# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_balkus_ab829_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2206798'
loop_
_audit_author_name
_audit_author_address
'Zhifeng Xiao'
;Texas A M University
United States of America
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H58 N10 O16 Y2, C3 H7 N O, H2 O'
_chemical_formula_sum            'C75 H67 N11 O18 Y2'
_chemical_formula_weight         1588.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   11.8512(12)
_cell_length_b                   16.2294(16)
_cell_length_c                   19.309(2)
_cell_angle_alpha                78.447(3)
_cell_angle_beta                 75.155(3)
_cell_angle_gamma                89.692(3)
_cell_volume                     3512.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      36.41
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.7857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            335216
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.873
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22971
_reflns_number_total             32879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         32879
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+7.1266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C6, N11, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C4) = Uanis(N11) = Uanis(C5) = Uanis(C6)
4.a Free rotating group:
 O1(H1D,H1E)
4.b Aromatic/amide H refined with riding coordinates:
 C65(H65), C30(H30), C27(H27), C47(H47), C45(H45), C42(H42), C67(H67),
 C22(H22), C39(H39), C20(H20), C25(H25), C9(H9), C19(H19), C3(H3), C21(H21),
 C31(H31), C70(H70), C71(H71), C41(H41), C51(H51), C73(H73), C12(H12), C72(H72),
  C54(H54), C40(H40), C53(H53), C32(H32), C33(H33), C59(H59), C52(H52),
 C62(H62), C61(H61), C60(H60), C14(H14), C4(H4)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C11(H11A,
 H11B,H11C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.37707(2) 0.42323(2) 0.98724(2) 0.01228(4) Uani 1 1 d . . . . .
Y2 Y -0.12436(2) 0.90921(2) 0.50574(2) 0.01140(4) Uani 1 1 d . . . . .
O5 O 0.05596(13) 0.96535(10) 0.43515(8) 0.0156(3) Uani 1 1 d . . . . .
O8 O 0.15651(14) 0.95634(10) 0.55591(8) 0.0150(3) Uani 1 1 d . . . . .
O15 O 0.56499(14) 0.47582(11) 0.92893(8) 0.0169(3) Uani 1 1 d . . . . .
O11 O 0.50937(14) 0.64762(10) 0.93940(8) 0.0166(3) Uani 1 1 d . . . . .
O6 O 0.22303(14) 1.03745(11) 0.38869(9) 0.0195(3) Uani 1 1 d . . . . .
O7 O 0.00632(14) 0.86309(10) 0.57602(8) 0.0158(3) Uani 1 1 d . . . . .
O16 O 0.73767(14) 0.53901(11) 0.90222(9) 0.0192(3) Uani 1 1 d . . . . .
O18 O 1.13561(15) 0.11670(11) 0.60816(9) 0.0192(3) Uani 1 1 d . . . . .
O12 O 0.35732(14) 0.56436(10) 0.94074(8) 0.0163(3) Uani 1 1 d . . . . .
O10 O 0.60946(16) 0.57477(11) 0.14080(9) 0.0227(3) Uani 1 1 d . . . . .
O4 O -0.32548(14) 0.90746(11) 0.50671(9) 0.0204(3) Uani 1 1 d . . . . .
O13 O 0.18465(15) 0.43330(12) 0.96923(10) 0.0222(3) Uani 1 1 d . . . . .
O9 O 0.55284(16) 0.68734(11) 0.07796(9) 0.0209(3) Uani 1 1 d . . . . .
O17 O 1.03960(16) 0.21082(11) 0.55118(9) 0.0209(3) Uani 1 1 d . . . . .
O14 O 0.25941(15) 0.30285(11) 1.05459(10) 0.0215(3) Uani 1 1 d . . . . .
O3 O -0.21160(16) 0.78749(11) 0.58808(10) 0.0245(4) Uani 1 1 d . . . . .
N8 N 0.05941(18) 0.46711(13) 0.89808(11) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.25282(16) 0.84533(12) 0.21297(10) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.43227(18) 0.75379(13) 0.32775(10) 0.0181(3) Uani 1 1 d . . . . .
N5 N 0.28807(18) 0.69602(12) 0.69237(10) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.98370(17) 0.30319(12) 0.79129(10) 0.0177(3) Uani 1 1 d . . . . .
N10 N -0.46250(18) 0.92587(14) 0.44242(12) 0.0232(4) Uani 1 1 d . . . . .
N6 N 0.25807(16) 0.84097(12) 0.81202(10) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.79688(17) 0.40447(13) 0.68686(10) 0.0177(3) Uani 1 1 d . . . . .
C57 C 0.70574(18) 0.45931(14) 0.81859(11) 0.0146(3) Uani 1 1 d . . . . .
C56 C 0.66641(18) 0.49296(13) 0.88769(11) 0.0142(3) Uani 1 1 d . . . . .
N9 N 0.0868(2) 0.23641(15) 1.06440(12) 0.0260(4) Uani 1 1 d . . . . .
C36 C 0.15148(18) 0.98186(13) 0.38742(10) 0.0137(3) Uani 1 1 d . . . . .
C37 C 0.18242(18) 0.93336(13) 0.32706(10) 0.0137(3) Uani 1 1 d . . . . .
C26 C 0.25446(19) 0.76414(13) 0.71799(11) 0.0149(3) Uani 1 1 d . . . . .
C65 C 0.78797(18) 0.40006(14) 0.81359(11) 0.0151(4) Uani 1 1 d . . . . .
H65 H 0.814951 0.375868 0.855090 0.018 Uiso 1 1 calc R U . . .
C75 C 1.07821(19) 0.18229(14) 0.60543(11) 0.0156(4) Uani 1 1 d . . . . .
C30 C 0.1874(2) 0.73404(14) 0.52216(11) 0.0176(4) Uani 1 1 d . . . . .
H30 H 0.143125 0.772014 0.496794 0.021 Uiso 1 1 calc R U . . .
C43 C 0.16794(19) 0.90205(14) 0.21211(11) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.28384(19) 0.84729(13) 0.87595(11) 0.0148(3) Uani 1 1 d . . . . .
C24 C 0.28217(19) 0.77080(14) 0.78763(11) 0.0151(3) Uani 1 1 d . . . . .
C18 C 0.33609(18) 0.78221(14) 0.91643(11) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.19585(19) 0.82826(13) 0.68213(11) 0.0147(3) Uani 1 1 d . . . . .
H27 H 0.175464 0.877348 0.701427 0.018 Uiso 1 1 calc R U . . .
C55 C 0.5197(2) 0.69918(14) 0.32792(11) 0.0173(4) Uani 1 1 d . . . . .
C47 C 0.43627(19) 0.73620(13) 0.20637(11) 0.0148(3) Uani 1 1 d . . . . .
H47 H 0.405418 0.751398 0.165002 0.018 Uiso 1 1 calc R U . . .
C45 C 0.26486(18) 0.87459(14) 0.32838(11) 0.0146(3) Uani 1 1 d . . . . .
H45 H 0.299115 0.862075 0.368470 0.017 Uiso 1 1 calc R U . . .
C46 C 0.39223(18) 0.77120(13) 0.26908(11) 0.0147(3) Uani 1 1 d . . . . .
C42 C 0.1142(2) 0.91303(15) 0.15358(11) 0.0194(4) Uani 1 1 d . . . . .
H42 H 0.138463 0.881595 0.116226 0.023 Uiso 1 1 calc R U . . .
C38 C 0.13020(18) 0.94923(14) 0.26776(11) 0.0145(3) Uani 1 1 d . . . . .
C44 C 0.29891(18) 0.83235(13) 0.26929(11) 0.0140(3) Uani 1 1 d . . . . .
C68 C 1.05266(18) 0.22531(13) 0.66976(11) 0.0145(3) Uani 1 1 d . . . . .
C49 C 0.52304(19) 0.68068(13) 0.20565(11) 0.0151(3) Uani 1 1 d . . . . .
C50 C 0.5690(2) 0.66006(14) 0.26802(11) 0.0165(4) Uani 1 1 d . . . . .
C48 C 0.56513(19) 0.64543(14) 0.13785(11) 0.0163(4) Uani 1 1 d . . . . .
C67 C 0.96249(19) 0.27841(14) 0.67646(11) 0.0152(3) Uani 1 1 d . . . . .
H67 H 0.921627 0.290127 0.639471 0.018 Uiso 1 1 calc R U . . .
C17 C 0.35977(18) 0.70778(13) 0.88845(11) 0.0144(3) Uani 1 1 d . . . . .
C28 C 0.16868(18) 0.81890(13) 0.61914(11) 0.0135(3) Uani 1 1 d . . . . .
C22 C 0.2570(2) 0.92219(14) 0.90241(12) 0.0185(4) Uani 1 1 d . . . . .
H22 H 0.223203 0.966466 0.875422 0.022 Uiso 1 1 calc R U . . .
C69 C 1.11462(19) 0.21100(14) 0.72519(11) 0.0161(4) Uani 1 1 d . . . . .
C74 C 1.0751(2) 0.25202(14) 0.78519(12) 0.0174(4) Uani 1 1 d . . . . .
C66 C 0.92968(19) 0.31611(14) 0.73849(11) 0.0153(4) Uani 1 1 d . . . . .
C39 C 0.0417(2) 1.00703(15) 0.26240(12) 0.0183(4) Uani 1 1 d . . . . .
H39 H 0.016988 1.039719 0.298763 0.022 Uiso 1 1 calc R U . . .
C16 C 0.41357(18) 0.63367(13) 0.92675(10) 0.0141(3) Uani 1 1 d . . . . .
C20 C 0.3303(2) 0.86668(16) 1.00697(12) 0.0206(4) Uani 1 1 d . . . . .
H20 H 0.345053 0.873709 1.051600 0.025 Uiso 1 1 calc R U . . .
C58 C 0.6660(2) 0.49381(15) 0.75603(11) 0.0175(4) Uani 1 1 d . . . . .
C25 C 0.33164(19) 0.70197(14) 0.82486(11) 0.0159(4) Uani 1 1 d . . . . .
H25 H 0.345354 0.652016 0.806024 0.019 Uiso 1 1 calc R U . . .
C9 C 0.1615(2) 0.47290(15) 0.91311(14) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.220876 0.509823 0.878635 0.025 Uiso 1 1 calc R U . . .
