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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_SION-100
_database_code_depnum_ccdc_archive 'CCDC 1823643'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H23 N2 O6 Yb, 2(C3 H7 N O)'
_chemical_formula_sum            'C45 H37 N4 O8 Yb'
_chemical_formula_weight         934.82
_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 0.0040 0.0020 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.2350 5.9500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4314(2)
_cell_length_b                   17.63950(10)
_cell_length_c                   21.5389(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.1330(10)
_cell_angle_gamma                90
_cell_volume                     3947.36(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.6970
_cell_measurement_theta_min      1.5080
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.592
_diffrn_reflns_Laue_measured_fraction_max 0.592
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14461
_diffrn_reflns_point_group_measured_fraction_full 0.592
_diffrn_reflns_point_group_measured_fraction_max 0.592
_diffrn_reflns_theta_full        25.723
_diffrn_reflns_theta_max         25.723
_diffrn_reflns_theta_min         1.518
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            PILATUS2M
_diffrn_measured_fraction_theta_full 0.592
_diffrn_measured_fraction_theta_max 0.592
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    0.25    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154577000
_diffrn_orient_matrix_UB_12      -0.0348161000
_diffrn_orient_matrix_UB_13      -0.0166094000
_diffrn_orient_matrix_UB_21      0.0298648000
_diffrn_orient_matrix_UB_22      -0.0214291000
_diffrn_orient_matrix_UB_23      0.0259359000
_diffrn_orient_matrix_UB_31      -0.0608000000
_diffrn_orient_matrix_UB_32      -0.0016766000
_diffrn_orient_matrix_UB_33      0.0135386000
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72179
_diffrn_source                   
'European Synchrotron Radiation Facility, BM01 beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4124
_reflns_number_total             4266
_reflns_odcompleteness_completeness 58.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.72
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.069
_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)+(0.0518P)²+7.3006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2B-C1B \\sim C1B-O1B
 with sigma of 0.02
 C2B-O1B \\sim O2B-C3B
 with sigma of 0.02
 C3B-O1B \\sim C2B-O2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1B \\sim N1B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C13) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
Uanis(O2B) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(O2B) = Uanis(O1B)
4. Rigid body (RIGU) restrains
 N2, C39, C38, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2B, C1B, O1B, N1B, C3B, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1BA)=Sof(O2B)=1-FVAR(1)
 Sof(O1B)=Sof(H1B)=FVAR(1)
6.a Free rotating group:
 O1B(C1B,C2B,C3B,N1B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C1A(H1A), C1B(H1B), C1B(H1BA)
6.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,
 H3BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5483(5) 0.6258(2) 0.40598(19) 0.0200(13) Uani 1 1 d . . . . .
C2 C 0.5866(6) 0.5561(2) 0.4310(2) 0.0230(15) Uani 1 1 d . . . . .
H2 H 0.6539 0.5544 0.4638 0.028 Uiso 1 1 calc R . . . .
C3 C 0.5292(5) 0.4883(2) 0.4094(2) 0.0213(14) Uani 1 1 d . . . . .
C4 C 0.4264(5) 0.4932(2) 0.3632(2) 0.0239(14) Uani 1 1 d . . . . .
H4 H 0.3832 0.4481 0.3491 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3859(5) 0.5624(2) 0.3371(2) 0.0211(14) Uani 1 1 d . . . . .
C6 C 0.4476(5) 0.6286(2) 0.3593(2) 0.0230(14) Uani 1 1 d . . . . .
H6 H 0.4202 0.6762 0.3423 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6185(5) 0.6966(2) 0.42622(19) 0.0202(14) Uani 1 1 d . . . . .
C8 C 0.5510(5) 0.7647(2) 0.4302(2) 0.0212(13) Uani 1 1 d . . . . .
H8 H 0.4601 0.7656 0.4213 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6172(5) 0.8311(2) 0.4471(2) 0.0204(14) Uani 1 1 d . . . . .
H9 H 0.5709 0.8771 0.4507 0.024 Uiso 1 1 calc R . . . .
C10 C 0.7494(5) 0.8309(2) 0.4588(2) 0.0214(14) Uani 1 1 d . . . . .
C11 C 0.8160(5) 0.7626(2) 0.4562(2) 0.0244(14) Uani 1 1 d . . . . .
H11 H 0.9069 0.7617 0.4649 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7499(5) 0.6963(2) 0.4410(2) 0.0251(14) Uani 1 1 d . . . . .
H12 H 0.7958 0.6497 0.4408 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8228(7) 0.9036(2) 0.4706(2) 0.0163(14) Uani 1 1 d . U . . .
C14 C 0.5796(5) 0.4132(2) 0.4323(2) 0.0217(14) Uani 1 1 d . . . . .
C15 C 0.6999(6) 0.4080(3) 0.4662(3) 0.0404(17) Uani 1 1 d . . . . .
H15 H 0.7469 0.4531 0.4767 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7515(6) 0.3393(2) 0.4846(3) 0.0377(17) Uani 1 1 d . . . . .
H16 H 0.8339 0.3372 0.5072 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6842(5) 0.2725(2) 0.47050(19) 0.0209(13) Uani 1 1 d . . . . .
C18 C 0.5642(5) 0.2769(2) 0.4387(2) 0.0236(14) Uani 1 1 d . . . . .
H18 H 0.5167 0.2317 0.4294 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5113(5) 0.3462(2) 0.4199(2) 0.0258(14) Uani 1 1 d . . . . .
H19 H 0.4277 0.3480 0.3985 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7433(5) 0.1993(2) 0.4925(2) 0.0210(14) Uani 1 1 d . . . . .
C21 C 0.2876(6) 0.5644(2) 0.2827(2) 0.0215(14) Uani 1 1 d . U . . .
C22 C 0.1858(5) 0.5134(2) 0.2763(2) 0.0261(13) Uani 1 1 d . U . . .
H22 H 0.1720 0.4798 0.3095 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1041(5) 0.5112(2) 0.2219(2) 0.0240(13) Uani 1 1 d . U . . .
H23 H 0.0341 0.4765 0.2185 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1232(5) 0.5589(2) 0.1725(2) 0.0188(13) Uani 1 1 d . U . . .
C25 C 0.2233(5) 0.6107(2) 0.1788(2) 0.0214(12) Uani 1 1 d . U . . .
H25 H 0.2369 0.6440 0.1454 0.026 Uiso 1 1 calc R . . . .
C26 C 0.3033(5) 0.6143(2) 0.2332(2) 0.0237(13) Uani 1 1 d . U . . .
H26 H 0.3700 0.6510 0.2373 0.028 Uiso 1 1 calc R . . . .
C27 C 0.0462(6) 0.5487(2) 0.1110(2) 0.0217(15) Uani 1 1 d . . . . .
C28 C 1.4270(7) 1.0062(2) 0.4182(2) 0.0220(17) Uani 1 1 d . . . . .
H28 H 1.4195 1.0370 0.4539 0.026 Uiso 1 1 calc R . . . .
