# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s4388ma
_database_code_depnum_ccdc_archive 'CCDC 2015503'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Yb2(HMeQ)4(NO3)6]'
_chemical_formula_moiety         'C40 H36 N10 O22 Yb2'
_chemical_formula_sum            'C40 H36 N10 O22 Yb2'
_chemical_formula_weight         1354.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5837(3)
_cell_length_b                   18.0968(5)
_cell_length_c                   12.3473(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.098(2)
_cell_angle_gamma                90
_cell_volume                     2220.88(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      4.53
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    8.468
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.676444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12734
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.130
_diffrn_reflns_theta_min         4.529
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3651
_reflns_number_total             4305
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7089(4) 0.04222(19) 0.4465(2) 0.0103(7) Uani 1 1 d . . . . .
C2 C 0.7476(4) 0.11730(19) 0.4515(2) 0.0103(7) Uani 1 1 d . . . . .
C3 C 0.7082(4) 0.2412(2) 0.5015(3) 0.0171(8) Uani 1 1 d . . . . .
C4 C 0.8078(4) 0.2666(2) 0.4583(3) 0.0193(8) Uani 1 1 d . . . . .
H4 H 0.826625 0.317931 0.458833 0.023 Uiso 1 1 calc R . . . .
C5 C 0.8769(4) 0.2180(2) 0.4162(3) 0.0198(8) Uani 1 1 d . . . . .
H5 H 0.944583 0.236032 0.388628 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8510(4) 0.1416(2) 0.4122(3) 0.0141(7) Uani 1 1 d . . . . .
C7 C 0.9212(4) 0.0881(2) 0.3717(3) 0.0179(8) Uani 1 1 d . . . . .
H7 H 0.990818 0.102789 0.344191 0.021 Uiso 1 1 calc R . . . .
C8 C 0.8883(4) 0.0147(2) 0.3723(3) 0.0194(8) Uani 1 1 d . . . . .
H8 H 0.938141 -0.021317 0.347934 0.023 Uiso 1 1 calc R . . . .
C9 C 0.7818(4) -0.0080(2) 0.4086(3) 0.0118(7) Uani 1 1 d . . . . .
H9 H 0.759904 -0.058972 0.406769 0.014 Uiso 1 1 calc R . . . .
C10 C 0.6305(4) 0.2901(2) 0.5527(3) 0.0227(9) Uani 1 1 d . . . . .
H10A H 0.555282 0.312314 0.490903 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.689439 0.329163 0.597698 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.595689 0.260889 0.603105 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.5029(4) 0.16185(19) 0.2199(3) 0.0111(7) Uani 1 1 d . . . . .
C12 C 0.5973(4) 0.1482(2) 0.1627(3) 0.0110(7) Uani 1 1 d . . . . .
C13 C 0.7093(4) 0.0553(2) 0.0912(3) 0.0157(8) Uani 1 1 d . . . . .
C14 C 0.7842(4) 0.1102(2) 0.0614(3) 0.0186(8) Uani 1 1 d . . . . .
H14 H 0.848864 0.096776 0.027310 0.022 Uiso 1 1 calc R . . . .
C15 C 0.7655(4) 0.1825(2) 0.0806(3) 0.0174(8) Uani 1 1 d . . . . .
H15 H 0.817951 0.218993 0.060331 0.021 Uiso 1 1 calc R . . . .
C16 C 0.6686(4) 0.2048(2) 0.1306(3) 0.0141(7) Uani 1 1 d . . . . .
C17 C 0.6425(4) 0.2790(2) 0.1528(3) 0.0182(8) Uani 1 1 d . . . . .
H17 H 0.688227 0.318417 0.131336 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5502(4) 0.2932(2) 0.2059(3) 0.0161(8) Uani 1 1 d . . . . .
H18 H 0.532661 0.342989 0.220466 0.019 Uiso 1 1 calc R . . . .
C19 C 0.4807(4) 0.23588(19) 0.2395(3) 0.0143(7) Uani 1 1 d . . . . .
H19 H 0.417783 0.247988 0.276042 0.017 Uiso 1 1 calc R . . . .
C20 C 0.7212(4) -0.0251(2) 0.0721(3) 0.0195(8) Uani 1 1 d . . . . .
H20A H 0.673386 -0.053048 0.114009 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.816394 -0.039304 0.100088 0.029 Uiso 1 1 calc GR . . . .
H20C H 0.681793 -0.036038 -0.010524 0.029 Uiso 1 1 calc GR . . . .
N3 N 0.4888(3) -0.10682(17) 0.2652(2) 0.0137(6) Uani 1 1 d . . . . .
N5 N 0.2593(3) 0.15547(17) 0.3763(2) 0.0155(6) Uani 1 1 d . . . . .
N4 N 0.1427(3) -0.04580(17) 0.2004(2) 0.0139(6) Uani 1 1 d . . . . .
N1 N 0.6824(3) 0.16861(16) 0.4959(2) 0.0115(6) Uani 1 1 d . . . . .
H4A H 0.622(5) 0.156(3) 0.518(4) 0.014 Uiso 1 1 d R . . . .
N2 N 0.6212(3) 0.07645(17) 0.1409(2) 0.0123(6) Uani 1 1 d . . . . .
H5A H 0.588(5) 0.043(3) 0.161(4) 0.015 Uiso 1 1 d R . . . .
O3 O 0.4165(3) -0.11229(14) 0.32852(19) 0.0152(5) Uani 1 1 d . . . . .
O2 O 0.5038(3) -0.04114(14) 0.2349(2) 0.0148(5) Uani 1 1 d . . . . .
O4 O 0.5401(3) -0.15993(16) 0.2361(3) 0.0270(7) Uani 1 1 d . . . . .
O10 O 0.2110(4) 0.21680(17) 0.3738(2) 0.0321(8) Uani 1 1 d . . . . .
O8 O 0.1997(3) 0.10557(14) 0.3057(2) 0.0173(5) Uani 1 1 d . . . . .
O9 O 0.3738(3) 0.13755(14) 0.44964(19) 0.0162(5) Uani 1 1 d . . . . .
O5 O 0.2262(3) -0.01213(14) 0.16403(19) 0.0148(5) Uani 1 1 d . . . . .
O6 O 0.1708(3) -0.04644(14) 0.3093(2) 0.0148(5) Uani 1 1 d . . . . .
O7 O 0.0429(3) -0.07591(17) 0.1345(2) 0.0228(6) Uani 1 1 d . . . . .
O1 O 0.6022(2) 0.02384(13) 0.47712(17) 0.0088(5) Uani 1 1 d . . . . .
O11 O 0.4442(3) 0.10525(14) 0.24782(19) 0.0127(5) Uani 1 1 d . . . . .
Yb1 Yb 0.38433(2) 0.02159(2) 0.34626(2) 0.00796(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(5) . ?
C1 C9 1.374(5) . ?
C1 O1 1.350(4) . ?
C2 C6 1.412(5) . ?
C2 N1 1.378(5) . ?
C3 C4 1.412(6) . ?
C3 C10 1.487(5) . ?
C3 N1 1.339(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(5) . ?
C6 C7 1.413(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.430(5) . ?
C11 C19 1.395(5) . ?
C11 O11 1.304(4) . ?