C34 C 0.2668(2) 0.68815(14) 0.62783(12) 0.0175(4) Uani 1 1 d . . . . .
C19 C 0.3588(2) 0.79389(15) 0.98258(11) 0.0179(4) Uani 1 1 d . . . . .
H19 H 0.393929 0.750926 1.010039 0.021 Uiso 1 1 calc R U . . .
C29 C 0.20427(19) 0.74706(13) 0.58926(11) 0.0143(3) Uani 1 1 d . . . . .
C3 C -0.3577(2) 0.93867(15) 0.45135(13) 0.0190(4) Uani 1 1 d . . . . .
H3 H -0.302929 0.974463 0.412445 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2794(2) 0.93127(15) 0.96656(13) 0.0205(4) Uani 1 1 d . . . . .
H21 H 0.260477 0.981666 0.984004 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0361(2) 0.41239(18) 0.94807(14) 0.0254(5) Uani 1 1 d . . . . .
H7A H -0.044815 0.362244 0.928487 0.038 Uiso 1 1 calc R U . . .
H7B H -0.108648 0.442568 0.953583 0.038 Uiso 1 1 calc R U . . .
H7C H -0.019193 0.395434 0.995888 0.038 Uiso 1 1 calc R U . . .
C64 C 0.83290(19) 0.37487(14) 0.74583(11) 0.0157(4) Uani 1 1 d . . . . .
C31 C 0.2345(2) 0.66713(17) 0.49370(14) 0.0250(5) Uani 1 1 d . . . . .
H31 H 0.224549 0.659650 0.448045 0.030 Uiso 1 1 calc R U . . .
C70 C 1.2125(2) 0.16043(15) 0.72467(12) 0.0196(4) Uani 1 1 d . . . . .
H70 H 1.242075 0.133700 0.684634 0.024 Uiso 1 1 calc R U . . .
C35 C 0.10466(18) 0.88532(13) 0.58018(10) 0.0136(3) Uani 1 1 d . . . . .
C63 C 0.7143(2) 0.46299(15) 0.69141(11) 0.0184(4) Uani 1 1 d . . . . .
C71 C 1.2651(2) 0.14952(16) 0.78095(13) 0.0218(4) Uani 1 1 d . . . . .
H71 H 1.330278 0.114946 0.779683 0.026 Uiso 1 1 calc R U . . .
C41 C 0.0279(2) 0.96839(16) 0.15040(12) 0.0214(4) Uani 1 1 d . . . . .
H41 H -0.008097 0.974919 0.111084 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6641(2) 0.60800(16) 0.27290(13) 0.0219(4) Uani 1 1 d . . . . .
H51 H 0.698328 0.580921 0.233779 0.026 Uiso 1 1 calc R U . . .
C73 C 1.1317(2) 0.23960(16) 0.84232(13) 0.0225(4) Uani 1 1 d . . . . .
H73 H 1.105014 0.266941 0.882274 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1990(2) 0.25577(15) 1.03346(13) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.235675 0.232229 0.992544 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0405(3) 0.51023(18) 0.82895(15) 0.0291(5) Uani 1 1 d . . . . .
H8A H 0.108425 0.547966 0.801563 0.044 Uiso 1 1 calc R U . . .
H8B H -0.029399 0.543119 0.838155 0.044 Uiso 1 1 calc R U . . .
H8C H 0.029644 0.468751 0.800356 0.044 Uiso 1 1 calc R U . . .
C2 C -0.4916(3) 0.9656(2) 0.37499(17) 0.0333(6) Uani 1 1 d . . . . .
H2A H -0.426041 1.003332 0.343557 0.050 Uiso 1 1 calc R U . . .
H2B H -0.561365 0.998116 0.386656 0.050 Uiso 1 1 calc R U . . .
H2C H -0.506823 0.922223 0.349380 0.050 Uiso 1 1 calc R U . . .
N7 N 0.5850(3) 0.9340(2) 0.83870(18) 0.0446(7) Uani 1 1 d . . . . .
C72 C 1.2239(2) 0.18901(17) 0.84091(13) 0.0240(5) Uani 1 1 d . . . . .
H72 H 1.260331 0.180304 0.880089 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5643(2) 0.68369(17) 0.39053(13) 0.0252(5) Uani 1 1 d . . . . .
H54 H 0.529351 0.708204 0.431187 0.030 Uiso 1 1 calc R U . . .
C40 C -0.0085(2) 1.01613(16) 0.20521(12) 0.0218(4) Uani 1 1 d . . . . .
H40 H -0.068299 1.054864 0.202252 0.026 Uiso 1 1 calc R U . . .
C53 C 0.6567(3) 0.63399(18) 0.39296(13) 0.0274(5) Uani 1 1 d . . . . .
H53 H 0.686950 0.624813 0.434768 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2977(3) 0.60932(18) 0.53169(16) 0.0319(6) Uani 1 1 d . . . . .
H32 H 0.330819 0.563360 0.511187 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3120(3) 0.61856(17) 0.59783(15) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.352591 0.577974 0.623718 0.034 Uiso 1 1 calc R U . . .
C1 C -0.5513(2) 0.8705(2) 0.49688(18) 0.0320(6) Uani 1 1 d . . . . .
H1A H -0.570570 0.823439 0.476416 0.048 Uiso 1 1 calc R U . . .
H1B H -0.621486 0.901742 0.511366 0.048 Uiso 1 1 calc R U . . .
H1C H -0.522106 0.848713 0.539823 0.048 Uiso 1 1 calc R U . . .
O2 O 0.4879(3) 1.05413(18) 0.8418(2) 0.0641(9) Uani 1 1 d . . . . .
C59 C 0.5848(2) 0.55770(18) 0.75458(13) 0.0254(5) Uani 1 1 d . . . . .
H59 H 0.551506 0.578215 0.797756 0.030 Uiso 1 1 calc R U . . .
C52 C 0.7073(2) 0.59619(17) 0.33338(13) 0.0258(5) Uani 1 1 d . . . . .
H52 H 0.772254 0.562042 0.335153 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6801(2) 0.49797(18) 0.62731(13) 0.0270(5) Uani 1 1 d . . . . .
H62 H 0.711828 0.477965 0.583679 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0211(3) 0.1791(2) 1.03777(17) 0.0360(7) Uani 1 1 d . . . . .
H11A H -0.037508 0.210123 1.016734 0.054 Uiso 1 1 calc R U . . .
H11B H -0.017969 0.133761 1.078574 0.054 Uiso 1 1 calc R U . . .
H11C H 0.074812 0.154903 1.000182 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6023(3) 0.5600(2) 0.62710(14) 0.0346(7) Uani 1 1 d . . . . .
H61 H 0.580459 0.582986 0.583409 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0245(3) 0.2719(2) 1.12536(19) 0.0422(8) Uani 1 1 d . . . . .
H10A H 0.003203 0.227529 1.169706 0.063 Uiso 1 1 calc R U . . .
H10B H -0.046468 0.296852 1.115066 0.063 Uiso 1 1 calc R U . . .
H10C H 0.074548 0.315557 1.132692 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5537(3) 0.5902(2) 0.69162(14) 0.0335(6) Uani 1 1 d . . . . .
H60 H 0.499290 0.633346 0.691132 0.040 Uiso 1 1 calc R U . . .
N11 N -0.1566(4) 0.7023(3) 0.6803(3) 0.0834(9) Uani 1 1 d . U . . .
C14 C 0.5456(3) 0.9988(3) 0.8673(2) 0.0490(9) Uani 1 1 d . . . . .
H14 H 0.563328 1.003166 0.911767 0.059 Uiso 1 1 calc R U . . .
C4 C -0.1585(5) 0.7286(4) 0.6125(3) 0.0834(9) Uani 1 1 d . U . . .
H4 H -0.113640 0.698803 0.578074 0.100 Uiso 1 1 calc R U . . .
C15 C 0.5573(4) 0.9193(3) 0.7725(2) 0.0538(10) Uani 1 1 d . . . . .
H15A H 0.497718 0.957775 0.760636 0.081 Uiso 1 1 calc R U . . .
H15B H 0.527502 0.861013 0.780681 0.081 Uiso 1 1 calc R U . . .
H15C H 0.628003 0.929409 0.731741 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6558(4) 0.8738(3) 0.8706(3) 0.0675(13) Uani 1 1 d . . . . .
H13A H 0.735011 0.878352 0.838114 0.101 Uiso 1 1 calc R U . . .
H13B H 0.621837 0.816864 0.877522 0.101 Uiso 1 1 calc R U . . .
H13C H 0.659130 0.884936 0.918145 0.101 Uiso 1 1 calc R U . . .
C5 C -0.2262(5) 0.7449(3) 0.7328(3) 0.0834(9) Uani 1 1 d . U . . .
H5A H -0.176712 0.786270 0.743641 0.125 Uiso 1 1 calc R U . . .
H5B H -0.262063 0.704002 0.777858 0.125 Uiso 1 1 calc R U . . .
H5C H -0.287482 0.773794 0.713057 0.125 Uiso 1 1 calc R U . . .
C6 C -0.0805(5) 0.6370(3) 0.7021(3) 0.0834(9) Uani 1 1 d . U . . .
H6A H -0.050843 0.607483 0.662010 0.125 Uiso 1 1 calc R U . . .
H6B H -0.124685 0.596820 0.745490 0.125 Uiso 1 1 calc R U . . .
H6C H -0.014720 0.662712 0.713637 0.125 Uiso 1 1 calc R U . . .
O1 O 0.3944(3) 1.13268(19) 0.95420(17) 0.0540(7) Uiso 1 1 d G . . . .
H1D H 0.434176 1.106545 0.921388 0.081 Uiso 1 1 d G U . . .
H1E H 0.432413 1.181027 0.945262 0.081 Uiso 1 1 d G 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 Y1 4.0309(5) 2_667 ?
Y1 O15 2.7239(16) 2_667 ?
Y1 O15 2.3036(17) . ?
Y1 O11 2.3341(15) 2_667 ?
Y1 O16 2.4099(16) 2_667 ?
Y1 O12 2.3206(16) . ?
Y1 O10 2.4298(16) 2_666 ?
Y1 O13 2.3932(17) . ?
Y1 O9 2.4182(16) 2_666 ?
