# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_YbL2_18srv061
_database_code_depnum_ccdc_archive 'CCDC 1849021'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;

_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H45 N6 O6 Yb, 7(H2 O)'
_chemical_formula_sum            'C36 H59 N6 O13 Yb'
_chemical_formula_weight         956.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0215(3)
_cell_length_b                   14.8835(6)
_cell_length_c                   17.6485(7)
_cell_angle_alpha                106.9911(15)
_cell_angle_beta                 90.0945(17)
_cell_angle_gamma                94.4990(17)
_cell_volume                     2008.17(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.28
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.5986
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Krause et al, 2015) was used for absorption correction, 
 by numerical inegration based on crystal face-indexing followed by 
 semi-empirical correction based on Laue equivalents and multiple scans. 
 wR2(int) was 0.1486 before and 0.0583 after correction. The Ratio of 
 minimum to maximum transmission is 0.7043. The λ/2 correction factor 
 is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             982
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0270
0.00 1.00 -1.00 0.0360
-1.00 0.00 0.00 0.3010
1.00 0.00 0.00 0.2800
0.00 -1.00 0.00 0.0400
0.00 1.00 0.00 0.0650
0.00 0.00 -1.00 0.0670
0.00 0.00 1.00 0.0900
-1.00 1.00 2.00 0.1950

_exptl_crystal_size_max          0.608
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.072
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         35.701
_diffrn_reflns_theta_min         2.414
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14376
_reflns_number_total             16744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'ShelXL 2016/6 multi-CPU version (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         16744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.024
_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)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          
;
 Isopropyl group at C(24) is disordered between orientations A and B 
with occupancies 0.53 and 0.47. Isopropyl group at C(14) is disordered  
between orientations A and B with occupancies 0.9 and 0.1, except C(20), 
and there is a flipping disorder of the carrying pyridine ring itself, 
so that C(13), C(14) and C(15) are likewise disordered in 0.9:0.1 ratio. 
Four of the seven independent water molecules, viz. O(2W), O(3W), O(4W) 
and O(5W), each have one H atom ordered and another disordered equally 
between two positions. 
;
_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 H(H) groups, All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28B) = Uanis(C28A)
Uanis(C15B) = Uanis(C15A)
Uanis(C14B) = Uanis(C14A)
Uanis(C13A) = Uanis(C13B)
3. Others
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(1)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(2)
 Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(3)
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Uiso(H19A)=Uiso(H19B)=Uiso(H19C)=FVAR(4)
 Uiso(H20A)=Uiso(H20B)=Uiso(H20C)=Uiso(H20D)=Uiso(H20E)=Uiso(H20F)=FVAR(5)
 Fixed Sof: C13A(0.9) H13A(0.9) C14A(0.9) C15A(0.9) H15A(0.9) C13B(0.1)
 H13B(0.1) C14B(0.1) C15B(0.1) H15B(0.1) C18A(0.9) H18A(0.9) C19A(0.9)
 H19A(0.9) H19B(0.9) H19C(0.9) C18B(0.1) H18B(0.1) C19B(0.1) H19D(0.1)
 H19E(0.1) H19F(0.1) H20A(0.9) H20B(0.9) H20C(0.9) H20D(0.1) H20E(0.1)
 H20F(0.1) H2W(0.5) H2WB(0.5) H3WA(0.5) H3WB(0.5) H4W(0.5) H4WB(0.5) H5W(0.5)
 H5WB(0.5)
4.a Riding coordinates:
 C19B(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20(H20D,H20E,H20F), C29A(H29A,
 H29B,H29C), C30A(H30A,H30B,H30C), C29B(H29D,H29E,H29F), O1W(H1WA,H1WB),
 O2W(H2WA,H2W,H2WB), O3W(H3W,H3WA,H3WB), O4W(H4WA,H4W,H4WB), O5W(H5W,H5WA,H5WB),
  O6W(H6WA,H6WB), O7W(H7WA,H7WB)
4.b Rotating group:
 C19A(H19A,H19B,H19C)
4.c Ternary CH refined with riding coordinates:
 C18A(H18A), C18B(H18B), C28A(H28A), C28B(H28B), C38(H38)
4.d Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
4.e Me refined with riding coordinates:
 C30B(H30D,H30E,H30F)
4.f Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C15A(H15A), C13B(H13B), C15B(H15B), C23(H23), C25(H25), C33(H33),
 C35(H35)
4.g Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.41451(2) 0.38176(2) 0.73196(2) 0.00935(2) Uani 1 1 d . . . . .
O11 O 0.24390(14) 0.42074(8) 0.84137(7) 0.0159(2) Uani 1 1 d . . . . .
O12 O 0.09230(16) 0.38793(10) 0.93707(7) 0.0239(3) Uani 1 1 d . . . . .
O21 O 0.27493(15) 0.49294(8) 0.69190(7) 0.0162(2) Uani 1 1 d . . . . .
O22 O 0.19200(16) 0.63837(9) 0.71252(8) 0.0235(3) Uani 1 1 d . . . . .
O31 O 0.18201(13) 0.28479(8) 0.67168(6) 0.0139(2) Uani 1 1 d . . . . .
O32 O 0.05659(14) 0.17736(8) 0.56702(7) 0.0167(2) Uani 1 1 d . . . . .
N1 N 0.60165(16) 0.24020(9) 0.69800(8) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.67751(17) 0.41333(10) 0.82549(8) 0.0151(3) Uani 1 1 d . . . . .
N7 N 0.68966(16) 0.41634(9) 0.66462(8) 0.0121(2) Uani 1 1 d . . . . .
N11 N 0.33692(16) 0.25026(9) 0.78963(8) 0.0135(2) Uani 1 1 d . . . . .
N21 N 0.47365(16) 0.54461(9) 0.81664(8) 0.0135(2) Uani 1 1 d . . . . .
N31 N 0.40357(16) 0.34340(9) 0.58746(7) 0.0115(2) Uani 1 1 d . . . . .
C2 C 0.7297(2) 0.24616(12) 0.76201(10) 0.0197(3) Uani 1 1 d . . . . .
H2A H 0.842193 0.257995 0.742189 0.024 Uiso 1 1 calc R . . . .
H2B H 0.725751 0.184494 0.772976 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7060(2) 0.32241(12) 0.83916(10) 0.0191(3) Uani 1 1 d . . . . .
H3A H 0.609204 0.302322 0.866800 0.023 Uiso 1 1 calc R . . . .
H3B H 0.806568 0.330662 0.873856 0.023 Uiso 1 1 calc R . . . .
C5 C 0.83260(19) 0.45363(12) 0.79497(10) 0.0168(3) Uani 1 1 d . . . . .
H5A H 0.913273 0.404746 0.779996 0.020 Uiso 1 1 calc R . . . .
H5B H 0.885233 0.506942 0.838074 0.020 Uiso 1 1 calc R . . . .
C6 C 0.79779(19) 0.48791(11) 0.72388(10) 0.0156(3) Uani 1 1 d . . . . .
H6A H 0.742159 0.547364 0.741378 0.019 Uiso 1 1 calc R . . . .
H6B H 0.904682 0.500866 0.699568 0.019 Uiso 1 1 calc R . . . .
C8 C 0.78393(19) 0.33134(11) 0.62813(10) 0.0161(3) Uani 1 1 d . . . . .
H8A H 0.888116 0.336257 0.659745 0.019 Uiso 1 1 calc R . . . .
H8B H 0.816119 0.331641 0.574071 0.019 Uiso 1 1 calc R . . . .
C9 C 0.6858(2) 0.23803(11) 0.62308(10) 0.0165(3) Uani 1 1 d . . . . .
H9A H 0.600943 0.223607 0.579505 0.020 Uiso 1 1 calc R . . . .
H9B H 0.762861 0.187146 0.610548 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4907(2) 0.15244(11) 0.68559(10) 0.0179(3) Uani 1 1 d . . . . .
H11A H 0.559179 0.099177 0.683137 0.022 Uiso 1 1 calc R . . . .
H11B H 0.428258 0.138467 0.634494 0.022 Uiso 1 1 calc R . . . .
C12 C 0.3696(2) 0.16232(11) 0.75169(10) 0.0176(3) Uani 1 1 d . . . . .
C13A C 0.2864(4) 0.08562(19) 0.77060(12) 0.0213(5) Uani 0.9 1 d . . P A 1
H13A H 0.313124 0.023428 0.743724 0.026 Uiso 0.9 1 calc R . P A 1
C14A C 0.1652(3) 0.09940(15) 0.82820(13) 0.0209(4) Uani 0.9 1 d . . P A 1
C15A C 0.1314(3) 0.19273(14) 0.86623(13) 0.0171(4) Uani 0.9 1 d . . P A 1
H15A H 0.050409 0.206271 0.906344 0.021 Uiso 0.9 1 calc R . P A 1
C13B C 0.285(4) 0.076(2) 0.7451(15) 0.0213(5) Uani 0.1 1 d . . P A 3
H13B H 0.311223 0.018705 0.708463 0.026 Uiso 0.1 1 calc R . P A 3
C14B C 0.162(3) 0.0844(16) 0.7969(13) 0.0209(4) Uani 0.1 1 d . . P A 3
C15B C 0.134(3) 0.1644(15) 0.8433(13) 0.0171(4) Uani 0.1 1 d . . P A 3
H15B H 0.052890 0.164155 0.882325 0.021 Uiso 0.1 1 calc R . P A 3
C16 C 0.2174(2) 0.26371(11) 0.84434(9) 0.0153(3) Uani 1 1 d . . . . .
C17 C 0.18023(19) 0.36518(12) 0.87841(9) 0.0149(3) Uani 1 1 d . . . . .
C18A C 0.0653(3) 0.01945(15) 0.84896(16) 0.0283(5) Uani 0.9 1 d . . P A 1
H18A H 0.055183 0.038458 0.907889 0.034 Uiso 0.9 1 calc R . P A 1
C19A C -0.1131(4) 0.0082(2) 0.81268(19) 0.0343(6) Uani 0.9 1 d . . P A 1
H19A H -0.107095 -0.006163 0.754950 0.053(5) Uiso 0.9 1 d GR . P A 1
H19B H -0.166894 0.066967 0.834091 0.053(5) Uiso 0.9 1 d GR . P A 1
H19C H -0.178582 -0.043308 0.825922 0.053(5) Uiso 0.9 1 d GR . P A 1
C18B C 0.048(3) -0.0069(16) 0.8033(15) 0.032(5) Uiso 0.1 1 d . . P A 3
H18B H 0.012031 -0.040255 0.747143 0.038 Uiso 0.1 1 calc R . P A 3
C19B C -0.107(4) 0.0163(19) 0.8419(14) 0.024(6) Uiso 0.1 1 d . . P A 3
H19D H -0.160560 0.062107 0.821751 0.036 Uiso 0.1 1 d R . P A 3
H19E H -0.181230 -0.041863 0.831231 0.036 Uiso 0.1 1 d R . P A 3
H19F H -0.086470 0.042577 0.899161 0.036 Uiso 0.1 1 d R . P A 3
C20 C 0.1459(3) -0.07261(16) 0.82516(19) 0.0541(8) Uani 1 1 d . . . . .
H20A H 0.257794 -0.062726 0.846987 0.050(5) Uiso 0.9 1 d R . P A 1
H20B H 0.082354 -0.117916 0.845007 0.050(5) Uiso 0.9 1 d R . P A 1
H20C H 0.148934 -0.095666 0.768437 0.050(5) Uiso 0.9 1 d R . P A 1
H20D H 0.079474 -0.131556 0.815537 0.050(5) Uiso 0.1 1 d R . P A 3
H20E H 0.175304 -0.048356 0.880557 0.050(5) Uiso 0.1 1 d R . P A 3
H20F H 0.245764 -0.082056 0.794947 0.050(5) Uiso 0.1 1 d R . P A 3
C21 C 0.6330(2) 0.48156(12) 0.90096(10) 0.0192(3) Uani 1 1 d . . . . .
H21A H 0.733230 0.502382 0.936423 0.023 Uiso 1 1 calc R . . . .
H21B H 0.547687 0.451103 0.927995 0.023 Uiso 1 1 calc R . . . .
C22 C 0.5655(2) 0.56509(12) 0.88371(9) 0.0169(3) Uani 1 1 d . . . . .
C23 C 0.5876(2) 0.65525(13) 0.93498(11) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.656653 0.667963 0.981293 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5083(2) 0.72734(14) 0.91851(13) 0.0314(5) Uani 1 1 d . . . . .
C25 C 0.4084(2) 0.70489(12) 0.85038(11) 0.0232(4) Uani 1 1 d . . . . .
H25 H 0.350882 0.752138 0.837554 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3932(2) 0.61353(11) 0.80135(10) 0.0155(3) Uani 1 1 d . . . . .
C27 C 0.2766(2) 0.58012(11) 0.72934(9) 0.0150(3) Uani 1 1 d . . . . .
C28A C 0.5248(7) 0.8191(3) 0.9846(3) 0.0269(7) Uani 0.572(5) 1 d . . P B 1
H28A H 0.591110 0.810406 1.029605 0.032 Uiso 0.572(5) 1 calc R . P B 1
C29A C 0.6238(7) 0.8885(3) 0.9499(3) 0.0439(12) Uani 0.572(5) 1 d . . P B 1
H29A H 0.640289 0.950254 0.989829 0.066 Uiso 0.572(5) 1 d R . P B 1
H29B H 0.732889 0.865824 0.932469 0.066 Uiso 0.572(5) 1 d R . P B 1
H29C H 0.559859 0.894194 0.904439 0.066 Uiso 0.572(5) 1 d R . P B 1
C30A C 0.3549(7) 0.8510(3) 1.0141(3) 0.0419(12) Uani 0.572(5) 1 d . . P B 1
H30A H 0.369414 0.909903 1.057448 0.063 Uiso 0.572(5) 1 d R . P B 1
H30B H 0.292664 0.861323 0.969958 0.063 Uiso 0.572(5) 1 d R . P B 1
H30C H 0.292594 0.802543 1.032778 0.063 Uiso 0.572(5) 1 d R . P B 1
C28B C 0.5320(9) 0.8365(4) 0.9600(4) 0.0269(7) Uani 0.428(5) 1 d . . P B 3
H28B H 0.466438 0.870451 0.930433 0.032 Uiso 0.428(5) 1 calc R . P B 3
C29B C 0.7149(9) 0.8724(4) 0.9655(3) 0.0352(14) Uani 0.428(5) 1 d . . P B 3
H29D H 0.755800 0.862986 0.911672 0.053 Uiso 0.428(5) 1 d R . P B 3
H29E H 0.724950 0.939866 0.994142 0.053 Uiso 0.428(5) 1 d R . P B 3
H29F H 0.781540 0.838846 0.993312 0.053 Uiso 0.428(5) 1 d R . P B 3
C30B C 0.4580(8) 0.8462(3) 1.0411(3) 0.0344(13) Uani 0.428(5) 1 d . . P B 3
H30D H 0.339981 0.822136 1.034619 0.052 Uiso 0.428(5) 1 calc R . P B 3
H30E H 0.519256 0.809893 1.068517 0.052 Uiso 0.428(5) 1 calc R . P B 3
H30F H 0.467236 0.912737 1.072381 0.052 Uiso 0.428(5) 1 calc R . P B 3
C31 C 0.6378(2) 0.45527(11) 0.60050(9) 0.0143(3) Uani 1 1 d . . . . .
H31A H 0.735984 0.467472 0.569926 0.017 Uiso 1 1 calc R . . . .
H31B H 0.586029 0.515260 0.623219 0.017 Uiso 1 1 calc R . . . .
C32 C 0.51383(19) 0.38301(11) 0.54784(9) 0.0130(3) Uani 1 1 d . . . . .
C33 C 0.5177(2) 0.35473(11) 0.46579(9) 0.0153(3) Uani 1 1 d . . . . .
H33 H 0.596319 0.385152 0.439218 0.018 Uiso 1 1 calc R . . . .
C34 C 0.4058(2) 0.28152(12) 0.42267(10) 0.0177(3) Uani 1 1 d . . . . .
C35 C 0.2887(2) 0.24184(11) 0.46476(9) 0.0159(3) Uani 1 1 d . . . . .
H35 H 0.209274 0.192089 0.437460 0.019 Uiso 1 1 calc R . . . .
C36 C 0.28958(18) 0.27565(10) 0.54619(9) 0.0119(3) Uani 1 1 d . . . . .
C37 C 0.16544(18) 0.24209(11) 0.59822(9) 0.0119(3) Uani 1 1 d . . . . .
C38 C 0.4141(2) 0.24361(14) 0.33342(10) 0.0244(4) Uani 1 1 d . . . . .
H38 H 0.502040 0.283691 0.315394 0.029 Uiso 1 1 calc R . . . .
C39 C 0.2491(3) 0.24939(14) 0.29309(11) 0.0267(4) Uani 1 1 d . . . . .
H39A H 0.217379 0.314395 0.310521 0.034(4) Uiso 1 1 calc GR . . . .
H39B H 0.162012 0.207651 0.307307 0.034(4) Uiso 1 1 calc GR . . . .
H39C H 0.261654 0.229842 0.235488 0.034(4) Uiso 1 1 calc GR . . . .
C40 C 0.4670(3) 0.14320(17) 0.31028(12) 0.0405(6) Uani 1 1 d . . . . .
H40A H 0.381614 0.102135 0.326431 0.042(4) Uiso 1 1 calc GR . . . .
H40B H 0.573955 0.142248 0.336803 0.042(4) Uiso 1 1 calc GR . . . .
H40C H 0.479284 0.120667 0.252726 0.042(4) Uiso 1 1 calc GR . . . .
O1W O 0.10479(18) 0.97265(10) 0.38555(8) 0.0296(3) Uani 1 1 d . . . . .
H1WA H 0.047086 1.019737 0.392096 0.047(8) Uiso 1 1 d R . . . .
H1WB H 0.049456 0.926127 0.394906 0.037(7) Uiso 1 1 d R . . . .
O2W O 0.33250(19) 1.00296(11) 0.51845(9) 0.0347(3) Uani 1 1 d . . . . .
H2WA H 0.271232 1.006581 0.480278 0.051(8) Uiso 1 1 d R . . . .
H2W H 0.436052 0.997711 0.509948 0.058(18) Uiso 0.5 1 d R . P C -1
H2WB H 0.279122 0.971991 0.532348 0.018(13) Uiso 0.5 1 d R . P D 1
O3W O 0.11832(18) 0.87869(10) 0.57442(8) 0.0287(3) Uani 1 1 d . . . . .
H3W H 0.063880 0.865570 0.530645 0.044(7) Uiso 1 1 d R . . . .
H3WA H 0.126210 0.823920 0.579075 0.022(11) Uiso 0.5 1 d R . P E 1
H3WB H 0.210550 0.901360 0.561245 0.034(13) Uiso 0.5 1 d R . P F 2
O4W O 0.08979(19) 0.69159(11) 0.57995(9) 0.0365(4) Uani 1 1 d . . . . .
H4WA H 0.113761 0.671611 0.618756 0.038(7) Uiso 1 1 d R . . . .
H4W H 0.032591 0.648411 0.545186 0.057 Uiso 0.5 1 d R . P G -1
H4WB H 0.105641 0.748641 0.579706 0.046(16) Uiso 0.5 1 d R . P H 2
O5W O 0.1022(2) 0.45294(13) 0.53705(10) 0.0493(4) Uani 1 1 d . . . . .
H5W H 0.101926 0.394713 0.511969 0.074 Uiso 0.5 1 d R . P I -2
H5WA H 0.153606 0.469263 0.581739 0.071(10) Uiso 1 1 d R . . . .
H5WB H 0.034886 0.491413 0.530189 0.106 Uiso 0.5 1 d R . P J 1
O6W O -0.0235(2) 0.70914(11) 0.85589(10) 0.0391(4) Uani 1 1 d . . . . .
H6WA H 0.026609 0.688156 0.888855 0.044(7) Uiso 1 1 d R . . . .
H6WB H 0.031149 0.694756 0.813405 0.069(10) Uiso 1 1 d R . . . .
O7W O 0.13878(17) 0.60576(10) 0.94380(8) 0.0276(3) Uani 1 1 d . . . . .
H7WA H 0.155839 0.548732 0.920556 0.042(7) Uiso 1 1 d R . . . .
H7WB H 0.078379 0.595952 0.980566 0.039(7) Uiso 1 1 d R . . . .


_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 O11 2.3273(11) . ?
Yb O21 2.3374(11) . ?
Yb O31 2.3166(11) . ?
Yb N1 2.6101(13) . ?
Yb N4 2.6030(13) . ?
Yb N7 2.5955(13) . ?
Yb N11 2.4958(13) . ?
Yb N21 2.4563(13) . ?
Yb N31 2.4450(13) . ?
O11 C17 1.274(2) . ?
O12 C17 1.233(2) . ?
O21 C27 1.2715(19) . ?
O22 C27 1.2417(18) . ?
O31 C37 1.2677(18) . ?
O32 C37 1.2451(18) . ?
N1 C2 1.504(2) . ?
N1 C9 1.479(2) . ?
N1 C11 1.482(2) . ?
N4 C3 1.477(2) . ?
N4 C5 1.507(2) . ?
N4 C21 1.483(2) . ?
N7 C6 1.477(2) . ?
N7 C8 1.5042(19) . ?
N7 C31 1.4862(19) . ?
N11 C12 1.331(2) . ?
N11 C16 1.346(2) . ?
N21 C22 1.337(2) . ?
N21 C26 1.344(2) . ?
N31 C32 1.334(2) . ?
N31 C36 1.3444(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.501(2) . ?
C12 C13A 1.401(3) . ?
C12 C13B 1.37(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.390(3) . ?
C14A C15A 1.403(3) . ?
C14A C18A 1.516(3) . ?
C15A H15A 0.9500 . ?
C15A C16 1.366(3) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.34(4) . ?
C14B C15B 1.27(3) . ?
C14B C18B 1.61(3) . ?
C15B H15B 0.9500 . ?
C15B C16 1.57(2) . ?
C16 C17 1.507(2) . ?
C18A H18A 1.0000 . ?
C18A C19A 1.544(4) . ?
C18A C20 1.508(3) . ?
C19A H19A 0.9801 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9798 . ?
C18B H18B 1.0000 . ?
C18B C19B 1.43(4) . ?
C18B C20 1.44(2) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9599 . ?
C20 H20B 0.9601 . ?
C20 H20C 0.9597 . ?
C20 H20D 0.9599 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(2) . ?
C22 C23 1.380(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 C25 1.385(3) . ?
C24 C28A 1.510(5) . ?
C24 C28B 1.571(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(2) . ?
C26 C27 1.514(2) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.522(7) . ?
C28A C30A 1.521(7) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9798 . ?
C30A H30B 0.9799 . ?
C30A H30C 0.9801 . ?
C28B H28B 1.0000 . ?
C28B C29B 1.515(10) . ?
C28B C30B 1.522(8) . ?
C29B H29D 0.9801 . ?
C29B H29E 0.9801 . ?
C29B H29F 0.9799 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.502(2) . ?
C32 C33 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(2) . ?
C34 C35 1.398(2) . ?
C34 C38 1.514(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(2) . ?
C36 C37 1.509(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.522(3) . ?
C38 C40 1.524(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2W 0.8499 . ?
O2W H2WB 0.7010 . ?
O3W H3W 0.8502 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8498 . ?
O4W H4W 0.8499 . ?
O4W H4WB 0.8499 . ?
O5W H5W 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8498 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8500 . ?