C12 C16 1.408(5) . ?
C12 N2 1.367(5) . ?
C13 C14 1.397(5) . ?
C13 C20 1.486(5) . ?
C13 N2 1.337(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.357(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.425(5) . ?
C16 C17 1.417(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 O3 1.272(4) . ?
N3 O2 1.272(4) . ?
N3 O4 1.217(4) . ?
N3 Yb1 2.896(3) . ?
N5 O10 1.218(4) . ?
N5 O8 1.263(4) . ?
N5 O9 1.280(4) . ?
N5 Yb1 2.845(3) . ?
N4 O5 1.276(4) . ?
N4 O6 1.273(4) . ?
N4 O7 1.218(4) . ?
N4 Yb1 2.847(3) . ?
N1 H4A 0.81(4) . ?
N2 H5A 0.79(5) . ?
O3 Yb1 2.467(3) . ?
O2 Yb1 2.444(2) . ?
O8 Yb1 2.389(3) . ?
O9 Yb1 2.478(2) . ?
O5 Yb1 2.376(2) . ?
O6 Yb1 2.474(3) . ?
O1 Yb1 2.317(2) . ?
O1 Yb1 2.289(2) 3_656 ?
O11 Yb1 2.168(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C1 C2 117.5(3) . . ?
O1 C1 C2 118.8(3) . . ?
O1 C1 C9 123.7(3) . . ?
C6 C2 C1 122.1(3) . . ?
N1 C2 C1 119.2(3) . . ?
N1 C2 C6 118.7(3) . . ?
C4 C3 C10 124.1(3) . . ?
N1 C3 C4 117.7(4) . . ?
N1 C3 C10 118.2(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C2 C6 C7 118.1(3) . . ?
C5 C6 C2 117.4(4) . . ?
C5 C6 C7 124.5(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C1 C9 C8 121.3(3) . . ?
C1 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C11 C12 116.1(3) . . ?
O11 C11 C12 118.2(3) . . ?
O11 C11 C19 125.8(3) . . ?
C16 C12 C11 123.1(3) . . ?
N2 C12 C11 118.0(3) . . ?
N2 C12 C16 118.8(3) . . ?
C14 C13 C20 124.6(4) . . ?
N2 C13 C14 117.7(4) . . ?
N2 C13 C20 117.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C12 C16 C15 116.9(3) . . ?
C12 C16 C17 118.4(3) . . ?
C17 C16 C15 124.7(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C11 C19 C18 121.2(4) . . ?
C11 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 N3 O2 114.6(3) . . ?
O3 N3 Yb1 57.87(16) . . ?
O2 N3 Yb1 56.85(16) . . ?
O4 N3 O3 122.9(3) . . ?
O4 N3 O2 122.5(3) . . ?
O4 N3 Yb1 176.0(3) . . ?
O10 N5 O8 121.9(3) . . ?
O10 N5 O9 122.4(3) . . ?
O10 N5 Yb1 169.3(3) . . ?
O8 N5 O9 115.7(3) . . ?
O8 N5 Yb1 56.33(17) . . ?
O9 N5 Yb1 60.47(16) . . ?
O5 N4 Yb1 55.77(15) . . ?
O6 N4 O5 115.9(3) . . ?
O6 N4 Yb1 60.18(17) . . ?
O7 N4 O5 121.6(3) . . ?
O7 N4 O6 122.4(3) . . ?
O7 N4 Yb1 176.7(3) . . ?
C2 N1 H4A 120(3) . . ?
C3 N1 C2 124.1(3) . . ?
C3 N1 H4A 116(3) . . ?
C12 N2 H5A 122(3) . . ?
C13 N2 C12 124.7(3) . . ?
C13 N2 H5A 113(3) . . ?
N3 O3 Yb1 96.25(19) . . ?
N3 O2 Yb1 97.31(19) . . ?
N5 O8 Yb1 97.6(2) . . ?
N5 O9 Yb1 92.82(18) . . ?
N4 O5 Yb1 97.87(17) . . ?
N4 O6 Yb1 93.31(19) . . ?
C1 O1 Yb1 124.81(19) . 3_656 ?
C1 O1 Yb1 122.48(18) . . ?
Yb1 O1 Yb1 112.31(10) 3_656 . ?
C11 O11 Yb1 162.6(2) . . ?
N5 Yb1 N3 168.03(8) . . ?
N5 Yb1 N4 95.18(9) . . ?
N4 Yb1 N3 78.71(9) . . ?
O3 Yb1 N3 25.88(8) . . ?
O3 Yb1 N5 158.83(9) . . ?
O3 Yb1 N4 69.18(9) . . ?
O3 Yb1 O9 155.41(7) . . ?
O3 Yb1 O6 68.91(9) . . ?
O2 Yb1 N3 25.84(8) . . ?
O2 Yb1 N5 145.33(8) . . ?
O2 Yb1 N4 88.36(9) . . ?
O2 Yb1 O3 51.68(8) . . ?
O2 Yb1 O9 143.75(9) . . ?
O2 Yb1 O6 106.35(8) . . ?
O8 Yb1 N3 145.08(8) . . ?
O8 Yb1 N5 26.11(9) . . ?
O8 Yb1 N4 69.37(9) . . ?
O8 Yb1 O3 137.24(9) . . ?
O8 Yb1 O2 136.19(8) . . ?
O8 Yb1 O9 52.48(8) . . ?
O8 Yb1 O6 69.42(9) . . ?
O9 Yb1 N3 161.37(9) . . ?
O9 Yb1 N5 26.71(9) . . ?
O9 Yb1 N4 119.92(9) . . ?
O5 Yb1 N3 72.22(9) . . ?
O5 Yb1 N5 97.72(9) . . ?
O5 Yb1 N4 26.36(8) . . ?
O5 Yb1 O3 74.78(8) . . ?
O5 Yb1 O2 71.35(9) . . ?
O5 Yb1 O8 72.89(9) . . ?
O5 Yb1 O9 124.29(9) . . ?
O5 Yb1 O6 52.87(8) . . ?
O6 Yb1 N3 88.27(9) . . ?
O6 Yb1 N5 90.67(9) . . ?
O6 Yb1 N4 26.52(8) . . ?
O6 Yb1 O9 108.45(9) . . ?
O1 Yb1 N3 81.30(8) . . ?
O1 Yb1 N3 97.75(8) 3_656 . ?
O1 Yb1 N5 106.86(9) . . ?
O1 Yb1 N5 93.52(8) 3_656 . ?
O1 Yb1 N4 155.64(9) . . ?
O1 Yb1 N4 101.37(8) 3_656 . ?
O1 Yb1 O3 76.50(8) 3_656 . ?
O1 Yb1 O3 86.82(8) . . ?
O1 Yb1 O2 79.46(8) . . ?
O1 Yb1 O2 119.62(8) 3_656 . ?
O1 Yb1 O8 132.95(8) . . ?
O1 Yb1 O8 101.95(8) 3_656 . ?
O1 Yb1 O9 80.57(8) . . ?
O1 Yb1 O9 79.20(8) 3_656 . ?
O1 Yb1 O5 150.80(8) . . ?
O1 Yb1 O5 127.09(8) 3_656 . ?
O1 Yb1 O6 75.58(8) 3_656 . ?
