# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_txs191
_database_code_depnum_ccdc_archive 'CCDC 1872490'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H48 Eu I2 N2 O3, C4 H8 O'
_chemical_formula_sum            'C37 H56 Eu I2 N2 O4'
_chemical_formula_weight         998.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.469(4)
_cell_length_b                   19.153(4)
_cell_length_c                   22.780(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8059(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23264
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    3.12
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.3463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19763
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 220 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5897
_reflns_number_total             7914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37A-C36A \\sim C36A-C35A \\sim C35A-C34A
 with sigma of 0.02
 O4A-C37A \\sim O4A-C34A
 with sigma of 0.02
 O4A-C36A \\sim O4A-C35A
 with sigma of 0.04
 C36A-C34A \\sim C37A-C35A
 with sigma of 0.04
 C37B-C36B \\sim C36B-C35B \\sim C35B-C34B
 with sigma of 0.02
 O4B-C37B \\sim O4B-C34B
 with sigma of 0.02
 O4B-C36B \\sim O4B-C35B
 with sigma of 0.04
 C36B-C34B \\sim C37B-C35B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4A \\sim C34A \\sim C35A \\sim C36A \\sim C37A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O4B \\sim C34B \\sim C35B \\sim C36B \\sim C37B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O4A, C34A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4B, C34B, C35B, C36B, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O4B(0.5) C34B(0.5) H34A(0.5) H34B(0.5) C35B(0.5) H35A(0.5)
 H35B(0.5) C36B(0.5) H36A(0.5) H36B(0.5) C37B(0.5) H37A(0.5) H37B(0.5) O4A(0.5)
 C34A(0.5) H34C(0.5) H34D(0.5) C35A(0.5) H35C(0.5) H35D(0.5) C36A(0.5)
 H36C(0.5) H36D(0.5) C37A(0.5) H37C(0.5) H37D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34B(H34A,H34B), C35B(H35A,
 H35B), C36B(H36A,H36B), C37B(H37A,H37B), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D), C37A(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C10(H10), C16(H16), C19(H19)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.36160(2) 0.27287(2) 0.36414(2) 0.02459(10) Uani 1 1 d . . . . .
I1 I 0.46880(2) 0.33250(2) 0.26488(2) 0.03664(12) Uani 1 1 d . . . . .
I2 I 0.25339(2) 0.20580(2) 0.45957(2) 0.03267(12) Uani 1 1 d . . . . .
O1 O 0.2697(2) 0.2599(2) 0.28073(17) 0.0302(9) Uani 1 1 d . . . . .
O2 O 0.3833(2) 0.1496(2) 0.32310(17) 0.0358(10) Uani 1 1 d . . . . .
O3 O 0.4743(2) 0.2366(2) 0.42093(18) 0.0350(10) Uani 1 1 d . . . . .
N1 N 0.2931(2) 0.4560(2) 0.3879(2) 0.0268(10) Uani 1 1 d . . . . .
N2 N 0.3539(2) 0.4298(2) 0.4641(2) 0.0271(10) Uani 1 1 d . . . . .
C1 C 0.3343(3) 0.4028(3) 0.4104(2) 0.0259(12) Uani 1 1 d . . . . .
C2 C 0.2884(3) 0.5126(3) 0.4252(3) 0.0331(14) Uani 1 1 d . . . . .
H2 H 0.262930 0.554920 0.418287 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3269(3) 0.4960(3) 0.4733(3) 0.0346(14) Uani 1 1 d . . . . .
H3 H 0.334134 0.524306 0.506989 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4021(3) 0.3965(3) 0.5046(2) 0.0265(12) Uani 1 1 d . . . . .
C5 C 0.4760(3) 0.3975(3) 0.4931(2) 0.0260(12) Uani 1 1 d . . . . .
C6 C 0.5063(3) 0.4296(3) 0.4382(3) 0.0323(13) Uani 1 1 d . . . . .
H6A H 0.559322 0.428097 0.439589 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.490201 0.478207 0.435176 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.489209 0.403383 0.403924 0.048 Uiso 1 1 calc GR . . . .
C7 C 0.5220(3) 0.3673(3) 0.5349(3) 0.0298(13) Uani 1 1 d . . . . .
H7 H 0.572716 0.367474 0.527995 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4962(3) 0.3372(3) 0.5857(3) 0.0319(13) Uani 1 1 d . . . . .
C9 C 0.5474(4) 0.3055(3) 0.6299(3) 0.0399(16) Uani 1 1 d . . . . .
H9A H 0.588563 0.284390 0.609282 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.522034 0.269566 0.652530 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.565035 0.341950 0.656496 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.4213(3) 0.3374(3) 0.5958(2) 0.0327(14) Uani 1 1 d . . . . .
H10 H 0.402949 0.316829 0.630691 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3733(3) 0.3670(3) 0.5560(2) 0.0276(13) Uani 1 1 d . . . . .
C12 C 0.2926(3) 0.3668(4) 0.5676(3) 0.0371(15) Uani 1 1 d . . . . .
H12A H 0.282099 0.336528 0.601215 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.267173 0.349236 0.532844 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.276413 0.414399 0.576172 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.2585(3) 0.4548(3) 0.3308(2) 0.0267(12) Uani 1 1 d . . . . .
C14 C 0.2927(3) 0.4882(3) 0.2850(3) 0.0291(13) Uani 1 1 d . . . . .
C15 C 0.3661(3) 0.5203(3) 0.2918(3) 0.0362(15) Uani 1 1 d . . . . .
H15A H 0.367104 0.548934 0.327438 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.376667 0.549632 0.257618 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.402544 0.483295 0.294821 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.2565(3) 0.4914(3) 0.2308(3) 0.0308(13) Uani 1 1 d . . . . .
H16 H 0.278153 0.515466 0.198893 0.037 Uiso 1 1 calc R . . . .
C17 C 0.1892(3) 0.4598(3) 0.2233(3) 0.0309(13) Uani 1 1 d . . . . .
C18 C 0.1511(4) 0.4621(4) 0.1642(3) 0.0429(16) Uani 1 1 d . . . . .
H18A H 0.152009 0.509883 0.148899 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.100783 0.446828 0.168887 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.175972 0.430925 0.136634 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.1575(3) 0.4262(3) 0.2709(3) 0.0294(13) Uani 1 1 d . . . . .
H19 H 0.111409 0.404922 0.265899 0.035 Uiso 1 1 calc R . . . .
C20 C 0.1906(3) 0.4227(3) 0.3253(2) 0.0287(13) Uani 1 1 d . . . . .
C21 C 0.1538(3) 0.3880(3) 0.3765(3) 0.0332(14) Uani 1 1 d . . . . .
H21A H 0.183751 0.349322 0.390677 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.106480 0.370122 0.364136 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.147113 0.422127 0.408159 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.2090(4) 0.2124(4) 0.2833(3) 0.0477(18) Uani 1 1 d . . . . .
H22A H 0.168177 0.233773 0.305022 0.057 Uiso 1 1 calc R . . . .
H22B H 0.223001 0.168544 0.303377 0.057 Uiso 1 1 calc R . . . .
C23 C 0.1877(4) 0.1980(3) 0.2208(3) 0.0401(16) Uani 1 1 d . . . . .
H23A H 0.135813 0.185612 0.217636 0.048 Uiso 1 1 calc R . . . .
H23B H 0.217343 0.160119 0.203551 0.048 Uiso 1 1 calc R . . . .
C24 C 0.2037(3) 0.2679(3) 0.1920(3) 0.0336(14) Uani 1 1 d . . . . .
H24A H 0.211898 0.262492 0.149290 0.040 Uiso 1 1 calc R . . . .
H24B H 0.163568 0.301373 0.198395 0.040 Uiso 1 1 calc R . . . .
C25 C 0.2720(3) 0.2914(3) 0.2230(3) 0.0336(14) Uani 1 1 d . . . . .
H25A H 0.315404 0.275618 0.201304 0.040 Uiso 1 1 calc R . . . .
H25B H 0.273309 0.342937 0.226187 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3925(4) 0.1354(4) 0.2605(3) 0.0419(16) Uani 1 1 d . . . . .
H26A H 0.395105 0.179371 0.237678 0.050 Uiso 1 1 calc R . . . .
H26B H 0.352255 0.106556 0.245171 0.050 Uiso 1 1 calc R . . . .
C27 C 0.4639(4) 0.0960(4) 0.2579(3) 0.0520(19) Uani 1 1 d . . . . .
H27A H 0.463690 0.061960 0.225251 0.062 Uiso 1 1 calc R . . . .
H27B H 0.504804 0.128707 0.252328 0.062 Uiso 1 1 calc R . . . .
C28 C 0.4699(4) 0.0594(4) 0.3157(3) 0.0501(18) Uani 1 1 d . . . . .
H28A H 0.516529 0.070535 0.335046 0.060 Uiso 1 1 calc R . . . .
H28B H 0.466427 0.008178 0.310556 0.060 Uiso 1 1 calc R . . . .
C29 C 0.4063(4) 0.0869(3) 0.3519(3) 0.0476(18) Uani 1 1 d . . . . .
H29A H 0.366467 0.052269 0.352799 0.057 Uiso 1 1 calc R . . . .
H29B H 0.421581 0.096872 0.392647 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4729(3) 0.2046(3) 0.4790(3) 0.0349(14) Uani 1 1 d . . . . .
H30A H 0.441793 0.162473 0.479017 0.042 Uiso 1 1 calc R . . . .
H30B H 0.454209 0.237843 0.508628 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5511(3) 0.1853(4) 0.4922(3) 0.0433(16) Uani 1 1 d . . . . .
H31A H 0.574515 0.221241 0.516965 0.052 Uiso 1 1 calc R . . . .
H31B H 0.554030 0.139624 0.512412 0.052 Uiso 1 1 calc R . . . .
C32 C 0.5859(4) 0.1818(4) 0.4329(3) 0.0510(18) Uani 1 1 d . . . . .
H32A H 0.638529 0.190969 0.435386 0.061 Uiso 1 1 calc R . . . .
H32B H 0.577819 0.135837 0.414240 0.061 Uiso 1 1 calc R . . . .
C33 C 0.5480(4) 0.2382(4) 0.4005(3) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.570404 0.284073 0.408973 0.063 Uiso 1 1 calc R . . . .
H33B H 0.550071 0.229684 0.357710 0.063 Uiso 1 1 calc R . . . .
O4B O 0.4615(11) 0.0525(10) 0.5577(10) 0.076(5) Uani 0.5 1 d D U P A 1
C34B C 0.4382(13) 0.0979(15) 0.6029(12) 0.057(5) Uani 0.5 1 d D U P A 1
H34A H 0.450978 0.146488 0.592330 0.068 Uiso 0.5 1 calc R . P A 1
H34B H 0.464121 0.086045 0.639639 0.068 Uiso 0.5 1 calc R . P A 1
C35B C 0.3537(14) 0.0933(15) 0.6142(12) 0.080(9) Uani 0.5 1 d D U P A 1
H35A H 0.327438 0.132324 0.595310 0.096 Uiso 0.5 1 calc R . P A 1
H35B H 0.342216 0.092196 0.656606 0.096 Uiso 0.5 1 calc R . P A 1
C36B C 0.3364(13) 0.0200(10) 0.5830(11) 0.067(6) Uani 0.5 1 d D U P A 1
H36A H 0.286106 0.017465 0.568218 0.081 Uiso 0.5 1 calc R . P A 1
H36B H 0.346482 -0.020307 0.608960 0.081 Uiso 0.5 1 calc R . P A 1
C37B C 0.3949(13) 0.0269(12) 0.5306(8) 0.063(5) Uani 0.5 1 d D U P A 1
H37A H 0.403181 -0.018962 0.511832 0.075 Uiso 0.5 1 calc R . P A 1
H37B H 0.377536 0.060150 0.500438 0.075 Uiso 0.5 1 calc R . P A 1
O4A O 0.4407(11) 0.0276(11) 0.5541(12) 0.093(6) Uani 0.5 1 d D U P B 2
C34A C 0.4280(12) 0.0827(16) 0.6011(16) 0.067(7) Uani 0.5 1 d D U P B 2
H34C H 0.441522 0.064474 0.640232 0.080 Uiso 0.5 1 calc R . P B 2
H34D H 0.457201 0.124958 0.592896 0.080 Uiso 0.5 1 calc R . P B 2
C35A C 0.3568(10) 0.0977(13) 0.5991(10) 0.051(4) Uani 0.5 1 d D U P B 2
H35C H 0.348750 0.139444 0.574338 0.061 Uiso 0.5 1 calc R . P B 2
H35D H 0.338939 0.108061 0.639146 0.061 Uiso 0.5 1 calc R . P B 2
C36A C 0.3198(11) 0.0419(12) 0.5763(12) 0.069(6) Uani 0.5 1 d D U P B 2
H36C H 0.307896 0.008061 0.607719 0.083 Uiso 0.5 1 calc R . P B 2
H36D H 0.274197 0.057699 0.557781 0.083 Uiso 0.5 1 calc R . P B 2
C37A C 0.3630(10) 0.0126(13) 0.5365(11) 0.068(6) Uani 0.5 1 d D U P B 2
H37C H 0.352961 0.032152 0.497158 0.081 Uiso 0.5 1 calc R . P B 2
H37D H 0.354628 -0.038465 0.535175 0.081 Uiso 0.5 1 calc R . P B 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
Eu I1 3.2150(6) . ?
Eu I2 3.2204(6) . ?
Eu O1 2.560(4) . ?
Eu O2 2.572(4) . ?
Eu O3 2.547(4) . ?
Eu C1 2.749(6) . ?
O1 C22 1.446(7) . ?
O1 C25 1.446(7) . ?
O2 C26 1.462(7) . ?
O2 C29 1.432(8) . ?
O3 C30 1.459(7) . ?
O3 C33 1.438(7) . ?
N1 C1 1.372(7) . ?
N1 C2 1.380(7) . ?
N1 C13 1.450(7) . ?
N2 C1 1.377(7) . ?
N2 C3 1.377(7) . ?
N2 C4 1.430(7) . ?
C2 C3 1.344(8) . ?
C4 C5 1.390(7) . ?
C4 C11 1.405(8) . ?
C5 C6 1.503(8) . ?
C5 C7 1.402(8) . ?
C7 C8 1.377(8) . ?
C8 C9 1.509(8) . ?
C8 C10 1.402(8) . ?
C10 C11 1.388(8) . ?
C11 C12 1.513(8) . ?
C13 C14 1.379(8) . ?
C13 C20 1.402(8) . ?
C14 C15 1.496(8) . ?
C14 C16 1.404(8) . ?
C16 C17 1.393(8) . ?
C17 C18 1.520(8) . ?
C17 C19 1.390(8) . ?
C19 C20 1.383(8) . ?
C20 C21 1.505(8) . ?
C22 C23 1.503(9) . ?
C23 C24 1.521(8) . ?
C24 C25 1.515(8) . ?
C26 C27 1.520(9) . ?
C27 C28 1.496(10) . ?
C28 C29 1.529(10) . ?
C30 C31 1.521(8) . ?
C31 C32 1.496(9) . ?
C32 C33 1.483(9) . ?
O4B C34B 1.41(2) . ?
O4B C37B 1.46(2) . ?
C34B C35B 1.58(2) . ?
C35B C36B 1.60(2) . ?
C36B C37B 1.61(2) . ?
O4A C34A 1.52(2) . ?
O4A C37A 1.52(2) . ?
C34A C35A 1.35(2) . ?
C35A C36A 1.37(2) . ?
C36A C37A 1.33(2) . ?

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
I1 Eu I2 177.010(14) . . ?
O1 Eu I1 85.45(9) . . ?
O1 Eu I2 92.93(9) . . ?
O1 Eu O2 75.21(13) . . ?
O1 Eu C1 104.53(15) . . ?
O2 Eu I1 88.54(9) . . ?
O2 Eu I2 88.62(9) . . ?
O2 Eu C1 177.91(14) . . ?
O3 Eu I1 87.18(9) . . ?
O3 Eu I2 93.18(9) . . ?
O3 Eu O1 153.19(13) . . ?
O3 Eu O2 78.87(13) . . ?
O3 Eu C1 101.63(15) . . ?
C1 Eu I1 93.51(11) . . ?
C1 Eu I2 89.32(11) . . ?
C22 O1 Eu 123.0(4) . . ?
C25 O1 Eu 128.0(3) . . ?
C25 O1 C22 108.8(5) . . ?
C26 O2 Eu 122.9(3) . . ?
C29 O2 Eu 130.5(4) . . ?
C29 O2 C26 104.9(4) . . ?
C30 O3 Eu 124.1(3) . . ?
C33 O3 Eu 127.1(4) . . ?
C33 O3 C30 108.6(4) . . ?
C1 N1 C2 112.9(5) . . ?
C1 N1 C13 124.6(5) . . ?
C2 N1 C13 122.5(5) . . ?
C1 N2 C3 112.6(5) . . ?
C1 N2 C4 124.6(5) . . ?
C3 N2 C4 122.5(5) . . ?
N1 C1 Eu 129.1(4) . . ?
N1 C1 N2 101.5(5) . . ?
N2 C1 Eu 129.3(4) . . ?
C3 C2 N1 106.3(5) . . ?
C2 C3 N2 106.7(5) . . ?
C5 C4 N2 118.9(5) . . ?
C5 C4 C11 122.2(5) . . ?
C11 C4 N2 118.8(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 C7 117.5(5) . . ?
C7 C5 C6 120.6(5) . . ?
C8 C7 C5 122.2(5) . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 C10 118.5(5) . . ?
C10 C8 C9 120.7(5) . . ?
C11 C10 C8 121.7(5) . . ?
C4 C11 C12 121.2(5) . . ?
C10 C11 C4 117.8(5) . . ?
C10 C11 C12 121.0(5) . . ?
C14 C13 N1 118.0(5) . . ?
C14 C13 C20 123.1(5) . . ?
C20 C13 N1 118.8(5) . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 C16 117.8(5) . . ?
C16 C14 C15 120.4(5) . . ?
C17 C16 C14 121.0(5) . . ?
C16 C17 C18 120.6(5) . . ?
C19 C17 C16 118.8(5) . . ?
C19 C17 C18 120.6(5) . . ?
C20 C19 C17 122.3(5) . . ?
C13 C20 C21 121.8(5) . . ?
C19 C20 C13 117.0(5) . . ?
C19 C20 C21 121.1(5) . . ?
O1 C22 C23 106.2(5) . . ?
C22 C23 C24 101.4(5) . . ?
C25 C24 C23 102.8(5) . . ?
O1 C25 C24 106.1(5) . . ?
O2 C26 C27 103.3(5) . . ?
C28 C27 C26 105.3(6) . . ?
C27 C28 C29 104.7(6) . . ?
O2 C29 C28 105.7(5) . . ?
O3 C30 C31 105.3(5) . . ?
C32 C31 C30 103.9(5) . . ?
C33 C32 C31 102.4(5) . . ?
O3 C33 C32 105.7(5) . . ?
C34B O4B C37B 104.9(17) . . ?
O4B C34B C35B 112.5(14) . . ?
C34B C35B C36B 100.0(13) . . ?
C35B C36B C37B 97.0(12) . . ?
O4B C37B C36B 106.2(14) . . ?
C37A O4A C34A 99.9(16) . . ?
C35A C34A O4A 106.0(15) . . ?
C34A C35A C36A 109.5(16) . . ?
C37A C36A C35A 106.7(15) . . ?
C36A C37A O4A 107.9(14) . . ?

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

data_txs191-co2
_database_code_depnum_ccdc_archive 'CCDC 1872492'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT973_txs191-co2          
;
PROBLEM: Check Calcd Positive Resid. Density on      Eu01       5.05 eA-3  
RESPONSE: Bad crystal quality (intrinsic crystal growth which neither
could be mechanically removed nor integrated and/or refined as twin). 
In addition the position of the iodide and the free THF seem to be 
disordered each other about 5% which is in combination with ghost
reflections of the other domain(s) difficult to judge. 
;
_vrf_PLAT971_txs191-co2          
;
PROBLEM: Check Calcd Resid. Dens.  0.03A   From I002            3.41 eA-3  
RESPONSE: see above
;
_vrf_PLAT972_txs191-co2          
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Eu01           -2.59 eA-3  
RESPONSE: see above
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H80 Eu N4 O8, 2(I), 2(C4 H8 O)'
_chemical_formula_sum            'C68 H96 Eu I2 N4 O10'
_chemical_formula_weight         1535.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
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'

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

_cell_length_a                   8.7081(6)
_cell_length_b                   24.238(3)
_cell_length_c                   16.4401(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.780(6)
_cell_angle_gamma                90
_cell_volume                     3408.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15551
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.88
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15730
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
 428 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4798
_reflns_number_total             8042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         3.914
_refine_diff_density_min         -2.880
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0864
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1432P)²+28.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H10B-H31D
 2.1 with sigma of 0.01
3. Rigid body (RIGU) restrains
 O4A, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O4B, C27B, C28B, C29B, C30B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O6, C31A, C34A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C5, C6, C8, C9, C11, C12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O6, C31B, C34B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O4A(0.5) O4B(0.5) C27A(0.5) H27A(0.5) H27B(0.5) C27B(0.5)
 H27C(0.5) H27D(0.5) C28A(0.5) H28A(0.5) H28B(0.5) C28B(0.5) H28C(0.5)
 H28D(0.5) C29A(0.5) H29A(0.5) H29B(0.5) C29B(0.5) H29C(0.5) H29D(0.5)
 C30A(0.5) H30A(0.5) H30B(0.5) C30B(0.5) H30C(0.5) H30D(0.5) C31A(0.6)
 H31A(0.6) H31B(0.6) C31B(0.4) H31C(0.4) H31D(0.4) H32A(0.6) H32B(0.6)
 H32C(0.4) H32D(0.4) H33A(0.6) H33B(0.6) H33C(0.4) H33D(0.4) C34A(0.6)
 H34A(0.6) H34B(0.6) C34B(0.4) H34C(0.4) H34D(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27A(H27A,
 H27B), C27B(H27C,H27D), C28A(H28A,H28B), C28B(H28C,H28D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), C33(H33C,H33D),
 C34A(H34A,H34B), C34B(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C11(H11), C17(H17), C20(H20)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.500000 0.500000 0.500000 0.0287(2) Uani 1 2 d S T P . .
O1 O 0.6829(9) 0.5949(3) 0.5097(5) 0.0369(17) Uani 1 1 d . . . . .
O2 O 0.4272(9) 0.6038(3) 0.4640(5) 0.0397(18) Uani 1 1 d . . . . .
O3 O 0.3450(10) 0.5018(3) 0.3515(4) 0.0400(19) Uani 1 1 d . . . . .
O4A O 0.274(4) 0.5247(19) 0.5719(17) 0.049(7) Uani 0.5 1 d . U . A 1
O4B O 0.307(3) 0.5225(17) 0.5956(18) 0.038(5) Uani 0.5 1 d . U . A 2
N1 N 0.6443(10) 0.7167(4) 0.5436(5) 0.0303(19) Uani 1 1 d . . . . .
N2 N 0.5134(10) 0.7177(4) 0.4192(5) 0.0309(19) Uani 1 1 d . . . . .
C1 C 0.5634(12) 0.6226(4) 0.4853(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.5772(11) 0.6845(5) 0.4823(6) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.6234(12) 0.7719(4) 0.5195(7) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.659172 0.803492 0.551689 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5424(12) 0.7711(4) 0.4416(7) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.510896 0.802512 0.407978 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4385(11) 0.6991(4) 0.3379(5) 0.0251(18) Uani 1 1 d . U . . .
C6 C 0.2759(12) 0.7035(5) 0.3138(6) 0.030(2) Uani 1 1 d . U . . .
C7 C 0.1819(13) 0.7213(6) 0.3762(7) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.203478 0.696714 0.424374 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.070478 0.719638 0.351664 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.210119 0.759188 0.393719 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.2140(14) 0.6891(5) 0.2328(6) 0.037(2) Uani 1 1 d . U . . .
H8 H 0.104262 0.692440 0.214608 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3020(16) 0.6701(5) 0.1768(7) 0.042(2) Uani 1 1 d . U . . .
C10 C 0.229(2) 0.6563(6) 0.0887(7) 0.057(4) Uani 1 1 d . . . . .
H10A H 0.289440 0.673584 0.050975 0.085 Uiso 1 1 calc GR . . . .
H10B H 0.121340 0.670199 0.076747 0.085 Uiso 1 1 calc DGR . . . .
H10C H 0.228395 0.616215 0.081167 0.085 Uiso 1 1 calc GR . . . .
C11 C 0.4647(15) 0.6658(4) 0.2041(6) 0.037(2) Uani 1 1 d . U . . .
H11 H 0.527329 0.652378 0.166862 0.044 Uiso 1 1 calc R . . . .
C12 C 0.5377(13) 0.6809(4) 0.2852(6) 0.032(2) Uani 1 1 d . U . . .
C13 C 0.7107(13) 0.6776(5) 0.3113(8) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.752262 0.714231 0.328233 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.756897 0.664386 0.264898 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.736778 0.651933 0.357926 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.7124(10) 0.7005(4) 0.6285(6) 0.0223(18) Uani 1 1 d . . . . .
C15 C 0.6111(12) 0.6895(4) 0.6800(6) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.4360(12) 0.6910(5) 0.6536(6) 0.031(2) Uani 1 1 d . . . . .
H16A H 0.404547 0.726383 0.626836 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.387111 0.686654 0.702327 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.402305 0.660868 0.614569 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.6790(11) 0.6753(4) 0.7622(6) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.612911 0.666137 0.800120 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8375(12) 0.6744(5) 0.7885(6) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.9053(12) 0.6602(5) 0.8785(6) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.911274 0.693704 0.912366 0.051 Uiso 1 1 calc GR . . . .
H19B H 1.010225 0.644655 0.882225 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.837772 0.633135 0.898831 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.9343(11) 0.6854(5) 0.7336(6) 0.031(2) Uani 1 1 d . . . . .
