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

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

data_kma311
_database_code_depnum_ccdc_archive 'CCDC 1891846'
loop_
_audit_author_name
_audit_author_address
'Nathan D. Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 N8 Nd O2, C F3 O3 S, 0.5(C4 O1)'
_chemical_formula_sum            'C47 H46 F3 N8 Nd O5.50 S'
_chemical_formula_weight         1044.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H52F3N8NdO5S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   37.8547(6)
_cell_length_b                   9.37739(14)
_cell_length_c                   26.6795(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.8320(15)
_cell_angle_gamma                90
_cell_volume                     9382.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16266
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0540
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    9.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -17 0.0197
-1 0 17 0.0545
-2 5 9 0.0683
-24 0 0 0.0091
24 0 0 0.0011
-9 -5 9 0.0740

_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0019 -1.0032 -17.0029 -0.9092 -0.0874 -0.4071
-1.0030 0.0037 17.0029 0.9509 0.0833 0.2484
-1.9962 5.0005 9.0020 0.2941 0.0039 0.9267
-24.0030 0.0095 0.0055 -0.0165 -0.9857 0.0219
24.0030 -0.0095 -0.0055 0.0165 0.9857 -0.0219
-9.0082 -4.9926 9.0034 0.7059 -0.3240 -0.6547

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35768
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.724
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    8.00    --  -37.09 -57.00 150.00   84
  2  ω   -104.00 -20.00   1.00    8.00    --  -37.09 -57.00  60.00   84
  3  ω    -30.00  64.00   1.00    8.00    --   37.09 -77.00-150.00   94
  4  ω    -30.00  54.00   1.00    8.00    --   37.09 -57.00  90.00   84
  5  ω    -30.00  54.00   1.00    8.00    --   37.09 -57.00-150.00   84
  6  ω      8.00 108.00   1.00    8.00    --   37.09  19.00-150.00  100
  7  ω     20.00 104.00   1.00    8.00    --   37.09  57.00   0.00   84
  8  ω     43.00 139.00   1.00   24.00    --  111.00 -80.00 -72.37   96
  9  ω     43.00 138.00   1.00   24.00    --  111.00 -77.00   0.00   95
 10  ω     41.00 132.00   1.00   24.00    --  111.00 -30.00  30.00   91
 11  ω     41.00 132.00   1.00   24.00    --  111.00 -30.00 -30.00   91
 12  ω     93.00 178.00   1.00   24.00    --  111.00  61.00 -60.00   85
 13  ω     90.00 178.00   1.00   24.00    --  111.00  30.00 -90.00   88
 14  ω     41.00 132.00   1.00   24.00    --  111.00 -30.00-120.00   91
 15  ω     43.00 139.00   1.00   24.00    --  111.00 -80.00 138.48   96
 16  ω    -64.00  30.00   1.00    8.00    --  -37.09  77.00  30.00   94
 17  ω    -64.00 -16.00   1.00    8.00    --  -37.09  77.00 120.00   48
 18  ω   -105.00 -10.00   1.00    8.00    --  -37.09 -77.00 -30.00   95
 19  ω   -105.00 -10.00   1.00    8.00    --  -37.09 -77.00-120.00   95
 20  ω   -105.00 -10.00   1.00    8.00    --  -37.09 -77.00  30.00   95
 21  ω    -30.00  54.00   1.00    8.00    --   37.09 -57.00 -90.00   84
 22  ω     20.00 104.00   1.00    8.00    --   37.09  57.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006855000
_diffrn_orient_matrix_UB_12      -0.0416752000
_diffrn_orient_matrix_UB_13      0.0559754000
_diffrn_orient_matrix_UB_21      0.0410702000
_diffrn_orient_matrix_UB_22      0.0039935000
_diffrn_orient_matrix_UB_23      0.0073219000
_diffrn_orient_matrix_UB_31      -0.0008480000
_diffrn_orient_matrix_UB_32      0.1588501000
_diffrn_orient_matrix_UB_33      0.0145224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7734
_reflns_number_total             9266
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.359
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9266
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.026
_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)+(0.0702P)²+11.3988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          
'A disordered diethyl ether was modeled using a fragment based approach as described in Guzei, I. A. (2014). J. Appl. Crystallogr. 47, 806-809. Two non-crystallographically related sites were refined.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O6 \\sim O6B \\sim C46 \\sim C46B \\sim C47 \\sim C47B \\sim C48 \\sim C48B
\\sim C49 \\sim C49B: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
3. Others
 1*[Sof(O6B)+Sof(C46B)+Sof(C47B)+Sof(C48B)+Sof(C49B)]+1*[Sof(O6)+Sof(C46)+
 Sof(C47)+Sof(C48)+Sof(C49)]=0.5 with esd of 0.0001
 Sof(O6B)=Sof(C46B)=Sof(C47B)=Sof(C48B)=Sof(C49B)=FVAR(1)
 Sof(O6)=Sof(C46)=Sof(C47)=Sof(C48)=Sof(C49)=FVAR(2)
4.a Free rotating group:
 O6(C46,C47,C48,C49), O6B(C46B,C47B,C48B,C49B)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C36(H36), C37(H37),
 C39(H39), C40(H40)
4.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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
Nd1 Nd 0.36891(2) 0.41689(2) 0.65864(2) 0.01729(8) Uani 1 1 d . . . . .
O1 O 0.38828(7) 0.5141(3) 0.58620(11) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.39608(7) 0.3259(3) 0.73279(11) 0.0230(6) Uani 1 1 d . . . . .
N1 N 0.33058(10) 0.5410(4) 0.72600(16) 0.0276(8) Uani 1 1 d . . . . .
N2 N 0.32186(10) 0.6149(4) 0.62046(16) 0.0293(9) Uani 1 1 d . . . . .
N3 N 0.38708(9) 0.6824(4) 0.68536(14) 0.0239(8) Uani 1 1 d . . . . .
N4 N 0.31934(9) 0.2306(4) 0.68150(13) 0.0219(7) Uani 1 1 d . . . . .
N5 N 0.32152(10) 0.3131(4) 0.58057(13) 0.0233(8) Uani 1 1 d . . . . .
N6 N 0.38888(10) 0.1996(4) 0.60847(15) 0.0265(8) Uani 1 1 d . . . . .
N7 N 0.43637(9) 0.4409(4) 0.66099(14) 0.0200(7) Uani 1 1 d . . . . .
N8 N 0.44857(9) 0.5035(4) 0.61809(14) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.31502(12) 0.2082(5) 0.73028(17) 0.0252(9) Uani 1 1 d . . . . .
H1 H 0.332556 0.241632 0.755338 0.030 Uiso 1 1 calc R . . . .
C2 C 0.28610(12) 0.1386(5) 0.74500(18) 0.0272(10) Uani 1 1 d . . . . .
H2 H 0.284784 0.121467 0.779031 0.033 Uiso 1 1 calc R . . . .
C3 C 0.25916(12) 0.0950(5) 0.70827(19) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.238685 0.052630 0.717119 0.035 Uiso 1 1 calc R . . . .
C4 C 0.26307(12) 0.1154(5) 0.65787(19) 0.0279(10) Uani 1 1 d . . . . .
H4 H 0.245343 0.086118 0.632359 0.034 Uiso 1 1 calc R . . . .
C5 C 0.29369(11) 0.1799(5) 0.64610(17) 0.0231(9) Uani 1 1 d . . . . .
C6 C 0.30189(12) 0.1850(5) 0.59278(17) 0.0291(10) Uani 1 1 d . . . . .
H6A H 0.315804 0.101484 0.586719 0.035 Uiso 1 1 calc R . . . .
H6B H 0.279656 0.180243 0.569976 0.035 Uiso 1 1 calc R . . . .
C7 C 0.34335(13) 0.2771(5) 0.54044(17) 0.0293(10) Uani 1 1 d . . . . .
H7A H 0.352778 0.363983 0.527608 0.035 Uiso 1 1 calc R . . . .
H7B H 0.328508 0.230728 0.512664 0.035 Uiso 1 1 calc R . . . .
C8 C 0.37394(12) 0.1792(5) 0.56054(18) 0.0270(10) Uani 1 1 d . . . . .
C9 C 0.38673(16) 0.0749(6) 0.5302(2) 0.0403(13) Uani 1 1 d . . . . .
H9 H 0.376074 0.061843 0.497022 0.048 Uiso 1 1 calc R . . . .
C10 C 0.41515(17) -0.0081(6) 0.5498(2) 0.0461(14) Uani 1 1 d . . . . .
H10 H 0.423808 -0.077988 0.529979 0.055 Uiso 1 1 calc R . . . .
C11 C 0.43070(15) 0.0122(6) 0.5987(2) 0.0396(13) Uani 1 1 d . . . . .
H11 H 0.450015 -0.042946 0.612516 0.048 Uiso 1 1 calc R . . . .
C12 C 0.41691(12) 0.1170(5) 0.6268(2) 0.0289(10) Uani 1 1 d . . . . .
H12 H 0.427438 0.131348 0.660034 0.035 Uiso 1 1 calc R . . . .
C13 C 0.29381(13) 0.4226(5) 0.56337(19) 0.0323(11) Uani 1 1 d . . . . .
H13A H 0.274474 0.413947 0.583584 0.039 Uiso 1 1 calc R . . . .
H13B H 0.284165 0.403261 0.528464 0.039 Uiso 1 1 calc R . . . .
C14 C 0.30763(14) 0.5721(6) 0.5672(2) 0.0339(11) Uani 1 1 d . . . . .
H14A H 0.288549 0.636671 0.554198 0.041 Uiso 1 1 calc R . . . .
H14B H 0.326463 0.581629 0.546178 0.041 Uiso 1 1 calc R . . . .
C15 C 0.29298(12) 0.6325(6) 0.6515(2) 0.0357(12) Uani 1 1 d . . . . .
H15A H 0.276512 0.553310 0.645042 0.043 Uiso 1 1 calc R . . . .
H15B H 0.280006 0.719323 0.641310 0.043 Uiso 1 1 calc R . . . .
C16 C 0.30582(12) 0.6397(5) 0.7072(2) 0.0303(11) Uani 1 1 d . . . . .
C17 C 0.29303(13) 0.7404(6) 0.7382(2) 0.0371(12) Uani 1 1 d . . . . .
