 0.762(14) 1 calc R U P D 2
H82D H 0.937382 0.651841 0.310952 0.080 Uiso 0.762(14) 1 calc R U P D 2
O1S O 0.2112(13) 0.2079(14) 0.3590(6) 0.117(4) Uani 0.5 1 d D . P E 1
C1S C 0.187(2) 0.173(2) 0.3876(7) 0.136(5) Uani 0.5 1 d D . P E 1
H1SA H 0.242705 0.143857 0.397709 0.163 Uiso 0.5 1 calc R U P E 1
H1SB H 0.133517 0.133489 0.383934 0.163 Uiso 0.5 1 calc R U P E 1
C2S C 0.157(3) 0.241(3) 0.4085(10) 0.112(6) Uani 0.5 1 d D . P E 1
H2SA H 0.196470 0.289563 0.404679 0.168 Uiso 0.5 1 calc R U P E 1
H2SB H 0.165164 0.223846 0.431289 0.168 Uiso 0.5 1 calc R U P E 1
H2SC H 0.089034 0.253750 0.403599 0.168 Uiso 0.5 1 calc R U P E 1
C3S C 0.237(2) 0.147(2) 0.3384(8) 0.144(6) Uani 0.5 1 d D . P E 1
H3SA H 0.181565 0.109595 0.334534 0.173 Uiso 0.5 1 calc R U P E 1
H3SB H 0.290028 0.114725 0.348872 0.173 Uiso 0.5 1 calc R U P E 1
C4S C 0.268(2) 0.178(3) 0.3072(9) 0.134(6) Uani 0.5 1 d D . P E 1
H4SA H 0.211744 0.186791 0.292600 0.201 Uiso 0.5 1 calc R U P E 1
H4SB H 0.311347 0.137958 0.297650 0.201 Uiso 0.5 1 calc R U P E 1
H4SC H 0.302200 0.230723 0.310567 0.201 Uiso 0.5 1 calc R U P E 1
C5S C 0.4763(11) 0.2577(11) 0.3977(5) 0.120(8) Uani 0.5 1 d DG U P F 1
C6S C 0.4684(14) 0.1784(14) 0.4102(4) 0.107(7) Uani 0.5 1 d DG U P F 1
H6SA H 0.448681 0.170593 0.431803 0.128 Uiso 0.5 1 calc R U P F 1
C7S C 0.4895(12) 0.1104(10) 0.3911(5) 0.109(7) Uani 0.5 1 d G U P F 1
H7SA H 0.484127 0.056207 0.399685 0.130 Uiso 0.5 1 calc R U P F 1
C8S C 0.5184(12) 0.1218(11) 0.3595(5) 0.083(6) Uani 0.5 1 d G U P F 1
H8SA H 0.532795 0.075341 0.346481 0.100 Uiso 0.5 1 calc R U P F 1
C9S C 0.5263(13) 0.2011(13) 0.3470(4) 0.098(7) Uani 0.5 1 d G U P F 1
H9SA H 0.546017 0.208860 0.325394 0.118 Uiso 0.5 1 calc R U P F 1
C10S C 0.5052(11) 0.2690(10) 0.3661(5) 0.112(7) Uani 0.5 1 d DG U P F 1
H10B H 0.510572 0.323247 0.357511 0.134 Uiso 0.5 1 calc R U P F 1
C11S C 0.459(2) 0.319(2) 0.4166(8) 0.177(13) Uani 0.5 1 d D U P F 1
H11A H 0.476965 0.304520 0.439069 0.265 Uiso 0.5 1 calc R U P F 1
H11B H 0.390447 0.333149 0.414865 0.265 Uiso 0.5 1 calc R U P F 1
H11C H 0.497077 0.367272 0.410106 0.265 Uiso 0.5 1 calc R U P F 1
O1* O 0.3126(16) 0.2365(14) 0.4185(5) 0.117(4) Uani 0.5 1 d D . P G 2
C1* C 0.237(2) 0.184(2) 0.4126(9) 0.136(5) Uani 0.5 1 d D . P G 2
H1SC H 0.237995 0.139712 0.429195 0.163 Uiso 0.5 1 calc R U P G 2
H1SD H 0.243245 0.157567 0.391047 0.163 Uiso 0.5 1 calc R U P G 2
C2* C 0.146(3) 0.228(3) 0.4131(10) 0.112(6) Uani 0.5 1 d D . P G 2
H2SD H 0.148054 0.268316 0.431045 0.168 Uiso 0.5 1 calc R U P G 2
H2SE H 0.093066 0.189167 0.416261 0.168 Uiso 0.5 1 calc R U P G 2
H2SF H 0.134380 0.257703 0.392530 0.168 Uiso 0.5 1 calc R U P G 2
C3* C 0.3997(19) 0.198(2) 0.4181(9) 0.144(6) Uani 0.5 1 d D . P G 2
H3SC H 0.406462 0.171103 0.396725 0.173 Uiso 0.5 1 calc R U P G 2
H3SD H 0.401903 0.153790 0.434850 0.173 Uiso 0.5 1 calc R U P G 2
C4* C 0.481(2) 0.254(2) 0.4242(9) 0.134(6) Uani 0.5 1 d D . P G 2