C29 C 1.5367(7) 1.0135(2) 0.3871(3) 0.0281(17) Uani 1 1 d . . . . .
H29 H 1.6023 1.0484 0.4013 0.034 Uiso 1 1 calc R . . . .
C30 C 1.5496(6) 0.9699(3) 0.3355(2) 0.0322(15) Uani 1 1 d . . . . .
H30 H 1.6250 0.9731 0.3140 0.039 Uiso 1 1 calc R . . . .
C31 C 1.4495(7) 0.9204(2) 0.3150(3) 0.0279(19) Uani 1 1 d . . . . .
C32 C 1.4535(6) 0.8740(3) 0.2589(3) 0.0369(16) Uani 1 1 d . . . . .
H32 H 1.5269 0.8756 0.2358 0.044 Uiso 1 1 calc R . . . .
C33 C 1.3540(8) 0.8293(3) 0.2401(3) 0.040(2) Uani 1 1 d . . . . .
H33 H 1.3574 0.8004 0.2031 0.048 Uiso 1 1 calc R . . . .
C34 C 1.2431(7) 0.8238(3) 0.2739(3) 0.0303(18) Uani 1 1 d . . . . .
C35 C 1.1388(8) 0.7772(3) 0.2552(3) 0.0408(19) Uani 1 1 d . . . . .
H35 H 1.1386 0.7480 0.2181 0.049 Uiso 1 1 calc R . . . .
C36 C 1.0378(8) 0.7741(3) 0.2906(3) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.9657 0.7429 0.2781 0.058 Uiso 1 1 calc R . . . .
C37 C 1.0396(6) 0.8169(3) 0.3456(3) 0.0380(17) Uani 1 1 d . . . . .
H37 H 0.9693 0.8131 0.3706 0.046 Uiso 1 1 calc R . . . .
C38 C 1.3419(7) 0.9165(2) 0.3488(3) 0.0193(15) Uani 1 1 d . U . . .
C39 C 1.2370(6) 0.8668(2) 0.3288(2) 0.0229(15) Uani 1 1 d . U . . .
N1 N 1.3315(4) 0.95873(18) 0.40113(16) 0.0218(11) Uani 1 1 d . U . . .
N2 N 1.1375(5) 0.86268(19) 0.3637(2) 0.0248(13) Uani 1 1 d . U . . .
O1 O 0.7671(3) 0.95758(15) 0.49626(14) 0.0219(9) Uani 1 1 d . . . . .
O2 O 0.9339(4) 0.90630(15) 0.45425(15) 0.0201(10) Uani 1 1 d . U . . .
O3 O 0.8579(3) 0.19817(15) 0.51454(16) 0.0292(10) Uani 1 1 d . . . . .
O4 O 0.6760(3) 0.13847(14) 0.49007(14) 0.0239(9) Uani 1 1 d . . . . .
O5 O -0.0605(3) 0.51566(16) 0.10966(14) 0.0240(9) Uani 1 1 d . . . . .
O6 O 0.0977(4) 0.57224(14) 0.06447(16) 0.0267(10) Uani 1 1 d . . . . .
Yb1 Yb 1.14443(2) 0.93258(2) 0.46450(2) 0.01815(15) Uani 1 1 d . . . . .
C1A C 0.2895(6) 0.2531(3) 0.2771(3) 0.0484(18) Uani 1 1 d . . . . .
H1A H 0.3177 0.2522 0.2364 0.058 Uiso 1 1 calc R . . . .
C2A C 0.2678(8) 0.1162(3) 0.2684(4) 0.084(3) Uani 1 1 d . . . . .
H2AA H 0.2928 0.1257 0.2264 0.125 Uiso 1 1 calc GR . . . .
H2AB H 0.1833 0.0915 0.2657 0.125 Uiso 1 1 calc GR . . . .
H2AC H 0.3316 0.0831 0.2909 0.125 Uiso 1 1 calc GR . . . .
C3A C 0.2174(8) 0.1839(4) 0.3639(4) 0.074(2) Uani 1 1 d . . . . .
H3AA H 0.2634 0.1435 0.3879 0.111 Uiso 1 1 calc GR . . . .
H3AB H 0.1248 0.1735 0.3609 0.111 Uiso 1 1 calc GR . . . .
H3AC H 0.2347 0.2326 0.3849 0.111 Uiso 1 1 calc GR . . . .
N1A N 0.2613(5) 0.1869(2) 0.3013(3) 0.0517(16) Uani 1 1 d . . . . .
O1A O 0.2829(4) 0.3156(2) 0.30177(18) 0.0501(12) Uani 1 1 d . . . . .
O1B O 0.1188(10) 0.4666(6) 0.4752(4) 0.169(5) Uani 0.383(11) 1 d D U P A 1
C1B C 0.0327(7) 0.4835(4) 0.4358(3) 0.114(2) Uani 1 1 d DG U . . .
H1B H 0.0010 0.5340 0.4365 0.137 Uiso 0.383(11) 1 calc R . P A 1
H1BA H 0.0993 0.4674 0.4658 0.137 Uiso 0.617(11) 1 calc R . P A 2
C2B C 0.0201(11) 0.3586(4) 0.3864(5) 0.164(5) Uani 1 1 d DG U . . .
H2BA H 0.0520 0.3501 0.3456 0.247 Uiso 1 1 calc GR . . . .
H2BB H -0.0521 0.3243 0.3916 0.247 Uiso 1 1 calc GR . . . .
H2BC H 0.0894 0.3486 0.4192 0.247 Uiso 1 1 calc GR . . . .
C3B C -0.1252(7) 0.4622(5) 0.3457(3) 0.107(3) Uani 1 1 d DG U . . .
H3BA H -0.2040 0.4338 0.3515 0.160 Uiso 1 1 calc GR . . . .
H3BB H -0.1004 0.4538 0.3034 0.160 Uiso 1 1 calc GR . . . .
H3BC H -0.1405 0.5164 0.3518 0.160 Uiso 1 1 calc GR . . . .
N1B N -0.0226(6) 0.4367(3) 0.3907(2) 0.113(2) Uani 1 1 d G U . . .
O2B O -0.0156(15) 0.5555(6) 0.4342(8) 0.169(5) Uani 0.617(11) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(5) . ?
C1 C6 1.388(6) . ?
C1 C7 1.492(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(6) . ?
C3 C4 1.399(6) . ?
C3 C14 1.494(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.397(5) . ?
C5 C21 1.487(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(6) . ?
C7 C12 1.380(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(7) . ?
C10 C11 1.394(6) . ?
C10 C13 1.502(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C13 O1 1.268(6) . ?
C13 O2 1.242(6) . ?
C14 C15 1.396(7) . ?
C14 C19 1.393(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 C18 1.375(7) . ?
C17 C20 1.490(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(6) . ?
C19 H19 0.9500 . ?
C20 O3 1.246(6) . ?
C20 O4 1.281(5) . ?
C20 Yb1 2.729(4) 3_766 ?
C21 C22 1.389(7) . ?