H17 H 0.276480 0.808201 0.724738 0.045 Uiso 1 1 calc R . . . .
C18 C 0.30511(13) 0.7385(6) 0.7889(2) 0.0417(13) Uani 1 1 d . . . . .
H18 H 0.296587 0.805254 0.810018 0.050 Uiso 1 1 calc R . . . .
C19 C 0.32953(14) 0.6397(6) 0.8087(2) 0.0386(12) Uani 1 1 d . . . . .
H19 H 0.337619 0.636522 0.843221 0.046 Uiso 1 1 calc R . . . .
C20 C 0.34188(13) 0.5435(6) 0.7752(2) 0.0344(11) Uani 1 1 d . . . . .
H20 H 0.359045 0.477349 0.788086 0.041 Uiso 1 1 calc R . . . .
C21 C 0.34086(13) 0.7496(5) 0.61725(19) 0.0332(11) Uani 1 1 d . . . . .
H21A H 0.323615 0.825702 0.609634 0.040 Uiso 1 1 calc R . . . .
H21B H 0.354997 0.744066 0.589590 0.040 Uiso 1 1 calc R . . . .
C22 C 0.36505(12) 0.7858(5) 0.66536(17) 0.0252(9) Uani 1 1 d . . . . .
C23 C 0.36490(14) 0.9206(5) 0.6866(2) 0.0335(11) Uani 1 1 d . . . . .
H23 H 0.348889 0.989367 0.672346 0.040 Uiso 1 1 calc R . . . .
C24 C 0.38862(14) 0.9519(6) 0.7289(2) 0.0370(12) Uani 1 1 d . . . . .
H24 H 0.389054 1.042117 0.743398 0.044 Uiso 1 1 calc R . . . .
C25 C 0.41185(12) 0.8467(6) 0.7495(2) 0.0330(11) Uani 1 1 d . . . . .
H25 H 0.428205 0.864406 0.778110 0.040 Uiso 1 1 calc R . . . .
C26 C 0.40999(11) 0.7142(5) 0.72616(18) 0.0283(10) Uani 1 1 d . . . . .
H26 H 0.425665 0.643596 0.739841 0.034 Uiso 1 1 calc R . . . .
C27 C 0.42750(11) 0.3018(5) 0.76003(16) 0.0218(9) Uani 1 1 d . . . . .
C28 C 0.42922(12) 0.2313(5) 0.80727(17) 0.0267(10) Uani 1 1 d . . . . .
H28 H 0.408210 0.204429 0.819139 0.032 Uiso 1 1 calc R . . . .
C29 C 0.46157(13) 0.2018(5) 0.83600(18) 0.0319(11) Uani 1 1 d . . . . .
H29 H 0.461984 0.152642 0.866356 0.038 Uiso 1 1 calc R . . . .
C30 C 0.49345(12) 0.2441(6) 0.82042(18) 0.0311(10) Uani 1 1 d . . . . .
H30 H 0.515131 0.225128 0.840173 0.037 Uiso 1 1 calc R . . . .
C31 C 0.49224(12) 0.3139(5) 0.77554(19) 0.0312(11) Uani 1 1 d . . . . .
H31 H 0.513530 0.343175 0.765042 0.037 Uiso 1 1 calc R . . . .
C32 C 0.45984(11) 0.3437(5) 0.74420(17) 0.0230(9) Uani 1 1 d . . . . .
C33 C 0.46230(12) 0.4112(5) 0.69566(17) 0.0238(9) Uani 1 1 d . . . . .
H33 H 0.485044 0.435452 0.689064 0.029 Uiso 1 1 calc R . . . .
C34 C 0.42189(11) 0.5359(5) 0.58331(17) 0.0224(9) Uani 1 1 d . . . . .
C35 C 0.43086(12) 0.6064(5) 0.53694(18) 0.0246(9) Uani 1 1 d . . . . .
C36 C 0.46580(12) 0.6464(6) 0.53216(18) 0.0295(10) Uani 1 1 d . . . . .
H36 H 0.484225 0.623791 0.557660 0.035 Uiso 1 1 calc R . . . .
C37 C 0.47317(12) 0.7195(6) 0.48965(18) 0.0318(11) Uani 1 1 d . . . . .
H37 H 0.496655 0.743717 0.486932 0.038 Uiso 1 1 calc R . . . .
C38 C 0.44644(12) 0.7576(5) 0.45097(17) 0.0267(9) Uani 1 1 d . . . . .
C39 C 0.41190(12) 0.7111(5) 0.45485(18) 0.0302(10) Uani 1 1 d . . . . .
H39 H 0.393636 0.729831 0.428679 0.036 Uiso 1 1 calc R . . . .
C40 C 0.40444(12) 0.6372(5) 0.49740(18) 0.0283(10) Uani 1 1 d . . . . .
H40 H 0.381184 0.607874 0.499250 0.034 Uiso 1 1 calc R . . . .
C41 C 0.45540(13) 0.8480(6) 0.40631(19) 0.0319(11) Uani 1 1 d . . . . .
C42 C 0.47348(16) 0.9868(7) 0.4263(2) 0.0475(14) Uani 1 1 d . . . . .
H42A H 0.457213 1.041639 0.443174 0.071 Uiso 1 1 calc GR . . . .
H42B H 0.480213 1.040918 0.398555 0.071 Uiso 1 1 calc GR . . . .
H42C H 0.494351 0.964923 0.449706 0.071 Uiso 1 1 calc GR . . . .
C43 C 0.48042(15) 0.7666(7) 0.3772(2) 0.0442(13) Uani 1 1 d . . . . .
H43A H 0.501459 0.740597 0.399645 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.486938 0.825513 0.350520 0.066 Uiso 1 1 calc GR . . . .
H43C H 0.468769 0.682025 0.363034 0.066 Uiso 1 1 calc GR . . . .
C44 C 0.42224(15) 0.8920(7) 0.3696(2) 0.0437(14) Uani 1 1 d . . . . .
H44A H 0.409751 0.808167 0.356340 0.066 Uiso 1 1 calc GR . . . .
H44B H 0.429465 0.946616 0.342355 0.066 Uiso 1 1 calc GR . . . .
H44C H 0.406824 0.948638 0.387367 0.066 Uiso 1 1 calc GR . . . .
S1 S 0.30498(3) 0.41155(14) 0.40940(4) 0.0313(3) Uani 1 1 d . . . . .
F1 F 0.33804(11) 0.2446(5) 0.35324(13) 0.0721(13) Uani 1 1 d . . . . .
F2 F 0.36905(9) 0.3009(5) 0.42455(13) 0.0662(12) Uani 1 1 d . . . . .
F3 F 0.36106(10) 0.4541(5) 0.36399(16) 0.0747(13) Uani 1 1 d . . . . .
O3 O 0.29084(9) 0.2836(5) 0.42933(14) 0.0441(10) Uani 1 1 d . . . . .
O4 O 0.31831(11) 0.5162(5) 0.44680(15) 0.0495(10) Uani 1 1 d . . . . .
O5 O 0.28420(9) 0.4669(4) 0.36393(13) 0.0388(9) Uani 1 1 d . . . . .
C45 C 0.34511(15) 0.3500(8) 0.3872(2) 0.0484(15) Uani 1 1 d . . . . .
O6 O 0.2455(2) 0.8738(9) 0.4839(3) 0.0396(19) Uani 0.300(2) 1 d . U P A -2
C46 C 0.2815(2) 0.9118(15) 0.4808(5) 0.040(2) Uani 0.300(2) 1 d G U P A -2
C47 C 0.2923(3) 0.848(2) 0.4329(5) 0.033(3) Uani 0.300(2) 1 d G U P A -2
C48 C 0.2326(3) 0.9283(15) 0.5276(5) 0.043(2) Uani 0.300(2) 1 d G U P A -2
C49 C 0.1942(3) 0.8812(19) 0.5270(6) 0.048(3) Uani 0.300(2) 1 d G U P A -2
O6B O 0.2620(4) 0.9523(15) 0.4876(6) 0.041(2) Uani 0.200(2) 1 d . U P B -1
C46B C 0.2663(4) 0.8418(18) 0.4526(7) 0.031(2) Uani 0.200(2) 1 d G U P B -1
C47B C 0.3030(5) 0.856(3) 0.4361(9) 0.033(3) Uani 0.200(2) 1 d G U P B -1
C48B C 0.2283(4) 0.949(2) 0.5056(9) 0.043(2) Uani 0.200(2) 1 d G U P B -1
C49B C 0.2267(6) 1.072(3) 0.5424(10) 0.058(4) Uani 0.200(2) 1 d G U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.343(3) . ?
Nd1 O2 2.268(3) . ?
Nd1 N1 2.720(4) . ?
Nd1 N2 2.677(4) . ?
Nd1 N3 2.655(4) . ?
Nd1 N4 2.694(4) . ?
Nd1 N5 2.736(3) . ?
Nd1 N6 2.606(4) . ?
Nd1 N7 2.556(3) . ?
O1 C34 1.301(5) . ?
O2 C27 1.326(5) . ?
N1 C16 1.363(6) . ?
N1 C20 1.323(7) . ?
N2 C14 1.504(6) . ?
N2 C15 1.468(6) . ?
N2 C21 1.461(6) . ?
N3 C22 1.341(6) . ?
N3 C26 1.330(6) . ?
N4 C1 1.350(6) . ?
N4 C5 1.345(5) . ?
N5 C6 1.472(6) . ?
N5 C7 1.478(6) . ?
N5 C13 1.494(6) . ?
N6 C8 1.340(6) . ?
N6 C12 1.350(6) . ?
N7 N8 1.419(5) . ?
N7 C33 1.284(6) . ?
N8 C34 1.311(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 C6 1.497(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.518(7) . ?
C8 C9 1.397(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.495(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.501(7) . ?
C16 C17 1.385(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(7) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.510(6) . ?
C22 C23 1.385(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.417(6) . ?
C27 C32 1.405(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.360(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.415(6) . ?
C32 C33 1.456(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.482(6) . ?
C35 C36 1.397(6) . ?
C35 C40 1.382(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(6) . ?
C38 C39 1.395(6) . ?
C38 C41 1.537(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.533(8) . ?
C41 C43 1.510(7) . ?
C41 C44 1.539(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
S1 O3 1.445(4) . ?