H4SD H 0.541212 0.222764 0.423668 0.201 Uiso 0.5 1 calc R U P G 2
H4SE H 0.479961 0.296767 0.407475 0.201 Uiso 0.5 1 calc R U P G 2
H4SF H 0.475400 0.279445 0.445619 0.201 Uiso 0.5 1 calc R U P G 2
O2* O 0.3635(16) 0.1671(12) 0.3207(6) 0.117(4) Uani 0.5 1 d D . P H 2
C5* C 0.4379(19) 0.1387(19) 0.3398(8) 0.136(5) Uani 0.5 1 d D . P H 2
H5SA H 0.423311 0.079728 0.343691 0.163 Uiso 0.5 1 calc R U P H 2
H5SB H 0.431564 0.166767 0.360976 0.163 Uiso 0.5 1 calc R U P H 2
C6* C 0.5402(19) 0.1414(19) 0.3335(7) 0.112(6) Uani 0.5 1 d D . P H 2
H6SB H 0.560058 0.088402 0.324379 0.168 Uiso 0.5 1 calc R U P H 2
H6SC H 0.577125 0.151888 0.353806 0.168 Uiso 0.5 1 calc R U P H 2
H6SD H 0.552373 0.185692 0.317953 0.168 Uiso 0.5 1 calc R U P H 2
C7* C 0.273(2) 0.157(3) 0.3320(9) 0.144(6) Uani 0.5 1 d D . P H 2
H7SB H 0.265854 0.187525 0.352632 0.173 Uiso 0.5 1 calc R U P H 2
H7SC H 0.257649 0.098420 0.335151 0.173 Uiso 0.5 1 calc R U P H 2
C8* C 0.214(2) 0.194(2) 0.3058(9) 0.134(6) Uani 0.5 1 d D . P H 2
H8SB H 0.247611 0.240898 0.296724 0.201 Uiso 0.5 1 calc R U P H 2
H8SC H 0.152619 0.211797 0.314271 0.201 Uiso 0.5 1 calc R U P H 2
H8SD H 0.201858 0.152132 0.288778 0.201 Uiso 0.5 1 calc R U P H 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
La1 N2 2.455(7) . ?
La1 N3 2.495(7) . ?
La1 N4 2.513(7) . ?
La1 N1 2.590(7) . ?
La1 C20 2.941(8) . ?
La1 Cl3 2.975(3) . ?
La1 Cl1 2.997(2) . ?
La1 C1 3.025(9) . ?
La1 Cl5 3.027(2) . ?
La1 Cl4 3.103(2) . ?
La2 N5 2.448(8) . ?
La2 N6 2.471(8) . ?
La2 O1 2.506(7) . ?
La2 Cl1 2.779(2) . ?
La2 Cl2 2.858(2) . ?
La2 Cl4 2.890(2) . ?
La2 C33 2.933(9) . ?
La2 Cl5 3.008(2) . ?
La2 La3 4.1576(8) . ?
La3 N7 2.455(7) . ?
La3 N8 2.493(7) . ?
La3 O2 2.523(6) . ?
La3 Cl3 2.728(3) . ?
La3 Cl2 2.862(2) . ?
La3 Cl5 2.899(2) . ?
La3 C54 2.967(9) . ?
La3 Cl4 3.022(2) . ?
N1 C1 1.350(11) . ?
N1 C6 1.407(12) . ?
N2 C1 1.332(11) . ?
N2 C14 1.397(11) . ?
N3 C20 1.330(10) . ?
N3 C19 1.421(11) . ?
N4 C20 1.334(11) . ?
N4 C25 1.422(8) . ?
N5 C33 1.329(12) . ?
N5 C38 1.417(12) . ?
N6 C33 1.321(12) . ?
N6 C46 1.409(12) . ?
N7 C54 1.327(11) . ?
N7 C59 1.417(12) . ?
N8 C54 1.334(11) . ?
N8 C67 1.423(12) . ?
C1 C2 1.548(13) . ?
C2 C4 1.511(15) . ?
C2 C3 1.520(16) . ?
C2 C5 1.535(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(15) . ?
C6 C11 1.401(14) . ?
C7 C8 1.383(16) . ?
C7 C12 1.522(16) . ?
C8 C9 1.379(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.409(14) . ?
C10 H10A 0.9500 . ?
C11 C13 1.505(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.408(13) . ?
C14 C15 1.408(12) . ?
C15 C16 1.374(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(15) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(13) . ?
C18 H18A 0.9500 . ?
C20 C21 1.559(11) . ?
C21 C24 1.525(13) . ?
C21 C23 1.535(13) . ?
C21 C22 1.540(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C31 1.497(12) . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 C32 1.507(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.565(13) . ?