Y1 O14 2.3526(18) . ?
Y1 C56 2.936(2) 2_667 ?
Y1 C48 2.787(2) 2_666 ?
Y2 O5 2.7436(16) 2_576 ?
Y2 O5 2.2991(16) . ?
Y2 O8 2.3467(15) 2_576 ?
Y2 O6 2.3973(16) 2_576 ?
Y2 O7 2.3362(15) . ?
Y2 O18 2.3563(15) 2_666 ?
Y2 O4 2.3791(17) . ?
Y2 O17 2.5066(16) 2_666 ?
Y2 O3 2.3282(18) . ?
Y2 C36 2.933(2) 2_576 ?
Y2 C75 2.789(2) 2_666 ?
O5 C36 1.254(3) . ?
O8 C35 1.253(3) . ?
O15 C56 1.257(3) . ?
O11 C16 1.252(3) . ?
O6 C36 1.249(3) . ?
O7 C35 1.249(3) . ?
O16 C56 1.250(3) . ?
O18 C75 1.260(3) . ?
O12 C16 1.256(3) . ?
O10 C48 1.256(3) . ?
O4 C3 1.239(3) . ?
O13 C9 1.239(3) . ?
O9 C48 1.261(3) . ?
O17 C75 1.253(3) . ?
O14 C12 1.243(3) . ?
O3 C4 1.224(5) . ?
N8 C9 1.322(3) . ?
N8 C7 1.452(4) . ?
N8 C8 1.449(3) . ?
N1 C43 1.361(3) . ?
N1 C44 1.318(3) . ?
N2 C55 1.360(3) . ?
N2 C46 1.317(3) . ?
N5 C26 1.319(3) . ?
N5 C34 1.363(3) . ?
N4 C74 1.356(3) . ?
N4 C66 1.319(3) . ?
N10 C3 1.320(3) . ?
N10 C2 1.456(4) . ?
N10 C1 1.444(4) . ?
N6 C23 1.368(3) . ?
N6 C24 1.320(3) . ?
N3 C64 1.318(3) . ?
N3 C63 1.359(3) . ?
C57 C56 1.505(3) . ?
C57 C65 1.365(3) . ?
C57 C58 1.419(3) . ?
N9 C12 1.321(3) . ?
N9 C11 1.463(4) . ?
N9 C10 1.444(4) . ?
C36 C37 1.503(3) . ?
C37 C45 1.363(3) . ?
C37 C38 1.415(3) . ?
C26 C24 1.487(3) . ?
C26 C27 1.412(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.420(3) . ?
C75 C68 1.508(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.416(3) . ?
C30 C31 1.367(3) . ?
C43 C42 1.415(3) . ?
C43 C38 1.422(3) . ?
C23 C18 1.421(3) . ?
C23 C22 1.415(3) . ?
C24 C25 1.413(3) . ?
C18 C17 1.418(3) . ?
C18 C19 1.419(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(3) . ?
C55 C50 1.423(3) . ?
C55 C54 1.417(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.418(3) . ?
C47 C49 1.363(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.417(3) . ?
C46 C44 1.482(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.363(3) . ?
C38 C39 1.413(3) . ?
C68 C67 1.366(3) . ?
C68 C69 1.428(3) . ?
C49 C50 1.426(3) . ?
C49 C48 1.501(3) . ?
C50 C51 1.416(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.419(3) . ?
C17 C16 1.509(3) . ?
C17 C25 1.373(3) . ?
C28 C29 1.418(3) . ?
C28 C35 1.504(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.367(3) . ?
C69 C74 1.426(3) . ?
C69 C70 1.417(3) . ?
C74 C73 1.413(3) . ?
C66 C64 1.485(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.367(3) . ?
C20 C21 1.406(3) . ?
C58 C63 1.420(3) . ?
C58 C59 1.412(3) . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C34 C29 1.417(3) . ?
C34 C33 1.412(3) . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.406(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(3) . ?
C63 C62 1.411(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.412(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.413(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.362(3) . ?
C12 H12 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N7 C14 1.313(5) . ?
N7 C15 1.462(5) . ?
N7 C13 1.434(5) . ?
C72 H72 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.361(4) . ?
C40 H40 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.409(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(3) . ?
C33 H33 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C14 1.227(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(3) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.361(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.414(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C60 H60 0.9500 . ?
N11 C4 1.299(7) . ?
N11 C5 1.427(8) . ?
N11 C6 1.455(7) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 H1D 0.8694 . ?
O1 H1E 0.8705 . ?

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
O15 Y1 Y1 40.44(4) . 2_667 ?
O15 Y1 Y1 33.27(3) 2_667 2_667 ?
O15 Y1 O15 73.70(6) . 2_667 ?
O15 Y1 O11 75.62(6) . 2_667 ?
O15 Y1 O16 123.58(6) . 2_667 ?
O15 Y1 O12 75.31(6) . . ?
O15 Y1 O10 76.77(6) . 2_666 ?
O15 Y1 O13 139.51(6) . . ?
O15 Y1 O9 80.19(6) . 2_666 ?
O15 Y1 O14 145.38(6) . . ?
O15 Y1 C56 99.01(6) . 2_667 ?
O15 Y1 C56 25.32(5) 2_667 2_667 ?
O15 Y1 C48 76.06(6) . 2_666 ?
O15 Y1 C48 149.75(6) 2_667 2_666 ?
O11 Y1 Y1 67.67(4) 2_667 2_667 ?
O11 Y1 O15 69.37(5) 2_667 2_667 ?
O11 Y1 O16 85.65(6) 2_667 2_667 ?
O11 Y1 O10 128.64(6) 2_667 2_666 ?
O11 Y1 O13 144.64(6) 2_667 . ?
O11 Y1 O9 79.51(6) 2_667 2_666 ?
O11 Y1 O14 76.36(6) 2_667 . ?
O11 Y1 C56 76.05(6) 2_667 2_667 ?
O11 Y1 C48 104.01(6) 2_667 2_666 ?
O16 Y1 Y1 83.17(4) 2_667 2_667 ?
O16 Y1 O15 49.93(5) 2_667 2_667 ?
O16 Y1 O10 145.30(6) 2_667 2_666 ?
O16 Y1 O9 147.75(6) 2_667 2_666 ?
O16 Y1 C56 24.62(6) 2_667 2_667 ?
O16 Y1 C48 160.11(6) 2_667 2_666 ?
O12 Y1 Y1 66.74(4) . 2_667 ?
O12 Y1 O15 68.29(5) . 2_667 ?
O12 Y1 O11 133.67(6) . 2_667 ?
O12 Y1 O16 81.34(6) . 2_667 ?
O12 Y1 O10 77.40(6) . 2_666 ?
O12 Y1 O13 73.81(6) . . ?
O12 Y1 O9 129.01(5) . 2_666 ?
O12 Y1 O14 139.32(6) . . ?
O12 Y1 C56 73.83(6) . 2_667 ?
O12 Y1 C48 103.00(6) . 2_666 ?
O10 Y1 Y1 112.36(5) 2_666 2_667 ?
O10 Y1 O15 139.15(6) 2_666 2_667 ?
O10 Y1 C56 151.02(6) 2_666 2_667 ?
O10 Y1 C48 26.75(6) 2_666 2_666 ?
O13 Y1 Y1 137.76(5) . 2_667 ?
O13 Y1 O15 116.89(5) . 2_667 ?
O13 Y1 O16 76.45(6) . 2_667 ?
O13 Y1 O10 71.48(6) . 2_666 ?
O13 Y1 O9 99.77(6) . 2_666 ?
O13 Y1 C56 96.87(6) . 2_667 ?
O13 Y1 C48 86.06(6) . 2_666 ?
O9 Y1 Y1 116.37(5) 2_666 2_667 ?
O9 Y1 O15 143.26(5) 2_666 2_667 ?
O9 Y1 O10 53.59(5) 2_666 2_666 ?
O9 Y1 C56 154.90(6) 2_666 2_667 ?
O9 Y1 C48 26.87(6) 2_666 2_666 ?
O14 Y1 Y1 138.37(4) . 2_667 ?
O14 Y1 O15 114.22(6) . 2_667 ?
O14 Y1 O16 73.68(6) . 2_667 ?
O14 Y1 O10 106.16(6) . 2_666 ?
O14 Y1 O13 69.48(6) . . ?
O14 Y1 O9 75.06(6) . 2_666 ?
O14 Y1 C56 93.55(6) . 2_667 ?
O14 Y1 C48 91.50(7) . 2_666 ?
C56 Y1 Y1 58.58(4) 2_667 2_667 ?
C48 Y1 Y1 116.50(5) 2_666 2_667 ?
C48 Y1 C56 174.80(7) 2_666 2_667 ?
O5 Y2 O5 71.00(5) . 2_576 ?
O5 Y2 O8 73.99(6) . 2_576 ?
O5 Y2 O6 120.82(6) . 2_576 ?
O5 Y2 O7 74.54(6) . . ?
O5 Y2 O18 80.65(6) . 2_666 ?
O5 Y2 O4 141.88(6) . . ?
O5 Y2 O17 77.67(6) . 2_666 ?
O5 Y2 O3 140.72(6) . . ?
O5 Y2 C36 25.24(5) 2_576 2_576 ?
O5 Y2 C36 96.24(6) . 2_576 ?
O5 Y2 C75 77.62(6) . 2_666 ?
O5 Y2 C75 148.59(6) 2_576 2_666 ?
O8 Y2 O5 67.77(5) 2_576 2_576 ?
O8 Y2 O6 82.50(6) 2_576 2_576 ?
O8 Y2 O18 78.05(6) 2_576 2_666 ?
O8 Y2 O4 74.03(6) 2_576 . ?
O8 Y2 O17 126.81(5) 2_576 2_666 ?
O8 Y2 C36 74.02(5) 2_576 2_576 ?
O8 Y2 C75 102.58(6) 2_576 2_666 ?
O6 Y2 O5 49.83(5) 2_576 2_576 ?
O6 Y2 O17 150.24(6) 2_576 2_666 ?
O6 Y2 C36 24.59(6) 2_576 2_576 ?
O6 Y2 C75 161.46(6) 2_576 2_666 ?
O7 Y2 O5 67.90(5) . 2_576 ?