S1 O4 1.441(4) . ?
S1 O5 1.449(4) . ?
S1 C45 1.799(6) . ?
F1 C45 1.343(8) . ?
F2 C45 1.334(6) . ?
F3 C45 1.343(8) . ?
O6 C46 1.4195 . ?
O6 C48 1.4200 . ?
C46 C47 1.5185 . ?
C48 C49 1.5169 . ?
O6B C46B 1.4192 . ?
O6B C48B 1.4196 . ?
C46B C47B 1.5176 . ?
C48B C49B 1.5184 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 N1 129.31(12) . . ?
O1 Nd1 N2 71.51(12) . . ?
O1 Nd1 N3 75.97(11) . . ?
O1 Nd1 N4 138.16(11) . . ?
O1 Nd1 N5 75.94(11) . . ?
O1 Nd1 N6 74.66(11) . . ?
O1 Nd1 N7 64.03(11) . . ?
O2 Nd1 O1 135.25(10) . . ?
O2 Nd1 N1 78.70(12) . . ?
O2 Nd1 N2 142.38(12) . . ?
O2 Nd1 N3 92.79(11) . . ?
O2 Nd1 N4 78.79(10) . . ?
O2 Nd1 N5 134.63(11) . . ?
O2 Nd1 N6 91.43(12) . . ?
O2 Nd1 N7 71.28(11) . . ?
N1 Nd1 N5 107.55(11) . . ?
N2 Nd1 N1 64.37(13) . . ?
N2 Nd1 N4 95.06(12) . . ?
N2 Nd1 N5 67.90(12) . . ?
N3 Nd1 N1 64.11(12) . . ?
N3 Nd1 N2 65.54(12) . . ?
N3 Nd1 N4 135.27(11) . . ?
N3 Nd1 N5 131.07(11) . . ?
N4 Nd1 N1 71.16(11) . . ?
N4 Nd1 N5 62.41(11) . . ?
N6 Nd1 N1 153.12(12) . . ?
N6 Nd1 N2 124.86(12) . . ?
N6 Nd1 N3 142.07(11) . . ?
N6 Nd1 N4 82.46(11) . . ?
N6 Nd1 N5 62.41(12) . . ?
N7 Nd1 N1 124.57(12) . . ?
N7 Nd1 N2 123.99(12) . . ?
N7 Nd1 N3 71.92(11) . . ?
N7 Nd1 N4 140.89(11) . . ?
N7 Nd1 N5 126.82(11) . . ?
N7 Nd1 N6 73.89(11) . . ?
C34 O1 Nd1 121.9(3) . . ?
C27 O2 Nd1 143.9(3) . . ?
C16 N1 Nd1 116.7(3) . . ?
C20 N1 Nd1 122.2(3) . . ?
C20 N1 C16 117.8(4) . . ?
C14 N2 Nd1 108.0(3) . . ?
C15 N2 Nd1 111.8(3) . . ?
C15 N2 C14 111.4(4) . . ?
C21 N2 Nd1 108.3(3) . . ?
C21 N2 C14 107.0(4) . . ?
C21 N2 C15 110.3(4) . . ?
C22 N3 Nd1 116.6(3) . . ?
C26 N3 Nd1 123.1(3) . . ?
C26 N3 C22 117.7(4) . . ?
C1 N4 Nd1 119.9(3) . . ?
C5 N4 Nd1 121.9(3) . . ?
C5 N4 C1 116.8(4) . . ?
C6 N5 Nd1 114.8(3) . . ?
C6 N5 C7 108.9(4) . . ?
C6 N5 C13 105.9(4) . . ?
C7 N5 Nd1 105.0(2) . . ?
C7 N5 C13 111.9(4) . . ?
C13 N5 Nd1 110.5(3) . . ?
C8 N6 Nd1 119.2(3) . . ?
C8 N6 C12 118.3(4) . . ?
C12 N6 Nd1 122.0(3) . . ?
N8 N7 Nd1 116.8(2) . . ?
C33 N7 Nd1 131.4(3) . . ?
C33 N7 N8 111.7(3) . . ?
C34 N8 N7 111.3(3) . . ?
N4 C1 H1 118.2 . . ?
N4 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
N4 C5 C4 122.9(4) . . ?
N4 C5 C6 115.6(4) . . ?
C4 C5 C6 121.3(4) . . ?
N5 C6 C5 114.4(4) . . ?
N5 C6 H6A 108.7 . . ?
N5 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 C8 110.9(4) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N6 C8 C7 117.0(4) . . ?
N6 C8 C9 121.2(5) . . ?
C9 C8 C7 121.8(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.1(5) . . ?
C12 C11 H11 120.9 . . ?
N6 C12 C11 123.1(5) . . ?
N6 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N5 C13 H13A 108.9 . . ?
N5 C13 H13B 108.9 . . ?
N5 C13 C14 113.5(4) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N2 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C13 C14 N2 113.1(4) . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
N2 C15 C16 113.4(4) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N1 C16 C15 116.6(4) . . ?
N1 C16 C17 121.5(5) . . ?
C17 C16 C15 121.9(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117.3(5) . . ?
C20 C19 H19 121.4 . . ?
N1 C20 C19 123.8(5) . . ?
N1 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
N2 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
N2 C21 C22 113.0(4) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
N3 C22 C21 116.6(4) . . ?
N3 C22 C23 122.3(4) . . ?
C23 C22 C21 121.1(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(5) . . ?
C26 C25 H25 121.0 . . ?
N3 C26 C25 123.8(5) . . ?
N3 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O2 C27 C28 119.7(4) . . ?
O2 C27 C32 122.8(4) . . ?
C32 C27 C28 117.5(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.4(4) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(5) . . ?
C32 C31 H31 118.7 . . ?
C27 C32 C31 119.2(4) . . ?
C27 C32 C33 123.6(4) . . ?
C31 C32 C33 117.2(4) . . ?
N7 C33 C32 126.8(4) . . ?
N7 C33 H33 116.6 . . ?
C32 C33 H33 116.6 . . ?
O1 C34 N8 125.9(4) . . ?
O1 C34 C35 117.2(4) . . ?
N8 C34 C35 116.9(4) . . ?
C36 C35 C34 121.5(4) . . ?
C40 C35 C34 120.4(4) . . ?
C40 C35 C36 118.0(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(4) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 C41 120.1(4) . . ?
C39 C38 C41 122.5(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 121.4(4) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C38 C41 C44 113.2(4) . . ?
C42 C41 C38 109.5(4) . . ?
C42 C41 C44 106.3(5) . . ?
C43 C41 C38 109.9(4) . . ?
C43 C41 C42 109.0(5) . . ?
C43 C41 C44 108.9(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 S1 O5 114.8(2) . . ?
O3 S1 C45 103.1(3) . . ?
O4 S1 O3 115.0(3) . . ?
O4 S1 O5 115.8(3) . . ?
O4 S1 C45 102.4(3) . . ?
O5 S1 C45 103.1(2) . . ?
F1 C45 S1 111.0(4) . . ?
F2 C45 S1 112.6(4) . . ?
F2 C45 F1 107.6(5) . . ?
F2 C45 F3 107.0(5) . . ?
F3 C45 S1 111.8(5) . . ?
F3 C45 F1 106.5(5) . . ?
C46 O6 C48 113.5 . . ?
O6 C46 C47 108.8 . . ?
O6 C48 C49 108.8 . . ?
C46B O6B C48B 113.5 . . ?
O6B C46B C47B 108.8 . . ?
O6B C48B C49B 108.8 . . ?

_olex2_date_sample_data_collection 2018-10-11
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 2.039
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# 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_kma259
_database_code_depnum_ccdc_archive 'CCDC 1891847'
loop_
_audit_author_name
_audit_author_address
'Nathan D. Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Er N8 O2, C F3 O3 S, C2 H5 O'
_chemical_formula_sum            'C47 H51 Er F3 N8 O6 S'
_chemical_formula_weight         1080.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H51Er1F3N8O6S
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.8628(4)
_cell_length_b                   9.29634(17)
_cell_length_c                   37.5992(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.6743(13)
_cell_angle_gamma                90
_cell_volume                     9282.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29905
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.3890
_cell_measurement_theta_min      2.6650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -13 2 0.1369
5 13 -2 0.1369
-4 0 -51 0.0129
4 0 51 0.0099
38 -1 -5 0.0534
-38 0 9 0.0323
36 -3 4 0.0533

_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.023
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0007 -12.9926 2.0231 -0.3120 0.7667 0.5614
5.0007 12.9926 -2.0231 0.3120 -0.7667 -0.5614
-3.9973 0.0066 -51.0375 -0.9445 -0.2543 -0.1854
3.9973 -0.0066 51.0375 0.9445 0.2543 0.1854
37.9844 -1.0010 -4.9755 0.1744 -0.5876 0.8000
-37.9847 0.0011 8.9802 -0.1265 0.6644 -0.7411
35.9846 -3.0009 4.0331 0.2729 -0.3957 0.8797

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            39160
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  90.00   1.00   20.00    --   18.18 178.00 -30.00   55
  2  ω    -49.00  35.00   1.00   20.00    --   18.18 -57.00   0.00   84
  3  ω     -1.00  87.00   1.00   20.00    --   18.18  38.00 -30.00   88
  4  ω     -1.00  87.00   1.00   20.00    --   18.18  38.00 150.00   88
  5  ω     -1.00  81.00   1.00   20.00    --   18.18  38.00  60.00   82
  6  ω    -88.00 -37.00   1.00   20.00    --  -18.49 152.00  40.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075670000
_diffrn_orient_matrix_UB_12      0.0238911000
_diffrn_orient_matrix_UB_13      0.0179165000
_diffrn_orient_matrix_UB_21      -0.0160203000
_diffrn_orient_matrix_UB_22      -0.0518771000
_diffrn_orient_matrix_UB_23      0.0062309000
_diffrn_orient_matrix_UB_31      0.0199969000
_diffrn_orient_matrix_UB_32      -0.0505826000
_diffrn_orient_matrix_UB_33      0.0020594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7700
_reflns_number_total             8832
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.563
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.066
_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)+(0.0170P)²+53.7207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0722
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C39(H39A,H39B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
 C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C47(H47A,H47B,
 H47C)
;
_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
Er1 Er 0.40678(2) 0.32871(2) 0.61920(2) 0.00844(5) Uani 1 1 d . . . . .