O1 Yb1 O6 139.84(8) . . ?
O1 Yb1 O1 67.69(10) 3_656 . ?
O11 Yb1 N3 98.44(9) . . ?
O11 Yb1 N5 73.55(9) . . ?
O11 Yb1 N4 108.46(9) . . ?
O11 Yb1 O3 124.07(8) . . ?
O11 Yb1 O2 72.64(9) . . ?
O11 Yb1 O8 79.26(9) . . ?
O11 Yb1 O9 76.76(9) . . ?
O11 Yb1 O5 83.96(9) . . ?
O11 Yb1 O6 131.94(9) . . ?
O11 Yb1 O1 148.27(9) . 3_656 ?
O11 Yb1 O1 88.07(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10A O7 0.98 2.54 3.417(5) 148.6 2 yes
C14 H14 O7 0.95 2.65 3.553(5) 159.1 3_655 yes
C20 H20B O7 0.98 2.38 3.350(5) 170.3 1_655 yes
C20 H20C O5 0.98 2.56 3.221(4) 124.5 3_655 yes
N1 H4A O3 0.81(4) 2.22(4) 2.897(4) 142(4) 3_656 yes
N1 H4A O9 0.81(4) 2.49(5) 3.166(4) 142(4) . yes
N2 H5A O2 0.79(5) 2.12(5) 2.900(4) 173(4) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C6 C5 177.1(3) . . . . ?
C1 C2 C6 C7 -2.9(5) . . . . ?
C1 C2 N1 C3 -178.0(3) . . . . ?
C2 C1 C9 C8 -2.0(5) . . . . ?
C2 C1 O1 Yb1 89.4(3) . . . . ?
C2 C1 O1 Yb1 -98.5(3) . . . 3_656 ?
C2 C6 C7 C8 -0.5(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C3 N1 C2 0.5(5) . . . . ?
C4 C5 C6 C2 1.5(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C6 C2 N1 C3 1.9(5) . . . . ?
C6 C7 C8 C9 2.5(5) . . . . ?
C7 C8 C9 C1 -1.2(5) . . . . ?
C9 C1 C2 C6 4.1(5) . . . . ?
C9 C1 C2 N1 -176.0(3) . . . . ?
C9 C1 O1 Yb1 -89.5(3) . . . . ?
C9 C1 O1 Yb1 82.6(3) . . . 3_656 ?
C10 C3 C4 C5 178.0(3) . . . . ?
C10 C3 N1 C2 -179.5(3) . . . . ?
C11 C12 C16 C15 176.2(3) . . . . ?
C11 C12 C16 C17 -2.1(5) . . . . ?
C11 C12 N2 C13 -178.0(3) . . . . ?
C12 C11 C19 C18 -1.1(5) . . . . ?
C12 C11 O11 Yb1 110.9(7) . . . . ?
C12 C16 C17 C18 0.8(5) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 N2 C12 1.3(5) . . . . ?
C14 C15 C16 C12 2.2(5) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C16 C12 N2 C13 0.4(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C11 -0.1(5) . . . . ?
C19 C11 C12 C16 2.2(5) . . . . ?
C19 C11 C12 N2 -179.5(3) . . . . ?
C19 C11 O11 Yb1 -70.0(9) . . . . ?
C20 C13 C14 C15 179.1(3) . . . . ?
C20 C13 N2 C12 -179.0(3) . . . . ?
N1 C2 C6 C5 -2.8(4) . . . . ?
N1 C2 C6 C7 177.2(3) . . . . ?
N1 C3 C4 C5 -1.9(5) . . . . ?
N2 C12 C16 C15 -2.1(5) . . . . ?
N2 C12 C16 C17 179.6(3) . . . . ?
N2 C13 C14 C15 -1.2(5) . . . . ?
O3 N3 O2 Yb1 4.2(3) . . . . ?
O2 N3 O3 Yb1 -4.2(3) . . . . ?
O4 N3 O3 Yb1 175.4(3) . . . . ?
O4 N3 O2 Yb1 -175.4(3) . . . . ?
O10 N5 O8 Yb1 167.5(3) . . . . ?
O10 N5 O9 Yb1 -168.0(3) . . . . ?
O8 N5 O9 Yb1 11.5(3) . . . . ?
O9 N5 O8 Yb1 -12.0(3) . . . . ?
O5 N4 O6 Yb1 -1.8(3) . . . . ?
O6 N4 O5 Yb1 1.9(3) . . . . ?
O7 N4 O5 Yb1 -177.5(3) . . . . ?
O7 N4 O6 Yb1 177.5(3) . . . . ?
O1 C1 C2 C6 -174.8(3) . . . . ?
O1 C1 C2 N1 5.1(4) . . . . ?
O1 C1 C9 C8 176.8(3) . . . . ?
O11 C11 C12 C16 -178.7(3) . . . . ?
O11 C11 C12 N2 -0.3(5) . . . . ?
O11 C11 C19 C18 179.8(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_arepw1017_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2015505'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Er2(HMeQ)4(NO3)6]'
_chemical_formula_moiety         'C40 H36 Er2 N10 O22'
_chemical_formula_sum            'C40 H36 Er2 N10 O22'
_chemical_formula_weight         1343.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         Er2N8O15H36C46
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6199(8)
_cell_length_b                   18.1602(16)
_cell_length_c                   12.3952(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.026(9)
_cell_angle_gamma                90
_cell_volume                     2246.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      22.7810
_cell_measurement_theta_min      3.9290
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -10 -16 0.0482
-8 -1 17 0.0761
-14 8 1 0.0441
14 -8 0 0.0628
0 26 0 0.0270
0 -26 0 0.0187
0 8 16 0.0493
0 13 14 0.0450
10 19 0 0.0476
0 14 -13 0.0463
-1 -13 -14 0.0348

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.106
_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
6.3700 -9.5353 -16.1088 0.4936 0.6432 0.5854
-8.4129 -0.6538 16.9486 -0.1394 -0.5797 -0.8028
-13.6828 7.5256 0.7835 -0.4872 0.5693 -0.6622
13.5500 -7.8356 -0.4809 0.4963 -0.5799 0.6461
-0.0038 26.0255 -0.0071 -0.9862 -0.0449 0.2377
0.0038 -26.0255 0.0071 0.9862 0.0449 -0.2377
-0.0098 8.0019 16.0148 -0.3422 -0.9267 -0.2653
-0.0094 13.0076 14.0113 -0.5270 -0.8212 -0.1773
10.0082 19.0161 -0.0004 -0.5742 -0.4919 0.6963
0.0050 14.0186 -13.0176 -0.4995 0.7176 0.4030
-0.9917 -13.0073 -14.0118 0.5124 0.8671 0.1250

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.3213
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7700
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   9.00   1.00   10.00    --   18.86   0.00 -60.00   27
  2  ω    -17.00  16.00   1.00   10.00    --   18.86  19.00-180.00   33
  3  ω      9.00  61.00   1.00   10.00    --   18.86 -99.00   0.00   52
  4  ω     -3.00  87.00   1.00   10.00    --   18.86  57.00 150.00   90
  5  ω    -86.00 -37.00   1.00   10.00    --  -17.77-178.00 150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_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                4148
_reflns_number_total             7700
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         2.171
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7700
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      0.778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4636(8)
 0.5364(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C1, C11, C9, C2, C16, C20, C3, C12, C13, C19, C8, C6, C15, C7, C5, C17, C10,
 C4, C18, C14, N2, N4, N1, N3, N5, O11, O2, O1, O5, O3, O8, O9, O6, O4, O7, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 N1(H1), N5(H5)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C19(H19), C8(H8), C15(H15), C7(H7), C5(H5A), C17(H17), C4(H4),
 C18(H18), C14(H14)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.38323(4) 0.47795(3) 0.34523(4) 0.01372(15) Uani 1 1 d . . . . .
