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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# 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_150328b_0m
_database_code_depnum_ccdc_archive 'CCDC 1842244'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2016-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C48 H56 Dy4 N8 O24)'
_chemical_formula_sum            'C12 H14 Dy N2 O6'
_chemical_formula_weight         444.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.614(5)
_cell_length_b                   11.860(5)
_cell_length_c                   13.236(6)
_cell_angle_alpha                110.888(7)
_cell_angle_beta                 104.818(7)
_cell_angle_gamma                105.446(6)
_cell_volume                     1382.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    5.436
_exptl_absorpt_correction_T_max  0.6703
_exptl_absorpt_correction_T_min  0.4767
_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    2.138
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9344
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         1.788
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4863
_reflns_number_total             6350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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, 1990)'
_refine_diff_density_max         3.388
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+5.8308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C17(H17A,H17B,
 H17C)
2.b Aromatic/amide H refined with riding coordinates:
 O12(H12), N3(H3), N2(H2), C9(H9), C14(H14), C2(H2A), C7(H7), C3(H3A), C4(H4),
 C5(H5), C12(H12A), C11(H11), C13(H13)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.37772(4) 0.15868(3) 1.03698(3) 0.01248(10) Uani 1 1 d . . . . .
Dy2 Dy 0.57541(4) 0.16450(3) 0.81852(3) 0.01489(11) Uani 1 1 d . . . . .
O2 O 0.5602(5) 0.2888(5) 1.0004(4) 0.0131(10) Uani 1 1 d . . . . .
O6 O 0.4106(5) 0.0303(5) 0.8687(4) 0.0151(11) Uani 1 1 d . . . . .
O4 O 0.3620(6) 0.0541(5) 0.6407(5) 0.0221(12) Uani 1 1 d . . . . .
O7 O 0.5848(6) 0.1675(5) 1.1584(5) 0.0163(11) Uani 1 1 d . . . . .
C18 C 0.3554(8) -0.0986(7) 0.8145(7) 0.0166(16) Uani 1 1 d . . . . .
O1 O 0.6622(5) 0.2123(5) 0.7001(5) 0.0171(11) Uani 1 1 d . . . . .
O8 O 0.1418(6) 0.0597(6) 0.8791(6) 0.0267(13) Uani 1 1 d . . . . .
O11 O 0.8064(6) 0.2094(6) 0.9378(5) 0.0277(14) Uani 1 1 d . . . . .
O5 O 0.3972(6) 0.2525(5) 0.7642(5) 0.0180(11) Uani 1 1 d . . . . .
O3 O 0.3118(6) 0.1927(5) 1.1853(5) 0.0198(12) Uani 1 1 d . . . . .
O9 O 0.2534(6) 0.2696(5) 0.9523(5) 0.0196(12) Uani 1 1 d . . . . .
N4 N 0.4909(6) 0.4071(6) 1.1725(5) 0.0131(12) Uani 1 1 d . . . . .
O12 O 0.5916(6) -0.0400(5) 0.7188(5) 0.0236(13) Uani 1 1 d . . . A -1
H12 H 0.6238 -0.0810 0.7640 0.028 Uiso 1 1 calc R . . A -1
O10 O 0.2884(6) -0.0506(5) 1.0234(5) 0.0238(13) Uani 1 1 d . . . . .
N3 N 0.5805(7) 0.4806(6) 1.1397(6) 0.0165(13) Uani 1 1 d . . . . .
H3 H 0.6169 0.5671 1.1762 0.020 Uiso 1 1 calc R . . . .
C21 C 0.0280(9) 0.1706(9) 0.7927(8) 0.0275(19) Uani 1 1 d . . . . .
H21A H -0.0161 0.0884 0.7194 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.0642 0.2446 0.7765 0.041 Uiso 1 1 calc GR . . . .
H21C H -0.0427 0.1817 0.8263 0.041 Uiso 1 1 calc GR . . . .
N1 N 0.7177(6) 0.4081(6) 0.9164(5) 0.0125(12) Uani 1 1 d . . . . .
N2 N 0.6939(7) 0.4811(6) 1.0122(5) 0.0150(13) Uani 1 1 d . . . . .
H2 H 0.7322 0.5676 1.0474 0.018 Uiso 1 1 calc R . . . .
C22 C 0.8196(8) 0.1393(8) 0.9872(8) 0.0213(17) Uani 1 1 d . . . . .
C20 C 0.1462(9) 0.1662(8) 0.8767(7) 0.0193(17) Uani 1 1 d . . . . .
C9 C 0.4626(8) 0.4741(8) 1.2590(7) 0.0187(16) Uani 1 1 d . . . . .
H9 H 0.5069 0.5671 1.2922 0.022 Uiso 1 1 calc R . . . .
C8 C 0.6097(7) 0.4131(7) 1.0483(6) 0.0133(15) Uani 1 1 d . . . . .
C19 C 0.2159(8) -0.1649(8) 0.7133(7) 0.0213(17) Uani 1 1 d . . . . .
H19A H 0.1828 -0.0985 0.7030 0.032 Uiso 1 1 calc R . . . .
H19B H 0.2264 -0.2166 0.6418 0.032 Uiso 1 1 calc R . . . .
H19C H 0.1466 -0.2231 0.7284 0.032 Uiso 1 1 calc R . . . .
C6 C 0.8662(8) 0.4180(8) 0.8046(7) 0.0173(16) Uani 1 1 d . . . . .
C15 C 0.2995(8) 0.2874(7) 1.2713(7) 0.0146(15) Uani 1 1 d . . . . .
C1 C 0.7804(8) 0.2921(8) 0.7059(7) 0.0165(15) Uani 1 1 d . . . . .
C16 C 0.3243(8) 0.1491(8) 0.6657(7) 0.0185(16) Uani 1 1 d . . . . .
C14 C 0.2101(9) 0.2506(8) 1.3272(8) 0.0229(18) Uani 1 1 d . . . . .
H14 H 0.1599 0.1600 1.3030 0.027 Uiso 1 1 calc R . . . .
C2 C 0.8251(8) 0.2538(8) 0.6108(7) 0.0172(16) Uani 1 1 d . . . . .
H2A H 0.7690 0.1717 0.5431 0.021 Uiso 1 1 calc R . . . .
