# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_2025ncs0094s
_database_code_depnum_ccdc_archive 'CCDC 2533321'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2026-04-02 deposited with the CCDC.	2026-04-21 downloaded from the CCDC.
;
_audit_creation_date             2026-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H118 N12 Na O19 Y3, 4(C2 H3 N), 8[C2H3N]'
_chemical_formula_sum            'C140 H130 N16 Na O19 Y3'
_chemical_formula_weight         2630.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O6 Y'
_chemical_oxdiff_usercomment     'dpg Y'
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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.8105(4)
_cell_length_b                   18.3971(2)
_cell_length_c                   51.3599(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.9530(10)
_cell_angle_gamma                90
_cell_volume                     29985.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37705
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      71.6590
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.100a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            102690
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.173
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 123.00   0.50    5.00    --   50.94  35.00  90.00  164
  2  ω    -38.00  19.00   0.50    5.00    --  -53.94  35.00  90.00  114
  3  ω   -125.00 -44.00   0.50    5.00    --  -53.94 -35.00 -66.00  162
  4  ω    -38.00  -7.00   0.50   20.00    --  -79.56  35.00  90.00   62
  5  ω   -152.00 -70.00   0.50   20.00    --  -79.56 -35.00 -66.00  164
  6  ω    -19.00  28.00   0.50    5.00    --   50.94 -19.00 150.00   94
  7  ω     41.00  97.00   0.50    5.00    --   50.94-125.00 -60.00  112
  8  ω    -22.00  17.00   0.50    5.00    --  -53.94  19.00 -90.00   78
  9  ω    -40.00  -8.00   0.50   20.00    --  -79.56  37.00  60.00   64
 10  ω    -36.00 -10.00   0.50   20.00    --  -79.56  37.00-120.00   52
 11  ω     15.00  56.00   0.50   20.00    --   83.61 -57.00 120.00   82
 12  ω     20.00  53.00   0.50   20.00    --   83.61 -57.00   0.00   66
 13  ω     40.00  65.00   0.50   20.00    --   92.00 -97.00 -52.16   50
 14  ω     71.00 111.00   0.50   20.00    --   92.00 -82.00  -6.58   80
 15  ω     29.00 101.00   0.50   20.00    --   92.00 -75.00  47.25  144
 16  ω     77.00 110.00   0.50   20.00    --   92.00 -78.00  92.37   66
 17  ω     78.00 103.00   0.50   20.00    --   92.00 -77.00-167.86   50
 18  ω     48.00  74.00   0.50   20.00    --   92.00 -94.00 -75.72   52
 19  ω     76.00 105.00   0.50   20.00    --   92.00 -94.00 -75.72   58
 20  ω     30.00  67.00   0.50   20.00    --   92.00 -77.00-167.86   74
 21  ω     32.00  73.00   0.50   20.00    --   92.00 -78.00  92.37   82
 22  ω     19.00  47.00   0.50   20.00    --   83.61 -57.00  90.00   56
 23  ω     55.00  82.00   0.50   20.00    --   83.61-125.00-120.00   54
 24  ω     86.00 112.00   0.50   20.00    --   83.61-125.00   0.00   52
 25  ω     80.00 106.00   0.50   20.00    --   83.61 -99.00   0.00   52
 26  ω     60.00 103.00   0.50   20.00    --   83.61 -99.00 -90.00   86
 27  ω     84.00 110.00   0.50   20.00    --   83.61-125.00-120.00   52
 28  ω     39.00  65.00   0.50   20.00    --   83.61 -99.00 150.00   52
 29  ω     84.00 110.00   0.50   20.00    --   83.61-125.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325080000
_diffrn_orient_matrix_UB_12      -0.0368009000
_diffrn_orient_matrix_UB_13      0.0165826000
_diffrn_orient_matrix_UB_21      0.0338007000
_diffrn_orient_matrix_UB_22      -0.0074558000
_diffrn_orient_matrix_UB_23      0.0228033000
_diffrn_orient_matrix_UB_31      -0.0126084000
_diffrn_orient_matrix_UB_32      0.0748175000
_diffrn_orient_matrix_UB_33      0.0104399000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17925
_reflns_number_total             25401
_reflns_odcompleteness_completeness 93.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.44.100a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.100a 64-bit (release 20-03-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.100a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1640
_refine_ls_number_reflns         25401
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.029
_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)+(0.1429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2180
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H,H,H) groups, All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-H1A = N1-H1B = N6-H6A = N6-H6B = N9-H9A = N9-H9B
 0.98704 with sigma of 0.02
 H1A-H1B = H6A-H6B = H9A-H9B
 1.599005 with sigma of 0.02
 C131-C132
 1.42 with sigma of 0.02
 N12-C131
 1.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N12) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.06
Uanis(C142) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(N17) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.06
4. Rigid body (RIGU) restrains
 N12, C131, C132
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1(DFIX)=FVAR(1)
 1(DFIX)=1.62*FVAR(2)
6.a Ternary CH refined with riding coordinates:
 O50(H50)
6.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N7(H7A,H7B), N8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50A), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66),
  C67(H67), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C88(H88),
  C89(H89), C90(H90), C91(H91), C92(H92), C94(H94), C95(H95), C96(H96),
 C97(H97), C98(H98), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
  C108(H108), C109(H109), C110(H110), C111(H111), C112(H112), C116(H116),
 C117(H117), C118(H118), C119(H119), C120(H120), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126)
6.d Idealised Me refined as rotating group:
 C128(H12A,H12B,H12C), C130(H13A,H13B,H13C), C132(H13D,H13E,H13F), C136(H13G,
 H13H,H13I), C138(H13J,H13K,H13L), C140(H14A,H14B,H14C), C142(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.17483(2) 0.73518(2) 0.35606(2) 0.02844(13) Uani 1 1 d . . . . .
Y2 Y 0.29336(2) 0.69819(2) 0.35629(2) 0.02805(13) Uani 1 1 d . . . . .
Y3 Y 0.25396(2) 0.89181(2) 0.36206(2) 0.02858(13) Uani 1 1 d . . . . .
Na1 Na 0.33925(10) 0.35373(12) 0.33752(5) 0.0654(8) Uani 1 1 d . . . . .
O1 O 0.19544(12) 0.64064(17) 0.38323(7) 0.0350(8) Uani 1 1 d . . . . .
O2 O 0.26516(12) 0.62566(17) 0.38835(7) 0.0356(8) Uani 1 1 d . . . . .
O3 O 0.11154(12) 0.78815(18) 0.34315(8) 0.0412(9) Uani 1 1 d . . . . .
O4 O 0.04926(15) 0.8282(3) 0.35360(13) 0.0782(17) Uani 1 1 d . . . . .
O5 O 0.22871(11) 0.68479(16) 0.33151(7) 0.0290(7) Uani 1 1 d . . . . .
O6 O 0.24860(13) 0.65801(19) 0.29181(8) 0.0409(9) Uani 1 1 d . . . . .
O7 O 0.30093(12) 0.58343(17) 0.34010(7) 0.0360(8) Uani 1 1 d . . . . .
O8 O 0.32664(14) 0.47191(19) 0.33929(8) 0.0473(10) Uani 1 1 d . . . . .
O9 O 0.33134(12) 0.76406(17) 0.38810(7) 0.0357(8) Uani 1 1 d . . . . .
O10 O 0.30235(12) 0.87066(17) 0.39760(7) 0.0360(8) Uani 1 1 d . . . . .
O11 O 0.29119(11) 0.81255(15) 0.33524(7) 0.0298(8) Uani 1 1 d . . . . .
O12 O 0.29540(12) 0.88019(18) 0.29928(7) 0.0387(9) Uani 1 1 d . . . . .
O13 O 0.31055(12) 0.96120(18) 0.35235(7) 0.0396(9) Uani 1 1 d . . . . .
O14 O 0.36395(15) 1.0331(2) 0.36581(12) 0.0720(15) Uani 1 1 d . . . . .
O15 O 0.19646(11) 0.84348(15) 0.33594(6) 0.0289(8) Uani 1 1 d . . . . .
O16 O 0.16361(13) 0.83305(18) 0.29630(7) 0.0414(9) Uani 1 1 d . . . . .
O17 O 0.20226(12) 0.90260(17) 0.39088(8) 0.0383(9) Uani 1 1 d . . . . .
O18 O 0.16074(12) 0.80474(17) 0.39273(7) 0.0365(8) Uani 1 1 d . . . . .
O50 O 0.24182(11) 0.77124(15) 0.37332(6) 0.0274(7) Uani 1 1 d . . . . .
H50 H 0.243414 0.766412 0.392756 0.041 Uiso 1 1 calc R U . . .
N1 N 0.23596(17) 0.4805(2) 0.40005(10) 0.0406(11) Uani 1 1 d D . . . .
N2 N 0.11257(14) 0.6785(2) 0.37623(10) 0.0419(11) Uani 1 1 d . . . . .
H2A H 0.112855 0.629910 0.372887 0.050 Uiso 1 1 calc R U . . .
H2B H 0.116263 0.684090 0.393846 0.050 Uiso 1 1 calc R U . . .
N3 N 0.14906(14) 0.6772(2) 0.31432(8) 0.0319(9) Uani 1 1 d . . . . .
H3A H 0.124794 0.653094 0.317086 0.038 Uiso 1 1 calc R U . . .
H3B H 0.142380 0.713164 0.302585 0.038 Uiso 1 1 calc R U . . .
N4 N 0.35852(14) 0.6343(2) 0.37425(9) 0.0363(10) Uani 1 1 d . . . . .
H4A H 0.381019 0.662617 0.370962 0.044 Uiso 1 1 calc R U . . .
H4B H 0.357522 0.631897 0.391890 0.044 Uiso 1 1 calc R U . . .
N5 N 0.33143(15) 0.7047(2) 0.31568(9) 0.0360(10) Uani 1 1 d . . . . .
H5A H 0.355648 0.678647 0.318391 0.043 Uiso 1 1 calc R U . . .
H5B H 0.315350 0.681691 0.302861 0.043 Uiso 1 1 calc R U . . .
N6 N 0.39167(17) 0.8963(2) 0.41089(11) 0.0452(12) Uani 1 1 d D . . . .
N7 N 0.23109(14) 0.9659(2) 0.32422(8) 0.0310(9) Uani 1 1 d . . . . .
H7A H 0.231721 1.013175 0.329459 0.037 Uiso 1 1 calc R U . . .
H7B H 0.250790 0.961025 0.312304 0.037 Uiso 1 1 calc R U . . .
N8 N 0.26097(16) 1.0087(2) 0.38769(10) 0.0400(11) Uani 1 1 d . . . . .
H8A H 0.235811 1.032420 0.385936 0.048 Uiso 1 1 calc R U . . .
H8B H 0.265863 0.997275 0.404865 0.048 Uiso 1 1 calc R U . . .
N9 N 0.10493(17) 0.9193(3) 0.40747(11) 0.0510(13) Uani 1 1 d D . . . .
N10 N 0.2997(2) 0.3364(3) 0.37564(15) 0.0693(17) Uani 1 1 d . . . . .
N11 N 0.3015(2) 0.3330(3) 0.29641(12) 0.0683(17) Uani 1 1 d . . . . .
N12 N 0.3860(4) 0.2606(9) 0.3429(3) 0.199(6) Uani 1 1 d D U . . .
C1 C 0.22827(17) 0.6106(2) 0.39335(10) 0.0296(11) Uani 1 1 d . . . . .
C2 C 0.22192(17) 0.5473(2) 0.41257(10) 0.0325(12) Uani 1 1 d . . . . .
C3 C 0.24824(19) 0.5585(3) 0.43805(11) 0.0383(13) Uani 1 1 d . . . . .
C4 C 0.2638(2) 0.6264(3) 0.44661(11) 0.0449(14) Uani 1 1 d . . . . .
H4 H 0.258693 0.667762 0.435777 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2863(2) 0.6346(4) 0.47028(12) 0.0598(18) Uani 1 1 d . . . . .
H5 H 0.296343 0.681288 0.475661 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2944(2) 0.5753(5) 0.48617(14) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.310818 0.580097 0.502239 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2782(3) 0.5088(5) 0.47836(14) 0.080(3) Uani 1 1 d . . . . .
H7 H 0.283245 0.467886 0.489438 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2549(3) 0.4996(3) 0.45498(12) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.243318 0.453321 0.450387 0.073 Uiso 1 1 calc R U . . .
C9 C 0.17513(18) 0.5401(3) 0.41815(10) 0.0359(12) Uani 1 1 d . . . . .
C10 C 0.1495(2) 0.4857(3) 0.40826(14) 0.0557(17) Uani 1 1 d . . . . .
H10 H 0.160784 0.448881 0.397772 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1073(3) 0.4835(4) 0.41339(18) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.089811 0.446171 0.405831 0.089 Uiso 1 1 calc R U . . .
C12 C 0.0902(2) 0.5348(4) 0.42930(16) 0.0624(19) Uani 1 1 d . . . . .
H12 H 0.061341 0.532360 0.432957 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1156(2) 0.5888(4) 0.43964(13) 0.0523(16) Uani 1 1 d . . . . .
H13 H 0.104270 0.624343 0.450632 0.063 Uiso 1 1 calc R U . . .
C14 C 0.15780(19) 0.5925(3) 0.43423(12) 0.0414(13) Uani 1 1 d . . . . .
H14 H 0.175028 0.630646 0.441453 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0770(2) 0.7817(3) 0.35380(13) 0.0479(15) Uani 1 1 d . . . . .
C16 C 0.06958(18) 0.7073(3) 0.36746(12) 0.0429(13) Uani 1 1 d . . . . .
C17 C 0.0501(2) 0.6537(3) 0.34783(14) 0.0510(15) Uani 1 1 d . . . . .