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
O11 Yb O21 84.26(4) . . ?
O11 Yb N1 124.54(4) . . ?
O11 Yb N4 90.20(4) . . ?
O11 Yb N7 148.69(4) . . ?
O11 Yb N11 65.21(4) . . ?
O11 Yb N21 66.69(4) . . ?
O11 Yb N31 141.34(4) . . ?
O21 Yb N1 149.71(4) . . ?
O21 Yb N4 127.21(4) . . ?
O21 Yb N7 93.20(4) . . ?
O21 Yb N11 136.73(4) . . ?
O21 Yb N21 65.78(4) . . ?
O21 Yb N31 69.21(4) . . ?
O31 Yb O11 83.73(4) . . ?
O31 Yb O21 81.72(4) . . ?
O31 Yb N1 91.58(4) . . ?
O31 Yb N4 149.77(4) . . ?
O31 Yb N7 126.90(4) . . ?
O31 Yb N11 65.82(4) . . ?
O31 Yb N21 137.20(4) . . ?
O31 Yb N31 65.53(4) . . ?
N4 Yb N1 67.71(4) . . ?
N7 Yb N1 67.35(4) . . ?
N7 Yb N4 66.60(4) . . ?
N11 Yb N1 62.70(4) . . ?
N11 Yb N4 84.73(4) . . ?
N11 Yb N7 128.86(4) . . ?
N21 Yb N1 130.41(4) . . ?
N21 Yb N4 63.96(4) . . ?
N21 Yb N7 83.77(4) . . ?
N21 Yb N11 121.38(4) . . ?
N31 Yb N1 81.09(4) . . ?
N31 Yb N4 128.14(4) . . ?
N31 Yb N7 63.41(4) . . ?
N31 Yb N11 116.85(4) . . ?
N31 Yb N21 121.53(4) . . ?
C17 O11 Yb 126.77(10) . . ?
C27 O21 Yb 125.54(10) . . ?
C37 O31 Yb 125.08(10) . . ?
C2 N1 Yb 113.20(9) . . ?
C9 N1 Yb 107.71(9) . . ?
C9 N1 C2 109.96(12) . . ?
C9 N1 C11 108.92(13) . . ?
C11 N1 Yb 107.93(9) . . ?
C11 N1 C2 109.03(12) . . ?
C3 N4 Yb 106.28(9) . . ?
C3 N4 C5 110.84(13) . . ?
C3 N4 C21 109.62(13) . . ?
C5 N4 Yb 114.96(9) . . ?
C21 N4 Yb 106.41(9) . . ?
C21 N4 C5 108.56(13) . . ?
C6 N7 Yb 108.41(9) . . ?
C6 N7 C8 109.88(12) . . ?
C6 N7 C31 110.09(12) . . ?
C8 N7 Yb 114.73(9) . . ?
C31 N7 Yb 105.29(9) . . ?
C31 N7 C8 108.32(12) . . ?
C12 N11 Yb 120.74(11) . . ?
C12 N11 C16 118.51(14) . . ?
C16 N11 Yb 117.39(10) . . ?
C22 N21 Yb 121.82(11) . . ?
C22 N21 C26 118.42(14) . . ?
C26 N21 Yb 119.11(10) . . ?
C32 N31 Yb 122.22(10) . . ?
C32 N31 C36 118.74(13) . . ?
C36 N31 Yb 118.90(10) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C3 114.32(13) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N4 C3 C2 111.80(13) . . ?
N4 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N4 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
N4 C5 C6 113.16(12) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N7 C6 C5 110.49(13) . . ?
N7 C6 H6A 109.6 . . ?
N7 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N7 C8 H8A 108.8 . . ?
N7 C8 H8B 108.8 . . ?
N7 C8 C9 113.96(13) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N1 C9 C8 111.83(13) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 C12 110.64(13) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N11 C12 C11 115.42(14) . . ?
N11 C12 C13A 120.76(18) . . ?
N11 C12 C13B 132.6(13) . . ?
C13A C12 C11 123.71(17) . . ?
C13B C12 C11 109.4(12) . . ?
C12 C13A H13A 119.6 . . ?
C14A C13A C12 120.8(2) . . ?
C14A C13A H13A 119.6 . . ?
C13A C14A C15A 117.2(2) . . ?
C13A C14A C18A 123.5(2) . . ?
C15A C14A C18A 119.3(2) . . ?
C14A C15A H15A 120.7 . . ?
C16 C15A C14A 118.58(19) . . ?
C16 C15A H15A 120.7 . . ?
C12 C13B H13B 124.4 . . ?
C14B C13B C12 111(2) . . ?
C14B C13B H13B 124.4 . . ?
C13B C14B C18B 121(2) . . ?
C15B C14B C13B 120(3) . . ?
C15B C14B C18B 118(2) . . ?
C14B C15B H15B 115.9 . . ?
C14B C15B C16 128(2) . . ?
C16 C15B H15B 115.9 . . ?
N11 C16 C15A 124.13(16) . . ?
N11 C16 C15B 107.8(8) . . ?
N11 C16 C17 114.06(14) . . ?
C15A C16 C17 121.78(16) . . ?
C17 C16 C15B 137.1(8) . . ?
O11 C17 C16 114.78(14) . . ?
O12 C17 O11 125.51(16) . . ?
O12 C17 C16 119.71(15) . . ?
C14A C18A H18A 107.4 . . ?
C14A C18A C19A 109.02(19) . . ?
C19A C18A H18A 107.4 . . ?
C20 C18A C14A 114.05(19) . . ?
C20 C18A H18A 107.4 . . ?
C20 C18A C19A 111.4(2) . . ?
C18A C19A H19A 109.4 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C14B C18B H18B 103.6 . . ?
C19B C18B C14B 113(2) . . ?
C19B C18B H18B 103.6 . . ?
C19B C18B C20 119.5(19) . . ?
C20 C18B C14B 111.6(17) . . ?
C20 C18B H18B 103.6 . . ?
C18B C19B H19D 110.9 . . ?
C18B C19B H19E 107.9 . . ?
C18B C19B H19F 109.6 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18A C20 H20A 109.3 . . ?
C18A C20 H20B 109.5 . . ?
C18A C20 H20C 109.6 . . ?
C18B C20 H20D 108.5 . . ?
C18B C20 H20E 108.7 . . ?
C18B C20 H20F 111.2 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N4 C21 H21A 109.8 . . ?
N4 C21 H21B 109.8 . . ?
N4 C21 C22 109.27(13) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
N21 C22 C21 114.73(14) . . ?
N21 C22 C23 122.18(16) . . ?
C23 C22 C21 122.98(15) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.64(17) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C28A 113.9(2) . . ?
C23 C24 C28B 129.3(3) . . ?
C25 C24 C23 117.83(17) . . ?
C25 C24 C28A 127.7(2) . . ?
C25 C24 C28B 112.3(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.52(17) . . ?
C26 C25 H25 120.2 . . ?
N21 C26 C25 122.31(16) . . ?
N21 C26 C27 113.97(14) . . ?
C25 C26 C27 123.58(15) . . ?
O21 C27 C26 115.30(13) . . ?
O22 C27 O21 126.27(16) . . ?
O22 C27 C26 118.43(15) . . ?
C24 C28A H28A 109.0 . . ?
C24 C28A C29A 105.1(4) . . ?
C24 C28A C30A 111.7(4) . . ?
C29A C28A H28A 109.0 . . ?
C30A C28A H28A 109.0 . . ?
C30A C28A C29A 113.0(4) . . ?
C28A C29A H29A 109.9 . . ?
C28A C29A H29B 110.3 . . ?
C28A C29A H29C 108.2 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.9 . . ?
C28A C30A H30B 108.2 . . ?
C28A C30A H30C 110.3 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C24 C28B H28B 110.0 . . ?
C29B C28B C24 111.2(5) . . ?
C29B C28B H28B 110.0 . . ?
C29B C28B C30B 112.4(5) . . ?
C30B C28B C24 102.9(4) . . ?
C30B C28B H28B 110.0 . . ?
C28B C29B H29D 108.5 . . ?
C28B C29B H29E 108.7 . . ?
C28B C29B H29F 111.2 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N7 C31 H31A 110.3 . . ?
N7 C31 H31B 110.3 . . ?
N7 C31 C32 106.97(12) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
N31 C32 C31 113.63(13) . . ?
N31 C32 C33 122.20(14) . . ?
C33 C32 C31 124.05(15) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.49(15) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 117.76(15) . . ?
C33 C34 C38 121.20(15) . . ?
C35 C34 C38 121.01(15) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.30(15) . . ?
C36 C35 H35 120.4 . . ?
N31 C36 C35 122.39(14) . . ?
N31 C36 C37 113.08(13) . . ?
C35 C36 C37 124.53(14) . . ?
O31 C37 C36 115.25(13) . . ?
O32 C37 O31 125.63(15) . . ?
O32 C37 C36 119.11(14) . . ?
C34 C38 H38 107.8 . . ?
C34 C38 C39 111.49(15) . . ?
C34 C38 C40 109.95(16) . . ?
C39 C38 H38 107.8 . . ?
C39 C38 C40 111.70(16) . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H1WA O1W H1WB 112.1 . . ?
H2WA O2W H2W 117.2 . . ?
H2WA O2W H2WB 98.7 . . ?
H2W O2W H2WB 125.3 . . ?
H3W O3W H3WA 101.0 . . ?
H3W O3W H3WB 99.8 . . ?
H4WA O4W H4W 109.6 . . ?
H4WA O4W H4WB 124.7 . . ?
H5W O5W H5WA 114.6 . . ?
H5WA O5W H5WB 115.4 . . ?
H6WA O6W H6WB 106.7 . . ?
H7WA O7W H7WB 97.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3W 0.85 2.05 2.883(2) 167.4 2_576
O1W H1WB O32 0.85 1.99 2.8290(18) 170.6 2_566
O2W H2WA O1W 0.85 2.06 2.877(2) 162.4 .
O2W H2W O2W 0.85 1.92 2.768(3) 172.1 2_676
O2W H2WB O3W 0.70 2.11 2.815(2) 179.9 .
O3W H3W O32 0.85 1.89 2.7355(17) 173.8 2_566
O3W H3WA O4W 0.85 1.97 2.806(2) 166.5 .
O3W H3WB O2W 0.85 2.06 2.815(2) 147.3 .
O4W H4WA O22 0.85 1.98 2.8200(19) 172.8 .
O4W H4W O5W 0.85 2.00 2.852(2) 179.7 2_566
O4W H4WB O3W 0.85 1.96 2.806(2) 174.0 .
O5W H5W O4W 0.85 2.26 2.852(2) 126.8 2_566
O5W H5WA O21 0.85 2.10 2.9413(19) 173.2 .
O5W H5WB O5W 0.85 2.00 2.790(3) 153.3 2_566
O6W H6WA O7W 0.85 2.03 2.858(2) 164.8 .
O6W H6WB O22 0.85 2.20 3.040(2) 169.4 .
O7W H7WA O11 0.85 2.18 3.0037(17) 164.2 .
O7W H7WB O12 0.85 1.97 2.7910(18) 160.7 2_567

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/water'
####################################################################### 
# 
# 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_18srv253
_database_code_depnum_ccdc_archive 'CCDC 1850294'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;

_ccdc_comments                   
'isomorphous with IMAYEC (Tb), OHIPAW (Eu), OHIPEA (Gd), OHIPIE (Lu)'

_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C27 H27 N6 O6 Yb, 3(H2 O)'
_chemical_formula_sum            'C27 H33 N6 O9 Yb'
_chemical_formula_weight         758.63
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.9466(3)
_cell_length_b                   11.7823(5)
_cell_length_c                   14.7072(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.3301(14)
_cell_angle_gamma                90
_cell_volume                     1358.81(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    3.509
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Krause et al, 2015) was used for absorption correction. 
 wR2(int) was 0.1170 before and 0.0401 after correction. The Ratio of minimum  
 to maximum transmission is 0.5469. The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             758
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.1460
-1.00 0.00 0.00 0.1330
0.00 0.00 1.00 0.0120
0.00 0.00 -1.00 0.0270
0.00 -1.00 0.00 0.0050
0.00 1.00 0.00 0.0080

_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.017
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 and 2 runs of 30 narrow-frame 
ω-scans (scan width 0.5°, 30s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.48 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.725
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                9393
_reflns_number_total             10726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 4177 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons et at., 2004, 2013). 
 x = -0.016(6) by classical fit to all intensities. 
 Hooft parameter y = -0.004(3).
;
_refine_ls_abs_structure_Flack   -0.017(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      0.983
_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)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0460
_refine_special_details          
;
 Water atom O(3W) is disordered between two positions with 
 occupancies 0.8 and (primed) 0.2, H atoms coinciding.
;
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3W') = Uanis(O3W)
3. Others
 Fixed Sof: O3W'(0.2) O3W(0.8)
4.a Riding coordinates:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.45272(2) 0.27528(2) 0.39823(2) 0.00835(3) Uani 1 1 d . . . . .
O11 O 0.6158(3) 0.1130(2) 0.42082(18) 0.0138(5) Uani 1 1 d . . . . .
O12 O 0.7243(3) -0.0456(2) 0.3709(2) 0.0195(6) Uani 1 1 d . . . . .
O21 O 0.6919(3) 0.3598(2) 0.48436(18) 0.0139(5) Uani 1 1 d . . . . .
O22 O 0.8128(4) 0.4364(3) 0.6178(2) 0.0225(7) Uani 1 1 d . . . . .
O31 O 0.6021(3) 0.3039(2) 0.27992(19) 0.0161(6) Uani 1 1 d . . . . .
O32 O 0.7149(3) 0.4106(3) 0.18064(18) 0.0190(6) Uani 1 1 d . . . . .
N1 N 0.1640(4) 0.2950(3) 0.2886(2) 0.0114(6) Uani 1 1 d . . . . .
N4 N 0.2033(4) 0.1786(3) 0.4630(2) 0.0112(6) Uani 1 1 d . . . . .
N7 N 0.2476(4) 0.4222(3) 0.4582(2) 0.0122(6) Uani 1 1 d . . . . .
N11 N 0.3893(4) 0.1320(3) 0.2732(2) 0.0116(6) Uani 1 1 d . . . . .
N21 N 0.5051(4) 0.2236(3) 0.5638(2) 0.0113(6) Uani 1 1 d . . . . .
N31 N 0.4920(4) 0.4782(3) 0.3610(2) 0.0110(6) Uani 1 1 d . . . . .
C2 C 0.0263(5) 0.2181(3) 0.3123(3) 0.0157(7) Uani 1 1 d . . . . .
H2A H -0.029048 0.179486 0.255429 0.019 Uiso 1 1 calc R . . . .
H2B H -0.061424 0.264917 0.335220 0.019 Uiso 1 1 calc R . . . .
C3 C 0.0897(5) 0.1288(3) 0.3842(3) 0.0146(7) Uani 1 1 d . . . . .
H3A H -0.009072 0.092887 0.406054 0.018 Uiso 1 1 calc R . . . .
H3B H 0.151785 0.069017 0.355806 0.018 Uiso 1 1 calc R . . . .
C5 C 0.1037(5) 0.2567(3) 0.5155(3) 0.0150(8) Uani 1 1 d . . . . .
H5A H 0.087245 0.218725 0.573455 0.018 Uiso 1 1 calc R . . . .
H5B H -0.010500 0.268910 0.478506 0.018 Uiso 1 1 calc R . . . .
C6 C 0.1854(6) 0.3707(4) 0.5389(3) 0.0151(8) Uani 1 1 d . . . . .
H6A H 0.101282 0.422196 0.560120 0.018 Uiso 1 1 calc R . . . .
H6B H 0.282251 0.361664 0.589921 0.018 Uiso 1 1 calc R . . . .
C8 C 0.1000(5) 0.4556(3) 0.3862(3) 0.0145(7) Uani 1 1 d . . . . .
H8A H 0.089664 0.539363 0.385792 0.017 Uiso 1 1 calc R . . . .
H8B H -0.005930 0.424079 0.403464 0.017 Uiso 1 1 calc R . . . .
C9 C 0.1145(5) 0.4159(3) 0.2898(3) 0.0127(7) Uani 1 1 d . . . . .
H9A H 0.003672 0.426840 0.249136 0.015 Uiso 1 1 calc R . . . .
H9B H 0.200681 0.462586 0.265404 0.015 Uiso 1 1 calc R . . . .
C11 C 0.1943(5) 0.2665(4) 0.1943(3) 0.0148(7) Uani 1 1 d . . . . .
H11A H 0.267545 0.325098 0.172448 0.018 Uiso 1 1 calc R . . . .
H11B H 0.084411 0.264711 0.151541 0.018 Uiso 1 1 calc R . . . .
C12 C 0.2795(5) 0.1528(3) 0.1954(3) 0.0137(8) Uani 1 1 d . . . . .
C13 C 0.2563(5) 0.0778(3) 0.1226(3) 0.0157(8) Uani 1 1 d . . . . .
H13 H 0.175714 0.093395 0.068983 0.019 Uiso 1 1 calc R . . . .
C14 C 0.3520(5) -0.0203(4) 0.1290(3) 0.0177(8) Uani 1 1 d . . . . .
H14 H 0.336378 -0.073872 0.080105 0.021 Uiso 1 1 calc R . . . .
C15 C 0.4714(5) -0.0404(3) 0.2073(3) 0.0149(7) Uani 1 1 d . . . . .
H15 H 0.540455 -0.106648 0.212554 0.018 Uiso 1 1 calc R . . . .
C16 C 0.4869(5) 0.0389(3) 0.2775(3) 0.0115(7) Uani 1 1 d . . . . .
C17 C 0.6207(5) 0.0332(3) 0.3639(3) 0.0124(7) Uani 1 1 d . . . . .
C21 C 0.2833(5) 0.0888(3) 0.5269(3) 0.0129(7) Uani 1 1 d . . . . .
H21A H 0.337424 0.030922 0.492333 0.015 Uiso 1 1 calc R . . . .
H21B H 0.195603 0.051049 0.557006 0.015 Uiso 1 1 calc R . . . .
C22 C 0.4150(5) 0.1435(3) 0.5981(3) 0.0125(7) Uani 1 1 d . . . . .
C23 C 0.4410(5) 0.1174(4) 0.6912(3) 0.0177(8) Uani 1 1 d . . . . .
H23 H 0.377293 0.058702 0.714081 0.021 Uiso 1 1 calc R . . . .
C24 C 0.5613(5) 0.1783(4) 0.7502(3) 0.0222(9) Uani 1 1 d . . . . .
H24 H 0.579214 0.163096 0.814488 0.027 Uiso 1 1 calc R . . . .
C25 C 0.6559(5) 0.2619(4) 0.7147(3) 0.0194(8) Uani 1 1 d . . . . .
H25 H 0.739545 0.304481 0.753949 0.023 Uiso 1 1 calc R . . . .
C26 C 0.6250(5) 0.2816(3) 0.6201(3) 0.0134(7) Uani 1 1 d . . . . .
C27 C 0.7190(5) 0.3678(3) 0.5715(3) 0.0140(7) Uani 1 1 d . . . . .
C31 C 0.3512(6) 0.5228(4) 0.4884(3) 0.0127(10) Uani 1 1 d . . . . .
H31A H 0.429842 0.504946 0.545996 0.015 Uiso 1 1 calc R . . . .
H31B H 0.275681 0.585393 0.501597 0.015 Uiso 1 1 calc R . . . .
C32 C 0.4529(7) 0.5604(3) 0.4159(2) 0.0123(8) Uani 1 1 d . . . . .
C33 C 0.5134(5) 0.6700(3) 0.4107(3) 0.0171(8) Uani 1 1 d . . . . .
H33 H 0.481249 0.728037 0.449395 0.021 Uiso 1 1 calc R . . . .
C34 C 0.6223(6) 0.6938(4) 0.3479(3) 0.0217(9) Uani 1 1 d . . . . .
H34 H 0.667081 0.768018 0.343500 0.026 Uiso 1 1 calc R . . . .
C35 C 0.6641(5) 0.6072(4) 0.2918(3) 0.0189(8) Uani 1 1 d . . . . .
H35 H 0.737253 0.621480 0.248004 0.023 Uiso 1 1 calc R . . . .
C36 C 0.5990(6) 0.5012(4) 0.3002(3) 0.0122(9) Uani 1 1 d . . . . .
C37 C 0.6421(5) 0.3977(4) 0.2482(3) 0.0132(8) Uani 1 1 d . . . . .
O3W' O 0.750(2) 0.1574(17) 0.1287(13) 0.0330(11) Uani 0.2 1 d . . P A 1
O3W O 0.8024(6) 0.1883(4) 0.0924(3) 0.0330(11) Uani 0.8 1 d . . P B 2
H3WA H 0.780122 0.235644 0.132362 0.049 Uiso 1 1 d R . . . .
H3WB H 0.710212 0.159584 0.064672 0.049 Uiso 1 1 d R . . . .
O1W O 0.5053(4) 0.1602(3) -0.03415(19) 0.0244(7) Uani 1 1 d . . . . .
H1WA H 0.432613 0.117850 -0.066609 0.037 Uiso 1 1 d R . . . .
H1WB H 0.453743 0.222850 -0.030859 0.037 Uiso 1 1 d R . . . .
O2W O 0.4376(4) 0.3708(3) 0.0344(2) 0.0249(7) Uani 1 1 d . . . . .
H2WA H 0.354881 0.413259 0.042417 0.037 Uiso 1 1 d R . . . .
H2WB H 0.507331 0.375829 0.084477 0.037 Uiso 1 1 d R . . . .


_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 O11 2.303(3) . ?
Yb O21 2.330(3) . ?
Yb O31 2.285(3) . ?
Yb N1 2.592(3) . ?
Yb N4 2.598(3) . ?
Yb N7 2.626(3) . ?
Yb N11 2.487(3) . ?
Yb N21 2.479(3) . ?
Yb N31 2.484(3) . ?
O11 C17 1.264(4) . ?
O12 C17 1.234(4) . ?
O21 C27 1.268(4) . ?
O22 C27 1.229(5) . ?
O31 C37 1.260(5) . ?
O32 C37 1.237(5) . ?
N1 C2 1.505(5) . ?
N1 C9 1.478(5) . ?
N1 C11 1.485(5) . ?
N4 C3 1.472(5) . ?
N4 C5 1.506(5) . ?
N4 C21 1.487(5) . ?
N7 C6 1.487(5) . ?
N7 C8 1.500(5) . ?
N7 C31 1.470(5) . ?
N11 C12 1.344(5) . ?
N11 C16 1.338(5) . ?
N21 C22 1.332(5) . ?
N21 C26 1.344(5) . ?
N31 C32 1.330(4) . ?
N31 C36 1.357(5) . ?
C2 C3 1.519(5) . ?
C5 C6 1.507(6) . ?
C8 C9 1.515(5) . ?
C11 C12 1.499(6) . ?
C12 C13 1.377(5) . ?
C13 C14 1.379(6) . ?
C14 C15 1.389(5) . ?
C15 C16 1.383(5) . ?
C16 C17 1.520(5) . ?
C21 C22 1.501(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.383(6) . ?
C24 C25 1.392(6) . ?
C25 C26 1.391(6) . ?
C26 C27 1.508(6) . ?
C31 C32 1.505(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.394(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.365(7) . ?
C36 C37 1.508(7) . ?