C7 C 0.8259(8) 0.4710(8) 0.9013(7) 0.0191(17) Uani 1 1 d . . . . .
H7 H 0.8832 0.5593 0.9589 0.023 Uiso 1 1 calc R . . . .
C3 C 0.9493(9) 0.3352(9) 0.6165(7) 0.0233(18) Uani 1 1 d . . . . .
H3A H 0.9776 0.3078 0.5523 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3721(8) 0.4231(8) 1.3095(7) 0.0170(16) Uani 1 1 d . . . . .
C4 C 1.0344(9) 0.4564(9) 0.7137(8) 0.0248(18) Uani 1 1 d . . . . .
H4 H 1.1202 0.5111 0.7165 0.030 Uiso 1 1 calc R . . . .
C5 C 0.9917(8) 0.4958(8) 0.8062(7) 0.0205(17) Uani 1 1 d . . . . .
H5 H 1.0496 0.5785 0.8729 0.025 Uiso 1 1 calc R . . . .
C23 C 0.9672(10) 0.1671(10) 1.0669(9) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.9610 0.1044 1.0994 0.054 Uiso 1 1 calc R . . . .
H23B H 1.0270 0.1581 1.0215 0.054 Uiso 1 1 calc R . . . .
H23C H 1.0088 0.2567 1.1310 0.054 Uiso 1 1 calc R . . . .
C12 C 0.2667(9) 0.4776(9) 1.4530(8) 0.0246(19) Uani 1 1 d . . . . .
H12A H 0.2556 0.5417 1.5141 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3525(9) 0.5150(8) 1.4009(7) 0.0229(18) Uani 1 1 d . . . . .
H11 H 0.4014 0.6061 1.4265 0.027 Uiso 1 1 calc R . . . .
C24 C 0.5559(12) -0.1035(11) 0.5965(8) 0.041(3) Uani 1 1 d . . . . .
H24A H 0.5708 -0.1856 0.5753 0.061 Uiso 1 1 calc R . . A .
H24B H 0.4561 -0.1231 0.5546 0.061 Uiso 1 1 calc R . . . .
H24C H 0.6162 -0.0460 0.5747 0.061 Uiso 1 1 calc R . . . .
C17 C 0.1984(10) 0.1444(11) 0.5786(9) 0.038(2) Uani 1 1 d . . . . .
H17A H 0.1842 0.2259 0.6122 0.057 Uiso 1 1 calc R . . . .
H17B H 0.2149 0.1347 0.5070 0.057 Uiso 1 1 calc R . . . .
H17C H 0.1137 0.0694 0.5596 0.057 Uiso 1 1 calc R . . . .
C13 C 0.1943(10) 0.3437(9) 1.4162(8) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.1340 0.3167 1.4526 0.034 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
Dy1 Dy2 3.9921(14) . ?
Dy1 O2 2.406(5) . ?
Dy1 O6 2.379(5) . ?
Dy1 O7 2.319(5) . ?
Dy1 O8 2.454(6) . ?
Dy1 O3 2.190(5) . ?
Dy1 O9 2.438(5) . ?
Dy1 N4 2.566(6) . ?
Dy1 O10 2.331(6) . ?
Dy1 C20 2.852(8) . ?
Dy2 O2 2.406(5) . ?
Dy2 O6 2.430(5) . ?
Dy2 O4 2.425(5) . ?
Dy2 O1 2.172(5) . ?
Dy2 O11 2.348(6) . ?
Dy2 O5 2.465(5) . ?
Dy2 O12 2.389(5) . ?
Dy2 N1 2.512(6) . ?
Dy2 C16 2.819(8) . ?
O2 C8 1.266(9) . ?
O6 C18 1.312(9) . ?
O4 C16 1.258(9) . ?
O7 C18 1.252(9) 2_657 ?
C18 O7 1.252(9) 2_657 ?
C18 C19 1.490(11) . ?
O1 C1 1.320(9) . ?
O8 C20 1.264(10) . ?
O11 C22 1.241(10) . ?
O5 C16 1.281(9) . ?
O3 C15 1.347(9) . ?
O9 C20 1.265(10) . ?
N4 N3 1.375(9) . ?
N4 C9 1.299(10) . ?
O12 H12 0.9500 . ?
O12 C24 1.414(10) . ?
O10 C22 1.269(10) 2_657 ?
N3 H3 0.8800 . ?
N3 C8 1.355(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.476(11) . ?
N1 N2 1.386(8) . ?
N1 C7 1.297(10) . ?
N2 H2 0.8800 . ?
N2 C8 1.337(10) . ?
C22 O10 1.269(9) 2_657 ?
C22 C23 1.519(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.430(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 C1 1.429(11) . ?
C6 C7 1.438(11) . ?
C6 C5 1.393(11) . ?
C15 C14 1.417(11) . ?
C15 C10 1.414(11) . ?
C1 C2 1.424(11) . ?
C16 C17 1.498(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(12) . ?
C2 H2A 0.9500 . ?
C2 C3 1.376(11) . ?
C7 H7 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(12) . ?
C10 C11 1.415(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(12) . ?
C5 H5 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9500 . ?
C12 C11 1.351(12) . ?
C12 C13 1.399(13) . ?
C11 H11 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13 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
O2 Dy1 Dy2 33.94(12) . . ?
O2 Dy1 O8 113.37(19) . . ?
O2 Dy1 O9 79.02(18) . . ?
O2 Dy1 N4 63.31(18) . . ?
O2 Dy1 C20 95.9(2) . . ?
O6 Dy1 Dy2 34.30(13) . . ?
O6 Dy1 O2 67.89(17) . . ?
O6 Dy1 O8 76.58(19) . . ?
O6 Dy1 O9 98.32(19) . . ?
O6 Dy1 N4 131.07(19) . . ?
O6 Dy1 C20 86.3(2) . . ?
O7 Dy1 Dy2 85.64(14) . . ?
O7 Dy1 O2 76.61(18) . . ?
O7 Dy1 O6 90.27(18) . . ?
O7 Dy1 O8 157.93(19) . . ?
O7 Dy1 O9 148.81(18) . . ?
O7 Dy1 N4 82.11(19) . . ?
O7 Dy1 O10 81.8(2) . . ?
O7 Dy1 C20 172.4(2) . . ?
O8 Dy1 Dy2 92.81(16) . . ?