O7 Y2 O8 131.77(6) . 2_576 ?
O7 Y2 O6 83.32(6) . 2_576 ?
O7 Y2 O18 130.60(6) . 2_666 ?
O7 Y2 O4 143.49(6) . . ?
O7 Y2 O17 79.67(5) . 2_666 ?
O7 Y2 C36 74.14(6) . 2_576 ?
O7 Y2 C75 105.24(6) . 2_666 ?
O18 Y2 O5 140.19(5) 2_666 2_576 ?
O18 Y2 O6 145.46(6) 2_666 2_576 ?
O18 Y2 O4 72.91(6) 2_666 . ?
O18 Y2 O17 53.38(5) 2_666 2_666 ?
O18 Y2 C36 151.62(6) 2_666 2_576 ?
O18 Y2 C75 26.68(6) 2_666 2_666 ?
O4 Y2 O5 114.31(5) . 2_576 ?
O4 Y2 O6 74.43(6) . 2_576 ?
O4 Y2 O17 106.16(6) . 2_666 ?
O4 Y2 C36 94.39(6) . 2_576 ?
O4 Y2 C75 89.68(6) . 2_666 ?
O17 Y2 O5 139.53(5) 2_666 2_576 ?
O17 Y2 C36 153.78(5) 2_666 2_576 ?
O17 Y2 C75 26.70(6) 2_666 2_666 ?
O3 Y2 O5 116.40(6) . 2_576 ?
O3 Y2 O8 145.30(6) . 2_576 ?
O3 Y2 O6 77.58(6) . 2_576 ?
O3 Y2 O7 73.78(6) . . ?
O3 Y2 O18 103.28(7) . 2_666 ?
O3 Y2 O4 73.39(6) . . ?
O3 Y2 O17 74.32(6) . 2_666 ?
O3 Y2 C36 96.87(6) . 2_576 ?
O3 Y2 C75 88.90(7) . 2_666 ?
C75 Y2 C36 173.69(6) 2_666 2_576 ?
Y2 O5 Y2 109.00(5) . 2_576 ?
C36 O5 Y2 165.17(14) . . ?
C36 O5 Y2 85.83(12) . 2_576 ?
C35 O8 Y2 139.11(14) . 2_576 ?
Y1 O15 Y1 106.30(6) . 2_667 ?
C56 O15 Y1 166.82(15) . . ?
C56 O15 Y1 86.79(12) . 2_667 ?
C16 O11 Y1 136.31(15) . 2_667 ?
C36 O6 Y2 102.45(13) . 2_576 ?
C35 O7 Y2 137.93(14) . . ?
C56 O16 Y1 101.95(13) . 2_667 ?
C75 O18 Y2 96.19(12) . 2_666 ?
C16 O12 Y1 139.22(14) . . ?
C48 O10 Y1 92.68(13) . 2_666 ?
C3 O4 Y2 121.23(15) . . ?
C9 O13 Y1 124.46(17) . . ?
C48 O9 Y1 93.08(13) . 2_666 ?
C75 O17 Y2 89.32(13) . 2_666 ?
C12 O14 Y1 129.06(16) . . ?
C4 O3 Y2 124.8(3) . . ?
C9 N8 C7 121.3(2) . . ?
C9 N8 C8 121.6(2) . . ?
C8 N8 C7 117.0(2) . . ?
C44 N1 C43 117.90(18) . . ?
C46 N2 C55 118.04(18) . . ?
C26 N5 C34 118.29(18) . . ?
C66 N4 C74 118.07(18) . . ?
C3 N10 C2 120.5(2) . . ?
C3 N10 C1 122.3(2) . . ?
C1 N10 C2 117.2(2) . . ?
C24 N6 C23 118.09(18) . . ?
C64 N3 C63 117.86(18) . . ?
C65 C57 C56 119.95(18) . . ?
C65 C57 C58 119.18(18) . . ?
C58 C57 C56 120.64(18) . . ?
O15 C56 Y1 67.89(11) . 2_667 ?
O15 C56 C57 120.99(19) . . ?
O16 C56 Y1 53.43(10) . 2_667 ?
O16 C56 O15 121.29(19) . . ?
O16 C56 C57 117.71(19) . . ?
C57 C56 Y1 170.87(15) . 2_667 ?
C12 N9 C11 121.3(2) . . ?
C12 N9 C10 120.9(2) . . ?
C10 N9 C11 117.7(3) . . ?
O5 C36 Y2 68.92(11) . 2_576 ?
O5 C36 C37 119.65(19) . . ?
O6 C36 Y2 52.97(10) . 2_576 ?
O6 C36 O5 121.88(19) . . ?
O6 C36 C37 118.46(18) . . ?
C37 C36 Y2 171.42(15) . 2_576 ?
C45 C37 C36 119.30(18) . . ?
C45 C37 C38 119.35(18) . . ?
C38 C37 C36 121.32(18) . . ?
N5 C26 C24 116.27(18) . . ?
N5 C26 C27 122.86(19) . . ?
C27 C26 C24 120.87(18) . . ?
C57 C65 H65 120.3 . . ?
C57 C65 C64 119.47(19) . . ?
C64 C65 H65 120.3 . . ?
O18 C75 Y2 57.13(10) . 2_666 ?
O18 C75 C68 119.13(18) . . ?
O17 C75 Y2 63.99(11) . 2_666 ?
O17 C75 O18 121.11(19) . . ?
O17 C75 C68 119.73(19) . . ?
C68 C75 Y2 175.51(15) . 2_666 ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
N1 C43 C42 118.02(18) . . ?
N1 C43 C38 122.91(18) . . ?
C42 C43 C38 119.07(19) . . ?
N6 C23 C18 122.90(19) . . ?
N6 C23 C22 118.06(19) . . ?
C22 C23 C18 119.04(19) . . ?
N6 C24 C26 118.01(18) . . ?
N6 C24 C25 123.12(18) . . ?
C25 C24 C26 118.87(19) . . ?
C17 C18 C23 117.08(18) . . ?
C17 C18 C19 123.83(19) . . ?
C19 C18 C23 119.07(19) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.29(19) . . ?
C28 C27 H27 120.4 . . ?
N2 C55 C50 123.08(19) . . ?
N2 C55 C54 117.06(19) . . ?
C54 C55 C50 119.8(2) . . ?
C46 C47 H47 120.1 . . ?
C49 C47 H47 120.1 . . ?
C49 C47 C46 119.76(19) . . ?
C37 C45 H45 120.4 . . ?
C37 C45 C44 119.28(19) . . ?
C44 C45 H45 120.4 . . ?
N2 C46 C47 123.19(19) . . ?
N2 C46 C44 117.20(18) . . ?
C47 C46 C44 119.59(18) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C37 C38 C43 117.17(19) . . ?
C39 C38 C37 123.66(18) . . ?
C39 C38 C43 119.15(18) . . ?
N1 C44 C45 123.35(19) . . ?
N1 C44 C46 117.32(18) . . ?
C45 C44 C46 119.33(18) . . ?
C67 C68 C75 117.87(18) . . ?
C67 C68 C69 118.53(18) . . ?
C69 C68 C75 123.55(19) . . ?
C47 C49 C50 118.92(18) . . ?
C47 C49 C48 117.12(18) . . ?
C50 C49 C48 123.96(19) . . ?
C55 C50 C49 117.00(19) . . ?
C51 C50 C55 117.92(19) . . ?
C51 C50 C49 124.95(19) . . ?
O10 C48 Y1 60.56(11) . 2_666 ?
O10 C48 O9 120.49(19) . . ?
O10 C48 C49 120.77(19) . . ?
O9 C48 Y1 60.05(11) . 2_666 ?
O9 C48 C49 118.72(19) . . ?
C49 C48 Y1 175.00(16) . 2_666 ?
C68 C67 H67 119.9 . . ?
C68 C67 C66 120.18(19) . . ?
C66 C67 H67 119.9 . . ?
C18 C17 C16 122.28(17) . . ?
C25 C17 C18 119.25(19) . . ?
C25 C17 C16 118.46(18) . . ?
C27 C28 C29 119.67(18) . . ?
C27 C28 C35 120.70(18) . . ?
C29 C28 C35 119.61(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C74 C69 C68 116.94(19) . . ?
C70 C69 C68 125.26(19) . . ?
C70 C69 C74 117.80(19) . . ?
N4 C74 C69 123.37(19) . . ?
N4 C74 C73 116.89(19) . . ?
C73 C74 C69 119.7(2) . . ?
N4 C66 C67 122.9(2) . . ?
N4 C66 C64 116.46(18) . . ?
C67 C66 C64 120.64(19) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
O11 C16 O12 127.60(19) . . ?
O11 C16 C17 116.9(2) . . ?
O12 C16 C17 115.45(18) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C57 C58 C63 117.0(2) . . ?
C59 C58 C57 123.64(19) . . ?
C59 C58 C63 119.3(2) . . ?
C24 C25 H25 120.2 . . ?
C17 C25 C24 119.54(19) . . ?
C17 C25 H25 120.2 . . ?
O13 C9 N8 124.2(2) . . ?
O13 C9 H9 117.9 . . ?
N8 C9 H9 117.9 . . ?
N5 C34 C29 123.18(19) . . ?
N5 C34 C33 117.71(19) . . ?
C33 C34 C29 119.09(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C30 C29 C28 124.14(19) . . ?
C30 C29 C34 119.17(19) . . ?
C34 C29 C28 116.56(18) . . ?
O4 C3 N10 124.8(2) . . ?
O4 C3 H3 117.6 . . ?
N10 C3 H3 117.6 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N8 C7 H7A 109.5 . . ?
N8 C7 H7B 109.5 . . ?
N8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C64 C65 123.1(2) . . ?
N3 C64 C66 117.27(18) . . ?
C65 C64 C66 119.50(19) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(2) . . ?
C71 C70 H70 119.5 . . ?
O8 C35 C28 115.98(18) . . ?
O7 C35 O8 127.86(19) . . ?
O7 C35 C28 116.16(19) . . ?
N3 C63 C58 123.34(19) . . ?
N3 C63 C62 117.93(19) . . ?
C62 C63 C58 118.6(2) . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(2) . . ?
C52 C51 H51 119.6 . . ?
C74 C73 H73 119.5 . . ?
C72 C73 C74 120.9(2) . . ?