C18 C 0.0420(2) 0.5831(3) 0.35636(16) 0.0571(17) Uani 1 1 d . . . . .
H18 H 0.048805 0.570276 0.374077 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0241(3) 0.5310(5) 0.33902(19) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.018534 0.483222 0.344861 0.095 Uiso 1 1 calc R U . . .
C20 C 0.0146(4) 0.5505(6) 0.3132(2) 0.115(4) Uani 1 1 d . . . . .
H20 H 0.002550 0.515732 0.301202 0.138 Uiso 1 1 calc R U . . .
C21 C 0.0224(4) 0.6185(7) 0.3051(2) 0.127(4) Uani 1 1 d . . . . .
H21 H 0.015614 0.630787 0.287322 0.152 Uiso 1 1 calc R U . . .
C22 C 0.0400(3) 0.6715(5) 0.32201(16) 0.079(2) Uani 1 1 d . . . . .
H22 H 0.045092 0.719151 0.315829 0.095 Uiso 1 1 calc R U . . .
C23 C 0.04111(19) 0.7185(3) 0.38977(13) 0.0445(14) Uani 1 1 d . . . . .
C24 C -0.0025(2) 0.7174(4) 0.38459(16) 0.0602(18) Uani 1 1 d . . . . .
H24 H -0.013699 0.708614 0.367255 0.072 Uiso 1 1 calc R U . . .
C25 C -0.0299(2) 0.7288(4) 0.40388(19) 0.069(2) Uani 1 1 d . . . . .
H25 H -0.059463 0.726783 0.399763 0.083 Uiso 1 1 calc R U . . .
C26 C -0.0149(3) 0.7427(4) 0.42840(18) 0.068(2) Uani 1 1 d . . . . .
H26 H -0.033756 0.750417 0.441707 0.082 Uiso 1 1 calc R U . . .
C27 C 0.0276(3) 0.7456(4) 0.43414(17) 0.072(2) Uani 1 1 d . . . . .
H27 H 0.038206 0.755250 0.451537 0.086 Uiso 1 1 calc R U . . .
C28 C 0.0560(2) 0.7344(4) 0.41464(15) 0.0598(18) Uani 1 1 d . . . . .
H28 H 0.085487 0.737939 0.418823 0.072 Uiso 1 1 calc R U . . .
C29 C 0.22201(18) 0.6587(2) 0.30791(10) 0.0339(12) Uani 1 1 d . . . . .
C30 C 0.17778(18) 0.6257(3) 0.30218(10) 0.0345(12) Uani 1 1 d . . . . .
C31 C 0.16797(19) 0.6164(3) 0.27277(11) 0.0396(13) Uani 1 1 d . . . . .
C32 C 0.1585(2) 0.6768(3) 0.25689(12) 0.0564(17) Uani 1 1 d . . . . .
H32 H 0.158208 0.723731 0.264622 0.068 Uiso 1 1 calc R U . . .
C33 C 0.1496(3) 0.6702(4) 0.23026(14) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.142954 0.712097 0.219954 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1504(3) 0.6031(5) 0.21882(14) 0.079(2) Uani 1 1 d . . . . .
H34 H 0.143402 0.598023 0.200631 0.094 Uiso 1 1 calc R U . . .
C35 C 0.1614(3) 0.5428(4) 0.23375(14) 0.070(2) Uani 1 1 d . . . . .
H35 H 0.163419 0.496482 0.225739 0.084 Uiso 1 1 calc R U . . .
C36 C 0.1695(2) 0.5501(3) 0.26058(12) 0.0518(16) Uani 1 1 d . . . . .
H36 H 0.176181 0.508045 0.270758 0.062 Uiso 1 1 calc R U . . .
C37 C 0.17510(19) 0.5516(3) 0.31610(11) 0.0383(13) Uani 1 1 d . . . . .
C38 C 0.1371(2) 0.5239(3) 0.32208(14) 0.0519(16) Uani 1 1 d . . . . .
H38 H 0.112157 0.551671 0.318498 0.062 Uiso 1 1 calc R U . . .
C39 C 0.1344(3) 0.4553(3) 0.33335(15) 0.0610(19) Uani 1 1 d . . . . .
H39 H 0.107887 0.436428 0.337418 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1703(3) 0.4154(3) 0.33853(13) 0.0554(18) Uani 1 1 d . . . . .
H40 H 0.168489 0.368572 0.346165 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2091(2) 0.4425(3) 0.33279(13) 0.0515(16) Uani 1 1 d . . . . .
H41 H 0.233909 0.414441 0.336457 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2117(2) 0.5112(3) 0.32157(12) 0.0460(15) Uani 1 1 d . . . . .
H42 H 0.238237 0.530381 0.317675 0.055 Uiso 1 1 calc R U . . .
C43 C 0.32791(18) 0.5354(3) 0.34657(11) 0.0351(12) Uani 1 1 d . . . . .
C44 C 0.36684(18) 0.5594(3) 0.36453(11) 0.0375(13) Uani 1 1 d . . . . .
C45 C 0.40559(19) 0.5637(3) 0.34874(12) 0.0445(14) Uani 1 1 d . . . . .
C46 C 0.4437(2) 0.5852(4) 0.36201(14) 0.0553(16) Uani 1 1 d . . . . .
H46 H 0.444665 0.596468 0.380096 0.066 Uiso 1 1 calc R U . . .
C47 C 0.4794(2) 0.5896(5) 0.34854(18) 0.074(2) Uani 1 1 d . . . . .
H47 H 0.505121 0.603163 0.357736 0.088 Uiso 1 1 calc R U . . .
C48 C 0.4793(3) 0.5754(5) 0.32242(18) 0.081(2) Uani 1 1 d . . . . .
H48 H 0.504539 0.579462 0.313605 0.097 Uiso 1 1 calc R U . . .
C49 C 0.4427(3) 0.5553(5) 0.30931(17) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.442141 0.545882 0.291104 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4053(2) 0.5484(4) 0.32256(14) 0.0575(17) Uani 1 1 d . . . . .
H50A H 0.379918 0.533117 0.313314 0.069 Uiso 1 1 calc R U . . .
C51 C 0.37251(19) 0.5036(3) 0.38673(11) 0.0399(13) Uani 1 1 d . . . . .
C52 C 0.3977(2) 0.4445(3) 0.38467(14) 0.0525(16) Uani 1 1 d . . . . .
H52 H 0.412395 0.437372 0.369367 0.063 Uiso 1 1 calc R U . . .
C53 C 0.4022(3) 0.3935(3) 0.40530(19) 0.070(2) Uani 1 1 d . . . . .
H53 H 0.419971 0.352432 0.403767 0.084 Uiso 1 1 calc R U . . .
C54 C 0.3814(3) 0.4026(4) 0.42730(16) 0.072(2) Uani 1 1 d . . . . .
H54 H 0.385277 0.368998 0.441299 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3550(3) 0.4599(4) 0.42915(14) 0.072(2) Uani 1 1 d . . . . .
H55 H 0.339588 0.465430 0.444239 0.086 Uiso 1 1 calc R U . . .
C56 C 0.3503(2) 0.5107(3) 0.40919(12) 0.0507(15) Uani 1 1 d . . . . .
H56 H 0.331783 0.550687 0.410777 0.061 Uiso 1 1 calc R U . . .
C57 C 0.32991(17) 0.8222(2) 0.40109(9) 0.0298(11) Uani 1 1 d . . . . .
C58 C 0.36637(18) 0.8388(3) 0.42181(11) 0.0371(12) Uani 1 1 d . . . . .
C59 C 0.39384(18) 0.7710(3) 0.42720(11) 0.0383(12) Uani 1 1 d . . . . .
C60 C 0.4350(2) 0.7664(4) 0.42068(17) 0.0641(19) Uani 1 1 d . . . . .
H60 H 0.447744 0.806655 0.412728 0.077 Uiso 1 1 calc R U . . .
C61 C 0.4582(2) 0.7030(4) 0.4257(2) 0.080(3) Uani 1 1 d . . . . .
H61 H 0.486316 0.700243 0.420646 0.096 Uiso 1 1 calc R U . . .
C62 C 0.4410(2) 0.6446(4) 0.43769(16) 0.066(2) Uani 1 1 d . . . . .
H62 H 0.457012 0.601547 0.441034 0.079 Uiso 1 1 calc R U . . .
C63 C 0.4001(2) 0.6496(3) 0.44481(12) 0.0500(15) Uani 1 1 d . . . . .
H63 H 0.388292 0.610200 0.453790 0.060 Uiso 1 1 calc R U . . .
C64 C 0.37622(19) 0.7104(3) 0.43917(12) 0.0411(13) Uani 1 1 d . . . . .
H64 H 0.347604 0.711560 0.443360 0.049 Uiso 1 1 calc R U . . .
C65 C 0.3495(2) 0.8655(3) 0.44737(11) 0.0383(13) Uani 1 1 d . . . . .
C66 C 0.3089(2) 0.8495(3) 0.45398(12) 0.0507(16) Uani 1 1 d . . . . .
H66 H 0.290824 0.821897 0.442244 0.061 Uiso 1 1 calc R U . . .
C67 C 0.2942(3) 0.8728(4) 0.47730(14) 0.070(2) Uani 1 1 d . . . . .
H67 H 0.266370 0.860834 0.481409 0.084 Uiso 1 1 calc R U . . .
C68 C 0.3191(4) 0.9125(4) 0.49428(16) 0.083(3) Uani 1 1 d . . . . .
H68 H 0.308617 0.929613 0.510035 0.100 Uiso 1 1 calc R U . . .
C69 C 0.3602(4) 0.9281(4) 0.48850(14) 0.085(3) Uani 1 1 d . . . . .
H69 H 0.378067 0.954945 0.500568 0.102 Uiso 1 1 calc R U . . .
C70 C 0.3756(3) 0.9040(3) 0.46454(13) 0.0595(19) Uani 1 1 d . . . . .
H70 H 0.403675 0.914650 0.460566 0.071 Uiso 1 1 calc R U . . .
C71 C 0.30695(17) 0.8291(3) 0.31292(10) 0.0342(12) Uani 1 1 d . . . . .
C72 C 0.34288(18) 0.7776(3) 0.30548(11) 0.0360(12) Uani 1 1 d . . . . .
C73 C 0.34719(19) 0.7783(3) 0.27621(11) 0.0414(13) Uani 1 1 d . . . . .
C74 C 0.3347(2) 0.7207(3) 0.25999(12) 0.0518(16) Uani 1 1 d . . . . .
H74 H 0.323823 0.677771 0.267321 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3380(3) 0.7249(4) 0.23311(13) 0.064(2) Uani 1 1 d . . . . .
H75 H 0.328907 0.685211 0.222317 0.077 Uiso 1 1 calc R U . . .
C76 C 0.3540(3) 0.7852(4) 0.22214(13) 0.066(2) Uani 1 1 d . . . . .
H76 H 0.356471 0.787400 0.203822 0.079 Uiso 1 1 calc R U . . .
C77 C 0.3668(3) 0.8435(4) 0.23787(15) 0.070(2) Uani 1 1 d . . . . .
H77 H 0.377863 0.886023 0.230370 0.084 Uiso 1 1 calc R U . . .
C78 C 0.3635(2) 0.8394(3) 0.26436(13) 0.0553(17) Uani 1 1 d . . . . .
H78 H 0.372544 0.879576 0.274952 0.066 Uiso 1 1 calc R U . . .
C79 C 0.38429(19) 0.8016(3) 0.32060(12) 0.0423(13) Uani 1 1 d . . . . .
C80 C 0.3880(2) 0.8681(3) 0.33238(12) 0.0474(14) Uani 1 1 d . . . . .
H80 H 0.364568 0.900210 0.331729 0.057 Uiso 1 1 calc R U . . .
C81 C 0.4266(2) 0.8892(4) 0.34554(14) 0.0535(16) Uani 1 1 d . . . . .
H81 H 0.429281 0.935847 0.353439 0.064 Uiso 1 1 calc R U . . .
C82 C 0.4596(2) 0.8430(5) 0.34683(19) 0.077(2) Uani 1 1 d . . . . .
H82 H 0.485492 0.857001 0.355800 0.092 Uiso 1 1 calc R U . . .
C83 C 0.4560(2) 0.7754(4) 0.3352(2) 0.094(3) Uani 1 1 d . . . . .
H83 H 0.479160 0.742560 0.336381 0.113 Uiso 1 1 calc R U . . .
C84 C 0.4188(2) 0.7559(4) 0.3219(2) 0.074(2) Uani 1 1 d . . . . .
H84 H 0.416739 0.710079 0.313376 0.089 Uiso 1 1 calc R U . . .
C85 C 0.3266(2) 1.0136(3) 0.36510(12) 0.0458(14) Uani 1 1 d . . . . .
C86 C 0.29424(19) 1.0598(3) 0.38051(12) 0.0420(14) Uani 1 1 d . . . . .
C87 C 0.2733(2) 1.1171(3) 0.36189(13) 0.0435(14) Uani 1 1 d . . . . .
C88 C 0.2421(2) 1.1614(3) 0.37134(14) 0.0527(16) Uani 1 1 d . . . . .
H88 H 0.234233 1.155278 0.388717 0.063 Uiso 1 1 calc R U . . .
C89 C 0.2227(2) 1.2138(3) 0.35562(15) 0.0585(18) Uani 1 1 d . . . . .
H89 H 0.201641 1.243985 0.362157 0.070 Uiso 1 1 calc R U . . .
C90 C 0.2340(3) 1.2224(4) 0.33036(16) 0.067(2) Uani 1 1 d . . . . .
H90 H 0.220369 1.258329 0.319467 0.080 Uiso 1 1 calc R U . . .