O8 Dy1 N4 119.89(19) . . ?
O8 Dy1 C20 26.2(2) . . ?
O3 Dy1 Dy2 167.46(15) . . ?
O3 Dy1 O2 134.21(19) . . ?
O3 Dy1 O6 155.44(19) . . ?
O3 Dy1 O7 86.4(2) . . ?
O3 Dy1 O8 98.2(2) . . ?
O3 Dy1 O9 97.1(2) . . ?
O3 Dy1 N4 72.5(2) . . ?
O3 Dy1 O10 76.9(2) . . ?
O3 Dy1 C20 99.5(2) . . ?
O9 Dy1 Dy2 84.91(14) . . ?
O9 Dy1 O8 52.36(19) . . ?
O9 Dy1 N4 69.62(19) . . ?
O9 Dy1 C20 26.2(2) . . ?
N4 Dy1 Dy2 96.79(14) . . ?
N4 Dy1 C20 95.1(2) . . ?
O10 Dy1 Dy2 111.40(14) . . ?
O10 Dy1 O2 139.55(18) . . ?
O10 Dy1 O6 78.52(19) . . ?
O10 Dy1 O8 78.2(2) . . ?
O10 Dy1 O9 129.2(2) . . ?
O10 Dy1 N4 146.2(2) . . ?
O10 Dy1 C20 104.0(2) . . ?
C20 Dy1 Dy2 87.74(16) . . ?
O2 Dy2 Dy1 33.93(12) . . ?
O2 Dy2 O6 67.08(17) . . ?
O2 Dy2 O4 117.99(18) . . ?
O2 Dy2 O5 75.17(17) . . ?
O2 Dy2 N1 64.24(18) . . ?
O2 Dy2 C16 97.6(2) . . ?
O6 Dy2 Dy1 33.49(12) . . ?
O6 Dy2 O5 88.09(18) . . ?
O6 Dy2 N1 131.20(18) . . ?
O6 Dy2 C16 83.0(2) . . ?
O4 Dy2 Dy1 96.10(14) . . ?
O4 Dy2 O6 78.04(18) . . ?
O4 Dy2 O5 53.39(18) . . ?
O4 Dy2 N1 122.76(19) . . ?
O4 Dy2 C16 26.4(2) . . ?
O1 Dy2 Dy1 163.48(14) . . ?
O1 Dy2 O2 135.34(18) . . ?
O1 Dy2 O6 154.98(18) . . ?
O1 Dy2 O4 80.0(2) . . ?
O1 Dy2 O11 88.0(2) . . ?
O1 Dy2 O5 88.45(19) . . ?
O1 Dy2 O12 82.1(2) . . ?
O1 Dy2 N1 71.7(2) . . ?
O1 Dy2 C16 82.7(2) . . ?
O11 Dy2 Dy1 100.75(16) . . ?
O11 Dy2 O2 84.72(19) . . ?
O11 Dy2 O6 107.8(2) . . ?
O11 Dy2 O4 156.4(2) . . ?
O11 Dy2 O5 147.2(2) . . ?
O11 Dy2 O12 79.9(2) . . ?
O11 Dy2 N1 71.3(2) . . ?
O11 Dy2 C16 169.0(2) . . ?
O5 Dy2 Dy1 76.56(13) . . ?
O5 Dy2 N1 76.70(19) . . ?
O5 Dy2 C16 27.0(2) . . ?
O12 Dy2 Dy1 113.00(14) . . ?
O12 Dy2 O2 138.95(18) . . ?
O12 Dy2 O6 81.75(19) . . ?
O12 Dy2 O4 78.28(19) . . ?
O12 Dy2 O5 131.66(19) . . ?
O12 Dy2 N1 141.2(2) . . ?
O12 Dy2 C16 104.7(2) . . ?
N1 Dy2 Dy1 97.73(14) . . ?
N1 Dy2 C16 99.9(2) . . ?
C16 Dy2 Dy1 86.79(16) . . ?
Dy1 O2 Dy2 112.13(19) . . ?
C8 O2 Dy1 123.1(5) . . ?
C8 O2 Dy2 121.2(5) . . ?
Dy1 O6 Dy2 112.2(2) . . ?
C18 O6 Dy1 124.2(5) . . ?
C18 O6 Dy2 123.4(5) . . ?
C16 O4 Dy2 94.6(5) . . ?
C18 O7 Dy1 143.7(5) 2_657 . ?
O6 C18 C19 117.5(7) . . ?
O7 C18 O6 123.5(7) 2_657 . ?
O7 C18 C19 119.0(7) 2_657 . ?
C1 O1 Dy2 138.5(5) . . ?
C20 O8 Dy1 94.7(5) . . ?
C22 O11 Dy2 117.2(5) . . ?
C16 O5 Dy2 92.1(4) . . ?
C15 O3 Dy1 141.9(5) . . ?
C20 O9 Dy1 95.5(5) . . ?
N3 N4 Dy1 115.2(4) . . ?
C9 N4 Dy1 128.9(5) . . ?
C9 N4 N3 115.3(6) . . ?
Dy2 O12 H12 118.1 . . ?
C24 O12 Dy2 123.8(5) . . ?
C24 O12 H12 118.1 . . ?
C22 O10 Dy1 145.0(5) 2_657 . ?
N4 N3 H3 121.7 . . ?
C8 N3 N4 116.5(6) . . ?
C8 N3 H3 121.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
N2 N1 Dy2 115.5(4) . . ?
C7 N1 Dy2 128.0(5) . . ?
C7 N1 N2 115.5(6) . . ?
N1 N2 H2 121.8 . . ?
C8 N2 N1 116.3(6) . . ?
C8 N2 H2 121.8 . . ?
O11 C22 O10 120.9(8) . 2_657 ?
O11 C22 C23 118.7(8) . . ?
O10 C22 C23 120.3(8) 2_657 . ?
O8 C20 Dy1 59.1(4) . . ?
O8 C20 O9 117.3(7) . . ?
O8 C20 C21 121.3(8) . . ?
O9 C20 Dy1 58.3(4) . . ?
O9 C20 C21 121.4(8) . . ?
C21 C20 Dy1 179.0(6) . . ?
N4 C9 H9 116.5 . . ?
N4 C9 C10 127.1(8) . . ?