H20 H 1.044298 0.684163 0.752342 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8753(11) 0.6985(4) 0.6504(6) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.9789(13) 0.7085(6) 0.5882(7) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.957300 0.680702 0.544244 0.070 Uiso 1 1 calc GR . . . .
H22B H 1.088672 0.705968 0.615701 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.958167 0.745349 0.564124 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.3308(14) 0.4492(5) 0.3057(7) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.261336 0.423362 0.328384 0.042 Uiso 1 1 calc R . . . .
H23B H 0.434498 0.431639 0.309139 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2619(16) 0.4643(5) 0.2176(7) 0.045(3) Uani 1 1 d . . . . .
H24A H 0.146792 0.459988 0.206757 0.055 Uiso 1 1 calc R . . . .
H24B H 0.305809 0.440881 0.178266 0.055 Uiso 1 1 calc R . . . .
C25 C 0.3074(17) 0.5251(5) 0.2094(7) 0.046(3) Uani 1 1 d . . . . .
H25A H 0.234088 0.544034 0.164887 0.056 Uiso 1 1 calc R . . . .
H25B H 0.415265 0.528653 0.198911 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2939(18) 0.5474(5) 0.2958(7) 0.046(3) Uani 1 1 d . . . . .
H26A H 0.361804 0.580010 0.310343 0.055 Uiso 1 1 calc R . . . .
H26B H 0.184611 0.557719 0.297692 0.055 Uiso 1 1 calc R . . . .
C27A C 0.246(4) 0.495(2) 0.644(2) 0.054(8) Uani 0.5 1 d . U . A 1
H27A H 0.326577 0.504235 0.693331 0.065 Uiso 0.5 1 calc R . . A 1
H27B H 0.246608 0.454688 0.634833 0.065 Uiso 0.5 1 calc R . . A 1
C27B C 0.291(4) 0.4875(19) 0.663(3) 0.054(8) Uani 0.5 1 d . U . A 2
H27C H 0.340132 0.504145 0.716346 0.064 Uiso 0.5 1 calc R . . A 2
H27D H 0.338988 0.450975 0.657322 0.064 Uiso 0.5 1 calc R . . A 2
C28A C 0.085(4) 0.5153(18) 0.654(2) 0.054(7) Uani 0.5 1 d . U . A 1
H28A H 0.002560 0.489352 0.627644 0.065 Uiso 0.5 1 calc R . . A 1
H28B H 0.078802 0.518519 0.713678 0.065 Uiso 0.5 1 calc R . . A 1
C28B C 0.113(4) 0.4823(19) 0.656(3) 0.080(11) Uani 0.5 1 d . U . A 2
H28C H 0.069932 0.453029 0.616571 0.096 Uiso 0.5 1 calc R . . A 2
H28D H 0.086301 0.474017 0.710862 0.096 Uiso 0.5 1 calc R . . A 2
C29A C 0.064(3) 0.5715(16) 0.6123(16) 0.052(7) Uani 0.5 1 d . U . A 1
H29A H 0.109044 0.601090 0.651007 0.063 Uiso 0.5 1 calc R . . A 1
H29B H -0.048307 0.579592 0.591890 0.063 Uiso 0.5 1 calc R . . A 1
C29B C 0.054(3) 0.5372(19) 0.626(2) 0.059(8) Uani 0.5 1 d . U . A 2
H29C H -0.053782 0.534740 0.594121 0.071 Uiso 0.5 1 calc R . . A 2
H29D H 0.056027 0.563221 0.672804 0.071 Uiso 0.5 1 calc R . . A 2
C30A C 0.153(4) 0.5667(15) 0.5388(17) 0.048(7) Uani 0.5 1 d . U . A 1
H30A H 0.083863 0.553662 0.487723 0.058 Uiso 0.5 1 calc R . . A 1
H30B H 0.201267 0.602232 0.527665 0.058 Uiso 0.5 1 calc R . . A 1
C30B C 0.161(3) 0.5538(15) 0.575(2) 0.053(7) Uani 0.5 1 d . U . A 2
H30C H 0.183928 0.593669 0.582311 0.064 Uiso 0.5 1 calc R . . A 2
H30D H 0.113888 0.547466 0.515866 0.064 Uiso 0.5 1 calc R . . A 2
I I 0.32424(8) 0.60065(3) 0.84539(4) 0.0365(2) Uani 1 1 d . . . . .
O6 O -0.2637(12) 0.6093(4) 0.1030(6) 0.058(3) Uani 1 1 d . U . . .
C31A C -0.143(2) 0.5736(9) 0.1455(12) 0.038(4) Uani 0.6 1 d . U . B 1
H31A H -0.181010 0.551991 0.188896 0.045 Uiso 0.6 1 calc R . . B 1
H31B H -0.050163 0.595134 0.171579 0.045 Uiso 0.6 1 calc R . . B 1
C31B C -0.132(4) 0.5964(15) 0.109(3) 0.059(9) Uani 0.4 1 d . U . B 2
H31C H -0.080192 0.599829 0.167772 0.070 Uiso 0.4 1 calc R . . B 2
H31D H -0.080174 0.622833 0.076762 0.070 Uiso 0.4 1 calc DR . . B 2
C32 C -0.1035(16) 0.5357(7) 0.0784(10) 0.059(4) Uani 1 1 d . . . . .
H32A H -0.068348 0.499068 0.101225 0.071 Uiso 0.6 1 calc R . . B 1
H32B H -0.021140 0.551993 0.051707 0.071 Uiso 0.6 1 calc R . . B 1
H32C H -0.012022 0.533336 0.050728 0.071 Uiso 0.4 1 calc R . . B 2
H32D H -0.094066 0.508135 0.123497 0.071 Uiso 0.4 1 calc R . . B 2
C33 C -0.2602(17) 0.5315(6) 0.0170(7) 0.052(3) Uani 1 1 d . . . . .
H33A H -0.245642 0.537126 -0.040707 0.063 Uiso 0.6 1 calc R . . B 1
H33B H -0.310678 0.495313 0.021322 0.063 Uiso 0.6 1 calc R . . B 1
H33C H -0.290249 0.492637 0.004250 0.063 Uiso 0.4 1 calc R . . B 2
H33D H -0.256786 0.551533 -0.035105 0.063 Uiso 0.4 1 calc R . . B 2
C34A C -0.346(3) 0.5738(12) 0.0425(14) 0.046(5) Uani 0.6 1 d . U . B 1
H34A H -0.434276 0.557427 0.064510 0.055 Uiso 0.6 1 calc R . . B 1
H34B H -0.391552 0.596120 -0.006601 0.055 Uiso 0.6 1 calc R . . B 1
C34B C -0.376(4) 0.5611(16) 0.070(2) 0.039(6) Uani 0.4 1 d . U . B 2
H34C H -0.474315 0.574205 0.034304 0.046 Uiso 0.4 1 calc R . . B 2
H34D H -0.400792 0.537372 0.114587 0.046 Uiso 0.4 1 calc R . . B 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
Eu O1 2.786(8) 3_666 ?
Eu O1 2.786(8) . ?
Eu O2 2.635(8) 3_666 ?
Eu O2 2.635(8) . ?
Eu O3 2.559(8) 3_666 ?
Eu O3 2.559(8) . ?
Eu O4A 2.55(3) . ?
Eu O4A 2.55(3) 3_666 ?
Eu O4B 2.57(3) . ?
Eu O4B 2.57(3) 3_666 ?
Eu C1 3.040(11) 3_666 ?
Eu C1 3.040(11) . ?
O1 C1 1.239(13) . ?
O2 C1 1.258(13) . ?
O3 C23 1.475(13) . ?
O3 C26 1.450(14) . ?
O4A C27A 1.44(4) . ?
O4A C30A 1.49(4) . ?
O4B C27B 1.42(4) . ?
O4B C30B 1.46(3) . ?
N1 C2 1.322(13) . ?
N1 C3 1.398(14) . ?
N1 C14 1.464(12) . ?
N2 C2 1.348(13) . ?
N2 C4 1.357(14) . ?
N2 C5 1.446(12) . ?
C1 C2 1.506(15) . ?
C3 C4 1.341(15) . ?
C5 C6 1.401(13) . ?
C5 C12 1.404(13) . ?
C6 C7 1.491(15) . ?
C6 C8 1.385(13) . ?
C8 C9 1.382(17) . ?
C9 C10 1.507(16) . ?
C9 C11 1.408(18) . ?
C11 C12 1.413(14) . ?
C12 C13 1.489(16) . ?
C14 C15 1.359(14) . ?
C14 C21 1.397(13) . ?
C15 C16 1.506(14) . ?
C15 C17 1.412(14) . ?
C17 C18 1.368(14) . ?
C18 C19 1.526(14) . ?
C18 C20 1.372(13) . ?
C20 C21 1.404(14) . ?
C21 C22 1.505(13) . ?
C23 C24 1.507(16) . ?
C24 C25 1.537(18) . ?
C25 C26 1.544(16) . ?
C27A C28A 1.53(5) . ?
C27B C28B 1.54(4) . ?
C28A C29A 1.52(5) . ?
C28B C29B 1.48(5) . ?
C29A C30A 1.56(3) . ?
C29B C30B 1.43(4) . ?
O6 C31A 1.44(2) . ?
O6 C31B 1.18(4) . ?
O6 C34A 1.41(2) . ?
O6 C34B 1.56(4) . ?
C31A C32 1.52(2) . ?
C31B C32 1.59(4) . ?
C32 C33 1.541(19) . ?
C33 C34A 1.38(3) . ?
C33 C34B 1.62(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu O1 180.0 . 3_666 ?
O1 Eu C1 155.9(3) . 3_666 ?
O1 Eu C1 24.1(2) 3_666 3_666 ?
O1 Eu C1 24.1(2) . . ?
O1 Eu C1 155.9(3) 3_666 . ?
O2 Eu O1 48.3(2) 3_666 3_666 ?
O2 Eu O1 131.7(2) . 3_666 ?
O2 Eu O1 48.3(2) . . ?
O2 Eu O1 131.7(2) 3_666 . ?
O2 Eu O2 180.0(3) 3_666 . ?
O2 Eu C1 24.3(3) 3_666 3_666 ?
O2 Eu C1 24.3(3) . . ?
O2 Eu C1 155.7(3) . 3_666 ?
O2 Eu C1 155.7(3) 3_666 . ?
O3 Eu O1 103.6(2) . . ?
O3 Eu O1 76.4(2) . 3_666 ?
O3 Eu O1 103.5(2) 3_666 3_666 ?
O3 Eu O1 76.4(2) 3_666 . ?
O3 Eu O2 73.0(3) . . ?
O3 Eu O2 107.0(3) 3_666 . ?
O3 Eu O2 107.0(3) . 3_666 ?
O3 Eu O2 73.0(3) 3_666 3_666 ?
O3 Eu O3 180.0 . 3_666 ?
O3 Eu O4B 73.1(6) 3_666 . ?
O3 Eu O4B 73.1(6) . 3_666 ?
O3 Eu O4B 106.9(6) . . ?
O3 Eu O4B 106.9(6) 3_666 3_666 ?
O3 Eu C1 91.2(3) . 3_666 ?
O3 Eu C1 91.2(3) 3_666 . ?
O3 Eu C1 88.8(3) 3_666 3_666 ?
O3 Eu C1 88.8(3) . . ?
O4A Eu O1 105.2(10) . . ?
O4A Eu O1 74.8(10) . 3_666 ?
O4A Eu O1 105.2(10) 3_666 3_666 ?
O4A Eu O1 74.8(10) 3_666 . ?
O4A Eu O2 72.9(10) 3_666 3_666 ?
O4A Eu O2 72.9(10) . . ?
O4A Eu O2 107.1(10) 3_666 . ?
O4A Eu O2 107.1(10) . 3_666 ?
O4A Eu O3 83.0(7) 3_666 . ?
O4A Eu O3 83.0(7) . 3_666 ?
O4A Eu O3 97.0(7) . . ?
O4A Eu O3 97.0(7) 3_666 3_666 ?
O4A Eu O4A 180.0 . 3_666 ?
O4A Eu O4B 170.1(9) . 3_666 ?
O4A Eu O4B 9.9(9) 3_666 3_666 ?
O4A Eu C1 88.5(10) . . ?
O4A Eu C1 88.5(10) 3_666 3_666 ?
O4A Eu C1 91.5(10) 3_666 . ?
O4A Eu C1 91.5(10) . 3_666 ?
O4B Eu O1 77.1(9) 3_666 . ?
O4B Eu O1 102.9(9) . . ?
O4B Eu O2 77.1(9) . . ?
O4B Eu O2 102.9(9) 3_666 . ?
O4B Eu O4B 180.0 3_666 . ?
O4B Eu C1 89.5(9) 3_666 3_666 ?
O4B Eu C1 90.5(9) 3_666 . ?
O4B Eu C1 90.5(9) . 3_666 ?
O4B Eu C1 89.5(9) . . ?
C1 Eu C1 180.0 . 3_666 ?
C1 O1 Eu 89.5(6) . . ?
C1 O2 Eu 96.2(6) . . ?
C23 O3 Eu 116.8(6) . . ?
C26 O3 Eu 131.3(7) . . ?
C26 O3 C23 110.5(8) . . ?
C27A O4A Eu 121(2) . . ?
C27A O4A C30A 115(3) . . ?
C30A O4A Eu 122.9(19) . . ?
C27B O4B Eu 121(2) . . ?
C27B O4B C30B 107(3) . . ?
C30B O4B Eu 127(2) . . ?
C2 N1 C3 109.5(9) . . ?
C2 N1 C14 127.7(9) . . ?
C3 N1 C14 122.3(9) . . ?
C2 N2 C4 109.4(9) . . ?
C2 N2 C5 125.1(9) . . ?
C4 N2 C5 125.3(9) . . ?
O1 C1 Eu 66.4(6) . . ?
O1 C1 O2 125.9(10) . . ?
O1 C1 C2 118.8(9) . . ?
O2 C1 Eu 59.5(6) . . ?
O2 C1 C2 115.3(9) . . ?
C2 C1 Eu 173.1(7) . . ?
N1 C2 N2 107.1(10) . . ?
N1 C2 C1 126.1(9) . . ?
N2 C2 C1 126.6(9) . . ?
C4 C3 N1 106.0(9) . . ?
C3 C4 N2 108.0(9) . . ?
C6 C5 N2 119.7(9) . . ?
C6 C5 C12 123.7(9) . . ?
C12 C5 N2 116.4(9) . . ?
C5 C6 C7 118.9(9) . . ?
C8 C6 C5 116.3(10) . . ?
C8 C6 C7 124.7(10) . . ?
C9 C8 C6 124.0(11) . . ?
C8 C9 C10 121.8(13) . . ?
C8 C9 C11 117.6(10) . . ?
C11 C9 C10 120.6(12) . . ?
C9 C11 C12 122.0(10) . . ?
C5 C12 C11 116.3(10) . . ?
C5 C12 C13 123.0(9) . . ?
C11 C12 C13 120.7(10) . . ?
C15 C14 N1 116.9(8) . . ?
C15 C14 C21 125.3(9) . . ?
C21 C14 N1 117.8(8) . . ?
C14 C15 C16 123.8(9) . . ?
C14 C15 C17 116.1(9) . . ?
C17 C15 C16 120.1(9) . . ?
C18 C17 C15 121.5(9) . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 C20 119.8(9) . . ?
C20 C18 C19 120.6(9) . . ?
C18 C20 C21 121.8(9) . . ?
C14 C21 C20 115.4(8) . . ?
C14 C21 C22 121.8(9) . . ?
C20 C21 C22 122.8(9) . . ?
O3 C23 C24 105.1(9) . . ?
C23 C24 C25 104.8(9) . . ?
C24 C25 C26 100.9(9) . . ?
O3 C26 C25 104.3(9) . . ?
O4A C27A C28A 103(3) . . ?
O4B C27B C28B 104(3) . . ?
C29A C28A C27A 106(3) . . ?
C29B C28B C27B 104(3) . . ?
C28A C29A C30A 104(2) . . ?
C30B C29B C28B 103(3) . . ?
O4A C30A C29A 101(2) . . ?
C29B C30B O4B 110(3) . . ?
C31B O6 C34B 112(2) . . ?
C34A O6 C31A 101.9(16) . . ?
O6 C31A C32 104.7(14) . . ?
O6 C31B C32 115(2) . . ?
C31A C32 C33 102.8(12) . . ?
C33 C32 C31B 95.6(16) . . ?
C32 C33 C34B 100.7(15) . . ?
C34A C33 C32 102.5(14) . . ?
C33 C34A O6 115.7(19) . . ?
O6 C34B C33 96(2) . . ?

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

data_txs202
_database_code_depnum_ccdc_archive 'CCDC 1872491'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H48 I2 N2 O3 Yb, C4 H8 O'
_chemical_formula_sum            'C37 H56 I2 N2 O4 Yb'
_chemical_formula_weight         1019.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.494(4)
_cell_length_b                   19.122(4)
_cell_length_c                   22.718(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8034(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27986
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      1.77
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.228
_exptl_absorpt_coefficient_mu    3.90
_exptl_absorpt_correction_T_max  0.3112
_exptl_absorpt_correction_T_min  0.2069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.434
_exptl_crystal_size_min          0.379
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.205
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
 113 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7964
_reflns_number_total             10812
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         10812
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37A-C36A \\sim C36A-C35A \\sim C35A-C34A
 with sigma of 0.02
 O4A-C37A \\sim O4A-C34A
 with sigma of 0.02
 O4A-C36A \\sim O4A-C35A
 with sigma of 0.04
 C36A-C34A \\sim C37A-C35A
 with sigma of 0.04
 C37B-C36B \\sim C36B-C35B \\sim C35B-C34B
 with sigma of 0.02
 O4B-C37B \\sim O4B-C34B
 with sigma of 0.02
 O4B-C36B \\sim O4B-C35B
 with sigma of 0.04
 C36B-C34B \\sim C37B-C35B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4A \\sim C34A \\sim C35A \\sim C36A \\sim C37A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O4B \\sim C34B \\sim C35B \\sim C36B \\sim C37B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O4A, C34A, C35A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4B, C34B, C35B, C36B, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O4B(0.5) C34B(0.5) H34A(0.5) H34B(0.5) C35B(0.5) H35A(0.5)
 H35B(0.5) C36B(0.5) H36A(0.5) H36B(0.5) C37B(0.5) H37A(0.5) H37B(0.5) O4A(0.5)
 C34A(0.5) H34C(0.5) H34D(0.5) C35A(0.5) H35C(0.5) H35D(0.5) C36A(0.5)
 H36C(0.5) H36D(0.5) C37A(0.5) H37C(0.5) H37D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34B(H34A,H34B), C35B(H35A,
 H35B), C36B(H36A,H36B), C37B(H37A,H37B), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D), C37A(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C10(H10), C16(H16), C19(H19)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.36341(2) 0.27481(2) 0.63842(2) 0.01854(4) Uani 1 1 d . . . . .
I1 I 0.46516(2) 0.34020(2) 0.73234(2) 0.03411(7) Uani 1 1 d . . . . .
I2 I 0.25857(2) 0.20505(2) 0.54864(2) 0.03046(6) Uani 1 1 d . . . . .
O1 O 0.27389(13) 0.26313(12) 0.71731(11) 0.0269(5) Uani 1 1 d . . . . .
O2 O 0.38693(15) 0.15646(11) 0.67967(11) 0.0310(6) Uani 1 1 d . . . . .
O3 O 0.47188(13) 0.23991(13) 0.58386(11) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.29323(15) 0.45147(13) 0.61238(13) 0.0218(6) Uani 1 1 d . . . . .
N2 N 0.35469(15) 0.42410(14) 0.53687(13) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.33456(17) 0.39812(15) 0.59060(14) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.2880(2) 0.50764(18) 0.57325(17) 0.0340(9) Uani 1 1 d . . . . .
H2 H 0.261700 0.549795 0.578889 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3273(2) 0.49003(18) 0.52649(17) 0.0326(9) Uani 1 1 d . . . . .
H3 H 0.335079 0.517702 0.492342 0.039 Uiso 1 1 calc R . . . .
C4 C 0.40250(17) 0.39063(15) 0.49550(14) 0.0200(7) Uani 1 1 d . . . . .
C5 C 0.37313(19) 0.35980(18) 0.44534(15) 0.0248(7) Uani 1 1 d . . . . .
C6 C 0.2931(2) 0.3573(2) 0.43507(17) 0.0350(9) Uani 1 1 d . . . . .
H6A H 0.269156 0.337976 0.469946 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.282875 0.327512 0.400952 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.275091 0.404616 0.427604 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.4215(2) 0.33059(17) 0.40465(16) 0.0286(8) Uani 1 1 d . . . . .
H7 H 0.402927 0.308397 0.370436 0.034 Uiso 1 1 calc R . . . .
C8 C 0.4957(2) 0.33318(17) 0.41294(16) 0.0279(8) Uani 1 1 d . . . . .
C9 C 0.5462(2) 0.3009(2) 0.36842(18) 0.0404(10) Uani 1 1 d . . . . .
H9A H 0.561949 0.336757 0.340367 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.521057 0.263458 0.347278 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.588514 0.281547 0.388691 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.52233(19) 0.36520(17) 0.46327(15) 0.0252(7) Uani 1 1 d . . . . .
H10 H 0.573180 0.367526 0.468842 0.030 Uiso 1 1 calc R . . . .
C11 C 0.47759(18) 0.39384(16) 0.50559(14) 0.0211(7) Uani 1 1 d . . . . .
C12 C 0.5072(2) 0.42817(19) 0.55950(15) 0.0291(8) Uani 1 1 d . . . . .
H12A H 0.489537 0.403676 0.594545 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.491463 0.477071 0.560728 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.560188 0.426277 0.558591 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.25835(18) 0.45323(16) 0.66884(15) 0.0211(7) Uani 1 1 d . . . . .
C14 C 0.19039(18) 0.42165(15) 0.67450(15) 0.0216(7) Uani 1 1 d . . . . .
C15 C 0.1544(2) 0.38475(19) 0.62401(17) 0.0311(8) Uani 1 1 d . . . . .
H15A H 0.107687 0.366102 0.636894 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.185278 0.346255 0.610557 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.146892 0.417809 0.591621 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.15608(19) 0.42782(17) 0.72918(16) 0.0251(7) Uani 1 1 d . . . . .
H16 H 0.110253 0.406337 0.734630 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1868(2) 0.46430(17) 0.77568(16) 0.0271(8) Uani 1 1 d . . . . .
C18 C 0.1485(3) 0.4690(2) 0.83384(18) 0.0440(11) Uani 1 1 d . . . . .
H18A H 0.174531 0.440975 0.863126 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.099128 0.451135 0.829638 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.146956 0.517869 0.846708 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.2535(2) 0.49554(18) 0.76707(16) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.274498 0.521594 0.798316 0.033 Uiso 1 1 calc R . . . .
C20 C 0.29079(19) 0.48997(16) 0.71407(16) 0.0246(7) Uani 1 1 d . . . . .
C21 C 0.3637(2) 0.5241(2) 0.70676(19) 0.0373(9) Uani 1 1 d . . . . .
H21A H 0.361824 0.557492 0.674078 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.400144 0.488221 0.698362 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.376636 0.548747 0.743092 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.2745(2) 0.29519(18) 0.77502(16) 0.0267(7) Uani 1 1 d . . . . .
H22A H 0.275902 0.346768 0.771450 0.032 Uiso 1 1 calc R . . . .
H22B H 0.317426 0.279720 0.797554 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2062(2) 0.27241(18) 0.80558(17) 0.0340(9) Uani 1 1 d . . . . .
H23A H 0.165834 0.305021 0.797412 0.041 Uiso 1 1 calc R . . . .
H23B H 0.213330 0.268868 0.848668 0.041 Uiso 1 1 calc R . . . .
C24 C 0.1925(3) 0.2010(2) 0.77831(19) 0.0470(11) Uani 1 1 d . . . . .
H24A H 0.220551 0.164238 0.798768 0.056 Uiso 1 1 calc R . . . .
H24B H 0.140528 0.188868 0.779663 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2175(2) 0.2098(2) 0.71691(18) 0.0432(11) Uani 1 1 d . . . . .
H25A H 0.236968 0.165156 0.701614 0.052 Uiso 1 1 calc R . . . .
H25B H 0.176904 0.224684 0.691441 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4014(2) 0.1427(2) 0.74075(18) 0.0420(10) Uani 1 1 d . . . . .
H26A H 0.360697 0.117268 0.759241 0.050 Uiso 1 1 calc R . . . .
H26B H 0.409913 0.186709 0.762603 0.050 Uiso 1 1 calc R . . . .
C27 C 0.4688(3) 0.0981(3) 0.7397(3) 0.0631(15) Uani 1 1 d . . . . .
H27A H 0.512612 0.127552 0.743110 0.076 Uiso 1 1 calc R . . . .
H27B H 0.468358 0.064002 0.772458 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4674(3) 0.0610(2) 0.6813(3) 0.0628(16) Uani 1 1 d . . . . .
H28A H 0.463238 0.009782 0.686734 0.075 Uiso 1 1 calc R . . . .
H28B H 0.511509 0.071283 0.658244 0.075 Uiso 1 1 calc R . . . .
C29 C 0.3988(3) 0.0912(2) 0.6505(2) 0.0491(12) Uani 1 1 d . . . . .
H29A H 0.407488 0.098256 0.607890 0.059 Uiso 1 1 calc R . . . .
H29B H 0.356886 0.059545 0.655592 0.059 Uiso 1 1 calc R . . . .
C30 C 0.5442(2) 0.2379(3) 0.6061(2) 0.0493(12) Uani 1 1 d . . . . .
H30A H 0.544154 0.220805 0.647284 0.059 Uiso 1 1 calc R . . . .
H30B H 0.565512 0.285357 0.605546 0.059 Uiso 1 1 calc R . . . .
C31 C 0.5863(3) 0.1912(4) 0.5693(3) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.590844 0.144728 0.588114 0.104 Uiso 1 1 calc R . . . .
H31B H 0.635313 0.210436 0.562808 0.104 Uiso 1 1 calc R . . . .
C32 C 0.5473(3) 0.1852(3) 0.5130(2) 0.0567(13) Uani 1 1 d . . . . .