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
O11 Yb O21 83.46(10) . . ?
O11 Yb N1 125.79(10) . . ?
O11 Yb N4 91.59(10) . . ?
O11 Yb N7 149.76(9) . . ?
O11 Yb N11 65.48(9) . . ?
O11 Yb N21 69.73(10) . . ?
O11 Yb N31 137.97(10) . . ?
O21 Yb N1 149.50(11) . . ?
O21 Yb N4 126.28(9) . . ?
O21 Yb N7 91.82(10) . . ?
O21 Yb N11 137.88(10) . . ?
O21 Yb N21 65.08(10) . . ?
O21 Yb N31 65.66(10) . . ?
O31 Yb O11 83.27(10) . . ?
O31 Yb O21 82.65(10) . . ?
O31 Yb N1 91.72(10) . . ?
O31 Yb N4 149.98(10) . . ?
O31 Yb N7 125.86(10) . . ?
O31 Yb N11 66.74(10) . . ?
O31 Yb N21 139.39(10) . . ?
O31 Yb N31 65.81(10) . . ?
N1 Yb N4 67.45(10) . . ?
N1 Yb N7 67.34(10) . . ?
N4 Yb N7 67.29(10) . . ?
N11 Yb N1 63.15(10) . . ?
N11 Yb N4 84.17(10) . . ?
N11 Yb N7 129.31(10) . . ?
N21 Yb N1 128.58(10) . . ?
N21 Yb N4 63.15(10) . . ?
N21 Yb N7 81.16(10) . . ?
N21 Yb N11 122.78(11) . . ?
N21 Yb N31 116.49(10) . . ?
N31 Yb N1 84.64(10) . . ?
N31 Yb N4 129.35(10) . . ?
N31 Yb N7 63.06(10) . . ?
N31 Yb N11 120.51(10) . . ?
C17 O11 Yb 126.8(2) . . ?
C27 O21 Yb 124.8(2) . . ?
C37 O31 Yb 127.2(3) . . ?
C2 N1 Yb 113.9(2) . . ?
C9 N1 Yb 106.8(2) . . ?
C9 N1 C2 111.9(3) . . ?
C9 N1 C11 108.3(3) . . ?
C11 N1 Yb 107.4(2) . . ?
C11 N1 C2 108.3(3) . . ?
C3 N4 Yb 107.0(2) . . ?
C3 N4 C5 109.9(3) . . ?
C3 N4 C21 111.1(3) . . ?
C5 N4 Yb 114.6(2) . . ?
C21 N4 Yb 105.7(2) . . ?
C21 N4 C5 108.5(3) . . ?
C6 N7 Yb 107.7(2) . . ?
C6 N7 C8 110.3(3) . . ?
C8 N7 Yb 113.1(2) . . ?
C31 N7 Yb 106.6(2) . . ?
C31 N7 C6 109.3(3) . . ?
C31 N7 C8 109.7(3) . . ?
C12 N11 Yb 122.1(3) . . ?
C16 N11 Yb 118.3(2) . . ?
C16 N11 C12 118.8(3) . . ?
C22 N21 Yb 122.1(2) . . ?
C22 N21 C26 119.8(3) . . ?
C26 N21 Yb 118.1(3) . . ?
C32 N31 Yb 121.1(2) . . ?
C32 N31 C36 119.2(4) . . ?
C36 N31 Yb 116.9(3) . . ?
N1 C2 C3 114.0(3) . . ?
N4 C3 C2 111.4(3) . . ?
N4 C5 C6 114.8(3) . . ?
N7 C6 C5 111.6(3) . . ?
N7 C8 C9 114.2(3) . . ?
N1 C9 C8 111.7(3) . . ?
N1 C11 C12 109.5(3) . . ?
N11 C12 C11 113.7(3) . . ?
N11 C12 C13 122.0(4) . . ?
C13 C12 C11 124.1(3) . . ?
C12 C13 C14 118.8(4) . . ?
C13 C14 C15 119.6(4) . . ?
C16 C15 C14 118.0(4) . . ?
N11 C16 C15 122.5(3) . . ?
N11 C16 C17 113.5(3) . . ?
C15 C16 C17 124.0(3) . . ?
O11 C17 C16 115.3(3) . . ?
O12 C17 O11 126.6(4) . . ?
O12 C17 C16 118.0(3) . . ?
N4 C21 C22 108.3(3) . . ?
N21 C22 C21 113.3(3) . . ?
N21 C22 C23 121.9(4) . . ?
C23 C22 C21 124.7(4) . . ?
C24 C23 C22 118.8(4) . . ?
C23 C24 C25 119.5(4) . . ?
C26 C25 C24 118.3(4) . . ?
N21 C26 C25 121.6(4) . . ?
N21 C26 C27 113.9(3) . . ?
C25 C26 C27 124.4(4) . . ?
O21 C27 C26 114.4(3) . . ?
O22 C27 O21 126.7(4) . . ?
O22 C27 C26 118.9(3) . . ?
N7 C31 C32 111.2(4) . . ?
N31 C32 C31 114.9(3) . . ?
N31 C32 C33 121.9(4) . . ?
C33 C32 C31 123.0(4) . . ?
C32 C33 C34 118.8(4) . . ?
C35 C34 C33 118.8(4) . . ?
C36 C35 C34 119.3(4) . . ?
N31 C36 C35 122.0(4) . . ?
N31 C36 C37 113.0(4) . . ?
C35 C36 C37 125.0(4) . . ?
O31 C37 Yb 34.54(18) . . ?
O31 C37 C36 115.4(4) . . ?
O32 C37 Yb 160.0(3) . . ?
O32 C37 O31 125.7(4) . . ?
O32 C37 C36 118.9(4) . . ?
C36 C37 Yb 81.0(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C34 H34 O12 0.95 2.27 3.179(5) 161.2 1_565 yes
O3W' H3WA O32 0.95 2.27 3.10(2) 146.2 . yes
O3W H3WA O32 0.85 2.27 3.052(5) 153.8 . yes
O3W' H3WB O1W 0.94 2.00 2.831(19) 145.9 . yes
O3W H3WB O1W 0.85 2.00 2.779(5) 152.3 . yes
O1W H1WA O12 0.85 1.95 2.783(4) 165.4 2_454 yes
O1W H1WB O2W 0.85 2.00 2.765(4) 148.4 . yes
O2W H2WA O22 0.85 2.14 2.836(4) 138.3 2_464 yes
O2W H2WB O32 0.85 2.03 2.857(4) 163.6 . yes

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/methanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_YbL4_18srv138
_database_code_depnum_ccdc_archive 'CCDC 1849025'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;

_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C30 H33 N6 O9 Yb, 4(C H4 O)'
_chemical_formula_sum            'C34 H49 N6 O13 Yb'
_chemical_formula_weight         922.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8898(3)
_cell_length_b                   14.8884(6)
_cell_length_c                   15.9436(7)
_cell_angle_alpha                95.4509(16)
_cell_angle_beta                 93.4986(15)
_cell_angle_gamma                96.4015(15)
_cell_volume                     1847.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0799 before and 0.0396 after correction. 
The Ratio of minimum to maximum transmission is 0.8373. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.573
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8888
_reflns_number_total             10767
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      0.989
_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)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0560
_refine_special_details          
; A methanol molecule is disordered between positions HO(4S)C(4S)H₃  
and HO(5S)C(5S)H₃ with occupancies 0.85 and 0.15, respectively.
;
_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 O(H) groups
2. Restrained distances
 O5S-C5S
 1.4 with sigma of 0.02
3. Others
 Uiso(H18A)=Uiso(H18B)=Uiso(H18C)=FVAR(1)
 Uiso(H28A)=Uiso(H28B)=Uiso(H28C)=FVAR(2)
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(3)
 Uiso(H4SA)=Uiso(H4SB)=Uiso(H4SC)=Uiso(H5SA)=Uiso(H5SB)=Uiso(H5SC)=FVAR(4)
 Uiso(H3SA)=Uiso(H3SB)=Uiso(H3SC)=FVAR(5)
 Uiso(H1SA)=Uiso(H1SB)=Uiso(H1SC)=FVAR(6)
 Uiso(H2SA)=Uiso(H2SB)=Uiso(H2SC)=FVAR(7)
 Fixed Sof: O4S(0.85) H4S(0.85) C4S(0.85) H4SA(0.85) H4SB(0.85) H4SC(0.85)
 O5S(0.15) H5S(0.15) C5S(0.15) H5SA(0.15) H5SB(0.15) H5SC(0.15)
4.a Riding coordinates:
 C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C3S(H3SA,H3SB,
 H3SC), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
4.e Idealised tetrahedral OH refined as rotating group:
 O4S(H4S), O3S(H3S), O1S(H1S), O2S(H2S), O5S(H5S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.40831(2) 0.28802(2) 0.26528(2) 0.01025(3) Uani 1 1 d . . . . .
O11 O 0.5606(2) 0.30340(11) 0.14708(10) 0.0151(4) Uani 1 1 d . . . . .
O12 O 0.6776(2) 0.38345(12) 0.04859(11) 0.0193(4) Uani 1 1 d . . . . .
O13 O 0.5445(2) 0.70497(11) 0.16196(11) 0.0237(4) Uani 1 1 d . . . . .
O21 O 0.5820(2) 0.17201(11) 0.28665(10) 0.0152(4) Uani 1 1 d . . . . .
O22 O 0.6515(2) 0.03087(11) 0.25990(11) 0.0174(4) Uani 1 1 d . . . . .
O23 O 0.2462(2) -0.07726(11) -0.00829(11) 0.0194(4) Uani 1 1 d . . . . .
O31 O 0.6382(2) 0.38171(11) 0.33206(10) 0.0158(4) Uani 1 1 d . . . . .
O32 O 0.7832(2) 0.45139(11) 0.45010(11) 0.0178(4) Uani 1 1 d . . . . .
O33 O 0.6525(2) 0.20631(11) 0.64745(11) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.1967(2) 0.39586(13) 0.32304(12) 0.0132(4) Uani 1 1 d . . . . .
N4 N 0.1119(2) 0.26638(13) 0.17654(12) 0.0120(4) Uani 1 1 d . . . . .
N7 N 0.1586(2) 0.20409(13) 0.34099(13) 0.0133(4) Uani 1 1 d . . . . .
N11 N 0.4323(2) 0.44101(13) 0.21728(12) 0.0120(4) Uani 1 1 d . . . . .
N21 N 0.3473(2) 0.15053(13) 0.16312(12) 0.0109(4) Uani 1 1 d . . . . .
N31 N 0.4628(2) 0.26746(13) 0.41579(12) 0.0112(4) Uani 1 1 d . . . . .
C2 C 0.0439(3) 0.40215(17) 0.26386(15) 0.0160(5) Uani 1 1 d . . . . .
H2A H 0.029644 0.467026 0.260870 0.019 Uiso 1 1 calc R . . . .
H2B H -0.059441 0.373131 0.287308 0.019 Uiso 1 1 calc R . . . .
C3 C 0.0560(3) 0.35750(16) 0.17467(15) 0.0146(5) Uani 1 1 d . . . . .
H3A H -0.057128 0.352361 0.142967 0.018 Uiso 1 1 calc R . . . .
H3B H 0.138307 0.395991 0.145009 0.018 Uiso 1 1 calc R . . . .
C5 C -0.0242(3) 0.20253(16) 0.20852(15) 0.0147(5) Uani 1 1 d . . . . .
H5A H -0.080161 0.160613 0.160366 0.018 Uiso 1 1 calc R . . . .
H5B H -0.112052 0.238078 0.232252 0.018 Uiso 1 1 calc R . . . .
C6 C 0.0426(3) 0.14701(16) 0.27550(15) 0.0149(5) Uani 1 1 d . . . . .
H6A H -0.055139 0.116915 0.302486 0.018 Uiso 1 1 calc R . . . .
H6B H 0.104578 0.099055 0.248473 0.018 Uiso 1 1 calc R . . . .
C8 C 0.0607(3) 0.26746(16) 0.39245(16) 0.0156(5) Uani 1 1 d . . . . .
H8A H 0.049120 0.245632 0.448800 0.019 Uiso 1 1 calc R . . . .
H8B H -0.055783 0.264977 0.364812 0.019 Uiso 1 1 calc R . . . .
C9 C 0.1414(3) 0.36558(16) 0.40418(15) 0.0152(5) Uani 1 1 d . . . . .
H9A H 0.057690 0.404796 0.426639 0.018 Uiso 1 1 calc R . . . .
H9B H 0.241370 0.371871 0.445837 0.018 Uiso 1 1 calc R . . . .
C11 C 0.2940(3) 0.48755(16) 0.34015(16) 0.0161(5) Uani 1 1 d . . . . .
H11A H 0.380681 0.488256 0.387892 0.019 Uiso 1 1 calc R . . . .
H11B H 0.215443 0.532720 0.355932 0.019 Uiso 1 1 calc R . . . .
C12 C 0.3800(3) 0.51185(16) 0.26335(15) 0.0137(5) Uani 1 1 d . . . . .
C13 C 0.4150(3) 0.59977(17) 0.24338(16) 0.0183(5) Uani 1 1 d . . . . .
H13 H 0.374683 0.648452 0.276384 0.022 Uiso 1 1 calc R . . . .
C14 C 0.5092(3) 0.61668(17) 0.17490(16) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.5651(3) 0.54417(16) 0.12746(16) 0.0153(5) Uani 1 1 d . . . . .
H15 H 0.628772 0.553215 0.079669 0.018 Uiso 1 1 calc R . . . .
C16 C 0.5249(3) 0.45849(16) 0.15205(15) 0.0114(5) Uani 1 1 d . . . . .
C17 C 0.5945(3) 0.37538(16) 0.11092(15) 0.0135(5) Uani 1 1 d . . . . .
C18 C 0.6471(3) 0.72539(17) 0.09363(17) 0.0225(6) Uani 1 1 d . . . . .
H18A H 0.583821 0.701602 0.039862 0.024(4) Uiso 1 1 calc GR . . . .
H18B H 0.753147 0.697173 0.099188 0.024(4) Uiso 1 1 calc GR . . . .
H18C H 0.674673 0.791380 0.095071 0.024(4) Uiso 1 1 calc GR . . . .
C21 C 0.1484(3) 0.23051(16) 0.09080(15) 0.0124(5) Uani 1 1 d . . . . .
H21A H 0.224626 0.276434 0.065619 0.015 Uiso 1 1 calc R . . . .
H21B H 0.040653 0.216941 0.054368 0.015 Uiso 1 1 calc R . . . .
C22 C 0.2327(3) 0.14568(16) 0.09606(15) 0.0119(5) Uani 1 1 d . . . . .
C23 C 0.2002(3) 0.07040(16) 0.03799(15) 0.0134(5) Uani 1 1 d . . . . .
H23 H 0.119593 0.069379 -0.008954 0.016 Uiso 1 1 calc R . . . .
C24 C 0.2875(3) -0.00430(16) 0.04918(15) 0.0140(5) Uani 1 1 d . . . . .
C25 C 0.4097(3) 0.00086(16) 0.11679(15) 0.0144(5) Uani 1 1 d . . . . .
H25 H 0.473595 -0.048391 0.125165 0.017 Uiso 1 1 calc R . . . .
C26 C 0.4352(3) 0.07967(16) 0.17126(15) 0.0116(5) Uani 1 1 d . . . . .
C27 C 0.5681(3) 0.09459(16) 0.24551(15) 0.0130(5) Uani 1 1 d . . . . .
C28 C 0.3335(3) -0.15601(16) 0.00249(17) 0.0207(6) Uani 1 1 d . . . . .
H28A H 0.298463 -0.202582 -0.044904 0.016(4) Uiso 1 1 calc GR . . . .
H28B H 0.304112 -0.180192 0.055476 0.016(4) Uiso 1 1 calc GR . . . .
H28C H 0.457331 -0.138720 0.004199 0.016(4) Uiso 1 1 calc GR . . . .
C31 C 0.2370(3) 0.14497(16) 0.39731(15) 0.0142(5) Uani 1 1 d . . . . .
H31A H 0.279771 0.094266 0.363233 0.017 Uiso 1 1 calc R . . . .
H31B H 0.150339 0.118880 0.433358 0.017 Uiso 1 1 calc R . . . .
C32 C 0.3828(3) 0.19901(16) 0.45199(15) 0.0137(5) Uani 1 1 d . . . . .
C33 C 0.4334(3) 0.17642(16) 0.53082(15) 0.0137(5) Uani 1 1 d . . . . .
H33 H 0.368910 0.129828 0.556145 0.016 Uiso 1 1 calc R . . . .
C34 C 0.5818(3) 0.22390(16) 0.57222(15) 0.0141(5) Uani 1 1 d . . . . .
C35 C 0.6669(3) 0.29562(16) 0.53503(15) 0.0137(5) Uani 1 1 d . . . . .
H35 H 0.767272 0.329886 0.562375 0.016 Uiso 1 1 calc R . . . .
C36 C 0.6021(3) 0.31522(16) 0.45826(15) 0.0118(5) Uani 1 1 d . . . . .
C37 C 0.6835(3) 0.39026(16) 0.41051(16) 0.0132(5) Uani 1 1 d . . . . .
C38 C 0.5651(4) 0.13459(18) 0.68839(17) 0.0231(6) Uani 1 1 d . . . . .
H38A H 0.558208 0.077260 0.651975 0.024(4) Uiso 1 1 calc GR . . . .
H38B H 0.449412 0.148742 0.698947 0.024(4) Uiso 1 1 calc GR . . . .
H38C H 0.627996 0.128870 0.742180 0.024(4) Uiso 1 1 calc GR . . . .
O4S O 0.8792(4) -0.06545(19) 0.16604(16) 0.0438(7) Uani 0.85 1 d . . P A 1
H4S H 0.803631 -0.039055 0.189822 0.066 Uiso 0.85 1 calc GR . P A 1
C4S C 0.9594(7) -0.1150(4) 0.2229(3) 0.0454(14) Uani 0.85 1 d . . P A 1
H4SA H 1.034794 -0.151886 0.191710 0.089(10) Uiso 0.85 1 d R . P A 1
H4SB H 1.027204 -0.074336 0.267650 0.089(10) Uiso 0.85 1 d R . P A 1
H4SC H 0.930594 -0.166686 0.255310 0.089(10) Uiso 0.85 1 d R . P A 1
O3S O 0.9514(2) 0.60389(13) 0.39151(13) 0.0283(5) Uani 1 1 d . . . . .
H3S H 0.906036 0.555443 0.407848 0.042 Uiso 1 1 calc GR . . . .
C3S C 0.8338(5) 0.6397(3) 0.3416(2) 0.0603(12) Uani 1 1 d . . . . .
H3SA H 0.743693 0.659908 0.376010 0.100(9) Uiso 1 1 calc GR . . . .
H3SB H 0.783201 0.593279 0.296642 0.100(9) Uiso 1 1 calc GR . . . .
H3SC H 0.890363 0.691602 0.316447 0.100(9) Uiso 1 1 calc GR . . . .
O1S O 0.9389(4) 0.34259(19) -0.0519(2) 0.0778(10) Uani 1 1 d . . . . .
H1S H 0.851369 0.344541 -0.024634 0.117 Uiso 1 1 calc GR . . . .
C1S C 0.9558(5) 0.4141(3) -0.0986(3) 0.0581(11) Uani 1 1 d . . . . .
H1SA H 0.971279 0.392333 -0.157231 0.105(10) Uiso 1 1 calc GR . . . .
H1SB H 1.055468 0.456476 -0.075679 0.105(10) Uiso 1 1 calc GR . . . .
H1SC H 0.852758 0.445198 -0.096509 0.105(10) Uiso 1 1 calc GR . . . .
O2S O 0.8231(2) -0.00343(12) 0.40903(11) 0.0220(4) Uani 1 1 d . . . . .
H2S H 0.774894 0.008647 0.363702 0.033 Uiso 1 1 calc GR . . . .
C2S C 0.7891(4) 0.05958(19) 0.47584(19) 0.0303(7) Uani 1 1 d . . . . .
H2SA H 0.781801 0.118946 0.454935 0.049(6) Uiso 1 1 calc GR . . . .
H2SB H 0.881350 0.065000 0.520686 0.049(6) Uiso 1 1 calc GR . . . .
H2SC H 0.680385 0.038600 0.498322 0.049(6) Uiso 1 1 calc GR . . . .
O5S O 1.0346(18) -0.1544(9) 0.1328(8) 0.033(3) Uiso 0.15 1 d D . P B 2
H5S H 1.014999 -0.209653 0.114801 0.049 Uiso 0.15 1 calc GR . P B 2
C5S C 0.984(5) -0.142(2) 0.2142(15) 0.039(9) Uiso 0.15 1 d D . P B 2
H5SA H 0.859667 -0.141349 0.211928 0.089(10) Uiso 0.15 1 d R . P B 2
H5SB H 1.015116 -0.192799 0.244098 0.089(10) Uiso 0.15 1 d R . P B 2
H5SC H 1.040006 -0.084639 0.244098 0.089(10) Uiso 0.15 1 d 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
Yb O11 2.3120(16) . ?
Yb O21 2.3580(16) . ?
Yb O31 2.2992(16) . ?
Yb N1 2.5917(19) . ?
Yb N4 2.6299(19) . ?
Yb N7 2.632(2) . ?
Yb N11 2.4622(19) . ?
Yb N21 2.4751(19) . ?
Yb N31 2.4657(19) . ?
O11 C17 1.275(3) . ?
O12 C17 1.232(3) . ?
O13 C14 1.351(3) . ?
O13 C18 1.432(3) . ?
O21 C27 1.261(3) . ?
O22 C27 1.244(3) . ?
O23 C24 1.349(3) . ?
O23 C28 1.443(3) . ?
O31 C37 1.270(3) . ?
O32 C37 1.231(3) . ?
O33 C34 1.353(3) . ?
O33 C38 1.437(3) . ?
N1 C2 1.502(3) . ?
N1 C9 1.485(3) . ?
N1 C11 1.482(3) . ?
N4 C3 1.475(3) . ?
N4 C5 1.499(3) . ?
N4 C21 1.477(3) . ?
N7 C6 1.480(3) . ?
N7 C8 1.501(3) . ?
N7 C31 1.472(3) . ?
N11 C12 1.345(3) . ?
N11 C16 1.336(3) . ?
N21 C22 1.348(3) . ?
N21 C26 1.338(3) . ?
N31 C32 1.335(3) . ?
N31 C36 1.347(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.490(3) . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 C17 1.518(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(3) . ?
C22 C23 1.374(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(3) . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 C27 1.516(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(3) . ?
C32 C33 1.379(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 C35 1.397(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(3) . ?
C36 C37 1.517(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O4S H4S 0.8400 . ?
O4S C4S 1.389(5) . ?
C4S H4SA 0.9799 . ?
C4S H4SB 0.9803 . ?
C4S H4SC 0.9800 . ?
O3S H3S 0.8400 . ?
O3S C3S 1.371(4) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.355(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.410(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O5S H5S 0.8400 . ?
O5S C5S 1.382(18) . ?
C5S H5SA 0.9801 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9799 . ?