C91 C 0.2645(2) 1.1798(3) 0.32092(15) 0.0608(19) Uani 1 1 d . . . . .
H91 H 0.272433 1.186589 0.303595 0.073 Uiso 1 1 calc R U . . .
C92 C 0.2839(2) 1.1266(3) 0.33664(14) 0.0519(16) Uani 1 1 d . . . . .
H92 H 0.304769 1.096333 0.329863 0.062 Uiso 1 1 calc R U . . .
C93 C 0.31838(19) 1.0959(3) 0.40331(13) 0.0428(14) Uani 1 1 d . . . . .
C94 C 0.3357(2) 1.1652(3) 0.40075(13) 0.0466(15) Uani 1 1 d . . . . .
H94 H 0.331601 1.190496 0.384652 0.056 Uiso 1 1 calc R U . . .
C95 C 0.3589(2) 1.1975(3) 0.42184(15) 0.0534(16) Uani 1 1 d . . . . .
H95 H 0.370376 1.244683 0.419742 0.064 Uiso 1 1 calc R U . . .
C96 C 0.3656(2) 1.1632(4) 0.44529(15) 0.0627(19) Uani 1 1 d . . . . .
H96 H 0.380810 1.186275 0.459563 0.075 Uiso 1 1 calc R U . . .
C97 C 0.3499(3) 1.0943(4) 0.44767(16) 0.071(2) Uani 1 1 d . . . . .
H97 H 0.354937 1.069014 0.463717 0.085 Uiso 1 1 calc R U . . .
C98 C 0.3268(2) 1.0607(3) 0.42732(15) 0.0606(18) Uani 1 1 d . . . . .
H98 H 0.316504 1.012872 0.429627 0.073 Uiso 1 1 calc R U . . .
C99 C 0.18198(16) 0.8692(2) 0.31338(10) 0.0300(11) Uani 1 1 d . . . . .
C100 C 0.18947(17) 0.9528(2) 0.31047(10) 0.0313(11) Uani 1 1 d . . . . .
C101 C 0.15595(18) 0.9948(3) 0.32428(10) 0.0357(12) Uani 1 1 d . . . . .
C102 C 0.11988(19) 0.9622(3) 0.33224(11) 0.0401(13) Uani 1 1 d . . . . .
H102 H 0.115417 0.911635 0.329509 0.048 Uiso 1 1 calc R U . . .
C103 C 0.0900(2) 1.0036(3) 0.34429(13) 0.0493(15) Uani 1 1 d . . . . .
H103 H 0.065143 0.981284 0.349757 0.059 Uiso 1 1 calc R U . . .
C104 C 0.0966(2) 1.0765(3) 0.34821(15) 0.0580(18) Uani 1 1 d . . . . .
H104 H 0.076605 1.104321 0.356835 0.070 Uiso 1 1 calc R U . . .
C105 C 0.1321(2) 1.1101(3) 0.33978(16) 0.0586(19) Uani 1 1 d . . . . .
H105 H 0.136072 1.160862 0.342234 0.070 Uiso 1 1 calc R U . . .
C106 C 0.1616(2) 1.0695(3) 0.32778(14) 0.0498(15) Uani 1 1 d . . . . .
H106 H 0.185924 1.092535 0.321862 0.060 Uiso 1 1 calc R U . . .
C107 C 0.18777(19) 0.9754(3) 0.28149(10) 0.0355(12) Uani 1 1 d . . . . .
C108 C 0.1529(2) 0.9624(3) 0.26524(12) 0.0485(15) Uani 1 1 d . . . . .
H108 H 0.129102 0.939593 0.271960 0.058 Uiso 1 1 calc R U . . .
C109 C 0.1513(2) 0.9819(3) 0.23904(13) 0.0576(17) Uani 1 1 d . . . . .
H109 H 0.126878 0.971755 0.227956 0.069 Uiso 1 1 calc R U . . .
C110 C 0.1854(2) 1.0161(3) 0.22921(12) 0.0515(16) Uani 1 1 d . . . . .
H110 H 0.184908 1.027976 0.211189 0.062 Uiso 1 1 calc R U . . .
C111 C 0.2193(2) 1.0326(4) 0.24519(13) 0.0583(17) Uani 1 1 d . . . . .
H111 H 0.242164 1.058346 0.238557 0.070 Uiso 1 1 calc R U . . .
C112 C 0.2212(2) 1.0123(3) 0.27150(13) 0.0508(15) Uani 1 1 d . . . . .
H112 H 0.245514 1.023638 0.282562 0.061 Uiso 1 1 calc R U . . .
C113 C 0.17298(17) 0.8676(3) 0.40000(10) 0.0319(11) Uani 1 1 d . . . . .
C115 C 0.1426(2) 0.8569(3) 0.44420(11) 0.0428(14) Uani 1 1 d . . . . .
C116 C 0.1707(2) 0.8017(3) 0.45079(12) 0.0532(17) Uani 1 1 d . . . . .
H116 H 0.193016 0.791962 0.439888 0.064 Uiso 1 1 calc R U . . .
C117 C 0.1671(3) 0.7600(3) 0.47308(13) 0.066(2) Uani 1 1 d . . . . .
H117 H 0.187282 0.723221 0.477500 0.079 Uiso 1 1 calc R U . . .
C118 C 0.1351(3) 0.7713(5) 0.48847(15) 0.077(2) Uani 1 1 d . . . . .
H118 H 0.132066 0.740924 0.503178 0.092 Uiso 1 1 calc R U . . .
C119 C 0.1069(3) 0.8266(5) 0.48298(15) 0.083(3) Uani 1 1 d . . . . .
H119 H 0.085079 0.835324 0.494292 0.100 Uiso 1 1 calc R U . . .
C120 C 0.1102(2) 0.8714(5) 0.46027(13) 0.0647(19) Uani 1 1 d . . . . .
H120 H 0.090776 0.909720 0.456353 0.078 Uiso 1 1 calc R U . . .
C121 C 0.1680(2) 0.9773(3) 0.42871(12) 0.0418(14) Uani 1 1 d . . . . .
C122 C 0.1522(2) 1.0449(3) 0.42098(15) 0.0587(18) Uani 1 1 d . . . . .
H122 H 0.126575 1.047380 0.410395 0.070 Uiso 1 1 calc R U . . .
C123 C 0.1729(3) 1.1086(4) 0.42829(19) 0.078(2) Uani 1 1 d . . . . .
H123 H 0.161345 1.154124 0.422687 0.093 Uiso 1 1 calc R U . . .
C124 C 0.2103(3) 1.1063(4) 0.44376(17) 0.078(3) Uani 1 1 d . . . . .
H124 H 0.224676 1.150045 0.448643 0.093 Uiso 1 1 calc R U . . .
C125 C 0.2267(3) 1.0395(3) 0.45208(13) 0.0596(19) Uani 1 1 d . . . . .
H125 H 0.251893 1.037332 0.463147 0.071 Uiso 1 1 calc R U . . .
C126 C 0.2064(2) 0.9772(3) 0.44425(12) 0.0515(16) Uani 1 1 d . . . . .
H126 H 0.218615 0.931839 0.449441 0.062 Uiso 1 1 calc R U . . .
C127 C 0.2832(3) 0.3256(3) 0.39403(17) 0.0630(19) Uani 1 1 d . . . . .
C128 C 0.2620(3) 0.3092(4) 0.41755(18) 0.081(2) Uani 1 1 d . . . . .
H12A H 0.231439 0.312247 0.413743 0.121 Uiso 1 1 calc R U . . .
H12B H 0.270723 0.344399 0.431202 0.121 Uiso 1 1 calc R U . . .
H12C H 0.269566 0.260074 0.423534 0.121 Uiso 1 1 calc R U . . .
C129 C 0.2831(2) 0.3311(3) 0.27672(14) 0.0570(17) Uani 1 1 d . . . . .
C130 C 0.2605(3) 0.3257(5) 0.25175(16) 0.080(2) Uani 1 1 d . . . . .
H13A H 0.279180 0.338365 0.238068 0.120 Uiso 1 1 calc R U . . .
H13B H 0.236460 0.359202 0.251023 0.120 Uiso 1 1 calc R U . . .
H13C H 0.250239 0.275829 0.249052 0.120 Uiso 1 1 calc R U . . .
C131 C 0.3964(5) 0.1974(7) 0.3418(3) 0.143(5) Uani 1 1 d D . . . .
C132 C 0.4191(3) 0.1307(5) 0.3420(2) 0.108(4) Uani 1 1 d D . . . .
H13D H 0.437318 0.129910 0.327384 0.162 Uiso 1 1 calc R U . . .
H13E H 0.399255 0.089994 0.340365 0.162 Uiso 1 1 calc R U . . .
H13F H 0.436497 0.126223 0.358476 0.162 Uiso 1 1 calc R U . . .
C133 C 0.14725(19) 0.9064(3) 0.42043(11) 0.0390(13) Uani 1 1 d . . . . .
N14 N 0.0394(2) 1.0833(5) 0.41024(18) 0.096(3) Uani 1 1 d . . . . .
C135 C 0.0255(3) 1.0261(7) 0.4105(2) 0.095(3) Uani 1 1 d . . . . .
C136 C 0.0076(3) 0.9554(7) 0.4095(3) 0.141(5) Uani 1 1 d . . . . .
H13G H 0.012599 0.932834 0.392665 0.211 Uiso 1 1 calc R U . . .
H13H H -0.022805 0.958860 0.411289 0.211 Uiso 1 1 calc R U . . .
H13I H 0.020615 0.925785 0.423667 0.211 Uiso 1 1 calc R U . . .
N15 N 0.5022(3) 0.9361(5) 0.40123(19) 0.102(3) Uani 1 1 d . . . . .
C137 C 0.4801(3) 0.9817(5) 0.4058(2) 0.078(2) Uani 1 1 d . . . . .
C138 C 0.4508(3) 1.0394(5) 0.4116(2) 0.103(3) Uani 1 1 d . . . . .
H13J H 0.429649 1.045058 0.396995 0.155 Uiso 1 1 calc R U . . .
H13K H 0.466275 1.085052 0.414480 0.155 Uiso 1 1 calc R U . . .
H13L H 0.436776 1.026724 0.427438 0.155 Uiso 1 1 calc R U . . .
N16 N 0.6455(4) 0.7884(5) 0.3947(3) 0.133(4) Uani 1 1 d . . . . .
C139 C 0.6093(4) 0.7794(5) 0.3932(3) 0.107(4) Uani 1 1 d . . . . .
C140 C 0.5664(3) 0.7676(6) 0.3921(3) 0.126(4) Uani 1 1 d . . . . .
H14A H 0.555516 0.764219 0.373772 0.188 Uiso 1 1 calc R U . . .
H14B H 0.552568 0.808001 0.400509 0.188 Uiso 1 1 calc R U . . .
H14C H 0.560539 0.722109 0.401074 0.188 Uiso 1 1 calc R U . . .
N17 N 0.5676(4) 0.7726(9) 0.3271(4) 0.192(7) Uani 1 1 d . U . . .
C141 C 0.5492(6) 0.8003(9) 0.3103(4) 0.153(6) Uani 1 1 d . U . . .
C142 C 0.5235(7) 0.8322(12) 0.2872(4) 0.230(9) Uani 1 1 d . U . . .
H14D H 0.518623 0.794886 0.273729 0.345 Uiso 1 1 calc R U . . .
H14E H 0.538854 0.873062 0.280115 0.345 Uiso 1 1 calc R U . . .
H14F H 0.496390 0.849377 0.292810 0.345 Uiso 1 1 calc R U . . .
H1A H 0.2667(10) 0.483(2) 0.3991(9) 0.021(12) Uiso 1 1 d D . . . .
H1B H 0.2226(14) 0.479(3) 0.3823(7) 0.06(2) Uiso 1 1 d D . . . .
H6A H 0.402(2) 0.879(3) 0.3944(9) 0.074 Uiso 1 1 d D U . . .
H6B H 0.3719(18) 0.937(3) 0.4069(12) 0.074 Uiso 1 1 d D U . . .
H9A H 0.107(2) 0.953(3) 0.3928(9) 0.074 Uiso 1 1 d D U . . .
H9B H 0.088(2) 0.876(3) 0.4013(12) 0.074 Uiso 1 1 d D 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 O1 2.297(3) . ?
Y1 O3 2.293(4) . ?
Y1 O5 2.384(3) . ?
Y1 O15 2.368(3) . ?
Y1 O18 2.346(3) . ?
Y1 O50 2.347(4) . ?
Y1 N2 2.524(4) . ?
Y1 N3 2.482(4) . ?
Y2 O2 2.345(3) . ?
Y2 O5 2.356(3) . ?
Y2 O7 2.288(3) . ?
Y2 O9 2.308(3) . ?
Y2 O11 2.364(3) . ?
Y2 O50 2.336(3) . ?
Y2 N4 2.503(4) . ?
Y2 N5 2.486(4) . ?
Y3 O10 2.338(4) . ?
Y3 O11 2.377(3) . ?
Y3 O13 2.290(4) . ?
Y3 O15 2.366(3) . ?
Y3 O17 2.296(4) . ?
Y3 O50 2.331(3) . ?
Y3 N7 2.443(4) . ?
Y3 N8 2.524(4) . ?
Na1 O8 2.214(4) . ?
Na1 N10 2.420(8) . ?
Na1 N11 2.387(7) . ?
Na1 N12 2.273(11) . ?
O1 C1 1.261(6) . ?
O2 C1 1.249(6) . ?
O3 C15 1.265(7) . ?
O4 C15 1.229(7) . ?
O5 C29 1.308(6) . ?
O6 C29 1.223(6) . ?