O11 O 0.4438(6) 0.3934(4) 0.2470(6) 0.0163(18) Uani 1 1 d . U . . .
O6 O 0.1693(6) 0.5461(4) 0.3087(6) 0.0194(18) Uani 1 1 d . U . . .
O1 O 0.3980(5) 0.5248(4) 0.5240(5) 0.0134(15) Uani 1 1 d . U . . .
O3 O 0.4168(6) 0.6133(4) 0.3264(6) 0.0209(18) Uani 1 1 d . U . . .
O5 O 0.2215(6) 0.5115(4) 0.1635(5) 0.0239(18) Uani 1 1 d . U . . .
O8 O 0.1989(6) 0.3932(4) 0.3058(6) 0.0224(18) Uani 1 1 d . U . . .
O9 O 0.3742(7) 0.3621(4) 0.4492(6) 0.0255(19) Uani 1 1 d . U . . .
O2 O 0.5012(6) 0.5410(4) 0.2321(6) 0.0202(18) Uani 1 1 d . U . . .
O7 O 0.0393(7) 0.5756(4) 0.1344(6) 0.032(2) Uani 1 1 d . U . . .
O4 O 0.5370(7) 0.6588(4) 0.2329(7) 0.038(2) Uani 1 1 d . U . . .
O10 O 0.2127(7) 0.2823(4) 0.3743(7) 0.044(2) Uani 1 1 d . U . . .
N4 N 0.1396(8) 0.5452(5) 0.2006(7) 0.019(2) Uani 1 1 d . U . . .
N5 N 0.2594(9) 0.3438(5) 0.3760(8) 0.023(2) Uani 1 1 d . U . . .
N1 N 0.3178(7) 0.6693(5) 0.5053(7) 0.019(2) Uani 1 1 d . U . . .
H1 H 0.380251 0.654197 0.481302 0.022 Uiso 1 1 d R . . . .
N3 N 0.4854(8) 0.6068(5) 0.2616(8) 0.018(2) Uani 1 1 d . U . . .
N2 N 0.6217(8) 0.4230(4) 0.1398(7) 0.0164(19) Uani 1 1 d . U . . .
H5 H 0.577239 0.456515 0.160311 0.020 Uiso 1 1 d R . . . .
C1 C 0.2932(9) 0.5437(5) 0.5565(8) 0.013(2) Uani 1 1 d . U . . .
C11 C 0.5043(10) 0.3369(6) 0.2193(9) 0.016(2) Uani 1 1 d . U . . .
C9 C 0.2184(8) 0.4927(6) 0.5917(8) 0.018(2) Uani 1 1 d . U . . .
H9 H 0.238757 0.441797 0.591793 0.022 Uiso 1 1 calc R . . . .
C2 C 0.2526(9) 0.6173(6) 0.5471(9) 0.016(2) Uani 1 1 d . U . . .
C16 C 0.6707(10) 0.2946(6) 0.1302(9) 0.019(2) Uani 1 1 d . U . . .
C20 C 0.7200(10) 0.5245(7) 0.0710(9) 0.026(2) Uani 1 1 d . U . . .
H20A H 0.684596 0.534820 -0.011565 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.814422 0.539209 0.102066 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.668659 0.552239 0.109669 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.2916(9) 0.7405(6) 0.4990(9) 0.020(2) Uani 1 1 d . U . . .
C12 C 0.5980(9) 0.3516(6) 0.1615(9) 0.015(2) Uani 1 1 d . U . . .
C13 C 0.7086(9) 0.4451(6) 0.0903(9) 0.019(2) Uani 1 1 d . U . . .
C19 C 0.4828(9) 0.2635(6) 0.2379(9) 0.018(2) Uani 1 1 d . U . . .
H19 H 0.419251 0.251037 0.273374 0.021 Uiso 1 1 calc R . . . .
C8 C 0.1122(9) 0.5159(6) 0.6274(8) 0.025(2) Uani 1 1 d . U . . .
H8 H 0.062210 0.480192 0.651692 0.030 Uiso 1 1 calc R . . . .
C6 C 0.1489(9) 0.6419(6) 0.5859(9) 0.019(2) Uani 1 1 d . U . . .
C15 C 0.7655(10) 0.3184(6) 0.0801(9) 0.025(3) Uani 1 1 d . U . . .
H15 H 0.818096 0.282583 0.059156 0.030 Uiso 1 1 calc R . . . .
C7 C 0.0797(9) 0.5889(6) 0.6279(9) 0.023(3) Uani 1 1 d . U . . .
H7 H 0.011161 0.603830 0.656307 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1235(10) 0.7186(6) 0.5821(9) 0.026(2) Uani 1 1 d . U . . .
H5A H 0.055773 0.736937 0.608958 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6450(9) 0.2215(6) 0.1512(9) 0.023(2) Uani 1 1 d . U . . .
H17 H 0.689848 0.182306 0.128604 0.027 Uiso 1 1 calc R . . . .
C10 C 0.3694(10) 0.7893(6) 0.4476(10) 0.033(3) Uani 1 1 d . U . . .
H10A H 0.442756 0.812704 0.509052 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.310150 0.827395 0.400780 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.406438 0.759918 0.399232 0.050 Uiso 1 1 calc GR . . . .
C4 C 0.1935(10) 0.7661(6) 0.5411(9) 0.024(2) Uani 1 1 d . U . . .
H4 H 0.175983 0.817413 0.540895 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5533(10) 0.2070(6) 0.2054(9) 0.022(2) Uani 1 1 d . U . . .
H18 H 0.537379 0.157316 0.221116 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7835(10) 0.3907(7) 0.0610(9) 0.026(3) Uani 1 1 d . U . . .
H14 H 0.848004 0.404308 0.027211 0.032 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
Er1 O11 2.189(7) . ?
Er1 O6 2.488(6) . ?
Er1 O1 2.334(5) 3_666 ?
Er1 O1 2.329(6) . ?
Er1 O3 2.506(7) . ?
Er1 O5 2.397(6) . ?
Er1 O8 2.405(6) . ?
Er1 O9 2.486(7) . ?
Er1 O2 2.460(6) . ?
Er1 N4 2.867(8) . ?
Er1 N5 2.856(9) . ?
Er1 N3 2.914(9) . ?
O11 C11 1.317(11) . ?
O6 N4 1.267(9) . ?
O1 C1 1.351(10) . ?
O3 N3 1.261(9) . ?
O5 N4 1.271(9) . ?
O8 N5 1.262(10) . ?
O9 N5 1.290(10) . ?
O2 N3 1.277(10) . ?
O7 N4 1.231(9) . ?