C10 C9 H9 116.5 . . ?
O2 C8 N3 120.3(7) . . ?
O2 C8 N2 121.3(7) . . ?
N2 C8 N3 118.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C6 C7 122.6(7) . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C7 118.0(7) . . ?
O3 C15 C14 119.0(7) . . ?
O3 C15 C10 123.3(7) . . ?
C10 C15 C14 117.7(7) . . ?
O1 C1 C6 122.3(7) . . ?
O1 C1 C2 119.8(7) . . ?
C2 C1 C6 117.9(7) . . ?
O4 C16 Dy2 59.0(4) . . ?
O4 C16 O5 119.8(7) . . ?
O4 C16 C17 120.3(8) . . ?
O5 C16 Dy2 60.9(4) . . ?
O5 C16 C17 119.8(8) . . ?
C17 C16 Dy2 174.9(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.4(8) . . ?
C13 C14 H14 119.3 . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2A 119.8 . . ?
N1 C7 C6 125.4(7) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C2 C3 H3A 119.2 . . ?
C2 C3 C4 121.7(8) . . ?
C4 C3 H3A 119.2 . . ?
C15 C10 C9 123.7(7) . . ?
C15 C10 C11 119.0(7) . . ?
C11 C10 C9 117.4(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.7 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(7) . . ?
C4 C5 H5 119.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C12 H12A 120.3 . . ?
C11 C12 C13 119.4(8) . . ?
C13 C12 H12A 120.3 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(8) . . ?
C12 C11 H11 118.9 . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 C12 120.3(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?

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
Dy1 O2 C8 N3 12.2(9) . . . . ?
Dy1 O2 C8 N2 -169.2(5) . . . . ?
Dy1 O6 C18 O7 -88.6(8) . . . 2_657 ?
Dy1 O6 C18 C19 93.1(7) . . . . ?
Dy1 O8 C20 O9 -3.9(7) . . . . ?
Dy1 O8 C20 C21 179.0(7) . . . . ?
Dy1 O3 C15 C14 161.2(6) . . . . ?
Dy1 O3 C15 C10 -18.9(12) . . . . ?
Dy1 O9 C20 O8 3.9(8) . . . . ?
Dy1 O9 C20 C21 -178.9(7) . . . . ?
Dy1 N4 N3 C8 -6.7(8) . . . . ?
Dy1 N4 C9 C10 8.4(12) . . . . ?
Dy2 O2 C8 N3 169.3(5) . . . . ?
Dy2 O2 C8 N2 -12.1(9) . . . . ?
Dy2 O6 C18 O7 85.8(8) . . . 2_657 ?
Dy2 O6 C18 C19 -92.5(7) . . . . ?
Dy2 O4 C16 O5 -3.1(8) . . . . ?
Dy2 O4 C16 C17 174.1(7) . . . . ?
Dy2 O1 C1 C6 -31.4(11) . . . . ?
Dy2 O1 C1 C2 149.2(6) . . . . ?
Dy2 O11 C22 O10 -2.5(11) . . . 2_657 ?
Dy2 O11 C22 C23 -178.9(6) . . . . ?
Dy2 O5 C16 O4 3.1(7) . . . . ?
Dy2 O5 C16 C17 -174.2(7) . . . . ?
Dy2 N1 N2 C8 6.5(7) . . . . ?
Dy2 N1 C7 C6 16.3(11) . . . . ?
O1 C1 C2 C3 -179.0(7) . . . . ?
O3 C15 C14 C13 179.7(7) . . . . ?
O3 C15 C10 C9 1.8(12) . . . . ?
O3 C15 C10 C11 -179.8(7) . . . . ?
N4 N3 C8 O2 -2.8(10) . . . . ?
N4 N3 C8 N2 178.6(6) . . . . ?
N4 C9 C10 C15 0.7(13) . . . . ?
N4 C9 C10 C11 -177.7(8) . . . . ?
N3 N4 C9 C10 179.2(7) . . . . ?
N1 N2 C8 O2 3.1(10) . . . . ?
N1 N2 C8 N3 -178.2(6) . . . . ?
N2 N1 C7 C6 -176.2(7) . . . . ?
C9 N4 N3 C8 -178.8(7) . . . . ?
C9 C10 C11 C12 178.4(8) . . . . ?
C6 C1 C2 C3 1.6(11) . . . . ?
C15 C14 C13 C12 0.2(13) . . . . ?
C15 C10 C11 C12 -0.1(12) . . . . ?
C1 C6 C7 N1 7.2(12) . . . . ?
C1 C6 C5 C4 1.6(12) . . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C14 C15 C10 C9 -178.3(7) . . . . ?
C14 C15 C10 C11 0.1(11) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C7 N1 N2 C8 -162.6(7) . . . . ?
C7 C6 C1 O1 -4.2(12) . . . . ?
C7 C6 C1 C2 175.2(7) . . . . ?
C7 C6 C5 C4 -176.0(8) . . . . ?
C3 C4 C5 C6 -0.2(13) . . . . ?
C10 C15 C14 C13 -0.2(12) . . . . ?
C5 C6 C1 O1 178.3(7) . . . . ?
C5 C6 C1 C2 -2.3(11) . . . . ?
C5 C6 C7 N1 -175.3(7) . . . . ?
C11 C12 C13 C14 -0.2(13) . . . . ?
C13 C12 C11 C10 0.1(13) . . . . ?