H32A H 0.549413 0.136662 0.497917 0.068 Uiso 1 1 calc R . . . .
H32B H 0.568553 0.216896 0.483119 0.068 Uiso 1 1 calc R . . . .
C33 C 0.4704(2) 0.20594(19) 0.52660(17) 0.0322(8) Uani 1 1 d . . . . .
H33A H 0.451799 0.238442 0.496248 0.039 Uiso 1 1 calc R . . . .
H33B H 0.438830 0.164145 0.527707 0.039 Uiso 1 1 calc R . . . .
O4B O 0.3616(7) -0.0032(9) 0.4491(10) 0.175(7) Uani 0.5 1 d D U P A 2
C34B C 0.4293(12) 0.0256(13) 0.4521(13) 0.144(9) Uani 0.5 1 d D U P A 2
H34A H 0.466938 -0.010738 0.447076 0.172 Uiso 0.5 1 calc R . P A 2
H34B H 0.436751 0.049353 0.490281 0.172 Uiso 0.5 1 calc R . P A 2
C35B C 0.4313(12) 0.0768(10) 0.4025(12) 0.116(8) Uani 0.5 1 d D U P A 2
H35A H 0.465169 0.115724 0.410678 0.139 Uiso 0.5 1 calc R . P A 2
H35B H 0.444895 0.054063 0.364945 0.139 Uiso 0.5 1 calc R . P A 2
C36B C 0.3575(10) 0.1004(9) 0.4016(6) 0.081(5) Uani 0.5 1 d D U P A 2
H36A H 0.342353 0.112548 0.361117 0.098 Uiso 0.5 1 calc R . P A 2
H36B H 0.351233 0.141903 0.427182 0.098 Uiso 0.5 1 calc R . P A 2
C37B C 0.3157(10) 0.0409(10) 0.4241(10) 0.120(7) Uani 0.5 1 d D U P A 2
H37A H 0.279656 0.057153 0.453257 0.144 Uiso 0.5 1 calc R . P A 2
H37B H 0.289774 0.017559 0.391428 0.144 Uiso 0.5 1 calc R . P A 2
O4A O 0.4539(7) 0.0501(7) 0.4452(5) 0.095(4) Uani 0.5 1 d D U P B 1
C34A C 0.4321(11) 0.1004(8) 0.4016(8) 0.075(4) Uani 0.5 1 d D U P B 1
H34C H 0.464976 0.098063 0.367244 0.090 Uiso 0.5 1 calc R . P B 1
H34D H 0.434535 0.148151 0.418237 0.090 Uiso 0.5 1 calc R . P B 1
C35A C 0.3543(11) 0.0840(10) 0.3822(8) 0.120(8) Uani 0.5 1 d D U P B 1
H35C H 0.350350 0.081902 0.338781 0.144 Uiso 0.5 1 calc R . P B 1
H35D H 0.319893 0.119274 0.397440 0.144 Uiso 0.5 1 calc R . P B 1
C36A C 0.3407(12) 0.0117(10) 0.4102(9) 0.141(8) Uani 0.5 1 d D U P B 1
H36C H 0.361773 -0.026995 0.386833 0.169 Uiso 0.5 1 calc R . P B 1
H36D H 0.288881 0.002726 0.417843 0.169 Uiso 0.5 1 calc R . P B 1
C37A C 0.3867(10) 0.0280(9) 0.4706(6) 0.077(4) Uani 0.5 1 d D U P B 1
H37C H 0.364023 0.065604 0.494286 0.092 Uiso 0.5 1 calc R . P B 1
H37D H 0.392610 -0.014342 0.495185 0.092 Uiso 0.5 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb I1 3.1076(5) . ?
Yb I2 3.1143(5) . ?
Yb O1 2.450(2) . ?
Yb O2 2.488(2) . ?
Yb O3 2.451(2) . ?
Yb C1 2.650(3) . ?
O1 C22 1.447(4) . ?
O1 C25 1.457(4) . ?
O2 C26 1.437(4) . ?
O2 C29 1.431(4) . ?
O3 C30 1.430(4) . ?
O3 C33 1.454(4) . ?
N1 C1 1.367(4) . ?
N1 C2 1.397(4) . ?
N1 C13 1.436(4) . ?
N2 C1 1.369(4) . ?
N2 C3 1.379(4) . ?
N2 C4 1.440(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.331(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C11 1.409(4) . ?
C5 C6 1.498(5) . ?
C5 C7 1.403(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.386(5) . ?
C8 C9 1.509(5) . ?
C8 C10 1.387(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 C12 1.494(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(4) . ?
C13 C20 1.382(5) . ?
C14 C15 1.502(5) . ?
C14 C16 1.400(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 C18 1.502(5) . ?
C17 C19 1.384(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 C21 1.508(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.506(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.479(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.510(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.559(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.451(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.472(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.509(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O4B C34B 1.368(18) . ?
O4B C37B 1.325(17) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C34B C35B 1.494(19) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C35B C36B 1.44(2) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C36B C37B 1.467(18) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
O4A C34A 1.438(14) . ?
O4A C37A 1.434(16) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.537(19) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.541(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.645(19) . ?
C37A H37C 0.9900 . ?
C37A H37D 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
I1 Yb I2 177.456(8) . . ?
O1 Yb I1 86.77(6) . . ?
O1 Yb I2 91.11(6) . . ?
O1 Yb O2 76.09(8) . . ?
O1 Yb O3 153.93(8) . . ?
O1 Yb C1 104.18(9) . . ?
O2 Yb I1 90.08(6) . . ?
O2 Yb I2 88.05(6) . . ?
O2 Yb C1 177.32(9) . . ?
O3 Yb I1 87.77(6) . . ?
O3 Yb I2 93.54(6) . . ?
O3 Yb O2 78.44(9) . . ?
O3 Yb C1 101.52(9) . . ?
C1 Yb I1 92.60(7) . . ?
C1 Yb I2 89.28(7) . . ?
C22 O1 Yb 128.2(2) . . ?
C22 O1 C25 107.9(3) . . ?
C25 O1 Yb 122.8(2) . . ?
C26 O2 Yb 124.3(2) . . ?
C29 O2 Yb 130.2(2) . . ?
C29 O2 C26 105.0(3) . . ?
C30 O3 Yb 126.4(2) . . ?
C30 O3 C33 108.8(3) . . ?
C33 O3 Yb 124.0(2) . . ?
C1 N1 C2 112.5(3) . . ?
C1 N1 C13 126.3(3) . . ?
C2 N1 C13 121.3(3) . . ?
C1 N2 C3 112.6(3) . . ?
C1 N2 C4 126.0(3) . . ?
C3 N2 C4 121.3(3) . . ?
N1 C1 Yb 128.9(2) . . ?
N1 C1 N2 101.8(2) . . ?
N2 C1 Yb 129.3(2) . . ?
N1 C2 H2 127.0 . . ?
C3 C2 N1 106.0(3) . . ?
C3 C2 H2 127.0 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N2 118.8(3) . . ?
C5 C4 C11 122.4(3) . . ?
C11 C4 N2 118.6(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 C7 117.3(3) . . ?
C7 C5 C6 121.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.1 . . ?
C8 C7 C5 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 C10 118.6(3) . . ?
C10 C8 C9 120.9(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 118.8 . . ?
C11 C10 C8 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C4 C11 C12 121.0(3) . . ?
C10 C11 C4 117.4(3) . . ?
C10 C11 C12 121.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 118.4(3) . . ?
C20 C13 N1 118.8(3) . . ?
C20 C13 C14 122.7(3) . . ?
C13 C14 C15 122.0(3) . . ?
C16 C14 C13 116.9(3) . . ?
C16 C14 C15 121.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 118.9 . . ?
C17 C16 C14 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 120.4(3) . . ?
C19 C17 C16 118.3(3) . . ?
C19 C17 C18 121.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19 119.0 . . ?
C17 C19 C20 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C13 C20 C19 117.9(3) . . ?
C13 C20 C21 121.8(3) . . ?
C19 C20 C21 120.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 H22A 110.4 . . ?
O1 C22 H22B 110.4 . . ?
O1 C22 C23 106.8(3) . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C22 C23 C24 102.2(3) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 C23 103.3(3) . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
O1 C25 C24 107.3(3) . . ?
O1 C25 H25A 110.3 . . ?
O1 C25 H25B 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
O2 C26 H26A 111.0 . . ?
O2 C26 H26B 111.0 . . ?
O2 C26 C27 104.0(4) . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.4(4) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C27 C28 H28A 111.0 . . ?
C27 C28 H28B 111.0 . . ?
C27 C28 C29 103.7(4) . . ?
H28A C28 H28B 109.0 . . ?
C29 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
O2 C29 C28 103.8(4) . . ?
O2 C29 H29A 111.0 . . ?
O2 C29 H29B 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
O3 C30 H30A 110.0 . . ?
O3 C30 H30B 110.0 . . ?
O3 C30 C31 108.3(4) . . ?
H30A C30 H30B 108.4 . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
C30 C31 C32 106.7(4) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31 C32 C33 105.2(4) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
O3 C33 C32 106.5(3) . . ?
O3 C33 H33A 110.4 . . ?
O3 C33 H33B 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C37B O4B C34B 110.6(17) . . ?
O4B C34B H34A 110.9 . . ?
O4B C34B H34B 110.9 . . ?
O4B C34B C35B 104.5(14) . . ?
H34A C34B H34B 108.9 . . ?
C35B C34B H34A 110.9 . . ?
C35B C34B H34B 110.9 . . ?
C34B C35B H35A 111.6 . . ?
C34B C35B H35B 111.6 . . ?
H35A C35B H35B 109.4 . . ?
C36B C35B C34B 101.1(14) . . ?
C36B C35B H35A 111.6 . . ?
C36B C35B H35B 111.6 . . ?
C35B C36B H36A 110.8 . . ?
C35B C36B H36B 110.8 . . ?
C35B C36B C37B 104.6(11) . . ?
H36A C36B H36B 108.9 . . ?
C37B C36B H36A 110.8 . . ?
C37B C36B H36B 110.8 . . ?
O4B C37B C36B 107.7(14) . . ?
O4B C37B H37A 110.2 . . ?
O4B C37B H37B 110.2 . . ?
C36B C37B H37A 110.2 . . ?
C36B C37B H37B 110.2 . . ?
H37A C37B H37B 108.5 . . ?
C37A O4A C34A 103.4(13) . . ?
O4A C34A H34C 109.9 . . ?
O4A C34A H34D 109.9 . . ?
O4A C34A C35A 108.9(11) . . ?
H34C C34A H34D 108.3 . . ?
C35A C34A H34C 109.9 . . ?
C35A C34A H34D 109.9 . . ?
C34A C35A H35C 111.3 . . ?
C34A C35A H35D 111.3 . . ?
C34A C35A C36A 102.5(11) . . ?
H35C C35A H35D 109.2 . . ?
C36A C35A H35C 111.3 . . ?
C36A C35A H35D 111.3 . . ?
C35A C36A H36C 112.7 . . ?
C35A C36A H36D 112.7 . . ?
C35A C36A C37A 95.2(11) . . ?
H36C C36A H36D 110.2 . . ?
C37A C36A H36C 112.7 . . ?
C37A C36A H36D 112.7 . . ?
O4A C37A C36A 99.6(11) . . ?
O4A C37A H37C 111.9 . . ?
O4A C37A H37D 111.9 . . ?
C36A C37A H37C 111.9 . . ?
C36A C37A H37D 111.9 . . ?
H37C C37A H37D 109.6 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_txs253
_database_code_depnum_ccdc_archive 'CCDC 1872493'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H80 N4 O8 Yb, 2(I), 2(C4 H8 O)'
_chemical_formula_sum            'C68 H96 I2 N4 O10 Yb'
_chemical_formula_weight         1556.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9440(8)
_cell_length_b                   11.7197(12)
_cell_length_c                   15.4166(12)
_cell_angle_alpha                67.716(7)
_cell_angle_beta                 75.423(6)
_cell_angle_gamma                78.241(7)
_cell_volume                     1757.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27130
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      1.89
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    2.27
_exptl_absorpt_correction_T_max  0.6348
_exptl_absorpt_correction_T_min  0.3980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13542
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.056
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 266 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6211
_reflns_number_total             6901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.634
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+3.0504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1B-C1B \\sim C1B-O2A
 with sigma of 0.005
 O2B-C1A \\sim C1A-O1A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C31A \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C31B \\sim C32B \\sim C33B \\sim C34B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O2A, C1B, O1B, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1B(0.5) O2B(0.5) C1B(0.5) H27A(0.6) H27B(0.6) H27C(0.4) H27D(0.4)
 C28A(0.6) H28A(0.6) H28B(0.6) C28B(0.4) H28C(0.4) H28D(0.4) C29A(0.6)
 H29A(0.6) H29B(0.6) C29B(0.4) H29C(0.4) H29D(0.4) H30A(0.6) H30B(0.6)
 H30C(0.4) H30D(0.4) C31A(0.6) H31A(0.6) H31B(0.6) C31B(0.4) H31C(0.4)
 H31D(0.4) C32A(0.6) H32A(0.6) H32B(0.6) C32B(0.4) H32C(0.4) H32D(0.4)
 C33A(0.6) H33A(0.6) H33B(0.6) C33B(0.4) H33C(0.4) H33D(0.4) C34A(0.6)
 H34A(0.6) H34B(0.6) C34B(0.4) H34C(0.4) H34D(0.4) O1A(0.5) C1A(0.5) O2A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C27(H27C,H27D), C28A(H28A,H28B), C28B(H28C,H28D), C29A(H29A,H29B),
 C29B(H29C,H29D), C30(H30A,H30B), C30(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D), C33A(H33A,H33B), C33B(H33C,H33D),
 C34A(H34A,H34B), C34B(H34C,H34D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C11(H11), C17(H17), C20(H20)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.500000 0.000000 0.500000 0.03638(8) Uani 1 2 d S T P . .
O1B O 0.3628(10) 0.1684(11) 0.3891(9) 0.042(2) Uani 0.5 1 d D U . A 1
O2B O 0.5087(9) 0.3005(8) 0.4159(8) 0.045(2) Uani 0.5 1 d D . . A 2
O3 O 0.2867(2) -0.0517(3) 0.5710(2) 0.0550(7) Uani 1 1 d . . . . .
O4 O 0.5365(3) -0.0702(3) 0.36571(18) 0.0447(6) Uani 1 1 d . . . . .
N1 N 0.3306(2) 0.4223(2) 0.23997(19) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.2686(2) 0.4749(2) 0.3656(2) 0.0282(6) Uani 1 1 d . . . . .
C1B C 0.398(2) 0.2612(19) 0.3875(18) 0.028(3) Uani 0.5 1 d D U . A 1
C2 C 0.3369(3) 0.3863(3) 0.3321(2) 0.0270(6) Uani 1 1 d . U . . .
C3 C 0.2575(3) 0.5377(3) 0.2134(2) 0.0328(7) Uani 1 1 d . . . . .
H3 H 0.238415 0.584589 0.151917 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2195(3) 0.5696(3) 0.2918(3) 0.0323(7) Uani 1 1 d . . . . .
H4 H 0.168116 0.643896 0.296015 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2381(3) 0.4675(3) 0.4643(2) 0.0288(7) Uani 1 1 d . . . . .
C6 C 0.2972(3) 0.5407(3) 0.4906(3) 0.0324(7) Uani 1 1 d . . . . .
C7 C 0.3925(4) 0.6233(4) 0.4191(3) 0.0436(9) Uani 1 1 d . . . . .
H7A H 0.349320 0.691034 0.372185 0.065 Uiso 1 1 calc GR . . . .
H7B H 0.457824 0.574717 0.386396 0.065 Uiso 1 1 calc GR . . . .
H7C H 0.432502 0.658076 0.452222 0.065 Uiso 1 1 calc GR . . . .
C8 C 0.2636(3) 0.5340(3) 0.5851(3) 0.0379(8) Uani 1 1 d . . . . .
H8 H 0.302516 0.582225 0.605540 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1742(3) 0.4584(3) 0.6509(3) 0.0378(8) Uani 1 1 d . . . . .
C10 C 0.1377(5) 0.4552(4) 0.7531(3) 0.0529(10) Uani 1 1 d . . . . .
H10A H 0.214594 0.436321 0.780063 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.081525 0.390870 0.790708 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.093468 0.536141 0.754647 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.1185(3) 0.3876(3) 0.6212(3) 0.0352(7) Uani 1 1 d . . . . .
H11 H 0.058221 0.335471 0.666111 0.042 Uiso 1 1 calc R . . . .
C12 C 0.1483(3) 0.3906(3) 0.5274(3) 0.0317(7) Uani 1 1 d . . . . .
C13 C 0.0842(3) 0.3142(3) 0.4965(3) 0.0389(8) Uani 1 1 d . . . . .
H13A H 0.046314 0.368089 0.441240 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.017531 0.274671 0.549153 0.058 Uiso 1 1 calc GR . . . .
H13C H 0.147154 0.250073 0.479063 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.3892(3) 0.3555(3) 0.1749(2) 0.0280(6) Uani 1 1 d . . . . .
C15 C 0.5122(3) 0.3735(3) 0.1249(2) 0.0331(7) Uani 1 1 d . . . . .
C16 C 0.5897(4) 0.4539(4) 0.1409(3) 0.0435(9) Uani 1 1 d . . . . .
H16A H 0.542079 0.536562 0.132764 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.670146 0.461405 0.094605 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.607262 0.416008 0.205849 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.5623(4) 0.3135(3) 0.0592(3) 0.0394(8) Uani 1 1 d . . . . .
H17 H 0.646755 0.323065 0.024328 0.047 Uiso 1 1 calc R . . . .
C18 C 0.4920(4) 0.2399(3) 0.0431(3) 0.0432(9) Uani 1 1 d . . . . .
C19 C 0.5483(6) 0.1795(4) -0.0317(3) 0.0642(13) Uani 1 1 d . . . . .
H19A H 0.560783 0.243840 -0.095186 0.096 Uiso 1 1 calc GR . . . .
H19B H 0.490131 0.124288 -0.029140 0.096 Uiso 1 1 calc GR . . . .
H19C H 0.630265 0.131186 -0.019154 0.096 Uiso 1 1 calc GR . . . .
C20 C 0.3712(4) 0.2228(3) 0.0964(3) 0.0388(8) Uani 1 1 d . . . . .
H20 H 0.323926 0.170368 0.086859 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3163(3) 0.2797(3) 0.1638(3) 0.0341(7) Uani 1 1 d . . . . .
C22 C 0.1860(4) 0.2587(4) 0.2232(3) 0.0502(10) Uani 1 1 d . . . . .
H22A H 0.188285 0.240653 0.290309 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.158245 0.188293 0.216912 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.126429 0.333398 0.201246 0.075 Uiso 1 1 calc GR . . . .
C23 C 0.2114(5) -0.0749(7) 0.5179(5) 0.0853(19) Uani 1 1 d . . . . .
H23A H 0.260512 -0.130793 0.483227 0.102 Uiso 1 1 calc R . . . .
H23B H 0.178118 0.003307 0.471647 0.102 Uiso 1 1 calc R . . . .
C24 C 0.1023(5) -0.1384(7) 0.5977(6) 0.093(2) Uani 1 1 d . . . . .
H24A H 0.027302 -0.076624 0.604360 0.112 Uiso 1 1 calc R . . . .
H24B H 0.076433 -0.203748 0.582400 0.112 Uiso 1 1 calc R . . . .
C25 C 0.1533(6) -0.1930(6) 0.6861(5) 0.092(2) Uani 1 1 d . . . . .
H25A H 0.084879 -0.196907 0.742799 0.110 Uiso 1 1 calc R . . . .
H25B H 0.197999 -0.277519 0.693304 0.110 Uiso 1 1 calc R . . . .
C26 C 0.2404(5) -0.1082(5) 0.6731(4) 0.0774(16) Uani 1 1 d . . . . .
H26A H 0.312321 -0.153351 0.705715 0.093 Uiso 1 1 calc R . . . .
H26B H 0.196532 -0.043382 0.700635 0.093 Uiso 1 1 calc R . . . .
C27 C 0.6426(4) -0.1611(4) 0.3499(3) 0.0532(11) Uani 1 1 d . . . . .
H27A H 0.619514 -0.246677 0.383274 0.064 Uiso 0.6 1 calc R . . B 1
H27B H 0.717275 -0.153407 0.371598 0.064 Uiso 0.6 1 calc R . . B 1
H27C H 0.632275 -0.242564 0.401527 0.064 Uiso 0.4 1 calc R . . C 2
H27D H 0.723286 -0.134468 0.348846 0.064 Uiso 0.4 1 calc R . . C 2
C28A C 0.669(3) -0.1279(15) 0.2411(17) 0.079(5) Uani 0.6 1 d . . . D 1
H28A H 0.711406 -0.200219 0.222097 0.095 Uiso 0.6 1 calc R . . D 1
H28B H 0.721163 -0.058268 0.207977 0.095 Uiso 0.6 1 calc R . . D 1
C28B C 0.644(4) -0.171(2) 0.254(2) 0.075(7) Uani 0.4 1 d . . . D 2
H28C H 0.732067 -0.187513 0.219844 0.090 Uiso 0.4 1 calc R . . D 2
H28D H 0.594474 -0.237397 0.261090 0.090 Uiso 0.4 1 calc R . . D 2
C29A C 0.5300(13) -0.0891(10) 0.2214(8) 0.063(3) Uani 0.6 1 d . . . D 1
H29A H 0.528887 -0.036770 0.153801 0.076 Uiso 0.6 1 calc R . . D 1
H29B H 0.485480 -0.162422 0.238427 0.076 Uiso 0.6 1 calc R . . D 1
C29B C 0.584(2) -0.0476(16) 0.2035(12) 0.072(5) Uani 0.4 1 d . . . D 2
H29C H 0.547547 -0.048506 0.150959 0.086 Uiso 0.4 1 calc R . . D 2
H29D H 0.644847 0.014444 0.177107 0.086 Uiso 0.4 1 calc R . . D 2
C30 C 0.4758(5) -0.0195(5) 0.2846(3) 0.0616(13) Uani 1 1 d . . . . .
H30A H 0.488739 0.068952 0.250807 0.074 Uiso 0.6 1 calc R . . D 1
H30B H 0.383250 -0.024815 0.305642 0.074 Uiso 0.6 1 calc R . . D 1
H30C H 0.449677 0.070855 0.269022 0.074 Uiso 0.4 1 calc R . . D 2
H30D H 0.400412 -0.061253 0.295534 0.074 Uiso 0.4 1 calc R . . D 2
I I 0.11841(3) -0.08691(2) 0.24593(2) 0.05245(9) Uani 1 1 d . . . E 1
O5 O -0.1239(3) 0.3113(3) -0.0366(3) 0.0704(9) Uani 1 1 d . . . . .
C31A C -0.0490(15) 0.3618(15) -0.0030(9) 0.059(3) Uani 0.6 1 d . U . F 1
H31A H -0.096188 0.373632 0.057373 0.070 Uiso 0.6 1 calc R . . F 1
H31B H -0.029094 0.443983 -0.050338 0.070 Uiso 0.6 1 calc R . . F 1
C31B C -0.065(3) 0.330(3) 0.022(2) 0.092(7) Uani 0.4 1 d . U . F 2
H31C H -0.113112 0.304176 0.088554 0.111 Uiso 0.4 1 calc R . . F 2
H31D H -0.050429 0.417891 0.000849 0.111 Uiso 0.4 1 calc R . . F 2
C32A C 0.0644(14) 0.2825(15) 0.0126(12) 0.083(3) Uani 0.6 1 d . U . F 1
H32A H 0.070974 0.253797 0.080719 0.100 Uiso 0.6 1 calc R . . F 1
H32B H 0.139019 0.325932 -0.026781 0.100 Uiso 0.6 1 calc R . . F 1
C32B C 0.074(2) 0.235(2) 0.010(2) 0.081(5) Uani 0.4 1 d . U . F 2
H32C H 0.143985 0.280653 -0.036422 0.097 Uiso 0.4 1 calc R . . F 2
H32D H 0.100939 0.186143 0.071326 0.097 Uiso 0.4 1 calc R . . F 2
C33A C 0.0583(11) 0.1693(15) -0.0169(9) 0.076(3) Uani 0.6 1 d . U . F 1
H33A H 0.109659 0.177264 -0.081253 0.091 Uiso 0.6 1 calc R . . F 1
H33B H 0.087390 0.089304 0.029848 0.091 Uiso 0.6 1 calc R . . F 1
C33B C 0.025(3) 0.155(3) -0.030(2) 0.105(6) Uani 0.4 1 d . U . F 2
H33C H 0.049806 0.181869 -0.100570 0.126 Uiso 0.4 1 calc R . . F 2
H33D H 0.055515 0.066038 -0.001794 0.126 Uiso 0.4 1 calc R . . F 2
C34A C -0.0849(17) 0.1812(19) -0.0156(12) 0.070(3) Uani 0.6 1 d . U . F 1
H34A H -0.099843 0.153233 -0.064723 0.084 Uiso 0.6 1 calc R . . F 1
H34B H -0.130592 0.132314 0.047836 0.084 Uiso 0.6 1 calc R . . F 1
C34B C -0.104(3) 0.179(4) -0.001(3) 0.114(9) Uani 0.4 1 d . U . F 2
H34C H -0.128889 0.145736 0.069114 0.137 Uiso 0.4 1 calc R . . F 2
H34D H -0.151266 0.143804 -0.029833 0.137 Uiso 0.4 1 calc R . . F 2
O1A O 0.4008(9) 0.1727(11) 0.3998(9) 0.0384(19) Uani 0.5 1 d D . . A 2
C1A C 0.4246(18) 0.2761(14) 0.3886(16) 0.025(2) Uani 0.5 1 d D . . A 2
O2A O 0.4801(13) 0.2649(11) 0.4266(13) 0.077(4) Uani 0.5 1 d D U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O1B 2.569(10) 2_656 ?
Yb O1B 2.569(10) . ?
Yb O3 2.409(3) . ?