C34 C35 1.503(11) . ?
C34 C36* 1.516(12) . ?
C34 C37 1.523(10) . ?
C34 C35* 1.532(12) . ?
C34 C37* 1.536(12) . ?
C34 C36 1.541(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37* H37D 0.9800 . ?
C37* H37E 0.9800 . ?
C37* H37F 0.9800 . ?
C36* H36D 0.9800 . ?
C36* H36E 0.9800 . ?
C36* H36F 0.9800 . ?
C35* H35D 0.9800 . ?
C35* H35E 0.9800 . ?
C35* H35F 0.9800 . ?
C38 C39 1.395(14) . ?
C38 C43 1.408(14) . ?
C39 C40 1.386(15) . ?
C39 C44 1.520(15) . ?
C40 C41 1.387(17) . ?
C40 H40A 0.9500 . ?
C41 C42 1.356(16) . ?
C41 H41A 0.9500 . ?
C42 C43 1.362(14) . ?
C42 H42A 0.9500 . ?
C43 C45 1.502(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.399(14) . ?
C46 C51 1.403(15) . ?
C47 C48 1.375(15) . ?
C47 C52 1.490(16) . ?
C48 C49 1.375(16) . ?
C48 H48A 0.9500 . ?
C49 C50 1.372(16) . ?
C49 H49A 0.9500 . ?
C50 C51 1.391(14) . ?
C50 H50A 0.9500 . ?
C51 C53 1.503(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.559(12) . ?
C55 C58 1.519(9) . ?
C55 C56* 1.526(12) . ?
C55 C57* 1.527(12) . ?
C55 C56 1.527(9) . ?
C55 C58* 1.529(12) . ?
C55 C57 1.532(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56* H56D 0.9800 . ?
C56* H56E 0.9800 . ?
C56* H56F 0.9800 . ?
C57* H57D 0.9800 . ?
C57* H57E 0.9800 . ?
C57* H57F 0.9800 . ?
C58* H58D 0.9800 . ?
C58* H58E 0.9800 . ?
C58* H58F 0.9800 . ?
C59 C60 1.401(13) . ?
C59 C64 1.412(14) . ?
C60 C61 1.405(16) . ?
C60 C65 1.497(16) . ?
C61 C62 1.364(18) . ?
C61 H61A 0.9500 . ?
C62 C63 1.382(17) . ?
C62 H62A 0.9500 . ?
C63 C64 1.372(14) . ?
C63 H63A 0.9500 . ?
C64 C66 1.499(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.395(14) . ?
C67 C72 1.416(13) . ?
C68 C69 1.386(15) . ?
C68 C73 1.505(14) . ?
C69 C70 1.363(17) . ?
C69 H69A 0.9500 . ?
C70 C71 1.366(18) . ?
C70 H70A 0.9500 . ?
C71 C72 1.390(15) . ?
C71 H71A 0.9500 . ?
C72 C74 1.492(16) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O1 C78 1.453(11) . ?
O1 C75 1.453(10) . ?
C75 C76* 1.467(13) . ?
C75 C76 1.472(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C76 C77 1.476(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76* C77 1.467(13) . ?
C76* H76C 0.9900 . ?
C76* H76D 0.9900 . ?
C77 C78 1.473(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O2 C82* 1.399(15) . ?
O2 C79 1.445(13) . ?
O2 C82 1.61(5) . ?
C79 C80* 1.459(11) . ?
C79 C80 1.460(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 H79C 0.9900 . ?
C79 H79D 0.9900 . ?
C80 C81 1.462(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.463(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C80* C81* 1.461(11) . ?
C80* H80C 0.9900 . ?
C80* H80D 0.9900 . ?
C81* C82* 1.469(11) . ?
C81* H81C 0.9900 . ?
C81* H81D 0.9900 . ?
C82* H82C 0.9900 . ?
C82* H82D 0.9900 . ?
O1S C3S 1.355(18) . ?
O1S C1S 1.358(17) . ?
C1S C2S 1.460(19) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.461(19) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S C11S 1.30(3) . ?
C5S C6S 1.3900 . ?
C5S C10S 1.3900 . ?
C6S C7S 1.3900 . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.3900 . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S H10B 0.9500 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
O1* C3* 1.364(18) . ?
O1* C1* 1.368(18) . ?
C1* C2* 1.461(19) . ?
C1* H1SC 0.9900 . ?
C1* H1SD 0.9900 . ?
C2* H2SD 0.9800 . ?
C2* H2SE 0.9800 . ?
C2* H2SF 0.9800 . ?
C3* C4* 1.460(19) . ?
C3* H3SC 0.9900 . ?
C3* H3SD 0.9900 . ?
C4* H4SD 0.9800 . ?
C4* H4SE 0.9800 . ?
C4* H4SF 0.9800 . ?
O2* C5* 1.355(18) . ?
O2* C7* 1.362(18) . ?
C5* C6* 1.457(19) . ?