_shelx_SHELXL_version_number     2014/7

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

data_20170725b
_database_code_depnum_ccdc_archive 'CCDC 1842245'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 N4 O12 Y2'
_chemical_formula_sum            'C24 H28 N4 O12 Y2'
_chemical_formula_weight         742.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c1 h1 n1 o1 y1'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7338(13)
_cell_length_b                   11.874(2)
_cell_length_c                   13.261(2)
_cell_angle_alpha                111.052(15)
_cell_angle_beta                 104.623(12)
_cell_angle_gamma                105.043(13)
_cell_volume                     1406.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.6470
_cell_measurement_theta_min      4.3230
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    6.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_preparation       none
_exptl_crystal_recrystallization_method none
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1453
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9385
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.948
_diffrn_reflns_theta_min         3.868
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00  96.00   1.00    3.00    --   39.74  37.00 -90.00   27
  2  ω     37.00 135.00   1.00   22.00    --  107.52 -61.00-150.00   98
  3  ω     76.00 122.00   1.00   22.00    --  107.52-125.00 -90.00   46
  4  ω     60.00 100.00   1.00   22.00    --  107.52 -94.00 -30.00   40
  5  ω     43.00 133.00   1.00   22.00    --  107.52 -77.00  90.00   90
  6  ω     90.00 118.00   1.00   22.00    --  107.52-125.00 120.00   28
  7  ω     34.00 128.00   1.00   22.00    --  107.52 -45.00 -30.00   94
  8  ω    108.00 175.00   1.00   22.00    --  107.52  30.00  60.00   67
  9  ω    131.00 169.00   1.00   22.00    --  107.52  45.00   0.00   38
 10  ω     99.00 132.00   1.00   22.00    --  107.52 125.00 120.00   33
 11  ω     83.00 108.00   1.00   22.00    --  107.52  45.00   0.00   25
 12  ω     99.00 170.00   1.00   22.00    --  107.52  30.00 -60.00   71
 13  ω    144.00 174.00   1.00   22.00    --  107.52 125.00-180.00   30
 14  ω     71.00 121.00   1.00    3.00    --   39.74 178.00  90.00   50
 15  ω     31.00 133.00   1.00   22.00    --  107.52 -30.00  60.00  102
 16  ω     34.00  62.00   1.00   22.00    --  107.52-125.00 -90.00   28
 17  ω     14.00  74.00   1.00    3.00    --   39.74 -99.00-150.00   60
 18  ω     63.00 114.00   1.00    3.00    --   39.74-178.00-150.00   51
 19  ω   -128.00  48.00   1.00    3.00    --  -39.74   0.00  90.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0332620000
_diffrn_orient_matrix_UB_12      0.0027179000
_diffrn_orient_matrix_UB_13      -0.1057248000
_diffrn_orient_matrix_UB_21      0.0004144000
_diffrn_orient_matrix_UB_22      0.1388421000
_diffrn_orient_matrix_UB_23      0.0368036000
_diffrn_orient_matrix_UB_31      0.1574499000
_diffrn_orient_matrix_UB_32      0.0588474000
_diffrn_orient_matrix_UB_33      0.0750813000
_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                3620
_reflns_number_total             5419
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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    ?
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      0.998
_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)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2108
_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, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 C24-H8
 1.860416 with sigma of 0.02
 Y2-H8
 2.948682 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O1) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12)
\\sim Ueq, Uanis(Y1) \\sim Ueq, Uanis(Y2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C2(H2), C3(H3A), C4(H4A), C5(H5), C7(H7), C9(H9), C11(H11),
 C12(H12), C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C)
;
_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
Y1 Y 0.37735(7) 0.65929(7) 0.53429(6) 0.0325(2) Uani 1 1 d . U . . .
Y2 Y 0.57400(7) 0.66541(7) 0.31776(6) 0.0358(2) Uani 1 1 d D U . . .
O1 O 0.3095(8) 0.6936(7) 0.6814(6) 0.0508(16) Uani 1 1 d . U . . .
O2 O 0.5550(6) 0.7871(5) 0.4963(5) 0.0339(11) Uani 1 1 d . U . . .
O3 O 0.5770(6) 0.6646(6) 0.6547(6) 0.0399(13) Uani 1 1 d . U . . .
O4 O 0.2554(7) 0.7709(6) 0.4508(6) 0.0461(15) Uani 1 1 d . U . . .
O5 O 0.1486(7) 0.5623(7) 0.3781(8) 0.0580(18) Uani 1 1 d . U . . .
O6 O 0.6655(7) 0.7127(7) 0.2020(6) 0.0450(14) Uani 1 1 d . U . . .
O7 O 0.7930(7) 0.7043(8) 0.4386(7) 0.0511(16) Uani 1 1 d . U . . .
O8 O 0.5894(8) 0.4621(7) 0.2212(6) 0.0489(15) Uani 1 1 d D U . . .
H8 H 0.602(13) 0.411(6) 0.251(3) 0.073 Uiso 1 1 d DR U . . .
O9 O 0.3648(7) 0.5568(7) 0.1434(6) 0.0494(15) Uani 1 1 d . U . . .
O10 O 0.4003(7) 0.7547(7) 0.2646(6) 0.0465(14) Uani 1 1 d . U . . .
O11 O 0.5857(6) 0.4686(6) 0.6320(5) 0.0356(12) Uani 1 1 d . U . . .
O12 O 0.7105(7) 0.5473(6) 0.4806(7) 0.0470(15) Uani 1 1 d . U . . .
N1 N 0.4892(6) 0.9061(7) 0.6707(6) 0.0314(13) Uani 1 1 d . U . . .
N2 N 0.7155(7) 0.9070(7) 0.4168(7) 0.0373(15) Uani 1 1 d . U . . .
N3 N 0.6905(8) 0.9793(7) 0.5120(7) 0.0394(15) Uani 1 1 d . U . . .
H3 H 0.7287 1.0655 0.5474 0.047 Uiso 1 1 calc R U . . .
N4 N 0.5780(8) 0.9784(8) 0.6378(7) 0.0395(15) Uani 1 1 d . U . . .
H4 H 0.6146 1.0645 0.6751 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2955(9) 0.7846(10) 0.7661(8) 0.0419(19) Uani 1 1 d . U . . .
C2 C 0.2058(11) 0.7462(12) 0.8205(10) 0.052(2) Uani 1 1 d . U . . .
H2 H 0.1561 0.6563 0.7968 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1924(13) 0.8436(12) 0.9095(11) 0.060(3) Uani 1 1 d . U . . .
H3A H 0.1296 0.8182 0.9440 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2646(14) 0.9725(14) 0.9488(12) 0.069(3) Uani 1 1 d . U . . .
H4A H 0.2559 1.0360 1.0120 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3500(13) 1.0100(13) 0.8965(11) 0.061(3) Uani 1 1 d . U . . .
H5 H 0.3987 1.1009 0.9230 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3691(9) 0.9209(10) 0.8058(8) 0.0411(18) Uani 1 1 d . U . . .
C7 C 0.4625(10) 0.9714(10) 0.7567(8) 0.0423(19) Uani 1 1 d . U . . .