O1 O 0.47945(9) 0.4159(3) 0.64419(6) 0.0126(6) Uani 1 1 d . . . . .
O2 O 0.33728(9) 0.2334(3) 0.63723(6) 0.0116(6) Uani 1 1 d . . . . .
N1 N 0.41092(11) 0.3083(3) 0.68563(8) 0.0106(7) Uani 1 1 d . . . . .
N2 N 0.36895(11) 0.2464(3) 0.69791(8) 0.0124(7) Uani 1 1 d . . . . .
N3 N 0.43494(12) 0.0738(3) 0.63788(8) 0.0130(7) Uani 1 1 d . . . . .
N4 N 0.47309(12) 0.2076(3) 0.58205(8) 0.0150(7) Uani 1 1 d . . . . .
N5 N 0.36892(12) 0.1377(3) 0.57235(8) 0.0151(7) Uani 1 1 d . . . . .
N6 N 0.33059(11) 0.4347(3) 0.57291(8) 0.0129(7) Uani 1 1 d . . . . .
N7 N 0.36244(12) 0.5449(3) 0.63961(8) 0.0124(7) Uani 1 1 d . . . . .
N8 N 0.43104(11) 0.5107(3) 0.57126(8) 0.0123(7) Uani 1 1 d . . . . .
C1 C 0.50843(13) 0.4424(4) 0.67499(10) 0.0111(8) Uani 1 1 d . . . . .
C2 C 0.55543(14) 0.5100(4) 0.67528(10) 0.0152(8) Uani 1 1 d . . . . .
H2 H 0.566172 0.532141 0.653538 0.018 Uiso 1 1 calc R . . . .
C3 C 0.58607(15) 0.5442(4) 0.70725(11) 0.0183(9) Uani 1 1 d . . . . .
H3 H 0.616500 0.591092 0.706590 0.022 Uiso 1 1 calc R . . . .
C4 C 0.57191(14) 0.5095(4) 0.74018(11) 0.0179(9) Uani 1 1 d . . . . .
H4 H 0.592587 0.531758 0.761595 0.021 Uiso 1 1 calc R . . . .
C5 C 0.52636(14) 0.4410(4) 0.74036(10) 0.0157(9) Uani 1 1 d . . . . .
H5 H 0.516853 0.416376 0.762350 0.019 Uiso 1 1 calc R . . . .
C6 C 0.49380(14) 0.4072(4) 0.70860(10) 0.0125(8) Uani 1 1 d . . . . .
C7 C 0.44619(14) 0.3398(4) 0.71183(10) 0.0135(8) Uani 1 1 d . . . . .
H7 H 0.440375 0.317000 0.734932 0.016 Uiso 1 1 calc R . . . .
C8 C 0.33422(14) 0.2127(4) 0.67070(10) 0.0112(8) Uani 1 1 d . . . . .
C9 C 0.28802(14) 0.1427(4) 0.67999(10) 0.0122(8) Uani 1 1 d . . . . .
C10 C 0.24877(14) 0.1063(4) 0.65299(11) 0.0175(9) Uani 1 1 d . . . . .
H10 H 0.250757 0.131403 0.629306 0.021 Uiso 1 1 calc R . . . .
C11 C 0.20666(14) 0.0330(4) 0.66076(10) 0.0166(9) Uani 1 1 d . . . . .
H11 H 0.180813 0.010865 0.642212 0.020 Uiso 1 1 calc R . . . .
C12 C 0.20238(14) -0.0079(4) 0.69590(10) 0.0144(8) Uani 1 1 d . . . . .
C13 C 0.24140(14) 0.0342(4) 0.72305(10) 0.0162(9) Uani 1 1 d . . . . .
H13 H 0.239088 0.011871 0.746854 0.019 Uiso 1 1 calc R . . . .
C14 C 0.28314(14) 0.1080(4) 0.71534(10) 0.0156(9) Uani 1 1 d . . . . .
H14 H 0.308250 0.134800 0.733967 0.019 Uiso 1 1 calc R . . . .
C15 C 0.15831(15) -0.0958(5) 0.70554(11) 0.0179(9) Uani 1 1 d . . . . .
C16 C 0.12102(16) -0.1389(5) 0.67243(11) 0.0256(10) Uani 1 1 d . . . . .
H16A H 0.108392 -0.054084 0.659556 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.093522 -0.191095 0.679875 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.137720 -0.198637 0.657060 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.13038(16) -0.0086(5) 0.73076(12) 0.0272(10) Uani 1 1 d . . . . .
H17A H 0.152774 0.012270 0.752539 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.102196 -0.063068 0.736348 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.118605 0.079799 0.719239 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.17866(16) -0.2354(5) 0.72457(12) 0.0262(10) Uani 1 1 d . . . . .
H18A H 0.196710 -0.289532 0.708902 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.151056 -0.291705 0.730411 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.200890 -0.211795 0.746235 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.47642(14) 0.0456(4) 0.66142(10) 0.0148(8) Uani 1 1 d . . . . .
H19 H 0.489630 0.118424 0.676990 0.018 Uiso 1 1 calc R . . . .
C20 C 0.50064(15) -0.0863(4) 0.66377(11) 0.0185(9) Uani 1 1 d . . . . .
H20 H 0.529072 -0.101928 0.680750 0.022 Uiso 1 1 calc R . . . .
C21 C 0.48163(16) -0.1940(4) 0.64037(11) 0.0221(10) Uani 1 1 d . . . . .
H21 H 0.497416 -0.283197 0.640861 0.026 Uiso 1 1 calc R . . . .
C22 C 0.43866(15) -0.1667(4) 0.61621(11) 0.0195(9) Uani 1 1 d . . . . .
H22 H 0.425177 -0.237886 0.600226 0.023 Uiso 1 1 calc R . . . .
C23 C 0.41588(14) -0.0346(4) 0.61578(10) 0.0126(8) Uani 1 1 d . . . . .
C24 C 0.36788(15) -0.0013(4) 0.59113(11) 0.0179(9) Uani 1 1 d . . . . .
H24A H 0.361391 -0.077332 0.573362 0.021 Uiso 1 1 calc R . . . .
H24B H 0.340282 -0.000560 0.605049 0.021 Uiso 1 1 calc R . . . .
C25 C 0.39916(16) 0.1234(5) 0.54273(10) 0.0203(9) Uani 1 1 d . . . . .
H25A H 0.392708 0.205630 0.526831 0.024 Uiso 1 1 calc R . . . .
H25B H 0.388490 0.037774 0.528908 0.024 Uiso 1 1 calc R . . . .
C26 C 0.45476(15) 0.1137(4) 0.55585(10) 0.0157(9) Uani 1 1 d . . . . .
C27 C 0.48492(16) 0.0149(5) 0.54195(11) 0.0227(10) Uani 1 1 d . . . . .
H27 H 0.470929 -0.048758 0.524113 0.027 Uiso 1 1 calc R . . . .
C28 C 0.53563(17) 0.0105(5) 0.55447(11) 0.0239(10) Uani 1 1 d . . . . .
H28 H 0.556252 -0.056749 0.545590 0.029 Uiso 1 1 calc R . . . .
C29 C 0.55536(16) 0.1082(5) 0.58057(11) 0.0232(10) Uani 1 1 d . . . . .
H29 H 0.589706 0.110176 0.589081 0.028 Uiso 1 1 calc R . . . .
C30 C 0.52281(15) 0.2028(4) 0.59374(11) 0.0181(9) Uani 1 1 d . . . . .
H30 H 0.536140 0.266758 0.611709 0.022 Uiso 1 1 calc R . . . .
C31 C 0.31574(14) 0.1768(4) 0.55769(10) 0.0178(9) Uani 1 1 d . . . . .
H31A H 0.303393 0.112318 0.538049 0.021 Uiso 1 1 calc R . . . .
H31B H 0.294849 0.164055 0.576364 0.021 Uiso 1 1 calc R . . . .
C32 C 0.31107(15) 0.3285(4) 0.54445(10) 0.0184(9) Uani 1 1 d . . . . .
H32A H 0.329549 0.338954 0.524338 0.022 Uiso 1 1 calc R . . . .
H32B H 0.275933 0.349227 0.535838 0.022 Uiso 1 1 calc R . . . .
C33 C 0.29156(14) 0.4734(4) 0.59502(10) 0.0157(9) Uani 1 1 d . . . . .
H33A H 0.277966 0.386680 0.604232 0.019 Uiso 1 1 calc R . . . .
H33B H 0.264248 0.523663 0.580291 0.019 Uiso 1 1 calc R . . . .
C34 C 0.31375(14) 0.5682(4) 0.62601(10) 0.0136(8) Uani 1 1 d . . . . .
C35 C 0.28538(15) 0.6727(5) 0.63998(11) 0.0224(9) Uani 1 1 d . . . . .
H35 H 0.251878 0.686709 0.630062 0.027 Uiso 1 1 calc R . . . .
C36 C 0.30688(17) 0.7558(5) 0.66861(12) 0.0247(10) Uani 1 1 d . . . . .
H36 H 0.288138 0.825493 0.678393 0.030 Uiso 1 1 calc R . . . .
C37 C 0.35686(16) 0.7331(4) 0.68241(11) 0.0201(9) Uani 1 1 d . . . . .
H37 H 0.372554 0.788388 0.701480 0.024 Uiso 1 1 calc R . . . .
C38 C 0.38301(15) 0.6277(4) 0.66756(10) 0.0152(8) Uani 1 1 d . . . . .
H38 H 0.416560 0.612538 0.677203 0.018 Uiso 1 1 calc R . . . .
C39 C 0.34311(14) 0.5654(4) 0.55370(10) 0.0140(8) Uani 1 1 d . . . . .
H39A H 0.338058 0.649046 0.568170 0.017 Uiso 1 1 calc R . . . .
H39B H 0.320142 0.573097 0.531260 0.017 Uiso 1 1 calc R . . . .
C40 C 0.39622(14) 0.5667(4) 0.54569(10) 0.0129(8) Uani 1 1 d . . . . .
C41 C 0.40825(15) 0.6353(4) 0.51540(10) 0.0161(9) Uani 1 1 d . . . . .