C5* H5SA 0.9900 . ?
C5* H5SB 0.9900 . ?
C6* H6SB 0.9800 . ?
C6* H6SC 0.9800 . ?
C6* H6SD 0.9800 . ?
C7* C8* 1.453(19) . ?
C7* H7SB 0.9900 . ?
C7* H7SC 0.9900 . ?
C8* H8SB 0.9800 . ?
C8* H8SC 0.9800 . ?
C8* H8SD 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
N2 La1 N3 63.4(2) . . ?
N2 La1 N4 98.1(2) . . ?
N3 La1 N4 52.2(2) . . ?
N2 La1 N1 51.7(2) . . ?
N3 La1 N1 111.4(2) . . ?
N4 La1 N1 115.7(2) . . ?
N2 La1 C20 75.5(2) . . ?
N3 La1 C20 26.7(2) . . ?
N4 La1 C20 26.9(2) . . ?
N1 La1 C20 110.2(2) . . ?
N2 La1 Cl3 75.77(19) . . ?
N3 La1 Cl3 78.14(17) . . ?
N4 La1 Cl3 124.72(17) . . ?
N1 La1 Cl3 102.99(18) . . ?
C20 La1 Cl3 104.31(18) . . ?
N2 La1 Cl1 140.55(19) . . ?
N3 La1 Cl1 132.24(17) . . ?
N4 La1 Cl1 80.47(17) . . ?
N1 La1 Cl1 93.09(17) . . ?
C20 La1 Cl1 107.13(18) . . ?
Cl3 La1 Cl1 136.88(6) . . ?
N2 La1 C1 25.5(2) . . ?
N3 La1 C1 86.1(2) . . ?
N4 La1 C1 106.2(2) . . ?
N1 La1 C1 26.4(2) . . ?
C20 La1 C1 91.0(2) . . ?
Cl3 La1 C1 91.09(18) . . ?
Cl1 La1 C1 116.81(19) . . ?
N2 La1 Cl5 145.81(19) . . ?
N3 La1 Cl5 93.83(17) . . ?
N4 La1 Cl5 84.91(17) . . ?
N1 La1 Cl5 153.81(17) . . ?
C20 La1 Cl5 95.47(17) . . ?
Cl3 La1 Cl5 74.71(7) . . ?
Cl1 La1 Cl5 73.62(6) . . ?
C1 La1 Cl5 165.47(17) . . ?
N2 La1 Cl4 116.18(17) . . ?
N3 La1 Cl4 146.28(16) . . ?
N4 La1 Cl4 145.62(17) . . ?
N1 La1 Cl4 86.23(16) . . ?
C20 La1 Cl4 163.58(17) . . ?
Cl3 La1 Cl4 69.77(6) . . ?
Cl1 La1 Cl4 71.75(6) . . ?
C1 La1 Cl4 104.21(17) . . ?
Cl5 La1 Cl4 68.32(6) . . ?
N5 La2 N6 52.9(3) . . ?
N5 La2 O1 131.3(2) . . ?
N6 La2 O1 78.7(2) . . ?
N5 La2 Cl1 106.62(19) . . ?
N6 La2 Cl1 109.8(2) . . ?
O1 La2 Cl1 93.46(16) . . ?
N5 La2 Cl2 92.29(19) . . ?
N6 La2 Cl2 102.1(2) . . ?
O1 La2 Cl2 92.79(16) . . ?
Cl1 La2 Cl2 148.10(7) . . ?
N5 La2 Cl4 84.42(19) . . ?
N6 La2 Cl4 137.34(19) . . ?
O1 La2 Cl4 143.83(15) . . ?
Cl1 La2 Cl4 78.18(6) . . ?
Cl2 La2 Cl4 78.40(6) . . ?
N5 La2 C33 26.7(3) . . ?
N6 La2 C33 26.6(3) . . ?
O1 La2 C33 105.3(2) . . ?
Cl1 La2 C33 107.4(2) . . ?
Cl2 La2 C33 101.0(2) . . ?
Cl4 La2 C33 110.8(2) . . ?
N5 La2 Cl5 154.41(19) . . ?
N6 La2 Cl5 150.77(18) . . ?
O1 La2 Cl5 72.44(15) . . ?
Cl1 La2 Cl5 77.05(6) . . ?
Cl2 La2 Cl5 75.14(6) . . ?
Cl4 La2 Cl5 71.39(6) . . ?
C33 La2 Cl5 175.29(19) . . ?
N5 La2 La3 112.12(18) . . ?
N6 La2 La3 145.0(2) . . ?
O1 La2 La3 104.35(15) . . ?
Cl1 La2 La3 104.83(5) . . ?
Cl2 La2 La3 43.43(5) . . ?
Cl4 La2 La3 46.62(4) . . ?
C33 La2 La3 134.2(2) . . ?
Cl5 La2 La3 44.21(4) . . ?
N7 La3 N8 52.6(2) . . ?
N7 La3 O2 81.2(2) . . ?