H7 H 0.5096 1.0639 0.7927 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6064(8) 0.9133(8) 0.5477(7) 0.0311(15) Uani 1 1 d . U . . .
C9 C 0.8187(9) 0.9689(9) 0.3998(8) 0.0400(18) Uani 1 1 d . U . . .
H9 H 0.8714 1.0583 0.4549 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8625(9) 0.9161(9) 0.3049(8) 0.0407(18) Uani 1 1 d . U . . .
C11 C 0.9868(11) 0.9924(11) 0.3065(11) 0.055(2) Uani 1 1 d . U . . .
H11 H 1.0443 1.0741 0.3733 0.066 Uiso 1 1 calc R U . . .
C12 C 1.0290(11) 0.9526(12) 0.2131(11) 0.058(3) Uani 1 1 d . U . . .
H12 H 1.1131 1.0067 0.2152 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9463(11) 0.8333(12) 0.1179(9) 0.053(2) Uani 1 1 d . U . . .
H13 H 0.9743 0.8058 0.0537 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8248(10) 0.7527(11) 0.1124(9) 0.048(2) Uani 1 1 d . U . . .
H14 H 0.7707 0.6704 0.0454 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7791(9) 0.7918(9) 0.2070(8) 0.0394(18) Uani 1 1 d . U . . .
C16 C 0.6364(9) 0.5975(9) 0.6825(7) 0.0390(18) Uani 1 1 d . U . . .
C17 C 0.7747(11) 0.6678(10) 0.7846(10) 0.052(2) Uani 1 1 d . U . . .
H17A H 0.7643 0.6511 0.8498 0.078 Uiso 1 1 calc GR U . . .
H17B H 0.8062 0.7621 0.8089 0.078 Uiso 1 1 calc GR U . . .
H17C H 0.8437 0.6360 0.7615 0.078 Uiso 1 1 calc GR U . . .
C18 C 0.1486(9) 0.6672(9) 0.3787(9) 0.0418(19) Uani 1 1 d . U . . .
C19 C 0.0279(12) 0.6704(13) 0.2963(11) 0.062(3) Uani 1 1 d . U . . .
H19A H -0.0318 0.5814 0.2347 0.093 Uiso 1 1 calc GR U . . .
H19B H 0.0621 0.7254 0.2612 0.093 Uiso 1 1 calc GR U . . .
H19C H -0.0261 0.7066 0.3390 0.093 Uiso 1 1 calc GR U . . .
C20 C 0.8109(9) 0.6327(10) 0.4876(9) 0.044(2) Uani 1 1 d . U . . .
C21 C 0.9575(11) 0.6604(14) 0.5577(13) 0.069(3) Uani 1 1 d . U . . .
H21A H 0.9715 0.6923 0.6405 0.104 Uiso 1 1 calc GR U . . .
H21B H 1.0221 0.7272 0.5479 0.104 Uiso 1 1 calc GR U . . .
H21C H 0.9753 0.5800 0.5308 0.104 Uiso 1 1 calc GR U . . .
C22 C 0.3299(10) 0.6499(9) 0.1666(8) 0.0432(19) Uani 1 1 d . U . . .
C23 C 0.2072(15) 0.6467(17) 0.0835(12) 0.078(4) Uani 1 1 d . U . . .
H23A H 0.1800 0.7172 0.1242 0.118 Uiso 1 1 calc GR U . . .
H23B H 0.1297 0.5621 0.0510 0.118 Uiso 1 1 calc GR U . . .
H23C H 0.2302 0.6586 0.0201 0.118 Uiso 1 1 calc GR U . . .
C24 C 0.5571(15) 0.3941(14) 0.1002(10) 0.072(4) Uani 1 1 d D U . . .
H24A H 0.5464 0.4518 0.0641 0.108 Uiso 1 1 calc GR U . . .
H24B H 0.4697 0.3170 0.0644 0.108 Uiso 1 1 calc GR U . . .
H24C H 0.6327 0.3663 0.0881 0.108 Uiso 1 1 calc GR U . . .


_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
Y1 Y2 3.9794(11) . ?
Y1 O1 2.191(7) . ?
Y1 O2 2.393(5) . ?
Y1 O3 2.297(6) . ?
Y1 O4 2.432(6) . ?
Y1 O5 2.428(7) . ?
Y1 O11 2.382(6) 2_666 ?
Y1 O12 2.302(6) 2_666 ?
Y1 N1 2.563(7) . ?
Y1 C18 2.827(9) . ?
Y2 O2 2.382(6) . ?
Y2 O6 2.175(6) . ?
Y2 O7 2.304(7) . ?
Y2 O8 2.364(7) . ?
Y2 O9 2.405(7) . ?
Y2 O10 2.448(6) . ?
Y2 O11 2.416(6) 2_666 ?
Y2 N2 2.507(7) . ?
Y2 C22 2.784(9) . ?
O1 C1 1.323(12) . ?
O2 C8 1.289(10) . ?
O3 C16 1.238(11) . ?
O4 C18 1.270(12) . ?
O5 C18 1.243(12) . ?
O6 C15 1.302(11) . ?
O7 C20 1.264(13) . ?
O8 H8 0.852(10) . ?
O8 C24 1.410(14) . ?
O9 C22 1.219(12) . ?
O10 C22 1.289(12) . ?
O11 Y1 2.382(6) 2_666 ?
O11 Y2 2.416(6) 2_666 ?
O11 C16 1.317(11) . ?
O12 Y1 2.302(6) 2_666 ?
O12 C20 1.231(11) . ?
N1 N4 1.374(10) . ?
N1 C7 1.277(12) . ?
N2 N3 1.383(11) . ?
N2 C9 1.281(12) . ?
N3 H3 0.8800 . ?
N3 C8 1.330(11) . ?
N4 H4 0.8800 . ?
N4 C8 1.327(12) . ?
C1 C2 1.418(14) . ?
C1 C6 1.427(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.350(19) . ?
C4 H4A 0.9500 . ?
C4 C5 1.361(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(16) . ?
C6 C7 1.444(14) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.444(13) . ?
C10 C11 1.394(14) . ?
C10 C15 1.420(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.427(13) . ?
C16 C17 1.505(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.488(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.491(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.470(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 Y1 Y2 167.6(2) . . ?
O1 Y1 O2 134.7(2) . . ?