H41 H 0.383014 0.668690 0.497648 0.019 Uiso 1 1 calc R . . . .
C42 C 0.45819(15) 0.6533(4) 0.51202(10) 0.0180(9) Uani 1 1 d . . . . .
H42 H 0.467164 0.698667 0.491873 0.022 Uiso 1 1 calc R . . . .
C43 C 0.49461(15) 0.6035(4) 0.53877(10) 0.0160(9) Uani 1 1 d . . . . .
H43 H 0.528573 0.617577 0.537505 0.019 Uiso 1 1 calc R . . . .
C44 C 0.47967(14) 0.5318(4) 0.56764(10) 0.0140(8) Uani 1 1 d . . . . .
H44 H 0.504435 0.496344 0.585446 0.017 Uiso 1 1 calc R . . . .
S1 S 0.34042(4) 0.34596(12) 0.44473(3) 0.0198(2) Uani 1 1 d . . . . .
F1 F 0.39578(10) 0.5166(3) 0.41159(8) 0.0479(8) Uani 1 1 d . . . . .
F2 F 0.38324(12) 0.3060(4) 0.38732(8) 0.0527(9) Uani 1 1 d . . . . .
F3 F 0.32399(10) 0.4639(4) 0.38056(7) 0.0494(9) Uani 1 1 d . . . . .
O3 O 0.38610(10) 0.2895(3) 0.46515(8) 0.0259(7) Uani 1 1 d . . . . .
O4 O 0.30284(11) 0.2413(4) 0.43111(9) 0.0317(8) Uani 1 1 d . . . . .
O5 O 0.32135(11) 0.4740(3) 0.45939(8) 0.0278(7) Uani 1 1 d . . . . .
C45 C 0.36158(17) 0.4103(6) 0.40390(12) 0.0311(11) Uani 1 1 d . . . . .
O6 O 0.20164(19) 0.9003(5) 0.51521(13) 0.0752(14) Uani 1 1 d . . . . .
C46 C 0.23726(19) 0.8013(6) 0.51801(15) 0.0439(14) Uani 1 1 d . . . . .
H46A H 0.222895 0.707487 0.521403 0.053 Uiso 1 1 calc R . . . .
H46B H 0.262525 0.821605 0.538671 0.053 Uiso 1 1 calc R . . . .
C47 C 0.1838(3) 0.9063(7) 0.54889(17) 0.068(2) Uani 1 1 d . . . . .
H47A H 0.161861 0.987725 0.549234 0.102 Uiso 1 1 calc GR . . . .
H47B H 0.211820 0.915619 0.567867 0.102 Uiso 1 1 calc GR . . . .
H47C H 0.165608 0.819782 0.552320 0.102 Uiso 1 1 calc GR . . . .


_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
Er1 O1 2.190(2) . ?
Er1 O2 2.261(2) . ?
Er1 N1 2.491(3) . ?
Er1 N3 2.554(3) . ?
Er1 N4 2.672(3) . ?
Er1 N5 2.598(3) . ?
Er1 N6 2.667(3) . ?
Er1 N7 2.515(3) . ?
Er1 N8 2.625(3) . ?
O1 C1 1.317(4) . ?
O2 C8 1.288(4) . ?
N1 N2 1.405(4) . ?
N1 C7 1.293(5) . ?
N2 C8 1.314(5) . ?
N3 C19 1.340(5) . ?
N3 C23 1.357(5) . ?
N4 C26 1.352(5) . ?
N4 C30 1.342(5) . ?
N5 C24 1.475(5) . ?
N5 C25 1.480(5) . ?
N5 C31 1.496(5) . ?
N6 C32 1.492(5) . ?
N6 C33 1.478(5) . ?
N6 C39 1.478(5) . ?
N7 C34 1.348(5) . ?
N7 C38 1.352(5) . ?
N8 C40 1.341(5) . ?
N8 C44 1.348(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.417(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(5) . ?
C6 C7 1.445(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.489(5) . ?
C9 C10 1.391(5) . ?
C9 C14 1.393(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(5) . ?
C12 C13 1.404(5) . ?
C12 C15 1.526(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.529(5) . ?
C15 C17 1.528(6) . ?
C15 C18 1.542(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C23 C24 1.502(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.503(6) . ?
C26 C27 1.379(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.494(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.510(5) . ?
C34 C35 1.386(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(6) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.502(5) . ?
C40 C41 1.386(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(5) . ?
C44 H44 0.9300 . ?
S1 O3 1.444(3) . ?
S1 O4 1.439(3) . ?
S1 O5 1.438(3) . ?
S1 C45 1.817(5) . ?
F1 C45 1.351(6) . ?
F2 C45 1.333(6) . ?
F3 C45 1.331(5) . ?
O6 C46 1.320(6) . ?
O6 C47 1.421(7) . ?
C46 C46 1.607(11) 2_556 ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 137.67(9) . . ?
O1 Er1 N1 72.29(9) . . ?
O1 Er1 N3 91.00(10) . . ?
O1 Er1 N4 76.05(9) . . ?
O1 Er1 N5 140.91(10) . . ?
O1 Er1 N6 133.62(10) . . ?
O1 Er1 N7 90.34(10) . . ?
O1 Er1 N8 76.03(9) . . ?
O2 Er1 N1 65.39(9) . . ?
O2 Er1 N3 77.16(10) . . ?
O2 Er1 N4 129.59(10) . . ?
O2 Er1 N5 71.27(10) . . ?
O2 Er1 N6 75.72(9) . . ?
O2 Er1 N7 76.78(10) . . ?
O2 Er1 N8 139.48(9) . . ?
N1 Er1 N3 71.75(10) . . ?
N1 Er1 N4 124.02(10) . . ?
N1 Er1 N5 125.56(10) . . ?
N1 Er1 N6 126.62(9) . . ?
N1 Er1 N7 72.94(10) . . ?
N1 Er1 N8 139.44(10) . . ?
N3 Er1 N4 63.87(10) . . ?
N3 Er1 N5 67.77(10) . . ?
N3 Er1 N6 133.51(10) . . ?
N3 Er1 N8 133.86(10) . . ?
N5 Er1 N4 65.25(10) . . ?
N5 Er1 N6 68.07(10) . . ?
N5 Er1 N8 95.00(10) . . ?
N6 Er1 N4 108.71(9) . . ?
N7 Er1 N3 142.39(10) . . ?
N7 Er1 N4 151.63(10) . . ?
N7 Er1 N5 126.74(10) . . ?
N7 Er1 N6 63.37(10) . . ?
N7 Er1 N8 82.67(10) . . ?
N8 Er1 N4 70.03(9) . . ?
N8 Er1 N6 63.86(9) . . ?
C1 O1 Er1 144.7(2) . . ?
C8 O2 Er1 121.9(2) . . ?
N2 N1 Er1 116.4(2) . . ?
C7 N1 Er1 131.6(2) . . ?
C7 N1 N2 112.0(3) . . ?
C8 N2 N1 110.6(3) . . ?
C19 N3 Er1 123.1(3) . . ?
C19 N3 C23 117.3(3) . . ?
C23 N3 Er1 116.9(2) . . ?
C26 N4 Er1 117.0(3) . . ?
C30 N4 Er1 123.5(3) . . ?
C30 N4 C26 116.9(3) . . ?
C24 N5 Er1 107.9(2) . . ?
C24 N5 C25 109.5(3) . . ?
C24 N5 C31 107.7(3) . . ?
C25 N5 Er1 111.6(2) . . ?
C25 N5 C31 110.3(3) . . ?
C31 N5 Er1 109.8(2) . . ?
C32 N6 Er1 112.1(2) . . ?
C33 N6 Er1 105.2(2) . . ?
C33 N6 C32 111.2(3) . . ?
C33 N6 C39 107.9(3) . . ?
C39 N6 Er1 114.4(2) . . ?
C39 N6 C32 106.0(3) . . ?
C34 N7 Er1 119.3(2) . . ?
C34 N7 C38 117.6(3) . . ?
C38 N7 Er1 122.4(2) . . ?
C40 N8 Er1 121.6(2) . . ?
C40 N8 C44 116.9(3) . . ?
C44 N8 Er1 120.5(2) . . ?
O1 C1 C2 120.0(3) . . ?
O1 C1 C6 122.3(3) . . ?
C2 C1 C6 117.7(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(4) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 122.9(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 118.1(3) . . ?
N1 C7 C6 126.2(3) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
O2 C8 N2 125.6(3) . . ?
O2 C8 C9 118.2(3) . . ?
N2 C8 C9 116.1(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C14 118.0(4) . . ?
C14 C9 C8 121.8(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 116.9(3) . . ?
C11 C12 C15 123.2(3) . . ?
C13 C12 C15 119.8(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C12 C15 C16 112.5(3) . . ?
C12 C15 C17 109.5(3) . . ?
C12 C15 C18 109.1(3) . . ?
C16 C15 C18 107.5(4) . . ?
C17 C15 C16 108.8(3) . . ?
C17 C15 C18 109.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19 118.3 . . ?
N3 C19 C20 123.5(4) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(4) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
N3 C23 C22 122.1(4) . . ?
N3 C23 C24 115.7(3) . . ?
C22 C23 C24 122.1(4) . . ?
N5 C24 C23 113.6(3) . . ?
N5 C24 H24A 108.9 . . ?
N5 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N5 C25 H25A 109.0 . . ?
N5 C25 H25B 109.0 . . ?
N5 C25 C26 112.9(3) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N4 C26 C25 115.8(3) . . ?
N4 C26 C27 122.4(4) . . ?
C27 C26 C25 121.8(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.4(4) . . ?
C30 C29 H29 120.8 . . ?
N4 C30 C29 123.7(4) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N5 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 N5 112.3(3) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
N6 C32 C31 112.5(3) . . ?
N6 C32 H32A 109.1 . . ?
N6 C32 H32B 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N6 C33 H33A 109.6 . . ?
N6 C33 H33B 109.6 . . ?
N6 C33 C34 110.2(3) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
N7 C34 C33 116.5(3) . . ?
N7 C34 C35 121.7(4) . . ?
C35 C34 C33 121.7(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.5(4) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
N7 C38 C37 123.3(4) . . ?
N7 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
N6 C39 H39A 108.9 . . ?
N6 C39 H39B 108.9 . . ?