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
O11 Yb O21 83.45(6) . . ?
O11 Yb N1 126.19(6) . . ?
O11 Yb N4 92.89(6) . . ?
O11 Yb N7 150.11(6) . . ?
O11 Yb N11 65.24(6) . . ?
O11 Yb N21 69.10(6) . . ?
O11 Yb N31 138.65(6) . . ?
O21 Yb N1 149.35(6) . . ?
O21 Yb N4 125.34(6) . . ?
O21 Yb N7 91.30(6) . . ?
O21 Yb N11 139.06(6) . . ?
O21 Yb N21 64.79(6) . . ?
O21 Yb N31 67.14(6) . . ?
O31 Yb O11 83.34(6) . . ?
O31 Yb O21 83.88(6) . . ?
O31 Yb N1 91.45(6) . . ?
O31 Yb N4 150.06(6) . . ?
O31 Yb N7 125.46(6) . . ?
O31 Yb N11 67.58(6) . . ?
O31 Yb N21 139.69(6) . . ?
O31 Yb N31 65.82(6) . . ?
N1 Yb N4 66.90(6) . . ?
N1 Yb N7 66.93(6) . . ?
N4 Yb N7 66.35(6) . . ?
N11 Yb N1 63.42(6) . . ?
N11 Yb N4 83.83(6) . . ?
N11 Yb N7 128.95(6) . . ?
N11 Yb N21 121.03(6) . . ?
N11 Yb N31 120.75(6) . . ?
N21 Yb N1 128.45(6) . . ?
N21 Yb N4 63.14(6) . . ?
N21 Yb N7 82.01(6) . . ?
N31 Yb N1 83.28(6) . . ?
N31 Yb N4 127.58(6) . . ?
N31 Yb N7 62.46(6) . . ?
N31 Yb N21 118.10(6) . . ?
C17 O11 Yb 127.15(15) . . ?
C14 O13 C18 117.5(2) . . ?
C27 O21 Yb 126.25(15) . . ?
C24 O23 C28 117.19(19) . . ?
C37 O31 Yb 126.47(15) . . ?
C34 O33 C38 117.25(19) . . ?
C2 N1 Yb 114.84(14) . . ?
C9 N1 Yb 108.01(14) . . ?
C9 N1 C2 110.31(18) . . ?
C11 N1 Yb 106.66(14) . . ?
C11 N1 C2 108.21(19) . . ?
C11 N1 C9 108.61(18) . . ?
C3 N4 Yb 106.68(14) . . ?
C3 N4 C5 110.44(18) . . ?
C3 N4 C21 109.93(18) . . ?
C5 N4 Yb 115.17(13) . . ?
C21 N4 Yb 105.22(13) . . ?
C21 N4 C5 109.20(18) . . ?
C6 N7 Yb 108.04(13) . . ?
C6 N7 C8 110.33(18) . . ?
C8 N7 Yb 113.54(13) . . ?
C31 N7 Yb 106.91(13) . . ?
C31 N7 C6 109.08(18) . . ?
C31 N7 C8 108.82(18) . . ?
C12 N11 Yb 121.58(15) . . ?
C16 N11 Yb 119.63(15) . . ?
C16 N11 C12 117.8(2) . . ?
C22 N21 Yb 122.11(15) . . ?
C26 N21 Yb 119.91(15) . . ?
C26 N21 C22 117.9(2) . . ?
C32 N31 Yb 122.71(15) . . ?
C32 N31 C36 117.8(2) . . ?
C36 N31 Yb 118.05(15) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
N1 C2 C3 113.89(19) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N4 C3 C2 111.0(2) . . ?
N4 C3 H3A 109.4 . . ?
N4 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N4 C5 H5A 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N4 C5 C6 113.67(19) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N7 C6 C5 111.75(19) . . ?
N7 C6 H6A 109.3 . . ?
N7 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N7 C8 H8A 108.6 . . ?
N7 C8 H8B 108.6 . . ?
N7 C8 C9 114.54(19) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
N1 C9 C8 111.04(19) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N1 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
N1 C11 C12 109.62(19) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N11 C12 C11 114.3(2) . . ?
N11 C12 C13 121.9(2) . . ?
C13 C12 C11 123.6(2) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
O13 C14 C13 115.8(2) . . ?
O13 C14 C15 125.2(2) . . ?
C13 C14 C15 118.9(2) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 H15 121.2 . . ?
N11 C16 C15 124.1(2) . . ?
N11 C16 C17 113.4(2) . . ?
C15 C16 C17 122.4(2) . . ?
O11 C17 C16 114.5(2) . . ?
O12 C17 O11 126.9(2) . . ?
O12 C17 C16 118.7(2) . . ?
O13 C18 H18A 109.5 . . ?
O13 C18 H18B 109.5 . . ?
O13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
N4 C21 C22 109.15(19) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
N21 C22 C21 113.4(2) . . ?
N21 C22 C23 122.6(2) . . ?
C23 C22 C21 124.0(2) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
O23 C24 C23 116.1(2) . . ?
O23 C24 C25 124.8(2) . . ?
C23 C24 C25 119.1(2) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 H25 121.0 . . ?
N21 C26 C25 123.5(2) . . ?
N21 C26 C27 113.6(2) . . ?
C25 C26 C27 122.9(2) . . ?
O21 C27 C26 115.3(2) . . ?
O22 C27 O21 126.7(2) . . ?
O22 C27 C26 118.0(2) . . ?
O23 C28 H28A 109.5 . . ?
O23 C28 H28B 109.5 . . ?
O23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
N7 C31 C32 109.82(19) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N31 C32 C31 114.1(2) . . ?
N31 C32 C33 123.3(2) . . ?
C33 C32 C31 122.4(2) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(2) . . ?
C34 C33 H33 121.0 . . ?
O33 C34 C33 124.9(2) . . ?
O33 C34 C35 116.0(2) . . ?
C33 C34 C35 119.1(2) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.3(2) . . ?
C36 C35 H35 120.9 . . ?
N31 C36 C35 123.3(2) . . ?
N31 C36 C37 113.1(2) . . ?
C35 C36 C37 123.6(2) . . ?
O31 C37 C36 114.2(2) . . ?
O32 C37 O31 127.4(2) . . ?
O32 C37 C36 118.4(2) . . ?
O33 C38 H38A 109.5 . . ?
O33 C38 H38B 109.5 . . ?
O33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4S O4S H4S 109.5 . . ?
O4S C4S H4SA 107.8 . . ?
O4S C4S H4SB 110.6 . . ?
O4S C4S H4SC 138.7 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 88.1 . . ?
H4SB C4S H4SC 98.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C5S O5S H5S 109.5 . . ?
O5S C5S H5SA 109.1 . . ?
O5S C5S H5SB 107.9 . . ?
O5S C5S H5SC 111.4 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4S H4S O22 0.84 2.00 2.832(3) 171.4 . yes
O3S H3S O32 0.84 1.93 2.770(2) 173.9 . yes
O1S H1S O12 0.84 1.95 2.772(3) 164.0 . yes
O2S H2S O22 0.84 1.94 2.782(2) 176.4 . yes
O5S H5S O1S 0.84 2.21 3.007(14) 158.4 2_755 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N4 47.0(3) . . . . ?
N1 C9 C8 N7 46.0(3) . . . . ?
N1 C11 C12 N11 -33.9(3) . . . . ?
N4 C21 C22 N21 -39.8(3) . . . . ?
N7 C6 C5 N4 46.6(3) . . . . ?
N7 C31 C32 N31 -30.6(3) . . . . ?
C2 C3 N4 Yb -57.7(2) . . . . ?
C2 C3 N4 C5 68.2(2) . . . . ?
C2 C3 N4 C21 -171.26(19) . . . . ?
C3 C2 N1 Yb -10.4(2) . . . . ?
C3 C2 N1 C9 -132.7(2) . . . . ?
C3 C2 N1 C11 108.6(2) . . . . ?
C5 C6 N7 Yb -56.5(2) . . . . ?
C5 C6 N7 C8 68.2(2) . . . . ?
C5 C6 N7 C31 -172.35(19) . . . . ?
C6 C5 N4 Yb -11.8(2) . . . . ?
C6 C5 N4 C3 -132.8(2) . . . . ?
C6 C5 N4 C21 106.2(2) . . . . ?
C8 C9 N1 Yb -57.5(2) . . . . ?
C8 C9 N1 C2 68.8(2) . . . . ?
C8 C9 N1 C11 -172.78(19) . . . . ?
C9 C8 N7 Yb -10.3(2) . . . . ?
C9 C8 N7 C6 -131.7(2) . . . . ?
C9 C8 N7 C31 108.6(2) . . . . ?
C12 C11 N1 Yb 52.7(2) . . . . ?
C12 C11 N1 C2 -71.4(2) . . . . ?
C12 C11 N1 C9 168.88(19) . . . . ?
C13 C12 C11 N1 150.5(2) . . . . ?
C22 C21 N4 Yb 55.98(19) . . . . ?
C22 C21 N4 C3 170.51(18) . . . . ?
C22 C21 N4 C5 -68.2(2) . . . . ?
C23 C22 C21 N4 141.3(2) . . . . ?
C32 C31 N7 Yb 51.1(2) . . . . ?
C32 C31 N7 C6 167.67(19) . . . . ?
C32 C31 N7 C8 -71.9(2) . . . . ?
C33 C32 C31 N7 152.5(2) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O, methanol'
####################################################################### 
# 
# 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_YbL3_18srv194
_database_code_depnum_ccdc_archive 'CCDC 1849023'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C39 H51 N6 O6 Yb, 5(H2 O), C H4 O'
_chemical_formula_sum            'C40 H65 N6 O12 Yb'
_chemical_formula_weight         995.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6574(3)
_cell_length_b                   13.1494(5)
_cell_length_c                   22.7470(9)
_cell_angle_alpha                86.530(2)
_cell_angle_beta                 86.957(2)
_cell_angle_gamma                74.094(2)
_cell_volume                     2197.08(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    160
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
 wR2(int) was 0.1157 before and 0.0418 after correction. 
 The Ratio of minimum to maximum transmission is 0.7188. 
 The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1026
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0660
0.00 0.00 1.00 0.0700
0.00 -1.00 0.00 0.0580
0.00 1.00 0.00 0.0500
-1.00 -1.00 1.00 0.1370
1.00 -1.00 0.00 0.1560
1.00 1.00 -2.00 0.1430
1.00 2.00 2.00 0.1130

_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.116
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         35.782
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      160
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15744
_reflns_number_total             18394
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.974
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00041(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         18394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.060
_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)+(0.0240P)²+1.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          
;
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Hydroxyl H atom: 
 refall, other H atoms: riding model. 
   The H(3W1) and H(3W2) atoms have occupancies of 0.5, the former 
 servicing the hydrogen bonds of opposite polarity between O(3W) and 
 its inversion equivalent. 
;
_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 O(H,H) groups, All O(H,H,H) groups
2. Others
 Uiso(H18A)=Uiso(H18B)=Uiso(H18C)=FVAR(1)
 Uiso(H19A)=Uiso(H19B)=Uiso(H19C)=FVAR(2)
 Uiso(H20A)=Uiso(H20B)=FVAR(3)
 Uiso(H20C)=Uiso(H28A)=Uiso(H28B)=Uiso(H28C)=FVAR(4)
 Uiso(H29A)=Uiso(H29B)=Uiso(H29C)=FVAR(5)
 Uiso(H30A)=Uiso(H30B)=Uiso(H30C)=FVAR(6)
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(7)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(8)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(9)
 Uiso(H10A)=Uiso(H10B)=Uiso(H10C)=FVAR(10)
 Fixed Sof: H3W(0.5) H3W1(0.5)
3.a Riding coordinates:
 O1W(H1W1,H1W2), O2(H2), O3W(H3W,H3W1,H3W2), O4W(H4W1,H4W2), O5W(H5W1,H5W2),
 O6W(H6W1,H6W2)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C33(H33), C34(H34)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.51061(2) 0.47313(2) 0.23720(2) 0.01018(2) Uani 1 1 d . . . . .
O11 O 0.76176(18) 0.33317(11) 0.22660(6) 0.0152(3) Uani 1 1 d . . . . .
O12 O 0.9104(2) 0.17979(12) 0.18944(7) 0.0253(3) Uani 1 1 d . . . . .
O21 O 0.66161(19) 0.52360(11) 0.30853(6) 0.0170(3) Uani 1 1 d . . . . .
O22 O 0.7380(2) 0.53783(13) 0.39963(7) 0.0240(3) Uani 1 1 d . . . . .
O31 O 0.66843(18) 0.55750(10) 0.17368(6) 0.0157(3) Uani 1 1 d . . . . .
O32 O 0.6687(2) 0.68309(12) 0.10447(7) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.2311(2) 0.51332(12) 0.16887(7) 0.0132(3) Uani 1 1 d . . . . .
N4 N 0.3085(2) 0.34547(13) 0.25891(7) 0.0141(3) Uani 1 1 d . . . . .
N7 N 0.2016(2) 0.56392(13) 0.28932(7) 0.0146(3) Uani 1 1 d . . . . .
N11 N 0.5635(2) 0.38883(12) 0.13639(7) 0.0123(3) Uani 1 1 d . . . . .
N21 N 0.5652(2) 0.35615(13) 0.33349(7) 0.0136(3) Uani 1 1 d . . . . .
N31 N 0.4184(2) 0.67478(12) 0.23575(7) 0.0129(3) Uani 1 1 d . . . . .
C01 C 0.9444(3) 0.19212(15) 0.04990(9) 0.0174(4) Uani 1 1 d . . . . .
C02 C 0.8191(3) 0.32713(18) 0.47942(9) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.1370(3) 0.42651(15) 0.17092(9) 0.0167(4) Uani 1 1 d . . . . .
H2A H 0.117060 0.411325 0.130081 0.020 Uiso 1 1 calc R . . . .
H2B H 0.016274 0.451826 0.191088 0.020 Uiso 1 1 calc R . . . .
C03 C 0.5514(3) 0.91148(16) 0.15523(11) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.2413(3) 0.32485(15) 0.20225(8) 0.0160(3) Uani 1 1 d . . . . .
H3A H 0.161343 0.277323 0.209630 0.019 Uiso 1 1 calc R . . . .
H3B H 0.345671 0.288564 0.176659 0.019 Uiso 1 1 calc R . . . .
C5 C 0.1513(3) 0.38577(16) 0.30151(9) 0.0179(4) Uani 1 1 d . . . . .
H5A H 0.147846 0.328998 0.331828 0.021 Uiso 1 1 calc R . . . .
H5B H 0.036977 0.402184 0.280042 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1597(3) 0.48422(16) 0.33210(9) 0.0170(4) Uani 1 1 d . . . . .
H6A H 0.041603 0.515068 0.352746 0.020 Uiso 1 1 calc R . . . .
H6B H 0.254362 0.464226 0.361901 0.020 Uiso 1 1 calc R . . . .
C8 C 0.0431(3) 0.60874(16) 0.25050(9) 0.0175(4) Uani 1 1 d . . . . .
H8A H -0.020807 0.681103 0.262398 0.021 Uiso 1 1 calc R . . . .
H8B H -0.043166 0.564754 0.256456 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0994(2) 0.61320(15) 0.18539(9) 0.0163(3) Uani 1 1 d . . . . .
H9A H -0.009350 0.626258 0.161392 0.020 Uiso 1 1 calc R . . . .
H9B H 0.154595 0.672649 0.176989 0.020 Uiso 1 1 calc R . . . .
C11 C 0.3014(3) 0.52727(15) 0.10819(8) 0.0156(3) Uani 1 1 d . . . . .
H11A H 0.346817 0.591057 0.104738 0.019 Uiso 1 1 calc R . . . .
H11B H 0.202307 0.537357 0.080337 0.019 Uiso 1 1 calc R . . . .
C12 C 0.4521(2) 0.43194(15) 0.09299(8) 0.0141(3) Uani 1 1 d . . . . .
C13 C 0.4788(3) 0.39110(17) 0.03776(9) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.392546 0.417302 0.008170 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6344(3) 0.31113(17) 0.02674(9) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.654327 0.282494 -0.011169 0.024 Uiso 1 1 calc R . . . .
C15 C 0.7640(3) 0.27064(15) 0.06926(8) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.7137(2) 0.30943(14) 0.12619(8) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.8060(2) 0.26951(15) 0.18442(8) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.9423(3) 0.07872(16) 0.06966(10) 0.0246(4) Uani 1 1 d . . . . .
H18A H 0.937278 0.071771 0.112816 0.032(4) Uiso 1 1 calc GR . . . .
H18B H 1.052809 0.028725 0.054390 0.032(4) Uiso 1 1 calc GR . . . .
H18C H 0.835496 0.063285 0.054401 0.032(4) Uiso 1 1 calc GR . . . .
C19 C 1.1089(3) 0.21969(18) 0.07340(10) 0.0243(4) Uani 1 1 d . . . . .
H19A H 1.107108 0.292312 0.060240 0.037(5) Uiso 1 1 calc GR . . . .
H19B H 1.220972 0.170644 0.058425 0.037(5) Uiso 1 1 calc GR . . . .
H19C H 1.103878 0.213725 0.116578 0.037(5) Uiso 1 1 calc GR . . . .
C20 C 0.9720(3) 0.19613(19) -0.01765(10) 0.0274(5) Uani 1 1 d . . . . .
H20A H 0.879954 0.169637 -0.035281 0.040(6) Uiso 1 1 calc GR . . . .
H20B H 1.093354 0.151933 -0.028604 0.040(6) Uiso 1 1 calc GR . . . .
H20C H 0.960213 0.269369 -0.032061 0.038(4) Uiso 1 1 calc GR . . . .
C21 C 0.4251(3) 0.24524(15) 0.28388(9) 0.0169(4) Uani 1 1 d . . . . .
H21A H 0.519360 0.212212 0.254115 0.020 Uiso 1 1 calc R . . . .
H21B H 0.350984 0.195536 0.294885 0.020 Uiso 1 1 calc R . . . .
C22 C 0.5132(3) 0.26682(16) 0.33709(9) 0.0173(4) Uani 1 1 d . . . . .
C23 C 0.5407(3) 0.20032(18) 0.38724(10) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.496091 0.139473 0.390733 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6343(3) 0.22463(19) 0.43184(10) 0.0278(5) Uani 1 1 d . . . . .
H24 H 0.654724 0.178788 0.466180 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7008(3) 0.31396(17) 0.42892(9) 0.0191(4) Uani 1 1 d . . . . .
C26 C 0.6550(2) 0.38122(15) 0.37744(8) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.6903(2) 0.48913(15) 0.36182(8) 0.0148(3) Uani 1 1 d . . . . .
C28 C 1.0040(3) 0.3369(2) 0.45455(10) 0.0297(5) Uani 1 1 d . . . . .
H28A H 1.063099 0.274976 0.431756 0.038(4) Uiso 1 1 calc GR . . . .
H28B H 1.080627 0.340697 0.487069 0.038(4) Uiso 1 1 calc GR . . . .
H28C H 0.986678 0.401224 0.428908 0.038(4) Uiso 1 1 calc GR . . . .
C29 C 0.8604(3) 0.2287(2) 0.52213(10) 0.0300(5) Uani 1 1 d . . . . .
H29A H 0.944180 0.236300 0.551609 0.045(5) Uiso 1 1 calc GR . . . .
H29B H 0.916074 0.165426 0.500021 0.045(5) Uiso 1 1 calc GR . . . .
H29C H 0.747098 0.221754 0.541935 0.045(5) Uiso 1 1 calc GR . . . .
C30 C 0.7255(3) 0.4216(2) 0.51682(10) 0.0281(5) Uani 1 1 d . . . . .
H30A H 0.700094 0.486925 0.491786 0.034(4) Uiso 1 1 calc GR . . . .
H30B H 0.805461 0.426534 0.548155 0.034(4) Uiso 1 1 calc GR . . . .
H30C H 0.611327 0.411738 0.534390 0.034(4) Uiso 1 1 calc GR . . . .
C31 C 0.2332(3) 0.65198(16) 0.32102(9) 0.0174(4) Uani 1 1 d . . . . .
H31A H 0.324792 0.623795 0.351248 0.021 Uiso 1 1 calc R . . . .
H31B H 0.118895 0.691591 0.340976 0.021 Uiso 1 1 calc R . . . .
C32 C 0.2996(3) 0.72372(16) 0.27707(9) 0.0162(3) Uani 1 1 d . . . . .
C33 C 0.2452(3) 0.83283(17) 0.27809(10) 0.0244(4) Uani 1 1 d . . . . .
H33 H 0.156024 0.867577 0.306213 0.029 Uiso 1 1 calc R . . . .
C34 C 0.3242(3) 0.88987(17) 0.23707(11) 0.0263(5) Uani 1 1 d . . . . .
H34 H 0.287249 0.964958 0.237379 0.032 Uiso 1 1 calc R . . . .
C35 C 0.4566(3) 0.84178(16) 0.19498(10) 0.0192(4) Uani 1 1 d . . . . .
C36 C 0.4954(2) 0.73022(15) 0.19537(8) 0.0138(3) Uani 1 1 d . . . . .
C37 C 0.6221(2) 0.65313(15) 0.15366(8) 0.0147(3) Uani 1 1 d . . . . .
C38 C 0.4933(4) 0.9185(2) 0.09117(12) 0.0349(6) Uani 1 1 d . . . . .
H38A H 0.530682 0.847789 0.075256 0.045(5) Uiso 1 1 calc GR . . . .
H38B H 0.551272 0.965773 0.067452 0.045(5) Uiso 1 1 calc GR . . . .
H38C H 0.360954 0.946261 0.089930 0.045(5) Uiso 1 1 calc GR . . . .
C39 C 0.7588(3) 0.86860(18) 0.15938(11) 0.0268(5) Uani 1 1 d . . . . .
H39A H 0.790923 0.861114 0.200853 0.038(5) Uiso 1 1 calc GR . . . .
H39B H 0.817989 0.917958 0.138141 0.038(5) Uiso 1 1 calc GR . . . .
H39C H 0.799503 0.799407 0.141791 0.038(5) Uiso 1 1 calc GR . . . .
C40 C 0.5023(4) 1.02554(19) 0.17624(15) 0.0444(8) Uani 1 1 d . . . . .
H40A H 0.371601 1.058035 0.172630 0.052(6) Uiso 1 1 calc GR . . . .
H40B H 0.570106 1.066936 0.151912 0.052(6) Uiso 1 1 calc GR . . . .
H40C H 0.533847 1.024148 0.217523 0.052(6) Uiso 1 1 calc GR . . . .
O1W O 0.9912(3) 0.15568(17) 0.30648(9) 0.0430(5) Uani 1 1 d . . . . .
H1W1 H 0.985838 0.156715 0.269214 0.065 Uiso 1 1 d R . . . .
H1W2 H 0.917428 0.213165 0.317104 0.065 Uiso 1 1 d R . . . .
O2 O 0.7831(2) 0.73694(14) 0.38465(9) 0.0338(4) Uani 1 1 d . . . . .
H2 H 0.759889 0.672499 0.392340 0.078(13) Uiso 1 1 d R . . . .
C10 C 0.6647(4) 0.7874(2) 0.34020(14) 0.0459(7) Uani 1 1 d . . . . .
H10A H 0.665924 0.737120 0.309989 0.087(8) Uiso 1 1 calc GR . . . .
H10B H 0.704200 0.847478 0.322295 0.087(8) Uiso 1 1 calc GR . . . .
H10C H 0.541182 0.812864 0.357287 0.087(8) Uiso 1 1 calc GR . . . .
O3W O 0.8800(2) 0.50153(15) 0.05024(8) 0.0334(4) Uani 1 1 d . . . . .
H3W H 0.942285 0.520180 0.021651 0.050 Uiso 0.5 1 d R . P A -1
H3W1 H 0.879395 0.437880 0.059061 0.050 Uiso 0.5 1 d R . P . .
H3W2 H 0.830565 0.558480 0.067491 0.050 Uiso 1 1 d R . . . .
O4W O 1.0155(3) -0.01225(15) 0.38782(9) 0.0393(4) Uani 1 1 d . . . . .
H4W1 H 0.914121 -0.020544 0.401037 0.059 Uiso 1 1 d R . . . .
H4W2 H 0.990581 0.042006 0.364267 0.059 Uiso 1 1 d R . . . .
O5W O 0.6702(3) 0.99473(18) 0.55996(10) 0.0470(5) Uani 1 1 d . . . . .
H5W1 H 0.703320 0.974185 0.521693 0.071 Uiso 1 1 d R . . . .
H5W2 H 0.784250 0.992385 0.580783 0.071 Uiso 1 1 d R . . . .
O6W O 0.7039(3) 0.92631(15) 0.44484(9) 0.0384(4) Uani 1 1 d . . . . .
H6W1 H 0.737704 0.856844 0.435158 0.058 Uiso 1 1 d R . . . .
H6W2 H 0.579494 0.947324 0.442548 0.058 Uiso 1 1 d R . . . .