O1 Y1 O3 86.3(3) . . ?
O1 Y1 O4 96.5(3) . . ?
O1 Y1 O5 98.0(3) . . ?
O1 Y1 O11 155.5(2) . 2_666 ?
O1 Y1 O12 77.3(3) . 2_666 ?
O1 Y1 N1 72.4(2) . . ?
O1 Y1 C18 97.9(3) . . ?
O2 Y1 Y2 33.46(14) . . ?
O2 Y1 O4 78.7(2) . . ?
O2 Y1 O5 112.7(2) . . ?
O2 Y1 N1 63.6(2) . . ?
O2 Y1 C18 96.4(2) . . ?
O3 Y1 Y2 86.27(17) . . ?
O3 Y1 O2 77.9(2) . . ?
O3 Y1 O4 149.5(2) . . ?
O3 Y1 O5 157.2(2) . . ?
O3 Y1 O11 89.7(2) . 2_666 ?
O3 Y1 O12 81.5(2) . 2_666 ?
O3 Y1 N1 82.1(2) . . ?
O3 Y1 C18 174.4(3) . . ?
O4 Y1 Y2 84.98(18) . . ?
O4 Y1 N1 70.0(2) . . ?
O4 Y1 C18 26.6(3) . . ?
O5 Y1 Y2 92.7(2) . . ?
O5 Y1 O4 52.6(2) . . ?
O5 Y1 N1 120.6(2) . . ?
O5 Y1 C18 26.0(3) . . ?
O11 Y1 Y2 34.25(14) 2_666 . ?
O11 Y1 O2 67.33(19) 2_666 . ?
O11 Y1 O4 99.1(2) 2_666 . ?
O11 Y1 O5 77.1(3) 2_666 . ?
O11 Y1 N1 130.9(2) 2_666 . ?
O11 Y1 C18 87.9(2) 2_666 . ?
O12 Y1 Y2 111.39(18) 2_666 . ?
O12 Y1 O2 139.6(2) 2_666 . ?
O12 Y1 O4 128.9(2) 2_666 . ?
O12 Y1 O5 77.8(3) 2_666 . ?
O12 Y1 O11 78.3(2) 2_666 2_666 ?
O12 Y1 N1 146.2(2) 2_666 . ?
O12 Y1 C18 103.1(3) 2_666 . ?
N1 Y1 Y2 96.71(15) . . ?
N1 Y1 C18 95.6(2) . . ?
C18 Y1 Y2 88.9(2) . . ?
O2 Y2 Y1 33.63(13) . . ?
O2 Y2 O9 116.9(2) . . ?
O2 Y2 O10 74.7(2) . . ?
O2 Y2 O11 66.95(19) . 2_666 ?
O2 Y2 N2 64.6(2) . . ?
O2 Y2 C22 97.3(2) . . ?
O6 Y2 Y1 164.6(2) . . ?
O6 Y2 O2 135.7(2) . . ?
O6 Y2 O7 89.0(3) . . ?
O6 Y2 O8 82.5(3) . . ?
O6 Y2 O9 81.9(2) . . ?
O6 Y2 O10 89.7(3) . . ?
O6 Y2 O11 155.6(2) . 2_666 ?
O6 Y2 N2 71.7(3) . . ?
O6 Y2 C22 84.2(3) . . ?
O7 Y2 Y1 98.65(19) . . ?
O7 Y2 O2 83.9(2) . . ?
O7 Y2 O8 79.7(3) . . ?
O7 Y2 O9 157.4(3) . . ?
O7 Y2 O10 147.7(3) . . ?
O7 Y2 O11 104.7(2) . 2_666 ?
O7 Y2 N2 71.8(3) . . ?
O7 Y2 C22 171.4(3) . . ?
O8 Y2 Y1 111.94(18) . . ?
O8 Y2 O2 138.1(2) . . ?
O8 Y2 O9 78.6(3) . . ?
O8 Y2 O10 132.0(3) . . ?
O8 Y2 O11 80.3(2) . 2_666 ?
O8 Y2 N2 141.4(3) . . ?
O8 Y2 C22 104.5(3) . . ?
O9 Y2 Y1 95.33(18) . . ?
O9 Y2 O10 53.4(2) . . ?
O9 Y2 O11 77.8(2) . 2_666 ?
O9 Y2 N2 123.7(2) . . ?
O9 Y2 C22 25.9(3) . . ?
O10 Y2 Y1 76.70(16) . . ?
O10 Y2 N2 77.1(2) . . ?
O10 Y2 C22 27.6(3) . . ?
O11 Y2 Y1 33.69(14) 2_666 . ?
O11 Y2 O10 89.1(2) 2_666 . ?
O11 Y2 N2 131.5(2) 2_666 . ?
O11 Y2 C22 83.6(2) 2_666 . ?
N2 Y2 Y1 97.88(17) . . ?
N2 Y2 C22 101.0(3) . . ?
C22 Y2 Y1 86.9(2) . . ?
C1 O1 Y1 143.2(7) . . ?
Y2 O2 Y1 112.9(2) . . ?
C8 O2 Y1 122.7(5) . . ?
C8 O2 Y2 121.7(5) . . ?
C16 O3 Y1 145.0(6) . . ?
C18 O4 Y1 94.3(5) . . ?
C18 O5 Y1 95.3(6) . . ?
C15 O6 Y2 140.0(6) . . ?
C20 O7 Y2 121.3(6) . . ?
Y2 O8 H8 126.1(18) . . ?
C24 O8 Y2 125.9(7) . . ?
C24 O8 H8 107.3(18) . . ?
C22 O9 Y2 94.7(6) . . ?
C22 O10 Y2 90.8(5) . . ?
Y1 O11 Y2 112.1(2) 2_666 2_666 ?
C16 O11 Y1 123.1(5) . 2_666 ?
C16 O11 Y2 124.5(5) . 2_666 ?
C20 O12 Y1 146.4(7) . 2_666 ?
N4 N1 Y1 114.8(5) . . ?
C7 N1 Y1 128.7(6) . . ?
C7 N1 N4 116.0(8) . . ?
N3 N2 Y2 115.2(5) . . ?
C9 N2 Y2 128.2(6) . . ?
C9 N2 N3 116.0(8) . . ?
N2 N3 H3 121.4 . . ?
C8 N3 N2 117.2(7) . . ?