C72 C73 H73 119.5 . . ?
O14 C12 N9 124.0(2) . . ?
O14 C12 H12 118.0 . . ?
N9 C12 H12 118.0 . . ?
N8 C8 H8A 109.5 . . ?
N8 C8 H8B 109.5 . . ?
N8 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N10 C2 H2A 109.5 . . ?
N10 C2 H2B 109.5 . . ?
N10 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 N7 C15 121.2(3) . . ?
C14 N7 C13 122.2(4) . . ?
C13 N7 C15 116.6(4) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.7(2) . . ?
C73 C72 H72 120.2 . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(2) . . ?
C53 C54 H54 119.7 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 119.9(2) . . ?
C52 C53 H53 120.0 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
N10 C1 H1A 109.5 . . ?
N10 C1 H1B 109.5 . . ?
N10 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.8 . . ?
C51 C52 C53 120.9(2) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
N9 C11 H11A 109.5 . . ?
N9 C11 H11B 109.5 . . ?
N9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C62 C61 H61 119.9 . . ?
C62 C61 C60 120.3(2) . . ?
C60 C61 H61 119.9 . . ?
N9 C10 H10A 109.5 . . ?
N9 C10 H10B 109.5 . . ?
N9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C59 C60 C61 120.3(2) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C4 N11 C5 116.9(5) . . ?
C4 N11 C6 122.4(6) . . ?
C5 N11 C6 120.4(5) . . ?
N7 C14 H14 117.1 . . ?
O2 C14 N7 125.8(4) . . ?
O2 C14 H14 117.1 . . ?
O3 C4 N11 127.2(7) . . ?
O3 C4 H4 116.4 . . ?
N11 C4 H4 116.4 . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N11 C5 H5A 109.5 . . ?
N11 C5 H5B 109.5 . . ?
N11 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N11 C6 H6A 109.5 . . ?
N11 C6 H6B 109.5 . . ?
N11 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H1D O1 H1E 104.5 . . ?

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 O15 C56 Y1 -173.3(6) . . . 2_667 ?
Y1 O15 C56 O16 -171.6(5) . . . . ?
Y1 O15 C56 O16 1.7(2) 2_667 . . . ?
Y1 O15 C56 C57 9.1(8) . . . . ?
Y1 O15 C56 C57 -177.62(18) 2_667 . . . ?
Y1 O11 C16 O12 -16.5(3) 2_667 . . . ?
Y1 O11 C16 C17 165.22(14) 2_667 . . . ?
Y1 O16 C56 O15 -2.0(2) 2_667 . . . ?
Y1 O16 C56 C57 177.37(15) 2_667 . . . ?
Y1 O12 C16 O11 -4.1(4) . . . . ?
Y1 O12 C16 C17 174.17(14) . . . . ?
Y1 O10 C48 O9 -4.0(2) 2_666 . . . ?
Y1 O10 C48 C49 174.43(19) 2_666 . . . ?
Y1 O13 C9 N8 168.16(17) . . . . ?
Y1 O9 C48 O10 4.0(2) 2_666 . . . ?
Y1 O9 C48 C49 -174.44(18) 2_666 . . . ?
Y1 O14 C12 N9 -126.6(2) . . . . ?
Y2 O5 C36 Y2 -178.9(6) . . . 2_576 ?
Y2 O5 C36 O6 -178.0(4) . . . . ?
Y2 O5 C36 O6 0.9(2) 2_576 . . . ?
Y2 O5 C36 C37 -179.66(17) 2_576 . . . ?
Y2 O5 C36 C37 1.4(7) . . . . ?
Y2 O8 C35 O7 1.8(4) 2_576 . . . ?
Y2 O8 C35 C28 -178.06(14) 2_576 . . . ?
Y2 O6 C36 O5 -1.1(2) 2_576 . . . ?
Y2 O6 C36 C37 179.50(15) 2_576 . . . ?
Y2 O7 C35 O8 19.2(3) . . . . ?
Y2 O7 C35 C28 -160.93(14) . . . . ?
Y2 O18 C75 O17 -1.0(2) 2_666 . . . ?
Y2 O18 C75 C68 177.11(17) 2_666 . . . ?
Y2 O4 C3 N10 165.66(18) . . . . ?
Y2 O17 C75 O18 0.9(2) 2_666 . . . ?
Y2 O17 C75 C68 -177.16(18) 2_666 . . . ?
Y2 O3 C4 N11 116.1(5) . . . . ?
O5 C36 C37 C45 -106.3(2) . . . . ?
O5 C36 C37 C38 75.6(3) . . . . ?
O6 C36 C37 C45 73.2(3) . . . . ?
O6 C36 C37 C38 -104.9(2) . . . . ?
O18 C75 C68 C67 -159.8(2) . . . . ?
O18 C75 C68 C69 17.7(3) . . . . ?
O17 C75 C68 C67 18.3(3) . . . . ?
O17 C75 C68 C69 -164.2(2) . . . . ?
N1 C43 C42 C41 179.3(2) . . . . ?
N1 C43 C38 C37 -1.9(3) . . . . ?
N1 C43 C38 C39 179.8(2) . . . . ?
N2 C55 C50 C49 0.3(3) . . . . ?
N2 C55 C50 C51 176.5(2) . . . . ?
N2 C55 C54 C53 -175.8(3) . . . . ?
N2 C46 C44 N1 -175.3(2) . . . . ?
N2 C46 C44 C45 5.7(3) . . . . ?
N5 C26 C24 N6 174.9(2) . . . . ?
N5 C26 C24 C25 -5.8(3) . . . . ?
N5 C26 C27 C28 2.2(3) . . . . ?
N5 C34 C29 C30 179.4(2) . . . . ?
N5 C34 C29 C28 3.2(3) . . . . ?
N5 C34 C33 C32 -177.2(3) . . . . ?
N4 C74 C73 C72 179.8(2) . . . . ?
N4 C66 C64 N3 164.0(2) . . . . ?
N4 C66 C64 C65 -12.7(3) . . . . ?
N6 C23 C18 C17 -1.0(3) . . . . ?
N6 C23 C18 C19 -179.4(2) . . . . ?
N6 C23 C22 C21 179.1(2) . . . . ?
N6 C24 C25 C17 -1.9(3) . . . . ?
N3 C63 C62 C61 -176.6(3) . . . . ?
C57 C65 C64 N3 -1.8(3) . . . . ?
C57 C65 C64 C66 174.7(2) . . . . ?
C57 C58 C63 N3 -1.4(4) . . . . ?
C57 C58 C63 C62 -177.7(2) . . . . ?
C57 C58 C59 C60 177.5(3) . . . . ?
C56 C57 C65 C64 -173.8(2) . . . . ?
C56 C57 C58 C63 175.2(2) . . . . ?
C56 C57 C58 C59 -3.0(4) . . . . ?
C36 C37 C45 C44 -176.37(19) . . . . ?
C36 C37 C38 C43 177.99(19) . . . . ?
C36 C37 C38 C39 -3.8(3) . . . . ?
C37 C45 C44 N1 -1.7(3) . . . . ?
C37 C45 C44 C46 177.3(2) . . . . ?
C37 C38 C39 C40 -176.9(2) . . . . ?
C26 N5 C34 C29 -3.9(4) . . . . ?
C26 N5 C34 C33 174.7(2) . . . . ?
C26 C24 C25 C17 178.8(2) . . . . ?
C26 C27 C28 C29 -2.8(3) . . . . ?
C26 C27 C28 C35 179.0(2) . . . . ?
C65 C57 C56 O15 -110.9(2) . . . . ?
C65 C57 C56 O16 69.7(3) . . . . ?
C65 C57 C58 C63 0.8(3) . . . . ?
C65 C57 C58 C59 -177.4(2) . . . . ?
C75 C68 C67 C66 175.8(2) . . . . ?
C75 C68 C69 C74 -175.8(2) . . . . ?
C75 C68 C69 C70 5.0(4) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C43 N1 C44 C45 -0.3(3) . . . . ?
C43 N1 C44 C46 -179.28(19) . . . . ?
C43 C42 C41 C40 0.5(4) . . . . ?
C43 C38 C39 C40 1.3(3) . . . . ?
C23 N6 C24 C26 -179.80(19) . . . . ?
C23 N6 C24 C25 0.9(3) . . . . ?
C23 C18 C17 C16 -179.2(2) . . . . ?
C23 C18 C17 C25 -0.1(3) . . . . ?
C23 C18 C19 C20 0.2(3) . . . . ?
C23 C22 C21 C20 0.5(4) . . . . ?
C24 N6 C23 C18 0.6(3) . . . . ?
C24 N6 C23 C22 -179.4(2) . . . . ?
C24 C26 C27 C28 -178.1(2) . . . . ?
C18 C23 C22 C21 -1.0(3) . . . . ?
C18 C17 C16 O11 -56.1(3) . . . . ?
C18 C17 C16 O12 125.4(2) . . . . ?
C18 C17 C25 C24 1.4(3) . . . . ?
C27 C26 C24 N6 -4.8(3) . . . . ?
C27 C26 C24 C25 174.5(2) . . . . ?
C27 C28 C29 C30 -175.7(2) . . . . ?
C27 C28 C29 C34 0.2(3) . . . . ?
C27 C28 C35 O8 62.7(3) . . . . ?
C27 C28 C35 O7 -117.2(2) . . . . ?
C55 N2 C46 C47 -0.4(3) . . . . ?
C55 N2 C46 C44 -178.6(2) . . . . ?
C55 C50 C51 C52 -0.3(4) . . . . ?
C55 C54 C53 C52 -1.2(4) . . . . ?
C47 C46 C44 N1 6.4(3) . . . . ?
C47 C46 C44 C45 -172.6(2) . . . . ?
C47 C49 C50 C55 0.4(3) . . . . ?
C47 C49 C50 C51 -175.6(2) . . . . ?
C47 C49 C48 O10 -153.4(2) . . . . ?
C47 C49 C48 O9 25.0(3) . . . . ?
C45 C37 C38 C43 -0.1(3) . . . . ?
C45 C37 C38 C39 178.1(2) . . . . ?
C46 N2 C55 C50 -0.3(3) . . . . ?
C46 N2 C55 C54 177.8(2) . . . . ?