Yb O3 2.409(3) 2_656 ?
Yb O4 2.422(3) . ?
Yb O4 2.422(3) 2_656 ?
Yb C1B 3.03(2) 2_656 ?
Yb C1B 3.03(2) . ?
Yb O1A 2.289(11) 2_656 ?
Yb O1A 2.289(11) . ?
Yb O2A 2.855(12) 2_656 ?
Yb O2A 2.855(12) . ?
O1B C1B 1.217(11) . ?
O2B C1A 1.225(10) . ?
O3 C23 1.423(6) . ?
O3 C26 1.455(6) . ?
O4 C27 1.447(4) . ?
O4 C30 1.432(5) . ?
N1 C2 1.335(4) . ?
N1 C3 1.393(4) . ?
N1 C14 1.448(4) . ?
N2 C2 1.342(4) . ?
N2 C4 1.386(4) . ?
N2 C5 1.446(4) . ?
C1B C2 1.51(2) . ?
C1B O2A 1.215(11) . ?
C2 C1A 1.55(2) . ?
C3 C4 1.342(5) . ?
C5 C6 1.392(5) . ?
C5 C12 1.394(5) . ?
C6 C7 1.505(5) . ?
C6 C8 1.385(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.511(5) . ?
C9 C11 1.380(5) . ?
C11 C12 1.389(5) . ?
C12 C13 1.505(5) . ?
C14 C15 1.386(5) . ?
C14 C21 1.389(5) . ?
C15 C16 1.509(5) . ?
C15 C17 1.388(5) . ?
C17 C18 1.387(6) . ?
C18 C19 1.514(5) . ?
C18 C20 1.379(6) . ?
C20 C21 1.390(5) . ?
C21 C22 1.499(5) . ?
C23 C24 1.557(8) . ?
C24 C25 1.468(10) . ?
C25 C26 1.440(8) . ?
C27 C28A 1.53(3) . ?
C27 C28B 1.53(4) . ?
C28A C29A 1.57(3) . ?
C28B C29B 1.47(4) . ?
C29A C30 1.443(12) . ?
C29B C30 1.574(19) . ?
O5 C31A 1.390(17) . ?
O5 C31B 1.33(4) . ?
O5 C34A 1.43(2) . ?
O5 C34B 1.42(4) . ?
C31A C32A 1.41(2) . ?
C31B C32B 1.71(4) . ?
C32A C33A 1.575(19) . ?
C32B C33B 1.53(3) . ?
C33A C34A 1.54(2) . ?
C33B C34B 1.37(4) . ?
O1A C1A 1.231(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Yb O1B 180.0 2_656 . ?
O1B Yb C1B 156.71(18) 2_656 . ?
O1B Yb C1B 23.29(18) . . ?
O1B Yb C1B 23.29(18) 2_656 2_656 ?
O1B Yb C1B 156.71(18) . 2_656 ?
O1B Yb O2A 133.1(3) . 2_656 ?
O1B Yb O2A 46.9(3) . . ?
O1B Yb O2A 46.9(3) 2_656 2_656 ?
O1B Yb O2A 133.1(3) 2_656 . ?
O3 Yb O1B 76.1(3) 2_656 2_656 ?
O3 Yb O1B 103.9(3) 2_656 . ?
O3 Yb O1B 103.9(3) . 2_656 ?
O3 Yb O1B 76.1(3) . . ?
O3 Yb O3 180.0 . 2_656 ?
O3 Yb O4 81.13(11) 2_656 . ?
O3 Yb O4 98.87(11) 2_656 2_656 ?
O3 Yb O4 98.87(11) . . ?
O3 Yb O4 81.13(11) . 2_656 ?
O3 Yb C1B 90.7(4) . . ?
O3 Yb C1B 89.3(4) 2_656 . ?
O3 Yb C1B 89.3(4) . 2_656 ?
O3 Yb C1B 90.7(4) 2_656 2_656 ?
O3 Yb O2A 73.9(3) . 2_656 ?
O3 Yb O2A 106.1(3) . . ?
O3 Yb O2A 106.1(3) 2_656 2_656 ?
O3 Yb O2A 73.9(3) 2_656 . ?
O4 Yb O1B 102.3(3) . 2_656 ?
O4 Yb O1B 77.7(3) . . ?
O4 Yb O1B 77.7(3) 2_656 2_656 ?
O4 Yb O1B 102.3(3) 2_656 . ?
O4 Yb O4 180.0 . 2_656 ?
O4 Yb C1B 93.1(4) . . ?
O4 Yb C1B 86.9(4) 2_656 . ?
O4 Yb C1B 86.9(4) . 2_656 ?
O4 Yb C1B 93.1(4) 2_656 2_656 ?
O4 Yb O2A 107.6(3) 2_656 2_656 ?
O4 Yb O2A 107.6(3) . . ?
O4 Yb O2A 72.4(3) 2_656 . ?
O4 Yb O2A 72.4(3) . 2_656 ?
C1B Yb C1B 180.0 . 2_656 ?
O1A Yb O3 96.2(3) 2_656 . ?
O1A Yb O3 83.8(3) . . ?
O1A Yb O4 82.2(3) . . ?
O1A Yb O4 97.8(3) 2_656 . ?
O1A Yb O2A 142.7(4) . 2_656 ?
O1A Yb O2A 37.3(3) 2_656 2_656 ?
O2A Yb C1B 156.41(15) 2_656 . ?
O2A Yb C1B 23.59(15) 2_656 2_656 ?
O2A Yb C1B 156.42(15) . 2_656 ?
O2A Yb C1B 23.58(15) . . ?
O2A Yb O2A 180.0 . 2_656 ?
C1B O1B Yb 100.1(10) . . ?
C23 O3 Yb 120.7(3) . . ?
C23 O3 C26 110.7(4) . . ?
C26 O3 Yb 124.5(3) . . ?
C27 O4 Yb 121.8(2) . . ?
C30 O4 Yb 128.1(2) . . ?
C30 O4 C27 109.4(3) . . ?
C2 N1 C3 109.4(3) . . ?
C2 N1 C14 127.0(3) . . ?
C3 N1 C14 123.5(3) . . ?
C2 N2 C4 108.8(3) . . ?
C2 N2 C5 126.0(3) . . ?
C4 N2 C5 124.9(3) . . ?
O1B C1B Yb 56.6(10) . . ?
O1B C1B C2 118.6(12) . . ?
C2 C1B Yb 174.8(7) . . ?
O2A C1B Yb 70.1(11) . . ?
O2A C1B O1B 126.7(19) . . ?
O2A C1B C2 114.7(12) . . ?
N1 C2 N2 107.5(3) . . ?
N1 C2 C1B 124.1(9) . . ?
N1 C2 C1A 127.8(9) . . ?
N2 C2 C1B 128.0(10) . . ?
N2 C2 C1A 123.8(8) . . ?
C4 C3 N1 106.5(3) . . ?
C3 C4 N2 107.8(3) . . ?
C6 C5 N2 118.3(3) . . ?
C6 C5 C12 123.4(3) . . ?
C12 C5 N2 118.3(3) . . ?
C5 C6 C7 121.2(3) . . ?
C8 C6 C5 116.9(3) . . ?
C8 C6 C7 121.9(3) . . ?
C6 C8 C9 121.8(3) . . ?
C8 C9 C10 120.5(4) . . ?
C11 C9 C8 119.0(3) . . ?
C11 C9 C10 120.5(4) . . ?
C9 C11 C12 121.8(3) . . ?
C5 C12 C13 122.3(3) . . ?
C11 C12 C5 117.0(3) . . ?
C11 C12 C13 120.7(3) . . ?
C15 C14 N1 118.9(3) . . ?
C15 C14 C21 123.6(3) . . ?
C21 C14 N1 117.5(3) . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 C17 117.1(3) . . ?
C17 C15 C16 120.9(3) . . ?
C18 C17 C15 121.6(3) . . ?
C17 C18 C19 120.1(4) . . ?
C20 C18 C17 118.9(3) . . ?
C20 C18 C19 121.0(4) . . ?
C18 C20 C21 122.1(3) . . ?
C14 C21 C20 116.7(3) . . ?
C14 C21 C22 121.3(3) . . ?
C20 C21 C22 122.0(3) . . ?
O3 C23 C24 102.1(5) . . ?
C25 C24 C23 106.2(5) . . ?
C26 C25 C24 103.0(5) . . ?
C25 C26 O3 107.8(5) . . ?
O4 C27 C28A 102.8(10) . . ?
O4 C27 C28B 107.2(15) . . ?
C27 C28A C29A 100.6(14) . . ?
C29B C28B C27 101.5(19) . . ?
C30 C29A C28A 100.6(11) . . ?
C28B C29B C30 102.8(17) . . ?
O4 C30 C29A 108.8(6) . . ?
O4 C30 C29B 102.4(8) . . ?
C31A O5 C34A 110.4(11) . . ?
C31B O5 C34B 97(2) . . ?
O5 C31A C32A 110.1(12) . . ?
O5 C31B C32B 100(2) . . ?
C31A C32A C33A 106.0(12) . . ?
C33B C32B C31B 96.3(19) . . ?
C34A C33A C32A 101.3(12) . . ?
C34B C33B C32B 101(3) . . ?
O5 C34A C33A 103.0(15) . . ?
C33B C34B O5 102(3) . . ?
C1A O1A Yb 119.3(9) . . ?
O2B C1A Yb 87.7(10) . . ?
O2B C1A C2 117.8(9) . . ?
O2B C1A O1A 127.6(16) . . ?
C2 C1A Yb 153.9(6) . . ?
O1A C1A Yb 40.3(7) . . ?
O1A C1A C2 114.6(11) . . ?
C1B O2A Yb 86.3(10) . . ?

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

data_txs245-78
_database_code_depnum_ccdc_archive 'CCDC 1872494'
_audit_update_record             
;
2018-11-13 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H124 Eu N6 O8, 2(I), C4 H8 O, 1[C5H12]'
_chemical_formula_sum            'C101 H144 Eu I2 N6 O9'
_chemical_formula_weight         1991.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   14.731(3)
_cell_length_b                   43.007(9)
_cell_length_c                   16.430(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.30(3)
_cell_angle_gamma                90
_cell_volume                     10401(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52474
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      1.24
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    1.25
_exptl_absorpt_correction_T_max  0.6794
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4132
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.469
_exptl_crystal_size_min          0.377
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43931
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         1.328
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 170 frames, detector distance = 140 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14851
_reflns_number_total             18433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         18433
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+8.8916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O8A \\sim C92A \\sim C91A \\sim C90A \\sim C89A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C92B \\sim O8B \\sim C89B \\sim C90B \\sim C91B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O8B, C89B, C90B, C91B, C92B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O8A, C92A, C91A, C90A, C89A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O1A(0.6) O2A(0.6) O3A(0.85) O4A(0.85) O8B(0.4) C90A(0.6) H90A(0.6)
 H90B(0.6) C89A(0.6) H89A(0.6) H89B(0.6) H70(0.6) H70A(0.4) H26(0.5) H26A(0.5)
 C91B(0.4) H91A(0.4) H91B(0.4) C28A(0.6) H28A(0.6) H28B(0.6) H28C(0.6)
 C27A(0.6) H27A(0.6) H27B(0.6) H27C(0.6) C87A(0.5) H87A(0.5) H87B(0.5)
 C85A(0.5) H85A(0.5) H85B(0.5) C92A(0.6) H92A(0.6) H92B(0.6) C71A(0.6)
 H71A(0.6) H71B(0.6) H71C(0.6) C72A(0.6) H72A(0.6) H72B(0.6) H72C(0.6)
 C86A(0.5) H86A(0.5) H86B(0.5) C88A(0.5) H88A(0.5) H88B(0.5) C28B(0.4)
 H28D(0.4) H28E(0.4) H28F(0.4) C92B(0.4) H92C(0.4) H92D(0.4) C85B(0.5)
 H85C(0.5) H85D(0.5) C86B(0.5) H86C(0.5) H86D(0.5) C27B(0.4) H27D(0.4)
 H27E(0.4) H27F(0.4) C71B(0.4) H71D(0.4) H71E(0.4) H71F(0.4) C87B(0.5)
 H87C(0.5) H87D(0.5) C72B(0.4) H72D(0.4) H72E(0.4) H72F(0.4) C88B(0.5)
 H88C(0.5) H88D(0.5) O9A(0.5) C94B(0.5) H94C(0.5) H94D(0.5) C93A(0.5) H93A(0.5)
 H93B(0.5) C96A(0.5) H96A(0.5) H96B(0.5) C95B(0.5) H95C(0.5) H95D(0.5)
 I2B(0.35) I2A(0.5) I2C(0.15) C91A(0.6) H91C(0.6) H91D(0.6) C90B(0.4) H90C(0.4)
 H90D(0.4) C89B(0.4) H89C(0.4) H89D(0.4) O8A(0.6) O4B(0.15) O3B(0.15) O9B(0.5)
 C94A(0.5) H94A(0.5) H94B(0.5) C93B(0.5) H93C(0.5) H93D(0.5) C96B(0.5)
 H96C(0.5) H96D(0.5) C95A(0.5) H95A(0.5) H95B(0.5) O1B(0.4) O2B(0.4)
5.a Ternary CH refined with riding coordinates:
 C63(H63), C14(H14), C7(H7), C82(H82), C35(H35), C47(H47), C19(H19), C75(H75),
 C70(H70), C70(H70A), C26(H26), C26(H26A), C42(H42), C54(H54)
5.b Secondary CH2 refined with riding coordinates:
 C90A(H90A,H90B), C89A(H89A,H89B), C91B(H91A,H91B), C87A(H87A,H87B), C85A(H85A,
 H85B), C92A(H92A,H92B), C86A(H86A,H86B), C88A(H88A,H88B), C92B(H92C,H92D),
 C85B(H85C,H85D), C86B(H86C,H86D), C87B(H87C,H87D), C88B(H88C,H88D), C94B(H94C,
 H94D), C93A(H93A,H93B), C96A(H96A,H96B), C95B(H95C,H95D), C91A(H91C,H91D),
 C90B(H90C,H90D), C89B(H89C,H89D), C94A(H94A,H94B), C93B(H93C,H93D), C96B(H96C,
 H96D), C95A(H95A,H95B)
5.c Aromatic/amide H refined with riding coordinates:
 C80(H80), C50(H50), C40(H40), C10(H10), C66(H66), C79(H79), C12(H12),
 C67(H67), C11(H11), C78(H78), C22(H22), C24(H24), C3(H3), C4(H4), C51(H51),
 C52(H52), C38(H38), C39(H39), C23(H23), C68(H68), C31(H31), C32(H32), C59(H59),
  C60(H60)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C65(H65A,H65B,H65C), C76(H76A,H76B,H76C), C37(H37A,H37B,
 H37C), C55(H55A,H55B,H55C), C36(H36A,H36B,H36C), C48(H48A,H48B,H48C), C64(H64A,
 H64B,H64C), C20(H20A,H20B,H20C), C56(H56A,H56B,H56C), C16(H16A,H16B,H16C),
 C9(H9A,H9B,H9C), C83(H83A,H83B,H83C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C),
  C43(H43A,H43B,H43C), C77(H77A,H77B,H77C), C84(H84A,H84B,H84C), C8(H8A,H8B,
 H8C), C44(H44A,H44B,H44C), C28A(H28A,H28B,H28C), C27A(H27A,H27B,H27C),
 C71A(H71A,H71B,H71C), C72A(H72A,H72B,H72C), C28B(H28D,H28E,H28F), C27B(H27D,
 H27E,H27F), C71B(H71D,H71E,H71F), C72B(H72D,H72E,H72F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.70878(2) 0.37114(2) 0.21206(2) 0.03352(5) Uani 1 1 d . . . . .
O1A O 0.5884(8) 0.33849(19) 0.1246(7) 0.064(2) Uani 0.6 1 d . . P A 1
O2A O 0.6816(11) 0.3666(2) 0.0529(10) 0.064(3) Uani 0.6 1 d . . P A 1
O3A O 0.85166(19) 0.40895(7) 0.2127(3) 0.0737(10) Uani 0.85 1 d . . P A 1
O4A O 0.88528(18) 0.36009(6) 0.2028(3) 0.0778(11) Uani 0.85 1 d . . P A 1
O5 O 0.68831(17) 0.39353(7) 0.36551(15) 0.0692(7) Uani 1 1 d . . . . .
O6 O 0.58542(19) 0.36106(7) 0.31782(16) 0.0752(8) Uani 1 1 d . . . . .
O7 O 0.64637(17) 0.42411(5) 0.17443(15) 0.0621(6) Uani 1 1 d . . . . .
O8B O 0.7386(14) 0.3149(4) 0.2351(10) 0.107(5) Uani 0.4 1 d . U P A 2
N1 N 0.52079(17) 0.35551(6) -0.07444(15) 0.0414(6) Uani 1 1 d . . . . .
N2 N 0.56307(19) 0.30855(6) -0.04682(18) 0.0549(7) Uani 1 1 d . . . . .
N3 N 1.07370(15) 0.37833(6) 0.23603(16) 0.0411(6) Uani 1 1 d . . . . .
N4 N 1.04099(16) 0.42120(6) 0.17361(16) 0.0439(6) Uani 1 1 d . . . . .
N5 N 0.54154(18) 0.40953(6) 0.48184(15) 0.0484(6) Uani 1 1 d . . . . .
N6 N 0.53071(17) 0.35965(6) 0.49101(15) 0.0459(6) Uani 1 1 d . . . . .
C45 C 1.06882(19) 0.34882(7) 0.27906(19) 0.0421(7) Uani 1 1 d . . . . .
C33 C 0.9907(2) 0.44525(7) 0.1285(2) 0.0468(7) Uani 1 1 d . . . . .
C80 C 0.6284(3) 0.48758(9) 0.4334(2) 0.0633(10) Uani 1 1 d . . . . .
H80 H 0.679641 0.500543 0.444572 0.076 Uiso 1 1 calc R . . . .
C17 C 0.5054(2) 0.38856(7) -0.06886(18) 0.0448(7) Uani 1 1 d . . . . .
C73 C 0.5488(2) 0.44051(8) 0.44780(19) 0.0504(8) Uani 1 1 d . . . . .
C6 C 0.6964(2) 0.27570(8) -0.0267(2) 0.0596(9) Uani 1 1 d . . . . .
C46 C 1.0856(2) 0.32168(7) 0.2361(2) 0.0494(8) Uani 1 1 d . . . . .
C53 C 1.0520(2) 0.34965(8) 0.3614(2) 0.0496(8) Uani 1 1 d . . . . .
C50 C 1.0847(3) 0.29400(8) 0.2802(2) 0.0634(10) Uani 1 1 d . . . . .
H50 H 1.095303 0.274890 0.253156 0.076 Uiso 1 1 calc R . . . .
C1 C 0.6167(2) 0.34876(7) 0.0578(2) 0.0417(7) Uani 1 1 d . . . . .
C40 C 0.9152(3) 0.49340(9) 0.1239(3) 0.0717(11) Uani 1 1 d . . . . .
H40 H 0.897075 0.512205 0.148873 0.086 Uiso 1 1 calc R . . . .
C10 C 0.7365(3) 0.24965(9) 0.0109(3) 0.0670(10) Uani 1 1 d . . . . .
H10 H 0.798108 0.244786 0.001329 0.080 Uiso 1 1 calc R . . . .
C13 C 0.5565(3) 0.26383(8) 0.0440(2) 0.0590(9) Uani 1 1 d . . . . .
C66 C 0.4779(3) 0.28188(8) 0.4085(2) 0.0596(9) Uani 1 1 d . . . . .
H66 H 0.435428 0.272098 0.371784 0.071 Uiso 1 1 calc R . . . .
C79 C 0.5574(3) 0.49863(9) 0.3844(2) 0.0658(10) Uani 1 1 d . . . . .
H79 H 0.560566 0.518993 0.362335 0.079 Uiso 1 1 calc R . . . .
C18 C 0.5636(2) 0.40817(8) -0.10911(19) 0.0528(8) Uani 1 1 d . . . . .
C25 C 0.4324(3) 0.39887(9) -0.0254(2) 0.0625(10) Uani 1 1 d . . . . .
C12 C 0.6000(3) 0.23775(8) 0.0776(2) 0.0654(10) Uani 1 1 d . . . . .
H12 H 0.567918 0.224367 0.112391 0.078 Uiso 1 1 calc R . . . .
C63 C 0.3963(2) 0.33267(8) 0.3812(2) 0.0524(8) Uani 1 1 d . . . . .
H63 H 0.413784 0.355087 0.385922 0.063 Uiso 1 1 calc R . . . .
C14 C 0.4591(3) 0.27124(9) 0.0631(3) 0.0725(11) Uani 1 1 d . . . . .
H14 H 0.448936 0.293943 0.053263 0.087 Uiso 1 1 calc R . . . .
C67 C 0.5440(3) 0.26415(9) 0.4476(3) 0.0701(11) Uani 1 1 d . . . . .
H67 H 0.546532 0.242384 0.438119 0.084 Uiso 1 1 calc R . . . .
C7 C 0.7484(3) 0.29490(9) -0.0870(3) 0.0703(11) Uani 1 1 d . . . . .
H7 H 0.709982 0.313235 -0.103096 0.084 Uiso 1 1 calc R . . . .
C82 C 0.7035(2) 0.44572(9) 0.5217(2) 0.0633(10) Uani 1 1 d . . . . .
H82 H 0.696487 0.422641 0.525194 0.076 Uiso 1 1 calc R . . . .
C69 C 0.6043(3) 0.30998(9) 0.5162(2) 0.0635(10) Uani 1 1 d . . . . .
C35 C 1.0056(3) 0.41115(9) 0.0027(2) 0.0635(9) Uani 1 1 d . . . . .
H35 H 1.049957 0.400524 0.041029 0.076 Uiso 1 1 calc R . . . .
C47 C 1.1019(2) 0.32153(9) 0.1453(2) 0.0604(9) Uani 1 1 d . . . . .
H47 H 1.111356 0.343531 0.127915 0.072 Uiso 1 1 calc R . . . .
C49 C 1.1862(3) 0.30304(11) 0.1248(3) 0.0835(13) Uani 1 1 d . . . . .
H49A H 1.239154 0.311394 0.155535 0.125 Uiso 1 1 calc GR . . . .
H49B H 1.196055 0.304672 0.066309 0.125 Uiso 1 1 calc GR . . . .
H49C H 1.177715 0.281162 0.139337 0.125 Uiso 1 1 calc GR . . . .
C11 C 0.6886(3) 0.23116(9) 0.0611(3) 0.0718(11) Uani 1 1 d . . . . .
H11 H 0.717068 0.213374 0.085045 0.086 Uiso 1 1 calc R . . . .
C78 C 0.4822(3) 0.48067(9) 0.3672(2) 0.0661(10) Uani 1 1 d . . . . .
H78 H 0.434024 0.488639 0.333062 0.079 Uiso 1 1 calc R . . . .
C74 C 0.4759(3) 0.45095(9) 0.3992(2) 0.0589(9) Uani 1 1 d . . . . .
C65 C 0.3813(3) 0.32523(10) 0.2915(2) 0.0745(11) Uani 1 1 d . . . . .
H65A H 0.438225 0.328160 0.263643 0.112 Uiso 1 1 calc GR . . . .
H65B H 0.334679 0.339117 0.267664 0.112 Uiso 1 1 calc GR . . . .
H65C H 0.361241 0.303603 0.285346 0.112 Uiso 1 1 calc GR . . . .
C19 C 0.6408(3) 0.39620(11) -0.1575(2) 0.0710(11) Uani 1 1 d . . . . .
H19 H 0.654247 0.374452 -0.139117 0.085 Uiso 1 1 calc R . . . .
C22 C 0.5466(4) 0.43989(9) -0.1037(3) 0.0783(13) Uani 1 1 d . . . . .
H22 H 0.584705 0.454141 -0.130342 0.094 Uiso 1 1 calc R . . . .
C2 C 0.5675(2) 0.33785(7) -0.02013(19) 0.0425(7) Uani 1 1 d . . . . .
C76 C 0.3037(3) 0.44805(12) 0.3860(3) 0.0912(14) Uani 1 1 d . . . . .
H76A H 0.302966 0.458513 0.438949 0.137 Uiso 1 1 calc GR . . . .
H76B H 0.253126 0.433292 0.381159 0.137 Uiso 1 1 calc GR . . . .
H76C H 0.297622 0.463535 0.342365 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.9315(4) 0.38812(12) -0.0182(4) 0.1023(16) Uani 1 1 d . . . . .
H37A H 0.896852 0.383890 0.030252 0.153 Uiso 1 1 calc GR . . . .
H37B H 0.958433 0.368747 -0.037335 0.153 Uiso 1 1 calc GR . . . .
H37C H 0.890828 0.396712 -0.061242 0.153 Uiso 1 1 calc GR . . . .
C24 C 0.4199(4) 0.43105(11) -0.0223(3) 0.0886(15) Uani 1 1 d . . . . .
H24 H 0.371143 0.439285 0.007154 0.106 Uiso 1 1 calc R . . . .
C75 C 0.3932(3) 0.43064(10) 0.3790(3) 0.0760(12) Uani 1 1 d . . . . .
H75 H 0.393748 0.413069 0.418897 0.091 Uiso 1 1 calc R . . . .
C55 C 1.1073(3) 0.38570(11) 0.4730(3) 0.0864(13) Uani 1 1 d . . . . .
H55A H 1.109115 0.368386 0.511768 0.130 Uiso 1 1 calc GR . . . .
H55B H 1.093824 0.405043 0.501583 0.130 Uiso 1 1 calc GR . . . .
H55C H 1.166379 0.387544 0.447944 0.130 Uiso 1 1 calc GR . . . .
C36 C 1.0572(4) 0.42045(12) -0.0720(3) 0.1080(18) Uani 1 1 d . . . . .
H36A H 1.016887 0.432290 -0.109439 0.162 Uiso 1 1 calc GR . . . .
H36B H 1.078289 0.401724 -0.099468 0.162 Uiso 1 1 calc GR . . . .
H36C H 1.109506 0.433320 -0.055156 0.162 Uiso 1 1 calc GR . . . .