C21 C26 1.403(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C24 C25 1.385(7) . ?
C24 C27 1.498(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(6) . ?
C26 H26 0.9500 . ?
C27 O5 1.254(6) . ?
C27 O6 1.249(6) . ?
C27 Yb1 3.195(5) 2_645 ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C28 N1 1.328(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(8) . ?
C31 C32 1.463(8) . ?
C31 C38 1.393(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.337(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.424(9) . ?
C34 C35 1.393(9) . ?
C34 C39 1.411(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.356(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.405(8) . ?
C37 H37 0.9500 . ?
C37 N2 1.332(7) . ?
C38 C39 1.437(8) . ?
C38 N1 1.364(7) . ?
C39 N2 1.337(7) . ?
N1 Yb1 2.522(4) . ?
N2 Yb1 2.491(4) . ?
O1 Yb1 2.276(3) 3_776 ?
O2 Yb1 2.236(4) . ?
O3 Yb1 2.351(3) 3_766 ?
O4 Yb1 2.390(3) 3_766 ?
O5 Yb1 2.284(3) 2_645 ?
O6 Yb1 2.251(4) 4_475 ?
Yb1 C20 2.729(4) 3_766 ?
Yb1 C27 3.195(5) 2_655 ?
Yb1 O1 2.276(3) 3_776 ?
Yb1 O3 2.351(3) 3_766 ?
Yb1 O4 2.390(3) 3_766 ?
Yb1 O5 2.284(3) 2_655 ?
Yb1 O6 2.251(4) 4_676 ?
Yb1 Yb1 4.2309(4) 3_776 ?
C1A H1A 0.9500 . ?
C1A N1A 1.322(7) . ?
C1A O1A 1.228(7) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A N1A 1.440(8) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A N1A 1.463(9) . ?
O1B C1B 1.2162 . ?
C1B H1B 0.9500 . ?
C1B H1BA 0.9500 . ?
C1B N1B 1.3622 . ?
C1B O2B 1.366(11) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2B N1B 1.4537 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C3B N1B 1.4505 . ?

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
C2 C1 C6 119.0(4) . . ?
C2 C1 C7 120.7(4) . . ?
C6 C1 C7 120.2(3) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C14 121.4(4) . . ?
C4 C3 C14 121.0(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C21 120.0(3) . . ?
C6 C5 C21 121.0(3) . . ?
C1 C6 C5 121.0(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 120.0(4) . . ?
C12 C7 C1 121.1(4) . . ?
C12 C7 C8 119.0(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 C13 121.0(4) . . ?
C11 C10 C13 119.7(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 121.0(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O1 C13 C10 117.9(6) . . ?
O2 C13 C10 117.3(4) . . ?
O2 C13 O1 124.8(4) . . ?
C15 C14 C3 120.3(4) . . ?
C19 C14 C3 122.0(4) . . ?
C19 C14 C15 117.7(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C20 118.6(4) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C20 122.7(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C17 C20 Yb1 178.3(3) . 3_766 ?
O3 C20 C17 119.4(4) . . ?
O3 C20 O4 120.4(4) . . ?
O3 C20 Yb1 59.3(2) . 3_766 ?
O4 C20 C17 120.2(4) . . ?
O4 C20 Yb1 61.1(2) . 3_766 ?
C22 C21 C5 122.0(4) . . ?
C22 C21 C26 118.1(4) . . ?
C26 C21 C5 119.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 C27 120.3(4) . . ?
C25 C24 C27 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C24 C27 Yb1 141.9(3) . 2_645 ?
O5 C27 C24 118.7(5) . . ?
O5 C27 Yb1 35.0(2) . 2_645 ?
O6 C27 C24 115.7(5) . . ?
O6 C27 O5 125.5(4) . . ?
O6 C27 Yb1 95.7(3) . 2_645 ?
C29 C28 H28 118.1 . . ?
N1 C28 H28 118.1 . . ?
N1 C28 C29 123.9(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(6) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 C32 122.3(7) . . ?
C38 C31 C30 118.5(5) . . ?
C38 C31 C32 119.2(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 122.8(5) . . ?
C35 C34 C39 117.8(7) . . ?
C39 C34 C33 119.4(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(6) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.2 . . ?
N2 C37 C36 121.7(7) . . ?
N2 C37 H37 119.2 . . ?
C31 C38 C39 120.1(5) . . ?
N1 C38 C31 122.1(5) . . ?
N1 C38 C39 117.7(7) . . ?
C34 C39 C38 119.2(7) . . ?
N2 C39 C34 122.5(5) . . ?
N2 C39 C38 118.3(5) . . ?
C28 N1 C38 117.4(6) . . ?
C28 N1 Yb1 124.3(4) . . ?
C38 N1 Yb1 118.0(4) . . ?
C37 N2 C39 118.8(4) . . ?
C37 N2 Yb1 121.1(4) . . ?
C39 N2 Yb1 120.0(3) . . ?
C13 O1 Yb1 127.9(4) . 3_776 ?
C13 O2 Yb1 155.9(3) . . ?
C20 O3 Yb1 93.6(2) . 3_766 ?
C20 O4 Yb1 90.9(3) . 3_766 ?
C27 O5 Yb1 126.7(3) . 2_645 ?
C27 O6 Yb1 154.1(3) . 4_475 ?
C20 Yb1 C27 161.37(11) 3_766 2_655 ?
C20 Yb1 Yb1 130.86(11) 3_766 3_776 ?
C27 Yb1 Yb1 52.60(10) 2_655 3_776 ?
N1 Yb1 C20 90.60(14) . 3_766 ?
N1 Yb1 C27 94.82(13) . 2_655 ?
N1 Yb1 Yb1 134.70(7) . 3_776 ?
N2 Yb1 C20 81.49(12) . 3_766 ?
N2 Yb1 C27 84.60(12) . 2_655 ?
N2 Yb1 N1 65.33(15) . . ?
N2 Yb1 Yb1 128.84(11) . 3_776 ?
O1 Yb1 C20 116.88(12) 3_776 3_766 ?
O1 Yb1 C27 81.76(10) 3_776 2_655 ?
O1 Yb1 N1 74.79(12) 3_776 . ?
O1 Yb1 N2 136.38(14) 3_776 . ?
O1 Yb1 O3 140.77(10) 3_776 3_766 ?
O1 Yb1 O4 91.00(10) 3_776 3_766 ?
O1 Yb1 O5 80.26(10) 3_776 2_655 ?
O1 Yb1 Yb1 70.46(9) 3_776 3_776 ?
O2 Yb1 C20 104.15(13) . 3_766 ?
O2 Yb1 C27 61.42(12) . 2_655 ?
O2 Yb1 N1 141.73(11) . . ?
O2 Yb1 N2 81.94(15) . . ?
O2 Yb1 O1 125.12(11) . 3_776 ?
O2 Yb1 O3 77.80(11) . 3_766 ?
O2 Yb1 O4 131.20(10) . 3_766 ?
O2 Yb1 O5 75.65(12) . 2_655 ?