C46 C47 C49 C50 -1.0(3) . . . . ?
C46 C47 C49 C48 179.5(2) . . . . ?
C42 C43 C38 C37 177.1(2) . . . . ?
C42 C43 C38 C39 -1.2(3) . . . . ?
C42 C41 C40 C39 -0.5(4) . . . . ?
C38 C37 C45 C44 1.8(3) . . . . ?
C38 C43 C42 C41 0.3(3) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C44 N1 C43 C42 -176.9(2) . . . . ?
C44 N1 C43 C38 2.1(3) . . . . ?
C68 C67 C66 N4 0.8(3) . . . . ?
C68 C67 C66 C64 179.1(2) . . . . ?
C68 C69 C74 N4 -0.4(3) . . . . ?
C68 C69 C74 C73 179.2(2) . . . . ?
C68 C69 C70 C71 -179.1(2) . . . . ?
C49 C47 C46 N2 1.0(3) . . . . ?
C49 C47 C46 C44 179.2(2) . . . . ?
C49 C50 C51 C52 175.6(2) . . . . ?
C50 C55 C54 C53 2.3(4) . . . . ?
C50 C49 C48 O10 27.1(3) . . . . ?
C50 C49 C48 O9 -154.4(2) . . . . ?
C50 C51 C52 C53 1.4(4) . . . . ?
C48 C49 C50 C55 179.8(2) . . . . ?
C48 C49 C50 C51 3.8(4) . . . . ?
C67 C68 C69 C74 1.7(3) . . . . ?
C67 C68 C69 C70 -177.5(2) . . . . ?
C67 C66 C64 N3 -14.4(3) . . . . ?
C67 C66 C64 C65 168.9(2) . . . . ?
C17 C18 C19 C20 -178.1(2) . . . . ?
C22 C23 C18 C17 179.0(2) . . . . ?
C22 C23 C18 C19 0.6(3) . . . . ?
C69 C68 C67 C66 -1.9(3) . . . . ?
C69 C74 C73 C72 0.1(4) . . . . ?
C69 C70 C71 C72 -0.5(4) . . . . ?
C74 N4 C66 C67 0.5(3) . . . . ?
C74 N4 C66 C64 -177.9(2) . . . . ?
C74 C69 C70 C71 1.8(4) . . . . ?
C74 C73 C72 C71 1.2(4) . . . . ?
C66 N4 C74 C69 -0.7(3) . . . . ?
C66 N4 C74 C73 179.7(2) . . . . ?
C16 C17 C25 C24 -179.4(2) . . . . ?
C58 C57 C56 O15 74.7(3) . . . . ?
C58 C57 C56 O16 -104.7(2) . . . . ?
C58 C57 C65 C64 0.7(3) . . . . ?
C58 C63 C62 C61 -0.1(4) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C25 C17 C16 O11 124.8(2) . . . . ?
C25 C17 C16 O12 -53.7(3) . . . . ?
C34 N5 C26 C24 -178.6(2) . . . . ?
C34 N5 C26 C27 1.1(3) . . . . ?
C19 C18 C17 C16 -0.8(3) . . . . ?
C19 C18 C17 C25 178.3(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
C29 C28 C35 O8 -115.5(2) . . . . ?
C29 C28 C35 O7 64.7(3) . . . . ?
C29 C34 C33 C32 1.4(4) . . . . ?
C21 C20 C19 C18 -0.7(4) . . . . ?
C7 N8 C9 O13 0.3(4) . . . . ?
C64 N3 C63 C58 0.4(4) . . . . ?
C64 N3 C63 C62 176.8(2) . . . . ?
C31 C30 C29 C28 173.5(2) . . . . ?
C31 C30 C29 C34 -2.3(4) . . . . ?
C31 C32 C33 C34 -2.2(5) . . . . ?
C70 C69 C74 N4 178.8(2) . . . . ?
C70 C69 C74 C73 -1.6(3) . . . . ?
C70 C71 C72 C73 -1.0(4) . . . . ?
C35 C28 C29 C30 2.4(3) . . . . ?
C35 C28 C29 C34 178.4(2) . . . . ?
C63 N3 C64 C65 1.2(3) . . . . ?
C63 N3 C64 C66 -175.3(2) . . . . ?
C63 C58 C59 C60 -0.6(4) . . . . ?
C63 C62 C61 C60 -0.3(5) . . . . ?
C8 N8 C9 O13 -175.3(2) . . . . ?
C2 N10 C3 O4 -180.0(2) . . . . ?
C54 C55 C50 C49 -177.8(2) . . . . ?
C54 C55 C50 C51 -1.5(4) . . . . ?
C54 C53 C52 C51 -0.7(5) . . . . ?
C33 C34 C29 C30 0.8(4) . . . . ?
C33 C34 C29 C28 -175.3(2) . . . . ?
C1 N10 C3 O4 -2.1(4) . . . . ?
C59 C58 C63 N3 176.9(2) . . . . ?
C59 C58 C63 C62 0.5(4) . . . . ?
C62 C61 C60 C59 0.2(5) . . . . ?
C11 N9 C12 O14 -178.7(2) . . . . ?
C10 N9 C12 O14 1.9(4) . . . . ?
C15 N7 C14 O2 -3.1(6) . . . . ?
C13 N7 C14 O2 177.5(4) . . . . ?
C5 N11 C4 O3 1.7(8) . . . . ?
C6 N11 C4 O3 -173.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 120.2 43.2 '1 C3H7NO'
2 0.432 0.223 0.396 34.2 4.1 '0.5 H2O'
3 0.568 0.777 0.604 34.2 4.3 '0.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_original_sample_id AB829
_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_hpd476
_database_code_depnum_ccdc_archive 'CCDC 2207094'
loop_
_audit_author_name
_audit_author_address
'Hadi Arman'
;UTSA
United States of America
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H15 F2 N3 O6.625 Y1.5'
_chemical_formula_sum            'C30 H15 F2 N3 O6.62 Y1.50'
_chemical_formula_weight         694.81
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F Y'
_chemical_oxdiff_usercomment     PB479
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.74780(10)
_cell_length_b                   17.74780(10)
_cell_length_c                   25.9278(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8166.85(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19731
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4120
_cell_measurement_theta_min      3.0090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2764
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -7 12 0.0225
1 10 7 0.0327
-1 -9 -10 0.0503
3 -11 3 0.0488
11 1 4 0.0403
-1 11 -3 0.0553
-11 -1 -4 0.0473

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.085
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
-4.3859 -7.1535 11.5274 0.1587 0.6520 0.7414
1.3625 10.2646 7.3713 0.1165 0.4932 -0.8621
-0.5402 -9.2569 -9.9869 -0.1532 -0.6443 0.7493
3.0224 -10.8836 3.2979 0.5289 -0.1293 0.8388
11.1033 1.3868 3.9991 0.8996 -0.2155 -0.3797
-1.4016 11.2760 -2.7514 -0.4024 0.0990 -0.9101
-11.1419 -0.7188 -4.1450 -0.9197 0.2205 0.3248

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26165
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.683
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -62.00   0.50    0.42    --  -46.87-142.00  32.00  116
  2  ω    -80.00 -15.00   0.50    1.68    --  -88.50 102.00  22.00  130
  3  ω     36.00 113.00   0.50    1.68    --  106.69-127.00-157.00  154
  4  ω   -120.00 -88.00   0.50    0.42    --  -46.87-125.00-180.00   64
  5  ω    -30.00  29.00   0.50    0.42    --  -46.87  19.00 -30.00  118
  6  ω   -120.00 -83.00   0.50    0.42    --  -46.87 -57.00-180.00   74
  7  ω    -28.00  30.00   0.50    0.42    --   46.87 -19.00-120.00  116
  8  ω   -164.00 -74.00   0.50    1.68    --  -88.50 -22.00  57.00  180
  9  ω     34.00 105.00   0.50    1.68    --  106.69 -94.00 -60.00  142
 10  ω     34.00 101.00   0.50    1.68    --  106.69 -77.00 -90.00  134
 11  ω     34.00  71.00   0.50    1.68    --  106.69 -61.00  30.00   74
 12  ω     34.00  71.00   0.50    1.68    --  106.69 -61.00  90.00   74
 13  ω     34.00  71.00   0.50    1.68    --  106.69 -61.00 150.00   74
 14  ω     34.00  71.00   0.50    1.68    --  106.69 -61.00 120.00   74
 15  ω     34.00  71.00   0.50    1.68    --  106.69 -61.00 -90.00   74
 16  ω     34.00  71.00   0.50    1.68    --  106.69 -61.00  60.00   74
 17  ω   -121.00 -40.00   0.50    0.42    --  -46.87 -37.00-150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0728566000
_diffrn_orient_matrix_UB_12      -0.0194474000
_diffrn_orient_matrix_UB_13      0.0294207000
_diffrn_orient_matrix_UB_21      -0.0400063000
_diffrn_orient_matrix_UB_22      0.0163753000
_diffrn_orient_matrix_UB_23      0.0515019000
_diffrn_orient_matrix_UB_31      -0.0250125000
_diffrn_orient_matrix_UB_32      -0.0830212000
_diffrn_orient_matrix_UB_33      0.0032809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4009
_reflns_number_total             4100
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.608
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.094
_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)+(0.0100P)²+155.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C17) = Uanis(C16)
Uanis(C11) = Uanis(C19) = Uanis(C18) = Uanis(N2)
3. Others
 Fixed Sof: O6(0.25) O5(0.0625) C16(0.5) H16(0.5) C15(0.5) H15(0.5) C14(0.5)
 H14(0.5) C13(0.5) H13(0.5) C12(0.5) C11(0.5) C19(0.5) H19(0.5) C18(0.5)
 N2(0.5) C17(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C16(H16), C15(H15), C14(H14),
 C13(H13), C19(H19)
4.b Fitted hexagon refined as free rotating group:
 C12(C11,C19,C18,N2,C17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.500000 0.500000 0.10525(3) 0.01288(18) Uani 1 4 d S T P . .
Y2 Y 0.40989(3) 0.36876(3) 0.000000 0.01626(16) Uani 1 2 d S T P . .
F1 F 0.51736(17) 0.39969(16) 0.04875(11) 0.0290(6) Uani 1 1 d . . . . .