C48 C 1.0201(3) 0.30892(13) 0.0970(3) 0.0918(15) Uani 1 1 d . . . . .
H48A H 0.966137 0.321060 0.109494 0.138 Uiso 1 1 calc GR . . . .
H48B H 1.010556 0.287096 0.111542 0.138 Uiso 1 1 calc GR . . . .
H48C H 1.030791 0.310438 0.038614 0.138 Uiso 1 1 calc GR . . . .
C64 C 0.3073(3) 0.32811(12) 0.4258(3) 0.0837(13) Uani 1 1 d . . . . .
H64A H 0.287190 0.306471 0.419994 0.126 Uiso 1 1 calc GR . . . .
H64B H 0.260398 0.341956 0.402188 0.126 Uiso 1 1 calc GR . . . .
H64C H 0.317546 0.333006 0.483726 0.126 Uiso 1 1 calc GR . . . .
C20 C 0.7274(3) 0.41518(15) -0.1445(4) 0.1143(19) Uani 1 1 d . . . . .
H20A H 0.719360 0.435563 -0.170442 0.171 Uiso 1 1 calc GR . . . .
H20B H 0.778053 0.404240 -0.168664 0.171 Uiso 1 1 calc GR . . . .
H20C H 0.740441 0.417956 -0.085979 0.171 Uiso 1 1 calc GR . . . .
C56 C 0.9395(4) 0.37872(16) 0.4418(4) 0.128(2) Uani 1 1 d . . . . .
H56A H 0.894525 0.373645 0.398250 0.192 Uiso 1 1 calc GR . . . .
H56B H 0.925321 0.399067 0.464917 0.192 Uiso 1 1 calc GR . . . .
H56C H 0.938077 0.362840 0.484464 0.192 Uiso 1 1 calc GR . . . .
C16 C 0.3937(3) 0.25348(15) 0.0078(3) 0.1109(19) Uani 1 1 d . . . . .
H16A H 0.404964 0.258526 -0.049026 0.166 Uiso 1 1 calc GR . . . .
H16B H 0.331245 0.259247 0.019889 0.166 Uiso 1 1 calc GR . . . .
H16C H 0.402144 0.231120 0.016710 0.166 Uiso 1 1 calc GR . . . .
C9 C 0.8371(3) 0.30713(12) -0.0475(3) 0.0974(16) Uani 1 1 d . . . . .
H9A H 0.823843 0.318857 0.001779 0.146 Uiso 1 1 calc GR . . . .
H9B H 0.867142 0.320774 -0.085865 0.146 Uiso 1 1 calc GR . . . .
H9C H 0.877069 0.289605 -0.033053 0.146 Uiso 1 1 calc GR . . . .
C83 C 0.6987(3) 0.45868(12) 0.6075(3) 0.0840(13) Uani 1 1 d . . . . .
H83A H 0.712831 0.480942 0.607036 0.126 Uiso 1 1 calc GR . . . .
H83B H 0.742747 0.447841 0.643631 0.126 Uiso 1 1 calc GR . . . .
H83C H 0.637370 0.455603 0.627078 0.126 Uiso 1 1 calc GR . . . .
C90A C 0.7236(6) 0.2628(2) 0.2809(6) 0.083(2) Uani 0.6 1 d . U P A 1
H90A H 0.710785 0.247812 0.236268 0.099 Uiso 0.6 1 calc R . P A 1
H90B H 0.702685 0.253802 0.332313 0.099 Uiso 0.6 1 calc R . P A 1
C21 C 0.6130(4) 0.39506(18) -0.2485(3) 0.130(3) Uani 1 1 d . . . . .
H21A H 0.557753 0.382530 -0.256380 0.195 Uiso 1 1 calc GR . . . .
H21B H 0.662067 0.385716 -0.278795 0.195 Uiso 1 1 calc GR . . . .
H21C H 0.601337 0.416214 -0.268552 0.195 Uiso 1 1 calc GR . . . .
C15 C 0.4375(4) 0.26430(17) 0.1508(4) 0.131(2) Uani 1 1 d . . . . .
H15A H 0.445347 0.242020 0.161447 0.196 Uiso 1 1 calc GR . . . .
H15B H 0.374534 0.270253 0.160168 0.196 Uiso 1 1 calc GR . . . .
H15C H 0.478607 0.276150 0.187505 0.196 Uiso 1 1 calc GR . . . .
C43 C 0.9128(5) 0.47962(16) 0.3102(4) 0.139(3) Uani 1 1 d . . . . .
H43A H 0.877003 0.498147 0.295483 0.208 Uiso 1 1 calc GR . . . .
H43B H 0.933213 0.480885 0.367577 0.208 Uiso 1 1 calc GR . . . .
H43C H 0.875188 0.461017 0.301609 0.208 Uiso 1 1 calc GR . . . .
C89A C 0.6786(7) 0.2916(3) 0.2640(9) 0.092(4) Uani 0.6 1 d . U P A 1
H89A H 0.643709 0.290260 0.211367 0.111 Uiso 0.6 1 calc R . P A 1
H89B H 0.635759 0.296265 0.307257 0.111 Uiso 0.6 1 calc R . P A 1
C3 C 0.4869(2) 0.33688(8) -0.1368(2) 0.0503(8) Uani 1 1 d . . . . .
H3 H 0.451556 0.343508 -0.183244 0.060 Uiso 1 1 calc R . . . .
C4 C 0.5132(2) 0.30771(8) -0.1199(2) 0.0567(9) Uani 1 1 d . . . . .
H4 H 0.500042 0.289791 -0.152091 0.068 Uiso 1 1 calc R . . . .
C70 C 0.6721(3) 0.32531(12) 0.5752(3) 0.0896(15) Uani 1 1 d . . . . .
H70 H 0.647241 0.345220 0.596455 0.108 Uiso 0.6 1 calc R . P B 1
H70A H 0.665446 0.348254 0.567033 0.108 Uiso 0.4 1 calc R . P C 2
C26 C 0.3684(3) 0.37651(14) 0.0159(3) 0.0931(17) Uani 1 1 d . . . . .
H26 H 0.379510 0.354019 0.004413 0.112 Uiso 0.5 1 calc R . P D 1
H26A H 0.404873 0.356941 0.013316 0.112 Uiso 0.5 1 calc R . P E 2
C81 C 0.6268(2) 0.45787(8) 0.4668(2) 0.0549(8) Uani 1 1 d . . . . .
C51 C 1.0690(3) 0.29386(9) 0.3615(3) 0.0677(11) Uani 1 1 d . . . . .
H51 H 1.069123 0.274715 0.390342 0.081 Uiso 1 1 calc R . . . .
C5 C 0.6070(2) 0.28191(7) -0.0078(2) 0.0540(9) Uani 1 1 d . . . . .
C52 C 1.0530(2) 0.32117(9) 0.4021(2) 0.0596(9) Uani 1 1 d . . . . .
H52 H 1.042378 0.320621 0.458717 0.071 Uiso 1 1 calc R . . . .
C62 C 0.4718(2) 0.31360(8) 0.42128(19) 0.0476(8) Uani 1 1 d . . . . .
C34 C 0.9706(2) 0.43964(8) 0.0467(2) 0.0539(8) Uani 1 1 d . . . . .
C41 C 0.9667(2) 0.47197(8) 0.1698(2) 0.0601(9) Uani 1 1 d . . . . .
C61 C 0.5365(2) 0.32679(8) 0.47444(18) 0.0478(8) Uani 1 1 d . . . . .
C38 C 0.9177(3) 0.46216(9) 0.0053(3) 0.0666(10) Uani 1 1 d . . . . .
H38 H 0.901075 0.459180 -0.050619 0.080 Uiso 1 1 calc R . . . .
C42 C 0.9943(3) 0.47780(10) 0.2576(3) 0.0773(12) Uani 1 1 d . . . . .
H42 H 1.032308 0.459833 0.277098 0.093 Uiso 1 1 calc R . . . .
C54 C 1.0338(3) 0.37968(10) 0.4071(2) 0.0669(10) Uani 1 1 d . . . . .
H54 H 1.035104 0.397199 0.367096 0.080 Uiso 1 1 calc R . . . .
C77 C 0.4000(3) 0.41681(11) 0.2941(3) 0.0985(17) Uani 1 1 d . . . . .
H77A H 0.393609 0.433402 0.253354 0.148 Uiso 1 1 calc GR . . . .
H77B H 0.351458 0.401477 0.284670 0.148 Uiso 1 1 calc GR . . . .
H77C H 0.459114 0.406672 0.289594 0.148 Uiso 1 1 calc GR . . . .
C39 C 0.8899(3) 0.48815(9) 0.0440(3) 0.0745(12) Uani 1 1 d . . . . .
H39 H 0.852621 0.502848 0.015373 0.089 Uiso 1 1 calc R . . . .
C84 C 0.7959(3) 0.45222(14) 0.4889(3) 0.0966(16) Uani 1 1 d . . . . .
H84A H 0.799512 0.443066 0.434539 0.145 Uiso 1 1 calc GR . . . .
H84B H 0.842938 0.443076 0.525398 0.145 Uiso 1 1 calc GR . . . .
H84C H 0.805234 0.474740 0.485609 0.145 Uiso 1 1 calc GR . . . .
C8 C 0.7658(3) 0.27643(11) -0.1637(3) 0.0853(13) Uani 1 1 d . . . . .
H8A H 0.800191 0.257586 -0.149237 0.128 Uiso 1 1 calc GR . . . .
H8B H 0.800822 0.289161 -0.200749 0.128 Uiso 1 1 calc GR . . . .
H8C H 0.707697 0.270654 -0.190665 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.4764(4) 0.45083(11) -0.0608(3) 0.0969(18) Uani 1 1 d . . . . .
H23 H 0.466440 0.472617 -0.057628 0.116 Uiso 1 1 calc R . . . .
C29 C 0.90461(19) 0.38757(7) 0.2075(2) 0.0396(7) Uani 1 1 d . . . . .
C68 C 0.6063(3) 0.27793(10) 0.5003(3) 0.0733(12) Uani 1 1 d . . . . .
H68 H 0.651894 0.265482 0.526766 0.088 Uiso 1 1 calc R . . . .
C44 C 1.0515(4) 0.50731(13) 0.2683(3) 0.1053(17) Uani 1 1 d . . . . .
H44A H 1.102315 0.506567 0.231656 0.158 Uiso 1 1 calc GR . . . .
H44B H 1.075102 0.508713 0.324810 0.158 Uiso 1 1 calc GR . . . .
H44C H 1.013731 0.525543 0.255342 0.158 Uiso 1 1 calc GR . . . .
C30 C 1.00476(19) 0.39538(6) 0.20480(18) 0.0389(6) Uani 1 1 d . . . . .
C31 C 1.1543(2) 0.39362(8) 0.2243(2) 0.0482(8) Uani 1 1 d . . . . .
H31 H 1.213218 0.386518 0.240865 0.058 Uiso 1 1 calc R . . . .
C32 C 1.1347(2) 0.42032(8) 0.1854(2) 0.0498(8) Uani 1 1 d . . . . .
H32 H 1.176697 0.435635 0.169068 0.060 Uiso 1 1 calc R . . . .
C91B C 0.8257(17) 0.2780(6) 0.2510(16) 0.160(8) Uani 0.4 1 d . U P A 2
H91A H 0.882158 0.288455 0.271255 0.192 Uiso 0.4 1 calc R . P A 2
H91B H 0.842214 0.257562 0.228407 0.192 Uiso 0.4 1 calc R . P A 2
C57 C 0.6176(2) 0.37905(7) 0.36993(18) 0.0399(7) Uani 1 1 d . . . . .
C58 C 0.5639(2) 0.38286(7) 0.44643(17) 0.0407(7) Uani 1 1 d . . . . .
C59 C 0.4925(2) 0.40307(10) 0.5502(2) 0.0602(9) Uani 1 1 d . . . . .
H59 H 0.468482 0.417850 0.586517 0.072 Uiso 1 1 calc R . . . .
C60 C 0.4856(2) 0.37237(9) 0.55538(19) 0.0579(9) Uani 1 1 d . . . . .
H60 H 0.455170 0.361146 0.595955 0.069 Uiso 1 1 calc R . . . .
C28A C 0.3826(12) 0.3866(3) 0.1136(8) 0.093(4) Uani 0.6 1 d . . P F 1
H28A H 0.447339 0.385742 0.129734 0.140 Uiso 0.6 1 calc GR . P F 1
H28B H 0.348752 0.372294 0.147351 0.140 Uiso 0.6 1 calc GR . P F 1
H28C H 0.360130 0.407862 0.121009 0.140 Uiso 0.6 1 calc GR . P F 1
C27A C 0.2752(7) 0.3875(3) -0.0066(7) 0.107(4) Uani 0.6 1 d . . P F 1
H27A H 0.273243 0.410279 -0.003144 0.161 Uiso 0.6 1 calc GR . P F 1
H27B H 0.232164 0.378601 0.030836 0.161 Uiso 0.6 1 calc GR . P F 1
H27C H 0.258718 0.381026 -0.062446 0.161 Uiso 0.6 1 calc GR . P F 1
C87A C 0.6179(14) 0.4671(3) 0.0958(9) 0.093(5) Uani 0.5 1 d . . P G 1
H87A H 0.555757 0.475523 0.087250 0.111 Uiso 0.5 1 calc R . P G 1
H87B H 0.655099 0.473685 0.050034 0.111 Uiso 0.5 1 calc R . P G 1
C85A C 0.6672(7) 0.4499(2) 0.2280(6) 0.068(3) Uani 0.5 1 d . . P G 1
H85A H 0.729068 0.447673 0.253051 0.081 Uiso 0.5 1 calc R . P G 1
H85B H 0.623261 0.450827 0.272056 0.081 Uiso 0.5 1 calc R . P G 1
C92A C 0.8296(6) 0.3021(3) 0.2818(11) 0.163(6) Uani 0.6 1 d . U P A 1
H92A H 0.873222 0.307370 0.239585 0.196 Uiso 0.6 1 calc R . P A 1
H92B H 0.852741 0.310857 0.334415 0.196 Uiso 0.6 1 calc R . P A 1
C71A C 0.7626(7) 0.3318(3) 0.5222(6) 0.102(4) Uani 0.6 1 d . . P H 1
H71A H 0.789745 0.311918 0.507217 0.153 Uiso 0.6 1 calc GR . P H 1
H71B H 0.806788 0.343909 0.555178 0.153 Uiso 0.6 1 calc GR . P H 1
H71C H 0.745051 0.343437 0.472788 0.153 Uiso 0.6 1 calc GR . P H 1
C72A C 0.7036(7) 0.3044(3) 0.6440(6) 0.104(3) Uani 0.6 1 d . . P H 1
H72A H 0.651198 0.297932 0.674934 0.157 Uiso 0.6 1 calc GR . P H 1
H72B H 0.746953 0.315547 0.680038 0.157 Uiso 0.6 1 calc GR . P H 1
H72C H 0.732992 0.285924 0.621934 0.157 Uiso 0.6 1 calc GR . P H 1
C86A C 0.6610(9) 0.4783(2) 0.1782(7) 0.072(3) Uani 0.5 1 d . . P G 1
H86A H 0.721991 0.487342 0.170821 0.087 Uiso 0.5 1 calc R . P G 1
H86B H 0.622199 0.494091 0.203533 0.087 Uiso 0.5 1 calc R . P G 1
C88A C 0.6159(14) 0.4335(2) 0.1022(8) 0.153(8) Uani 0.5 1 d . . P G 1
H88A H 0.552820 0.426046 0.092488 0.183 Uiso 0.5 1 calc R . P G 1
H88B H 0.653724 0.424326 0.059891 0.183 Uiso 0.5 1 calc R . P G 1
C28B C 0.3469(16) 0.3759(5) 0.0951(13) 0.090(6) Uani 0.4 1 d . . P F 2
H28D H 0.402721 0.375879 0.129605 0.134 Uiso 0.4 1 calc GR . P F 2
H28E H 0.311828 0.357044 0.105683 0.134 Uiso 0.4 1 calc GR . P F 2
H28F H 0.310547 0.394246 0.107377 0.134 Uiso 0.4 1 calc GR . P F 2
C92B C 0.7894(12) 0.2934(2) 0.1995(8) 0.101(4) Uani 0.4 1 d . U P A 2
H92C H 0.750507 0.280085 0.163319 0.121 Uiso 0.4 1 calc R . P A 2
H92D H 0.835348 0.303549 0.166146 0.121 Uiso 0.4 1 calc R . P A 2
C85B C 0.6068(10) 0.4474(3) 0.2179(7) 0.100(4) Uani 0.5 1 d . . P G 2
H85C H 0.646142 0.452841 0.266068 0.121 Uiso 0.5 1 calc R . P G 2
H85D H 0.547403 0.440362 0.237086 0.121 Uiso 0.5 1 calc R . P G 2
C86B C 0.5940(10) 0.4747(2) 0.1657(8) 0.091(3) Uani 0.5 1 d . . P G 2
H86C H 0.533201 0.474075 0.137750 0.109 Uiso 0.5 1 calc R . P G 2
H86D H 0.598443 0.493919 0.198779 0.109 Uiso 0.5 1 calc R . P G 2
C27B C 0.2745(10) 0.3657(5) -0.0435(9) 0.122(7) Uani 0.4 1 d . . P F 2
H27D H 0.231858 0.383199 -0.047936 0.183 Uiso 0.4 1 calc GR . P F 2
H27E H 0.244786 0.347961 -0.018400 0.183 Uiso 0.4 1 calc GR . P F 2
H27F H 0.293449 0.359911 -0.097938 0.183 Uiso 0.4 1 calc GR . P F 2
C71B C 0.7607(11) 0.3189(5) 0.5696(13) 0.137(8) Uani 0.4 1 d . . P H 2
H71D H 0.772983 0.297898 0.590696 0.205 Uiso 0.4 1 calc GR . P H 2
H71E H 0.796695 0.334011 0.601569 0.205 Uiso 0.4 1 calc GR . P H 2
H71F H 0.777043 0.319932 0.512436 0.205 Uiso 0.4 1 calc GR . P H 2
C87B C 0.6622(9) 0.4744(3) 0.1080(11) 0.075(4) Uani 0.5 1 d . . P G 2
H87C H 0.716848 0.485793 0.128475 0.090 Uiso 0.5 1 calc R . P G 2
H87D H 0.640081 0.483800 0.055914 0.090 Uiso 0.5 1 calc R . P G 2
C72B C 0.6358(14) 0.3174(4) 0.6700(8) 0.129(6) Uani 0.4 1 d . . P H 2
H72D H 0.581705 0.329904 0.680104 0.194 Uiso 0.4 1 calc GR . P H 2
H72E H 0.684006 0.322592 0.710657 0.194 Uiso 0.4 1 calc GR . P H 2
H72F H 0.620838 0.295306 0.673972 0.194 Uiso 0.4 1 calc GR . P H 2
C88B C 0.6822(7) 0.4406(2) 0.0977(6) 0.061(2) Uani 0.5 1 d . . P G 2
H88C H 0.748337 0.437177 0.093836 0.074 Uiso 0.5 1 calc R . P G 2
H88D H 0.650940 0.432463 0.047631 0.074 Uiso 0.5 1 calc R . P G 2
I1 I 0.29528(2) 0.48583(2) 0.13986(2) 0.06760(8) Uani 1 1 d . . . . .
O9A O 0.6581(4) 0.56302(14) 0.3411(3) 0.0637(14) Uiso 0.5 1 d . . P I 1
C94B C 0.7370(8) 0.5616(3) 0.2277(7) 0.090(3) Uiso 0.5 1 d . . P J 2
H94C H 0.772081 0.572048 0.185422 0.108 Uiso 0.5 1 calc R . P J 2
H94D H 0.721066 0.540286 0.209425 0.108 Uiso 0.5 1 calc R . P J 2
C93A C 0.6495(7) 0.5669(3) 0.2509(6) 0.074(3) Uiso 0.5 1 d . . P I 1
H93A H 0.611369 0.584953 0.234200 0.089 Uiso 0.5 1 calc R . P I 1
H93B H 0.627483 0.547884 0.222543 0.089 Uiso 0.5 1 calc R . P I 1
C96A C 0.7417(8) 0.5701(3) 0.3700(7) 0.092(3) Uiso 0.5 1 d . . P I 1
H96A H 0.765652 0.552273 0.402289 0.111 Uiso 0.5 1 calc R . P I 1
H96B H 0.737319 0.588023 0.407524 0.111 Uiso 0.5 1 calc R . P I 1
C95B C 0.7891(15) 0.5614(5) 0.3102(15) 0.191(10) Uiso 0.5 1 d . . P J 2
H95C H 0.851444 0.569622 0.305682 0.229 Uiso 0.5 1 calc R . P J 2
H95D H 0.792240 0.540185 0.333681 0.229 Uiso 0.5 1 calc R . P J 2
I2B I 0.92797(8) 0.20554(3) 0.17685(6) 0.0756(3) Uani 0.35 1 d . . P K 2
I2A I 0.81282(5) 0.16780(2) 0.19043(3) 0.07304(16) Uani 0.5 1 d . . P L 1
I2C I 0.8810(2) 0.18881(8) 0.17831(13) 0.0910(10) Uani 0.15 1 d . . P M 3
C91A C 0.8205(8) 0.2697(3) 0.2880(12) 0.141(6) Uani 0.6 1 d . U P A 1
H91C H 0.846393 0.262338 0.341069 0.170 Uiso 0.6 1 calc R . P A 1
H91D H 0.852771 0.259265 0.243955 0.170 Uiso 0.6 1 calc R . P A 1
C90B C 0.7588(19) 0.2734(6) 0.3242(14) 0.175(9) Uani 0.4 1 d . U P A 2
H90C H 0.734123 0.252005 0.326008 0.210 Uiso 0.4 1 calc R . P A 2
H90D H 0.788084 0.278805 0.377591 0.210 Uiso 0.4 1 calc R . P A 2
C89B C 0.689(2) 0.2964(7) 0.2975(18) 0.168(10) Uani 0.4 1 d . U P A 2
H89C H 0.670800 0.309678 0.343356 0.201 Uiso 0.4 1 calc R . P A 2
H89D H 0.634326 0.286110 0.272861 0.201 Uiso 0.4 1 calc R . P A 2
O8A O 0.7434(6) 0.3148(2) 0.2607(8) 0.106(4) Uani 0.6 1 d . U P A 1
O4B O 0.8720(10) 0.3872(6) 0.2774(11) 0.088(7) Uani 0.15 1 d . . P A 2
O3B O 0.8617(10) 0.3866(6) 0.1512(10) 0.083(7) Uani 0.15 1 d . . P A 2
O9B O 0.6375(4) 0.57775(15) 0.3247(4) 0.0721(15) Uiso 0.5 1 d . . P J 2
C94A C 0.7600(8) 0.5733(3) 0.2397(8) 0.099(4) Uiso 0.5 1 d . . P I 1
H94A H 0.787138 0.555381 0.211650 0.119 Uiso 0.5 1 calc R . P I 1
H94B H 0.768293 0.592076 0.206108 0.119 Uiso 0.5 1 calc R . P I 1
C93B C 0.6565(7) 0.5794(3) 0.2471(7) 0.083(3) Uiso 0.5 1 d . . P J 2
H93C H 0.665949 0.601452 0.232375 0.100 Uiso 0.5 1 calc R . P J 2
H93D H 0.603895 0.571564 0.213743 0.100 Uiso 0.5 1 calc R . P J 2
C96B C 0.7241(8) 0.5854(3) 0.3665(8) 0.106(4) Uiso 0.5 1 d . . P J 2
H96C H 0.725607 0.579698 0.424879 0.127 Uiso 0.5 1 calc R . P J 2
H96D H 0.740662 0.607603 0.360350 0.127 Uiso 0.5 1 calc R . P J 2
C95A C 0.8017(9) 0.5772(4) 0.3137(8) 0.107(4) Uiso 0.5 1 d . . P I 1
H95A H 0.855356 0.563397 0.319499 0.128 Uiso 0.5 1 calc R . P I 1
H95B H 0.822207 0.598979 0.320458 0.128 Uiso 0.5 1 calc R . P I 1
O1B O 0.5705(10) 0.3502(3) 0.1128(10) 0.066(4) Uani 0.4 1 d . . P A 2
O2B O 0.6951(13) 0.3556(4) 0.0500(14) 0.063(5) Uani 0.4 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O1A 2.641(11) . ?
Eu O2A 2.637(16) . ?
Eu O3A 2.659(3) . ?
Eu O4A 2.653(3) . ?
Eu O5 2.727(2) . ?
Eu O6 2.601(2) . ?
Eu O7 2.524(2) . ?
Eu O8B 2.484(16) . ?
Eu O8A 2.594(10) . ?
Eu O4B 2.684(15) . ?
Eu O3B 2.588(14) . ?
Eu O1B 2.710(16) . ?
O1A C1 1.269(12) . ?
O2A C1 1.231(15) . ?
O3A C29 1.211(4) . ?
O4A C29 1.218(4) . ?
O5 C57 1.218(4) . ?
O6 C57 1.235(4) . ?
O7 C85A 1.443(9) . ?
O7 C88A 1.314(11) . ?
O7 C85B 1.375(10) . ?
O7 C88B 1.557(9) . ?
O8B C92B 1.34(2) . ?
O8B C89B 1.51(3) . ?
N1 C17 1.443(4) . ?
N1 C2 1.341(4) . ?
N1 C3 1.379(4) . ?
N2 C2 1.335(4) . ?
N2 C4 1.383(4) . ?
N2 C5 1.452(4) . ?
N3 C45 1.456(4) . ?
N3 C30 1.338(4) . ?
N3 C31 1.377(4) . ?
N4 C33 1.458(4) . ?
N4 C30 1.343(4) . ?
N4 C32 1.386(4) . ?
N5 C73 1.451(4) . ?
N5 C58 1.333(4) . ?
N5 C59 1.387(4) . ?
N6 C61 1.442(4) . ?
N6 C58 1.342(4) . ?
N6 C60 1.384(4) . ?