O2 Yb1 O6 77.99(13) . 4_676 ?
O2 Yb1 Yb1 55.06(8) . 3_776 ?
O3 Yb1 C20 27.11(12) 3_766 3_766 ?
O3 Yb1 C27 135.22(11) 3_766 2_655 ?
O3 Yb1 N1 107.76(12) 3_766 . ?
O3 Yb1 N2 71.44(12) 3_766 . ?
O3 Yb1 O4 55.10(10) 3_766 3_766 ?
O3 Yb1 Yb1 117.53(9) 3_766 3_776 ?
O4 Yb1 C20 27.99(12) 3_766 3_766 ?
O4 Yb1 C27 166.86(13) 3_766 2_655 ?
O4 Yb1 N1 72.62(11) 3_766 . ?
O4 Yb1 N2 93.30(12) 3_766 . ?
O4 Yb1 Yb1 134.79(8) 3_766 3_776 ?
O5 Yb1 C20 155.59(12) 2_655 3_766 ?
O5 Yb1 C27 18.34(14) 2_655 2_655 ?
O5 Yb1 N1 76.76(12) 2_655 . ?
O5 Yb1 N2 74.28(11) 2_655 . ?
O5 Yb1 O3 138.94(10) 2_655 3_766 ?
O5 Yb1 O4 149.37(13) 2_655 3_766 ?
O5 Yb1 Yb1 69.58(9) 2_655 3_776 ?
O6 Yb1 C20 76.46(13) 4_676 3_766 ?
O6 Yb1 C27 109.43(13) 4_676 2_655 ?
O6 Yb1 N1 140.23(13) 4_676 . ?
O6 Yb1 N2 145.34(13) 4_676 . ?
O6 Yb1 O1 78.01(11) 4_676 3_776 ?
O6 Yb1 O3 76.84(11) 4_676 3_766 ?
O6 Yb1 O4 79.47(12) 4_676 3_766 ?
O6 Yb1 O5 126.22(12) 4_676 2_655 ?
O6 Yb1 Yb1 56.87(8) 4_676 3_776 ?
N1A C1A H1A 116.6 . . ?
O1A C1A H1A 116.6 . . ?
O1A C1A N1A 126.8(6) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
C1A N1A C2A 123.3(6) . . ?
C1A N1A C3A 119.7(5) . . ?
C2A N1A C3A 117.0(5) . . ?
O1B C1B H1B 117.0 . . ?
O1B C1B N1B 126.0 . . ?
N1B C1B H1B 117.0 . . ?
N1B C1B H1BA 122.8 . . ?
N1B C1B O2B 114.5(6) . . ?
O2B C1B H1BA 122.8 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N1B C3B H3BA 109.5 . . ?
N1B C3B H3BB 109.5 . . ?
N1B C3B H3BC 109.5 . . ?
C1B N1B C2B 120.5 . . ?
C1B N1B C3B 121.8 . . ?
C3B N1B C2B 117.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.717

# start Validation Reply Form
_vrf_PLAT029_SION-100            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.592 Note  
RESPONSE: Due to the rotation on a spindle, a limited portion of 
		  reciprocal space could be probed. 
;
_vrf_PLAT911_SION-100            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600       1899 Report
RESPONSE: Missing cusp of data due to rotation about one axis.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_SION-100-NH2
_database_code_depnum_ccdc_archive 'CCDC 1823644'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H24 N3 O6 Yb, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C45 H40 N5 O9 Yb'
_chemical_formula_weight         967.86
_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 0.0040 0.0020 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.2350 5.9500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.16010(10)
_cell_length_b                   17.58130(10)
_cell_length_c                   22.5318(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.2130(10)
_cell_angle_gamma                90
_cell_volume                     4001.17(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.6560
_cell_measurement_theta_min      1.4930
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.759
_diffrn_reflns_Laue_measured_fraction_max 0.759
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14648
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        25.643
_diffrn_reflns_theta_max         25.643
_diffrn_reflns_theta_min         1.495
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.759
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    1.00    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107678000
_diffrn_orient_matrix_UB_12      0.0233246000
_diffrn_orient_matrix_UB_13      -0.0264515000
_diffrn_orient_matrix_UB_21      0.0563660000
_diffrn_orient_matrix_UB_22      0.0231174000
_diffrn_orient_matrix_UB_23      0.0107040000
_diffrn_orient_matrix_UB_31      0.0426022000
_diffrn_orient_matrix_UB_32      -0.0246447000
_diffrn_orient_matrix_UB_33      -0.0149596000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72179
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5303
_reflns_number_total             5477
_reflns_odcompleteness_completeness 75.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.64
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.064
_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)+(0.0652P)²+13.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3A-N3
 0.86 with sigma of 0.02
 N3-H3B
 0.86 with sigma of 0.02
 H3A-N3 \\sim N3-H3B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O1D) = Uiso(O1B) = Uiso(O1C)
Uiso(C1D) = Uiso(C1B) = Uiso(C1C)
Uiso(N1C) = Uiso(N1D) = Uiso(N1B)
Uiso(C2B) = Uiso(C3B) = Uiso(C2D) = Uiso(C3D) = Uiso(C2C) = Uiso(C3C)
4. Others
 1*[Sof(O1B)+Sof(C1B)+Sof(H1B)+Sof(C2B)+Sof(H2BA)+Sof(H2BB)+Sof(H2BC)+Sof(C3B)+
 Sof(H3BA)+Sof(H3BB)+Sof(H3BC)+Sof(N1B)]+1*[Sof(O1C)+Sof(C1C)+Sof(H1C)+Sof(C2C)+
 Sof(H2CA)+Sof(H2CB)+Sof(H2CC)+Sof(C3C)+Sof(H3CA)+Sof(H3CB)+Sof(H3CC)+Sof(N1C)]+
 1*[Sof(O1D)+Sof(C1D)+Sof(H1D)+Sof(C2D)+Sof(H2DA)+Sof(H2DB)+Sof(H2DC)+Sof(C3D)+
 Sof(H3DA)+Sof(H3DB)+Sof(H3DC)+Sof(N1D)]=1 with esd of 0.001
 Sof(O1B)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C3B)=
 Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=Sof(N1B)=FVAR(1)
 Sof(O1C)=Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(H2CC)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=Sof(N1C)=FVAR(2)
 Sof(O1D)=Sof(C1D)=Sof(H1D)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(H2DC)=Sof(C3D)=
 Sof(H3DA)=Sof(H3DB)=Sof(H3DC)=Sof(N1D)=FVAR(3)
5.a Free rotating group:
 O1B(C1B,C2B,C3B,N1B), O1C(C1C,C2C,C3C,N1C), O1D(C1D,C2D,C3D,N1D), O1W(H1WA,
 H1WB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C32(H32), C35(H35), C36(H36), C37(H37), C1A(H1A),
 C1B(H1B), C1C(H1C), C1D(H1D)
5.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC), C2B(H2BA,H2BB,H2BC), C3B(H3BA,H3BB,
 H3BC), C2C(H2CA,H2CB,H2CC), C3C(H3CA,H3CB,H3CC), C2D(H2DA,H2DB,H2DC), C3D(H3DA,
 H3DB,H3DC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5266(5) 0.6268(3) 0.4066(2) 0.0211(11) Uani 1 1 d . . . . .