N8 La3 O2 132.3(2) . . ?
N7 La3 Cl3 103.88(19) . . ?
N8 La3 Cl3 105.71(18) . . ?
O2 La3 Cl3 95.18(17) . . ?
N7 La3 Cl2 108.85(19) . . ?
N8 La3 Cl2 93.89(19) . . ?
O2 La3 Cl2 90.36(17) . . ?
Cl3 La3 Cl2 147.27(7) . . ?
N7 La3 Cl5 133.18(18) . . ?
N8 La3 Cl5 81.07(17) . . ?
O2 La3 Cl5 145.52(16) . . ?
Cl3 La3 Cl5 80.60(7) . . ?
Cl2 La3 Cl5 76.80(6) . . ?
N7 La3 C54 26.2(2) . . ?
N8 La3 C54 26.5(2) . . ?
O2 La3 C54 107.2(2) . . ?
Cl3 La3 C54 104.41(18) . . ?
Cl2 La3 C54 104.66(18) . . ?
Cl5 La3 C54 107.04(18) . . ?
N7 La3 Cl4 155.59(18) . . ?
N8 La3 Cl4 151.84(17) . . ?
O2 La3 Cl4 74.84(16) . . ?
Cl3 La3 Cl4 74.23(7) . . ?
Cl2 La3 Cl4 76.20(6) . . ?
Cl5 La3 Cl4 71.07(6) . . ?
C54 La3 Cl4 177.76(17) . . ?
N7 La3 La2 150.97(18) . . ?
N8 La3 La2 111.90(17) . . ?
O2 La3 La2 103.42(16) . . ?
Cl3 La3 La2 104.20(6) . . ?
Cl2 La3 La2 43.35(5) . . ?
Cl5 La3 La2 46.34(4) . . ?
C54 La3 La2 135.47(18) . . ?
Cl4 La3 La2 44.03(4) . . ?
La2 Cl1 La1 95.73(7) . . ?
La2 Cl2 La3 93.23(6) . . ?
La3 Cl3 La1 96.92(8) . . ?
La2 Cl4 La3 89.35(6) . . ?
La2 Cl4 La1 91.24(6) . . ?
La3 Cl4 La1 88.43(6) . . ?
La3 Cl5 La2 89.45(6) . . ?
La3 Cl5 La1 92.23(6) . . ?
La2 Cl5 La1 90.50(6) . . ?
C1 N1 C6 125.9(8) . . ?
C1 N1 La1 95.1(5) . . ?
C6 N1 La1 138.3(6) . . ?
C1 N2 C14 139.4(8) . . ?
C1 N2 La1 101.9(5) . . ?
C14 N2 La1 118.7(6) . . ?
C20 N3 C19 130.4(7) . . ?
C20 N3 La1 95.7(5) . . ?
C19 N3 La1 115.8(5) . . ?
C20 N4 C25 126.4(7) . . ?
C20 N4 La1 94.8(5) . . ?
C25 N4 La1 137.9(5) . . ?
C33 N5 C38 130.3(8) . . ?
C33 N5 La2 97.5(6) . . ?
C38 N5 La2 131.9(6) . . ?
C33 N6 C46 131.2(8) . . ?
C33 N6 La2 96.6(6) . . ?
C46 N6 La2 132.0(6) . . ?
C54 N7 C59 131.4(8) . . ?
C54 N7 La3 99.0(5) . . ?
C59 N7 La3 129.6(6) . . ?
C54 N8 C67 130.6(8) . . ?
C54 N8 La3 97.0(6) . . ?
C67 N8 La3 132.5(6) . . ?
N2 C1 N1 110.5(8) . . ?
N2 C1 C2 125.5(8) . . ?
N1 C1 C2 124.0(8) . . ?
N2 C1 La1 52.6(4) . . ?
N1 C1 La1 58.5(4) . . ?
C2 C1 La1 169.7(6) . . ?
C4 C2 C3 108.2(10) . . ?
C4 C2 C5 109.4(9) . . ?
C3 C2 C5 105.6(9) . . ?
C4 C2 C1 110.4(9) . . ?
C3 C2 C1 113.0(9) . . ?
C5 C2 C1 110.1(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.3(10) . . ?
C7 C6 N1 121.2(10) . . ?
C11 C6 N1 118.2(9) . . ?
C8 C7 C6 119.8(12) . . ?
C8 C7 C12 119.0(11) . . ?
C6 C7 C12 121.1(10) . . ?
C9 C8 C7 121.0(13) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 119.2(12) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
C9 C10 C11 121.2(12) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C6 C11 C10 117.9(11) . . ?
C6 C11 C13 122.8(9) . . ?
C10 C11 C13 119.2(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C19 114.5(8) . . ?
N2 C14 C15 125.1(9) . . ?
C19 C14 C15 119.4(9) . . ?
C16 C15 C14 119.4(10) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 121.1(9) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.5(10) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 119.2(9) . . ?
C18 C19 N3 124.1(9) . . ?