N6 C39 C40 113.4(3) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
N8 C40 C39 115.7(3) . . ?
N8 C40 C41 123.0(4) . . ?
C41 C40 C39 121.0(3) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.9(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(4) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 118.6(4) . . ?
C44 C43 H43 120.7 . . ?
N8 C44 C43 123.3(4) . . ?
N8 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
O3 S1 C45 102.69(19) . . ?
O4 S1 O3 115.95(19) . . ?
O4 S1 C45 102.3(2) . . ?
O5 S1 O3 114.84(18) . . ?
O5 S1 O4 115.13(19) . . ?
O5 S1 C45 103.1(2) . . ?
F1 C45 S1 110.4(3) . . ?
F2 C45 S1 111.7(3) . . ?
F2 C45 F1 107.6(4) . . ?
F3 C45 S1 112.2(3) . . ?
F3 C45 F1 106.9(4) . . ?
F3 C45 F2 107.8(4) . . ?
C46 O6 C47 107.1(5) . . ?
O6 C46 C46 109.2(4) . 2_556 ?
O6 C46 H46A 109.8 . . ?
O6 C46 H46B 109.8 . . ?
C46 C46 H46A 109.8 2_556 . ?
C46 C46 H46B 109.8 2_556 . ?
H46A C46 H46B 108.3 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_olex2_date_sample_data_collection 2018-04-28
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_kma363
_database_code_depnum_ccdc_archive 'CCDC 1891848'
loop_
_audit_author_name
_audit_author_address
'Nathan D. Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 N8 O2 Yb, C F3 O3 S, C2 H5 O'
_chemical_formula_sum            'C47 H51 F3 N8 O6 S Yb'
_chemical_formula_weight         1086.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H51.5F3N8O6SYb
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.2884(8)
_cell_length_b                   9.28670(10)
_cell_length_c                   26.8502(4)
_cell_angle_alpha                90
_cell_angle_beta                 131.202(3)
_cell_angle_gamma                90
_cell_volume                     9246.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    59044
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.2870
_cell_measurement_theta_min      3.3180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.752
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
27 1 -4 0.0330
-27 -1 4 0.0130
4 -6 2 0.0746
-4 6 -2 0.0746
-14 0 16 0.0398
14 0 -16 0.0288

_exptl_crystal_recrystallization_method 'from 1,2-dimethoxyethane/diethyl ether'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
27.2408 0.7510 -3.5078 0.3050 0.1101 0.9294
-27.2408 -0.7510 3.5078 -0.3050 -0.1101 -0.9294
3.7734 -5.7517 2.4879 0.1697 -0.9721 0.1904
-3.7734 5.7517 -2.4879 -0.1697 0.9721 -0.1904
-14.2141 0.2493 16.4931 -0.8727 -0.2486 0.3612
14.2141 -0.2493 -16.4931 0.8727 0.2486 -0.3612

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.590
_diffrn_reflns_theta_min         3.330
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  30.00   1.00    3.00    --  -37.09  57.00 150.00   84
  2  ω    -54.00  30.00   1.00    3.00    --  -37.09  57.00  90.00   84
  3  ω    -66.00  34.00   1.00    3.00    --  -37.09  19.00   0.00  100
  4  ω    -54.00  30.00   1.00    3.00    --  -37.09  57.00-120.00   84
  5  ω    -56.00  32.00   1.00    3.00    --  -37.09  38.00   0.00   88
  6  ω   -106.00  32.00   1.00    3.00    --  -37.09   0.00-120.00  138
  7  ω    -66.00  34.00   1.00    3.00    --  -37.09  19.00-120.00  100
  8  ω   -105.00 -10.00   1.00    3.00    --  -37.09 -77.00-120.00   95
  9  ω     23.00  90.00   1.00    3.00    --   37.09-125.00 -30.00   67
 10  ω     23.00  90.00   1.00    3.00    --   37.09-125.00-180.00   67
 11  ω     20.00 104.00   1.00    3.00    --   37.09  57.00  60.00   84
 12  ω     23.00  90.00   1.00    3.00    --   37.09-125.00  60.00   67
 13  ω     23.00  90.00   1.00    3.00    --   37.09-125.00 120.00   67
 14  ω     23.00  90.00   1.00    3.00    --   37.09-125.00  90.00   67
 15  ω      1.00  76.00   1.00    3.00    --   37.09 -99.00-180.00   75
 16  ω     23.00  90.00   1.00    3.00    --   37.09-125.00  30.00   67
 17  ω     23.00  90.00   1.00    3.00    --   37.09-125.00 150.00   67
 18  ω     84.00 178.00   1.00   15.00    --  111.00  77.00  90.00   94
 19  ω     44.00 129.00   1.00   15.00    --  111.00 -61.00 120.00   85
 20  ω     93.00 178.00   1.00   15.00    --  111.00  61.00 -90.00   85
 21  ω     41.00 132.00   1.00   15.00    --  111.00 -30.00 -60.00   91
 22  ω     93.00 178.00   1.00   15.00    --  111.00  61.00 -30.00   85
 23  ω     41.00 116.00   1.00   15.00    --  111.00-111.00 -60.00   75
 24  ω    100.00 178.00   1.00   15.00    --  111.00 111.00   0.00   78
 25  ω     42.00 109.00   1.00   15.00    --  111.00 -94.00 120.00   67
 26  ω     41.00 132.00   1.00   15.00    --  111.00 -30.00 120.00   91
 27  ω     94.00 178.00   1.00   15.00    --  111.00  45.00-180.00   84
 28  ω     90.00 178.00   1.00   15.00    --  111.00  30.00-120.00   88
 29  ω     44.00 129.00   1.00   15.00    --  111.00 -61.00-120.00   85
 30  ω     41.00 116.00   1.00   15.00    --  111.00-111.00-180.00   75
 31  ω     90.00 178.00   1.00   15.00    --  111.00  30.00 150.00   88
 32  ω     41.00 116.00   1.00   15.00    --  111.00-111.00  90.00   75
 33  ω     42.00 109.00   1.00   15.00    --  111.00 -94.00-150.00   67
 34  ω     41.00 116.00   1.00   15.00    --  111.00-111.00  30.00   75
 35  ω     57.00 150.00   1.00   15.00    --  111.00 178.00 120.00   93
 36  ω     43.00 128.00   1.00   15.00    --  111.00 -45.00-180.00   85
 37  ω    100.00 178.00   1.00   15.00    --  111.00 111.00-150.00   78
 38  ω    -64.00  30.00   1.00    3.00    --  -37.09  77.00 -90.00   94
 39  ω   -105.00 -10.00   1.00    3.00    --  -37.09 -77.00 -60.00   95
 40  ω   -108.00  -8.00   1.00    3.00    --  -37.09 -19.00 120.00  100
 41  ω     10.00 105.00   1.00    3.00    --   37.09  77.00  60.00   95
 42  ω      8.00 108.00   1.00    3.00    --   37.09  19.00-120.00  100
 43  ω     20.00 104.00   1.00    3.00    --   37.09  57.00 150.00   84
 44  ω     18.00 106.00   1.00    3.00    --   37.09  38.00 -30.00   88
 45  ω     18.00 106.00   1.00    3.00    --   37.09  38.00  60.00   88
 46  ω     20.00 104.00   1.00    3.00    --   37.09  57.00-120.00   84
 47  ω     10.00 105.00   1.00    3.00    --   37.09  77.00-120.00   95
 48  ω     10.00 105.00   1.00    3.00    --   37.09  77.00-180.00   95
 49  ω     10.00 105.00   1.00    3.00    --   37.09  77.00 -30.00   95
 50  ω     10.00 105.00   1.00    3.00    --   37.09  77.00  90.00   95
 51  ω     20.00 104.00   1.00    3.00    --   37.09  57.00   0.00   84
 52  ω     18.00 106.00   1.00    3.00    --   37.09  38.00-120.00   88
 53  ω     10.00 105.00   1.00    3.00    --   37.09  77.00 150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064395000
_diffrn_orient_matrix_UB_12      -0.0454712000
_diffrn_orient_matrix_UB_13      -0.0466740000
_diffrn_orient_matrix_UB_21      -0.0028987000
_diffrn_orient_matrix_UB_22      0.1584719000
_diffrn_orient_matrix_UB_23      -0.0199649000
_diffrn_orient_matrix_UB_31      0.0409378000
_diffrn_orient_matrix_UB_32      0.0183612000
_diffrn_orient_matrix_UB_33      0.0569057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9108
_reflns_number_total             9275
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         2.572
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+66.4582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0848
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C39(H39A,H39B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42),
 C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C46(H46A,H46B,
 H46C)
;
_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
Yb1 Yb 0.61944(2) 0.32794(2) 0.52619(2) 0.01091(6) Uani 1 1 d . . . . .
O1 O 0.63708(5) 0.2332(2) 0.47520(10) 0.0151(4) Uani 1 1 d . . . . .
O2 O 0.64359(5) 0.4155(2) 0.62224(10) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.69798(6) 0.2467(3) 0.56738(12) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.68553(7) 0.3081(3) 0.59685(12) 0.0139(5) Uani 1 1 d . . . . .
N3 N 0.64006(7) 0.5438(3) 0.50321(12) 0.0153(5) Uani 1 1 d . . . . .
N4 N 0.57143(6) 0.5075(3) 0.50209(12) 0.0143(5) Uani 1 1 d . . . . .
N5 N 0.57344(7) 0.4331(3) 0.40381(12) 0.0170(5) Uani 1 1 d . . . . .
N6 N 0.57247(7) 0.1388(3) 0.44181(13) 0.0207(5) Uani 1 1 d . . . . .
N7 N 0.58233(7) 0.2076(3) 0.55606(14) 0.0201(5) Uani 1 1 d . . . . .
N8 N 0.63797(7) 0.0742(3) 0.57302(12) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.67420(8) 0.4422(3) 0.68218(14) 0.0140(5) Uani 1 1 d . . . . .
C2 C 0.67411(9) 0.5088(3) 0.72938(15) 0.0185(6) Uani 1 1 d . . . . .
H2 H 0.652172 0.529905 0.717991 0.022 Uiso 1 1 calc R . . . .
C3 C 0.70573(9) 0.5434(3) 0.79198(15) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.704758 0.589092 0.821599 0.026 Uiso 1 1 calc R . . . .