C2 C 0.5640(5) 0.5566(3) 0.4325(2) 0.0214(11) Uani 1 1 d . . . . .
H2 H 0.6307 0.5548 0.4654 0.026 Uiso 1 1 calc R . . . .
C3 C 0.5048(5) 0.4893(3) 0.4107(2) 0.0214(11) Uani 1 1 d . . . . .
C4 C 0.4046(5) 0.4926(3) 0.3630(2) 0.0228(11) Uani 1 1 d . . . . .
H4 H 0.3633 0.4471 0.3479 0.027 Uiso 1 1 calc R . . . .
C5 C 0.3648(5) 0.5624(2) 0.3376(2) 0.0206(11) Uani 1 1 d . . . . .
C6 C 0.4270(5) 0.6289(3) 0.3592(2) 0.0223(11) Uani 1 1 d . . . . .
H6 H 0.4011 0.6763 0.3414 0.027 Uiso 1 1 calc R . . . .
C7 C 0.5991(5) 0.6976(3) 0.4265(2) 0.0209(10) Uani 1 1 d . . . . .
C8 C 0.5364(5) 0.7684(3) 0.4218(2) 0.0210(10) Uani 1 1 d . . . . .
H8 H 0.4456 0.7711 0.4066 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6038(5) 0.8342(3) 0.4388(2) 0.0224(11) Uani 1 1 d . . . . .
H9 H 0.5582 0.8815 0.4368 0.027 Uiso 1 1 calc R . . . .
C10 C 0.7389(5) 0.8318(3) 0.4588(2) 0.0198(10) Uani 1 1 d . . . . .
C11 C 0.8016(5) 0.7613(3) 0.4647(2) 0.0233(11) Uani 1 1 d . . . . .
H11 H 0.8929 0.7585 0.4791 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7315(5) 0.6955(3) 0.4495(2) 0.0238(11) Uani 1 1 d . . . . .
H12 H 0.7748 0.6477 0.4550 0.029 Uiso 1 1 calc R . . . .
C13 C 0.8140(5) 0.9032(3) 0.4735(2) 0.0196(11) Uani 1 1 d . . . . .
C14 C 0.5567(5) 0.4138(3) 0.4331(2) 0.0227(11) Uani 1 1 d . . . . .
C15 C 0.6885(5) 0.4078(3) 0.4579(2) 0.0266(11) Uani 1 1 d . . . . .
H15 H 0.7422 0.4521 0.4624 0.032 Uiso 1 1 calc R . . . .
C16 C 0.7411(5) 0.3386(3) 0.4758(2) 0.0257(11) Uani 1 1 d . . . . .
H16 H 0.8307 0.3356 0.4928 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6652(5) 0.2727(3) 0.4693(2) 0.0227(11) Uani 1 1 d . . . . .
C18 C 0.5337(5) 0.2782(3) 0.4456(2) 0.0243(11) Uani 1 1 d . . . . .
H18 H 0.4803 0.2338 0.4414 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4794(5) 0.3483(3) 0.4281(2) 0.0231(11) Uani 1 1 d . . . . .
H19 H 0.3889 0.3515 0.4125 0.028 Uiso 1 1 calc R . . . .
C20 C 0.7281(5) 0.1993(3) 0.4892(2) 0.0223(11) Uani 1 1 d . . . . .
C21 C 0.2704(5) 0.5639(2) 0.2818(2) 0.0219(12) Uani 1 1 d . . . . .
C22 C 0.1760(5) 0.5064(3) 0.2693(2) 0.0263(11) Uani 1 1 d . . . . .
H22 H 0.1637 0.4692 0.2988 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1007(5) 0.5034(3) 0.2145(2) 0.0253(11) Uani 1 1 d . . . . .
H23 H 0.0353 0.4650 0.2071 0.030 Uiso 1 1 calc R . . . .
C24 C 0.1195(5) 0.5559(3) 0.1700(2) 0.0198(10) Uani 1 1 d . . . . .
C25 C 0.2109(5) 0.6142(3) 0.1830(2) 0.0220(11) Uani 1 1 d . . . . .
H25 H 0.2233 0.6512 0.1534 0.026 Uiso 1 1 calc R . . . .
C26 C 0.2836(5) 0.6189(3) 0.2383(2) 0.0217(11) Uani 1 1 d . . . . .
H26 H 0.3433 0.6600 0.2467 0.026 Uiso 1 1 calc R . . . .
C27 C 0.0542(5) 0.5469(3) 0.1077(2) 0.0214(11) Uani 1 1 d . . . . .
C28 C 1.4271(5) 1.0109(3) 0.4174(2) 0.0219(11) Uani 1 1 d . . . . .
H28 H 1.4277 1.0389 0.4535 0.026 Uiso 1 1 calc R . . . .
C29 C 1.5284(5) 1.0233(3) 0.3819(2) 0.0285(12) Uani 1 1 d . . . . .
H29 H 1.5973 1.0582 0.3941 0.034 Uiso 1 1 calc R . . . .
C30 C 1.5282(6) 0.9849(3) 0.3293(3) 0.0329(13) Uani 1 1 d . . . . .
H30 H 1.5976 0.9925 0.3049 0.040 Uiso 1 1 calc R . . . .
C31 C 1.4240(6) 0.9338(3) 0.3115(3) 0.0310(14) Uani 1 1 d . . . . .
C32 C 1.4134(6) 0.8943(3) 0.2558(3) 0.0387(14) Uani 1 1 d . . . . .
H32 H 1.4799 0.9019 0.2298 0.046 Uiso 1 1 calc R . . . .
C33 C 1.3116(6) 0.8463(3) 0.2385(3) 0.0330(13) Uani 1 1 d . . . . .
C34 C 1.2121(5) 0.8335(3) 0.2787(2) 0.0266(12) Uani 1 1 d . . . . .
C35 C 1.1043(6) 0.7834(3) 0.2654(3) 0.0323(13) Uani 1 1 d . . . . .
H35 H 1.0934 0.7571 0.2283 0.039 Uiso 1 1 calc R . . . .
C36 C 1.0163(6) 0.7730(3) 0.3059(3) 0.0336(13) Uani 1 1 d . . . . .
H36 H 0.9426 0.7401 0.2971 0.040 Uiso 1 1 calc R . . . .
C37 C 1.0347(5) 0.8107(3) 0.3602(3) 0.0303(12) Uani 1 1 d . . . . .
H37 H 0.9738 0.8015 0.3885 0.036 Uiso 1 1 calc R . . . .
C38 C 1.3278(5) 0.9237(2) 0.3508(2) 0.0214(11) Uani 1 1 d . . . . .