C45 C46 1.391(4) . ?
C45 C53 1.386(5) . ?
C33 C34 1.385(5) . ?
C33 C41 1.388(5) . ?
C80 C79 1.379(6) . ?
C80 C81 1.391(5) . ?
C17 C18 1.389(5) . ?
C17 C25 1.388(5) . ?
C73 C74 1.387(5) . ?
C73 C81 1.396(5) . ?
C6 C10 1.399(5) . ?
C6 C7 1.520(6) . ?
C6 C5 1.391(5) . ?
C46 C50 1.394(5) . ?
C46 C47 1.520(5) . ?
C53 C52 1.395(5) . ?
C53 C54 1.523(5) . ?
C50 C51 1.365(6) . ?
C1 C2 1.520(4) . ?
C1 O1B 1.155(17) . ?
C1 O2B 1.20(2) . ?
C40 C41 1.395(5) . ?
C40 C39 1.368(6) . ?
C10 C11 1.362(6) . ?
C13 C12 1.395(5) . ?
C13 C14 1.514(5) . ?
C13 C5 1.391(5) . ?
C66 C67 1.376(5) . ?
C66 C62 1.384(5) . ?
C79 C78 1.371(6) . ?
C18 C19 1.505(5) . ?
C18 C22 1.390(5) . ?
C25 C24 1.397(6) . ?
C25 C26 1.524(6) . ?
C12 C11 1.374(6) . ?
C63 C65 1.514(5) . ?
C63 C64 1.541(5) . ?
C63 C62 1.511(5) . ?
C14 C16 1.506(6) . ?
C14 C15 1.518(7) . ?
C67 C68 1.371(6) . ?
C7 C9 1.529(5) . ?
C7 C8 1.520(6) . ?
C82 C83 1.520(6) . ?
C82 C81 1.510(5) . ?
C82 C84 1.509(6) . ?
C69 C70 1.514(6) . ?
C69 C61 1.391(5) . ?
C69 C68 1.404(6) . ?
C35 C37 1.504(6) . ?
C35 C36 1.522(6) . ?
C35 C34 1.523(5) . ?
C47 C49 1.524(5) . ?
C47 C48 1.516(5) . ?
C78 C74 1.386(5) . ?
C74 C75 1.524(5) . ?
C19 C20 1.521(6) . ?
C19 C21 1.537(6) . ?
C22 C23 1.359(7) . ?
C76 C75 1.524(6) . ?
C24 C23 1.364(7) . ?
C75 C77 1.524(6) . ?
C55 C54 1.522(6) . ?
C56 C54 1.523(6) . ?
C90A C89A 1.425(14) . ?
C90A C91A 1.457(15) . ?
C43 C42 1.509(7) . ?
C89A O8A 1.384(14) . ?
C3 C4 1.339(5) . ?
C70 C71A 1.644(12) . ?
C70 C72A 1.505(9) . ?
C70 C71B 1.341(16) . ?
C70 C72B 1.702(16) . ?
C26 C28A 1.669(13) . ?
C26 C27A 1.485(12) . ?
C26 C28B 1.35(2) . ?
C26 C27B 1.724(15) . ?
C51 C52 1.376(5) . ?
C62 C61 1.388(5) . ?
C34 C38 1.402(5) . ?
C41 C42 1.504(6) . ?
C38 C39 1.358(6) . ?
C42 C44 1.530(6) . ?
C29 C30 1.516(4) . ?
C29 O4B 1.262(17) . ?
C29 O3B 1.100(16) . ?
C31 C32 1.340(5) . ?
C91B C92B 1.18(2) . ?
C91B C90B 1.60(3) . ?
C57 C58 1.521(4) . ?
C59 C60 1.327(5) . ?
C87A C86A 1.548(17) . ?
C87A C88A 1.450(16) . ?
C85A C86A 1.471(14) . ?
C92A C91A 1.405(16) . ?
C92A O8A 1.413(13) . ?
C85B C86B 1.460(14) . ?
C86B C87B 1.409(19) . ?
C87B C88B 1.494(17) . ?
O9A C93A 1.493(11) . ?
O9A C96A 1.338(12) . ?
C94B C95B 1.53(3) . ?
C94B C93B 1.458(15) . ?
C93A C94A 1.667(16) . ?
C96A C95A 1.338(17) . ?
C95B C96B 1.71(2) . ?
C90B C89B 1.48(3) . ?
O9B C93B 1.318(12) . ?
O9B C96B 1.463(13) . ?
C94A C95A 1.350(18) . ?

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
O1A Eu O3A 147.2(3) . . ?
O1A Eu O4A 120.8(3) . . ?
O1A Eu O5 126.4(3) . . ?
O2A Eu O1A 49.4(4) . . ?
O2A Eu O3A 97.9(3) . . ?
O2A Eu O4A 92.3(4) . . ?
O2A Eu O5 157.7(3) . . ?
O3A Eu O5 84.12(11) . . ?
O4A Eu O3A 48.13(8) . . ?
O4A Eu O5 105.15(11) . . ?
O6 Eu O1A 78.6(3) . . ?
O6 Eu O2A 124.6(4) . . ?
O6 Eu O3A 132.35(11) . . ?
O6 Eu O4A 136.15(12) . . ?
O6 Eu O5 48.31(8) . . ?
O6 Eu O4B 114.5(4) . . ?
O6 Eu O1B 79.5(4) . . ?
O7 Eu O1A 96.70(16) . . ?
O7 Eu O2A 77.5(2) . . ?
O7 Eu O3A 74.30(9) . . ?
O7 Eu O4A 119.71(9) . . ?
O7 Eu O5 81.67(9) . . ?
O7 Eu O6 93.25(10) . . ?
O7 Eu O8A 169.4(2) . . ?
O7 Eu O4B 100.2(6) . . ?
O7 Eu O3B 89.3(6) . . ?
O7 Eu O1B 84.0(3) . . ?
O8B Eu O5 103.2(4) . . ?
O8B Eu O6 82.0(4) . . ?
O8B Eu O7 167.5(5) . . ?
O8B Eu O4B 92.3(8) . . ?
O8B Eu O3B 99.1(7) . . ?
O8B Eu O1B 83.8(6) . . ?
O8A Eu O1A 77.9(3) . . ?
O8A Eu O2A 104.9(4) . . ?
O8A Eu O3A 115.1(2) . . ?
O8A Eu O4A 70.7(2) . . ?
O8A Eu O5 94.2(3) . . ?
O8A Eu O6 76.8(2) . . ?
O4B Eu O5 70.7(4) . . ?
O4B Eu O1B 164.9(5) . . ?
O3B Eu O5 113.4(5) . . ?
O3B Eu O6 160.6(4) . . ?
O3B Eu O4B 46.2(5) . . ?
O3B Eu O1B 119.9(5) . . ?
O1B Eu O5 124.4(3) . . ?
C1 O1A Eu 92.8(6) . . ?
C1 O2A Eu 93.9(9) . . ?
C29 O3A Eu 92.7(2) . . ?
C29 O4A Eu 92.8(2) . . ?
C57 O5 Eu 90.07(19) . . ?
C57 O6 Eu 95.70(19) . . ?
C85A O7 Eu 118.6(4) . . ?
C88A O7 Eu 127.3(6) . . ?
C88A O7 C85A 111.8(7) . . ?
C85B O7 Eu 133.6(5) . . ?
C85B O7 C88B 104.6(6) . . ?
C88B O7 Eu 118.5(4) . . ?
C92B O8B Eu 134.9(11) . . ?
C92B O8B C89B 103.1(16) . . ?
C89B O8B Eu 121.9(14) . . ?
C2 N1 C17 126.4(3) . . ?
C2 N1 C3 109.0(3) . . ?
C3 N1 C17 124.5(3) . . ?
C2 N2 C4 109.1(3) . . ?
C2 N2 C5 125.8(3) . . ?
C4 N2 C5 125.0(3) . . ?
C30 N3 C45 127.8(2) . . ?
C30 N3 C31 109.3(3) . . ?
C31 N3 C45 122.9(2) . . ?
C30 N4 C33 125.4(2) . . ?
C30 N4 C32 109.4(3) . . ?
C32 N4 C33 125.0(3) . . ?
C58 N5 C73 126.8(3) . . ?
C58 N5 C59 109.1(3) . . ?
C59 N5 C73 123.0(3) . . ?
C58 N6 C61 126.9(3) . . ?
C58 N6 C60 108.6(3) . . ?
C60 N6 C61 124.4(3) . . ?
C46 C45 N3 118.1(3) . . ?
C53 C45 N3 117.8(3) . . ?
C53 C45 C46 124.0(3) . . ?
C34 C33 N4 117.0(3) . . ?
C34 C33 C41 124.7(3) . . ?
C41 C33 N4 118.2(3) . . ?
C79 C80 C81 121.5(4) . . ?
C18 C17 N1 117.8(3) . . ?
C25 C17 N1 118.3(3) . . ?
C25 C17 C18 123.8(3) . . ?
C74 C73 N5 116.9(3) . . ?
C74 C73 C81 124.6(3) . . ?
C81 C73 N5 118.5(3) . . ?
C10 C6 C7 120.5(4) . . ?
C5 C6 C10 116.2(4) . . ?
C5 C6 C7 123.2(3) . . ?
C45 C46 C50 116.5(3) . . ?
C45 C46 C47 122.7(3) . . ?
C50 C46 C47 120.8(3) . . ?
C45 C53 C52 116.5(3) . . ?
C45 C53 C54 123.0(3) . . ?
C52 C53 C54 120.5(3) . . ?
C51 C50 C46 121.2(3) . . ?
O1A C1 Eu 62.1(5) . . ?
O1A C1 C2 117.3(6) . . ?
O2A C1 Eu 61.8(8) . . ?
O2A C1 O1A 123.8(10) . . ?
O2A C1 C2 118.8(8) . . ?
C2 C1 Eu 178.4(2) . . ?
O1B C1 Eu 65.1(8) . . ?
O1B C1 C2 113.6(8) . . ?
O1B C1 O2B 131.9(13) . . ?
O2B C1 Eu 66.8(11) . . ?
O2B C1 C2 114.4(11) . . ?
C39 C40 C41 122.0(4) . . ?
C11 C10 C6 121.0(4) . . ?
C12 C13 C14 120.8(4) . . ?
C5 C13 C12 116.3(4) . . ?
C5 C13 C14 122.9(3) . . ?
C67 C66 C62 121.7(4) . . ?
C78 C79 C80 121.0(4) . . ?
C17 C18 C19 122.5(3) . . ?
C17 C18 C22 116.7(4) . . ?
C22 C18 C19 120.8(4) . . ?
C17 C25 C24 116.2(4) . . ?
C17 C25 C26 122.2(4) . . ?
C24 C25 C26 121.6(4) . . ?
C11 C12 C13 120.9(4) . . ?
C65 C63 C64 110.0(3) . . ?
C62 C63 C65 112.7(3) . . ?
C62 C63 C64 110.4(3) . . ?
C13 C14 C15 113.1(4) . . ?
C16 C14 C13 110.9(4) . . ?
C16 C14 C15 108.6(4) . . ?
C68 C67 C66 119.9(4) . . ?
C6 C7 C9 110.8(4) . . ?
C8 C7 C6 111.3(3) . . ?
C8 C7 C9 111.2(4) . . ?
C81 C82 C83 111.4(3) . . ?
C84 C82 C83 109.8(3) . . ?
C84 C82 C81 112.8(4) . . ?
C61 C69 C70 122.1(4) . . ?
C61 C69 C68 116.0(4) . . ?
C68 C69 C70 121.9(4) . . ?
C37 C35 C36 111.7(4) . . ?
C37 C35 C34 112.5(4) . . ?
C36 C35 C34 111.1(3) . . ?
C46 C47 C49 112.4(3) . . ?
C48 C47 C46 111.2(3) . . ?
C48 C47 C49 109.6(3) . . ?
C10 C11 C12 121.2(4) . . ?
C79 C78 C74 120.5(4) . . ?
C73 C74 C75 122.2(3) . . ?
C78 C74 C73 117.0(4) . . ?
C78 C74 C75 120.7(4) . . ?
C18 C19 C20 112.9(4) . . ?
C18 C19 C21 110.3(4) . . ?
C20 C19 C21 110.1(4) . . ?
C23 C22 C18 121.0(4) . . ?
N1 C2 C1 126.9(3) . . ?
N2 C2 N1 107.4(3) . . ?
N2 C2 C1 125.7(3) . . ?
C23 C24 C25 121.2(4) . . ?
C74 C75 C76 112.8(4) . . ?
C74 C75 C77 110.0(4) . . ?
C77 C75 C76 110.4(4) . . ?
C89A C90A C91A 106.6(7) . . ?
O8A C89A C90A 108.6(9) . . ?
C4 C3 N1 107.3(3) . . ?
C3 C4 N2 107.1(3) . . ?
C69 C70 C71A 105.2(5) . . ?
C69 C70 C72B 106.1(7) . . ?
C72A C70 C69 113.3(5) . . ?
C72A C70 C71A 105.5(6) . . ?
C71B C70 C69 119.0(8) . . ?
C71B C70 C72B 111.3(12) . . ?
C25 C26 C28A 101.9(6) . . ?
C25 C26 C27B 114.5(6) . . ?
C27A C26 C25 105.6(5) . . ?
C27A C26 C28A 103.6(8) . . ?
C28B C26 C25 127.8(9) . . ?
C28B C26 C27B 109.0(11) . . ?
C80 C81 C73 115.5(3) . . ?
C80 C81 C82 121.9(3) . . ?
C73 C81 C82 122.6(3) . . ?
C50 C51 C52 120.6(3) . . ?
C6 C5 N2 117.5(3) . . ?
C6 C5 C13 124.3(3) . . ?
C13 C5 N2 118.1(3) . . ?
C51 C52 C53 121.1(4) . . ?
C66 C62 C63 121.4(3) . . ?
C66 C62 C61 116.8(3) . . ?
C61 C62 C63 121.8(3) . . ?
C33 C34 C35 122.5(3) . . ?
C33 C34 C38 116.3(3) . . ?
C38 C34 C35 121.1(4) . . ?
C33 C41 C40 115.2(4) . . ?
C33 C41 C42 122.9(3) . . ?
C40 C41 C42 121.9(4) . . ?
C69 C61 N6 117.6(3) . . ?
C62 C61 N6 118.4(3) . . ?
C62 C61 C69 124.0(3) . . ?
C39 C38 C34 120.9(4) . . ?
C43 C42 C44 109.8(4) . . ?
C41 C42 C43 111.6(4) . . ?
C41 C42 C44 112.0(4) . . ?
C53 C54 C56 110.0(4) . . ?
C55 C54 C53 111.1(3) . . ?
C55 C54 C56 111.8(4) . . ?
C38 C39 C40 120.7(4) . . ?
C22 C23 C24 121.1(4) . . ?
O3A C29 Eu 63.29(18) . . ?
O3A C29 O4A 126.3(3) . . ?
O3A C29 C30 117.7(3) . . ?
O4A C29 Eu 63.02(17) . . ?
O4A C29 C30 116.0(3) . . ?
C30 C29 Eu 179.0(2) . . ?
O4B C29 Eu 64.5(7) . . ?
O4B C29 C30 115.9(7) . . ?
O3B C29 Eu 59.2(8) . . ?
O3B C29 C30 120.7(8) . . ?
O3B C29 O4B 122.6(11) . . ?
C67 C68 C69 121.6(4) . . ?
N3 C30 N4 107.0(2) . . ?
N3 C30 C29 126.3(3) . . ?
N4 C30 C29 126.7(2) . . ?
C32 C31 N3 107.8(3) . . ?
C31 C32 N4 106.5(3) . . ?
C92B C91B C90B 109.4(19) . . ?
O5 C57 Eu 65.88(17) . . ?
O5 C57 O6 125.8(3) . . ?
O5 C57 C58 118.0(3) . . ?
O6 C57 Eu 60.02(16) . . ?
O6 C57 C58 116.2(3) . . ?
C58 C57 Eu 175.3(2) . . ?
N5 C58 N6 107.5(3) . . ?
N5 C58 C57 126.8(3) . . ?
N6 C58 C57 125.7(3) . . ?
C60 C59 N5 107.1(3) . . ?
C59 C60 N6 107.7(3) . . ?
C88A C87A C86A 104.9(11) . . ?
O7 C85A C86A 107.0(8) . . ?
C91A C92A O8A 108.2(9) . . ?
C85A C86A C87A 104.0(8) . . ?
O7 C88A C87A 111.3(10) . . ?
C91B C92B O8B 108.5(18) . . ?
O7 C85B C86B 109.2(8) . . ?
C87B C86B C85B 108.0(10) . . ?
C86B C87B C88B 103.6(10) . . ?
C87B C88B O7 106.0(8) . . ?
C96A O9A C93A 111.5(7) . . ?
C93B C94B C95B 101.1(12) . . ?
O9A C93A C94A 94.8(7) . . ?
O9A C96A C95A 115.5(11) . . ?
C94B C95B C96B 101.8(14) . . ?
C92A C91A C90A 107.0(9) . . ?
C89B C90B C91B 97.8(17) . . ?
C90B C89B O8B 102(2) . . ?
C89A O8A Eu 124.0(8) . . ?
C89A O8A C92A 109.0(10) . . ?
C92A O8A Eu 126.8(6) . . ?
C29 O4B Eu 90.4(8) . . ?
C29 O3B Eu 99.5(9) . . ?
C93B O9B C96B 103.1(8) . . ?
C95A C94A C93A 109.4(11) . . ?
O9B C93B C94B 112.9(10) . . ?
O9B C96B C95B 96.1(11) . . ?
C96A C95A C94A 107.7(12) . . ?
C1 O1B Eu 92.1(9) . . ?
C1 O2B Eu 89.4(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 622.0 109.8 'C5 H12'
2 0.500 0.000 1.000 622.0 109.8 'C5 H12'
3 0.250 0.463 0.925 7.3 0.0 ?
4 0.250 0.963 0.575 7.3 0.0 ?
5 0.750 0.037 0.425 7.3 0.0 ?
6 0.750 0.537 0.075 7.3 0.0 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_txs247-2
_database_code_depnum_ccdc_archive 'CCDC 1872495'
_audit_update_record             
;
2018-11-13 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H124 N6 O8 Yb, 2(I), C4 H8 O, 1[C5H12]'
_chemical_formula_sum            'C101 H144 I2 N6 O9 Yb'
_chemical_formula_weight         2013.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6152(2)
_cell_length_b                   42.7426(6)
_cell_length_c                   16.4556(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.2950(10)
_cell_angle_gamma                90
_cell_volume                     10271.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    81219
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      1.33
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    1.56
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orange brown'
_exptl_crystal_colour_modifier   orange
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4160
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.327
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74123
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.611
_diffrn_reflns_theta_max         25.611
_diffrn_reflns_theta_min         1.327
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
 291 frames, detector distance = 135 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15079
_reflns_number_total             19227
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         19227
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+5.5290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26B-C25
 1.52 with sigma of 0.02
 C26B-C27B = C28B-C26B = C28A-C26A = C27A-C26A
 1.54 with sigma of 0.02
 C54B-C53 = C54A-C53
 1.52 with sigma of 0.02
 C55B-C54B = C56B-C54B = C54A-C55A = C54A-C56A
 1.54 with sigma of 0.02
 O8B-C92B
 1.44 with sigma of 0.02
 C92B-C91B
 1.535 with sigma of 0.02
 O8A-C92A = O8B-C92B = O8A-C89A = O8B-C89B
 1.44 with sigma of 0.02
 C92B-C91B = C91B-C90 = C89B-C90
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C25 \\sim C26B \\sim C27B \\sim C28B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
O8A \\sim C89A \\sim C90 \\sim C91A \\sim C92A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C53 \\sim C54B \\sim C55B \\sim C56B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C53 \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C85B \\sim C86B \\sim C87B \\sim C88B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
O8B \\sim C89B \\sim C90 \\sim C91B \\sim C92B: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
O8A \\sim O8B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O9A \\sim C93A \\sim C94A \\sim C95A \\sim C96A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
C93B \\sim C94B \\sim C95B \\sim C96B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C25, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O8A, C89A, C90, C91A, C92A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54B, C55B, C56B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85B, C86B, C87B, C88B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O9A, C93A, C94A, C95A, C96A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C93B, C94B, C95B, C96B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O5A(0.85) O5B(0.15) O6A(0.85) O6B(0.15) O8A(0.6) O8B(0.4)
 C26A(0.6) H26A(0.6) C26B(0.4) H26B(0.4) C27A(0.6) H27A(0.6) H27B(0.6)
 H27C(0.6) C27B(0.4) H27D(0.4) H27E(0.4) H27F(0.4) C28A(0.6) H28A(0.6)
 H28B(0.6) H28C(0.6) C28B(0.4) H28D(0.4) H28E(0.4) H28F(0.4) C54A(0.6)
 H54A(0.6) C54B(0.4) H54B(0.4) C55A(0.6) H55A(0.6) H55B(0.6) H55C(0.6)
 C55B(0.4) H55D(0.4) H55E(0.4) H55F(0.4) C56A(0.6) H56A(0.6) H56B(0.6)
 H56C(0.6) C56B(0.4) H56D(0.4) H56E(0.4) H56F(0.4) C85A(0.6) H85A(0.6)
 H85B(0.6) C85B(0.4) H85C(0.4) H85D(0.4) C86A(0.6) H86A(0.6) H86B(0.6)
 C86B(0.4) H86C(0.4) H86D(0.4) C87A(0.6) H87A(0.6) H87B(0.6) C87B(0.4)
 H87C(0.4) H87D(0.4) C88A(0.6) H88A(0.6) H88B(0.6) C88B(0.4) H88C(0.4)
 H88D(0.4) C89A(0.6) H89A(0.6) H89B(0.6) C89B(0.4) H89C(0.4) H89D(0.4)
 H90A(0.6) H90B(0.6) H90C(0.4) H90D(0.4) C91A(0.6) H91A(0.6) H91B(0.6)
 C91B(0.4) H91C(0.4) H91D(0.4) C92A(0.6) H92A(0.6) H92B(0.6) C92B(0.4)
 H92C(0.4) H92D(0.4) I2A(0.45) I2C(0.25) I2B(0.3) O9A(0.5) O9B(0.5) C93A(0.5)
 H93A(0.5) H93B(0.5) C93B(0.5) H93C(0.5) H93D(0.5) C94A(0.5) H94A(0.5)
 H94B(0.5) C94B(0.5) H94C(0.5) H94D(0.5) C95A(0.5) H95A(0.5) H95B(0.5)
 C95B(0.5) H95C(0.5) H95D(0.5) C96A(0.5) H96A(0.5) H96B(0.5) C96B(0.5)
 H96C(0.5) H96D(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C19(H19), C26A(H26A), C26B(H26B), C35(H35), C42(H42),
 C47(H47), C54A(H54A), C54B(H54B), C63(H63), C70(H70), C75(H75), C82(H82)
6.b Secondary CH2 refined with riding coordinates:
 C85A(H85A,H85B), C85B(H85C,H85D), C86A(H86A,H86B), C86B(H86C,H86D), C87A(H87A,
 H87B), C87B(H87C,H87D), C88A(H88A,H88B), C88B(H88C,H88D), C89A(H89A,H89B),
 C89B(H89C,H89D), C90(H90A,H90B), C90(H90C,H90D), C91A(H91A,H91B), C91B(H91C,
 H91D), C92A(H92A,H92B), C92B(H92C,H92D), C93A(H93A,H93B), C93B(H93C,H93D),
 C94A(H94A,H94B), C94B(H94C,H94D), C95A(H95A,H95B), C95B(H95C,H95D), C96A(H96A,
 H96B), C96B(H96C,H96D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24),
 C31(H31), C32(H32), C38(H38), C39(H39), C40(H40), C50(H50), C51(H51), C52(H52),
  C59(H59), C60(H60), C66(H66), C67(H67), C68(H68), C78(H78), C79(H79), C80(H80)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,
 H27F), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F),
 C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.70689(2) 0.62871(2) 0.71482(2) 0.03245(5) Uani 1 1 d . . . . .
O1 O 0.6934(2) 0.63881(8) 0.55926(16) 0.0720(8) Uani 1 1 d . . . . .
O2 O 0.5800(2) 0.65567(8) 0.62821(18) 0.0793(10) Uani 1 1 d . . . . .
O3 O 0.5825(2) 0.63501(9) 0.81343(17) 0.0806(10) Uani 1 1 d . . . . .
O4 O 0.6968(2) 0.60919(8) 0.86800(18) 0.0736(8) Uani 1 1 d . . . . .
O5A O 0.8771(2) 0.63955(7) 0.7105(3) 0.0779(12) Uani 0.85 1 d . . P A 1
O5B O 0.8673(13) 0.6129(7) 0.7795(13) 0.087(7) Uani 0.15 1 d . . P A 2
O6A O 0.8439(2) 0.59056(7) 0.7140(3) 0.0781(12) Uani 0.85 1 d . . P A 1
O6B O 0.8578(12) 0.6160(7) 0.6491(12) 0.084(7) Uani 0.15 1 d . . P A 2
O7 O 0.64563(18) 0.57823(5) 0.67489(16) 0.0561(7) Uani 1 1 d . . . . .
O8A O 0.7367(6) 0.6830(2) 0.7585(7) 0.079(3) Uani 0.6 1 d D U P A 1
O8B O 0.7255(16) 0.6825(4) 0.7492(12) 0.119(6) Uani 0.4 1 d D U P A 2
N1 N 0.52354(19) 0.64389(6) 0.43306(16) 0.0405(6) Uani 1 1 d . . . . .
N2 N 0.5626(2) 0.69137(6) 0.46180(18) 0.0488(7) Uani 1 1 d . . . . .
N3 N 0.5360(2) 0.64026(7) 0.99264(17) 0.0462(7) Uani 1 1 d . . . . .
N4 N 0.5460(2) 0.59003(7) 0.98316(17) 0.0482(7) Uani 1 1 d . . . . .
N5 N 1.06781(18) 0.62132(6) 0.74064(18) 0.0415(6) Uani 1 1 d . . . . .