_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 O11 2.2821(13) . ?
Yb O21 2.2717(13) . ?
Yb O31 2.2658(13) . ?
Yb N1 2.6283(15) . ?
Yb N4 2.5885(16) . ?
Yb N7 2.5992(16) . ?
Yb N11 2.5718(15) . ?
Yb N21 2.5837(16) . ?
Yb N31 2.5488(16) . ?
O11 C17 1.282(2) . ?
O12 C17 1.233(2) . ?
O21 C27 1.277(2) . ?
O22 C27 1.230(2) . ?
O31 C37 1.272(2) . ?
O32 C37 1.231(2) . ?
N1 C2 1.505(2) . ?
N1 C9 1.475(2) . ?
N1 C11 1.474(2) . ?
N4 C3 1.479(2) . ?
N4 C5 1.502(3) . ?
N4 C21 1.475(2) . ?
N7 C6 1.475(2) . ?
N7 C8 1.503(2) . ?
N7 C31 1.481(2) . ?
N11 C12 1.334(2) . ?
N11 C16 1.345(2) . ?
N21 C22 1.337(2) . ?
N21 C26 1.348(2) . ?
N31 C32 1.337(2) . ?
N31 C36 1.349(2) . ?
C01 C15 1.542(3) . ?
C01 C18 1.535(3) . ?
C01 C19 1.533(3) . ?
C01 C20 1.539(3) . ?
C02 C25 1.546(3) . ?
C02 C28 1.532(3) . ?
C02 C29 1.541(3) . ?
C02 C30 1.535(3) . ?
C2 C3 1.514(3) . ?
C03 C35 1.542(3) . ?
C03 C38 1.536(4) . ?
C03 C39 1.539(3) . ?
C03 C40 1.542(3) . ?
C5 C6 1.525(3) . ?
C8 C9 1.523(3) . ?
C11 C12 1.497(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.379(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.416(3) . ?
C16 C17 1.530(3) . ?
C21 C22 1.495(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.374(3) . ?
C24 C25 1.400(3) . ?
C25 C26 1.423(3) . ?
C26 C27 1.533(3) . ?
C31 C32 1.497(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.379(3) . ?
C34 C35 1.401(3) . ?
C35 C36 1.414(3) . ?
C36 C37 1.533(3) . ?
O2 C10 1.404(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Yb N1 123.63(5) . . ?
O11 Yb N4 90.69(5) . . ?
O11 Yb N7 151.43(5) . . ?
O11 Yb N11 63.54(5) . . ?
O11 Yb N21 69.32(5) . . ?
O11 Yb N31 140.77(5) . . ?
O21 Yb O11 86.26(5) . . ?
O21 Yb N1 149.74(5) . . ?
O21 Yb N4 122.55(5) . . ?
O21 Yb N7 90.37(5) . . ?
O21 Yb N11 141.51(5) . . ?
O21 Yb N21 62.48(5) . . ?
O21 Yb N31 71.91(5) . . ?
O31 Yb O11 83.48(5) . . ?
O31 Yb O21 85.24(5) . . ?
O31 Yb N1 93.04(5) . . ?
O31 Yb N4 151.27(5) . . ?
O31 Yb N7 124.54(5) . . ?
O31 Yb N11 68.94(5) . . ?
O31 Yb N21 138.12(5) . . ?
O31 Yb N31 63.05(5) . . ?
N4 Yb N1 66.95(5) . . ?
N4 Yb N7 67.42(5) . . ?
N7 Yb N1 65.84(5) . . ?
N11 Yb N1 62.91(5) . . ?
N11 Yb N4 83.24(5) . . ?
N11 Yb N7 127.62(5) . . ?
N11 Yb N21 120.61(5) . . ?
N21 Yb N1 128.39(5) . . ?
N21 Yb N4 62.96(5) . . ?
N21 Yb N7 83.97(5) . . ?
N31 Yb N1 80.40(5) . . ?
N31 Yb N4 128.50(5) . . ?
N31 Yb N7 63.13(5) . . ?
N31 Yb N11 116.47(5) . . ?
N31 Yb N21 122.86(5) . . ?
C17 O11 Yb 128.66(12) . . ?
C27 O21 Yb 131.28(12) . . ?
C37 O31 Yb 128.40(12) . . ?
C2 N1 Yb 113.79(11) . . ?
C9 N1 Yb 109.29(11) . . ?
C9 N1 C2 109.40(14) . . ?
C11 N1 Yb 106.69(10) . . ?
C11 N1 C2 108.82(15) . . ?
C11 N1 C9 108.72(15) . . ?
C3 N4 Yb 107.96(11) . . ?
C3 N4 C5 110.00(15) . . ?
C5 N4 Yb 114.10(11) . . ?
C21 N4 Yb 107.36(11) . . ?
C21 N4 C3 108.64(15) . . ?
C21 N4 C5 108.63(15) . . ?
C6 N7 Yb 106.50(11) . . ?
C6 N7 C8 109.74(15) . . ?
C6 N7 C31 109.75(15) . . ?
C8 N7 Yb 116.81(11) . . ?
C31 N7 Yb 105.87(11) . . ?
C31 N7 C8 108.01(15) . . ?
C12 N11 Yb 119.35(12) . . ?
C12 N11 C16 120.72(16) . . ?
C16 N11 Yb 119.53(11) . . ?
C22 N21 Yb 118.45(12) . . ?
C22 N21 C26 120.85(17) . . ?
C26 N21 Yb 120.55(12) . . ?
C32 N31 Yb 118.93(12) . . ?
C32 N31 C36 121.00(16) . . ?
C36 N31 Yb 120.00(12) . . ?
C18 C01 C15 109.86(17) . . ?
C18 C01 C20 107.55(17) . . ?
C19 C01 C15 111.82(16) . . ?
C19 C01 C18 111.06(18) . . ?
C19 C01 C20 105.39(18) . . ?
C20 C01 C15 111.01(17) . . ?
C28 C02 C25 110.15(17) . . ?
C28 C02 C29 105.82(18) . . ?
C28 C02 C30 110.7(2) . . ?
C29 C02 C25 111.11(18) . . ?
C30 C02 C25 112.56(18) . . ?
C30 C02 C29 106.26(18) . . ?
N1 C2 C3 113.75(15) . . ?
C38 C03 C35 111.42(19) . . ?
C38 C03 C39 111.38(19) . . ?
C38 C03 C40 107.1(2) . . ?
C39 C03 C35 109.71(18) . . ?
C39 C03 C40 106.1(2) . . ?
C40 C03 C35 111.05(19) . . ?
N4 C3 C2 111.46(16) . . ?
N4 C5 C6 113.73(15) . . ?
N7 C6 C5 111.09(16) . . ?
N7 C8 C9 112.85(15) . . ?
N1 C9 C8 110.96(16) . . ?
N1 C11 C12 109.81(15) . . ?
N11 C12 C11 115.61(16) . . ?
N11 C12 C13 121.20(17) . . ?
C13 C12 C11 123.17(17) . . ?
C14 C13 C12 118.07(18) . . ?
C13 C14 C15 122.46(18) . . ?
C14 C15 C01 118.06(17) . . ?
C14 C15 C16 114.83(17) . . ?
C16 C15 C01 127.10(17) . . ?
N11 C16 C15 122.01(16) . . ?
N11 C16 C17 109.34(15) . . ?
C15 C16 C17 128.59(16) . . ?
O11 C17 C16 115.74(16) . . ?
O12 C17 O11 123.83(17) . . ?
O12 C17 C16 120.38(17) . . ?
N4 C21 C22 109.41(16) . . ?
N21 C22 C21 115.44(17) . . ?
N21 C22 C23 121.11(19) . . ?
C23 C22 C21 123.44(19) . . ?
C24 C23 C22 118.2(2) . . ?
C23 C24 C25 122.9(2) . . ?
C24 C25 C02 117.92(18) . . ?
C24 C25 C26 114.65(18) . . ?
C26 C25 C02 127.38(19) . . ?
N21 C26 C25 122.00(18) . . ?
N21 C26 C27 108.92(16) . . ?
C25 C26 C27 129.06(17) . . ?
O21 C27 C26 115.26(16) . . ?
O22 C27 O21 124.21(19) . . ?
O22 C27 C26 120.51(17) . . ?
N7 C31 C32 108.30(16) . . ?
N31 C32 C31 115.19(17) . . ?
N31 C32 C33 121.08(19) . . ?
C33 C32 C31 123.73(18) . . ?
C34 C33 C32 118.07(19) . . ?
C33 C34 C35 122.8(2) . . ?
C34 C35 C03 118.97(18) . . ?
C34 C35 C36 114.78(18) . . ?
C36 C35 C03 126.18(18) . . ?
N31 C36 C35 122.07(17) . . ?
N31 C36 C37 108.97(15) . . ?
C35 C36 C37 128.97(17) . . ?
O31 C37 C36 114.35(16) . . ?
O32 C37 O31 124.16(18) . . ?
O32 C37 C36 121.46(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18A O12 0.98 2.28 3.072(3) 137.2 . yes
C19 H19C O12 0.98 2.27 3.065(3) 137.5 . yes
C28 H28C O22 0.98 2.33 3.100(3) 135.3 . yes
C30 H30A O22 0.98 2.19 3.002(3) 139.2 . yes
C38 H38A O32 0.98 2.21 3.021(3) 139.0 . yes
C39 H39C O32 0.98 2.27 3.061(3) 137.1 . yes
O1W H1W1 O12 0.85 1.92 2.745(2) 165.2 . yes
O2 H2 O22 0.92 1.82 2.732(2) 172.0 . yes
O3W H3W O3W 0.85 2.05 2.851(4) 156.1 2_765 yes
O3W H3W2 O31 0.85 2.66 3.188(2) 121.8 . yes
O3W H3W2 O32 0.85 1.97 2.805(2) 168.1 . yes
O4W H4W1 O6W 0.85 2.11 2.937(3) 165.9 1_545 yes
O4W H4W2 O1W 0.85 1.93 2.766(3) 167.2 . yes
O5W H5W1 O6W 0.93 1.89 2.796(3) 163.7 . yes
O5W H5W2 O4W 1.01 1.81 2.810(3) 169.5 2_766 yes
O6W H6W1 O2 0.92 1.95 2.818(3) 157.4 . yes
O6W H6W2 O5W 0.92 1.86 2.773(3) 173.3 2_676 yes

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

data_EuL5_18srv120
_database_code_depnum_ccdc_archive 'CCDC 1849026'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
;
_shelx_SHELXL_version_number     2016/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cl3 Eu N6 O6, 2.5(H2 O)'
_chemical_formula_sum            'C27 H29 Cl3 Eu N6 O8.50'
_chemical_formula_weight         831.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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      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                   8.0370(8)
_cell_length_b                   11.9227(12)
_cell_length_c                   17.541(2)
_cell_angle_alpha                109.078(3)
_cell_angle_beta                 90.559(4)
_cell_angle_gamma                108.769(3)
_cell_volume                     1491.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.80
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.0815 before and 0.0470 after correction. The Ratio of 
 minimum to maximum transmission is 0.7293. The λ/2 correction factor 
 is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0900
0.00 0.00 -1.00 0.0250
0.00 0.00 1.00 0.0340
0.00 1.00 0.00 0.0420
0.00 -1.00 0.00 0.0740
1.00 -2.00 2.00 0.0710
-1.00 2.00 -2.00 0.0820
-2.00 1.00 1.00 0.1110
2.00 -1.00 0.00 0.1390
-2.00 1.00 -2.00 0.1020

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.860
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  D8V_Mo
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10179
_reflns_number_total             11866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         11866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.041
_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)+(0.0302P)²+0.3369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          
;
 The void of 74 Å³ around an inversion centre is occupied 
 statistically by 3 disordered water molecules. 4 independent 
 positions O(2W), O(3W), O(4W)and O(5W) were refined with 
 occupancies 0.62, 0.38, 0.33 and 0.17, respectively.
 Ordered water H atoms: refxyz, other H atoms: riding model.
;
_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 O(H) groups
2. Others
 Fixed Sof: O3W(0.38) O2W(0.62) O4W(0.33) O5W(0.17)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.33027(2) 0.30948(2) 0.21664(2) 0.01260(3) Uani 1 1 d . . . . .
Cl1 Cl 0.30627(7) 0.18609(6) -0.20340(3) 0.03380(12) Uani 1 1 d . . . . .
Cl2 Cl 0.01344(7) -0.18410(4) 0.37135(3) 0.02623(10) Uani 1 1 d . . . . .
Cl3 Cl 0.66991(8) 0.94009(5) 0.48113(3) 0.03000(11) Uani 1 1 d . . . . .
O11 O 0.06539(17) 0.16493(12) 0.13431(8) 0.0180(3) Uani 1 1 d . . . . .
O12 O -0.12011(17) 0.08034(14) 0.01815(9) 0.0243(3) Uani 1 1 d . . . . .
O21 O 0.15362(18) 0.34195(12) 0.32746(9) 0.0201(3) Uani 1 1 d . . . . .
O22 O 0.02927(19) 0.29425(13) 0.43163(9) 0.0234(3) Uani 1 1 d . . . . .
O31 O 0.23109(19) 0.45880(12) 0.18460(8) 0.0210(3) Uani 1 1 d . . . . .
O32 O 0.23172(19) 0.65325(13) 0.20338(9) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.64305(19) 0.37806(14) 0.15922(10) 0.0158(3) Uani 1 1 d . . . . .
N4 N 0.4915(2) 0.13771(14) 0.18567(10) 0.0163(3) Uani 1 1 d . . . . .
N7 N 0.6215(2) 0.37405(15) 0.32318(10) 0.0171(3) Uani 1 1 d . . . . .
N11 N 0.32590(19) 0.27546(14) 0.06539(10) 0.0158(3) Uani 1 1 d . . . . .
N21 N 0.21165(19) 0.12751(14) 0.27023(9) 0.0146(3) Uani 1 1 d . . . . .
N31 N 0.45050(19) 0.53585(14) 0.31705(9) 0.0143(3) Uani 1 1 d . . . . .
C2 C 0.7099(2) 0.27025(18) 0.12192(13) 0.0204(4) Uani 1 1 d . . . . .
H2A H 0.817345 0.283834 0.156756 0.024 Uiso 1 1 calc R . . . .
H2B H 0.744795 0.271289 0.068115 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5758(3) 0.14050(18) 0.11110(12) 0.0198(4) Uani 1 1 d . . . . .
H3A H 0.482832 0.116655 0.065570 0.024 Uiso 1 1 calc R . . . .
H3B H 0.636101 0.077272 0.096662 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6244(3) 0.15628(19) 0.25314(13) 0.0213(4) Uani 1 1 d . . . . .
H5A H 0.744366 0.181298 0.236546 0.026 Uiso 1 1 calc R . . . .
H5B H 0.601830 0.074727 0.261504 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6211(3) 0.25554(18) 0.33342(12) 0.0207(4) Uani 1 1 d . . . . .
H6A H 0.513758 0.221357 0.357400 0.025 Uiso 1 1 calc R . . . .
H6B H 0.725829 0.274241 0.371727 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7943(2) 0.43805(19) 0.29817(12) 0.0201(4) Uani 1 1 d . . . . .
H8A H 0.861691 0.379251 0.283581 0.024 Uiso 1 1 calc R . . . .
H8B H 0.864548 0.512821 0.345192 0.024 Uiso 1 1 calc R . . . .
C9 C 0.7736(2) 0.48021(18) 0.22665(12) 0.0187(3) Uani 1 1 d . . . . .
H9A H 0.734612 0.554491 0.245020 0.022 Uiso 1 1 calc R . . . .
H9B H 0.889737 0.506080 0.206737 0.022 Uiso 1 1 calc R . . . .
C11 C 0.6159(2) 0.43007(18) 0.09621(12) 0.0183(3) Uani 1 1 d . . . . .
H11A H 0.724713 0.450036 0.069911 0.022 Uiso 1 1 calc R . . . .
H11B H 0.590130 0.509046 0.121434 0.022 Uiso 1 1 calc R . . . .
C12 C 0.4642(2) 0.33485(17) 0.03401(12) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.4634(2) 0.31009(19) -0.04901(12) 0.0201(4) Uani 1 1 d . . . . .
H13 H 0.562843 0.351953 -0.070518 0.024 Uiso 1 1 calc R . . . .
C14 C 0.3117(3) 0.2219(2) -0.09923(12) 0.0218(4) Uani 1 1 d . . . . .
C15 C 0.1661(3) 0.16287(19) -0.06794(12) 0.0222(4) Uani 1 1 d . . . . .
H15 H 0.061223 0.103390 -0.102300 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1792(2) 0.19408(17) 0.01590(12) 0.0175(3) Uani 1 1 d . . . . .
C17 C 0.0262(2) 0.13995(17) 0.05864(12) 0.0174(3) Uani 1 1 d . . . . .
C21 C 0.3489(2) 0.01361(17) 0.16673(12) 0.0179(3) Uani 1 1 d . . . . .
H21A H 0.400990 -0.053707 0.157914 0.021 Uiso 1 1 calc R . . . .
H21B H 0.271829 -0.005643 0.116423 0.021 Uiso 1 1 calc R . . . .
C22 C 0.2417(2) 0.01827(16) 0.23667(11) 0.0156(3) Uani 1 1 d . . . . .
C23 C 0.1797(2) -0.08164(16) 0.26543(11) 0.0169(3) Uani 1 1 d . . . . .
H23 H 0.201939 -0.158351 0.241021 0.020 Uiso 1 1 calc R . . . .
C24 C 0.0844(2) -0.06486(17) 0.33090(12) 0.0177(3) Uani 1 1 d . . . . .
C25 C 0.0504(2) 0.04721(17) 0.36612(11) 0.0166(3) Uani 1 1 d . . . . .
H25 H -0.016044 0.058829 0.410767 0.020 Uiso 1 1 calc R . . . .
C26 C 0.1176(2) 0.14048(16) 0.33321(11) 0.0148(3) Uani 1 1 d . . . . .
C27 C 0.0958(2) 0.26939(17) 0.36775(11) 0.0161(3) Uani 1 1 d . . . . .
C31 C 0.5936(3) 0.46088(18) 0.40049(12) 0.0190(3) Uani 1 1 d . . . . .
H31A H 0.700208 0.493822 0.440905 0.023 Uiso 1 1 calc R . . . .
H31B H 0.491901 0.414520 0.422617 0.023 Uiso 1 1 calc R . . . .
C32 C 0.5581(2) 0.56880(18) 0.38574(11) 0.0161(3) Uani 1 1 d . . . . .
C33 C 0.6272(2) 0.69229(18) 0.43852(11) 0.0188(3) Uani 1 1 d . . . . .
H33 H 0.705813 0.714626 0.486092 0.023 Uiso 1 1 calc R . . . .
C34 C 0.5782(3) 0.78295(18) 0.41991(11) 0.0191(3) Uani 1 1 d . . . . .
C35 C 0.4616(2) 0.75010(17) 0.35186(11) 0.0178(3) Uani 1 1 d . . . . .
H35 H 0.423786 0.810915 0.339875 0.021 Uiso 1 1 calc R . . . .
C36 C 0.4016(2) 0.62409(16) 0.30146(11) 0.0138(3) Uani 1 1 d . . . . .
C37 C 0.2765(2) 0.57649(17) 0.22355(11) 0.0152(3) Uani 1 1 d . . . . .
O1W O 0.1777(3) 0.59834(18) 0.45081(12) 0.0398(4) Uani 1 1 d . . . . .
H1WA H 0.130(4) 0.515(3) 0.424(2) 0.060 Uiso 1 1 d R . . . .
H1WB H 0.108(5) 0.619(3) 0.492(2) 0.074(12) Uiso 1 1 d . . . . .
O3W O 0.8703(9) 0.2962(6) -0.0705(4) 0.0515(15) Uiso 0.38 1 d . . P A 2
O2W O 0.9400(8) 0.3682(5) -0.0503(3) 0.0910(16) Uani 0.62 1 d . . P B 1
O4W O 0.9130(9) 0.4615(7) -0.0474(4) 0.0499(15) Uiso 0.33 1 d . . P C -4
O5W O 0.897(2) 0.5635(15) -0.0272(9) 0.069(4) Uiso 0.17 1 d . . P D 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 O11 2.3536(13) . ?
Eu O21 2.4207(13) . ?
Eu O31 2.3831(13) . ?
Eu N1 2.6958(15) . ?
Eu N4 2.6764(15) . ?
Eu N7 2.7164(16) . ?
Eu N11 2.5474(16) . ?
Eu N21 2.5533(15) . ?
Eu N31 2.5497(15) . ?
Cl1 C14 1.732(2) . ?
Cl2 C24 1.7307(18) . ?
Cl3 C34 1.7284(19) . ?
O11 C17 1.274(2) . ?
O12 C17 1.228(2) . ?
O21 C27 1.269(2) . ?
O22 C27 1.235(2) . ?
O31 C37 1.268(2) . ?
O32 C37 1.230(2) . ?
N1 C2 1.507(2) . ?
N1 C9 1.481(2) . ?
N1 C11 1.478(2) . ?
N4 C3 1.484(2) . ?
N4 C5 1.498(2) . ?
N4 C21 1.481(2) . ?
N7 C6 1.480(2) . ?
N7 C8 1.501(2) . ?
N7 C31 1.483(3) . ?
N11 C12 1.342(2) . ?
N11 C16 1.333(2) . ?
N21 C22 1.344(2) . ?
N21 C26 1.340(2) . ?
N31 C32 1.344(2) . ?
N31 C36 1.337(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.496(3) . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 C17 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(3) . ?
C22 C23 1.392(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(2) . ?
C26 C27 1.525(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.502(3) . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 C35 1.376(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(2) . ?
C36 C37 1.516(2) . ?
O1W H1WA 0.90(3) . ?
O1W H1WB 0.93(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
O11 Eu O21 86.74(5) . . ?
O11 Eu O31 82.64(5) . . ?
O11 Eu N1 123.69(5) . . ?
O11 Eu N4 93.59(5) . . ?
O11 Eu N7 152.98(5) . . ?
O11 Eu N11 64.66(5) . . ?
O11 Eu N21 71.49(5) . . ?
O11 Eu N31 139.32(5) . . ?
O21 Eu N1 149.17(5) . . ?
O21 Eu N4 122.15(5) . . ?
O21 Eu N7 90.67(5) . . ?
O21 Eu N11 142.43(5) . . ?
O21 Eu N21 63.49(4) . . ?
O21 Eu N31 68.35(5) . . ?
O31 Eu O21 84.15(5) . . ?
O31 Eu N1 94.20(5) . . ?
O31 Eu N4 153.31(5) . . ?
O31 Eu N7 123.87(5) . . ?
O31 Eu N11 69.14(5) . . ?
O31 Eu N21 138.89(5) . . ?
O31 Eu N31 63.90(5) . . ?
N1 Eu N7 64.75(5) . . ?
N4 Eu N1 65.93(5) . . ?
N4 Eu N7 65.29(5) . . ?
N11 Eu N1 61.95(5) . . ?
N11 Eu N4 85.31(5) . . ?
N11 Eu N7 125.94(5) . . ?
N11 Eu N21 122.66(5) . . ?
N11 Eu N31 117.96(5) . . ?
N21 Eu N1 126.66(5) . . ?
N21 Eu N4 62.07(5) . . ?
N21 Eu N7 83.30(5) . . ?
N31 Eu N1 83.24(5) . . ?
N31 Eu N4 126.71(5) . . ?
N31 Eu N7 62.39(5) . . ?
N31 Eu N21 119.35(5) . . ?
C17 O11 Eu 126.92(11) . . ?
C27 O21 Eu 126.79(11) . . ?
C37 O31 Eu 127.54(11) . . ?
C2 N1 Eu 113.66(10) . . ?
C9 N1 Eu 108.19(11) . . ?
C9 N1 C2 110.84(14) . . ?
C11 N1 Eu 106.81(10) . . ?
C11 N1 C2 108.76(15) . . ?
C11 N1 C9 108.39(14) . . ?
C3 N4 Eu 106.13(10) . . ?
C3 N4 C5 110.81(14) . . ?
C5 N4 Eu 115.44(11) . . ?
C21 N4 Eu 106.10(10) . . ?
C21 N4 C3 108.51(15) . . ?
C21 N4 C5 109.55(15) . . ?
C6 N7 Eu 106.15(11) . . ?
C6 N7 C8 110.54(14) . . ?
C6 N7 C31 110.07(15) . . ?
C8 N7 Eu 115.09(11) . . ?
C31 N7 Eu 105.58(10) . . ?
C31 N7 C8 109.23(15) . . ?
C12 N11 Eu 122.90(12) . . ?
C16 N11 Eu 117.84(12) . . ?
C16 N11 C12 119.26(17) . . ?
C22 N21 Eu 121.38(12) . . ?
C26 N21 Eu 119.72(11) . . ?
C26 N21 C22 118.90(15) . . ?
C32 N31 Eu 122.27(12) . . ?
C36 N31 Eu 118.70(11) . . ?
C36 N31 C32 119.01(16) . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C3 114.13(15) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N4 C3 C2 112.26(16) . . ?
N4 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N4 C5 H5A 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N4 C5 C6 113.84(14) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N7 C6 C5 112.15(16) . . ?
N7 C6 H6A 109.2 . . ?
N7 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N7 C8 H8A 108.8 . . ?
N7 C8 H8B 108.8 . . ?
N7 C8 C9 113.76(15) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N1 C9 C8 111.62(15) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
N1 C11 C12 109.19(15) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N11 C12 C11 114.14(16) . . ?
N11 C12 C13 122.19(17) . . ?
C13 C12 C11 123.66(16) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 C12 117.26(17) . . ?
C14 C13 H13 121.4 . . ?
C13 C14 Cl1 118.81(15) . . ?
C15 C14 Cl1 119.81(16) . . ?
C15 C14 C13 121.38(18) . . ?
C14 C15 H15 121.4 . . ?
C14 C15 C16 117.16(18) . . ?
C16 C15 H15 121.4 . . ?
N11 C16 C15 122.66(17) . . ?
N11 C16 C17 114.74(16) . . ?
C15 C16 C17 122.60(16) . . ?
O11 C17 C16 115.03(15) . . ?
O12 C17 O11 127.15(18) . . ?
O12 C17 C16 117.80(18) . . ?
N4 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
N4 C21 C22 108.84(15) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
N21 C22 C21 114.68(15) . . ?
N21 C22 C23 122.30(17) . . ?
C23 C22 C21 123.02(16) . . ?
C22 C23 H23 121.3 . . ?
C24 C23 C22 117.38(16) . . ?
C24 C23 H23 121.3 . . ?
C23 C24 Cl2 118.81(14) . . ?
C23 C24 C25 121.24(17) . . ?
C25 C24 Cl2 119.92(15) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 116.94(17) . . ?
C26 C25 H25 121.5 . . ?
N21 C26 C25 123.24(16) . . ?
N21 C26 C27 114.36(15) . . ?
C25 C26 C27 122.38(16) . . ?
O21 C27 C26 115.01(16) . . ?
O22 C27 O21 126.69(17) . . ?
O22 C27 C26 118.28(16) . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
N7 C31 C32 109.77(15) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N31 C32 C31 114.69(16) . . ?
N31 C32 C33 121.92(17) . . ?
C33 C32 C31 123.39(17) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 117.95(17) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 Cl3 119.75(15) . . ?
C35 C34 Cl3 119.25(15) . . ?
C35 C34 C33 120.97(17) . . ?
C34 C35 H35 121.5 . . ?
C34 C35 C36 117.04(17) . . ?
C36 C35 H35 121.5 . . ?
N31 C36 C35 123.00(17) . . ?
N31 C36 C37 114.83(15) . . ?
C35 C36 C37 122.17(15) . . ?
O31 C37 C36 114.96(15) . . ?
O32 C37 O31 126.48(17) . . ?
O32 C37 C36 118.55(16) . . ?
H1WA O1W H1WB 107(3) . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_YbL5_18srv176
_database_code_depnum_ccdc_archive 'CCDC 1849027'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-04-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cl3 N6 O6 Yb, 4(H2 O)'
_chemical_formula_sum            'C27 H32 Cl3 N6 O10 Yb'
_chemical_formula_weight         879.97
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.8822(4)
_cell_length_b                   17.4071(8)
_cell_length_c                   22.7074(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3115.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.30
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.3414
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1499 before and 0.0550 after correction. The Ratio of 
minimum to maximum transmission is 0.3981. The λ/2 correction factor 
is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0270
0.00 0.00 -1.00 0.0290
0.00 -1.00 -1.00 0.0390
0.00 1.00 1.00 0.0490
0.00 1.00 -1.00 0.0580
0.00 -1.00 1.00 0.0440
1.00 0.00 -1.00 0.2610
-1.00 0.00 1.00 0.2390