O7 C43 1.260(6) . ?
O8 C43 1.227(6) . ?
O9 C57 1.263(6) . ?
O10 C57 1.255(6) . ?
O11 C71 1.318(6) . ?
O12 C71 1.214(6) . ?
O13 C85 1.253(7) . ?
O14 C85 1.240(7) . ?
O15 C99 1.306(6) . ?
O16 C99 1.218(6) . ?
O17 C113 1.250(6) . ?
O18 C113 1.268(6) . ?
O50 H50 1.0000 . ?
N1 C2 1.471(6) . ?
N1 H1A 0.99(3) . ?
N1 H1B 0.98(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C16 1.506(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C30 1.483(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C44 1.497(6) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C72 1.493(6) . ?
N6 C58 1.464(7) . ?
N6 H6A 0.99(3) . ?
N6 H6B 0.98(3) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C100 1.477(7) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C86 1.480(7) . ?
N9 C133 1.479(8) . ?
N9 H9A 0.98(3) . ?
N9 H9B 0.99(3) . ?
N10 C127 1.129(10) . ?
N11 C129 1.134(9) . ?
N12 C131 1.213(13) . ?
C1 C2 1.549(6) . ?
C2 C3 1.518(8) . ?
C2 C9 1.541(8) . ?
C3 C4 1.403(8) . ?
C3 C8 1.397(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(8) . ?
C9 C14 1.407(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.564(8) . ?
C16 C17 1.512(9) . ?
C16 C23 1.523(8) . ?
C17 C18 1.401(9) . ?
C17 C22 1.382(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.347(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(9) . ?
C23 C28 1.363(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.542(8) . ?
C30 C31 1.531(7) . ?
C30 C37 1.545(7) . ?
C31 C32 1.400(8) . ?
C31 C36 1.373(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(8) . ?
C37 C42 1.393(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.556(8) . ?
C44 C45 1.524(8) . ?
C44 C51 1.535(8) . ?
C45 C46 1.405(9) . ?
C45 C50 1.373(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.356(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.418(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.361(8) . ?
C51 C56 1.400(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.415(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.359(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.355(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.549(8) . ?
C58 C59 1.537(8) . ?
C58 C65 1.533(8) . ?
C59 C60 1.377(8) . ?
C59 C64 1.409(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(9) . ?
C65 C70 1.367(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.352(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.427(11) . ?
C70 H70 0.9500 . ?
C71 C72 1.553(7) . ?
C72 C73 1.519(7) . ?
C72 C79 1.547(8) . ?
C73 C74 1.389(9) . ?
C73 C78 1.396(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.394(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.359(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.366(8) . ?
C79 C84 1.380(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.415(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.350(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.374(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.587(8) . ?
C86 C87 1.544(8) . ?
C86 C93 1.510(9) . ?
C87 C88 1.397(9) . ?
C87 C92 1.373(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.378(10) . ?
C90 H90 0.9500 . ?
C90 C91 1.362(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.398(7) . ?
C93 C98 1.402(10) . ?
C94 H94 0.9500 . ?
C94 C95 1.402(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.364(10) . ?
C96 H96 0.9500 . ?
C96 C97 1.372(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.380(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.564(6) . ?
C100 C101 1.530(7) . ?
C100 C107 1.543(7) . ?
C101 C102 1.381(8) . ?
C101 C106 1.397(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.371(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.378(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.364(8) . ?
C107 C112 1.389(8) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(9) . ?
C109 H109 0.9500 . ?
C109 C110 1.379(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.344(10) . ?
C111 H111 0.9500 . ?
C111 C112 1.400(9) . ?
C112 H112 0.9500 . ?
C113 C133 1.548(7) . ?
C115 C116 1.380(9) . ?
C115 C120 1.391(9) . ?
C115 C133 1.538(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.389(9) . ?
C117 H117 0.9500 . ?
C117 C118 1.346(12) . ?
C118 H118 0.9500 . ?
C118 C119 1.372(13) . ?
C119 H119 0.9500 . ?
C119 C120 1.438(11) . ?
C120 H120 0.9500 . ?
C121 C122 1.389(8) . ?
C121 C126 1.413(9) . ?
C121 C133 1.510(8) . ?
C122 H122 0.9500 . ?
C122 C123 1.384(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(13) . ?
C124 H124 0.9500 . ?
C124 C125 1.391(11) . ?
C125 H125 0.9500 . ?
C125 C126 1.363(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.455(12) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 C130 1.430(11) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.423(14) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
N14 C135 1.141(13) . ?
C135 C136 1.419(16) . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
N15 C137 1.130(11) . ?
C137 C138 1.457(14) . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
N16 C139 1.162(13) . ?
C139 C140 1.379(14) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
N17 C141 1.13(2) . ?
C141 C142 1.51(3) . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 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 O5 80.88(12) . . ?
O1 Y1 O15 145.36(13) . . ?
O1 Y1 O18 89.28(12) . . ?
O1 Y1 O50 76.75(12) . . ?
O1 Y1 N2 68.70(14) . . ?
O1 Y1 N3 105.24(13) . . ?
O3 Y1 O1 134.86(13) . . ?
O3 Y1 O5 131.39(13) . . ?
O3 Y1 O15 78.00(12) . . ?
O3 Y1 O18 77.74(14) . . ?
O3 Y1 O50 138.20(12) . . ?
O3 Y1 N2 66.17(14) . . ?
O3 Y1 N3 72.65(14) . . ?
O5 Y1 N2 132.03(13) . . ?
O5 Y1 N3 65.35(13) . . ?
O15 Y1 O5 81.69(11) . . ?
O15 Y1 N2 141.89(13) . . ?
O15 Y1 N3 94.20(12) . . ?
O18 Y1 O5 145.17(13) . . ?
O18 Y1 O15 88.21(11) . . ?
O18 Y1 O50 76.19(12) . . ?
O18 Y1 N2 72.36(15) . . ?
O18 Y1 N3 149.06(14) . . ?
O50 Y1 O5 69.05(11) . . ?
O50 Y1 O15 69.11(11) . . ?
O50 Y1 N2 132.83(14) . . ?
O50 Y1 N3 133.23(13) . . ?
N3 Y1 N2 87.43(16) . . ?
O2 Y2 O5 87.57(12) . . ?
O2 Y2 O11 145.78(11) . . ?
O2 Y2 N4 79.71(14) . . ?
O2 Y2 N5 148.06(13) . . ?
O5 Y2 O11 81.33(12) . . ?
O5 Y2 N4 145.09(12) . . ?
O5 Y2 N5 90.55(14) . . ?
O7 Y2 O2 77.58(12) . . ?
O7 Y2 O5 79.46(12) . . ?
O7 Y2 O9 132.75(13) . . ?
O7 Y2 O11 130.97(12) . . ?
O7 Y2 O50 139.56(12) . . ?
O7 Y2 N4 66.14(13) . . ?
O7 Y2 N5 70.74(13) . . ?
O9 Y2 O2 90.49(13) . . ?
O9 Y2 O5 146.34(12) . . ?
O9 Y2 O11 81.60(12) . . ?
O9 Y2 O50 77.26(12) . . ?
O9 Y2 N4 66.78(13) . . ?
O9 Y2 N5 107.89(14) . . ?
O11 Y2 N4 125.70(13) . . ?
O11 Y2 N5 64.78(12) . . ?
O50 Y2 O2 75.65(11) . . ?
O50 Y2 O5 69.71(12) . . ?
O50 Y2 O11 70.14(11) . . ?
O50 Y2 N4 135.79(14) . . ?
O50 Y2 N5 132.96(12) . . ?
N5 Y2 N4 83.85(15) . . ?
O10 Y3 O11 91.31(12) . . ?
O10 Y3 O15 145.27(11) . . ?
O10 Y3 N7 149.08(13) . . ?
O10 Y3 N8 72.84(14) . . ?
O11 Y3 N7 90.82(13) . . ?
O11 Y3 N8 142.70(14) . . ?
O13 Y3 O10 77.16(14) . . ?
O13 Y3 O11 77.60(12) . . ?
O13 Y3 O15 132.44(12) . . ?
O13 Y3 O17 134.52(13) . . ?
O13 Y3 O50 136.95(13) . . ?
O13 Y3 N7 73.21(14) . . ?
O13 Y3 N8 66.17(14) . . ?
O15 Y3 O11 80.65(12) . . ?
O15 Y3 N7 65.33(12) . . ?
O15 Y3 N8 130.77(14) . . ?
O17 Y3 O10 88.47(14) . . ?
O17 Y3 O11 146.54(11) . . ?
O17 Y3 O15 80.66(13) . . ?
O17 Y3 O50 77.53(11) . . ?
O17 Y3 N7 106.09(14) . . ?
O17 Y3 N8 68.37(14) . . ?
O50 Y3 O10 76.07(12) . . ?
O50 Y3 O11 69.99(11) . . ?
O50 Y3 O15 69.40(11) . . ?
O50 Y3 N7 133.07(13) . . ?
O50 Y3 N8 133.77(13) . . ?
N7 Y3 N8 87.13(15) . . ?
O8 Na1 N10 89.5(2) . . ?
O8 Na1 N11 96.42(19) . . ?
O8 Na1 N12 148.6(5) . . ?
N11 Na1 N10 115.9(3) . . ?
N12 Na1 N10 100.0(5) . . ?
N12 Na1 N11 105.8(4) . . ?
C1 O1 Y1 140.8(3) . . ?
C1 O2 Y2 132.9(3) . . ?
C15 O3 Y1 127.3(4) . . ?
Y2 O5 Y1 107.84(13) . . ?
C29 O5 Y1 123.8(3) . . ?
C29 O5 Y2 128.3(3) . . ?
C43 O7 Y2 129.6(3) . . ?
C43 O8 Na1 161.0(4) . . ?
C57 O9 Y2 141.5(3) . . ?
C57 O10 Y3 130.2(3) . . ?
Y2 O11 Y3 106.32(13) . . ?
C71 O11 Y2 127.0(3) . . ?
C71 O11 Y3 126.6(3) . . ?
C85 O13 Y3 127.7(4) . . ?
Y3 O15 Y1 107.78(13) . . ?
C99 O15 Y1 126.7(3) . . ?
C99 O15 Y3 125.3(3) . . ?
C113 O17 Y3 141.5(3) . . ?
C113 O18 Y1 131.5(3) . . ?
Y1 O50 H50 109.5 . . ?
Y2 O50 Y1 109.78(13) . . ?
Y2 O50 H50 109.5 . . ?
Y3 O50 Y1 109.69(13) . . ?
Y3 O50 Y2 108.78(13) . . ?
Y3 O50 H50 109.5 . . ?
C2 N1 H1A 108(3) . . ?
C2 N1 H1B 108(4) . . ?
H1A N1 H1B 109(3) . . ?
Y1 N2 H2A 108.1 . . ?
Y1 N2 H2B 108.1 . . ?
H2A N2 H2B 107.3 . . ?
C16 N2 Y1 117.0(3) . . ?
C16 N2 H2A 108.1 . . ?
C16 N2 H2B 108.1 . . ?
Y1 N3 H3A 107.9 . . ?
Y1 N3 H3B 107.9 . . ?
H3A N3 H3B 107.2 . . ?
C30 N3 Y1 117.5(3) . . ?
C30 N3 H3A 107.9 . . ?
C30 N3 H3B 107.9 . . ?
Y2 N4 H4A 107.8 . . ?
Y2 N4 H4B 107.8 . . ?
H4A N4 H4B 107.1 . . ?
C44 N4 Y2 118.1(3) . . ?
C44 N4 H4A 107.8 . . ?
C44 N4 H4B 107.8 . . ?
Y2 N5 H5A 107.6 . . ?
Y2 N5 H5B 107.6 . . ?
H5A N5 H5B 107.0 . . ?
C72 N5 Y2 118.8(3) . . ?
C72 N5 H5A 107.6 . . ?
C72 N5 H5B 107.6 . . ?
C58 N6 H6A 109(4) . . ?
C58 N6 H6B 105(4) . . ?
H6A N6 H6B 109(3) . . ?
Y3 N7 H7A 107.4 . . ?
Y3 N7 H7B 107.4 . . ?
H7A N7 H7B 106.9 . . ?
C100 N7 Y3 119.8(3) . . ?
C100 N7 H7A 107.4 . . ?
C100 N7 H7B 107.4 . . ?
Y3 N8 H8A 108.1 . . ?
Y3 N8 H8B 108.1 . . ?
H8A N8 H8B 107.3 . . ?
C86 N8 Y3 116.7(3) . . ?
C86 N8 H8A 108.1 . . ?
C86 N8 H8B 108.1 . . ?
C133 N9 H9A 110(4) . . ?
C133 N9 H9B 118(4) . . ?
H9A N9 H9B 109(3) . . ?
C127 N10 Na1 175.7(7) . . ?
C129 N11 Na1 172.5(5) . . ?
C131 N12 Na1 153.6(15) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 O1 125.5(4) . . ?
O2 C1 C2 117.6(4) . . ?
N1 C2 C1 107.0(4) . . ?
N1 C2 C3 108.9(4) . . ?
N1 C2 C9 109.6(4) . . ?
C3 C2 C1 111.0(4) . . ?
C3 C2 C9 109.5(4) . . ?
C9 C2 C1 110.7(4) . . ?
C4 C3 C2 123.5(5) . . ?
C8 C3 C2 118.8(5) . . ?
C8 C3 C4 117.5(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(7) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.1(7) . . ?
C8 C7 H7 118.9 . . ?
C3 C8 H8 120.1 . . ?
C7 C8 C3 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C2 123.6(5) . . ?
C10 C9 C14 118.2(6) . . ?
C14 C9 C2 118.2(5) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(7) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
O3 C15 C16 116.0(5) . . ?