C39 C 1.2222(5) 0.8707(3) 0.3342(2) 0.0220(11) Uani 1 1 d . . . . .
N1 N 1.3292(4) 0.9616(2) 0.40335(18) 0.0207(9) Uani 1 1 d . . . . .
N2 N 1.1335(4) 0.8592(2) 0.37452(18) 0.0224(9) Uani 1 1 d . . . . .
N3 N 1.3032(6) 0.8065(3) 0.1849(2) 0.0409(12) Uani 1 1 d D . . . .
H3A H 1.227(3) 0.796(4) 0.166(3) 0.041(18) Uiso 1 1 d D . . . .
H3B H 1.364(5) 0.822(4) 0.164(3) 0.05(2) Uiso 1 1 d D . . . .
O1 O 0.7537(3) 0.95918(19) 0.49260(15) 0.0228(8) Uani 1 1 d . . . . .
O2 O 0.9342(3) 0.90405(18) 0.46495(15) 0.0236(8) Uani 1 1 d . . . . .
O3 O 0.8516(3) 0.19864(18) 0.50476(17) 0.0256(8) Uani 1 1 d . . . . .
O4 O 0.6601(3) 0.13929(18) 0.49184(16) 0.0235(8) Uani 1 1 d . . . . .
O5 O -0.0572(3) 0.51379(18) 0.10076(15) 0.0235(8) Uani 1 1 d . . . . .
O6 O 0.1169(4) 0.57158(17) 0.06707(17) 0.0246(8) Uani 1 1 d . . . . .
Yb1 Yb 1.15030(2) 0.93195(2) 0.46981(2) 0.01798(11) Uani 1 1 d . . . . .
C1A C 1.0520(11) 0.4405(6) 0.4306(5) 0.084(3) Uiso 1 1 d . . . . .
H1A H 1.0278 0.3894 0.4211 0.101 Uiso 1 1 calc R . . . .
C2A C 1.0401(10) 0.5794(5) 0.3982(4) 0.076(3) Uiso 1 1 d . . . . .
H2AA H 0.9838 0.6074 0.4234 0.113 Uiso 1 1 calc GR . . . .
H2AB H 1.0329 0.6023 0.3584 0.113 Uiso 1 1 calc GR . . . .
H2AC H 1.1323 0.5816 0.4161 0.113 Uiso 1 1 calc GR . . . .
C3A C 0.8877(10) 0.4814(6) 0.3515(4) 0.082(3) Uiso 1 1 d . . . . .
H3AA H 0.8062 0.5025 0.3644 0.124 Uiso 1 1 calc GR . . . .
H3AB H 0.8808 0.4259 0.3492 0.124 Uiso 1 1 calc GR . . . .
H3AC H 0.9008 0.5019 0.3121 0.124 Uiso 1 1 calc GR . . . .
N1A N 0.9980(6) 0.5020(4) 0.3936(3) 0.0597(16) Uiso 1 1 d . . . . .
O1A O 1.1291(8) 0.4550(5) 0.4740(3) 0.108(2) Uiso 1 1 d . . . . .
O1B O 0.656(3) 0.7052(16) 0.2774(11) 0.204(10) Uiso 0.248(7) 1 d . . P A 1
C1B C 0.719(2) 0.6983(10) 0.2346(10) 0.067(4) Uiso 0.248(7) 1 d G . P A 1
H1B H 0.7538 0.6494 0.2278 0.081 Uiso 0.248(7) 1 calc R . P A 1
C2B C 0.693(2) 0.8309(9) 0.2026(10) 0.0460(19) Uiso 0.248(7) 1 d G . P A 1
H2BA H 0.5989 0.8284 0.2088 0.069 Uiso 0.248(7) 1 calc GR . P A 1
H2BB H 0.7029 0.8606 0.1666 0.069 Uiso 0.248(7) 1 calc GR . P A 1
H2BC H 0.7428 0.8552 0.2371 0.069 Uiso 0.248(7) 1 calc GR . P A 1
C3B C 0.819(2) 0.7404(13) 0.1456(9) 0.0460(19) Uiso 0.248(7) 1 d G . P A 1
H3BA H 0.9068 0.7213 0.1606 0.069 Uiso 0.248(7) 1 calc GR . P A 1
H3BB H 0.8279 0.7879 0.1236 0.069 Uiso 0.248(7) 1 calc GR . P A 1
H3BC H 0.7731 0.7025 0.1189 0.069 Uiso 0.248(7) 1 calc GR . P A 1
N1B N 0.7429(14) 0.7544(8) 0.1954(6) 0.040(2) Uiso 0.248(7) 1 d G . P A 1
O1C O 0.8152(18) 0.7466(9) 0.1454(7) 0.204(10) Uiso 0.453(7) 1 d . . P B 2
C1C C 0.7930(12) 0.6890(7) 0.1726(5) 0.067(4) Uiso 0.453(7) 1 d G . P B 2
H1C H 0.8336 0.6434 0.1610 0.081 Uiso 0.453(7) 1 calc R . P B 2
C2C C 0.6952(13) 0.6122(5) 0.2477(5) 0.0460(19) Uiso 0.453(7) 1 d G . P B 2
H2CA H 0.7448 0.5720 0.2299 0.069 Uiso 0.453(7) 1 calc GR . P B 2
H2CB H 0.6007 0.5996 0.2430 0.069 Uiso 0.453(7) 1 calc GR . P B 2
H2CC H 0.7264 0.6168 0.2903 0.069 Uiso 0.453(7) 1 calc GR . P B 2
C3C C 0.6496(12) 0.7509(5) 0.2385(5) 0.0460(19) Uiso 0.453(7) 1 d G . P B 2
H3CA H 0.6757 0.7956 0.2166 0.069 Uiso 0.453(7) 1 calc GR . P B 2
H3CB H 0.6753 0.7580 0.2813 0.069 Uiso 0.453(7) 1 calc GR . P B 2
H3CC H 0.5534 0.7441 0.2313 0.069 Uiso 0.453(7) 1 calc GR . P B 2
N1C N 0.7153(8) 0.6838(4) 0.2180(3) 0.040(2) Uiso 0.453(7) 1 d G . P B 2
O1D O 0.635(3) 0.6312(13) 0.2697(10) 0.204(10) Uiso 0.299(7) 1 d . . P C 3
C1D C 0.6592(18) 0.6913(11) 0.2464(8) 0.067(4) Uiso 0.299(7) 1 d G . P C 3
H1D H 0.6165 0.7354 0.2595 0.081 Uiso 0.299(7) 1 calc R . P C 3
C2D C 0.764(2) 0.7756(7) 0.1783(9) 0.0460(19) Uiso 0.299(7) 1 d G . P C 3
H2DA H 0.7364 0.7750 0.1353 0.069 Uiso 0.299(7) 1 calc GR . P C 3
H2DB H 0.8586 0.7883 0.1853 0.069 Uiso 0.299(7) 1 calc GR . P C 3
H2DC H 0.7128 0.8139 0.1975 0.069 Uiso 0.299(7) 1 calc GR . P C 3
C3D C 0.8112(18) 0.6369(8) 0.1808(8) 0.0460(19) Uiso 0.299(7) 1 d G . P C 3
H3DA H 0.9070 0.6444 0.1894 0.069 Uiso 0.299(7) 1 calc GR . P C 3
H3DB H 0.7881 0.6327 0.1376 0.069 Uiso 0.299(7) 1 calc GR . P C 3
H3DC H 0.7853 0.5902 0.2002 0.069 Uiso 0.299(7) 1 calc GR . P C 3
N1D N 0.7420(12) 0.7013(7) 0.2033(5) 0.040(2) Uiso 0.299(7) 1 d G . P C 3
O1W O 0.9516(5) 0.2592(3) 0.3917(2) 0.0534(12) Uiso 1 1 d . . . . .