O2 O 0.3740(3) 0.3333(3) 0.08484(18) 0.0497(11) Uani 1 1 d . . . . .
O1 O 0.4255(3) 0.4091(3) 0.14484(16) 0.0464(11) Uani 1 1 d . . . . .
O4 O 0.2808(4) 0.3931(4) 0.000000 0.0545(18) Uani 1 2 d S T P . .
O3 O 0.4810(5) 0.2577(4) 0.000000 0.060(2) Uani 1 2 d S T P . .
O6 O 0.3360(8) 0.2467(7) 0.000000 0.049(3) Uani 0.5 2 d S T P . .
O5 O 0.500000 0.500000 0.2048(15) 0.065(12) Uani 0.25 4 d S T P . .
N1 N 0.1901(4) 0.3276(4) 0.2330(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.3104(4) 0.3517(4) 0.1647(3) 0.0491(17) Uani 1 1 d . . . . .
C2 C 0.2485(4) 0.4027(4) 0.1645(3) 0.0574(19) Uani 1 1 d . . . . .
C3 C 0.2441(4) 0.4672(4) 0.1328(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.284071 0.478407 0.109667 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1831(5) 0.5134(5) 0.1350(3) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.180845 0.556749 0.113627 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1230(6) 0.4973(5) 0.1691(4) 0.085(3) Uani 1 1 d . . . . .
H5 H 0.080145 0.529351 0.170061 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1263(5) 0.4356(6) 0.2007(4) 0.089(3) Uani 1 1 d . . . . .
H6 H 0.085381 0.424916 0.223178 0.107 Uiso 1 1 calc R U . . .
C7 C 0.1895(5) 0.3879(5) 0.2002(3) 0.068(2) Uani 1 1 d . . . . .
C8 C 0.2499(4) 0.2815(5) 0.2315(3) 0.062(2) Uani 1 1 d . . . . .
C9 C 0.3110(4) 0.2911(4) 0.1966(3) 0.0560(19) Uani 1 1 d . . . . .
H9 H 0.351295 0.255934 0.195728 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3753(4) 0.3660(4) 0.1281(2) 0.0444(15) Uani 1 1 d . . . . .
C16 C 0.0214(13) 0.3008(18) 0.0799(13) 0.152(5) Uani 0.5 1 d . . P A -1
H16 H -0.029983 0.299890 0.090060 0.183 Uiso 0.5 1 calc R U P A -1
C15 C 0.0698(13) 0.2433(19) 0.0896(13) 0.152(5) Uani 0.5 1 d . . P A -1
H15 H 0.049252 0.195404 0.098057 0.183 Uiso 0.5 1 calc R U P A -1
C14 C 0.1473(13) 0.2506(19) 0.0879(13) 0.152(5) Uani 0.5 1 d . . P A -1
H14 H 0.178320 0.212677 0.102688 0.183 Uiso 0.5 1 calc R U P A -1
C13 C 0.1753(13) 0.3037(18) 0.0683(13) 0.152(5) Uani 0.5 1 d . . P A -1
H13 H 0.228674 0.306055 0.066033 0.183 Uiso 0.5 1 calc R U P A -1
C12 C 0.1293(6) 0.3683(9) 0.0464(8) 0.152(5) Uani 0.5 1 d G . P A -1
C11 C 0.1556(4) 0.4313(8) 0.0201(7) 0.107(4) Uani 0.5 1 d G . P A -1
C19 C 0.1052(5) 0.4850(8) 0.0019(8) 0.107(4) Uani 0.5 1 d G . P A -1
H19 H 0.123217 0.527972 -0.016045 0.128 Uiso 0.5 1 calc R U P A -1
C18 C 0.0283(4) 0.4758(7) 0.0101(8) 0.107(4) Uani 0.5 1 d G . P A -1
N2 N 0.0019(4) 0.4129(8) 0.0365(6) 0.107(4) Uani 0.5 1 d G . P A -1
C17 C 0.0524(7) 0.3591(9) 0.0546(7) 0.152(5) Uani 0.5 1 d G . P A -1
C20 C 0.2393(6) 0.4476(7) 0.000000 0.069(3) Uani 1 2 d S T P . .


_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 3.9281(6) 10_565 ?
Y1 Y2 3.9280(6) . ?
Y1 Y2 3.9281(6) 2_655 ?
Y1 F1 2.326(3) 2_655 ?
Y1 F1 2.326(3) . ?
Y1 F1 2.326(3) 3_665 ?
Y1 F1 2.326(3) 4_565 ?
Y1 O1 2.326(4) 4_565 ?
Y1 O1 2.326(4) 2_655 ?
Y1 O1 2.326(4) 3_665 ?
Y1 O1 2.326(4) . ?
Y1 O5 2.58(4) . ?
Y2 Y2 3.9958(7) 2_655 ?
Y2 F1 2.353(3) 11 ?
Y2 F1 2.391(3) 4_565 ?
Y2 F1 2.391(3) 10_565 ?
Y2 F1 2.353(3) . ?
Y2 O2 2.375(4) . ?
Y2 O2 2.375(4) 11 ?
Y2 O4 2.332(7) . ?
Y2 O3 2.340(7) . ?
Y2 O6 2.532(12) . ?
O2 C10 1.262(8) . ?
O1 C10 1.251(8) . ?
O4 C20 1.215(14) . ?
O3 C20 1.310(14) 2_655 ?
N1 C7 1.367(9) . ?
N1 C8 1.341(10) . ?
C1 C2 1.424(10) . ?
C1 C9 1.357(9) . ?
C1 C10 1.513(8) . ?
C2 C3 1.413(10) . ?
C2 C7 1.422(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(12) . ?
C8 C8 1.475(14) 13 ?
C8 C9 1.421(9) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.36(4) . ?
C16 C17 1.34(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.38(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.18(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.52(3) . ?
C12 C11 1.3900 . ?
C12 C17 1.3900 . ?
C11 C19 1.3900 . ?
C11 C20 1.600(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 N2 1.3900 . ?
N2 C17 1.3900 . ?

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
Y2 Y1 Y2 91.993(19) 10_565 2_655 ?
Y2 Y1 Y2 61.144(11) . 2_655 ?
Y2 Y1 Y2 61.144(11) . 10_565 ?
F1 Y1 Y2 87.85(7) 2_655 10_565 ?
F1 Y1 Y2 33.13(7) 4_565 10_565 ?
F1 Y1 Y2 87.85(7) 4_565 2_655 ?
F1 Y1 Y2 34.14(7) 4_565 . ?
F1 Y1 Y2 87.85(7) 3_665 . ?
F1 Y1 Y2 33.13(7) 2_655 2_655 ?
F1 Y1 Y2 34.14(7) 3_665 10_565 ?
F1 Y1 Y2 34.14(7) . 2_655 ?
F1 Y1 Y2 87.29(7) 3_665 2_655 ?
F1 Y1 Y2 87.29(7) 2_655 . ?
F1 Y1 Y2 87.29(7) . 10_565 ?
F1 Y1 Y2 33.13(7) . . ?
F1 Y1 F1 101.94(14) 4_565 2_655 ?
F1 Y1 F1 66.64(8) 4_565 3_665 ?
F1 Y1 F1 66.64(8) 2_655 3_665 ?
F1 Y1 F1 66.63(8) 2_655 . ?
F1 Y1 F1 101.94(14) 3_665 . ?
F1 Y1 F1 66.64(8) 4_565 . ?
F1 Y1 O5 129.03(7) . . ?
F1 Y1 O5 129.03(7) 2_655 . ?
F1 Y1 O5 129.03(7) 3_665 . ?
F1 Y1 O5 129.03(7) 4_565 . ?
O1 Y1 Y2 111.19(12) 4_565 . ?
O1 Y1 Y2 161.76(11) 2_655 10_565 ?
O1 Y1 Y2 111.19(12) 3_665 10_565 ?
O1 Y1 Y2 70.34(11) . . ?
O1 Y1 Y2 104.58(11) 3_665 2_655 ?
O1 Y1 Y2 70.34(11) 2_655 2_655 ?
O1 Y1 Y2 161.76(11) 4_565 2_655 ?
O1 Y1 Y2 104.58(11) . 10_565 ?
O1 Y1 Y2 70.34(11) 4_565 10_565 ?
O1 Y1 Y2 104.58(11) 2_655 . ?
O1 Y1 Y2 111.19(12) . 2_655 ?
O1 Y1 Y2 161.75(11) 3_665 . ?
O1 Y1 F1 143.64(14) 4_565 . ?
O1 Y1 F1 75.56(13) . 4_565 ?
O1 Y1 F1 143.64(14) 2_655 3_665 ?
O1 Y1 F1 137.20(14) . 3_665 ?
O1 Y1 F1 79.75(14) 2_655 2_655 ?
O1 Y1 F1 137.20(14) 4_565 2_655 ?
O1 Y1 F1 79.76(14) . . ?
O1 Y1 F1 75.56(13) 2_655 . ?
O1 Y1 F1 79.75(14) 4_565 4_565 ?
O1 Y1 F1 75.56(13) 3_665 2_655 ?
O1 Y1 F1 79.75(14) 3_665 3_665 ?
O1 Y1 F1 143.64(14) 3_665 4_565 ?
O1 Y1 F1 75.56(13) 4_565 3_665 ?
O1 Y1 F1 143.64(14) . 2_655 ?
O1 Y1 F1 137.20(14) 2_655 4_565 ?
O1 Y1 F1 137.20(14) 3_665 . ?
O1 Y1 O1 127.6(2) 3_665 . ?
O1 Y1 O1 78.77(9) 4_565 . ?
O1 Y1 O1 78.77(9) 2_655 . ?
O1 Y1 O1 127.6(2) 2_655 4_565 ?
O1 Y1 O1 78.77(9) 3_665 2_655 ?
O1 Y1 O1 78.77(9) 3_665 4_565 ?
O1 Y1 O5 63.81(11) . . ?
O1 Y1 O5 63.81(11) 2_655 . ?
O1 Y1 O5 63.81(11) 4_565 . ?
O1 Y1 O5 63.81(11) 3_665 . ?
O5 Y1 Y2 134.004(9) . 2_655 ?
O5 Y1 Y2 134.004(9) . 10_565 ?
O5 Y1 Y2 134.004(9) . . ?