O4 C15 O3 125.2(6) . . ?
O4 C15 C16 118.8(6) . . ?
N2 C16 C15 106.2(4) . . ?
N2 C16 C17 107.0(5) . . ?
N2 C16 C23 113.4(5) . . ?
C17 C16 C15 109.9(5) . . ?
C17 C16 C23 110.6(5) . . ?
C23 C16 C15 109.6(5) . . ?
C18 C17 C16 118.1(6) . . ?
C22 C17 C16 122.9(6) . . ?
C22 C17 C18 119.0(7) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(8) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(8) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(9) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(10) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C21 119.2(9) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C16 119.4(6) . . ?
C28 C23 C16 123.2(6) . . ?
C28 C23 C24 117.3(6) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(8) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(8) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.9(7) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
O5 C29 C30 114.2(5) . . ?
O6 C29 O5 123.7(5) . . ?
O6 C29 C30 122.1(5) . . ?
N3 C30 C29 104.4(4) . . ?
N3 C30 C31 113.4(5) . . ?
N3 C30 C37 108.3(4) . . ?
C29 C30 C37 109.7(4) . . ?
C31 C30 C29 110.7(4) . . ?
C31 C30 C37 110.1(4) . . ?
C32 C31 C30 120.4(5) . . ?
C36 C31 C30 122.6(5) . . ?
C36 C31 C32 116.9(6) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(6) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(7) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(7) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(7) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 121.9(6) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C30 120.7(5) . . ?
C38 C37 C42 119.7(5) . . ?
C42 C37 C30 119.5(5) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.5(6) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.8(6) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O7 C43 C44 117.2(4) . . ?
O8 C43 O7 125.4(5) . . ?
O8 C43 C44 117.3(5) . . ?
N4 C44 C43 107.9(4) . . ?
N4 C44 C45 107.3(4) . . ?
N4 C44 C51 112.5(4) . . ?
C45 C44 C43 109.8(5) . . ?
C45 C44 C51 111.9(5) . . ?
C51 C44 C43 107.4(4) . . ?
C46 C45 C44 117.3(6) . . ?
C50 C45 C44 124.0(6) . . ?
C50 C45 C46 118.7(6) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(7) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.6(8) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(8) . . ?
C49 C48 H48 120.6 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(8) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 120.1(7) . . ?
C45 C50 H50A 119.9 . . ?
C49 C50 H50A 119.9 . . ?
C52 C51 C44 121.1(5) . . ?
C52 C51 C56 118.2(6) . . ?
C56 C51 C44 120.7(5) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(7) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(7) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(8) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.8(7) . . ?
C55 C56 H56 119.6 . . ?
O9 C57 C58 118.5(5) . . ?
O10 C57 O9 125.2(5) . . ?
O10 C57 C58 116.1(4) . . ?
N6 C58 C57 106.5(4) . . ?
N6 C58 C59 109.5(5) . . ?
N6 C58 C65 109.3(4) . . ?
C59 C58 C57 110.7(4) . . ?
C65 C58 C57 111.2(5) . . ?
C65 C58 C59 109.5(4) . . ?
C60 C59 C58 123.1(5) . . ?
C60 C59 C64 118.1(5) . . ?
C64 C59 C58 118.9(5) . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(7) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(7) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.6(6) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(6) . . ?
C64 C63 H63 119.4 . . ?
C59 C64 H64 119.8 . . ?
C63 C64 C59 120.4(6) . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C58 121.8(5) . . ?
C70 C65 C58 119.1(6) . . ?
C70 C65 C66 119.1(6) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(7) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(9) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.5(8) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.3(8) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 119.2(8) . . ?
C65 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
O11 C71 C72 113.8(4) . . ?
O12 C71 O11 124.2(5) . . ?
O12 C71 C72 121.9(5) . . ?
N5 C72 C71 105.1(4) . . ?
N5 C72 C73 113.3(4) . . ?
N5 C72 C79 107.5(4) . . ?
C73 C72 C71 110.9(4) . . ?
C73 C72 C79 111.3(4) . . ?
C79 C72 C71 108.5(4) . . ?
C74 C73 C72 123.0(5) . . ?
C74 C73 C78 116.9(6) . . ?
C78 C73 C72 120.0(5) . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.9(6) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(7) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.5(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.7(6) . . ?
C78 C77 H77 120.1 . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.1(6) . . ?
C77 C78 H78 118.9 . . ?
C80 C79 C72 121.5(5) . . ?
C80 C79 C84 118.7(6) . . ?
C84 C79 C72 119.8(5) . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.2(6) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.8(6) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.3(7) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.5(7) . . ?
C84 C83 H83 120.2 . . ?
C79 C84 H84 119.3 . . ?
C83 C84 C79 121.4(7) . . ?
C83 C84 H84 119.3 . . ?
O13 C85 C86 114.7(5) . . ?
O14 C85 O13 126.4(6) . . ?
O14 C85 C86 118.8(5) . . ?
N8 C86 C85 106.5(4) . . ?
N8 C86 C87 107.6(5) . . ?
N8 C86 C93 114.9(5) . . ?
C87 C86 C85 108.9(5) . . ?
C93 C86 C85 108.1(5) . . ?
C93 C86 C87 110.8(4) . . ?
C88 C87 C86 118.0(6) . . ?
C92 C87 C86 123.3(5) . . ?
C92 C87 C88 118.7(6) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 C87 120.3(7) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 119.9(7) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 119.8 . . ?
C91 C90 C89 120.4(7) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 119.9(7) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C91 120.7(7) . . ?
C87 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C94 C93 C86 120.7(6) . . ?
C94 C93 C98 116.8(6) . . ?
C98 C93 C86 122.4(5) . . ?
C93 C94 H94 119.9 . . ?
C93 C94 C95 120.3(6) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.1 . . ?
C96 C95 C94 121.9(6) . . ?
C96 C95 H95 119.1 . . ?
C95 C96 H96 120.9 . . ?
C95 C96 C97 118.1(7) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 H97 119.2 . . ?
C96 C97 C98 121.6(7) . . ?
C98 C97 H97 119.2 . . ?
C93 C98 H98 119.4 . . ?
C97 C98 C93 121.3(6) . . ?
C97 C98 H98 119.4 . . ?
O15 C99 C100 113.2(4) . . ?
O16 C99 O15 124.3(4) . . ?
O16 C99 C100 122.5(4) . . ?
N7 C100 C99 104.6(4) . . ?
N7 C100 C101 109.0(4) . . ?
N7 C100 C107 112.8(4) . . ?
C101 C100 C99 109.6(4) . . ?
C101 C100 C107 109.4(4) . . ?
C107 C100 C99 111.2(4) . . ?
C102 C101 C100 122.6(5) . . ?
C102 C101 C106 119.4(5) . . ?
C106 C101 C100 118.0(5) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0(5) . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.7(6) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.8(6) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 120.2 . . ?
C106 C105 C104 119.7(6) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 H106 119.8 . . ?
C105 C106 C101 120.3(6) . . ?
C105 C106 H106 119.8 . . ?
C108 C107 C100 121.0(5) . . ?
C108 C107 C112 118.2(5) . . ?
C112 C107 C100 120.7(5) . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C109 121.3(6) . . ?
C109 C108 H108 119.3 . . ?
C108 C109 H109 120.1 . . ?
C110 C109 C108 119.7(6) . . ?
C110 C109 H109 120.1 . . ?
C109 C110 H110 120.1 . . ?
C111 C110 C109 119.8(6) . . ?
C111 C110 H110 120.1 . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.6(6) . . ?
C112 C111 H111 119.7 . . ?
C107 C112 C111 120.2(6) . . ?
C107 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
O17 C113 O18 125.5(5) . . ?
O17 C113 C133 117.3(4) . . ?
O18 C113 C133 117.0(5) . . ?
C116 C115 C120 119.4(6) . . ?
C116 C115 C133 122.3(5) . . ?
C120 C115 C133 118.2(6) . . ?
C115 C116 H116 119.4 . . ?
C115 C116 C117 121.2(7) . . ?
C117 C116 H116 119.4 . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.5(8) . . ?
C118 C117 H117 119.7 . . ?
C117 C118 H118 119.9 . . ?
C117 C118 C119 120.2(7) . . ?
C119 C118 H118 119.9 . . ?
C118 C119 H119 119.7 . . ?
C118 C119 C120 120.6(8) . . ?
C120 C119 H119 119.7 . . ?
C115 C120 C119 118.0(8) . . ?
C115 C120 H120 121.0 . . ?
C119 C120 H120 121.0 . . ?
C122 C121 C126 116.4(6) . . ?
C122 C121 C133 123.4(6) . . ?
C126 C121 C133 120.2(5) . . ?
C121 C122 H122 119.1 . . ?
C123 C122 C121 121.8(8) . . ?
C123 C122 H122 119.1 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.1(7) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 120.2 . . ?
C123 C124 C125 119.5(7) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 120.2 . . ?
C126 C125 C124 119.5(8) . . ?
C126 C125 H125 120.2 . . ?
C121 C126 H126 118.7 . . ?
C125 C126 C121 122.6(6) . . ?
C125 C126 H126 118.7 . . ?
N10 C127 C128 178.2(8) . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
N11 C129 C130 177.6(9) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N12 C131 C132 165.3(16) . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N9 C133 C113 106.0(5) . . ?
N9 C133 C115 108.6(5) . . ?
N9 C133 C121 110.8(4) . . ?
C115 C133 C113 110.4(4) . . ?
C121 C133 C113 110.3(5) . . ?
C121 C133 C115 110.6(5) . . ?
N14 C135 C136 177.0(14) . . ?
C135 C136 H13G 109.5 . . ?
C135 C136 H13H 109.5 . . ?
C135 C136 H13I 109.5 . . ?
H13G C136 H13H 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
N15 C137 C138 178.7(10) . . ?
C137 C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
C137 C138 H13L 109.5 . . ?
H13J C138 H13K 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
N16 C139 C140 178.4(15) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
N17 C141 C142 176(2) . . ?
C141 C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 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 O2 -6.8(8) . . . . ?
Y1 O1 C1 C2 176.3(3) . . . . ?
Y1 O3 C15 O4 150.4(6) . . . . ?
Y1 O3 C15 C16 -31.4(8) . . . . ?
Y1 O5 C29 O6 151.7(4) . . . . ?
Y1 O5 C29 C30 -30.5(5) . . . . ?
Y1 O15 C99 O16 -20.5(7) . . . . ?
Y1 O15 C99 C100 158.0(3) . . . . ?
Y1 O18 C113 O17 -13.4(8) . . . . ?
Y1 O18 C113 C133 161.7(3) . . . . ?
Y1 N2 C16 C15 -16.4(6) . . . . ?
Y1 N2 C16 C17 100.9(4) . . . . ?
Y1 N2 C16 C23 -136.9(4) . . . . ?
Y1 N3 C30 C29 -36.4(4) . . . . ?
Y1 N3 C30 C31 -157.1(3) . . . . ?
Y1 N3 C30 C37 80.5(4) . . . . ?
Y2 O2 C1 O1 -9.7(8) . . . . ?
Y2 O2 C1 C2 167.1(3) . . . . ?
Y2 O5 C29 O6 -24.1(7) . . . . ?
Y2 O5 C29 C30 153.7(3) . . . . ?
Y2 O7 C43 O8 170.0(4) . . . . ?
Y2 O7 C43 C44 -12.2(7) . . . . ?
Y2 O9 C57 O10 -6.3(9) . . . . ?
Y2 O9 C57 C58 178.3(4) . . . . ?
Y2 O11 C71 O12 158.1(4) . . . . ?
Y2 O11 C71 C72 -22.9(6) . . . . ?
Y2 N4 C44 C43 -6.0(5) . . . . ?
Y2 N4 C44 C45 112.3(4) . . . . ?
Y2 N4 C44 C51 -124.3(4) . . . . ?
Y2 N5 C72 C71 -32.7(5) . . . . ?
Y2 N5 C72 C73 -153.9(4) . . . . ?
Y2 N5 C72 C79 82.8(5) . . . . ?
Y3 O10 C57 O9 -16.5(7) . . . . ?
Y3 O10 C57 C58 159.1(3) . . . . ?
Y3 O11 C71 O12 -21.0(7) . . . . ?
Y3 O11 C71 C72 158.0(3) . . . . ?
Y3 O13 C85 O14 151.4(5) . . . . ?
Y3 O13 C85 C86 -31.5(7) . . . . ?
Y3 O15 C99 O16 153.2(4) . . . . ?
Y3 O15 C99 C100 -28.3(6) . . . . ?
Y3 O17 C113 O18 -5.3(10) . . . . ?
Y3 O17 C113 C133 179.6(4) . . . . ?
Y3 N7 C100 C99 -32.1(5) . . . . ?
Y3 N7 C100 C101 85.1(4) . . . . ?
Y3 N7 C100 C107 -153.2(3) . . . . ?
Y3 N8 C86 C85 -19.6(6) . . . . ?
Y3 N8 C86 C87 97.0(4) . . . . ?
Y3 N8 C86 C93 -139.1(4) . . . . ?
Na1 O8 C43 O7 -161.6(10) . . . . ?
Na1 O8 C43 C44 20.5(15) . . . . ?
Na1 N12 C131 C132 170(4) . . . . ?
O1 C1 C2 N1 112.1(5) . . . . ?
O1 C1 C2 C3 -129.1(5) . . . . ?
O1 C1 C2 C9 -7.3(6) . . . . ?
O2 C1 C2 N1 -65.0(6) . . . . ?
O2 C1 C2 C3 53.8(6) . . . . ?
O2 C1 C2 C9 175.6(4) . . . . ?