C4 C 0.73907(9) 0.5107(3) 0.81129(15) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.760362 0.534744 0.853344 0.027 Uiso 1 1 calc R . . . .
C5 C 0.73985(8) 0.4416(3) 0.76649(15) 0.0200(6) Uani 1 1 d . . . . .
H5 H 0.762007 0.417104 0.779450 0.024 Uiso 1 1 calc R . . . .
C6 C 0.70818(8) 0.4076(3) 0.70217(14) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.71189(8) 0.3407(3) 0.65825(15) 0.0164(6) Uani 1 1 d . . . . .
H7 H 0.735115 0.319339 0.675553 0.020 Uiso 1 1 calc R . . . .
C8 C 0.67076(8) 0.2128(3) 0.50557(14) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.67988(8) 0.1424(3) 0.46843(14) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.65272(8) 0.1052(4) 0.40227(15) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.628960 0.130004 0.380538 0.024 Uiso 1 1 calc R . . . .
C11 C 0.66071(8) 0.0312(4) 0.36823(15) 0.0211(6) Uani 1 1 d . . . . .
H11 H 0.642118 0.007547 0.323992 0.025 Uiso 1 1 calc R . . . .
C12 C 0.69593(8) -0.0082(3) 0.39890(15) 0.0181(6) Uani 1 1 d . . . . .
C13 C 0.72317(8) 0.0355(4) 0.46470(15) 0.0206(6) Uani 1 1 d . . . . .
H13 H 0.747051 0.014501 0.485896 0.025 Uiso 1 1 calc R . . . .
C14 C 0.71552(8) 0.1088(3) 0.49893(15) 0.0189(6) Uani 1 1 d . . . . .
H14 H 0.734204 0.136001 0.542614 0.023 Uiso 1 1 calc R . . . .
C15 C 0.70558(9) -0.0959(4) 0.36413(16) 0.0213(6) Uani 1 1 d . . . . .
C16 C 0.67237(10) -0.1387(4) 0.29360(17) 0.0292(7) Uani 1 1 d . . . . .
H16A H 0.656493 -0.195394 0.294722 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.679755 -0.194018 0.274102 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.660024 -0.053538 0.267721 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.73080(10) -0.0074(4) 0.36127(18) 0.0297(8) Uani 1 1 d . . . . .
H17A H 0.719169 0.081148 0.338123 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.736354 -0.061312 0.338463 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.752669 0.013405 0.405449 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.72473(10) -0.2353(4) 0.40354(18) 0.0297(7) Uani 1 1 d . . . . .
H18A H 0.746446 -0.211566 0.447442 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.730605 -0.291605 0.381770 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.709082 -0.289782 0.405991 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.66754(8) 0.6273(3) 0.55190(16) 0.0186(6) Uani 1 1 d . . . . .
H19 H 0.676700 0.612551 0.594816 0.022 Uiso 1 1 calc R . . . .
C20 C 0.68284(9) 0.7341(4) 0.54123(18) 0.0251(7) Uani 1 1 d . . . . .
H20 H 0.701697 0.790085 0.576128 0.030 Uiso 1 1 calc R . . . .
C21 C 0.66949(10) 0.7556(4) 0.47766(19) 0.0298(8) Uani 1 1 d . . . . .
H21 H 0.679442 0.825503 0.469050 0.036 Uiso 1 1 calc R . . . .
C22 C 0.64105(10) 0.6715(4) 0.42702(18) 0.0263(7) Uani 1 1 d . . . . .
H22 H 0.631474 0.685090 0.383774 0.032 Uiso 1 1 calc R . . . .
C23 C 0.62686(8) 0.5663(3) 0.44122(15) 0.0178(6) Uani 1 1 d . . . . .
C24 C 0.59586(8) 0.4725(3) 0.38734(15) 0.0187(6) Uani 1 1 d . . . . .
H24A H 0.581276 0.523716 0.345517 0.022 Uiso 1 1 calc R . . . .
H24B H 0.605077 0.385895 0.382781 0.022 Uiso 1 1 calc R . . . .
C25 C 0.55428(8) 0.5642(4) 0.39700(15) 0.0202(6) Uani 1 1 d . . . . .
H25A H 0.531870 0.572253 0.351487 0.024 Uiso 1 1 calc R . . . .
H25B H 0.568900 0.647674 0.406751 0.024 Uiso 1 1 calc R . . . .
C26 C 0.54608(8) 0.5649(3) 0.44162(14) 0.0163(6) Uani 1 1 d . . . . .
C27 C 0.51568(8) 0.6349(3) 0.42303(16) 0.0207(6) Uani 1 1 d . . . . .
H27 H 0.498108 0.669189 0.380098 0.025 Uiso 1 1 calc R . . . .
C28 C 0.51201(9) 0.6527(3) 0.46957(17) 0.0229(7) Uani 1 1 d . . . . .
H28 H 0.491766 0.697982 0.458222 0.027 Uiso 1 1 calc R . . . .
C29 C 0.53891(9) 0.6022(3) 0.53310(16) 0.0203(6) Uani 1 1 d . . . . .
H29 H 0.537733 0.616991 0.565895 0.024 Uiso 1 1 calc R . . . .
C30 C 0.56765(8) 0.5291(3) 0.54685(15) 0.0177(6) Uani 1 1 d . . . . .
H30 H 0.585337 0.492798 0.589350 0.021 Uiso 1 1 calc R . . . .
C31 C 0.54481(9) 0.3271(4) 0.35555(16) 0.0239(7) Uani 1 1 d . . . . .
H31A H 0.536349 0.347510 0.311877 0.029 Uiso 1 1 calc R . . . .
H31B H 0.524555 0.338163 0.353611 0.029 Uiso 1 1 calc R . . . .
C32 C 0.55802(9) 0.1752(4) 0.37381(16) 0.0232(7) Uani 1 1 d . . . . .
H32A H 0.576850 0.161657 0.371947 0.028 Uiso 1 1 calc R . . . .
H32B H 0.538365 0.110351 0.341992 0.028 Uiso 1 1 calc R . . . .
C33 C 0.54271(9) 0.1250(4) 0.44200(17) 0.0260(7) Uani 1 1 d . . . . .
H33A H 0.528706 0.039817 0.417173 0.031 Uiso 1 1 calc R . . . .
H33B H 0.526933 0.207914 0.419914 0.031 Uiso 1 1 calc R . . . .
C34 C 0.55593(8) 0.1144(3) 0.51076(17) 0.0227(7) Uani 1 1 d . . . . .
C35 C 0.54182(9) 0.0148(4) 0.52681(19) 0.0279(7) Uani 1 1 d . . . . .
H35 H 0.523949 -0.048855 0.494894 0.033 Uiso 1 1 calc R . . . .
C36 C 0.55431(10) 0.0105(4) 0.5898(2) 0.0318(8) Uani 1 1 d . . . . .
H36 H 0.545235 -0.056482 0.601339 0.038 Uiso 1 1 calc R . . . .
C37 C 0.58067(10) 0.1073(4) 0.63609(18) 0.0293(8) Uani 1 1 d . . . . .
H37 H 0.589211 0.108450 0.678982 0.035 Uiso 1 1 calc R . . . .
C38 C 0.59410(9) 0.2029(4) 0.61713(18) 0.0262(7) Uani 1 1 d . . . . .
H38 H 0.612167 0.266558 0.648557 0.031 Uiso 1 1 calc R . . . .
C39 C 0.59103(9) -0.0005(3) 0.45964(16) 0.0236(7) Uani 1 1 d . . . . .
H39A H 0.604939 -0.000899 0.445870 0.028 Uiso 1 1 calc R . . . .
H39B H 0.573113 -0.076267 0.435545 0.028 Uiso 1 1 calc R . . . .
C40 C 0.61562(8) -0.0329(3) 0.53203(15) 0.0174(6) Uani 1 1 d . . . . .
C41 C 0.61598(10) -0.1662(3) 0.55534(18) 0.0242(7) Uani 1 1 d . . . . .
H41 H 0.599929 -0.237436 0.525825 0.029 Uiso 1 1 calc R . . . .
C42 C 0.64017(10) -0.1935(4) 0.62241(19) 0.0276(7) Uani 1 1 d . . . . .
H42 H 0.640506 -0.282372 0.638752 0.033 Uiso 1 1 calc R . . . .
C43 C 0.66391(9) -0.0859(4) 0.66487(17) 0.0238(7) Uani 1 1 d . . . . .
H43 H 0.680945 -0.101491 0.710306 0.029 Uiso 1 1 calc R . . . .
C44 C 0.66174(8) 0.0459(4) 0.63812(15) 0.0203(6) Uani 1 1 d . . . . .
H44 H 0.677596 0.118464 0.666821 0.024 Uiso 1 1 calc R . . . .
S1 S 0.44468(2) 0.34274(9) 0.28525(4) 0.02470(17) Uani 1 1 d . . . . .
F1 F 0.41157(8) 0.5159(3) 0.30713(13) 0.0524(7) Uani 1 1 d . . . . .
F2 F 0.38023(6) 0.4601(4) 0.20372(12) 0.0565(8) Uani 1 1 d . . . . .
F3 F 0.38701(7) 0.3035(3) 0.27029(15) 0.0569(7) Uani 1 1 d . . . . .
O3 O 0.46517(7) 0.2889(3) 0.35192(12) 0.0320(6) Uani 1 1 d . . . . .
O4 O 0.43094(8) 0.2370(3) 0.23440(13) 0.0394(6) Uani 1 1 d . . . . .
O5 O 0.45929(7) 0.4706(3) 0.28025(12) 0.0333(6) Uani 1 1 d . . . . .
C45 C 0.40385(10) 0.4097(5) 0.26531(19) 0.0366(9) Uani 1 1 d . . . . .
O6 O 0.48511(16) -0.1014(6) 0.2823(3) 0.1071(17) Uani 1 1 d . . . . .
C46 C 0.45171(17) -0.0972(8) 0.2673(4) 0.0788(19) Uani 1 1 d . . . . .
H46A H 0.432388 -0.108952 0.220539 0.118 Uiso 1 1 calc GR . . . .
H46B H 0.449221 -0.006188 0.280958 0.118 Uiso 1 1 calc GR . . . .