C14 C19 N3 115.5(8) . . ?
N3 C20 N4 111.7(7) . . ?
N3 C20 C21 123.4(8) . . ?
N4 C20 C21 124.5(8) . . ?
N3 C20 La1 57.6(4) . . ?
N4 C20 La1 58.4(4) . . ?
C21 C20 La1 155.1(6) . . ?
C24 C21 C23 107.7(8) . . ?
C24 C21 C22 107.4(8) . . ?
C23 C21 C22 110.6(8) . . ?
C24 C21 C20 114.3(8) . . ?
C23 C21 C20 111.7(8) . . ?
C22 C21 C20 105.2(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 N4 119.3(5) . . ?
C30 C25 N4 120.3(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C31 118.6(6) . . ?
C25 C26 C31 121.4(6) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C32 118.8(7) . . ?
C25 C30 C32 121.1(7) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 N5 111.7(8) . . ?
N6 C33 C34 123.7(9) . . ?
N5 C33 C34 123.9(9) . . ?
N6 C33 La2 56.8(5) . . ?
N5 C33 La2 55.9(5) . . ?
C34 C33 La2 163.0(7) . . ?
C35 C34 C37 112.3(12) . . ?
C36* C34 C35* 109(2) . . ?
C36* C34 C37* 112(2) . . ?
C35* C34 C37* 100(2) . . ?
C35 C34 C36 105.7(13) . . ?
C37 C34 C36 102.2(12) . . ?
C35 C34 C33 114.2(11) . . ?
C36* C34 C33 114.3(17) . . ?
C37 C34 C33 115.8(9) . . ?
C35* C34 C33 115.7(18) . . ?
C37* C34 C33 105.0(14) . . ?
C36 C34 C33 105.0(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C37* H37D 109.5 . . ?
C34 C37* H37E 109.5 . . ?
H37D C37* H37E 109.5 . . ?
C34 C37* H37F 109.5 . . ?
H37D C37* H37F 109.5 . . ?
H37E C37* H37F 109.5 . . ?
C34 C36* H36D 109.5 . . ?
C34 C36* H36E 109.5 . . ?
H36D C36* H36E 109.5 . . ?
C34 C36* H36F 109.5 . . ?
H36D C36* H36F 109.5 . . ?
H36E C36* H36F 109.5 . . ?
C34 C35* H35D 109.5 . . ?
C34 C35* H35E 109.5 . . ?
H35D C35* H35E 109.5 . . ?
C34 C35* H35F 109.5 . . ?
H35D C35* H35F 109.5 . . ?
H35E C35* H35F 109.5 . . ?
C39 C38 C43 119.9(9) . . ?
C39 C38 N5 118.7(9) . . ?
C43 C38 N5 120.8(9) . . ?
C40 C39 C38 118.4(11) . . ?
C40 C39 C44 120.2(10) . . ?
C38 C39 C44 121.4(10) . . ?
C39 C40 C41 120.4(11) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C42 C41 C40 120.6(11) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.8(11) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C42 C43 C38 119.6(10) . . ?
C42 C43 C45 118.4(10) . . ?
C38 C43 C45 122.0(9) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.7(10) . . ?
C47 C46 N6 119.5(10) . . ?
C51 C46 N6 120.3(9) . . ?
C48 C47 C46 119.0(11) . . ?
C48 C47 C52 121.0(11) . . ?
C46 C47 C52 120.1(10) . . ?
C47 C48 C49 121.8(12) . . ?
C47 C48 H48A 119.1 . . ?
C49 C48 H48A 119.1 . . ?
C50 C49 C48 119.5(11) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
C49 C50 C51 120.8(12) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C50 C51 C46 119.2(10) . . ?
C50 C51 C53 119.8(10) . . ?
C46 C51 C53 121.1(9) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 N8 110.8(8) . . ?
N7 C54 C55 123.7(8) . . ?
N8 C54 C55 125.2(8) . . ?
N7 C54 La3 54.8(4) . . ?
N8 C54 La3 56.5(5) . . ?
C55 C54 La3 169.1(6) . . ?
C56* C55 C57* 107(2) . . ?
C58 C55 C56 107.8(9) . . ?
C56* C55 C58* 106(3) . . ?
C57* C55 C58* 105(2) . . ?
C58 C55 C57 108.6(9) . . ?
C56 C55 C57 107.3(9) . . ?
C58 C55 C54 111.6(8) . . ?
C56* C55 C54 108(2) . . ?
C57* C55 C54 122(2) . . ?
C56 C55 C54 115.2(8) . . ?
C58* C55 C54 108.4(19) . . ?
C57 C55 C54 106.1(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56* H56D 109.5 . . ?
C55 C56* H56E 109.5 . . ?
H56D C56* H56E 109.5 . . ?
C55 C56* H56F 109.5 . . ?
H56D C56* H56F 109.5 . . ?
H56E C56* H56F 109.5 . . ?
C55 C57* H57D 109.5 . . ?