N6 N 1.03513(19) 0.57852(6) 0.67609(19) 0.0461(7) Uani 1 1 d . . . . .
C1 C 0.6187(2) 0.65087(7) 0.5654(2) 0.0388(7) Uani 1 1 d . . . . .
C2 C 0.5691(2) 0.66172(7) 0.4880(2) 0.0398(7) Uani 1 1 d . . . . .
C3 C 0.4883(2) 0.66273(8) 0.3708(2) 0.0482(8) Uani 1 1 d . . . . .
H3 H 0.452846 0.655999 0.324417 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5134(3) 0.69200(8) 0.3881(2) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.500018 0.709984 0.355820 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6066(3) 0.71839(7) 0.5000(2) 0.0504(9) Uani 1 1 d . . . . .
C6 C 0.5556(3) 0.73637(8) 0.5527(2) 0.0549(10) Uani 1 1 d . . . . .
C7 C 0.4586(3) 0.72835(9) 0.5741(3) 0.0683(12) Uani 1 1 d . . . . .
H7 H 0.451146 0.705130 0.570540 0.082 Uiso 1 1 calc R . . . .
C8 C 0.3905(4) 0.74329(15) 0.5132(4) 0.1052(19) Uani 1 1 d . . . . .
H8A H 0.391997 0.766081 0.519731 0.158 Uiso 1 1 calc GR . . . .
H8B H 0.328737 0.735579 0.522899 0.158 Uiso 1 1 calc GR . . . .
H8C H 0.406963 0.737834 0.457827 0.158 Uiso 1 1 calc GR . . . .
C9 C 0.4341(4) 0.73856(14) 0.6582(3) 0.0971(17) Uani 1 1 d . . . . .
H9A H 0.479487 0.730348 0.698180 0.146 Uiso 1 1 calc GR . . . .
H9B H 0.373341 0.730496 0.670233 0.146 Uiso 1 1 calc GR . . . .
H9C H 0.433585 0.761461 0.660951 0.146 Uiso 1 1 calc GR . . . .
C10 C 0.5988(3) 0.76271(8) 0.5853(3) 0.0612(10) Uani 1 1 d . . . . .
H10 H 0.566452 0.775966 0.620522 0.073 Uiso 1 1 calc R . . . .
C11 C 0.6874(3) 0.76998(9) 0.5675(3) 0.0671(12) Uani 1 1 d . . . . .
H11 H 0.715551 0.788059 0.590943 0.081 Uiso 1 1 calc R . . . .
C12 C 0.7354(3) 0.75151(9) 0.5166(3) 0.0651(12) Uani 1 1 d . . . . .
H12 H 0.797168 0.756608 0.506368 0.078 Uiso 1 1 calc R . . . .
C13 C 0.6951(3) 0.72516(8) 0.4793(3) 0.0559(10) Uani 1 1 d . . . . .
C14 C 0.7470(3) 0.70649(10) 0.4184(3) 0.0659(11) Uani 1 1 d . . . . .
H14 H 0.708591 0.687945 0.402474 0.079 Uiso 1 1 calc R . . . .
C15 C 0.8381(4) 0.69427(14) 0.4550(4) 0.0947(17) Uani 1 1 d . . . . .
H15A H 0.876436 0.711958 0.472981 0.142 Uiso 1 1 calc GR . . . .
H15B H 0.869636 0.682239 0.413893 0.142 Uiso 1 1 calc GR . . . .
H15C H 0.826418 0.680773 0.501644 0.142 Uiso 1 1 calc GR . . . .
C16 C 0.7629(4) 0.72513(12) 0.3419(3) 0.0821(14) Uani 1 1 d . . . . .
H16A H 0.703810 0.731003 0.316071 0.123 Uiso 1 1 calc GR . . . .
H16B H 0.797329 0.712380 0.304234 0.123 Uiso 1 1 calc GR . . . .
H16C H 0.797845 0.744066 0.356055 0.123 Uiso 1 1 calc GR . . . .
C17 C 0.5085(2) 0.61039(7) 0.43711(19) 0.0421(8) Uani 1 1 d . . . . .
C18 C 0.5679(3) 0.59150(8) 0.3951(2) 0.0510(9) Uani 1 1 d . . . . .
C19 C 0.6447(3) 0.60396(11) 0.3465(2) 0.0658(11) Uani 1 1 d . . . . .
H19 H 0.658259 0.625672 0.366165 0.079 Uiso 1 1 calc R . . . .
C20 C 0.6158(4) 0.60620(19) 0.2568(3) 0.121(2) Uani 1 1 d . . . . .
H20A H 0.667242 0.613893 0.226002 0.182 Uiso 1 1 calc GR . . . .
H20B H 0.564079 0.620682 0.249994 0.182 Uiso 1 1 calc GR . . . .
H20C H 0.597466 0.585465 0.236600 0.182 Uiso 1 1 calc GR . . . .
C21 C 0.7328(4) 0.58507(15) 0.3573(4) 0.1045(19) Uani 1 1 d . . . . .
H21A H 0.747806 0.582269 0.415382 0.157 Uiso 1 1 calc GR . . . .
H21B H 0.782796 0.596241 0.331913 0.157 Uiso 1 1 calc GR . . . .
H21C H 0.724418 0.564561 0.331414 0.157 Uiso 1 1 calc GR . . . .
C22 C 0.5510(3) 0.55937(9) 0.3981(3) 0.0674(12) Uani 1 1 d . . . . .
H22 H 0.588856 0.545478 0.369429 0.081 Uiso 1 1 calc R . . . .
C23 C 0.4819(4) 0.54768(9) 0.4408(3) 0.0734(13) Uani 1 1 d . . . . .
H23 H 0.472714 0.525682 0.442215 0.088 Uiso 1 1 calc R . . . .
C24 C 0.4248(3) 0.56678(11) 0.4821(3) 0.0737(13) Uani 1 1 d . . . . .
H24 H 0.377070 0.557885 0.512036 0.088 Uiso 1 1 calc R . . . .
C25 C 0.4360(3) 0.59941(9) 0.4807(2) 0.0544(9) Uani 1 1 d D U . . .
C26A C 0.3746(9) 0.6183(3) 0.5298(8) 0.062(3) Uani 0.6 1 d D . P B 1
H26A H 0.387891 0.640934 0.520992 0.075 Uiso 0.6 1 calc R . P B 1
C26B C 0.3695(13) 0.6257(5) 0.5151(11) 0.066(4) Uani 0.4 1 d D U P B 2
H26B H 0.402497 0.646084 0.511839 0.079 Uiso 0.4 1 calc R . P B 2
C27A C 0.3873(9) 0.6108(3) 0.6210(6) 0.070(3) Uani 0.6 1 d D . P B 1
H27A H 0.372719 0.588735 0.630303 0.105 Uiso 0.6 1 calc GR . P B 1
H27B H 0.346402 0.624033 0.651862 0.105 Uiso 0.6 1 calc GR . P B 1
H27C H 0.450974 0.614848 0.638955 0.105 Uiso 0.6 1 calc GR . P B 1
C27B C 0.3514(16) 0.6200(5) 0.6052(10) 0.087(5) Uani 0.4 1 d D U P B 2
H27D H 0.330530 0.598413 0.612456 0.130 Uiso 0.4 1 calc GR . P B 2
H27E H 0.304170 0.634504 0.622599 0.130 Uiso 0.4 1 calc GR . P B 2
H27F H 0.408006 0.623406 0.637930 0.130 Uiso 0.4 1 calc GR . P B 2
C28A C 0.2764(6) 0.6114(3) 0.5001(6) 0.082(3) Uani 0.6 1 d D . P B 1
H28A H 0.270774 0.614220 0.441059 0.122 Uiso 0.6 1 calc GR . P B 1
H28B H 0.234564 0.625762 0.526526 0.122 Uiso 0.6 1 calc GR . P B 1
H28C H 0.260709 0.589782 0.513838 0.122 Uiso 0.6 1 calc GR . P B 1
C28B C 0.2771(12) 0.6296(5) 0.4680(12) 0.121(7) Uani 0.4 1 d D U P B 2
H28D H 0.286818 0.640332 0.416427 0.182 Uiso 0.4 1 calc GR . P B 2
H28E H 0.235689 0.642011 0.500516 0.182 Uiso 0.4 1 calc GR . P B 2
H28F H 0.250063 0.608975 0.457075 0.182 Uiso 0.4 1 calc GR . P B 2
C29 C 0.6212(2) 0.62049(7) 0.8696(2) 0.0412(7) Uani 1 1 d . . . . .
C30 C 0.5685(2) 0.61686(8) 0.9472(2) 0.0415(7) Uani 1 1 d . . . . .
C31 C 0.4920(3) 0.62750(10) 1.0578(2) 0.0576(10) Uani 1 1 d . . . . .
H31 H 0.462545 0.638725 1.099142 0.069 Uiso 1 1 calc R . . . .
C32 C 0.4989(3) 0.59649(10) 1.0517(2) 0.0595(10) Uani 1 1 d . . . . .
H32 H 0.475384 0.581556 1.088204 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5528(3) 0.55880(8) 0.9483(2) 0.0490(9) Uani 1 1 d . . . . .
C34 C 0.4767(3) 0.54800(9) 0.9027(2) 0.0558(9) Uani 1 1 d . . . . .
C35 C 0.3916(3) 0.56797(11) 0.8872(3) 0.0757(13) Uani 1 1 d . . . . .
H35 H 0.392718 0.585123 0.928565 0.091 Uiso 1 1 calc R . . . .
C36 C 0.3031(3) 0.54962(13) 0.8956(4) 0.0931(16) Uani 1 1 d . . . . .
H36A H 0.296630 0.534287 0.851503 0.140 Uiso 1 1 calc GR . . . .
H36B H 0.250922 0.564039 0.892778 0.140 Uiso 1 1 calc GR . . . .
H36C H 0.304750 0.538721 0.948090 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.3929(4) 0.58299(11) 0.8035(3) 0.0938(18) Uani 1 1 d . . . . .
H37A H 0.449557 0.595004 0.798850 0.141 Uiso 1 1 calc GR . . . .
H37B H 0.340132 0.596988 0.796021 0.141 Uiso 1 1 calc GR . . . .
H37C H 0.389848 0.566653 0.761694 0.141 Uiso 1 1 calc GR . . . .
C38 C 0.4838(3) 0.51821(9) 0.8699(3) 0.0634(11) Uani 1 1 d . . . . .
H38 H 0.434210 0.509910 0.837554 0.076 Uiso 1 1 calc R . . . .
C39 C 0.5614(3) 0.50062(9) 0.8834(3) 0.0645(11) Uani 1 1 d . . . . .
H39 H 0.565225 0.480285 0.860529 0.077 Uiso 1 1 calc R . . . .
C40 C 0.6335(3) 0.51227(9) 0.9300(3) 0.0625(11) Uani 1 1 d . . . . .
H40 H 0.686231 0.499545 0.939130 0.075 Uiso 1 1 calc R . . . .
C41 C 0.6325(3) 0.54177(9) 0.9640(2) 0.0534(9) Uani 1 1 d . . . . .
C42 C 0.7111(3) 0.55421(10) 1.0180(3) 0.0646(11) Uani 1 1 d . . . . .
H42 H 0.708109 0.577570 1.016027 0.078 Uiso 1 1 calc R . . . .
C43 C 0.7006(3) 0.54444(13) 1.1056(3) 0.0848(15) Uani 1 1 d . . . . .
H43A H 0.638560 0.549440 1.122068 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.745333 0.555683 1.140570 0.127 Uiso 1 1 calc GR . . . .
H43C H 0.711030 0.521866 1.110792 0.127 Uiso 1 1 calc GR . . . .
C44 C 0.8041(4) 0.54464(15) 0.9907(4) 0.1000(18) Uani 1 1 d . . . . .
H44A H 0.808340 0.521760 0.990037 0.150 Uiso 1 1 calc GR . . . .
H44B H 0.851372 0.553141 1.028390 0.150 Uiso 1 1 calc GR . . . .
H44C H 0.813022 0.552787 0.935928 0.150 Uiso 1 1 calc GR . . . .
C45 C 0.5403(3) 0.67344(8) 0.9758(2) 0.0483(8) Uani 1 1 d . . . . .
C46 C 0.4749(3) 0.68618(8) 0.9223(2) 0.0482(8) Uani 1 1 d . . . . .
C47 C 0.3988(3) 0.66651(9) 0.8834(2) 0.0547(9) Uani 1 1 d . . . . .
H47 H 0.417765 0.644074 0.887856 0.066 Uiso 1 1 calc R . . . .
C48 C 0.3822(4) 0.67388(11) 0.7938(3) 0.0775(13) Uani 1 1 d . . . . .
H48A H 0.359857 0.695401 0.787777 0.116 Uiso 1 1 calc GR . . . .
H48B H 0.336445 0.659394 0.770246 0.116 Uiso 1 1 calc GR . . . .
H48C H 0.439619 0.671600 0.765602 0.116 Uiso 1 1 calc GR . . . .
C49 C 0.3116(3) 0.67038(13) 0.9293(3) 0.0834(14) Uani 1 1 d . . . . .
H49A H 0.324233 0.665911 0.987122 0.125 Uiso 1 1 calc GR . . . .
H49B H 0.264983 0.655837 0.907500 0.125 Uiso 1 1 calc GR . . . .
H49C H 0.289275 0.691902 0.923127 0.125 Uiso 1 1 calc GR . . . .
C50 C 0.4802(3) 0.71818(9) 0.9085(3) 0.0603(10) Uani 1 1 d . . . . .
H50 H 0.437582 0.727781 0.871170 0.072 Uiso 1 1 calc R . . . .
C51 C 0.5458(3) 0.73611(10) 0.9477(3) 0.0685(12) Uani 1 1 d . . . . .
H51 H 0.547750 0.757990 0.937801 0.082 Uiso 1 1 calc R . . . .
C52 C 0.6087(3) 0.72278(11) 1.0011(3) 0.0741(13) Uani 1 1 d . . . . .
H52 H 0.653802 0.735616 1.027707 0.089 Uiso 1 1 calc R . . . .
C53 C 0.6079(3) 0.69069(10) 1.0173(2) 0.0618(10) Uani 1 1 d D U . . .
C54A C 0.6828(10) 0.6771(5) 1.0728(9) 0.083(5) Uani 0.6 1 d D U P C 1
H54A H 0.658229 0.657068 1.094491 0.099 Uiso 0.6 1 calc R . P C 1
C54B C 0.6665(15) 0.6739(7) 1.0826(12) 0.075(5) Uani 0.4 1 d D U P C 2
H54B H 0.651602 0.651069 1.080708 0.091 Uiso 0.4 1 calc R . P C 2
C55A C 0.7059(8) 0.6974(3) 1.1455(8) 0.101(4) Uani 0.6 1 d D U P C 1
H55A H 0.741466 0.715530 1.128444 0.151 Uiso 0.6 1 calc GR . P C 1
H55B H 0.742024 0.685321 1.185914 0.151 Uiso 0.6 1 calc GR . P C 1
H55C H 0.649264 0.704596 1.169390 0.151 Uiso 0.6 1 calc GR . P C 1
C55B C 0.6512(18) 0.6863(7) 1.1691(11) 0.163(11) Uani 0.4 1 d D U P C 2
H55D H 0.679558 0.706913 1.175653 0.244 Uiso 0.4 1 calc GR . P C 2
H55E H 0.678859 0.671770 1.209164 0.244 Uiso 0.4 1 calc GR . P C 2
H55F H 0.585313 0.687910 1.177403 0.244 Uiso 0.4 1 calc GR . P C 2
C56A C 0.7664(9) 0.6686(4) 1.0265(8) 0.118(5) Uani 0.6 1 d D U P C 1
H56A H 0.748543 0.654676 0.981344 0.176 Uiso 0.6 1 calc GR . P C 1
H56B H 0.810926 0.657998 1.063052 0.176 Uiso 0.6 1 calc GR . P C 1
H56C H 0.793860 0.687680 1.005134 0.176 Uiso 0.6 1 calc GR . P C 1
C56B C 0.7677(15) 0.6781(8) 1.0675(17) 0.177(12) Uani 0.4 1 d D U P C 2
H56D H 0.777673 0.676233 1.009194 0.266 Uiso 0.4 1 calc GR . P C 2
H56E H 0.803069 0.661931 1.097103 0.266 Uiso 0.4 1 calc GR . P C 2
H56F H 0.787673 0.698804 1.086634 0.266 Uiso 0.4 1 calc GR . P C 2
C57 C 0.8978(2) 0.61206(7) 0.7110(2) 0.0397(7) Uani 1 1 d . . . . .
C58 C 0.9984(2) 0.60422(7) 0.7084(2) 0.0400(7) Uani 1 1 d . . . . .
C59 C 1.1492(2) 0.60591(9) 0.7291(2) 0.0511(9) Uani 1 1 d . . . . .
H59 H 1.208518 0.612789 0.746789 0.061 Uiso 1 1 calc R . . . .
C60 C 1.1294(2) 0.57942(9) 0.6882(3) 0.0544(9) Uani 1 1 d . . . . .
H60 H 1.171849 0.564219 0.670915 0.065 Uiso 1 1 calc R . . . .
C61 C 0.9860(2) 0.55509(8) 0.6281(2) 0.0478(9) Uani 1 1 d . . . . .
C62 C 0.9693(3) 0.56117(8) 0.5470(3) 0.0540(9) Uani 1 1 d . . . . .
C63 C 1.0058(3) 0.59023(9) 0.5053(3) 0.0631(11) Uani 1 1 d . . . . .
H63 H 1.052149 0.599949 0.543962 0.076 Uiso 1 1 calc R . . . .
C64 C 0.9322(4) 0.61449(13) 0.4881(4) 0.1006(18) Uani 1 1 d . . . . .
H64A H 0.885118 0.605768 0.450537 0.151 Uiso 1 1 calc GR . . . .
H64B H 0.959341 0.633018 0.463635 0.151 Uiso 1 1 calc GR . . . .
H64C H 0.904291 0.620394 0.539111 0.151 Uiso 1 1 calc GR . . . .
C65 C 1.0553(5) 0.58176(14) 0.4291(4) 0.114(2) Uani 1 1 d . . . . .
H65A H 1.105551 0.567320 0.443042 0.170 Uiso 1 1 calc GR . . . .
H65B H 1.079910 0.600771 0.404840 0.170 Uiso 1 1 calc GR . . . .
H65C H 1.012261 0.571708 0.389987 0.170 Uiso 1 1 calc GR . . . .
C66 C 0.9175(3) 0.53888(10) 0.5029(3) 0.0668(12) Uani 1 1 d . . . . .
H66 H 0.902505 0.542449 0.446995 0.080 Uiso 1 1 calc R . . . .
C67 C 0.8882(3) 0.51217(10) 0.5390(4) 0.0739(14) Uani 1 1 d . . . . .
H67 H 0.851672 0.497606 0.508450 0.089 Uiso 1 1 calc R . . . .
C68 C 0.9110(3) 0.50630(10) 0.6185(4) 0.0748(13) Uani 1 1 d . . . . .
H68 H 0.892370 0.487097 0.641732 0.090 Uiso 1 1 calc R . . . .
C69 C 0.9607(3) 0.52742(9) 0.6669(3) 0.0620(11) Uani 1 1 d . . . . .
C70 C 0.9860(4) 0.52058(11) 0.7546(3) 0.0843(15) Uani 1 1 d . . . . .
H70 H 1.021691 0.538833 0.776950 0.101 Uiso 1 1 calc R . . . .
C71 C 0.9032(6) 0.5166(2) 0.8049(5) 0.162(4) Uani 1 1 d . . . . .
H71A H 0.860713 0.533972 0.794267 0.243 Uiso 1 1 calc GR . . . .
H71B H 0.922063 0.516301 0.862683 0.243 Uiso 1 1 calc GR . . . .
H71C H 0.872688 0.496791 0.790431 0.243 Uiso 1 1 calc GR . . . .
C72 C 1.0458(4) 0.49179(15) 0.7643(4) 0.113(2) Uani 1 1 d . . . . .
H72A H 1.011189 0.473340 0.745435 0.169 Uiso 1 1 calc GR . . . .
H72B H 1.064553 0.489148 0.821692 0.169 Uiso 1 1 calc GR . . . .
H72C H 1.100171 0.494231 0.731940 0.169 Uiso 1 1 calc GR . . . .
C73 C 1.0632(2) 0.65082(7) 0.7845(2) 0.0417(8) Uani 1 1 d . . . . .
C74 C 1.0791(3) 0.67814(8) 0.7418(2) 0.0517(9) Uani 1 1 d . . . . .
C75 C 1.0952(3) 0.67884(10) 0.6515(3) 0.0631(11) Uani 1 1 d . . . . .
H75 H 1.100928 0.656711 0.632635 0.076 Uiso 1 1 calc R . . . .
C76 C 1.0138(4) 0.69348(17) 0.6045(3) 0.109(2) Uani 1 1 d . . . . .
H76A H 1.005403 0.715049 0.622985 0.164 Uiso 1 1 calc GR . . . .
H76B H 0.958361 0.681344 0.614198 0.164 Uiso 1 1 calc GR . . . .
H76C H 1.025313 0.693431 0.546281 0.164 Uiso 1 1 calc GR . . . .
C77 C 1.1824(3) 0.69584(13) 0.6316(3) 0.0846(15) Uani 1 1 d . . . . .
H77A H 1.192000 0.694218 0.573112 0.127 Uiso 1 1 calc GR . . . .
H77B H 1.234366 0.686384 0.661969 0.127 Uiso 1 1 calc GR . . . .
H77C H 1.177255 0.717930 0.646705 0.127 Uiso 1 1 calc GR . . . .
C78 C 1.0784(3) 0.70606(9) 0.7868(3) 0.0652(12) Uani 1 1 d . . . . .
H78 H 1.087602 0.725442 0.760132 0.078 Uiso 1 1 calc R . . . .
C79 C 1.0648(3) 0.70574(10) 0.8688(3) 0.0678(12) Uani 1 1 d . . . . .
H79 H 1.066157 0.724835 0.898395 0.081 Uiso 1 1 calc R . . . .
C80 C 1.0491(3) 0.67809(10) 0.9087(3) 0.0613(10) Uani 1 1 d . . . . .
H80 H 1.038689 0.678379 0.965301 0.074 Uiso 1 1 calc R . . . .
C81 C 1.0482(2) 0.64966(9) 0.8672(2) 0.0500(9) Uani 1 1 d . . . . .
C82 C 1.0318(3) 0.61937(11) 0.9120(3) 0.0683(11) Uani 1 1 d . . . . .
H82 H 1.033033 0.601922 0.871571 0.082 Uiso 1 1 calc R . . . .
C83 C 1.1053(4) 0.61303(13) 0.9771(3) 0.0883(15) Uani 1 1 d . . . . .
H83A H 1.165190 0.612366 0.952480 0.132 Uiso 1 1 calc GR . . . .
H83B H 1.093305 0.592894 1.003119 0.132 Uiso 1 1 calc GR . . . .
H83C H 1.104962 0.629706 1.017959 0.132 Uiso 1 1 calc GR . . . .
C84 C 0.9385(4) 0.61927(18) 0.9493(5) 0.129(3) Uani 1 1 d . . . . .
H84A H 0.933948 0.637097 0.986329 0.194 Uiso 1 1 calc GR . . . .
H84B H 0.930605 0.599762 0.979501 0.194 Uiso 1 1 calc GR . . . .
H84C H 0.890612 0.620874 0.906028 0.194 Uiso 1 1 calc GR . . . .
C85A C 0.6824(6) 0.56191(19) 0.5997(6) 0.054(2) Uani 0.6 1 d . . P D 1
H85A H 0.650765 0.569764 0.549436 0.065 Uiso 0.6 1 calc R . P D 1
H85B H 0.748942 0.565595 0.596066 0.065 Uiso 0.6 1 calc R . P D 1
C85B C 0.6344(16) 0.5678(4) 0.6018(11) 0.108(6) Uani 0.4 1 d . U P D 2
H85C H 0.687574 0.573894 0.569863 0.129 Uiso 0.4 1 calc R . P D 2
H85D H 0.578936 0.577331 0.575825 0.129 Uiso 0.4 1 calc R . P D 2
C86A C 0.6630(7) 0.5277(3) 0.6114(8) 0.066(3) Uani 0.6 1 d . . P D 1
H86A H 0.645173 0.517599 0.559027 0.079 Uiso 0.6 1 calc R . P D 1
H86B H 0.717173 0.516822 0.635834 0.079 Uiso 0.6 1 calc R . P D 1
C86B C 0.6250(16) 0.5332(4) 0.6005(13) 0.080(5) Uani 0.4 1 d . U P D 2
H86C H 0.660892 0.523798 0.556932 0.096 Uiso 0.4 1 calc R . P D 2
H86D H 0.560037 0.526867 0.592509 0.096 Uiso 0.4 1 calc R . P D 2
C87A C 0.5879(7) 0.52762(16) 0.6661(6) 0.073(2) Uani 0.6 1 d . . P D 1
H87A H 0.588499 0.508299 0.699301 0.088 Uiso 0.6 1 calc R . P D 1
H87B H 0.528359 0.529102 0.635422 0.088 Uiso 0.6 1 calc R . P D 1
C87B C 0.6628(10) 0.5237(2) 0.6836(8) 0.069(3) Uani 0.4 1 d . U P D 2
H87C H 0.624054 0.507238 0.707063 0.082 Uiso 0.4 1 calc R . P D 2
H87D H 0.725854 0.515471 0.680045 0.082 Uiso 0.4 1 calc R . P D 2
C88A C 0.6035(8) 0.5557(2) 0.7185(6) 0.082(3) Uani 0.6 1 d . . P D 1
H88A H 0.544315 0.563666 0.737169 0.098 Uiso 0.6 1 calc R . P D 1
H88B H 0.642372 0.550081 0.766977 0.098 Uiso 0.6 1 calc R . P D 1
C88B C 0.6623(10) 0.5521(3) 0.7339(8) 0.064(3) Uani 0.4 1 d . U P D 2
H88C H 0.721785 0.554843 0.764002 0.076 Uiso 0.4 1 calc R . P D 2
H88D H 0.613063 0.551147 0.773425 0.076 Uiso 0.4 1 calc R . P D 2
C89A C 0.8274(6) 0.6983(3) 0.7748(12) 0.155(6) Uani 0.6 1 d D U P A 1
H89A H 0.869471 0.684835 0.808007 0.186 Uiso 0.6 1 calc R . P A 1
H89B H 0.856848 0.704227 0.723907 0.186 Uiso 0.6 1 calc R . P A 1
C89B C 0.7657(19) 0.6905(3) 0.8273(12) 0.149(6) Uani 0.4 1 d D U P A 2
H89C H 0.817728 0.676506 0.841734 0.179 Uiso 0.4 1 calc R . P A 2
H89D H 0.719931 0.688903 0.869849 0.179 Uiso 0.4 1 calc R . P A 2
C90 C 0.7992(6) 0.72503(18) 0.8190(7) 0.167(3) Uani 1 1 d D U . . .