C8 N3 H3 121.4 . . ?
N1 N4 H4 121.3 . . ?
C8 N4 N1 117.4(8) . . ?
C8 N4 H4 121.3 . . ?
O1 C1 C2 119.3(9) . . ?
O1 C1 C6 122.0(9) . . ?
C2 C1 C6 118.6(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(11) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 C2 122.8(11) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 H4A 120.5 . . ?
C3 C4 C5 119.0(12) . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(12) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C7 123.5(9) . . ?
C5 C6 C1 118.3(9) . . ?
C5 C6 C7 118.1(10) . . ?
N1 C7 C6 127.5(9) . . ?
N1 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
O2 C8 N3 120.1(7) . . ?
O2 C8 N4 120.4(8) . . ?
N4 C8 N3 119.5(8) . . ?
N2 C9 H9 116.8 . . ?
N2 C9 C10 126.3(9) . . ?
C10 C9 H9 116.8 . . ?
C11 C10 C9 118.9(9) . . ?
C11 C10 C15 119.1(9) . . ?
C15 C10 C9 121.9(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(11) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.5(10) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(10) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(10) . . ?
C15 C14 H14 119.9 . . ?
O6 C15 C10 122.4(8) . . ?
O6 C15 C14 119.6(9) . . ?
C10 C15 C14 118.0(8) . . ?
O3 C16 O11 125.0(8) . . ?
O3 C16 C17 117.8(8) . . ?
O11 C16 C17 117.1(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 Y1 59.1(5) . . ?
O4 C18 C19 121.3(9) . . ?
O5 C18 Y1 58.8(5) . . ?
O5 C18 O4 117.8(9) . . ?
O5 C18 C19 120.9(9) . . ?
C19 C18 Y1 179.6(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C21 117.2(9) . . ?
O12 C20 O7 120.9(9) . . ?
O12 C20 C21 121.9(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O9 C22 Y2 59.5(5) . . ?
O9 C22 O10 120.9(9) . . ?
O9 C22 C23 121.1(10) . . ?
O10 C22 Y2 61.6(5) . . ?
O10 C22 C23 118.0(10) . . ?
C23 C22 Y2 175.9(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Y1 O1 C1 C2 161.3(8) . . . . ?
Y1 O1 C1 C6 -19.3(16) . . . . ?
Y1 O2 C8 N3 -170.7(5) . . . . ?
Y1 O2 C8 N4 10.6(10) . . . . ?
Y1 O3 C16 O11 3.1(16) . . . . ?
Y1 O3 C16 C17 -174.5(8) . . . . ?
Y1 O4 C18 O5 -0.7(10) . . . . ?
Y1 O4 C18 C19 -179.9(9) . . . . ?
Y1 O5 C18 O4 0.7(10) . . . . ?
Y1 O5 C18 C19 179.9(9) . . . . ?
Y1 O11 C16 O3 88.5(9) 2_666 . . . ?
Y1 O11 C16 C17 -93.9(9) 2_666 . . . ?
Y1 O12 C20 O7 144.1(10) 2_666 . . . ?
Y1 O12 C20 C21 -38.6(19) 2_666 . . . ?
Y1 N1 N4 C8 -6.2(9) . . . . ?
Y1 N1 C7 C6 5.5(13) . . . . ?
Y2 O2 C8 N3 -10.6(10) . . . . ?
Y2 O2 C8 N4 170.7(6) . . . . ?
Y2 O6 C15 C10 -27.9(15) . . . . ?
Y2 O6 C15 C14 150.7(8) . . . . ?
Y2 O7 C20 O12 -6.6(14) . . . . ?
Y2 O7 C20 C21 176.0(9) . . . . ?
Y2 O9 C22 O10 -4.2(10) . . . . ?
Y2 O9 C22 C23 175.3(11) . . . . ?
Y2 O10 C22 O9 4.1(10) . . . . ?
Y2 O10 C22 C23 -175.4(10) . . . . ?
Y2 O11 C16 O3 -84.6(10) 2_666 . . . ?
Y2 O11 C16 C17 93.0(9) 2_666 . . . ?
Y2 N2 N3 C8 6.6(9) . . . . ?
Y2 N2 C9 C10 11.5(14) . . . . ?
O1 C1 C2 C3 -179.9(10) . . . . ?
O1 C1 C6 C5 -179.0(10) . . . . ?
O1 C1 C6 C7 0.9(14) . . . . ?
N1 N4 C8 O2 -2.1(11) . . . . ?
N1 N4 C8 N3 179.2(7) . . . . ?
N2 N3 C8 O2 2.0(11) . . . . ?
N2 N3 C8 N4 -179.3(7) . . . . ?
N2 C9 C10 C11 -172.7(10) . . . . ?
N2 C9 C10 C15 10.9(15) . . . . ?
N3 N2 C9 C10 -178.0(8) . . . . ?
N4 N1 C7 C6 177.3(8) . . . . ?
C1 C2 C3 C4 -2.4(19) . . . . ?
C1 C6 C7 N1 3.1(15) . . . . ?
C2 C1 C6 C5 0.4(14) . . . . ?
C2 C1 C6 C7 -179.7(9) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C1 0.1(17) . . . . ?
C4 C5 C6 C7 -179.8(11) . . . . ?
C5 C6 C7 N1 -176.9(10) . . . . ?
C6 C1 C2 C3 0.7(15) . . . . ?
C7 N1 N4 C8 -179.2(8) . . . . ?
C9 N2 N3 C8 -165.2(8) . . . . ?
C9 C10 C11 C12 -174.2(10) . . . . ?
C9 C10 C15 O6 -6.9(14) . . . . ?
C9 C10 C15 C14 174.4(9) . . . . ?
C10 C11 C12 C13 -1.2(19) . . . . ?
C11 C10 C15 O6 176.6(9) . . . . ?
C11 C10 C15 C14 -2.0(14) . . . . ?
C11 C12 C13 C14 -0.4(19) . . . . ?
C12 C13 C14 C15 0.7(18) . . . . ?
C13 C14 C15 O6 -178.1(10) . . . . ?
C13 C14 C15 C10 0.5(15) . . . . ?
C15 C10 C11 C12 2.4(17) . . . . ?

_olex2_date_sample_data_collection 2017-07-25
_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.633