C55 C57* H57E 109.5 . . ?
H57D C57* H57E 109.5 . . ?
C55 C57* H57F 109.5 . . ?
H57D C57* H57F 109.5 . . ?
H57E C57* H57F 109.5 . . ?
C55 C58* H58D 109.5 . . ?
C55 C58* H58E 109.5 . . ?
H58D C58* H58E 109.5 . . ?
C55 C58* H58F 109.5 . . ?
H58D C58* H58F 109.5 . . ?
H58E C58* H58F 109.5 . . ?
C60 C59 C64 119.8(9) . . ?
C60 C59 N7 120.5(9) . . ?
C64 C59 N7 119.0(8) . . ?
C59 C60 C61 117.9(11) . . ?
C59 C60 C65 122.2(10) . . ?
C61 C60 C65 119.8(11) . . ?
C62 C61 C60 122.3(11) . . ?
C62 C61 H61A 118.9 . . ?
C60 C61 H61A 118.9 . . ?
C61 C62 C63 118.7(12) . . ?
C61 C62 H62A 120.6 . . ?
C63 C62 H62A 120.6 . . ?
C64 C63 C62 121.9(12) . . ?
C64 C63 H63A 119.1 . . ?
C62 C63 H63A 119.1 . . ?
C63 C64 C59 119.1(10) . . ?
C63 C64 C66 121.0(10) . . ?
C59 C64 C66 119.9(9) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 121.1(9) . . ?
C68 C67 N8 119.9(9) . . ?
C72 C67 N8 118.6(9) . . ?
C69 C68 C67 118.3(11) . . ?
C69 C68 C73 121.6(11) . . ?
C67 C68 C73 120.0(9) . . ?
C70 C69 C68 120.9(13) . . ?
C70 C69 H69A 119.5 . . ?
C68 C69 H69A 119.5 . . ?
C69 C70 C71 121.1(12) . . ?
C69 C70 H70A 119.5 . . ?
C71 C70 H70A 119.5 . . ?
C70 C71 C72 121.0(12) . . ?
C70 C71 H71A 119.5 . . ?
C72 C71 H71A 119.5 . . ?
C71 C72 C67 117.6(12) . . ?
C71 C72 C74 120.7(10) . . ?
C67 C72 C74 121.7(10) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 O1 C75 107.2(8) . . ?
C78 O1 La2 124.2(6) . . ?
C75 O1 La2 124.6(6) . . ?
O1 C75 C76* 104(5) . . ?
O1 C75 C76 105.9(9) . . ?
O1 C75 H75A 110.5 . . ?
C76 C75 H75A 110.5 . . ?
O1 C75 H75B 110.5 . . ?
C76 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
O1 C75 H75C 111.0 . . ?
C76* C75 H75C 111.0 . . ?
O1 C75 H75D 111.0 . . ?
C76* C75 H75D 111.0 . . ?
H75C C75 H75D 109.0 . . ?
C75 C76 C77 101.2(10) . . ?
C75 C76 H76A 111.5 . . ?
C77 C76 H76A 111.5 . . ?
C75 C76 H76B 111.5 . . ?
C77 C76 H76B 111.5 . . ?
H76A C76 H76B 109.3 . . ?
C75 C76* C77 101.9(13) . . ?
C75 C76* H76C 111.4 . . ?
C77 C76* H76C 111.4 . . ?
C75 C76* H76D 111.4 . . ?
C77 C76* H76D 111.4 . . ?
H76C C76* H76D 109.3 . . ?
C76* C77 C78 104(5) . . ?
C78 C77 C76 106.0(11) . . ?
C78 C77 H77A 110.5 . . ?
C76 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
C76 C77 H77B 110.5 . . ?
H77A C77 H77B 108.7 . . ?
C76* C77 H77C 111.0 . . ?
C78 C77 H77C 111.0 . . ?
C76* C77 H77D 111.0 . . ?
C78 C77 H77D 111.0 . . ?
H77C C77 H77D 109.0 . . ?
O1 C78 C77 105.5(10) . . ?
O1 C78 H78A 110.6 . . ?
C77 C78 H78A 110.6 . . ?
O1 C78 H78B 110.6 . . ?
C77 C78 H78B 110.6 . . ?
H78A C78 H78B 108.8 . . ?
C82* O2 C79 104.8(9) . . ?
C79 O2 C82 106.2(17) . . ?
C82* O2 La3 133.7(7) . . ?
C79 O2 La3 121.3(6) . . ?
C82 O2 La3 117.0(17) . . ?
O2 C79 C80* 108.7(10) . . ?
O2 C79 C80 107(2) . . ?
O2 C79 H79A 110.3 . . ?
C80 C79 H79A 110.3 . . ?
O2 C79 H79B 110.3 . . ?
C80 C79 H79B 110.3 . . ?
H79A C79 H79B 108.5 . . ?
O2 C79 H79C 109.9 . . ?
C80* C79 H79C 109.9 . . ?