O4 N3 1.206(10) . ?
O10 N5 1.219(10) . ?
N1 H1 0.8596 . ?
N1 C2 1.373(12) . ?
N1 C3 1.320(11) . ?
N2 H5 0.8602 . ?
N2 C12 1.366(11) . ?
N2 C13 1.333(12) . ?
C1 C9 1.383(12) . ?
C1 C2 1.398(13) . ?
C11 C12 1.437(13) . ?
C11 C19 1.385(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.409(12) . ?
C2 C6 1.417(12) . ?
C16 C12 1.422(12) . ?
C16 C15 1.418(13) . ?
C16 C17 1.399(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C13 1.473(13) . ?
C3 C10 1.496(13) . ?
C3 C4 1.395(13) . ?
C13 C14 1.392(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.408(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.371(13) . ?
C6 C7 1.413(13) . ?
C6 C5 1.417(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.359(13) . ?
C7 H7 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.346(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Er1 O6 132.2(2) . . ?
O11 Er1 O1 148.1(2) . . ?
O11 Er1 O1 87.6(2) . 3_666 ?
O11 Er1 O3 123.9(2) . . ?
O11 Er1 O5 84.7(2) . . ?
O11 Er1 O8 79.2(2) . . ?
O11 Er1 O9 76.4(2) . . ?
O11 Er1 O2 72.8(2) . . ?
O11 Er1 N4 109.0(2) . . ?
O11 Er1 N5 73.3(2) . . ?
O11 Er1 N3 98.6(3) . . ?
O6 Er1 O3 69.2(2) . . ?
O6 Er1 N4 26.2(2) . . ?
O6 Er1 N5 90.9(2) . . ?
O6 Er1 N3 87.9(2) . . ?
O1 Er1 O6 75.6(2) . . ?
O1 Er1 O6 140.0(2) 3_666 . ?
O1 Er1 O1 67.7(2) . 3_666 ?
O1 Er1 O3 86.9(2) 3_666 . ?
O1 Er1 O3 76.4(2) . . ?
O1 Er1 O5 151.7(2) 3_666 . ?
O1 Er1 O5 126.5(2) . . ?
O1 Er1 O8 102.2(2) . . ?
O1 Er1 O8 132.5(2) 3_666 . ?
O1 Er1 O9 79.5(2) . . ?
O1 Er1 O9 80.1(2) 3_666 . ?
O1 Er1 O2 80.0(2) 3_666 . ?
O1 Er1 O2 119.4(2) . . ?
O1 Er1 N4 156.0(2) 3_666 . ?
O1 Er1 N4 101.0(2) . . ?
O1 Er1 N5 93.9(2) . . ?
O1 Er1 N5 106.5(3) 3_666 . ?
O1 Er1 N3 82.0(2) 3_666 . ?
O1 Er1 N3 97.7(2) . . ?
O3 Er1 N4 69.6(2) . . ?
O3 Er1 N5 159.4(2) . . ?
O3 Er1 N3 25.5(2) . . ?
O5 Er1 O6 52.2(2) . . ?
O5 Er1 O3 75.1(2) . . ?
O5 Er1 O8 72.5(2) . . ?
O5 Er1 O9 124.0(2) . . ?
O5 Er1 O2 71.7(2) . . ?
O5 Er1 N4 26.0(2) . . ?
O5 Er1 N5 97.3(3) . . ?
O5 Er1 N3 72.3(2) . . ?
O8 Er1 O6 69.6(2) . . ?
O8 Er1 O3 137.8(2) . . ?
O8 Er1 O9 52.5(2) . . ?
O8 Er1 O2 136.0(2) . . ?
O8 Er1 N4 69.4(2) . . ?
O8 Er1 N5 26.0(2) . . ?
O8 Er1 N3 144.8(2) . . ?
O9 Er1 O6 108.7(2) . . ?
O9 Er1 O3 155.5(2) . . ?
O9 Er1 N4 119.9(2) . . ?
O9 Er1 N5 26.8(2) . . ?
O9 Er1 N3 161.6(2) . . ?
O2 Er1 O6 106.0(2) . . ?
O2 Er1 O3 51.3(2) . . ?
O2 Er1 O9 143.8(2) . . ?
O2 Er1 N4 88.4(2) . . ?
O2 Er1 N5 145.2(2) . . ?
O2 Er1 N3 25.8(2) . . ?
N4 Er1 N3 78.6(2) . . ?
N5 Er1 N4 95.1(2) . . ?
N5 Er1 N3 167.7(3) . . ?
C11 O11 Er1 162.6(7) . . ?
N4 O6 Er1 93.9(5) . . ?
Er1 O1 Er1 112.3(2) . 3_666 ?
C1 O1 Er1 121.6(5) . 3_666 ?
C1 O1 Er1 125.6(5) . . ?
N3 O3 Er1 95.7(6) . . ?
N4 O5 Er1 98.1(5) . . ?
N5 O8 Er1 97.4(6) . . ?
N5 O9 Er1 92.8(6) . . ?
N3 O2 Er1 97.4(5) . . ?
O6 N4 Er1 60.0(4) . . ?
O6 N4 O5 115.8(8) . . ?
O5 N4 Er1 55.8(4) . . ?
O7 N4 Er1 176.1(7) . . ?
O7 N4 O6 123.0(8) . . ?
O7 N4 O5 121.2(9) . . ?
O8 N5 Er1 56.6(5) . . ?
O8 N5 O9 115.9(9) . . ?
O9 N5 Er1 60.4(5) . . ?
O10 N5 Er1 169.2(7) . . ?
O10 N5 O8 122.2(10) . . ?
O10 N5 O9 121.9(10) . . ?
C2 N1 H1 117.4 . . ?
C3 N1 H1 117.7 . . ?
C3 N1 C2 124.9(9) . . ?
O3 N3 Er1 58.8(5) . . ?
O3 N3 O2 115.6(8) . . ?
O2 N3 Er1 56.8(5) . . ?
O4 N3 Er1 175.1(7) . . ?
O4 N3 O3 122.3(9) . . ?
O4 N3 O2 122.0(9) . . ?
C12 N2 H5 117.2 . . ?
C13 N2 H5 117.3 . . ?
C13 N2 C12 125.5(9) . . ?
O1 C1 C9 123.0(9) . . ?
O1 C1 C2 118.7(9) . . ?
C9 C1 C2 118.2(9) . . ?
O11 C11 C12 117.9(10) . . ?
O11 C11 C19 125.7(10) . . ?
C19 C11 C12 116.3(10) . . ?
C1 C9 H9 119.8 . . ?
C1 C9 C8 120.5(10) . . ?
C8 C9 H9 119.8 . . ?
N1 C2 C1 120.5(9) . . ?
N1 C2 C6 117.6(10) . . ?
C1 C2 C6 121.8(10) . . ?
C15 C16 C12 115.6(10) . . ?
C17 C16 C12 118.7(10) . . ?
C17 C16 C15 125.7(10) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
N1 C3 C10 118.0(9) . . ?
N1 C3 C4 118.3(10) . . ?
C4 C3 C10 123.7(10) . . ?
N2 C12 C11 118.7(9) . . ?
N2 C12 C16 118.9(9) . . ?
C16 C12 C11 122.4(10) . . ?