H1WA H 0.9510 0.2653 0.4291 0.080 Uiso 1 1 d G . . . .
H1WB H 0.9989 0.2956 0.3811 0.080 Uiso 1 1 d G . . . .


_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
C1 C2 1.400(7) . ?
C1 C6 1.390(6) . ?
C1 C7 1.490(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(7) . ?
C3 C4 1.399(6) . ?
C3 C14 1.496(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(7) . ?
C5 C6 1.391(6) . ?
C5 C21 1.497(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(7) . ?
C7 C12 1.388(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(7) . ?
C10 C11 1.394(7) . ?
C10 C13 1.486(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C13 O1 1.260(6) . ?
C13 O2 1.257(6) . ?
C13 Yb1 3.173(5) 3_776 ?
C14 C15 1.398(7) . ?
C14 C19 1.391(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(7) . ?
C17 C18 1.387(7) . ?
C17 C20 1.488(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(7) . ?
C19 H19 0.9500 . ?
C20 O3 1.266(6) . ?
C20 O4 1.266(6) . ?
C20 Yb1 2.730(5) 3_766 ?
C21 C22 1.400(7) . ?
C21 C26 1.394(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(7) . ?
C24 C25 1.392(7) . ?
C24 C27 1.495(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9500 . ?
C27 O5 1.268(6) . ?
C27 O6 1.248(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(8) . ?
C28 N1 1.331(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.414(8) . ?
C31 C32 1.428(8) . ?
C31 C38 1.400(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(8) . ?
C33 C34 1.445(8) . ?
C33 N3 1.391(7) . ?
C34 C35 1.412(7) . ?
C34 C39 1.405(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.357(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(8) . ?
C37 H37 0.9500 . ?
C37 N2 1.330(6) . ?
C38 C39 1.439(7) . ?
C38 N1 1.358(7) . ?
C39 N2 1.363(7) . ?
N1 Yb1 2.531(4) . ?
N2 Yb1 2.489(4) . ?
N3 H3A 0.857(16) . ?
N3 H3B 0.858(17) . ?
O1 Yb1 2.270(3) 3_776 ?
O2 Yb1 2.241(3) . ?
O3 Yb1 2.367(3) 3_766 ?
O4 Yb1 2.380(3) 3_766 ?
O5 Yb1 2.273(3) 2_645 ?
O6 Yb1 2.254(4) 4_475 ?
Yb1 C13 3.173(5) 3_776 ?
Yb1 C20 2.730(5) 3_766 ?
Yb1 O1 2.270(3) 3_776 ?
Yb1 O3 2.367(3) 3_766 ?
Yb1 O4 2.380(3) 3_766 ?
Yb1 O5 2.273(3) 2_655 ?
Yb1 O6 2.254(4) 4_676 ?
Yb1 Yb1 4.2193(4) 3_776 ?
C1A H1A 0.9500 . ?
C1A N1A 1.438(11) . ?
C1A O1A 1.213(11) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A N1A 1.426(10) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A N1A 1.434(10) . ?
O1B C1B 1.2164 . ?
C1B H1B 0.9500 . ?
C1B N1B 1.3629 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2B N1B 1.4530 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C3B N1B 1.4504 . ?
O1C C1C 1.2167 . ?
C1C H1C 0.9500 . ?
C1C N1C 1.3627 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2C N1C 1.4503 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C3C N1C 1.4536 . ?
O1D C1D 1.2164 . ?
C1D H1D 0.9500 . ?
C1D N1D 1.3620 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C2D N1D 1.4500 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C3D N1D 1.4536 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8494 . ?

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
C2 C1 C7 120.6(4) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 C7 120.2(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C14 120.8(4) . . ?
C4 C3 C14 119.9(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C21 119.4(4) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 C21 120.4(4) . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 121.0(4) . . ?
C12 C7 C1 121.1(4) . . ?
C12 C7 C8 117.9(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C13 120.6(4) . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 C13 120.7(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C10 C13 Yb1 153.4(3) . 3_776 ?
O1 C13 C10 118.6(4) . . ?
O1 C13 Yb1 35.6(2) . 3_776 ?
O2 C13 C10 117.4(4) . . ?
O2 C13 O1 124.0(4) . . ?
O2 C13 Yb1 88.8(3) . 3_776 ?
C15 C14 C3 119.3(5) . . ?
C19 C14 C3 122.1(4) . . ?
C19 C14 C15 118.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C20 118.4(4) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 C20 122.8(5) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C17 C20 Yb1 177.3(3) . 3_766 ?
O3 C20 C17 118.2(4) . . ?
O3 C20 O4 120.6(4) . . ?
O3 C20 Yb1 60.0(2) . 3_766 ?
O4 C20 C17 121.2(4) . . ?
O4 C20 Yb1 60.6(2) . 3_766 ?
C22 C21 C5 121.2(4) . . ?
C26 C21 C5 120.1(4) . . ?
C26 C21 C22 118.4(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 118.5(4) . . ?
C23 C24 C27 121.7(4) . . ?
C25 C24 C27 119.5(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
O5 C27 C24 117.6(5) . . ?
O6 C27 C24 116.3(4) . . ?
O6 C27 O5 126.1(4) . . ?
C29 C28 H28 118.4 . . ?
N1 C28 H28 118.4 . . ?
N1 C28 C29 123.1(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 122.8(6) . . ?
C38 C31 C30 117.0(5) . . ?
C38 C31 C32 120.2(5) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(6) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C34 118.7(5) . . ?
C32 C33 N3 122.3(6) . . ?
N3 C33 C34 118.9(5) . . ?
C35 C34 C33 122.9(5) . . ?
C39 C34 C33 119.7(5) . . ?
C39 C34 C35 117.3(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 118.4 . . ?
N2 C37 C36 123.2(5) . . ?
N2 C37 H37 118.4 . . ?
C31 C38 C39 118.0(5) . . ?
N1 C38 C31 123.2(5) . . ?
N1 C38 C39 118.8(5) . . ?
C34 C39 C38 120.9(5) . . ?
N2 C39 C34 122.3(4) . . ?
N2 C39 C38 116.8(4) . . ?
C28 N1 C38 117.7(4) . . ?
C28 N1 Yb1 124.0(3) . . ?