_exptl_crystal_size_max          0.571
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.058
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84745
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.999
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                11660
_reflns_number_total             12648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 4926 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
 x = -0.009(4) by classical fit to all intensities. 
 Hooft parameter y = -0.0006(19).
;
_refine_ls_abs_structure_Flack   -0.015(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         12648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.020
_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)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0417
_refine_special_details          
;
 Water atom O(2W), though not its hydrogens, is disordered between 
positions A and B with occupancies 0.5.  
Water H atoms: refall, other H atoms: riding model (constr).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O2WA(0.5) O2WB(0.5)
3.a Riding coordinates:
 O3W(H3Wa)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C5(H5a,H5b), C6(H6a,H6b), C8(H8a,H8b), C9(H9a,H9b),
 C11(H11a,H11b), C21(H21a,H21b), C31(H31a,H31b)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.93682(2) 0.29898(2) 0.21068(2) 0.00758(2) Uani 1 1 d . . . . .
Cl1 Cl 1.00205(11) 0.00440(5) 0.00580(4) 0.03296(19) Uani 1 1 d . . . . .
Cl2 Cl 0.67395(9) 0.63919(3) 0.08030(3) 0.01661(12) Uani 1 1 d . . . . .
Cl3 Cl 0.93512(11) 0.20153(4) 0.50770(3) 0.02457(13) Uani 1 1 d . . . . .
O11 O 0.7416(2) 0.30224(11) 0.13430(8) 0.0133(3) Uani 1 1 d . . . . .
O12 O 0.6394(2) 0.26308(11) 0.04732(8) 0.0168(4) Uani 1 1 d . . . . .
O21 O 0.7319(2) 0.36735(10) 0.25991(8) 0.0132(4) Uani 1 1 d . . . . .
O22 O 0.5991(2) 0.47602(10) 0.28420(8) 0.0141(4) Uani 1 1 d . . . . .
O31 O 0.7810(2) 0.19118(10) 0.23587(8) 0.0131(4) Uani 1 1 d . . . . .
O32 O 0.6803(3) 0.10409(10) 0.29946(8) 0.0180(4) Uani 1 1 d . . . . .
N1 N 1.2218(2) 0.22343(11) 0.21263(10) 0.0113(4) Uani 1 1 d . . . . .
N4 N 1.1725(3) 0.36316(12) 0.14639(9) 0.0104(4) Uani 1 1 d . . . . .
N7 N 1.1637(3) 0.36454(12) 0.27554(9) 0.0114(4) Uani 1 1 d . . . . .
N11 N 0.9701(2) 0.19463(12) 0.13750(9) 0.0103(4) Uani 1 1 d . . . . .
N21 N 0.8849(3) 0.43172(12) 0.17131(9) 0.0096(4) Uani 1 1 d . . . . .
N31 N 0.9319(3) 0.26839(11) 0.31762(9) 0.0106(4) Uani 1 1 d . . . . .
C2 C 1.3512(3) 0.24877(15) 0.16786(12) 0.0136(5) Uani 1 1 d . . . . .
H2A H 1.399245 0.202723 0.148453 0.016 Uiso 1 1 calc R . . . .
H2B H 1.444964 0.275337 0.188524 0.016 Uiso 1 1 calc R . . . .
C3 C 1.2802(3) 0.30204(16) 0.12089(10) 0.0129(4) Uani 1 1 d . . . . .
H3A H 1.375317 0.325902 0.099054 0.015 Uiso 1 1 calc R . . . .
H3B H 1.212420 0.271639 0.092548 0.015 Uiso 1 1 calc R . . . .
C5 C 1.2793(3) 0.41821(15) 0.18186(12) 0.0130(5) Uani 1 1 d . . . . .
H5A H 1.288200 0.467191 0.159918 0.016 Uiso 1 1 calc R . . . .
H5B H 1.395146 0.396710 0.185395 0.016 Uiso 1 1 calc R . . . .
C6 C 1.2129(3) 0.43529(14) 0.24320(11) 0.0125(5) Uani 1 1 d . . . . .
H6A H 1.301593 0.462702 0.265831 0.015 Uiso 1 1 calc R . . . .
H6B H 1.113159 0.469601 0.240130 0.015 Uiso 1 1 calc R . . . .
C8 C 1.3167(3) 0.31587(14) 0.28835(13) 0.0153(5) Uani 1 1 d . . . . .
H8A H 1.343857 0.319890 0.330808 0.018 Uiso 1 1 calc R . . . .
H8B H 1.414599 0.336490 0.266071 0.018 Uiso 1 1 calc R . . . .
C9 C 1.2939(3) 0.23163(15) 0.27265(11) 0.0135(5) Uani 1 1 d . . . . .
H9A H 1.404945 0.205180 0.274544 0.016 Uiso 1 1 calc R . . . .
H9B H 1.217171 0.207041 0.301572 0.016 Uiso 1 1 calc R . . . .
C11 C 1.1789(3) 0.14200(14) 0.20176(11) 0.0135(5) Uani 1 1 d . . . . .
H11A H 1.111595 0.121489 0.235049 0.016 Uiso 1 1 calc R . . . .
H11B H 1.284001 0.111216 0.198264 0.016 Uiso 1 1 calc R . . . .
C12 C 1.0781(3) 0.13658(13) 0.14572(10) 0.0120(4) Uani 1 1 d . . . . .
C13 C 1.0917(4) 0.07609(14) 0.10606(12) 0.0170(5) Uani 1 1 d . . . . .
H13 H 1.170011 0.035385 0.112291 0.020 Uiso 1 1 calc R . . . .
C14 C 0.9874(4) 0.07738(15) 0.05732(12) 0.0185(6) Uani 1 1 d . . . . .
C15 C 0.8714(3) 0.13634(15) 0.04888(12) 0.0154(5) Uani 1 1 d . . . . .
H15 H 0.798716 0.137240 0.015500 0.019 Uiso 1 1 calc R . . . .
C16 C 0.8657(3) 0.19361(15) 0.09088(10) 0.0117(5) Uani 1 1 d . . . . .
C17 C 0.7377(3) 0.25803(14) 0.08987(11) 0.0115(5) Uani 1 1 d . . . . .
C21 C 1.0916(3) 0.40527(14) 0.09762(10) 0.0115(5) Uani 1 1 d . . . . .
H21A H 1.044233 0.368297 0.068849 0.014 Uiso 1 1 calc R . . . .
H21B H 1.177318 0.437103 0.077149 0.014 Uiso 1 1 calc R . . . .
C22 C 0.9525(3) 0.45570(13) 0.12068(10) 0.0095(4) Uani 1 1 d . . . . .
C23 C 0.8913(3) 0.52003(14) 0.09076(11) 0.0127(5) Uani 1 1 d . . . . .
H23 H 0.940463 0.536326 0.054659 0.015 Uiso 1 1 calc R . . . .
C24 C 0.7564(3) 0.55920(14) 0.11568(11) 0.0113(5) Uani 1 1 d . . . . .
C25 C 0.6847(3) 0.53578(14) 0.16837(11) 0.0115(5) Uani 1 1 d . . . . .
H25 H 0.592105 0.562533 0.185614 0.014 Uiso 1 1 calc R . . . .
C26 C 0.7545(3) 0.47159(13) 0.19458(11) 0.0096(4) Uani 1 1 d . . . . .
C27 C 0.6889(3) 0.43673(14) 0.25113(11) 0.0105(4) Uani 1 1 d . . . . .
C31 C 1.0826(4) 0.38563(14) 0.33223(11) 0.0141(5) Uani 1 1 d . . . . .
H31A H 0.994618 0.425273 0.325618 0.017 Uiso 1 1 calc R . . . .
H31B H 1.168512 0.406764 0.359619 0.017 Uiso 1 1 calc R . . . .
C32 C 1.0039(3) 0.31472(14) 0.35808(11) 0.0124(5) Uani 1 1 d . . . . .
C33 C 1.0030(3) 0.29707(16) 0.41759(11) 0.0157(5) Uani 1 1 d . . . . .
H33 H 1.056065 0.329889 0.445480 0.019 Uiso 1 1 calc R . . . .
C34 C 0.9229(4) 0.23064(15) 0.43510(11) 0.0158(5) Uani 1 1 d . . . . .
C35 C 0.8390(4) 0.18462(14) 0.39461(11) 0.0150(5) Uani 1 1 d . . . . .
H35 H 0.778261 0.140131 0.406547 0.018 Uiso 1 1 calc R . . . .
C36 C 0.8477(3) 0.20634(16) 0.33608(11) 0.0123(4) Uani 1 1 d . . . . .
C37 C 0.7605(3) 0.16214(13) 0.28740(13) 0.0121(4) Uani 1 1 d . . . . .
O2WA O 0.6582(16) 0.3974(8) 0.3981(7) 0.041(3) Uani 0.5 1 d . . P A 1
H2W1 H 0.631(9) 0.406(4) 0.359(3) 0.11(2) Uiso 1 1 d . . . . .
H2W2 H 0.597(7) 0.429(3) 0.4183(19) 0.054(14) Uiso 1 1 d . . . . .
O2WB O 0.6057(18) 0.3820(9) 0.3938(7) 0.049(4) Uani 0.5 1 d . . P B 2
O3W O 0.6212(3) 0.08194(13) 0.15969(9) 0.0219(5) Uani 1 1 d . . . . .
H3W2 H 0.552444 0.051759 0.180048 0.10(2) Uiso 1 1 d R . . . .
H3W1 H 0.674(5) 0.108(2) 0.1814(15) 0.023(9) Uiso 1 1 d . . . . .
O1W O 0.8785(3) 0.34094(14) -0.02531(11) 0.0259(5) Uani 1 1 d . . . . .
H1W1 H 0.804(4) 0.3235(19) -0.0089(15) 0.016(9) Uiso 1 1 d . . . . .
H1W2 H 0.954(5) 0.307(2) -0.0284(17) 0.047(12) Uiso 1 1 d . . . . .
O4W O 1.0299(4) 0.48134(15) -0.04867(12) 0.0319(6) Uani 1 1 d . . . . .
H4W1 H 0.975(5) 0.449(2) -0.0414(17) 0.034(13) Uiso 1 1 d . . . . .
H4W2 H 1.081(5) 0.470(2) -0.0749(16) 0.026(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb O11 2.3192(17) . ?
Yb O21 2.2966(18) . ?
Yb O31 2.3144(18) . ?
Yb N1 2.603(2) . ?
Yb N4 2.613(2) . ?
Yb N7 2.583(2) . ?
Yb N11 2.476(2) . ?
Yb N21 2.511(2) . ?
Yb N31 2.4863(19) . ?
Cl1 C14 1.731(3) . ?
Cl2 C24 1.734(2) . ?
Cl3 C34 1.727(3) . ?
O11 C17 1.269(3) . ?
O12 C17 1.241(3) . ?
O21 C27 1.270(3) . ?
O22 C27 1.238(3) . ?
O31 C37 1.285(3) . ?
O32 C37 1.223(3) . ?
N1 C2 1.506(3) . ?
N1 C9 1.483(3) . ?
N1 C11 1.478(3) . ?
N4 C3 1.479(3) . ?
N4 C5 1.509(3) . ?
N4 C21 1.473(3) . ?
N7 C6 1.485(3) . ?
N7 C8 1.502(3) . ?
N7 C31 1.483(3) . ?
N11 C12 1.334(3) . ?
N11 C16 1.341(3) . ?
N21 C22 1.334(3) . ?
N21 C26 1.348(3) . ?
N31 C32 1.348(3) . ?
N31 C36 1.335(3) . ?
C2 C3 1.520(4) . ?
C5 C6 1.517(4) . ?
C8 C9 1.520(3) . ?
C11 C12 1.503(4) . ?
C12 C13 1.390(3) . ?
C13 C14 1.379(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.509(4) . ?
C21 C22 1.499(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.384(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.380(3) . ?
C26 C27 1.512(3) . ?
C31 C32 1.501(4) . ?
C32 C33 1.386(3) . ?
C33 C34 1.376(4) . ?
C34 C35 1.387(4) . ?
C35 C36 1.383(3) . ?
C36 C37 1.512(4) . ?
O3W H3W2 0.8849 . ?

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
O11 Yb N1 126.70(7) . . ?
O11 Yb N4 92.49(6) . . ?
O11 Yb N7 151.06(7) . . ?
O11 Yb N11 65.56(6) . . ?
O11 Yb N21 66.62(7) . . ?
O11 Yb N31 136.48(7) . . ?
O21 Yb O11 83.38(7) . . ?
O21 Yb O31 85.79(6) . . ?
O21 Yb N1 149.34(7) . . ?
O21 Yb N4 123.39(7) . . ?
O21 Yb N7 88.88(6) . . ?
O21 Yb N11 141.38(7) . . ?
O21 Yb N21 65.28(7) . . ?
O21 Yb N31 67.95(7) . . ?
O31 Yb O11 81.52(6) . . ?
O31 Yb N1 92.52(6) . . ?
O31 Yb N4 149.52(6) . . ?
O31 Yb N7 125.78(6) . . ?
O31 Yb N11 68.11(6) . . ?
O31 Yb N21 138.38(7) . . ?
O31 Yb N31 64.95(7) . . ?
N1 Yb N4 67.18(6) . . ?
N7 Yb N1 67.42(7) . . ?
N7 Yb N4 68.74(6) . . ?
N11 Yb N1 63.22(7) . . ?
N11 Yb N4 82.16(6) . . ?
N11 Yb N7 129.32(7) . . ?
N11 Yb N21 116.97(7) . . ?
N11 Yb N31 120.00(6) . . ?
N21 Yb N1 127.70(7) . . ?
N21 Yb N4 61.56(7) . . ?
N21 Yb N7 84.80(7) . . ?
N31 Yb N1 83.61(7) . . ?
N31 Yb N4 130.41(7) . . ?
N31 Yb N7 63.16(7) . . ?
N31 Yb N21 122.83(7) . . ?
C17 O11 Yb 126.57(16) . . ?
C27 O21 Yb 127.17(17) . . ?
C37 O31 Yb 127.64(16) . . ?
C2 N1 Yb 115.14(14) . . ?
C9 N1 Yb 107.31(15) . . ?
C9 N1 C2 109.4(2) . . ?
C11 N1 Yb 106.50(14) . . ?
C11 N1 C2 108.8(2) . . ?
C11 N1 C9 109.48(19) . . ?
C3 N4 Yb 108.62(14) . . ?
C3 N4 C5 110.2(2) . . ?
C5 N4 Yb 111.72(14) . . ?
C21 N4 Yb 108.95(15) . . ?
C21 N4 C3 108.19(19) . . ?
C21 N4 C5 109.08(19) . . ?
C6 N7 Yb 105.39(15) . . ?
C6 N7 C8 110.7(2) . . ?
C8 N7 Yb 114.66(15) . . ?
C31 N7 Yb 107.82(15) . . ?
C31 N7 C6 109.65(19) . . ?
C31 N7 C8 108.5(2) . . ?
C12 N11 Yb 121.95(16) . . ?
C12 N11 C16 119.5(2) . . ?
C16 N11 Yb 118.33(16) . . ?
C22 N21 Yb 121.97(16) . . ?
C22 N21 C26 118.8(2) . . ?
C26 N21 Yb 117.30(16) . . ?
C32 N31 Yb 122.07(16) . . ?
C36 N31 Yb 119.18(16) . . ?
C36 N31 C32 118.6(2) . . ?
N1 C2 C3 113.8(2) . . ?
N4 C3 C2 112.0(2) . . ?
N4 C5 C6 115.0(2) . . ?
N7 C6 C5 112.4(2) . . ?
N7 C8 C9 113.8(2) . . ?
N1 C9 C8 110.7(2) . . ?
N1 C11 C12 108.82(19) . . ?
N11 C12 C11 114.1(2) . . ?
N11 C12 C13 122.2(2) . . ?
C13 C12 C11 123.7(2) . . ?
C14 C13 C12 117.5(2) . . ?
C13 C14 Cl1 119.4(2) . . ?
C13 C14 C15 121.1(2) . . ?
C15 C14 Cl1 119.6(2) . . ?
C16 C15 C14 117.4(2) . . ?
N11 C16 C15 122.3(2) . . ?
N11 C16 C17 114.4(2) . . ?
C15 C16 C17 123.2(2) . . ?
O11 C17 C16 115.0(2) . . ?
O12 C17 O11 126.2(2) . . ?
O12 C17 C16 118.8(2) . . ?
N4 C21 C22 110.21(19) . . ?
N21 C22 C21 114.2(2) . . ?
N21 C22 C23 122.2(2) . . ?
C23 C22 C21 123.5(2) . . ?
C24 C23 C22 117.5(2) . . ?
C23 C24 Cl2 119.6(2) . . ?
C23 C24 C25 121.5(2) . . ?
C25 C24 Cl2 118.9(2) . . ?
C26 C25 C24 116.6(2) . . ?
N21 C26 C25 123.5(2) . . ?
N21 C26 C27 112.8(2) . . ?
C25 C26 C27 123.7(2) . . ?
O21 C27 C26 115.1(2) . . ?
O22 C27 O21 125.6(2) . . ?
O22 C27 C26 119.3(2) . . ?
N7 C31 C32 108.3(2) . . ?
N31 C32 C31 113.6(2) . . ?
N31 C32 C33 122.0(2) . . ?
C33 C32 C31 124.4(2) . . ?
C34 C33 C32 118.1(2) . . ?
C33 C34 Cl3 119.8(2) . . ?
C33 C34 C35 120.8(2) . . ?
C35 C34 Cl3 119.3(2) . . ?
C36 C35 C34 117.1(2) . . ?
N31 C36 C35 123.2(2) . . ?
N31 C36 C37 114.1(2) . . ?
C35 C36 C37 122.7(2) . . ?
O31 C37 C36 114.1(2) . . ?
O32 C37 O31 126.4(3) . . ?
O32 C37 C36 119.5(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2WA H2W1 O22 0.93(6) 2.11(6) 2.963(16) 153(6) . yes
O2WB H2W1 O22 0.92(6) 2.11(6) 2.978(18) 159(6) . yes
O2WA H2W2 O4W 0.86(5) 2.00(5) 2.848(13) 167(4) 2_665 yes
O2WB H2W2 O4W 0.99(5) 2.00(5) 2.916(17) 153(5) 2_665 yes
O3W H3W2 O22 0.88 1.96 2.835(3) 172.3 4_645 yes
O3W H3W1 O31 0.79(4) 2.08(4) 2.863(3) 170(4) . yes
O1W H1W1 O12 0.76(3) 2.10(4) 2.848(3) 167(3) . yes
O1W H1W2 O12 0.84(4) 1.95(4) 2.785(3) 171(4) 3 yes
O4W H4W1 O1W 0.73(4) 2.06(4) 2.771(4) 165(4) . yes
O4W H4W2 O3W 0.75(4) 2.15(4) 2.843(3) 156(4) 3 yes


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/water'
####################################################################### 
# 
# 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_EuL3_18srv142
# Added during the CSD deposition process: Wednesday 13 June 2018 01:18 AM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1849022'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_EuL3_18srv142       
;
PROBLEM: Check Calcd Resid. Dens.  1.50A   From N7             -4.97 eA-3
RESPONSE: reflections have unresolved satellites - possibly incommensurate modulation
;

_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C39 H51 Eu N6 O6, 6(H2 O)'
_chemical_formula_sum            'C39 H63 Eu N6 O12'
_chemical_formula_weight         959.91
_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'
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      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                   7.5667(5)
_cell_length_b                   13.2216(9)
_cell_length_c                   22.7804(15)
_cell_angle_alpha                87.639(3)
_cell_angle_beta                 87.556(3)
_cell_angle_gamma                74.190(3)
_cell_volume                     2189.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.24
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction, 
 by numerical inegration based on crystal face-indexing followed by 
 semi-empirical correction based on Laue equivalents and multiple scans.  
 wR2(int) was 0.1032 before and 0.0424 after correction. 
 The Ratio of minimum to maximum transmission is 0.8041. 
 The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lathe
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0520
0.00 0.00 -1.00 0.0690
-1.00 -1.00 0.00 0.0890
1.00 1.00 0.00 0.1290
0.00 1.00 -1.00 0.0790
0.00 -1.00 1.00 0.0620
0.00 1.00 0.00 0.0680
0.00 -1.00 0.00 0.0440
1.00 -2.00 -3.00 0.0790