N2 C13 C20 118.6(9) . . ?
N2 C13 C14 117.0(11) . . ?
C14 C13 C20 124.5(10) . . ?
C11 C19 H19 119.3 . . ?
C11 C19 C18 121.3(10) . . ?
C18 C19 H19 119.3 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.3(10) . . ?
C7 C8 H8 119.3 . . ?
C2 C6 C5 117.4(10) . . ?
C7 C6 C2 118.2(10) . . ?
C7 C6 C5 124.4(10) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.2(10) . . ?
C14 C15 H15 118.9 . . ?
C8 C7 C6 119.6(10) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5A 119.4 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(10) . . ?
C18 C17 H17 120.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(11) . . ?
C5 C4 H4 119.8 . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.1(11) . . ?
C17 C18 H18 118.9 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(11) . . ?
C15 C14 H14 119.6 . . ?

_shelx_SHELXL_version_number     2018/3
_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 3.525
_oxdiff_exptl_absorpt_empirical_full_min 0.500
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4636(8) 9230 1406 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5364(8) 9167 1406 nmt 0.9759 0.0069 -0.0542 -0.0633 0.9993 -0.0879 0.0750
0.0343 1.0175

_twin_special_details            
;
Component 2 rotated by 4.8915° 
 around [0.46 -0.83 -0.31] (reciprocal) or [0.81 -0.55 -0.20] (direct)
;
####################################################################### 
# 
# 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_s4382na
_database_code_depnum_ccdc_archive 'CCDC 2015504'
loop_
_audit_author_name
_audit_author_address
'George Whitehead'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Y2(HMeQ)4(NO3)6]'
_chemical_formula_moiety         'C40 H36 N10 O22 Y2'
_chemical_formula_sum            'C40 H36 N10 O22 Y2'
_chemical_formula_weight         1186.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6108(3)
_cell_length_b                   18.1481(4)
_cell_length_c                   12.3809(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.189(3)
_cell_angle_gamma                90
_cell_volume                     2237.64(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8639
_cell_measurement_theta_min      2.4326
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15465
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.029
_diffrn_reflns_theta_min         4.518
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   82.71  227.71   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.8669   -5.7906 145

#__ type_ start__ end____ width___ exp.time_
  2 phi    -25.79  333.43   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
  91.4694  110.0000   73.8669     -     359

#__ type_ start__ end____ width___ exp.time_
  3 phi      5.02  218.29   1.0012   10.0000
omega____ theta____ kappa____ phi______ frames
 226.3394  110.0000   73.8669     -     213

#__ type_ start__ end____ width___ exp.time_
  4 omega  126.75  260.75   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669  279.2081 134

#__ type_ start__ end____ width___ exp.time_
  5 omega   80.96  223.96   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669   24.2094 143

#__ type_ start__ end____ width___ exp.time_
  6 omega   61.71  132.71   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.0000   73.8669  199.2094 71

#__ type_ start__ end____ width___ exp.time_
  7 phi    182.86  313.94   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 164.2097  111.0000   73.8669     -     131

#__ type_ start__ end____ width___ exp.time_
  8 omega  108.53  190.53   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669  279.2081 82

#__ type_ start__ end____ width___ exp.time_
  9 phi    188.45  262.50   1.0006    5.0000
omega____ theta____ kappa____ phi______ frames
  -1.4303    0.0000   73.8669     -     74

#__ type_ start__ end____ width___ exp.time_
 10 omega   74.83  145.83   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   73.8669  264.2088 71

#__ type_ start__ end____ width___ exp.time_
 11 omega  164.17  246.17   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669   84.2087 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   91.62  162.62   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8669   -5.7906 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.85  160.85   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669  299.2100 79
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      0.0120531000
_diffrn_orient_matrix_UB_12      -0.0613047000
_diffrn_orient_matrix_UB_13      0.0890038000
_diffrn_orient_matrix_UB_21      0.1261667000
_diffrn_orient_matrix_UB_22      -0.0296112000
_diffrn_orient_matrix_UB_23      -0.0200000000
_diffrn_orient_matrix_UB_31      0.0887195000
_diffrn_orient_matrix_UB_32      0.0506781000
_diffrn_orient_matrix_UB_33      0.0962470000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3812
_reflns_number_total             4451
_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, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       ?
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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         0.899
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.7277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), N4(H4A), N5(H5A)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7079(3) 0.04282(19) 0.4458(3) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.7469(3) 0.11786(18) 0.4513(3) 0.0187(6) Uani 1 1 d . . . . .
C3 C 0.7076(4) 0.24077(19) 0.5015(3) 0.0240(7) Uani 1 1 d . . . . .
C4 C 0.8066(4) 0.2668(2) 0.4588(3) 0.0294(8) Uani 1 1 d . . . . .
H4 H 0.824739 0.318092 0.459704 0.035 Uiso 1 1 calc R . . . .
C5 C 0.8769(4) 0.2183(2) 0.4159(3) 0.0281(8) Uani 1 1 d . . . . .
H5 H 0.943868 0.236509 0.388049 0.034 Uiso 1 1 calc R . . . .
C6 C 0.8509(4) 0.1416(2) 0.4126(3) 0.0239(7) Uani 1 1 d . . . . .
C7 C 0.9206(4) 0.0886(2) 0.3714(3) 0.0259(7) Uani 1 1 d . . . . .
H7 H 0.989883 0.103486 0.343807 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8879(4) 0.0158(2) 0.3715(3) 0.0249(7) Uani 1 1 d . . . . .
H8 H 0.937318 -0.020057 0.346803 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7816(3) -0.00693(19) 0.4078(3) 0.0206(6) Uani 1 1 d . . . . .
H9 H 0.760299 -0.057859 0.406002 0.025 Uiso 1 1 calc R . . . .
C10 C 0.6309(4) 0.28938(19) 0.5532(4) 0.0304(8) Uani 1 1 d . . . . .
H10A H 0.557058 0.312765 0.491888 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.690690 0.327457 0.599896 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.594484 0.259977 0.602024 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.5041(3) 0.16367(19) 0.2182(3) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.5983(3) 0.14923(19) 0.1616(3) 0.0201(6) Uani 1 1 d . . . . .
C13 C 0.7085(3) 0.05544(19) 0.0914(3) 0.0218(7) Uani 1 1 d . . . . .
C14 C 0.7854(4) 0.1097(2) 0.0608(3) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.849554 0.095622 0.026872 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7676(4) 0.1824(2) 0.0802(3) 0.0256(7) Uani 1 1 d . . . . .
H15 H 0.820533 0.218538 0.060282 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6710(4) 0.2050(2) 0.1297(3) 0.0225(7) Uani 1 1 d . . . . .
C17 C 0.6455(4) 0.2789(2) 0.1516(3) 0.0246(7) Uani 1 1 d . . . . .
H17 H 0.691303 0.318003 0.129790 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5541(4) 0.29400(19) 0.2048(3) 0.0252(7) Uani 1 1 d . . . . .
H18 H 0.537906 0.343800 0.219666 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4837(4) 0.23734(19) 0.2378(3) 0.0223(7) Uani 1 1 d . . . . .
H19 H 0.421077 0.249866 0.274127 0.027 Uiso 1 1 calc R . . . .