C38 N1 Yb1 118.3(3) . . ?
C37 N2 C39 118.0(4) . . ?
C37 N2 Yb1 121.3(4) . . ?
C39 N2 Yb1 120.7(3) . . ?
C33 N3 H3A 120(4) . . ?
C33 N3 H3B 109(5) . . ?
H3A N3 H3B 118(6) . . ?
C13 O1 Yb1 125.5(3) . 3_776 ?
C13 O2 Yb1 163.4(3) . . ?
C20 O3 Yb1 92.4(3) . 3_766 ?
C20 O4 Yb1 91.8(3) . 3_766 ?
C27 O5 Yb1 132.5(3) . 2_645 ?
C27 O6 Yb1 147.8(3) . 4_475 ?
C13 Yb1 Yb1 53.65(9) 3_776 3_776 ?
C20 Yb1 C13 127.45(13) 3_766 3_776 ?
C20 Yb1 Yb1 133.40(11) 3_766 3_776 ?
N1 Yb1 C13 89.53(13) . 3_776 ?
N1 Yb1 C20 92.66(14) . 3_766 ?
N1 Yb1 Yb1 131.69(8) . 3_776 ?
N2 Yb1 C13 144.18(13) . 3_776 ?
N2 Yb1 C20 81.01(13) . 3_766 ?
N2 Yb1 N1 65.30(13) . . ?
N2 Yb1 Yb1 125.80(9) . 3_776 ?
O1 Yb1 C13 18.85(13) 3_776 3_776 ?
O1 Yb1 C20 115.21(13) 3_776 3_766 ?
O1 Yb1 N1 74.93(13) 3_776 . ?
O1 Yb1 N2 137.87(13) 3_776 . ?
O1 Yb1 O3 137.90(11) 3_776 3_766 ?
O1 Yb1 O4 90.58(11) 3_776 3_766 ?
O1 Yb1 O5 81.77(11) 3_776 2_655 ?
O1 Yb1 Yb1 72.44(9) 3_776 3_776 ?
O2 Yb1 C13 106.77(12) . 3_776 ?
O2 Yb1 C20 103.69(14) . 3_766 ?
O2 Yb1 N1 141.14(12) . . ?
O2 Yb1 N2 82.53(13) . . ?
O2 Yb1 O1 125.59(12) . 3_776 ?
O2 Yb1 O3 76.46(11) . 3_766 ?
O2 Yb1 O4 130.74(11) . 3_766 ?
O2 Yb1 O5 76.88(12) . 2_655 ?
O2 Yb1 O6 77.98(13) . 4_676 ?
O2 Yb1 Yb1 53.15(9) . 3_776 ?
O3 Yb1 C13 142.40(12) 3_766 3_776 ?
O3 Yb1 C20 27.59(13) 3_766 3_766 ?
O3 Yb1 N1 111.61(12) 3_766 . ?
O3 Yb1 N2 73.08(13) 3_766 . ?
O3 Yb1 O4 55.19(11) 3_766 3_766 ?
O3 Yb1 Yb1 116.54(9) 3_766 3_776 ?
O4 Yb1 C13 106.37(11) 3_766 3_776 ?
O4 Yb1 C20 27.60(13) 3_766 3_766 ?
O4 Yb1 N1 73.65(12) 3_766 . ?
O4 Yb1 N2 91.16(12) 3_766 . ?
O4 Yb1 Yb1 140.08(9) 3_766 3_776 ?
O5 Yb1 C13 73.99(11) 2_655 3_776 ?
O5 Yb1 C20 155.52(13) 2_655 3_766 ?
O5 Yb1 N1 74.15(12) 2_655 . ?
O5 Yb1 N2 74.76(12) 2_655 . ?
O5 Yb1 O3 140.32(11) 2_655 3_766 ?
O5 Yb1 O4 147.80(12) 2_655 3_766 ?
O5 Yb1 Yb1 66.78(9) 2_655 3_776 ?
O6 Yb1 C13 69.91(12) 4_676 3_776 ?
O6 Yb1 C20 76.02(13) 4_676 3_766 ?
O6 Yb1 N1 140.71(13) 4_676 . ?
O6 Yb1 N2 145.18(13) 4_676 . ?
O6 Yb1 O1 76.37(12) 4_676 3_776 ?
O6 Yb1 O3 74.45(12) 4_676 3_766 ?
O6 Yb1 O4 80.42(12) 4_676 3_766 ?
O6 Yb1 O5 127.04(12) 4_676 2_655 ?
O6 Yb1 Yb1 60.78(8) 4_676 3_776 ?
N1A C1A H1A 120.6 . . ?
O1A C1A H1A 120.6 . . ?
O1A C1A N1A 118.8(10) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
C2A N1A C1A 125.6(8) . . ?
C2A N1A C3A 119.7(7) . . ?
C3A N1A C1A 114.5(7) . . ?
O1B C1B H1B 117.0 . . ?
O1B C1B N1B 126.0 . . ?
N1B C1B H1B 117.0 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N1B C3B H3BA 109.5 . . ?
N1B C3B H3BB 109.5 . . ?
N1B C3B H3BC 109.5 . . ?
C1B N1B C2B 120.5 . . ?
C1B N1B C3B 121.8 . . ?
C3B N1B C2B 117.7 . . ?
O1C C1C H1C 117.0 . . ?
O1C C1C N1C 125.9 . . ?
N1C C1C H1C 117.0 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
N1C C2C H2CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
N1C C3C H3CA 109.5 . . ?
N1C C3C H3CB 109.5 . . ?
N1C C3C H3CC 109.5 . . ?
C1C N1C C2C 121.8 . . ?
C1C N1C C3C 120.5 . . ?
C2C N1C C3C 117.7 . . ?
O1D C1D H1D 117.0 . . ?
O1D C1D N1D 126.0 . . ?
N1D C1D H1D 117.0 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
C1D N1D C2D 121.8 . . ?
C1D N1D C3D 120.5 . . ?
C2D N1D C3D 117.7 . . ?
H1WA O1W H1WB 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.862

# start Validation Reply Form
_vrf_PLAT029_SION-100-NH2        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.759 Note  
RESPONSE: Due to the rotation on a spindle, a limited portion of 
		  reciprocal space could be probed. 
;
_vrf_PLAT413_SION-100-NH2        
;
PROBLEM: Short Inter XH3 .. XHn     H4     ..  H2BB    ..       1.68 Ang.  
RESPONSE: One of these hydrogen atoms belongs to a heavily disordered 
		  N,N-dimethylformamide molecule. 
;
_vrf_PLAT415_SION-100-NH2        
;
PROBLEM: Short Inter D-H..H-X       H1A    ..  H1WB    ..       1.89 Ang.  
RESPONSE: One of these hydrogen atoms belongs to a non-coordinated guest
		  water molecule. 
;
_vrf_PLAT911_SION-100-NH2        
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600       1712 Report
RESPONSE: Missing cusp of data due to rotation about one axis.
;
# end Validation Reply Form