_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.137
_exptl_special_details           
; Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 4 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 10s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1.5s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm. 
Many reflections showed unresolved sattellites, which may be caused 
by incommensurate modulation of the structure. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55878
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         35.719
_diffrn_reflns_theta_min         2.686
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16219
_reflns_number_total             18135
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.276
_refine_diff_density_min         -4.291
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         18135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.236
_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)+(0.0169P)²+6.7442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          
;
  The Eu atom was refined as disordered between the major position 
 Eu (occupancy 0.973) and two minor positions Eu(1) and Eu(2) with 
 occupancies 0.018 and 0.009, respctively, to account for probable 
 incommensurate distortion. 
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Other H atoms: 
 riding model. H(3W1) has the occupancy of 0.5, thus O(3W) and 
 its inversion equivalent form two hydrogen bonds of opposite polarity, 
 O---H...O and O...H---O. H(3W2) also has half-occupancy.   
;
_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 O(H,H) groups, All O(H,H,H) groups
2. Others
 Uiso(H18A)=Uiso(H18B)=Uiso(H18C)=FVAR(1)
 Uiso(H19A)=Uiso(H19B)=Uiso(H19C)=FVAR(2)
 Uiso(H20A)=Uiso(H20B)=Uiso(H20C)=FVAR(3)
 Uiso(H28A)=Uiso(H28B)=Uiso(H28C)=FVAR(4)
 Uiso(H29A)=Uiso(H29B)=Uiso(H29C)=FVAR(5)
 Uiso(H30A)=Uiso(H30B)=Uiso(H30C)=FVAR(6)
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(7)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(8)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(9)
 Fixed Sof: Eu(0.973) Eu1(0.018) Eu2(0.009) H3W1(0.5) H3W2(0.5)
3.a Riding coordinates:
 O1W(H1W1,H1W2), O2W(H2W1,H2W2), O3W(H3W1,H3W2,H3W3), O4W(H4W1,H4W2), O5W(H5W1,
 H5W2), O6W(H6W1,H6W2)
3.b Rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C33(H33), C34(H34)
3.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.52945(2) 0.47867(2) 0.23744(2) 0.00860(4) Uani 0.973 1 d . . P . 1
Eu1 Eu 0.5354(8) 0.5345(5) 0.2253(3) 0.0076(10) Uiso 0.018 1 d . . P . 2
Eu2 Eu 0.4828(17) 0.4330(10) 0.2435(5) 0.0067(19) Uiso 0.009 1 d . . P . 3
O11 O 0.7886(3) 0.33450(16) 0.22358(8) 0.0154(3) Uani 1 1 d . . . . .
O12 O 0.9258(3) 0.17881(17) 0.18674(9) 0.0221(4) Uani 1 1 d . . . . .
O21 O 0.6865(3) 0.52750(16) 0.31303(8) 0.0166(4) Uani 1 1 d . . . . .
O22 O 0.7405(3) 0.54571(18) 0.40614(9) 0.0225(4) Uani 1 1 d . . . . .
O31 O 0.6861(3) 0.57069(15) 0.17338(9) 0.0158(3) Uani 1 1 d . . . . .
O32 O 0.6681(4) 0.69830(18) 0.10591(10) 0.0265(5) Uani 1 1 d . . . . .
N1 N 0.2441(3) 0.51619(17) 0.16745(10) 0.0129(4) Uani 1 1 d . . . . .
N4 N 0.3149(3) 0.35273(17) 0.25871(9) 0.0126(4) Uani 1 1 d . . . . .
N7 N 0.2089(3) 0.57292(18) 0.28889(10) 0.0134(4) Uani 1 1 d . . . . .
N11 N 0.5826(3) 0.39074(17) 0.13467(9) 0.0124(4) Uani 1 1 d . . . . .
N21 N 0.5791(3) 0.36199(18) 0.33469(9) 0.0131(4) Uani 1 1 d . . . . .
N31 N 0.4349(3) 0.68392(18) 0.23915(10) 0.0136(4) Uani 1 1 d . . . . .
C01 C 0.9610(4) 0.1914(2) 0.04755(12) 0.0161(5) Uani 1 1 d . . . . .
C02 C 0.8392(4) 0.3309(2) 0.48043(12) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.1454(4) 0.4318(2) 0.16965(12) 0.0147(4) Uani 1 1 d . . . . .
H2A H 0.124356 0.415298 0.128981 0.018 Uiso 1 1 calc R . . . .
H2B H 0.023845 0.458908 0.189633 0.018 Uiso 1 1 calc R . . . .
C03 C 0.5786(5) 0.9203(2) 0.16608(16) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.2496(4) 0.3311(2) 0.20152(11) 0.0146(4) Uani 1 1 d . . . . .
H3A H 0.168117 0.284192 0.208027 0.018 Uiso 1 1 calc R . . . .
H3B H 0.356196 0.294259 0.176600 0.018 Uiso 1 1 calc R . . . .
C5 C 0.1548(4) 0.3956(2) 0.30016(11) 0.0153(4) Uani 1 1 d . . . . .
H5A H 0.148287 0.340563 0.330370 0.018 Uiso 1 1 calc R . . . .
H5B H 0.040110 0.412106 0.278004 0.018 Uiso 1 1 calc R . . . .
C6 C 0.1653(4) 0.4938(2) 0.33067(11) 0.0149(4) Uani 1 1 d . . . . .
H6A H 0.046108 0.525184 0.351201 0.018 Uiso 1 1 calc R . . . .
H6B H 0.260834 0.473990 0.360589 0.018 Uiso 1 1 calc R . . . .
C8 C 0.0537(3) 0.6170(2) 0.24834(12) 0.0158(4) Uani 1 1 d . . . . .
H8A H -0.009573 0.689809 0.259530 0.019 Uiso 1 1 calc R . . . .
H8B H -0.036088 0.574817 0.253546 0.019 Uiso 1 1 calc R . . . .
C9 C 0.1141(3) 0.6179(2) 0.18407(12) 0.0149(4) Uani 1 1 d . . . . .
H9A H 0.004766 0.632348 0.159449 0.018 Uiso 1 1 calc R . . . .
H9B H 0.174021 0.675226 0.176275 0.018 Uiso 1 1 calc R . . . .
C11 C 0.3160(3) 0.5279(2) 0.10722(11) 0.0146(4) Uani 1 1 d . . . . .
H11A H 0.363542 0.590730 0.104144 0.018 Uiso 1 1 calc R . . . .
H11B H 0.215653 0.538090 0.079221 0.018 Uiso 1 1 calc R . . . .
C12 C 0.4671(3) 0.4322(2) 0.09173(11) 0.0140(4) Uani 1 1 d . . . . .
C13 C 0.4889(4) 0.3895(2) 0.03664(12) 0.0174(5) Uani 1 1 d . . . . .
H13 H 0.399092 0.414101 0.007686 0.021 Uiso 1 1 calc R . . . .
C14 C 0.6462(4) 0.3096(2) 0.02528(12) 0.0175(5) Uani 1 1 d . . . . .
H14 H 0.664537 0.280305 -0.012615 0.021 Uiso 1 1 calc R . . . .
C15 C 0.7791(4) 0.2702(2) 0.06711(11) 0.0143(4) Uani 1 1 d . . . . .
C16 C 0.7329(3) 0.3099(2) 0.12429(11) 0.0121(4) Uani 1 1 d . . . . .
C17 C 0.8271(3) 0.2697(2) 0.18187(11) 0.0134(4) Uani 1 1 d . . . . .
C18 C 0.9595(5) 0.0795(2) 0.06693(13) 0.0216(5) Uani 1 1 d . . . . .
H18A H 0.851944 0.063302 0.051318 0.027(6) Uiso 1 1 d GR . . . .
H18B H 0.953887 0.073753 0.109964 0.027(6) Uiso 1 1 d GR . . . .
H18C H 1.071689 0.029609 0.051960 0.027(6) Uiso 1 1 d GR . . . .
C19 C 1.1274(4) 0.2205(2) 0.07104(14) 0.0218(5) Uani 1 1 d . . . . .
H19A H 1.240885 0.171087 0.056582 0.020(5) Uiso 1 1 d GR . . . .
H19B H 1.122080 0.216865 0.114120 0.020(5) Uiso 1 1 d GR . . . .
H19C H 1.125509 0.292059 0.057438 0.020(5) Uiso 1 1 d GR . . . .
C20 C 0.9865(5) 0.1950(3) -0.02011(13) 0.0235(6) Uani 1 1 d . . . . .
H20A H 0.889998 0.170871 -0.037844 0.024(6) Uiso 1 1 d GR . . . .
H20B H 1.107116 0.149036 -0.031554 0.024(6) Uiso 1 1 d GR . . . .
H20C H 0.978534 0.267251 -0.033855 0.024(6) Uiso 1 1 d GR . . . .
C21 C 0.4323(4) 0.2534(2) 0.28377(12) 0.0153(4) Uani 1 1 d . . . . .
H21A H 0.527257 0.219638 0.254119 0.018 Uiso 1 1 calc R . . . .
H21B H 0.356618 0.204578 0.294346 0.018 Uiso 1 1 calc R . . . .
C22 C 0.5229(4) 0.2747(2) 0.33725(11) 0.0148(4) Uani 1 1 d . . . . .
C23 C 0.5532(5) 0.2067(2) 0.38602(14) 0.0228(6) Uani 1 1 d . . . . .
H23 H 0.507526 0.146440 0.388417 0.027 Uiso 1 1 calc R . . . .
C24 C 0.6517(5) 0.2293(2) 0.43103(13) 0.0232(6) Uani 1 1 d . . . . .
H24 H 0.674861 0.182576 0.464372 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7188(4) 0.3182(2) 0.42948(12) 0.0165(5) Uani 1 1 d . . . . .
C26 C 0.6715(3) 0.3862(2) 0.37951(11) 0.0129(4) Uani 1 1 d . . . . .
C27 C 0.7048(3) 0.4941(2) 0.36656(11) 0.0132(4) Uani 1 1 d . . . . .
C28 C 1.0215(4) 0.3483(3) 0.45678(14) 0.0272(6) Uani 1 1 d . . . . .
H28A H 0.997227 0.413854 0.433014 0.026(6) Uiso 1 1 calc GR . . . .
H28B H 1.086202 0.289331 0.432438 0.026(6) Uiso 1 1 calc GR . . . .
H28C H 1.097657 0.352987 0.489761 0.026(6) Uiso 1 1 calc GR . . . .
C29 C 0.8899(5) 0.2309(3) 0.52054(14) 0.0270(6) Uani 1 1 d . . . . .
H29A H 0.948244 0.169914 0.496747 0.029(6) Uiso 1 1 calc GR . . . .
H29B H 0.778333 0.220451 0.540290 0.029(6) Uiso 1 1 calc GR . . . .
H29C H 0.975343 0.238848 0.550044 0.029(6) Uiso 1 1 calc GR . . . .
C30 C 0.7351(4) 0.4216(3) 0.51967(12) 0.0229(6) Uani 1 1 d . . . . .
H30A H 0.620660 0.407954 0.535137 0.027(6) Uiso 1 1 calc GR . . . .
H30B H 0.706579 0.487742 0.496433 0.027(6) Uiso 1 1 calc GR . . . .
H30C H 0.811782 0.426796 0.552404 0.027(6) Uiso 1 1 calc GR . . . .
C31 C 0.2420(4) 0.6590(2) 0.32209(11) 0.0154(4) Uani 1 1 d . . . . .
H31A H 0.329877 0.629305 0.353396 0.019 Uiso 1 1 calc R . . . .
H31B H 0.125305 0.699455 0.340970 0.019 Uiso 1 1 calc R . . . .
C32 C 0.3182(4) 0.7307(2) 0.28183(12) 0.0166(5) Uani 1 1 d . . . . .
C33 C 0.2766(5) 0.8380(2) 0.28851(15) 0.0266(7) Uani 1 1 d . . . . .
H33 H 0.192243 0.871097 0.318542 0.032 Uiso 1 1 calc R . . . .
C34 C 0.3609(5) 0.8961(2) 0.25032(17) 0.0300(7) Uani 1 1 d . . . . .
H34 H 0.333808 0.969925 0.254979 0.036 Uiso 1 1 calc R . . . .
C35 C 0.4845(4) 0.8504(2) 0.20516(14) 0.0214(5) Uani 1 1 d . . . . .
C36 C 0.5144(4) 0.7408(2) 0.20079(11) 0.0140(4) Uani 1 1 d . . . . .
C37 C 0.6341(3) 0.6660(2) 0.15555(11) 0.0138(4) Uani 1 1 d . . . . .
C38 C 0.5018(5) 0.9346(3) 0.10382(19) 0.0370(9) Uani 1 1 d . . . . .
H38A H 0.369408 0.968478 0.106119 0.045(8) Uiso 1 1 calc GR . . . .
H38B H 0.524034 0.865700 0.086177 0.045(8) Uiso 1 1 calc GR . . . .
H38C H 0.563249 0.978674 0.079552 0.045(8) Uiso 1 1 calc GR . . . .
C39 C 0.7867(5) 0.8746(3) 0.16501(16) 0.0262(6) Uani 1 1 d . . . . .
H39A H 0.818950 0.805206 0.147513 0.035(7) Uiso 1 1 calc GR . . . .
H39B H 0.830410 0.867824 0.205243 0.035(7) Uiso 1 1 calc GR . . . .
H39C H 0.844555 0.921454 0.141578 0.035(7) Uiso 1 1 calc GR . . . .
C40 C 0.5399(7) 1.0315(3) 0.1910(2) 0.0468(12) Uani 1 1 d . . . . .
H40A H 0.576909 1.025741 0.231987 0.049(8) Uiso 1 1 calc GR . . . .
H40B H 0.408342 1.066952 0.189119 0.049(8) Uiso 1 1 calc GR . . . .
H40C H 0.609946 1.072227 0.167734 0.049(8) Uiso 1 1 calc GR . . . .
O1W O 1.0120(4) 0.1566(2) 0.30407(11) 0.0334(6) Uani 1 1 d . . . . .
H1W1 H 0.977430 0.144217 0.270743 0.050 Uiso 1 1 d R . . . .
H1W2 H 0.941119 0.216397 0.312683 0.050 Uiso 1 1 d R . . . .
O2W O 0.7402(4) 0.7460(2) 0.36605(14) 0.0405(7) Uani 1 1 d . . . . .
H2W1 H 0.771025 0.688623 0.386154 0.061 Uiso 1 1 d R . . . .
H2W2 H 0.685855 0.736903 0.335584 0.061 Uiso 1 1 d R . . . .
O3W O 0.8775(4) 0.5115(2) 0.05041(11) 0.0338(6) Uani 1 1 d . . . . .
H3W1 H 0.934594 0.527734 0.020075 0.051 Uiso 0.5 1 d R . P A -1
H3W2 H 0.841404 0.461094 0.068765 0.051 Uiso 0.5 1 d R . P . .
H3W3 H 0.824634 0.566814 0.068805 0.051 Uiso 1 1 d R . . . .
O4W O 1.0055(4) -0.0014(2) 0.39021(12) 0.0315(5) Uani 1 1 d . . . . .
H4W1 H 1.108452 -0.003179 0.404309 0.047 Uiso 1 1 d R . . . .
H4W2 H 0.994372 0.042761 0.361399 0.047 Uiso 1 1 d R . . . .
O5W O 0.3064(4) 1.0151(3) 0.45371(16) 0.0560(9) Uani 1 1 d . . . . .
H5W1 H 0.404148 0.980220 0.436231 0.084 Uiso 1 1 d R . . . .
H5W2 H 0.333858 1.042710 0.483911 0.084 Uiso 1 1 d R . . . .
O6W O 0.6877(4) 0.9366(2) 0.42575(13) 0.0350(6) Uani 1 1 d . . . . .
H6W1 H 0.781995 0.954855 0.412994 0.053 Uiso 1 1 d R . . . .
H6W2 H 0.696705 0.878555 0.409494 0.053 Uiso 1 1 d R . . . .


_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 O11 2.3531(19) . ?
Eu O21 2.3405(19) . ?
Eu O31 2.3468(19) . ?
Eu N1 2.664(2) . ?
Eu N4 2.642(2) . ?
Eu N7 2.653(2) . ?
Eu N11 2.624(2) . ?
Eu N21 2.627(2) . ?
Eu N31 2.613(2) . ?
O11 C17 1.277(3) . ?
O12 C17 1.233(3) . ?
O21 C27 1.280(3) . ?
O22 C27 1.234(3) . ?
O31 C37 1.268(3) . ?
O32 C37 1.234(3) . ?
N1 C2 1.500(3) . ?
N1 C9 1.487(3) . ?
N1 C11 1.472(3) . ?
N4 C3 1.478(3) . ?
N4 C5 1.501(3) . ?
N4 C21 1.479(3) . ?
N7 C6 1.480(3) . ?
N7 C8 1.499(3) . ?
N7 C31 1.474(3) . ?
N11 C12 1.338(3) . ?
N11 C16 1.352(3) . ?
N21 C22 1.333(3) . ?
N21 C26 1.358(3) . ?
N31 C32 1.337(3) . ?
N31 C36 1.356(3) . ?
C01 C15 1.544(4) . ?
C01 C18 1.530(4) . ?
C01 C19 1.535(4) . ?
C01 C20 1.546(4) . ?
C02 C25 1.548(4) . ?
C02 C28 1.531(4) . ?
C02 C29 1.544(4) . ?
C02 C30 1.540(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C03 C35 1.546(4) . ?
C03 C38 1.540(6) . ?
C03 C39 1.525(5) . ?
C03 C40 1.546(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(4) . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(4) . ?
C15 C16 1.419(3) . ?
C16 C17 1.526(3) . ?
C18 H18A 0.9799 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9799 . ?
C19 H19A 0.9799 . ?
C19 H19B 0.9802 . ?
C19 H19C 0.9801 . ?
C20 H20A 0.9799 . ?
C20 H20B 0.9801 . ?
C20 H20C 0.9801 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.496(4) . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C25 C26 1.417(4) . ?
C26 C27 1.530(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.502(4) . ?
C32 C33 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(4) . ?
C35 C36 1.412(4) . ?
C36 C37 1.542(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1W H1W1 0.8497 . ?
O1W H1W2 0.8508 . ?
O2W H2W1 0.8502 . ?
O2W H2W2 0.8504 . ?
O3W H3W1 0.8506 . ?
O3W H3W2 0.8715 . ?
O3W H3W3 0.8498 . ?
O4W H4W1 0.8494 . ?
O4W H4W2 0.8514 . ?
O5W H5W1 0.8501 . ?
O5W H5W2 0.8507 . ?
O6W H6W1 0.8500 . ?
O6W H6W2 0.8501 . ?

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
O11 Eu N1 121.49(7) . . ?
O11 Eu N4 91.50(7) . . ?
O11 Eu N7 152.80(7) . . ?
O11 Eu N11 61.86(6) . . ?
O11 Eu N21 71.27(7) . . ?
O11 Eu N31 141.21(7) . . ?
O21 Eu O11 87.22(7) . . ?
O21 Eu O31 86.41(7) . . ?
O21 Eu N1 151.07(7) . . ?
O21 Eu N4 121.09(7) . . ?
O21 Eu N7 90.75(7) . . ?
O21 Eu N11 142.08(7) . . ?
O21 Eu N21 61.63(7) . . ?
O21 Eu N31 72.25(7) . . ?
O31 Eu O11 85.21(7) . . ?
O31 Eu N1 92.20(7) . . ?
O31 Eu N4 152.16(7) . . ?
O31 Eu N7 121.75(7) . . ?
O31 Eu N11 70.60(7) . . ?
O31 Eu N21 140.33(7) . . ?
O31 Eu N31 61.55(7) . . ?
N4 Eu N1 66.10(7) . . ?
N4 Eu N7 66.52(7) . . ?
N7 Eu N1 65.55(7) . . ?
N11 Eu N1 62.35(7) . . ?
N11 Eu N4 83.47(7) . . ?
N11 Eu N7 126.87(7) . . ?
N11 Eu N21 120.39(7) . . ?
N21 Eu N1 127.23(7) . . ?
N21 Eu N4 62.41(7) . . ?
N21 Eu N7 83.92(7) . . ?
N31 Eu N1 81.71(7) . . ?
N31 Eu N4 127.26(7) . . ?
N31 Eu N7 62.33(7) . . ?
N31 Eu N11 117.84(7) . . ?
N31 Eu N21 121.75(7) . . ?
C17 O11 Eu 129.20(17) . . ?
C27 O21 Eu 130.26(17) . . ?
C37 O31 Eu 128.25(16) . . ?
C2 N1 Eu 114.46(15) . . ?
C9 N1 Eu 107.87(15) . . ?
C9 N1 C2 109.7(2) . . ?
C11 N1 Eu 106.65(15) . . ?
C11 N1 C2 109.5(2) . . ?
C11 N1 C9 108.5(2) . . ?
C3 N4 Eu 107.29(15) . . ?
C3 N4 C5 110.3(2) . . ?
C3 N4 C21 108.6(2) . . ?
C5 N4 Eu 114.38(15) . . ?
C21 N4 Eu 106.53(15) . . ?
C21 N4 C5 109.5(2) . . ?
C6 N7 Eu 105.90(15) . . ?
C6 N7 C8 110.9(2) . . ?
C8 N7 Eu 115.72(15) . . ?
C31 N7 Eu 105.71(15) . . ?
C31 N7 C6 109.2(2) . . ?
C31 N7 C8 109.2(2) . . ?
C12 N11 Eu 119.03(17) . . ?
C12 N11 C16 120.8(2) . . ?
C16 N11 Eu 119.99(16) . . ?
C22 N21 Eu 118.34(16) . . ?
C22 N21 C26 120.9(2) . . ?
C26 N21 Eu 120.59(17) . . ?
C32 N31 Eu 118.29(18) . . ?
C32 N31 C36 120.8(2) . . ?
C36 N31 Eu 120.64(16) . . ?
C15 C01 C20 110.5(2) . . ?
C18 C01 C15 110.1(2) . . ?
C18 C01 C19 111.4(2) . . ?
C18 C01 C20 108.0(2) . . ?
C19 C01 C15 111.2(2) . . ?
C19 C01 C20 105.4(2) . . ?
C28 C02 C25 110.9(2) . . ?
C28 C02 C29 106.2(3) . . ?
C28 C02 C30 110.8(3) . . ?
C29 C02 C25 111.4(2) . . ?
C30 C02 C25 110.7(2) . . ?
C30 C02 C29 106.7(2) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
N1 C2 C3 113.4(2) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C38 C03 C35 110.5(3) . . ?
C38 C03 C40 106.7(3) . . ?
C39 C03 C35 110.5(3) . . ?
C39 C03 C38 111.9(3) . . ?
C39 C03 C40 106.3(3) . . ?
C40 C03 C35 110.9(3) . . ?
N4 C3 C2 111.7(2) . . ?
N4 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N4 C5 H5A 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N4 C5 C6 113.6(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N7 C6 C5 112.2(2) . . ?
N7 C6 H6A 109.2 . . ?
N7 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N7 C8 H8A 108.8 . . ?
N7 C8 H8B 108.8 . . ?
N7 C8 C9 113.6(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N1 C9 C8 111.7(2) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N1 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
N1 C11 C12 110.3(2) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N11 C12 C11 115.6(2) . . ?
N11 C12 C13 121.5(2) . . ?
C13 C12 C11 122.8(2) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(2) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C01 118.5(2) . . ?
C14 C15 C16 115.2(2) . . ?
C16 C15 C01 126.3(2) . . ?
N11 C16 C15 121.4(2) . . ?
N11 C16 C17 109.9(2) . . ?
C15 C16 C17 128.7(2) . . ?
O11 C17 C16 115.2(2) . . ?
O12 C17 O11 124.3(2) . . ?
O12 C17 C16 120.5(2) . . ?
C01 C18 H18A 109.5 . . ?
C01 C18 H18B 109.5 . . ?
C01 C18 H18C 109.5 . . ?
H18A C18 H18B 109.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C01 C19 H19A 109.5 . . ?
C01 C19 H19B 109.5 . . ?
C01 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01 C20 H20A 109.5 . . ?
C01 C20 H20B 109.5 . . ?
C01 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.6 . . ?
N4 C21 H21B 109.6 . . ?
N4 C21 C22 110.1(2) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N21 C22 C21 115.9(2) . . ?
N21 C22 C23 121.4(2) . . ?
C23 C22 C21 122.7(2) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.6(3) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C02 117.9(2) . . ?
C24 C25 C26 115.2(2) . . ?
C26 C25 C02 126.8(2) . . ?
N21 C26 C25 121.6(2) . . ?
N21 C26 C27 109.2(2) . . ?
C25 C26 C27 129.1(2) . . ?
O21 C27 C26 115.5(2) . . ?
O22 C27 O21 123.3(2) . . ?
O22 C27 C26 121.2(2) . . ?
C02 C28 H28A 109.5 . . ?
C02 C28 H28B 109.5 . . ?
C02 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C02 C29 H29A 109.5 . . ?
C02 C29 H29B 109.5 . . ?
C02 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C02 C30 H30A 109.5 . . ?
C02 C30 H30B 109.5 . . ?
C02 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.6 . . ?
N7 C31 H31B 109.6 . . ?
N7 C31 C32 110.3(2) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
N31 C32 C31 115.7(2) . . ?
N31 C32 C33 121.1(3) . . ?
C33 C32 C31 123.2(2) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.3(3) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C35 122.6(3) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C03 119.3(3) . . ?
C34 C35 C36 114.9(3) . . ?
C36 C35 C03 125.8(3) . . ?
N31 C36 C35 122.2(2) . . ?
N31 C36 C37 108.6(2) . . ?
C35 C36 C37 129.2(2) . . ?
O31 C37 C36 114.2(2) . . ?
O32 C37 O31 124.5(2) . . ?
O32 C37 C36 121.2(2) . . ?
C03 C38 H38A 109.5 . . ?
C03 C38 H38B 109.5 . . ?
C03 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C03 C39 H39A 109.5 . . ?
C03 C39 H39B 109.5 . . ?
C03 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C03 C40 H40A 109.5 . . ?
C03 C40 H40B 109.5 . . ?
C03 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H1W1 O1W H1W2 104.5 . . ?
H2W1 O2W H2W2 109.5 . . ?
H3W1 O3W H3W2 144.8 . . ?
H3W1 O3W H3W3 109.4 . . ?
H3W2 O3W H3W3 105.3 . . ?
H4W1 O4W H4W2 104.4 . . ?
H5W1 O5W H5W2 109.6 . . ?
H6W1 O6W H6W2 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18B O12 0.98 2.25 3.049(4) 138.4 . yes
C19 H19B O12 0.98 2.31 3.094(4) 136.6 . yes
C28 H28A O22 0.98 2.31 3.098(4) 136.4 . yes
C30 H30B O22 0.98 2.19 3.010(4) 139.8 . yes
C38 H38B O32 0.98 2.22 3.033(4) 139.3 . yes
C39 H39A O32 0.98 2.30 3.091(4) 137.4 . yes
O1W H1W1 O12 0.85 1.98 2.763(3) 152.9 . yes
O2W H2W1 O22 0.85 2.00 2.764(4) 149.6 . yes
O3W H3W1 O3W 0.85 2.08 2.862(5) 152.0 2_765 yes
O3W H3W3 O32 0.85 2.01 2.857(4) 171.9 . yes
O4W H4W1 O5W 0.85 1.98 2.811(4) 164.7 1_645 yes
O4W H4W2 O1W 0.85 1.98 2.815(4) 166.6 . yes
O5W H5W1 O6W 0.85 2.07 2.842(4) 150.5 . yes
O5W H5W2 O6W 0.85 2.08 2.850(4) 150.0 2_676 yes
O6W H6W1 O4W 0.85 1.97 2.822(4) 175.2 1_565 yes
O6W H6W2 O2W 0.85 1.99 2.837(4) 173.7 . yes

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/water'
####################################################################### 
# 
# 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_YbL3_18srv194a
_database_code_depnum_ccdc_archive 'CCDC 1849024'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C39 H51 N6 O6 Yb, 5(H2 O), C H4 O'
_chemical_formula_sum            'C40 H65 N6 O12 Yb'
_chemical_formula_weight         995.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.6432(3)
_cell_length_b                   13.1291(6)
_cell_length_c                   22.7386(9)
_cell_angle_alpha                86.5326(17)
_cell_angle_beta                 86.9081(17)
_cell_angle_gamma                74.1063(17)
_cell_volume                     2188.87(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.6020
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
 wR2(int) was 0.1301 before and 0.0445 after correction. The Ratio 
 of minimum to maximum transmission is 0.7269. The λ/2 correction 
 factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1026
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0680
0.00 0.00 -1.00 0.0620
0.00 -1.00 0.00 0.0550
0.00 1.00 0.00 0.0430
-1.00 -1.00 0.00 0.1700
1.00 1.00 -1.00 0.1400
1.00 1.00 1.00 0.1360
-1.00 -1.00 1.00 0.1570
-1.00 0.00 0.00 0.1420
0.00 -1.00 3.00 0.0840