C20 C 0.7194(4) -0.02507(19) 0.0714(4) 0.0264(8) Uani 1 1 d . . . . .
H20A H 0.673977 -0.052990 0.115014 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.814285 -0.039239 0.096814 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.677051 -0.035834 -0.010841 0.040 Uiso 1 1 calc GR . . . .
N3 N 0.4867(3) -0.10650(16) 0.2622(3) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.2581(3) 0.15734(17) 0.3750(3) 0.0245(6) Uani 1 1 d . . . . .
N4 N 0.1382(3) -0.04587(16) 0.1992(3) 0.0215(6) Uani 1 1 d . . . . .
N1 N 0.6828(3) 0.16845(15) 0.4956(3) 0.0195(6) Uani 1 1 d . . . . .
H4A H 0.620804 0.152299 0.522103 0.023 Uiso 1 1 calc R . . . .
N2 N 0.6210(3) 0.07729(16) 0.1403(2) 0.0190(5) Uani 1 1 d . . . . .
H5A H 0.574442 0.043108 0.160285 0.023 Uiso 1 1 calc R . . . .
O3 O 0.4166(3) -0.11209(13) 0.3271(2) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.5001(3) -0.04033(13) 0.2312(2) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.5379(3) -0.15860(15) 0.2326(3) 0.0354(7) Uani 1 1 d . . . . .
O10 O 0.2117(4) 0.21888(17) 0.3717(3) 0.0421(8) Uani 1 1 d . . . . .
O8 O 0.1979(2) 0.10776(14) 0.3045(2) 0.0248(5) Uani 1 1 d . . . . .
O9 O 0.3713(3) 0.13879(14) 0.4487(2) 0.0253(5) Uani 1 1 d . . . . .
O5 O 0.2197(3) -0.01200(14) 0.1615(2) 0.0237(5) Uani 1 1 d . . . . .
O6 O 0.1675(3) -0.04607(14) 0.3078(2) 0.0226(5) Uani 1 1 d . . . . .
O7 O 0.0387(3) -0.07689(17) 0.1346(3) 0.0320(6) Uani 1 1 d . . . . .
O1 O 0.6022(2) 0.02405(12) 0.4759(2) 0.0172(5) Uani 1 1 d . . . . .
O11 O 0.4445(2) 0.10761(12) 0.2466(2) 0.0206(5) Uani 1 1 d . . . . .
Y1 Y 0.38228(3) 0.02256(2) 0.34465(2) 0.01502(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.418(5) . ?
C1 C9 1.379(5) . ?
C1 O1 1.343(4) . ?
C2 C6 1.414(5) . ?
C2 N1 1.365(4) . ?
C3 C4 1.411(5) . ?
C3 C10 1.487(5) . ?
C3 N1 1.336(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(5) . ?
C6 C7 1.412(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.429(5) . ?
C11 C19 1.389(5) . ?
C11 O11 1.308(4) . ?
C12 C16 1.409(5) . ?
C12 N2 1.370(5) . ?
C13 C14 1.411(5) . ?
C13 C20 1.493(5) . ?
C13 N2 1.332(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.424(5) . ?
C16 C17 1.414(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 O3 1.274(4) . ?
N3 O2 1.284(4) . ?
N3 O4 1.209(4) . ?
N3 Y1 2.922(3) . ?
N5 O10 1.216(4) . ?
N5 O8 1.263(4) . ?
N5 O9 1.278(4) . ?
N5 Y1 2.864(3) . ?
N4 O5 1.273(4) . ?
N4 O6 1.272(4) . ?
N4 O7 1.220(4) . ?
N4 Y1 2.876(3) . ?
N1 H4A 0.8800 . ?
N2 H5A 0.8800 . ?
O3 Y1 2.491(2) . ?
O2 Y1 2.460(2) . ?
O8 Y1 2.407(2) . ?
O9 Y1 2.495(2) . ?
O5 Y1 2.411(3) . ?
O6 Y1 2.497(2) . ?
O1 Y1 2.339(2) . ?
O1 Y1 2.329(2) 3_656 ?
O11 Y1 2.201(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C1 C2 117.1(3) . . ?
O1 C1 C2 119.2(3) . . ?
O1 C1 C9 123.7(3) . . ?
C6 C2 C1 121.7(3) . . ?
N1 C2 C1 119.2(3) . . ?
N1 C2 C6 119.1(3) . . ?
C4 C3 C10 123.5(3) . . ?
N1 C3 C4 117.8(3) . . ?
N1 C3 C10 118.7(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C2 C6 C5 117.2(3) . . ?
C7 C6 C2 118.8(3) . . ?
C7 C6 C5 124.0(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C1 C9 C8 121.8(3) . . ?
C1 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C11 C12 116.1(3) . . ?
O11 C11 C12 118.3(3) . . ?
O11 C11 C19 125.7(3) . . ?
C16 C12 C11 123.3(3) . . ?
N2 C12 C11 117.9(3) . . ?
N2 C12 C16 118.7(3) . . ?
C14 C13 C20 123.6(3) . . ?
N2 C13 C14 118.2(3) . . ?
N2 C13 C20 118.2(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C12 C16 C15 117.3(3) . . ?
C12 C16 C17 117.9(3) . . ?
C17 C16 C15 124.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C11 C19 C18 121.4(3) . . ?
C11 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 N3 O2 114.3(3) . . ?
O3 N3 Y1 57.91(15) . . ?
O2 N3 Y1 56.55(15) . . ?
O4 N3 O3 123.4(3) . . ?
O4 N3 O2 122.2(3) . . ?
O4 N3 Y1 175.9(3) . . ?
O10 N5 O8 122.0(3) . . ?
O10 N5 O9 122.4(3) . . ?
O10 N5 Y1 168.4(3) . . ?
O8 N5 O9 115.6(3) . . ?
O8 N5 Y1 56.39(15) . . ?
O9 N5 Y1 60.46(16) . . ?
O5 N4 Y1 56.12(17) . . ?
O6 N4 O5 116.1(3) . . ?
O6 N4 Y1 60.03(16) . . ?
O7 N4 O5 121.8(3) . . ?
O7 N4 O6 122.1(3) . . ?
O7 N4 Y1 176.6(2) . . ?
C2 N1 H4A 117.7 . . ?
C3 N1 C2 124.5(3) . . ?
C3 N1 H4A 117.7 . . ?
C12 N2 H5A 117.7 . . ?
C13 N2 C12 124.6(3) . . ?
C13 N2 H5A 117.7 . . ?
N3 O3 Y1 96.42(18) . . ?
N3 O2 Y1 97.64(18) . . ?
N5 O8 Y1 97.70(19) . . ?
N5 O9 Y1 93.09(19) . . ?
N4 O5 Y1 97.9(2) . . ?
N4 O6 Y1 93.79(17) . . ?
C1 O1 Y1 122.6(2) . . ?
C1 O1 Y1 124.5(2) . 3_656 ?
Y1 O1 Y1 112.58(9) 3_656 . ?
C11 O11 Y1 163.3(2) . . ?
N5 Y1 N3 167.86(9) . . ?
N5 Y1 N4 95.47(9) . . ?
N4 Y1 N3 78.65(8) . . ?