Y1 Y2 Y1 88.007(19) 9_665 . ?
Y1 Y2 Y2 59.428(5) 9_665 2_655 ?
Y1 Y2 Y2 59.428(5) . 2_655 ?
F1 Y2 Y1 84.54(7) . 9_665 ?
F1 Y2 Y1 84.08(7) 10_565 . ?
F1 Y2 Y1 84.08(7) 4_565 9_665 ?
F1 Y2 Y1 33.09(7) 10_565 9_665 ?
F1 Y2 Y1 33.09(7) 4_565 . ?
F1 Y2 Y1 84.54(7) 11 . ?
F1 Y2 Y1 32.70(7) . . ?
F1 Y2 Y1 32.70(7) 11 9_665 ?
F1 Y2 Y2 85.41(7) 4_565 2_655 ?
F1 Y2 Y2 32.91(7) . 2_655 ?
F1 Y2 Y2 32.91(7) 11 2_655 ?
F1 Y2 Y2 85.41(7) 10_565 2_655 ?
F1 Y2 F1 65.18(13) 11 10_565 ?
F1 Y2 F1 98.52(14) 11 4_565 ?
F1 Y2 F1 65.18(13) . 4_565 ?
F1 Y2 F1 98.52(14) . 10_565 ?
F1 Y2 F1 63.84(14) 4_565 10_565 ?
F1 Y2 F1 64.99(14) 11 . ?
F1 Y2 O2 140.96(14) . 11 ?
F1 Y2 O2 140.96(14) 11 . ?
F1 Y2 O2 77.38(13) . . ?
F1 Y2 O2 77.38(13) 11 11 ?
F1 Y2 O6 128.3(3) . . ?
F1 Y2 O6 133.2(2) 4_565 . ?
F1 Y2 O6 133.2(2) 10_565 . ?
F1 Y2 O6 128.2(3) 11 . ?
O2 Y2 Y1 155.47(12) 11 . ?
O2 Y2 Y1 67.84(11) 11 9_665 ?
O2 Y2 Y1 155.47(12) . 9_665 ?
O2 Y2 Y1 67.84(11) . . ?
O2 Y2 Y2 108.18(12) . 2_655 ?
O2 Y2 Y2 108.18(12) 11 2_655 ?
O2 Y2 F1 73.38(14) . 4_565 ?
O2 Y2 F1 133.90(14) 11 4_565 ?
O2 Y2 F1 73.38(14) 11 10_565 ?
O2 Y2 F1 133.90(14) . 10_565 ?
O2 Y2 O2 135.7(2) 11 . ?
O2 Y2 O6 68.56(12) 11 . ?
O2 Y2 O6 68.56(12) . . ?
O4 Y2 Y1 106.87(13) . . ?
O4 Y2 Y1 106.87(13) . 9_665 ?
O4 Y2 Y2 158.79(19) . 2_655 ?
O4 Y2 F1 76.64(17) . 4_565 ?
O4 Y2 F1 76.64(17) . 10_565 ?
O4 Y2 F1 138.87(13) . 11 ?
O4 Y2 F1 138.87(13) . . ?
O4 Y2 O2 77.62(13) . . ?
O4 Y2 O2 77.62(13) . 11 ?
O4 Y2 O3 133.3(3) . . ?
O4 Y2 O6 69.5(4) . . ?
O3 Y2 Y1 106.25(14) . . ?
O3 Y2 Y1 106.25(14) . 9_665 ?
O3 Y2 Y2 67.9(2) . 2_655 ?
O3 Y2 F1 76.07(18) . . ?
O3 Y2 F1 138.83(14) . 10_565 ?
O3 Y2 F1 138.83(14) . 4_565 ?
O3 Y2 F1 76.07(18) . 11 ?
O3 Y2 O2 85.49(14) . . ?
O3 Y2 O2 85.50(14) . 11 ?
O3 Y2 O6 63.8(4) . . ?
O6 Y2 Y1 135.90(2) . . ?
O6 Y2 Y1 135.90(2) . 9_665 ?
O6 Y2 Y2 131.7(3) . 2_655 ?
Y1 F1 Y2 112.77(12) . 2_655 ?
Y1 F1 Y2 114.17(12) . . ?
Y2 F1 Y2 114.77(11) . 2_655 ?
C10 O2 Y2 134.1(4) . . ?
C10 O1 Y1 132.5(4) . . ?
C20 O4 Y2 138.0(7) . . ?
C20 O3 Y2 137.1(7) 2_655 . ?
C8 N1 C7 117.7(6) . . ?
C2 C1 C10 118.6(6) . . ?
C9 C1 C2 120.7(6) . . ?
C9 C1 C10 120.7(6) . . ?
C3 C2 C1 124.0(6) . . ?
C3 C2 C7 119.2(7) . . ?
C7 C2 C1 116.7(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(8) . . ?
C7 C6 H6 119.6 . . ?
N1 C7 C2 122.9(7) . . ?
N1 C7 C6 118.2(7) . . ?
C6 C7 C2 118.8(7) . . ?
N1 C8 C8 116.4(8) . 13 ?
N1 C8 C9 123.4(7) . . ?
C9 C8 C8 120.2(9) . 13 ?
C1 C9 C8 118.5(7) . . ?
C1 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
O2 C10 C1 117.8(6) . . ?
O1 C10 O2 127.0(6) . . ?
O1 C10 C1 115.2(6) . . ?
C15 C16 H16 122.8 . . ?
C17 C16 H16 122.8 . . ?
C17 C16 C15 114(2) . . ?
C16 C15 H15 118.2 . . ?
C16 C15 C14 124(3) . . ?
C14 C15 H15 118.2 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120(3) . . ?
C13 C14 H14 119.8 . . ?
C14 C13 H13 118.7 . . ?
C14 C13 C12 123(2) . . ?
C12 C13 H13 118.7 . . ?
C11 C12 C13 127.5(12) . . ?
C11 C12 C17 120.0 . . ?
C17 C12 C13 112.5(12) . . ?
C12 C11 C20 128.2(8) . . ?
C19 C11 C12 120.0 . . ?
C19 C11 C20 111.3(8) . . ?
C11 C19 H19 120.0 . . ?
C11 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
N2 C18 C19 120.0 . . ?
C18 N2 C17 120.0 . . ?
C16 C17 C12 124.5(14) . . ?
C16 C17 N2 115.5(14) . . ?
N2 C17 C12 120.0 . . ?
O4 C20 O3 128.2(10) . 10_565 ?
O4 C20 C11 114.7(10) . . ?
O3 C20 C11 114.0(10) 10_565 . ?

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 C10 O2 37.3(11) . . . . ?
Y1 O1 C10 C1 -143.8(5) . . . . ?
Y2 O2 C10 O1 -38.5(11) . . . . ?
Y2 O2 C10 C1 142.7(5) . . . . ?
Y2 O4 C20 O3 0.0 . . . 10_565 ?
Y2 O4 C20 C11 -159.0(8) . . . . ?
N1 C8 C9 C1 2.8(14) . . . . ?
C1 C2 C3 C4 -179.7(9) . . . . ?
C1 C2 C7 N1 -0.8(14) . . . . ?
C1 C2 C7 C6 -178.5(9) . . . . ?
C2 C1 C9 C8 -2.6(12) . . . . ?
C2 C1 C10 O2 -94.0(9) . . . . ?
C2 C1 C10 O1 87.0(9) . . . . ?
C2 C3 C4 C5 -0.3(15) . . . . ?
C3 C2 C7 N1 -178.7(9) . . . . ?
C3 C2 C7 C6 3.7(15) . . . . ?
C3 C4 C5 C6 1.0(17) . . . . ?
C4 C5 C6 C7 0.7(18) . . . . ?
C5 C6 C7 N1 179.3(11) . . . . ?
C5 C6 C7 C2 -3.0(17) . . . . ?
C7 N1 C8 C8 177.9(10) . . . 13 ?
C7 N1 C8 C9 -1.9(15) . . . . ?
C7 C2 C3 C4 -2.1(14) . . . . ?
C8 N1 C7 C2 0.9(15) . . . . ?
C8 N1 C7 C6 178.6(10) . . . . ?
C8 C8 C9 C1 -177.0(10) 13 . . . ?
C9 C1 C2 C3 179.4(8) . . . . ?
C9 C1 C2 C7 1.7(13) . . . . ?
C9 C1 C10 O2 85.4(9) . . . . ?
C9 C1 C10 O1 -93.6(9) . . . . ?
C10 C1 C2 C3 -1.1(13) . . . . ?
C10 C1 C2 C7 -178.9(8) . . . . ?
C10 C1 C9 C8 178.0(7) . . . . ?
C16 C15 C14 C13 -15(7) . . . . ?
C15 C16 C17 C12 -11(4) . . . . ?
C15 C16 C17 N2 170(3) . . . . ?
C15 C14 C13 C12 3(6) . . . . ?
C14 C13 C12 C11 -176(3) . . . . ?
C14 C13 C12 C17 3(5) . . . . ?
C13 C12 C11 C19 179(3) . . . . ?
C13 C12 C11 C20 8(3) . . . . ?
C13 C12 C17 C16 1(3) . . . . ?
C13 C12 C17 N2 -179(2) . . . . ?
C12 C11 C19 C18 0.0 . . . . ?
C12 C11 C20 O4 13.8(16) . . . . ?
C12 C11 C20 O3 -148.2(12) . . . 10_565 ?
C11 C12 C17 C16 -179(3) . . . . ?
C11 C12 C17 N2 0.0 . . . . ?
C11 C19 C18 N2 0.0 . . . . ?
C19 C11 C20 O4 -157.9(9) . . . . ?
C19 C11 C20 O3 40.1(11) . . . 10_565 ?
C19 C18 N2 C17 0.0 . . . . ?
C18 N2 C17 C16 179(3) . . . . ?
C18 N2 C17 C12 0.0 . . . . ?
C17 C16 C15 C14 18(6) . . . . ?
C17 C12 C11 C19 0.0 . . . . ?
C17 C12 C11 C20 -171.1(16) . . . . ?
C20 C11 C19 C18 172.5(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1323.5 297.3 '8 C3H7NO'
2 0.500 0.500 0.500 1323.5 297.3 '8 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.655
_oxdiff_exptl_absorpt_empirical_full_min 0.675