O3 C15 C16 N2 28.7(7) . . . . ?
O3 C15 C16 C17 -86.7(7) . . . . ?
O3 C15 C16 C23 151.5(6) . . . . ?
O4 C15 C16 N2 -153.0(6) . . . . ?
O4 C15 C16 C17 91.6(8) . . . . ?
O4 C15 C16 C23 -30.2(9) . . . . ?
O5 C29 C30 N3 41.6(5) . . . . ?
O5 C29 C30 C31 164.0(4) . . . . ?
O5 C29 C30 C37 -74.3(5) . . . . ?
O6 C29 C30 N3 -140.6(5) . . . . ?
O6 C29 C30 C31 -18.2(7) . . . . ?
O6 C29 C30 C37 103.6(6) . . . . ?
O7 C43 C44 N4 10.7(7) . . . . ?
O7 C43 C44 C45 -105.9(5) . . . . ?
O7 C43 C44 C51 132.2(5) . . . . ?
O8 C43 C44 N4 -171.3(5) . . . . ?
O8 C43 C44 C45 72.1(6) . . . . ?
O8 C43 C44 C51 -49.8(6) . . . . ?
O9 C57 C58 N6 106.0(5) . . . . ?
O9 C57 C58 C59 -13.0(6) . . . . ?
O9 C57 C58 C65 -135.0(5) . . . . ?
O10 C57 C58 N6 -69.8(6) . . . . ?
O10 C57 C58 C59 171.2(4) . . . . ?
O10 C57 C58 C65 49.2(6) . . . . ?
O11 C71 C72 N5 33.8(6) . . . . ?
O11 C71 C72 C73 156.6(4) . . . . ?
O11 C71 C72 C79 -80.9(5) . . . . ?
O12 C71 C72 N5 -147.2(5) . . . . ?
O12 C71 C72 C73 -24.4(7) . . . . ?
O12 C71 C72 C79 98.1(6) . . . . ?
O13 C85 C86 N8 30.9(7) . . . . ?
O13 C85 C86 C87 -84.9(6) . . . . ?
O13 C85 C86 C93 154.8(5) . . . . ?
O14 C85 C86 N8 -151.8(6) . . . . ?
O14 C85 C86 C87 92.5(7) . . . . ?
O14 C85 C86 C93 -27.9(8) . . . . ?
O15 C99 C100 N7 36.5(5) . . . . ?
O15 C99 C100 C101 -80.3(5) . . . . ?
O15 C99 C100 C107 158.6(4) . . . . ?
O16 C99 C100 N7 -144.9(5) . . . . ?
O16 C99 C100 C101 98.3(6) . . . . ?
O16 C99 C100 C107 -22.8(7) . . . . ?
O17 C113 C133 N9 110.6(6) . . . . ?
O17 C113 C133 C115 -132.0(5) . . . . ?
O17 C113 C133 C121 -9.4(7) . . . . ?
O18 C113 C133 N9 -65.0(6) . . . . ?
O18 C113 C133 C115 52.5(7) . . . . ?
O18 C113 C133 C121 175.0(5) . . . . ?
N1 C2 C3 C4 138.5(5) . . . . ?
N1 C2 C3 C8 -46.5(7) . . . . ?
N1 C2 C9 C10 -11.5(7) . . . . ?
N1 C2 C9 C14 168.7(5) . . . . ?
N2 C16 C17 C18 63.5(7) . . . . ?
N2 C16 C17 C22 -116.4(7) . . . . ?
N2 C16 C23 C24 -155.5(5) . . . . ?
N2 C16 C23 C28 28.8(8) . . . . ?
N3 C30 C31 C32 43.1(7) . . . . ?
N3 C30 C31 C36 -139.3(6) . . . . ?
N3 C30 C37 C38 43.0(7) . . . . ?
N3 C30 C37 C42 -139.9(5) . . . . ?
N4 C44 C45 C46 62.6(6) . . . . ?
N4 C44 C45 C50 -117.0(6) . . . . ?
N4 C44 C51 C52 -149.9(6) . . . . ?
N4 C44 C51 C56 33.0(8) . . . . ?
N5 C72 C73 C74 10.5(8) . . . . ?
N5 C72 C73 C78 -171.0(6) . . . . ?
N5 C72 C79 C80 -128.6(6) . . . . ?
N5 C72 C79 C84 52.9(7) . . . . ?
N6 C58 C59 C60 -4.1(8) . . . . ?
N6 C58 C59 C64 176.5(5) . . . . ?
N6 C58 C65 C66 140.3(5) . . . . ?
N6 C58 C65 C70 -42.0(7) . . . . ?
N7 C100 C101 C102 -127.9(5) . . . . ?
N7 C100 C101 C106 55.0(6) . . . . ?
N7 C100 C107 C108 175.2(5) . . . . ?
N7 C100 C107 C112 -7.4(7) . . . . ?
N8 C86 C87 C88 62.0(6) . . . . ?
N8 C86 C87 C92 -118.2(6) . . . . ?
N8 C86 C93 C94 -150.6(5) . . . . ?
N8 C86 C93 C98 33.4(8) . . . . ?
C1 C2 C3 C4 20.9(8) . . . . ?
C1 C2 C3 C8 -164.2(5) . . . . ?
C1 C2 C9 C10 106.3(6) . . . . ?
C1 C2 C9 C14 -73.5(6) . . . . ?
C2 C3 C4 C5 177.7(6) . . . . ?
C2 C3 C8 C7 -179.2(7) . . . . ?
C2 C9 C10 C11 -178.0(6) . . . . ?
C2 C9 C14 C13 179.3(5) . . . . ?
C3 C2 C9 C10 -130.9(6) . . . . ?
C3 C2 C9 C14 49.3(6) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C4 C3 C8 C7 -3.9(10) . . . . ?
C4 C5 C6 C7 -2.4(11) . . . . ?
C5 C6 C7 C8 1.2(13) . . . . ?
C6 C7 C8 C3 2.1(13) . . . . ?
C8 C3 C4 C5 2.7(9) . . . . ?
C9 C2 C3 C4 -101.7(6) . . . . ?
C9 C2 C3 C8 73.3(6) . . . . ?
C9 C10 C11 C12 -2.2(12) . . . . ?
C10 C9 C14 C13 -0.5(9) . . . . ?
C10 C11 C12 C13 1.2(12) . . . . ?
C11 C12 C13 C14 0.2(11) . . . . ?
C12 C13 C14 C9 -0.5(9) . . . . ?
C14 C9 C10 C11 1.8(10) . . . . ?
C15 C16 C17 C18 178.4(6) . . . . ?
C15 C16 C17 C22 -1.5(9) . . . . ?
C15 C16 C23 C24 86.0(7) . . . . ?
C15 C16 C23 C28 -89.7(7) . . . . ?
C16 C17 C18 C19 -179.8(6) . . . . ?
C16 C17 C22 C21 179.5(9) . . . . ?
C16 C23 C24 C25 -178.6(6) . . . . ?
C16 C23 C28 C27 178.7(6) . . . . ?
C17 C16 C23 C24 -35.3(7) . . . . ?
C17 C16 C23 C28 149.1(6) . . . . ?
C17 C18 C19 C20 0.3(13) . . . . ?
C18 C17 C22 C21 -0.3(13) . . . . ?
C18 C19 C20 C21 -0.3(17) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C17 0.3(19) . . . . ?
C22 C17 C18 C19 0.0(11) . . . . ?
C23 C16 C17 C18 -60.5(7) . . . . ?
C23 C16 C17 C22 119.6(7) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C24 C23 C28 C27 2.9(10) . . . . ?
C24 C25 C26 C27 0.1(12) . . . . ?
C25 C26 C27 C28 0.2(12) . . . . ?
C26 C27 C28 C23 -1.8(11) . . . . ?
C28 C23 C24 C25 -2.7(10) . . . . ?
C29 C30 C31 C32 -73.9(7) . . . . ?
C29 C30 C31 C36 103.7(6) . . . . ?
C29 C30 C37 C38 156.4(5) . . . . ?
C29 C30 C37 C42 -26.5(7) . . . . ?
C30 C31 C32 C33 179.9(7) . . . . ?
C30 C31 C36 C35 -178.5(6) . . . . ?
C30 C37 C38 C39 176.5(6) . . . . ?
C30 C37 C42 C41 -176.4(5) . . . . ?
C31 C30 C37 C38 -81.5(6) . . . . ?
C31 C30 C37 C42 95.6(6) . . . . ?
C31 C32 C33 C34 -0.7(13) . . . . ?
C32 C31 C36 C35 -0.9(10) . . . . ?
C32 C33 C34 C35 -2.1(13) . . . . ?
C33 C34 C35 C36 3.3(13) . . . . ?
C34 C35 C36 C31 -1.8(12) . . . . ?
C36 C31 C32 C33 2.2(11) . . . . ?
C37 C30 C31 C32 164.6(6) . . . . ?
C37 C30 C31 C36 -17.8(8) . . . . ?
C37 C38 C39 C40 0.1(10) . . . . ?
C38 C37 C42 C41 0.8(9) . . . . ?
C38 C39 C40 C41 0.2(11) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C40 C41 C42 C37 -0.5(9) . . . . ?
C42 C37 C38 C39 -0.6(9) . . . . ?
C43 C44 C45 C46 179.5(5) . . . . ?
C43 C44 C45 C50 0.0(8) . . . . ?
C43 C44 C51 C52 91.6(6) . . . . ?
C43 C44 C51 C56 -85.5(6) . . . . ?
C44 C45 C46 C47 179.9(6) . . . . ?
C44 C45 C50 C49 178.7(6) . . . . ?
C44 C51 C52 C53 -179.5(6) . . . . ?
C44 C51 C56 C55 179.3(6) . . . . ?
C45 C44 C51 C52 -29.0(8) . . . . ?
C45 C44 C51 C56 153.9(5) . . . . ?
C45 C46 C47 C48 1.4(12) . . . . ?
C46 C45 C50 C49 -0.9(10) . . . . ?
C46 C47 C48 C49 -0.7(14) . . . . ?
C47 C48 C49 C50 -0.8(14) . . . . ?
C48 C49 C50 C45 1.6(12) . . . . ?
C50 C45 C46 C47 -0.5(10) . . . . ?
C51 C44 C45 C46 -61.3(7) . . . . ?
C51 C44 C45 C50 119.1(6) . . . . ?
C51 C52 C53 C54 0.2(11) . . . . ?
C52 C51 C56 C55 2.1(10) . . . . ?
C52 C53 C54 C55 2.1(12) . . . . ?
C53 C54 C55 C56 -2.3(12) . . . . ?
C54 C55 C56 C51 0.3(11) . . . . ?
C56 C51 C52 C53 -2.3(10) . . . . ?
C57 C58 C59 C60 113.1(7) . . . . ?
C57 C58 C59 C64 -66.3(7) . . . . ?
C57 C58 C65 C66 23.0(7) . . . . ?
C57 C58 C65 C70 -159.3(5) . . . . ?
C58 C59 C60 C61 -178.9(7) . . . . ?
C58 C59 C64 C63 -178.5(5) . . . . ?
C58 C65 C66 C67 178.9(5) . . . . ?
C58 C65 C70 C69 -179.1(5) . . . . ?
C59 C58 C65 C66 -99.7(6) . . . . ?
C59 C58 C65 C70 78.0(6) . . . . ?
C59 C60 C61 C62 -1.6(14) . . . . ?
C60 C59 C64 C63 2.0(9) . . . . ?
C60 C61 C62 C63 0.0(14) . . . . ?
C61 C62 C63 C64 2.5(12) . . . . ?
C62 C63 C64 C59 -3.6(10) . . . . ?
C64 C59 C60 C61 0.5(11) . . . . ?
C65 C58 C59 C60 -123.9(7) . . . . ?
C65 C58 C59 C64 56.6(7) . . . . ?
C65 C66 C67 C68 0.4(10) . . . . ?
C66 C65 C70 C69 -1.4(9) . . . . ?
C66 C67 C68 C69 -1.8(11) . . . . ?
C67 C68 C69 C70 1.6(11) . . . . ?
C68 C69 C70 C65 0.0(10) . . . . ?
C70 C65 C66 C67 1.2(9) . . . . ?
C71 C72 C73 C74 -107.4(6) . . . . ?
C71 C72 C73 C78 71.1(7) . . . . ?
C71 C72 C79 C80 -15.4(7) . . . . ?
C71 C72 C79 C84 166.0(6) . . . . ?
C72 C73 C74 C75 177.8(6) . . . . ?
C72 C73 C78 C77 -178.0(7) . . . . ?
C72 C79 C80 C81 -178.5(5) . . . . ?
C72 C79 C84 C83 -179.8(8) . . . . ?
C73 C72 C79 C80 106.8(6) . . . . ?
C73 C72 C79 C84 -71.7(7) . . . . ?
C73 C74 C75 C76 0.9(12) . . . . ?
C74 C73 C78 C77 0.6(10) . . . . ?
C74 C75 C76 C77 -0.8(12) . . . . ?
C75 C76 C77 C78 0.5(13) . . . . ?
C76 C77 C78 C73 -0.5(12) . . . . ?
C78 C73 C74 C75 -0.8(10) . . . . ?
C79 C72 C73 C74 131.7(6) . . . . ?
C79 C72 C73 C78 -49.7(7) . . . . ?
C79 C80 C81 C82 -1.2(10) . . . . ?
C80 C79 C84 C83 1.6(12) . . . . ?
C80 C81 C82 C83 0.6(12) . . . . ?
C81 C82 C83 C84 1.1(15) . . . . ?
C82 C83 C84 C79 -2.2(15) . . . . ?
C84 C79 C80 C81 0.1(10) . . . . ?