O3 Y1 N3 25.67(8) . . ?
O3 Y1 N5 159.54(8) . . ?
O3 Y1 N4 69.43(8) . . ?
O3 Y1 O9 155.31(9) . . ?
O3 Y1 O6 69.29(8) . . ?
O2 Y1 N3 25.81(8) . . ?
O2 Y1 N5 144.95(9) . . ?
O2 Y1 N4 88.11(8) . . ?
O2 Y1 O3 51.44(8) . . ?
O2 Y1 O9 144.16(8) . . ?
O2 Y1 O6 106.01(8) . . ?
O8 Y1 N3 145.29(9) . . ?
O8 Y1 N5 25.91(9) . . ?
O8 Y1 N4 69.89(9) . . ?
O8 Y1 O3 138.15(9) . . ?
O8 Y1 O2 135.80(9) . . ?
O8 Y1 O9 51.99(9) . . ?
O8 Y1 O5 72.90(9) . . ?
O8 Y1 O6 69.96(8) . . ?
O9 Y1 N3 161.61(9) . . ?
O9 Y1 N5 26.46(10) . . ?
O9 Y1 N4 119.73(9) . . ?
O9 Y1 O6 108.28(8) . . ?
O5 Y1 N3 72.39(9) . . ?
O5 Y1 N5 97.66(9) . . ?
O5 Y1 N4 26.00(9) . . ?
O5 Y1 O3 75.00(9) . . ?
O5 Y1 O2 71.45(9) . . ?
O5 Y1 O9 124.04(9) . . ?
O5 Y1 O6 52.16(8) . . ?
O6 Y1 N3 88.20(8) . . ?
O6 Y1 N5 91.02(9) . . ?
O6 Y1 N4 26.18(8) . . ?
O1 Y1 N3 97.55(8) 3_656 . ?
O1 Y1 N3 81.04(8) . . ?
O1 Y1 N5 107.03(9) . . ?
O1 Y1 N5 93.99(8) 3_656 . ?
O1 Y1 N4 155.08(8) . . ?
O1 Y1 N4 101.10(9) 3_656 . ?
O1 Y1 O3 86.06(8) . . ?
O1 Y1 O3 76.27(8) 3_656 . ?
O1 Y1 O2 79.67(8) . . ?
O1 Y1 O2 119.58(8) 3_656 . ?
O1 Y1 O8 132.92(8) . . ?
O1 Y1 O8 102.44(9) 3_656 . ?
O1 Y1 O9 79.35(8) 3_656 . ?
O1 Y1 O9 81.06(8) . . ?
O1 Y1 O5 126.49(8) 3_656 . ?
O1 Y1 O5 151.08(8) . . ?
O1 Y1 O6 139.59(8) . . ?
O1 Y1 O6 75.69(8) 3_656 . ?
O1 Y1 O1 67.42(9) 3_656 . ?
O11 Y1 N3 98.47(8) . . ?
O11 Y1 N5 73.29(8) . . ?
O11 Y1 N4 109.50(9) . . ?
O11 Y1 O3 123.99(8) . . ?
O11 Y1 O2 72.67(8) . . ?
O11 Y1 O8 79.19(9) . . ?
O11 Y1 O9 76.60(9) . . ?
O11 Y1 O5 85.25(9) . . ?
O11 Y1 O6 132.64(9) . . ?
O11 Y1 O1 147.65(9) . 3_656 ?
O11 Y1 O1 87.61(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10A O7 0.98 2.53 3.413(5) 150.0 2 yes
C20 H20B O7 0.98 2.36 3.339(5) 173.1 1_655 yes
C20 H20C O5 0.98 2.62 3.236(4) 121.3 3_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C6 C5 176.5(3) . . . . ?
C1 C2 C6 C7 -2.4(5) . . . . ?
C1 C2 N1 C3 -177.6(3) . . . . ?
C2 C1 C9 C8 -2.5(5) . . . . ?
C2 C1 O1 Y1 89.0(3) . . . . ?
C2 C1 O1 Y1 -98.2(3) . . . 3_656 ?
C2 C6 C7 C8 -1.0(5) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C3 N1 C2 0.2(5) . . . . ?
C4 C5 C6 C2 2.2(5) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C6 C2 N1 C3 2.7(5) . . . . ?
C6 C7 C8 C9 2.6(6) . . . . ?
C7 C8 C9 C1 -0.8(6) . . . . ?
C9 C1 C2 C6 4.1(5) . . . . ?
C9 C1 C2 N1 -175.7(3) . . . . ?
C9 C1 O1 Y1 -90.3(4) . . . . ?
C9 C1 O1 Y1 82.5(4) . . . 3_656 ?
C10 C3 C4 C5 177.7(4) . . . . ?
C10 C3 N1 C2 -179.3(3) . . . . ?
C11 C12 C16 C15 176.2(3) . . . . ?
C11 C12 C16 C17 -2.2(6) . . . . ?
C11 C12 N2 C13 -178.0(3) . . . . ?
C12 C11 C19 C18 -0.9(5) . . . . ?
C12 C11 O11 Y1 108.8(7) . . . . ?
C12 C16 C17 C18 1.3(5) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C13 N2 C12 1.1(6) . . . . ?
C14 C15 C16 C12 2.2(6) . . . . ?
C14 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 -177.0(4) . . . . ?
C16 C12 N2 C13 0.4(5) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C11 0.2(6) . . . . ?
C19 C11 C12 C16 2.0(5) . . . . ?
C19 C11 C12 N2 -179.8(3) . . . . ?
C19 C11 O11 Y1 -71.5(9) . . . . ?
C20 C13 C14 C15 178.8(4) . . . . ?
C20 C13 N2 C12 -178.6(3) . . . . ?
N1 C2 C6 C5 -3.8(5) . . . . ?
N1 C2 C6 C7 177.4(3) . . . . ?
N1 C3 C4 C5 -1.8(6) . . . . ?
N2 C12 C16 C15 -2.0(5) . . . . ?
N2 C12 C16 C17 179.6(3) . . . . ?
N2 C13 C14 C15 -0.9(6) . . . . ?
O3 N3 O2 Y1 4.1(3) . . . . ?
O2 N3 O3 Y1 -4.1(3) . . . . ?
O4 N3 O3 Y1 175.4(3) . . . . ?
O4 N3 O2 Y1 -175.3(3) . . . . ?
O10 N5 O8 Y1 166.4(3) . . . . ?
O10 N5 O9 Y1 -166.9(3) . . . . ?
O8 N5 O9 Y1 12.2(3) . . . . ?
O9 N5 O8 Y1 -12.8(3) . . . . ?
O5 N4 O6 Y1 -2.4(3) . . . . ?
O6 N4 O5 Y1 2.5(3) . . . . ?
O7 N4 O5 Y1 -176.8(3) . . . . ?
O7 N4 O6 Y1 176.9(3) . . . . ?
O1 C1 C2 C6 -175.2(3) . . . . ?
O1 C1 C2 N1 5.0(5) . . . . ?
O1 C1 C9 C8 176.8(3) . . . . ?
O11 C11 C12 C16 -178.3(3) . . . . ?
O11 C11 C12 N2 -0.1(5) . . . . ?
O11 C11 C19 C18 179.4(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