O2 C79 H79D 109.9 . . ?
C80* C79 H79D 109.9 . . ?
H79C C79 H79D 108.3 . . ?
C79 C80 C81 112(3) . . ?
C79 C80 H80A 109.3 . . ?
C81 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
C81 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
C80 C81 C82 106(4) . . ?
C80 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
C80 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.6 . . ?
C81 C82 O2 105(4) . . ?
C81 C82 H82A 110.8 . . ?
O2 C82 H82A 110.8 . . ?
C81 C82 H82B 110.8 . . ?
O2 C82 H82B 110.8 . . ?
H82A C82 H82B 108.8 . . ?
C79 C80* C81* 102.8(12) . . ?
C79 C80* H80C 111.2 . . ?
C81* C80* H80C 111.2 . . ?
C79 C80* H80D 111.2 . . ?
C81* C80* H80D 111.2 . . ?
H80C C80* H80D 109.1 . . ?
C80* C81* C82* 106.3(12) . . ?
C80* C81* H81C 110.5 . . ?
C82* C81* H81C 110.5 . . ?
C80* C81* H81D 110.5 . . ?
C82* C81* H81D 110.5 . . ?
H81C C81* H81D 108.7 . . ?
O2 C82* C81* 109.8(12) . . ?
O2 C82* H82C 109.7 . . ?
C81* C82* H82C 109.7 . . ?
O2 C82* H82D 109.7 . . ?
C81* C82* H82D 109.7 . . ?
H82C C82* H82D 108.2 . . ?
C3S O1S C1S 109(3) . . ?
O1S C1S C2S 107(3) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.6 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 113(3) . . ?
O1S C3S H3SA 108.9 . . ?
C4S C3S H3SA 108.9 . . ?
O1S C3S H3SB 108.9 . . ?
C4S C3S H3SB 108.9 . . ?
H3SA C3S H3SB 107.7 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C11S C5S C6S 118.1(18) . . ?
C11S C5S C10S 121.9(18) . . ?
C6S C5S C10S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C7S C6S H6SA 120.0 . . ?
C8S C7S C6S 120.0 . . ?
C8S C7S H7SA 120.0 . . ?
C6S C7S H7SA 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8SA 120.0 . . ?
C7S C8S H8SA 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C9S C10S C5S 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C5S C10S H10B 120.0 . . ?
C5S C11S H11A 109.5 . . ?
C5S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C5S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C3* O1* C1* 113(3) . . ?
O1* C1* C2* 111(3) . . ?
O1* C1* H1SC 109.5 . . ?
C2* C1* H1SC 109.5 . . ?
O1* C1* H1SD 109.5 . . ?
C2* C1* H1SD 109.5 . . ?
H1SC C1* H1SD 108.1 . . ?
C1* C2* H2SD 109.5 . . ?
C1* C2* H2SE 109.5 . . ?
H2SD C2* H2SE 109.5 . . ?
C1* C2* H2SF 109.5 . . ?
H2SD C2* H2SF 109.5 . . ?
H2SE C2* H2SF 109.5 . . ?
O1* C3* C4* 113(3) . . ?
O1* C3* H3SC 109.0 . . ?
C4* C3* H3SC 109.0 . . ?
O1* C3* H3SD 109.0 . . ?
C4* C3* H3SD 109.0 . . ?
H3SC C3* H3SD 107.8 . . ?
C3* C4* H4SD 109.5 . . ?
C3* C4* H4SE 109.5 . . ?
H4SD C4* H4SE 109.5 . . ?
C3* C4* H4SF 109.5 . . ?
H4SD C4* H4SF 109.5 . . ?
H4SE C4* H4SF 109.5 . . ?
C5* O2* C7* 117(3) . . ?
O2* C5* C6* 128(3) . . ?
O2* C5* H5SA 105.3 . . ?
C6* C5* H5SA 105.3 . . ?
O2* C5* H5SB 105.3 . . ?
C6* C5* H5SB 105.3 . . ?
H5SA C5* H5SB 106.0 . . ?
C5* C6* H6SB 109.5 . . ?
C5* C6* H6SC 109.5 . . ?
H6SB C6* H6SC 109.5 . . ?
C5* C6* H6SD 109.5 . . ?
H6SB C6* H6SD 109.5 . . ?
H6SC C6* H6SD 109.5 . . ?
O2* C7* C8* 102(3) . . ?
O2* C7* H7SB 111.4 . . ?
C8* C7* H7SB 111.4 . . ?
O2* C7* H7SC 111.4 . . ?
C8* C7* H7SC 111.4 . . ?
H7SB C7* H7SC 109.3 . . ?
C7* C8* H8SB 109.5 . . ?
C7* C8* H8SC 109.5 . . ?
H8SB C8* H8SC 109.5 . . ?
C7* C8* H8SD 109.5 . . ?
H8SB C8* H8SD 109.5 . . ?
H8SC C8* H8SD 109.5 . . ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.117