C85 C86 C87 C88 177.0(5) . . . . ?
C85 C86 C87 C92 -3.2(7) . . . . ?
C85 C86 C93 C94 90.7(6) . . . . ?
C85 C86 C93 C98 -85.3(7) . . . . ?
C86 C87 C88 C89 179.4(6) . . . . ?
C86 C87 C92 C91 -178.9(6) . . . . ?
C86 C93 C94 C95 -178.3(6) . . . . ?
C86 C93 C98 C97 178.4(7) . . . . ?
C87 C86 C93 C94 -28.5(8) . . . . ?
C87 C86 C93 C98 155.5(6) . . . . ?
C87 C88 C89 C90 0.3(10) . . . . ?
C88 C87 C92 C91 0.9(9) . . . . ?
C88 C89 C90 C91 -0.6(11) . . . . ?
C89 C90 C91 C92 1.1(11) . . . . ?
C90 C91 C92 C87 -1.2(10) . . . . ?
C92 C87 C88 C89 -0.5(9) . . . . ?
C93 C86 C87 C88 -64.3(7) . . . . ?
C93 C86 C87 C92 115.5(6) . . . . ?
C93 C94 C95 C96 0.2(10) . . . . ?
C94 C93 C98 C97 2.2(10) . . . . ?
C94 C95 C96 C97 1.8(11) . . . . ?
C95 C96 C97 C98 -1.7(12) . . . . ?
C96 C97 C98 C93 -0.3(13) . . . . ?
C98 C93 C94 C95 -2.1(9) . . . . ?
C99 C100 C101 C102 -13.9(7) . . . . ?
C99 C100 C101 C106 169.0(5) . . . . ?
C99 C100 C107 C108 58.0(6) . . . . ?
C99 C100 C107 C112 -124.6(5) . . . . ?
C100 C101 C102 C103 -178.7(5) . . . . ?
C100 C101 C106 C105 179.1(6) . . . . ?
C100 C107 C108 C109 -179.2(5) . . . . ?
C100 C107 C112 C111 -179.9(6) . . . . ?
C101 C100 C107 C108 -63.3(6) . . . . ?
C101 C100 C107 C112 114.2(6) . . . . ?
C101 C102 C103 C104 -0.1(9) . . . . ?
C102 C101 C106 C105 1.9(10) . . . . ?
C102 C103 C104 C105 1.7(11) . . . . ?
C103 C104 C105 C106 -1.4(12) . . . . ?
C104 C105 C106 C101 -0.4(11) . . . . ?
C106 C101 C102 C103 -1.7(9) . . . . ?
C107 C100 C101 C102 108.3(6) . . . . ?
C107 C100 C101 C106 -68.8(6) . . . . ?
C107 C108 C109 C110 -1.0(10) . . . . ?
C108 C107 C112 C111 -2.4(9) . . . . ?
C108 C109 C110 C111 -2.3(10) . . . . ?
C109 C110 C111 C112 3.2(11) . . . . ?
C110 C111 C112 C107 -0.8(10) . . . . ?
C112 C107 C108 C109 3.3(9) . . . . ?
C115 C116 C117 C118 1.9(11) . . . . ?
C116 C115 C120 C119 -1.3(10) . . . . ?
C116 C115 C133 N9 139.9(6) . . . . ?
C116 C115 C133 C113 24.0(8) . . . . ?
C116 C115 C133 C121 -98.4(6) . . . . ?
C116 C117 C118 C119 -3.2(12) . . . . ?
C117 C118 C119 C120 2.3(12) . . . . ?
C118 C119 C120 C115 0.0(12) . . . . ?
C120 C115 C116 C117 0.4(10) . . . . ?
C120 C115 C133 N9 -43.7(7) . . . . ?
C120 C115 C133 C113 -159.6(6) . . . . ?
C120 C115 C133 C121 78.0(7) . . . . ?
C121 C122 C123 C124 -0.1(12) . . . . ?
C122 C121 C126 C125 1.9(9) . . . . ?
C122 C121 C133 N9 -10.4(8) . . . . ?
C122 C121 C133 C113 106.7(6) . . . . ?
C122 C121 C133 C115 -130.8(6) . . . . ?
C122 C123 C124 C125 -0.6(13) . . . . ?
C123 C124 C125 C126 2.0(11) . . . . ?
C124 C125 C126 C121 -2.7(10) . . . . ?
C126 C121 C122 C123 -0.5(10) . . . . ?
C126 C121 C133 N9 172.3(5) . . . . ?
C126 C121 C133 C113 -70.6(7) . . . . ?
C126 C121 C133 C115 51.9(7) . . . . ?
C133 C115 C116 C117 176.8(6) . . . . ?
C133 C115 C120 C119 -177.8(6) . . . . ?
C133 C121 C122 C123 -177.9(7) . . . . ?
C133 C121 C126 C125 179.4(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1380 electrons were 
found in a volume of 6840Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
8[C2H3N] per Asymmetric Unit 
which account for 1408 electrons 
per unit cell.
;
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 -0.571 -0.166 0.000 2025.8 364.4 '16 MeCN'
2 0.000 -0.157 0.250 697.2 162.8 '8 MeCN'
3 -0.586 -0.809 0.500 2025.8 364.4 '16 MeCN'
4 0.000 0.157 0.750 697.2 162.9 '8 MeCN'
5 0.500 0.343 0.250 697.2 162.8 '8 MeCN'
6 0.500 0.657 0.750 697.2 162.9 '8 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.230
_oxdiff_exptl_absorpt_empirical_full_min 0.228
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2025ncs0451s
_database_code_depnum_ccdc_archive 'CCDC 2533322'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2026-02-25 deposited with the CCDC.	2026-04-21 downloaded from the CCDC.
;

_vrf_THETM01_2025ncs0451s        
;
RESPONSE: The crystal was studied using the most intense lab source
in the UK. However for these crystals the large cell and significant
disordered solvent mean the scattering is weak. There is little
coherent scattering beyond 1 Angstrom. The data set used still
allows for definitive assignment of the atomic connectivity. 
;

_vrf_PLAT041_2025ncs0451s        
;
RESPONSE: The disordered solvent was modelled using a solvent mask within Olex2.
This leads to a different composition from that calculated crystallographically. 
There is a discrepancy in the number of atoms. This shows up as many errors. 
;

_vrf_PLAT341_2025ncs0451s        
;
RESPONSE: Despite the very advanced diffraction equipment used, 
there is little
coherent scattering beyond 1 Angstrom. This is reflected in the 
modest C-C bond precision.  
;


_audit_creation_date             2025-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C168 H146 N12 O28 Y6, 12[C2H3N]'
_chemical_formula_sum            'C192 H182 N24 O28 Y6'
_chemical_formula_weight         3807.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 O10 N5 Y'
_chemical_oxdiff_usercomment     'dpgY via Et2O'
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                   16.4324(15)
_cell_length_b                   16.9066(6)
_cell_length_c                   17.0378(5)
_cell_angle_alpha                100.438(2)
_cell_angle_beta                 102.645(4)
_cell_angle_gamma                102.515(5)
_cell_volume                     4377.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13016
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      69.1680
_cell_measurement_theta_min      3.3520
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.119a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44585
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.012
_diffrn_reflns_theta_max         53.012
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -13.00   0.50   12.00    --   -6.00 119.00-122.89   54
  2  ω    -23.00  19.00   0.50   12.00    --  -51.95  38.00   0.00   84
  3  ω     59.00 123.00   0.50   12.00    --   52.45  38.00-150.00  128
  4  ω    -18.00  15.00   0.50   12.00    --   52.45 -38.00  30.00   66
  5  ω    -18.00  15.00   0.50   12.00    --   52.45 -38.00 -90.00   66
  6  ω    -18.00  15.00   0.50   12.00    --   52.45 -38.00 -60.00   66
  7  ω    -15.00  41.00   0.50   12.00    --   52.45 -57.00 120.00  112
  8  ω     59.00 123.00   0.50   12.00    --   52.45  38.00 -90.00  128
  9  ω    -18.00  15.00   0.50   12.00    --   52.45 -38.00  60.00   66
 10  ω    -93.00 -21.00   0.50   36.00    --  -82.00 101.00  74.77  144
 11  ω    -92.00 -21.00   0.50   36.00    --  -82.00  98.00 -65.49  142
 12  ω    -93.00 -20.00   0.50   36.00    --  -82.00  91.00 155.37  146
 13  ω    -93.00 -21.00   0.50   36.00    --  -82.00  97.00 -36.20  144
 14  ω    -97.00 -20.00   0.50   36.00    --  -82.00 114.00 176.24  154
 15  ω    -97.00 -20.00   0.50   36.00    --  -82.00 114.00 -96.63  154
 16  ω    -92.00 -20.00   0.50   36.00    --  -82.00  95.00   9.94  144
 17  ω    -93.00 -20.00   0.50   36.00    --  -82.00  91.00-159.03  146
 18  ω    -45.00 -20.00   0.50   36.00    --  -82.00  95.00   9.94   50
 19  ω    -93.00 -66.00   0.50   36.00    --  -82.00  91.00   6.81   54
 20  ω    -45.00 -20.00   0.50   36.00    --  -82.00  91.00 155.37   50
 21  ω    -52.00 -22.00   0.50   36.00    --  -82.00 101.00  74.77   60
 22  ω    -93.00 -42.00   0.50   36.00    --  -82.00  91.00-121.93  102
 23  ω    -91.00 -66.00   0.50   36.00    --  -82.00  96.00 -90.21   50
 24  ω     29.00  61.00   0.50   36.00    --   90.49 -77.00 150.00   64
 25  ω     32.00  57.00   0.50   36.00    --   90.49 -99.00 -60.00   50
 26  ω    123.00 149.00   0.50   36.00    --   90.49  77.00-150.00   52
 27  ω     64.00  91.00   0.50   36.00    --   90.49 -99.00 -90.00   54
 28  ω     37.00  92.00   0.50   36.00    --   90.49 -99.00-150.00  110
 29  ω     29.00  54.00   0.50   36.00    --   90.49 -77.00 -30.00   50
 30  ω     33.00  84.00   0.50   36.00    --   90.49 -99.00 150.00  102
 31  ω     30.00  67.00   0.50   36.00    --   90.49 -77.00  60.00   74
 32  ω    111.00 138.00   0.50   36.00    --   90.49  19.00 150.00   54
 33  ω    110.00 155.00   0.50   36.00    --   90.49  38.00-180.00   90
 34  ω     31.00  62.00   0.50   36.00    --   90.49 -77.00  90.00   62
 35  ω    115.00 159.00   0.50   36.00    --   90.49  57.00 150.00   88
 36  ω     29.00  54.00   0.50   36.00    --   90.49 -77.00-150.00   50
 37  ω     97.00 139.00   0.50   36.00    --   90.49  19.00 -60.00   84
 38  ω     95.00 140.00   0.50   36.00    --   90.49  19.00-120.00   90
 39  ω     43.00  88.00   0.50   36.00    --   90.49 -99.00   0.00   90
 40  ω     99.00 152.00   0.50   36.00    --   90.49  77.00  90.00  106
 41  ω     57.00  89.00   0.50   36.00    --   90.49 -99.00 120.00   64
 42  ω     99.00 124.00   0.50   36.00    --   90.49  77.00 -30.00   50
 43  ω     37.00  89.00   0.50   36.00    --   90.49 -99.00  60.00  104
 44  ω     97.00 127.00   0.50   36.00    --   90.49  19.00   0.00   60
 45  ω     30.00  60.00   0.50   36.00    --   90.49 -77.00-180.00   60
 46  ω     65.00  92.00   0.50   36.00    --   90.49 -99.00  90.00   54
 47  ω     68.00  99.00   0.50   36.00    --   90.49-125.00-150.00   62
 48  ω     96.00 159.00   0.50   36.00    --   90.49  57.00-120.00  126
 49  ω     34.00  89.00   0.50   36.00    --   90.49 -99.00 -30.00  110
 50  ω    125.00 150.00   0.50   36.00    --   90.49  77.00 -60.00   50
 51  ω     35.00  60.00   0.50   36.00    --   90.49-125.00 120.00   50
 52  ω     53.00 100.00   0.50   36.00    --   90.49-125.00 -60.00   94
 53  ω     29.00  54.00   0.50   36.00    --   90.49 -77.00-120.00   50
 54  ω     29.00  54.00   0.50   36.00    --   90.49 -77.00  30.00   50
 55  ω     99.00 148.00   0.50   36.00    --   90.49  38.00  30.00   98
 56  ω     67.00  92.00   0.50   36.00    --   90.49 -99.00 -60.00   50
 57  ω     37.00  93.00   0.50   36.00    --   98.00-102.00  32.56  112
 58  ω     37.00  74.00   0.50   36.00    --   98.00 -95.00 -56.45   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0412691000
_diffrn_orient_matrix_UB_12      0.0727971000
_diffrn_orient_matrix_UB_13      -0.0077297000
_diffrn_orient_matrix_UB_21      -0.0907348000
_diffrn_orient_matrix_UB_22      -0.0609541000
_diffrn_orient_matrix_UB_23      -0.0223616000
_diffrn_orient_matrix_UB_31      0.0022841000
_diffrn_orient_matrix_UB_32      0.0151635000
_diffrn_orient_matrix_UB_33      0.0924787000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name 2025NCS0451r1.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6283
_reflns_number_total             10096
_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 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.118a 64-bit (release 22-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     1058
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1672P)²+1.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2604
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N5-H5A = N5-H5B
 0.91 with sigma of 0.015
 O14-H14
 0.85 with sigma of 0.02
 H5A-H5B
 1.46 with sigma of 0.03
 Y3-H14 \\sim Y2_$1-H14
 with sigma of 0.02
 C58-H5A \\sim C58-H5B
 with sigma of 0.02
3. Restrained planarity
 Y3, Y2_$1, O14, H14
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Uiso: H14(0.12)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14A), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.65154(8) 0.65961(5) 0.52464(5) 0.0836(4) Uani 1 1 d . . . . .