H46C H 0.450876 -0.173482 0.290421 0.118 Uiso 1 1 calc GR . . . .
C47 C 0.48116(15) -0.1981(5) 0.2455(2) 0.0565(13) Uani 1 1 d . . . . .
H47A H 0.459910 -0.179278 0.199770 0.068 Uiso 1 1 calc R . . . .
H47B H 0.478269 -0.290989 0.258070 0.068 Uiso 1 1 calc 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
Yb1 O1 2.2303(19) . ?
Yb1 O2 2.1644(19) . ?
Yb1 N2 2.470(2) . ?
Yb1 N3 2.502(2) . ?
Yb1 N4 2.604(2) . ?
Yb1 N5 2.660(2) . ?
Yb1 N6 2.582(3) . ?
Yb1 N7 2.678(3) . ?
Yb1 N8 2.541(2) . ?
Yb1 C8 3.113(3) . ?
O1 C8 1.294(3) . ?
O2 C1 1.315(3) . ?
N1 N2 1.403(3) . ?
N1 C8 1.312(4) . ?
N2 C7 1.294(4) . ?
N3 C19 1.346(4) . ?
N3 C23 1.345(4) . ?
N4 C26 1.345(4) . ?
N4 C30 1.347(4) . ?
N5 C24 1.481(4) . ?
N5 C25 1.476(4) . ?
N5 C31 1.494(4) . ?
N6 C32 1.497(4) . ?
N6 C33 1.476(4) . ?
N6 C39 1.471(4) . ?
N7 C34 1.355(4) . ?
N7 C38 1.332(5) . ?
N8 C40 1.347(4) . ?
N8 C44 1.341(4) . ?
C1 C2 1.413(4) . ?
C1 C6 1.418(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(4) . ?
C6 C7 1.447(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.488(4) . ?
C9 C10 1.391(4) . ?
C9 C14 1.399(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(4) . ?
C12 C13 1.401(4) . ?
C12 C15 1.532(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.529(5) . ?
C15 C17 1.534(5) . ?
C15 C18 1.540(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(4) . ?
C23 C24 1.508(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.495(4) . ?
C26 C27 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.495(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.503(5) . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.367(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.495(4) . ?
C40 C41 1.383(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(5) . ?
C44 H44 0.9300 . ?
S1 O3 1.447(2) . ?
S1 O4 1.438(3) . ?
S1 O5 1.440(3) . ?
S1 C45 1.817(4) . ?
F1 C45 1.347(5) . ?
F2 C45 1.332(4) . ?
F3 C45 1.351(5) . ?
O6 C46 1.415(8) . ?
O6 C47 1.252(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C47 1.708(12) 2_655 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 N2 65.92(7) . . ?
O1 Yb1 N3 77.22(8) . . ?
O1 Yb1 N4 139.30(7) . . ?
O1 Yb1 N5 75.30(7) . . ?
O1 Yb1 N6 71.31(8) . . ?
O1 Yb1 N7 129.68(8) . . ?
O1 Yb1 N8 77.25(8) . . ?
O1 Yb1 C8 20.66(7) . . ?
O2 Yb1 O1 138.50(7) . . ?
O2 Yb1 N2 72.59(8) . . ?
O2 Yb1 N3 89.94(8) . . ?
O2 Yb1 N4 75.65(8) . . ?
O2 Yb1 N5 133.33(8) . . ?
O2 Yb1 N6 140.58(8) . . ?
O2 Yb1 N7 75.41(8) . . ?
O2 Yb1 N8 91.29(8) . . ?
O2 Yb1 C8 117.86(8) . . ?
N2 Yb1 N3 72.82(8) . . ?
N2 Yb1 N4 139.58(8) . . ?
N2 Yb1 N5 126.56(8) . . ?
N2 Yb1 N6 126.14(8) . . ?
N2 Yb1 N7 123.66(8) . . ?
N2 Yb1 N8 71.85(8) . . ?
N2 Yb1 C8 45.26(8) . . ?
N3 Yb1 N4 82.88(8) . . ?
N3 Yb1 N5 63.59(8) . . ?
N3 Yb1 N6 127.13(8) . . ?
N3 Yb1 N7 151.28(8) . . ?
N3 Yb1 N8 142.49(8) . . ?
N3 Yb1 C8 73.83(8) . . ?
N4 Yb1 N5 64.05(8) . . ?
N4 Yb1 N7 69.72(8) . . ?
N4 Yb1 C8 152.55(7) . . ?
N5 Yb1 N7 109.19(8) . . ?
N5 Yb1 C8 92.15(8) . . ?
N6 Yb1 N4 94.28(8) . . ?
N6 Yb1 N5 67.91(8) . . ?
N6 Yb1 N7 65.44(9) . . ?
N6 Yb1 C8 88.53(8) . . ?
N7 Yb1 C8 134.85(8) . . ?
N8 Yb1 N4 133.50(8) . . ?
N8 Yb1 N5 133.46(8) . . ?
N8 Yb1 N6 68.01(8) . . ?
N8 Yb1 N7 63.80(8) . . ?
N8 Yb1 C8 72.56(8) . . ?
C8 O1 Yb1 121.87(18) . . ?
C1 O2 Yb1 144.72(19) . . ?
C8 N1 N2 110.4(2) . . ?
N1 N2 Yb1 116.27(17) . . ?
C7 N2 Yb1 132.1(2) . . ?
C7 N2 N1 111.6(2) . . ?
C19 N3 Yb1 122.3(2) . . ?
C23 N3 Yb1 119.0(2) . . ?
C23 N3 C19 118.0(3) . . ?
C26 N4 Yb1 121.55(19) . . ?
C26 N4 C30 117.0(3) . . ?
C30 N4 Yb1 120.70(19) . . ?
C24 N5 Yb1 105.25(17) . . ?
C24 N5 C31 111.6(2) . . ?
C25 N5 Yb1 114.25(17) . . ?
C25 N5 C24 107.6(2) . . ?
C25 N5 C31 105.9(2) . . ?
C31 N5 Yb1 112.26(18) . . ?
C32 N6 Yb1 110.36(18) . . ?
C33 N6 Yb1 112.01(19) . . ?
C33 N6 C32 110.4(3) . . ?
C39 N6 Yb1 107.88(18) . . ?
C39 N6 C32 106.8(3) . . ?
C39 N6 C33 109.2(3) . . ?
C34 N7 Yb1 116.1(2) . . ?
C38 N7 Yb1 123.6(2) . . ?
C38 N7 C34 117.8(3) . . ?
C40 N8 Yb1 116.50(19) . . ?
C44 N8 Yb1 123.2(2) . . ?
C44 N8 C40 117.5(3) . . ?
O2 C1 C2 120.1(3) . . ?
O2 C1 C6 122.5(3) . . ?
C2 C1 C6 117.4(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 122.7(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 117.7(3) . . ?
N2 C7 C6 125.4(3) . . ?
N2 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
O1 C8 Yb1 37.47(13) . . ?
O1 C8 N1 125.5(3) . . ?
O1 C8 C9 118.1(3) . . ?
N1 C8 Yb1 88.06(17) . . ?
N1 C8 C9 116.4(3) . . ?
C9 C8 Yb1 155.4(2) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C14 118.2(3) . . ?
C14 C9 C8 121.5(3) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 C15 123.1(3) . . ?
C13 C12 C15 119.9(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C12 C15 C17 109.4(3) . . ?
C12 C15 C18 108.9(3) . . ?
C16 C15 C12 112.6(3) . . ?
C16 C15 C17 108.6(3) . . ?
C16 C15 C18 107.7(3) . . ?
C17 C15 C18 109.6(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19 118.4 . . ?
N3 C19 C20 123.2(3) . . ?
C20 C19 H19 118.4 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(3) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
N3 C23 C22 121.8(3) . . ?
N3 C23 C24 117.1(3) . . ?
C22 C23 C24 121.1(3) . . ?
N5 C24 C23 109.9(2) . . ?
N5 C24 H24A 109.7 . . ?
N5 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N5 C25 H25A 108.9 . . ?
N5 C25 H25B 108.9 . . ?
N5 C25 C26 113.2(2) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N4 C26 C25 116.0(3) . . ?
N4 C26 C27 122.9(3) . . ?
C27 C26 C25 120.7(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(3) . . ?
C30 C29 H29 120.7 . . ?
N4 C30 C29 123.6(3) . . ?
N4 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N5 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 . . ?
N5 C31 C32 112.3(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
N6 C32 H32A 109.3 . . ?
N6 C32 H32B 109.3 . . ?
C31 C32 N6 111.6(3) . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N6 C33 H33A 109.1 . . ?
N6 C33 H33B 109.1 . . ?
N6 C33 C34 112.5(3) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
N7 C34 C33 116.4(3) . . ?
N7 C34 C35 122.0(3) . . ?
C35 C34 C33 121.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.9(3) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
N7 C38 C37 123.1(3) . . ?
N7 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
N6 C39 H39A 108.9 . . ?
N6 C39 H39B 108.9 . . ?
N6 C39 C40 113.5(3) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
N8 C40 C39 116.1(3) . . ?
N8 C40 C41 122.1(3) . . ?
C41 C40 C39 121.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.4(3) . . ?
C44 C43 H43 120.8 . . ?
N8 C44 C43 123.4(3) . . ?
N8 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
O3 S1 C45 102.57(16) . . ?
O4 S1 O3 116.56(18) . . ?
O4 S1 O5 115.21(17) . . ?
O4 S1 C45 102.49(19) . . ?
O5 S1 O3 114.58(16) . . ?
O5 S1 C45 102.43(19) . . ?
F1 C45 S1 110.8(3) . . ?
F1 C45 F3 107.8(3) . . ?
F2 C45 S1 112.3(3) . . ?
F2 C45 F1 108.2(4) . . ?
F2 C45 F3 106.7(3) . . ?
F3 C45 S1 110.8(3) . . ?
C47 O6 C46 104.4(6) . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O6 C47 C47 107.4(5) . 2_655 ?
O6 C47 H47A 110.2 . . ?
O6 C47 H47B 110.2 . . ?
C47 C47 H47A 110.2 2_655 . ?
C47 C47 H47B 110.2 2_655 . ?
H47A C47 H47B 108.5 . . ?

_olex2_date_sample_data_collection 2018-12-15
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_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 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.878