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.111
_exptl_special_details           
;
 Data were collected in shutterless mode. Full sphere of reciprocal 
space was nominally covered by 3 runs of 340 narrow-frame ω-scans (scan 
width 0.5°, 5s exposure), every run at a different φ angle.
Two runs of 358 φ-scans (scan width 1°, 1s exposure) were used for 
scaling overflowing intensities. Crystal to detector distance 3.49 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14193
_reflns_number_total             16639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 multi-CPU (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         16639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.038
_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)+(0.0295P)²+0.8533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0666
_refine_special_details          
;
 Methyl groups were refined as rigid bodies rotating around C---C 
 bonds, with a common refined U for three H atoms. Hydroxyl H atom: 
 refall, other H atoms: riding model. 
   The H(3W1) and H(3W2) atoms have occupancies of 0.5, the former 
 servicing the hydrogen bonds of opposite polarity between O(3W) and 
 its inversion equivalent. 
;
_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 O(H,H) groups, All O(H,H,H) groups
2. Others
 Uiso(H18A)=Uiso(H18B)=Uiso(H18C)=FVAR(1)
 Uiso(H19A)=Uiso(H19B)=Uiso(H19C)=FVAR(2)
 Uiso(H20A)=Uiso(H20B)=FVAR(3)
 Uiso(H20C)=Uiso(H28A)=Uiso(H28B)=Uiso(H28C)=FVAR(4)
 Uiso(H29A)=Uiso(H29B)=Uiso(H29C)=FVAR(5)
 Uiso(H30A)=Uiso(H30B)=Uiso(H30C)=FVAR(6)
 Uiso(H38A)=Uiso(H38B)=Uiso(H38C)=FVAR(7)
 Uiso(H39A)=Uiso(H39B)=Uiso(H39C)=FVAR(8)
 Uiso(H40A)=Uiso(H40B)=Uiso(H40C)=FVAR(9)
 Uiso(H10A)=Uiso(H10B)=Uiso(H10C)=FVAR(10)
 Fixed Sof: H3W(0.5) H3WA(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2(H2), O3W(H3W,H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB),
 O6W(H6WA,H6WB)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C21(H21A,H21B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C23(H23), C24(H24), C33(H33), C34(H34)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.50974(2) 0.47322(2) 0.23734(2) 0.00795(2) Uani 1 1 d . . . . .
O11 O 0.76125(19) 0.33271(11) 0.22673(6) 0.0120(3) Uani 1 1 d . . . . .
O12 O 0.9105(2) 0.17893(12) 0.18946(7) 0.0193(3) Uani 1 1 d . . . . .
O21 O 0.6610(2) 0.52391(12) 0.30870(6) 0.0135(3) Uani 1 1 d . . . . .
O22 O 0.7371(2) 0.53826(13) 0.40014(7) 0.0189(3) Uani 1 1 d . . . . .
O31 O 0.66879(19) 0.55749(11) 0.17372(6) 0.0124(3) Uani 1 1 d . . . . .
O32 O 0.6685(2) 0.68317(13) 0.10430(7) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.2300(2) 0.51354(13) 0.16897(7) 0.0099(3) Uani 1 1 d . . . . .
N4 N 0.3071(2) 0.34553(13) 0.25898(8) 0.0108(3) Uani 1 1 d . . . . .
N7 N 0.2001(2) 0.56458(13) 0.28948(8) 0.0114(3) Uani 1 1 d . . . . .
N11 N 0.5629(2) 0.38923(13) 0.13646(7) 0.0095(3) Uani 1 1 d . . . . .
N21 N 0.5641(2) 0.35593(14) 0.33370(8) 0.0113(3) Uani 1 1 d . . . . .
N31 N 0.4173(2) 0.67518(13) 0.23579(7) 0.0106(3) Uani 1 1 d . . . . .
C01 C 0.9454(3) 0.19188(16) 0.04962(9) 0.0138(4) Uani 1 1 d . . . . .
C02 C 0.8188(3) 0.32652(18) 0.47971(9) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.1354(3) 0.42668(16) 0.17105(9) 0.0131(4) Uani 1 1 d . . . . .
H2A H 0.115565 0.411407 0.130203 0.016 Uiso 1 1 calc R . . . .
H2B H 0.014400 0.452167 0.191199 0.016 Uiso 1 1 calc R . . . .
C03 C 0.5525(3) 0.91233(17) 0.15516(11) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.2394(3) 0.32492(16) 0.20243(9) 0.0124(4) Uani 1 1 d . . . . .
H3A H 0.158888 0.277563 0.209951 0.015 Uiso 1 1 calc R . . . .
H3B H 0.343697 0.288304 0.176793 0.015 Uiso 1 1 calc R . . . .
C5 C 0.1492(3) 0.38635(17) 0.30156(9) 0.0140(4) Uani 1 1 d . . . . .
H5A H 0.144819 0.329485 0.331780 0.017 Uiso 1 1 calc R . . . .
H5B H 0.034947 0.403256 0.279958 0.017 Uiso 1 1 calc R . . . .
C6 C 0.1581(3) 0.48449(16) 0.33237(9) 0.0133(4) Uani 1 1 d . . . . .
H6A H 0.039951 0.515336 0.353170 0.016 Uiso 1 1 calc R . . . .
H6B H 0.253173 0.464205 0.362073 0.016 Uiso 1 1 calc R . . . .
C8 C 0.0420(3) 0.60926(17) 0.25069(9) 0.0131(4) Uani 1 1 d . . . . .
H8A H -0.022084 0.681733 0.262582 0.016 Uiso 1 1 calc R . . . .
H8B H -0.044462 0.565203 0.256688 0.016 Uiso 1 1 calc R . . . .
C9 C 0.0982(3) 0.61372(16) 0.18554(9) 0.0131(4) Uani 1 1 d . . . . .
H9A H -0.010923 0.626819 0.161607 0.016 Uiso 1 1 calc R . . . .
H9B H 0.153508 0.673220 0.177083 0.016 Uiso 1 1 calc R . . . .
C11 C 0.3002(3) 0.52792(16) 0.10813(9) 0.0121(4) Uani 1 1 d . . . . .
H11A H 0.345637 0.591853 0.104708 0.015 Uiso 1 1 calc R . . . .
H11B H 0.200993 0.537965 0.080287 0.015 Uiso 1 1 calc R . . . .
C12 C 0.4519(3) 0.43205(16) 0.09292(9) 0.0112(4) Uani 1 1 d . . . . .
C13 C 0.4783(3) 0.39136(17) 0.03768(9) 0.0151(4) Uani 1 1 d . . . . .
H13 H 0.391681 0.417574 0.008163 0.018 Uiso 1 1 calc R . . . .
C14 C 0.6346(3) 0.31125(17) 0.02654(9) 0.0155(4) Uani 1 1 d . . . . .
H14 H 0.654736 0.282771 -0.011438 0.019 Uiso 1 1 calc R . . . .
C15 C 0.7643(3) 0.27054(15) 0.06911(9) 0.0111(4) Uani 1 1 d . . . . .
C16 C 0.7133(3) 0.30924(15) 0.12615(9) 0.0095(3) Uani 1 1 d . . . . .
C17 C 0.8065(3) 0.26909(16) 0.18436(9) 0.0109(4) Uani 1 1 d . . . . .
C18 C 0.9425(3) 0.07862(17) 0.06956(11) 0.0195(5) Uani 1 1 d . . . . .
H18A H 0.940048 0.071462 0.112723 0.026(4) Uiso 1 1 calc GR . . . .
H18B H 1.051792 0.028211 0.053617 0.026(4) Uiso 1 1 calc GR . . . .
H18C H 0.833969 0.063819 0.055072 0.026(4) Uiso 1 1 calc GR . . . .
C19 C 1.1097(3) 0.21973(18) 0.07340(11) 0.0190(4) Uani 1 1 d . . . . .
H19A H 1.109210 0.291995 0.059614 0.028(4) Uiso 1 1 calc GR . . . .
H19B H 1.222252 0.169833 0.059165 0.028(4) Uiso 1 1 calc GR . . . .
H19C H 1.102796 0.215161 0.116598 0.028(4) Uiso 1 1 calc GR . . . .
C20 C 0.9730(3) 0.19646(19) -0.01790(10) 0.0208(5) Uani 1 1 d . . . . .
H20A H 0.881885 0.169143 -0.035615 0.032(6) Uiso 1 1 calc GR . . . .
H20B H 1.095222 0.153112 -0.028933 0.032(6) Uiso 1 1 calc GR . . . .
H20C H 0.959484 0.270051 -0.032163 0.026(4) Uiso 1 1 calc GR . . . .
C21 C 0.4235(3) 0.24494(16) 0.28409(9) 0.0135(4) Uani 1 1 d . . . . .
H21A H 0.518001 0.211649 0.254350 0.016 Uiso 1 1 calc R . . . .
H21B H 0.348852 0.195368 0.295087 0.016 Uiso 1 1 calc R . . . .
C22 C 0.5119(3) 0.26633(17) 0.33743(9) 0.0136(4) Uani 1 1 d . . . . .
C23 C 0.5385(3) 0.19983(19) 0.38756(10) 0.0208(5) Uani 1 1 d . . . . .
H23 H 0.493476 0.139002 0.391073 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6325(3) 0.22452(19) 0.43237(10) 0.0217(5) Uani 1 1 d . . . . .
H24 H 0.652417 0.178922 0.466851 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6997(3) 0.31391(18) 0.42920(9) 0.0154(4) Uani 1 1 d . . . . .
C26 C 0.6541(3) 0.38100(17) 0.37771(9) 0.0121(4) Uani 1 1 d . . . . .
C27 C 0.6892(3) 0.48950(17) 0.36216(9) 0.0119(4) Uani 1 1 d . . . . .
C28 C 1.0048(3) 0.3363(2) 0.45486(10) 0.0231(5) Uani 1 1 d . . . . .
H28A H 1.064152 0.274242 0.432107 0.026(4) Uiso 1 1 calc GR . . . .
H28B H 1.081241 0.340188 0.487438 0.026(4) Uiso 1 1 calc GR . . . .
H28C H 0.987611 0.400675 0.429185 0.026(4) Uiso 1 1 calc GR . . . .
C29 C 0.8592(3) 0.2280(2) 0.52257(10) 0.0225(5) Uani 1 1 d . . . . .
H29A H 0.943933 0.235239 0.551871 0.034(5) Uiso 1 1 calc GR . . . .
H29B H 0.913725 0.164454 0.500470 0.034(5) Uiso 1 1 calc GR . . . .
H29C H 0.745526 0.221787 0.542592 0.034(5) Uiso 1 1 calc GR . . . .
C30 C 0.7249(3) 0.4213(2) 0.51722(10) 0.0221(5) Uani 1 1 d . . . . .
H30A H 0.698484 0.486654 0.492120 0.028(4) Uiso 1 1 calc GR . . . .
H30B H 0.805421 0.426639 0.548337 0.028(4) Uiso 1 1 calc GR . . . .
H30C H 0.611018 0.411127 0.535110 0.028(4) Uiso 1 1 calc GR . . . .
C31 C 0.2329(3) 0.65249(17) 0.32127(9) 0.0140(4) Uani 1 1 d . . . . .
H31A H 0.325218 0.623958 0.351272 0.017 Uiso 1 1 calc R . . . .
H31B H 0.118846 0.692148 0.341534 0.017 Uiso 1 1 calc R . . . .
C32 C 0.2990(3) 0.72460(17) 0.27715(9) 0.0132(4) Uani 1 1 d . . . . .
C33 C 0.2451(3) 0.83378(17) 0.27796(11) 0.0191(4) Uani 1 1 d . . . . .
H33 H 0.155806 0.868704 0.306111 0.023 Uiso 1 1 calc R . . . .
C34 C 0.3238(3) 0.89083(18) 0.23699(11) 0.0204(5) Uani 1 1 d . . . . .
H34 H 0.286693 0.966034 0.237248 0.025 Uiso 1 1 calc R . . . .
C35 C 0.4562(3) 0.84260(16) 0.19497(10) 0.0149(4) Uani 1 1 d . . . . .
C36 C 0.4952(3) 0.73077(16) 0.19533(9) 0.0109(4) Uani 1 1 d . . . . .
C37 C 0.6222(3) 0.65277(16) 0.15353(9) 0.0119(4) Uani 1 1 d . . . . .
C38 C 0.4936(4) 0.9193(2) 0.09098(12) 0.0274(6) Uani 1 1 d . . . . .
H38A H 0.530010 0.848472 0.075144 0.037(5) Uiso 1 1 calc GR . . . .
H38B H 0.552196 0.966290 0.067096 0.037(5) Uiso 1 1 calc GR . . . .
H38C H 0.361040 0.947674 0.089862 0.037(5) Uiso 1 1 calc GR . . . .
C39 C 0.7594(3) 0.86893(18) 0.15935(11) 0.0205(5) Uani 1 1 d . . . . .
H39A H 0.791651 0.862525 0.200806 0.027(4) Uiso 1 1 calc GR . . . .
H39B H 0.819491 0.917488 0.137539 0.027(4) Uiso 1 1 calc GR . . . .
H39C H 0.799434 0.799063 0.142378 0.027(4) Uiso 1 1 calc GR . . . .
C40 C 0.5029(4) 1.02652(19) 0.17610(14) 0.0345(7) Uani 1 1 d . . . . .
H40A H 0.371936 1.058844 0.172588 0.041(5) Uiso 1 1 calc GR . . . .
H40B H 0.570542 1.068079 0.151675 0.041(5) Uiso 1 1 calc GR . . . .
H40C H 0.534710 1.025267 0.217370 0.041(5) Uiso 1 1 calc GR . . . .
O1W O 0.9897(3) 0.15615(16) 0.30669(8) 0.0326(4) Uani 1 1 d . . . . .
H1WA H 0.984315 0.157184 0.269420 0.049 Uiso 1 1 d R . . . .
H1WB H 0.915905 0.213634 0.317310 0.049 Uiso 1 1 d R . . . .
O2 O 0.7836(2) 0.73694(14) 0.38463(8) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.760403 0.672504 0.392320 0.048(10) Uiso 1 1 d R . . . .
C10 C 0.6635(4) 0.7879(2) 0.34009(13) 0.0356(7) Uani 1 1 d . . . . .
H10A H 0.661156 0.736943 0.310567 0.066(7) Uiso 1 1 calc GR . . . .
H10B H 0.705159 0.846618 0.321199 0.066(7) Uiso 1 1 calc GR . . . .
H10C H 0.540786 0.815413 0.357631 0.066(7) Uiso 1 1 calc GR . . . .
O3W O 0.8802(2) 0.50097(14) 0.05022(8) 0.0266(4) Uani 1 1 d . . . . .
H3W H 0.942496 0.519624 0.021628 0.040 Uiso 0.5 1 d R . P A -1
H3WA H 0.879606 0.437324 0.059038 0.040 Uiso 0.5 1 d R . P . .
H3WB H 0.830776 0.557924 0.067468 0.040 Uiso 1 1 d R . . . .
O4W O 1.0143(3) -0.01198(15) 0.38783(8) 0.0307(4) Uani 1 1 d . . . . .
H4WA H 0.912913 -0.020270 0.401053 0.046 Uiso 1 1 d R . . . .
H4WB H 0.989363 0.042280 0.364293 0.046 Uiso 1 1 d R . . . .
O5W O 0.6699(3) 0.99498(16) 0.56037(9) 0.0351(5) Uani 1 1 d . . . . .
H5WA H 0.702940 0.974437 0.522101 0.053 Uiso 1 1 d R . . . .
H5WB H 0.783870 0.992637 0.581191 0.053 Uiso 1 1 d R . . . .
O6W O 0.7041(2) 0.92548(14) 0.44521(8) 0.0289(4) Uani 1 1 d . . . . .
H6WA H 0.737842 0.856005 0.435532 0.043 Uiso 1 1 d R . . . .
H6WB H 0.579642 0.946485 0.442922 0.043 Uiso 1 1 d R . . . .


_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 O11 2.2843(14) . ?
Yb O21 2.2731(14) . ?
Yb O31 2.2689(14) . ?
Yb N1 2.6280(16) . ?
Yb N4 2.5865(17) . ?
Yb N7 2.6002(17) . ?
Yb N11 2.5697(16) . ?
Yb N21 2.5854(17) . ?
Yb N31 2.5489(17) . ?
O11 C17 1.284(2) . ?
O12 C17 1.235(2) . ?
O21 C27 1.279(2) . ?
O22 C27 1.232(2) . ?
O31 C37 1.267(2) . ?
O32 C37 1.232(3) . ?
N1 C2 1.506(3) . ?
N1 C9 1.477(3) . ?
N1 C11 1.477(3) . ?
N4 C3 1.478(3) . ?
N4 C5 1.505(3) . ?
N4 C21 1.477(3) . ?
N7 C6 1.479(3) . ?
N7 C8 1.499(3) . ?
N7 C31 1.482(3) . ?
N11 C12 1.333(2) . ?
N11 C16 1.349(2) . ?
N21 C22 1.338(3) . ?
N21 C26 1.349(3) . ?
N31 C32 1.336(3) . ?
N31 C36 1.353(3) . ?
C01 C15 1.544(3) . ?
C01 C18 1.534(3) . ?
C01 C19 1.534(3) . ?
C01 C20 1.538(3) . ?
C02 C25 1.547(3) . ?
C02 C28 1.536(3) . ?
C02 C29 1.542(3) . ?
C02 C30 1.538(3) . ?
C2 C3 1.513(3) . ?
C03 C35 1.548(3) . ?
C03 C38 1.540(4) . ?
C03 C39 1.534(3) . ?
C03 C40 1.541(3) . ?
C5 C6 1.523(3) . ?
C8 C9 1.522(3) . ?
C11 C12 1.503(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.417(3) . ?
C16 C17 1.533(3) . ?
C21 C22 1.497(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.401(3) . ?
C25 C26 1.421(3) . ?
C26 C27 1.538(3) . ?
C31 C32 1.500(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.376(3) . ?
C34 C35 1.399(3) . ?
C35 C36 1.415(3) . ?
C36 C37 1.539(3) . ?
O2 C10 1.414(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Yb N1 123.58(5) . . ?
O11 Yb N4 90.61(5) . . ?
O11 Yb N7 151.45(5) . . ?
O11 Yb N11 63.59(5) . . ?
O11 Yb N21 69.27(5) . . ?
O11 Yb N31 140.88(5) . . ?
O21 Yb O11 86.34(5) . . ?
O21 Yb N1 149.71(5) . . ?
O21 Yb N4 122.62(5) . . ?
O21 Yb N7 90.32(5) . . ?
O21 Yb N11 141.48(5) . . ?
O21 Yb N21 62.55(5) . . ?
O21 Yb N31 71.93(5) . . ?
O31 Yb O11 83.44(5) . . ?
O31 Yb O21 85.19(5) . . ?
O31 Yb N1 93.09(5) . . ?
O31 Yb N4 151.22(5) . . ?
O31 Yb N7 124.55(5) . . ?
O31 Yb N11 68.80(5) . . ?
O31 Yb N21 138.04(5) . . ?
O31 Yb N31 63.13(5) . . ?
N4 Yb N1 66.95(5) . . ?
N4 Yb N7 67.54(5) . . ?
N7 Yb N1 65.87(5) . . ?
N11 Yb N1 62.87(5) . . ?
N11 Yb N4 83.31(5) . . ?
N11 Yb N7 127.66(5) . . ?
N11 Yb N21 120.70(5) . . ?
N21 Yb N1 128.40(5) . . ?
N21 Yb N4 62.98(5) . . ?
N21 Yb N7 84.05(5) . . ?
N31 Yb N1 80.32(5) . . ?
N31 Yb N4 128.48(5) . . ?
N31 Yb N7 63.02(5) . . ?
N31 Yb N11 116.29(5) . . ?
N31 Yb N21 122.94(5) . . ?
C17 O11 Yb 128.82(13) . . ?
C27 O21 Yb 131.24(13) . . ?
C37 O31 Yb 128.29(13) . . ?
C2 N1 Yb 113.79(12) . . ?
C9 N1 Yb 109.24(12) . . ?
C9 N1 C2 109.39(16) . . ?
C9 N1 C11 108.50(16) . . ?
C11 N1 Yb 106.83(11) . . ?
C11 N1 C2 108.95(16) . . ?
C3 N4 Yb 108.14(12) . . ?
C3 N4 C5 109.77(15) . . ?
C5 N4 Yb 113.93(12) . . ?
C21 N4 Yb 107.49(12) . . ?
C21 N4 C3 108.70(15) . . ?
C21 N4 C5 108.66(16) . . ?
C6 N7 Yb 106.32(12) . . ?
C6 N7 C8 109.80(16) . . ?
C6 N7 C31 109.73(16) . . ?
C8 N7 Yb 116.74(12) . . ?
C31 N7 Yb 105.68(12) . . ?
C31 N7 C8 108.37(16) . . ?
C12 N11 Yb 119.69(13) . . ?
C12 N11 C16 120.33(17) . . ?
C16 N11 Yb 119.61(13) . . ?
C22 N21 Yb 118.61(13) . . ?
C22 N21 C26 120.69(18) . . ?
C26 N21 Yb 120.55(14) . . ?
C32 N31 Yb 119.16(13) . . ?
C32 N31 C36 120.77(18) . . ?
C36 N31 Yb 119.98(13) . . ?
C18 C01 C15 109.57(17) . . ?
C18 C01 C19 111.13(18) . . ?
C18 C01 C20 108.02(18) . . ?
C19 C01 C15 111.59(17) . . ?
C19 C01 C20 105.50(18) . . ?
C20 C01 C15 110.92(18) . . ?
C28 C02 C25 110.33(18) . . ?
C28 C02 C29 106.01(18) . . ?
C28 C02 C30 110.6(2) . . ?
C29 C02 C25 111.24(19) . . ?
C30 C02 C25 112.30(18) . . ?
C30 C02 C29 106.10(18) . . ?
N1 C2 C3 113.79(16) . . ?
C38 C03 C35 111.09(19) . . ?
C38 C03 C40 107.0(2) . . ?
C39 C03 C35 109.71(18) . . ?
C39 C03 C38 111.59(19) . . ?
C39 C03 C40 106.4(2) . . ?
C40 C03 C35 110.92(19) . . ?
N4 C3 C2 111.51(16) . . ?
N4 C5 C6 113.87(17) . . ?
N7 C6 C5 110.90(17) . . ?
N7 C8 C9 113.04(16) . . ?
N1 C9 C8 110.92(17) . . ?
N1 C11 C12 109.55(16) . . ?
N11 C12 C11 115.42(17) . . ?
N11 C12 C13 121.63(19) . . ?
C13 C12 C11 122.94(18) . . ?
C12 C13 C14 117.96(19) . . ?
C13 C14 C15 122.43(19) . . ?
C14 C15 C01 118.02(18) . . ?
C14 C15 C16 114.75(18) . . ?
C16 C15 C01 127.22(18) . . ?
N11 C16 C15 122.16(18) . . ?
N11 C16 C17 109.44(16) . . ?
C15 C16 C17 128.37(17) . . ?
O11 C17 C16 115.59(17) . . ?
O12 C17 O11 123.80(19) . . ?
O12 C17 C16 120.51(18) . . ?
N4 C21 C22 109.52(17) . . ?
N21 C22 C21 115.21(18) . . ?
N21 C22 C23 121.4(2) . . ?
C23 C22 C21 123.4(2) . . ?
C24 C23 C22 118.0(2) . . ?
C23 C24 C25 122.8(2) . . ?
C24 C25 C02 117.61(19) . . ?
C24 C25 C26 114.72(19) . . ?
C26 C25 C02 127.6(2) . . ?
N21 C26 C25 122.12(19) . . ?
N21 C26 C27 108.92(17) . . ?
C25 C26 C27 128.95(18) . . ?
O21 C27 C26 115.17(17) . . ?
O22 C27 O21 124.3(2) . . ?
O22 C27 C26 120.46(19) . . ?
N7 C31 C32 108.25(17) . . ?
N31 C32 C31 114.85(18) . . ?
N31 C32 C33 121.1(2) . . ?
C33 C32 C31 124.05(19) . . ?
C34 C33 C32 118.4(2) . . ?
C33 C34 C35 122.7(2) . . ?
C34 C35 C03 119.03(19) . . ?
C34 C35 C36 114.92(19) . . ?
C36 C35 C03 125.98(19) . . ?
N31 C36 C35 121.98(18) . . ?
N31 C36 C37 108.72(17) . . ?
C35 C36 C37 129.31(19) . . ?
O31 C37 C36 114.44(18) . . ?
O32 C37 O31 124.59(19) . . ?
O32 C37 C36 120.95(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18A O12 0.98 2.27 3.068(3) 137.5 . yes
C19 H19C O12 0.98 2.27 3.068(3) 137.8 . yes
C28 H28C O22 0.98 2.34 3.110(3) 135.1 . yes
C30 H30A O22 0.98 2.19 3.002(3) 139.4 . yes
C38 H38A O32 0.98 2.22 3.025(3) 139.0 . yes
C39 H39C O32 0.98 2.27 3.064(3) 137.4 . yes
O1W H1WA O12 0.85 1.91 2.746(2) 165.7 . yes
O2 H2 O22 0.92 1.82 2.727(2) 172.5 . yes
O3W H3W O3W 0.85 2.05 2.846(4) 156.5 2_765 yes
O3W H3WB O31 0.85 2.66 3.187(2) 121.9 . yes
O3W H3WB O32 0.85 1.97 2.806(2) 168.1 . yes
O4W H4WA O6W 0.85 2.10 2.933(3) 165.4 1_545 yes
O4W H4WB O1W 0.85 1.93 2.762(3) 167.3 . yes
O5W H5WA O6W 0.93 1.90 2.800(3) 163.6 . yes
O5W H5WB O4W 1.01 1.81 2.811(3) 169.6 2_766 yes
O6W H6WA O2 0.91 1.94 2.809(2) 157.0 . yes
O6W H6WB O5W 0.92 1.85 2.768(3) 173.2 2_676 yes

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/water'