H90A H 0.788894 0.719337 0.876202 0.201 Uiso 0.6 1 calc R . P A 1
H90B H 0.846930 0.741472 0.818417 0.201 Uiso 0.6 1 calc R . P A 1
H90C H 0.750259 0.739861 0.832906 0.201 Uiso 0.4 1 calc R . P A 2
H90D H 0.853505 0.728913 0.855544 0.201 Uiso 0.4 1 calc R . P A 2
C91A C 0.7184(6) 0.73580(15) 0.7813(6) 0.073(2) Uani 0.6 1 d . U P A 1
H91A H 0.728658 0.745644 0.727922 0.088 Uiso 0.6 1 calc R . P A 1
H91B H 0.684951 0.750400 0.816093 0.088 Uiso 0.6 1 calc R . P A 1
C91B C 0.8210(15) 0.7284(4) 0.7398(10) 0.144(6) Uani 0.4 1 d D U P A 2
H91C H 0.885476 0.722520 0.731586 0.173 Uiso 0.4 1 calc R . P A 2
H91D H 0.810948 0.750220 0.720946 0.173 Uiso 0.4 1 calc R . P A 2
C92A C 0.6738(5) 0.70586(16) 0.7733(7) 0.086(3) Uani 0.6 1 d D U P A 1
H92A H 0.642338 0.700942 0.823865 0.103 Uiso 0.6 1 calc R . P A 1
H92B H 0.627196 0.706603 0.727953 0.103 Uiso 0.6 1 calc R . P A 1
C92B C 0.7558(13) 0.7062(3) 0.6965(8) 0.121(5) Uani 0.4 1 d D U P A 2
H92C H 0.702181 0.718019 0.674187 0.145 Uiso 0.4 1 calc R . P A 2
H92D H 0.786565 0.696441 0.650371 0.145 Uiso 0.4 1 calc R . P A 2
I2A I 0.92422(11) 0.79770(4) 0.68124(11) 0.0810(4) Uani 0.45 1 d . . P E 1
I2C I 0.8871(2) 0.81030(7) 0.68125(17) 0.0922(10) Uani 0.25 1 d . . P F 3
I1 I 0.29332(2) 0.51402(2) 0.64567(2) 0.06658(9) Uani 1 1 d . . . . .
I2B I 0.82212(12) 0.82992(4) 0.69411(7) 0.0880(4) Uani 0.3 1 d . . P G 2
O9A O 0.6327(4) 0.41980(15) 0.8213(4) 0.0602(14) Uiso 0.5 1 d . U P H 2
O9B O 0.6539(5) 0.43517(17) 0.8353(4) 0.0753(18) Uiso 0.5 1 d . . P I 1
C93A C 0.6545(9) 0.4165(3) 0.7426(8) 0.094(4) Uiso 0.5 1 d . U P H 2
H93A H 0.614794 0.430171 0.707840 0.113 Uiso 0.5 1 calc R . P H 2
H93B H 0.643693 0.394538 0.725222 0.113 Uiso 0.5 1 calc R . P H 2
C93B C 0.6462(7) 0.4322(3) 0.7471(6) 0.075(3) Uiso 0.5 1 d . U P I 1
H93C H 0.627356 0.410837 0.729814 0.090 Uiso 0.5 1 calc R . P I 1
H93D H 0.603652 0.447759 0.722065 0.090 Uiso 0.5 1 calc R . P I 1
C94A C 0.7539(11) 0.4249(4) 0.7322(10) 0.113(5) Uiso 0.5 1 d . U P H 2
H94A H 0.788219 0.406668 0.712247 0.135 Uiso 0.5 1 calc R . P H 2
H94B H 0.758970 0.442238 0.692628 0.135 Uiso 0.5 1 calc R . P H 2
C94B C 0.7363(10) 0.4384(4) 0.7307(9) 0.103(4) Uiso 0.5 1 d . U P I 1
H94C H 0.749479 0.461071 0.732808 0.124 Uiso 0.5 1 calc R . P I 1
H94D H 0.752318 0.430035 0.676924 0.124 Uiso 0.5 1 calc R . P I 1
C95A C 0.7893(13) 0.4343(5) 0.8103(12) 0.142(6) Uiso 0.5 1 d . U P H 2
H95A H 0.779494 0.456745 0.821550 0.171 Uiso 0.5 1 calc R . P H 2
H95B H 0.854603 0.428705 0.820002 0.171 Uiso 0.5 1 calc R . P H 2
C95B C 0.7951(13) 0.4178(5) 0.8121(12) 0.149(6) Uiso 0.5 1 d . U P I 1
H95C H 0.797283 0.394911 0.802885 0.179 Uiso 0.5 1 calc R . P I 1
H95D H 0.857483 0.426001 0.824281 0.179 Uiso 0.5 1 calc R . P I 1
C96A C 0.7156(9) 0.4100(3) 0.8613(8) 0.097(4) Uiso 0.5 1 d . U P H 2
H96A H 0.728444 0.387579 0.852082 0.116 Uiso 0.5 1 calc R . P H 2
H96B H 0.716474 0.414389 0.920447 0.116 Uiso 0.5 1 calc R . P H 2
C96B C 0.7355(9) 0.4259(3) 0.8679(8) 0.095(3) Uiso 0.5 1 d . U P I 1
H96C H 0.762042 0.443180 0.901395 0.114 Uiso 0.5 1 calc R . P I 1
H96D H 0.725909 0.407893 0.904324 0.114 Uiso 0.5 1 calc R . P I 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O1 2.596(3) . ?
Yb O2 2.567(3) . ?
Yb O3 2.499(3) . ?
Yb O4 2.665(3) . ?
Yb O5A 2.535(3) . ?
Yb O5B 2.624(18) . ?
Yb O6A 2.583(3) . ?
Yb O6B 2.553(18) . ?
Yb O7 2.417(2) . ?
Yb O8A 2.463(10) . ?
Yb O8B 2.379(18) . ?
Yb C57 2.882(3) . ?
O1 C1 1.215(4) . ?
O2 C1 1.216(4) . ?
O3 C29 1.231(4) . ?
O4 C29 1.207(4) . ?
O5A C57 1.213(4) . ?
O5B C57 1.23(2) . ?
O6A C57 1.213(4) . ?
O6B C57 1.166(19) . ?
O7 C85A 1.535(9) . ?
O7 C85B 1.288(18) . ?
O7 C88A 1.362(9) . ?
O7 C88B 1.493(12) . ?
O8A C89A 1.493(12) . ?
O8A C92A 1.370(11) . ?
O8B C89B 1.435(17) . ?
O8B C92B 1.417(13) . ?
N1 C2 1.339(4) . ?
N1 C3 1.386(4) . ?
N1 C17 1.451(4) . ?
N2 C2 1.340(4) . ?
N2 C4 1.386(4) . ?
N2 C5 1.453(4) . ?
N3 C30 1.347(4) . ?
N3 C31 1.384(5) . ?
N3 C45 1.447(5) . ?
N4 C30 1.338(4) . ?
N4 C32 1.373(5) . ?
N4 C33 1.458(5) . ?
N5 C58 1.342(4) . ?
N5 C59 1.380(4) . ?
N5 C73 1.455(4) . ?
N6 C58 1.341(4) . ?
N6 C60 1.384(4) . ?
N6 C61 1.448(4) . ?
C1 C2 1.513(4) . ?
C3 C4 1.331(5) . ?
C5 C6 1.395(6) . ?
C5 C13 1.382(5) . ?
C6 C7 1.515(6) . ?
C6 C10 1.388(5) . ?
C7 C8 1.524(7) . ?
C7 C9 1.508(7) . ?
C10 C11 1.375(6) . ?
C11 C12 1.365(6) . ?
C12 C13 1.401(5) . ?
C13 C14 1.509(6) . ?
C14 C15 1.531(6) . ?
C14 C16 1.515(7) . ?
C17 C18 1.389(5) . ?
C17 C25 1.386(5) . ?
C18 C19 1.502(6) . ?
C18 C22 1.396(5) . ?
C19 C20 1.522(6) . ?
C19 C21 1.523(6) . ?
C22 C23 1.349(7) . ?
C23 C24 1.367(7) . ?
C24 C25 1.404(6) . ?
C25 C26A 1.471(13) . ?
C25 C26B 1.602(16) . ?
C26A C27A 1.539(11) . ?
C26A C28A 1.526(13) . ?
C26B C27B 1.535(16) . ?
C26B C28B 1.539(16) . ?
C29 C30 1.525(5) . ?
C31 C32 1.333(5) . ?
C33 C34 1.395(5) . ?
C33 C41 1.389(5) . ?
C34 C35 1.522(6) . ?
C34 C38 1.389(6) . ?
C35 C36 1.524(7) . ?
C35 C37 1.521(7) . ?
C38 C39 1.372(6) . ?
C39 C40 1.371(6) . ?
C40 C41 1.380(5) . ?
C41 C42 1.519(6) . ?
C42 C43 1.514(6) . ?
C42 C44 1.505(7) . ?
C45 C46 1.385(5) . ?
C45 C53 1.390(5) . ?
C46 C47 1.516(5) . ?
C46 C50 1.389(5) . ?
C47 C48 1.517(6) . ?
C47 C49 1.517(6) . ?
C50 C51 1.369(6) . ?
C51 C52 1.371(7) . ?
C52 C53 1.397(6) . ?
C53 C54A 1.513(12) . ?
C53 C54B 1.526(17) . ?
C54A C55A 1.505(14) . ?
C54A C56A 1.510(14) . ?
C54B C55B 1.544(17) . ?
C54B C56B 1.520(17) . ?
C57 C58 1.511(4) . ?
C59 C60 1.342(5) . ?
C61 C62 1.372(5) . ?
C61 C69 1.400(5) . ?
C62 C63 1.526(6) . ?
C62 C66 1.401(5) . ?
C63 C64 1.514(6) . ?
C63 C65 1.517(7) . ?
C66 C67 1.363(7) . ?
C67 C68 1.361(7) . ?
C68 C69 1.389(6) . ?
C69 C70 1.505(7) . ?
C70 C71 1.504(9) . ?
C70 C72 1.513(7) . ?
C73 C74 1.387(5) . ?
C73 C81 1.389(5) . ?
C74 C75 1.514(6) . ?
C74 C78 1.405(5) . ?
C75 C76 1.526(6) . ?
C75 C77 1.515(6) . ?
C78 C79 1.372(6) . ?
C79 C80 1.375(6) . ?
C80 C81 1.394(5) . ?
C81 C82 1.514(6) . ?
C82 C83 1.511(6) . ?
C82 C84 1.518(7) . ?
C85A C86A 1.501(13) . ?
C85B C86B 1.49(2) . ?
C86A C87A 1.449(15) . ?
C86B C87B 1.51(2) . ?
C87A C88A 1.491(11) . ?
C87B C88B 1.472(17) . ?
C89A C90 1.423(14) . ?
C89B C90 1.561(14) . ?
C90 C91A 1.391(11) . ?
C90 C91B 1.362(15) . ?
C91A C92A 1.440(9) . ?
C91B C92B 1.505(12) . ?
O9A C93A 1.354(13) . ?
O9A C96A 1.418(13) . ?
O9B C93B 1.456(12) . ?
O9B C96B 1.348(13) . ?
C93A C94A 1.515(19) . ?
C93B C94B 1.381(17) . ?
C94A C95A 1.42(2) . ?
C94B C95B 1.79(2) . ?
C95A C96A 1.74(2) . ?
C95B C96B 1.34(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb O4 168.52(11) . . ?
O1 Yb O5B 118.3(5) . . ?
O1 Yb C57 93.15(10) . . ?
O2 Yb O1 49.69(9) . . ?
O2 Yb O4 126.84(9) . . ?
O2 Yb O5B 162.7(6) . . ?
O2 Yb O6A 145.45(13) . . ?
O2 Yb C57 141.02(10) . . ?
O3 Yb O1 126.44(9) . . ?
O3 Yb O2 77.52(10) . . ?
O3 Yb O4 49.48(9) . . ?
O3 Yb O5A 137.63(13) . . ?
O3 Yb O5B 115.2(5) . . ?
O3 Yb O6A 130.97(12) . . ?
O3 Yb O6B 163.9(5) . . ?
O3 Yb C57 140.40(10) . . ?
O4 Yb C57 91.92(9) . . ?
O5A Yb O1 88.73(13) . . ?
O5A Yb O2 126.22(12) . . ?
O5A Yb O4 100.10(12) . . ?
O5A Yb O6A 49.70(10) . . ?
O5A Yb C57 24.82(9) . . ?
O5B Yb O4 67.5(5) . . ?
O5B Yb C57 25.2(5) . . ?
O6A Yb O1 97.35(13) . . ?
O6A Yb O4 83.09(12) . . ?
O6A Yb C57 24.87(9) . . ?
O6B Yb O1 69.5(5) . . ?
O6B Yb O2 118.5(5) . . ?
O6B Yb O4 114.6(5) . . ?
O6B Yb O5B 49.0(6) . . ?
O6B Yb C57 23.8(4) . . ?
O7 Yb O1 82.39(10) . . ?
O7 Yb O2 89.90(11) . . ?
O7 Yb O3 90.09(11) . . ?
O7 Yb O4 86.77(10) . . ?
O7 Yb O5A 120.59(10) . . ?
O7 Yb O5B 101.3(6) . . ?
O7 Yb O6A 73.36(10) . . ?
O7 Yb O6B 90.7(6) . . ?
O7 Yb O8A 168.4(2) . . ?
O7 Yb C57 97.01(9) . . ?
O8A Yb O1 97.8(3) . . ?
O8A Yb O2 81.6(3) . . ?
O8A Yb O3 80.4(2) . . ?
O8A Yb O4 92.0(3) . . ?
O8A Yb O5A 70.9(2) . . ?
O8A Yb O6A 117.9(2) . . ?
O8A Yb C57 94.5(2) . . ?
O8B Yb O1 94.4(5) . . ?
O8B Yb O2 76.8(5) . . ?
O8B Yb O3 79.7(5) . . ?
O8B Yb O4 95.0(5) . . ?
O8B Yb O5B 93.5(8) . . ?
O8B Yb O6B 102.3(8) . . ?
O8B Yb O7 164.6(6) . . ?
O8B Yb C57 98.2(6) . . ?
C1 O1 Yb 91.2(2) . . ?
C1 O2 Yb 92.6(2) . . ?
C29 O3 Yb 96.3(2) . . ?
C29 O4 Yb 88.9(2) . . ?
C57 O5A Yb 93.8(2) . . ?
C57 O5B Yb 89.2(10) . . ?
C57 O6A Yb 91.5(2) . . ?
C57 O6B Yb 94.1(11) . . ?
C85A O7 Yb 119.1(3) . . ?
C85B O7 Yb 126.6(8) . . ?
C85B O7 C88B 111.1(9) . . ?
C88A O7 Yb 131.1(4) . . ?
C88A O7 C85A 106.5(5) . . ?
C88B O7 Yb 116.2(5) . . ?
C89A O8A Yb 127.6(6) . . ?
C92A O8A Yb 127.7(6) . . ?
C92A O8A C89A 104.7(8) . . ?
C89B O8B Yb 118.9(11) . . ?
C92B O8B Yb 125.6(14) . . ?
C92B O8B C89B 104.4(15) . . ?
C2 N1 C3 109.2(3) . . ?
C2 N1 C17 127.1(3) . . ?
C3 N1 C17 123.7(3) . . ?
C2 N2 C4 109.1(3) . . ?
C2 N2 C5 126.0(3) . . ?
C4 N2 C5 124.6(3) . . ?
C30 N3 C31 108.8(3) . . ?
C30 N3 C45 127.0(3) . . ?
C31 N3 C45 124.1(3) . . ?
C30 N4 C32 109.3(3) . . ?
C30 N4 C33 126.1(3) . . ?
C32 N4 C33 123.5(3) . . ?
C58 N5 C59 109.1(3) . . ?
C58 N5 C73 128.2(3) . . ?
C59 N5 C73 122.6(3) . . ?
C58 N6 C60 109.4(3) . . ?
C58 N6 C61 125.8(3) . . ?
C60 N6 C61 124.5(3) . . ?
O1 C1 Yb 63.92(18) . . ?
O1 C1 O2 126.4(3) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 Yb 62.55(19) . . ?
O2 C1 C2 116.1(3) . . ?
C2 C1 Yb 177.7(2) . . ?
N1 C2 N2 107.1(3) . . ?
N1 C2 C1 127.0(3) . . ?
N2 C2 C1 125.9(3) . . ?
C4 C3 N1 107.3(3) . . ?
C3 C4 N2 107.3(3) . . ?
C6 C5 N2 118.0(3) . . ?
C13 C5 N2 117.6(4) . . ?
C13 C5 C6 124.4(3) . . ?
C5 C6 C7 123.2(3) . . ?
C10 C6 C5 116.2(4) . . ?
C10 C6 C7 120.6(4) . . ?
C6 C7 C8 110.2(4) . . ?
C9 C7 C6 114.0(4) . . ?
C9 C7 C8 108.1(4) . . ?
C11 C10 C6 121.2(4) . . ?
C12 C11 C10 120.8(4) . . ?
C11 C12 C13 121.0(4) . . ?
C5 C13 C12 116.2(4) . . ?
C5 C13 C14 123.6(3) . . ?
C12 C13 C14 120.2(4) . . ?
C13 C14 C15 111.8(4) . . ?
C13 C14 C16 111.8(4) . . ?
C16 C14 C15 110.2(4) . . ?
C18 C17 N1 116.9(3) . . ?
C25 C17 N1 118.6(3) . . ?
C25 C17 C18 124.5(3) . . ?
C17 C18 C19 123.6(3) . . ?
C17 C18 C22 116.0(4) . . ?
C22 C18 C19 120.3(4) . . ?
C18 C19 C20 110.7(4) . . ?
C18 C19 C21 113.3(4) . . ?
C20 C19 C21 110.3(4) . . ?
C23 C22 C18 121.3(4) . . ?
C22 C23 C24 121.4(4) . . ?
C23 C24 C25 120.8(4) . . ?
C17 C25 C24 115.9(4) . . ?
C17 C25 C26A 126.5(6) . . ?
C17 C25 C26B 115.7(9) . . ?
C24 C25 C26A 117.5(7) . . ?
C24 C25 C26B 128.1(9) . . ?
C25 C26A C27A 111.7(8) . . ?
C25 C26A C28A 107.8(10) . . ?
C28A C26A C27A 110.3(9) . . ?
C27B C26B C25 111.2(14) . . ?
C27B C26B C28B 108.8(16) . . ?
C28B C26B C25 115.5(13) . . ?
O3 C29 Yb 58.82(19) . . ?
O3 C29 C30 116.6(3) . . ?
O4 C29 Yb 66.6(2) . . ?
O4 C29 O3 125.4(3) . . ?
O4 C29 C30 118.0(3) . . ?
C30 C29 Yb 175.2(2) . . ?
N3 C30 C29 126.2(3) . . ?
N4 C30 N3 107.0(3) . . ?
N4 C30 C29 126.8(3) . . ?
C32 C31 N3 107.2(3) . . ?
C31 C32 N4 107.7(3) . . ?
C34 C33 N4 116.7(3) . . ?
C41 C33 N4 118.4(3) . . ?
C41 C33 C34 124.8(4) . . ?
C33 C34 C35 122.2(4) . . ?
C38 C34 C33 116.3(4) . . ?
C38 C34 C35 121.5(4) . . ?
C34 C35 C36 112.8(4) . . ?
C37 C35 C34 110.4(4) . . ?
C37 C35 C36 110.0(4) . . ?
C39 C38 C34 120.9(4) . . ?
C40 C39 C38 120.3(4) . . ?
C39 C40 C41 122.5(4) . . ?
C33 C41 C42 122.3(4) . . ?
C40 C41 C33 115.2(4) . . ?
C40 C41 C42 122.5(4) . . ?
C43 C42 C41 110.9(4) . . ?
C44 C42 C41 113.6(4) . . ?
C44 C42 C43 109.6(4) . . ?
C46 C45 N3 118.2(3) . . ?
C46 C45 C53 124.3(4) . . ?
C53 C45 N3 117.5(3) . . ?
C45 C46 C47 121.8(3) . . ?
C45 C46 C50 116.7(3) . . ?
C50 C46 C47 121.5(3) . . ?
C46 C47 C48 112.4(3) . . ?
C46 C47 C49 110.2(3) . . ?
C49 C47 C48 110.9(4) . . ?
C51 C50 C46 121.1(4) . . ?
C50 C51 C52 120.6(4) . . ?
C51 C52 C53 121.3(4) . . ?
C45 C53 C52 116.0(4) . . ?
C45 C53 C54A 125.1(9) . . ?
C45 C53 C54B 117.6(12) . . ?
C52 C53 C54A 118.7(9) . . ?
C52 C53 C54B 125.9(12) . . ?
C55A C54A C53 113.1(11) . . ?
C55A C54A C56A 112.3(11) . . ?
C56A C54A C53 111.6(11) . . ?
C53 C54B C55B 113.0(17) . . ?
C56B C54B C53 110.6(18) . . ?
C56B C54B C55B 107(2) . . ?
O5A C57 Yb 61.34(19) . . ?
O5A C57 C58 117.2(3) . . ?
O5B C57 Yb 65.5(9) . . ?
O5B C57 C58 115.0(9) . . ?
O6A C57 Yb 63.6(2) . . ?
O6A C57 O5A 124.9(3) . . ?
O6A C57 C58 117.9(3) . . ?
O6B C57 Yb 62.1(9) . . ?
O6B C57 O5B 127.5(13) . . ?
O6B C57 C58 117.5(10) . . ?
C58 C57 Yb 178.5(2) . . ?
N5 C58 C57 126.1(3) . . ?
N6 C58 N5 107.2(3) . . ?
N6 C58 C57 126.7(3) . . ?
C60 C59 N5 107.6(3) . . ?
C59 C60 N6 106.8(3) . . ?
C62 C61 N6 117.7(3) . . ?
C62 C61 C69 124.3(4) . . ?
C69 C61 N6 118.0(4) . . ?
C61 C62 C63 122.7(3) . . ?
C61 C62 C66 116.5(4) . . ?
C66 C62 C63 120.8(4) . . ?
C64 C63 C62 112.5(4) . . ?
C64 C63 C65 111.6(5) . . ?
C65 C63 C62 111.4(4) . . ?
C67 C66 C62 121.1(5) . . ?
C68 C67 C66 120.2(4) . . ?
C67 C68 C69 122.3(4) . . ?
C61 C69 C70 122.8(4) . . ?
C68 C69 C61 115.4(4) . . ?
C68 C69 C70 121.8(4) . . ?
C69 C70 C72 112.2(5) . . ?
C71 C70 C69 112.2(5) . . ?
C71 C70 C72 108.8(5) . . ?
C74 C73 N5 117.8(3) . . ?
C74 C73 C81 124.2(3) . . ?
C81 C73 N5 117.9(3) . . ?
C73 C74 C75 123.3(3) . . ?
C73 C74 C78 116.3(4) . . ?
C78 C74 C75 120.4(3) . . ?
C74 C75 C76 110.9(4) . . ?
C74 C75 C77 112.7(3) . . ?
C77 C75 C76 109.8(4) . . ?
C79 C78 C74 121.0(4) . . ?
C78 C79 C80 120.7(4) . . ?
C79 C80 C81 120.9(4) . . ?
C73 C81 C80 116.8(4) . . ?
C73 C81 C82 122.8(3) . . ?
C80 C81 C82 120.4(4) . . ?
C81 C82 C84 111.2(4) . . ?
C83 C82 C81 112.2(4) . . ?
C83 C82 C84 109.7(5) . . ?
C86A C85A O7 105.4(7) . . ?
O7 C85B C86B 111.6(14) . . ?
C87A C86A C85A 103.5(8) . . ?
C85B C86B C87B 103.0(14) . . ?
C86A C87A C88A 104.7(8) . . ?
C88B C87B C86B 106.1(11) . . ?
O7 C88A C87A 109.1(7) . . ?
C87B C88B O7 104.8(9) . . ?
C90 C89A O8A 99.8(8) . . ?
O8B C89B C90 105.5(13) . . ?
C91A C90 C89A 107.2(9) . . ?
C91B C90 C89B 105.7(12) . . ?
C90 C91A C92A 96.9(6) . . ?
C90 C91B C92B 102.6(12) . . ?
O8A C92A C91A 110.2(7) . . ?
O8B C92B C91B 111.8(14) . . ?
C93A O9A C96A 100.6(9) . . ?
C96B O9B C93B 113.8(9) . . ?
O9A C93A C94A 110.3(11) . . ?
C94B C93B O9B 98.1(9) . . ?
C95A C94A C93A 106.3(13) . . ?
C93B C94B C95B 101.1(11) . . ?
C94A C95A C96A 93.4(13) . . ?
C96B C95B C94B 94.6(13) . . ?
O9A C96A C95A 97.7(10) . . ?
C95B C96B O9B 113.1(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 1.000 590.6 100.7 'C5 H12'
2 0.500 0.000 0.500 590.6 100.7 'C5 H12'

_olex2_submission_special_instructions 'No special instructions were received'