Y2 Y 0.42681(7) 0.56125(5) 0.50688(5) 0.0796(4) Uani 1 1 d . . . . .
Y3 Y 0.59501(8) 0.57171(6) 0.69352(5) 0.0823(4) Uani 1 1 d D . . . .
O1 O 0.6535(6) 0.7111(5) 0.6607(4) 0.101(2) Uani 1 1 d . . . . .
O2 O 0.6802(6) 0.8102(5) 0.7745(5) 0.106(3) Uani 1 1 d . . . . .
O3 O 0.5131(5) 0.6927(4) 0.5039(4) 0.0836(19) Uani 1 1 d . . . . .
O4 O 0.5290(5) 0.8117(4) 0.4646(4) 0.090(2) Uani 1 1 d . . . . .
O5 O 0.3006(6) 0.4631(4) 0.5034(4) 0.088(2) Uani 1 1 d . . . . .
O6 O 0.2050(6) 0.5380(5) 0.4905(5) 0.111(3) Uani 1 1 d . . . . .
O7 O 0.5045(6) 0.4684(4) 0.7343(4) 0.096(2) Uani 1 1 d . . . . .
O8 O 0.4379(5) 0.4286(4) 0.6003(4) 0.089(2) Uani 1 1 d . . . . .
O9 O 0.6793(7) 0.5494(6) 0.8217(5) 0.125(3) Uani 1 1 d . . . . .
O10 O 0.7445(6) 0.6326(6) 0.7598(5) 0.116(3) Uani 1 1 d . . . . .
O11 O 0.4652(5) 0.6127(4) 0.6584(4) 0.087(2) Uani 1 1 d . . . . .
O12 O 0.3665(7) 0.6779(5) 0.6893(5) 0.108(3) Uani 1 1 d . . . . .
O13 O 0.5630(5) 0.5635(3) 0.5574(3) 0.0749(18) Uani 1 1 d . . . . .
O14 O 0.6341(5) 0.4622(4) 0.6309(4) 0.086(2) Uani 1 1 d D . . . .
N1 N 0.7039(6) 0.8153(5) 0.5720(5) 0.082(2) Uani 1 1 d . . . . .
H1A H 0.748893 0.832753 0.550708 0.099 Uiso 1 1 calc R U . . .
H1B H 0.660556 0.837007 0.550019 0.099 Uiso 1 1 calc R U . . .
N2 N 0.3553(6) 0.6770(5) 0.5156(5) 0.081(2) Uani 1 1 d . . . . .
H2A H 0.297811 0.654959 0.490182 0.097 Uiso 1 1 calc R U . . .
H2B H 0.360561 0.698638 0.569955 0.097 Uiso 1 1 calc R U . . .
N3 N 0.2012(7) 0.3316(6) 0.3965(6) 0.108(3) Uani 1 1 d . . . . .
H3A H 0.203606 0.335023 0.344306 0.129 Uiso 1 1 calc R U . . .
H3B H 0.168084 0.279449 0.392069 0.129 Uiso 1 1 calc R U . . .
N4 N 0.3499(6) 0.2826(5) 0.6010(4) 0.081(2) Uani 1 1 d . . . . .
H4A H 0.294166 0.256677 0.597555 0.097 Uiso 1 1 calc R U . . .
H4B H 0.378747 0.242375 0.597363 0.097 Uiso 1 1 calc R U . . .
N5 N 0.8926(10) 0.6981(12) 0.8827(9) 0.167(5) Uani 1 1 d D . . . .
H5A H 0.891(3) 0.720(10) 0.838(6) 0.200 Uiso 1 1 d D U . . .
H5B H 0.9497(15) 0.704(11) 0.907(8) 0.200 Uiso 1 1 d D U . . .
N6 N 0.5713(7) 0.6705(6) 0.8109(5) 0.093(2) Uani 1 1 d . . . . .
H6A H 0.585798 0.652018 0.857602 0.112 Uiso 1 1 calc R U . . .
H6B H 0.608990 0.721193 0.818902 0.112 Uiso 1 1 calc R U . . .
C1 C 0.6838(9) 0.7878(7) 0.7044(7) 0.094(3) Uani 1 1 d . . . . .
C2 C 0.7326(10) 0.8509(7) 0.6639(7) 0.097(3) Uani 1 1 d . . . . .
C3 C 0.8310(10) 0.8608(8) 0.6941(8) 0.110(3) Uani 1 1 d . . . . .
C4 C 0.8675(12) 0.8581(9) 0.7764(9) 0.127(4) Uani 1 1 d . . . . .
H4 H 0.831528 0.847186 0.812077 0.152 Uiso 1 1 calc R U . . .
C5 C 0.9577(13) 0.8716(11) 0.8050(12) 0.151(6) Uani 1 1 d . . . . .
H5 H 0.981590 0.871287 0.860945 0.181 Uiso 1 1 calc R U . . .
C6 C 1.0133(13) 0.8855(10) 0.7552(11) 0.144(5) Uani 1 1 d . . . . .
H6 H 1.073546 0.891369 0.774796 0.173 Uiso 1 1 calc R U . . .
C7 C 0.9754(12) 0.8904(10) 0.6737(11) 0.134(5) Uani 1 1 d . . . . .
H7 H 1.010838 0.901666 0.637626 0.161 Uiso 1 1 calc R U . . .
C8 C 0.8876(11) 0.8789(8) 0.6467(9) 0.116(4) Uani 1 1 d . . . . .
H8 H 0.864382 0.883662 0.592114 0.139 Uiso 1 1 calc R U . . .
C9 C 0.7128(10) 0.9361(7) 0.6871(7) 0.097(3) Uani 1 1 d . . . . .
C10 C 0.7748(11) 1.0106(8) 0.7182(8) 0.117(4) Uani 1 1 d . . . . .
H10 H 0.834372 1.012437 0.727666 0.141 Uiso 1 1 calc R U . . .
C11 C 0.7494(13) 1.0838(9) 0.7359(10) 0.135(5) Uani 1 1 d . . . . .
H11 H 0.792225 1.135676 0.757909 0.162 Uiso 1 1 calc R U . . .
C12 C 0.6644(12) 1.0824(9) 0.7223(8) 0.119(4) Uani 1 1 d . . . . .
H12 H 0.647685 1.132063 0.737811 0.143 Uiso 1 1 calc R U . . .
C13 C 0.6028(12) 1.0073(8) 0.6856(8) 0.122(4) Uani 1 1 d . . . . .
H13 H 0.543176 1.005972 0.671072 0.147 Uiso 1 1 calc R U . . .
C14 C 0.6268(10) 0.9361(8) 0.6703(8) 0.106(4) Uani 1 1 d . . . . .
H14A H 0.583485 0.884671 0.647317 0.127 Uiso 1 1 calc R U . . .
C15 C 0.4817(9) 0.7542(7) 0.4842(6) 0.084(3) Uani 1 1 d . . . . .
C16 C 0.3877(8) 0.7461(6) 0.4792(6) 0.083(2) Uani 1 1 d . . . . .
C17 C 0.3309(8) 0.7279(6) 0.3916(6) 0.082(3) Uani 1 1 d . . . . .
C18 C 0.3629(9) 0.7116(6) 0.3222(6) 0.090(3) Uani 1 1 d . . . . .
H18 H 0.422636 0.714949 0.329869 0.107 Uiso 1 1 calc R U . . .
C19 C 0.3079(10) 0.6905(7) 0.2419(8) 0.099(3) Uani 1 1 d . . . . .
H19 H 0.329976 0.679933 0.195116 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2227(10) 0.6854(8) 0.2320(9) 0.109(4) Uani 1 1 d . . . . .
H20 H 0.184776 0.669048 0.177619 0.130 Uiso 1 1 calc R U . . .
C21 C 0.1896(10) 0.7035(9) 0.2992(9) 0.116(4) Uani 1 1 d . . . . .
H21 H 0.130440 0.702824 0.291475 0.139 Uiso 1 1 calc R U . . .
C22 C 0.2454(9) 0.7227(7) 0.3783(8) 0.097(3) Uani 1 1 d . . . . .
H22 H 0.222723 0.732665 0.424733 0.116 Uiso 1 1 calc R U . . .
C23 C 0.3814(9) 0.8341(7) 0.5263(6) 0.093(3) Uani 1 1 d . . . . .
C24 C 0.3555(9) 0.8441(7) 0.5974(7) 0.107(4) Uani 1 1 d . . . . .
H24 H 0.342794 0.797979 0.621485 0.128 Uiso 1 1 calc R U . . .
C25 C 0.3478(10) 0.9202(8) 0.6344(8) 0.119(5) Uani 1 1 d . . . . .
H25 H 0.329961 0.926628 0.684036 0.143 Uiso 1 1 calc R U . . .
C26 C 0.3658(10) 0.9874(7) 0.5997(8) 0.115(4) Uani 1 1 d . . . . .
H26 H 0.360108 1.040027 0.625080 0.138 Uiso 1 1 calc R U . . .
C27 C 0.3918(9) 0.9775(7) 0.5290(8) 0.100(4) Uani 1 1 d . . . . .
H27 H 0.404511 1.023889 0.505288 0.120 Uiso 1 1 calc R U . . .
C28 C 0.4000(8) 0.9022(7) 0.4915(7) 0.093(3) Uani 1 1 d . . . . .
H28 H 0.418200 0.896286 0.442000 0.112 Uiso 1 1 calc R U . . .
C29 C 0.2245(11) 0.4709(8) 0.4757(8) 0.101(3) Uani 1 1 d . . . . .
C30 C 0.1522(9) 0.3925(7) 0.4250(8) 0.097(3) Uani 1 1 d . . . . .
C31 C 0.1052(9) 0.3626(8) 0.4847(8) 0.106(4) Uani 1 1 d . . . . .
C32 C 0.0500(10) 0.4065(9) 0.5125(8) 0.118(4) Uani 1 1 d . . . . .
H32 H 0.044406 0.455445 0.494366 0.141 Uiso 1 1 calc R U . . .
C33 C 0.0040(10) 0.3809(10) 0.5648(9) 0.125(5) Uani 1 1 d . . . . .
H33 H -0.034145 0.411162 0.581542 0.150 Uiso 1 1 calc R U . . .
C34 C 0.0125(10) 0.3109(9) 0.5938(9) 0.120(4) Uani 1 1 d . . . . .
H34 H -0.020337 0.292814 0.629835 0.145 Uiso 1 1 calc R U . . .
C35 C 0.0688(9) 0.2676(9) 0.5701(8) 0.110(4) Uani 1 1 d . . . . .
H35 H 0.075732 0.220459 0.591277 0.132 Uiso 1 1 calc R U . . .
C36 C 0.1141(9) 0.2914(8) 0.5174(7) 0.104(4) Uani 1 1 d . . . . .
H36 H 0.152359 0.260645 0.501674 0.125 Uiso 1 1 calc R U . . .
C37 C 0.0923(11) 0.4043(9) 0.3507(8) 0.109(4) Uani 1 1 d . . . . .
C38 C 0.1117(12) 0.4734(9) 0.3169(9) 0.126(4) Uani 1 1 d . . . . .
H38 H 0.164714 0.515542 0.340809 0.151 Uiso 1 1 calc R U . . .
C39 C 0.0526(15) 0.4795(14) 0.2483(12) 0.157(6) Uani 1 1 d . . . . .
H39 H 0.066483 0.525185 0.223832 0.188 Uiso 1 1 calc R U . . .
C40 C -0.0240(16) 0.4221(17) 0.2155(14) 0.182(8) Uani 1 1 d . . . . .
H40 H -0.067007 0.430397 0.172732 0.219 Uiso 1 1 calc R U . . .
C41 C -0.0393(14) 0.3506(16) 0.2451(13) 0.188(8) Uani 1 1 d . . . . .
H41 H -0.088790 0.305377 0.216897 0.226 Uiso 1 1 calc R U . . .
C42 C 0.0159(13) 0.3453(14) 0.3138(12) 0.169(7) Uani 1 1 d . . . . .
H42 H 0.001220 0.298977 0.337200 0.203 Uiso 1 1 calc R U . . .
C43 C 0.4511(9) 0.4184(7) 0.6742(7) 0.084(3) Uani 1 1 d . . . . .
C44 C 0.3871(8) 0.3381(6) 0.6838(6) 0.083(3) Uani 1 1 d . . . . .
C45 C 0.4367(8) 0.2983(6) 0.7473(6) 0.084(3) Uani 1 1 d . . . . .
C46 C 0.4843(9) 0.3420(7) 0.8270(7) 0.094(3) Uani 1 1 d . . . . .
H46 H 0.488797 0.399963 0.842913 0.113 Uiso 1 1 calc R U . . .
C47 C 0.5252(9) 0.3056(8) 0.8839(7) 0.101(4) Uani 1 1 d . . . . .
H47 H 0.557722 0.337915 0.937715 0.121 Uiso 1 1 calc R U . . .
C48 C 0.5181(10) 0.2204(8) 0.8613(7) 0.113(4) Uani 1 1 d . . . . .
H48 H 0.545442 0.193261 0.899459 0.136 Uiso 1 1 calc R U . . .
C49 C 0.4721(10) 0.1778(7) 0.7848(7) 0.106(4) Uani 1 1 d . . . . .
H49 H 0.467365 0.119730 0.769847 0.127 Uiso 1 1 calc R U . . .
C50 C 0.4310(9) 0.2127(7) 0.7261(7) 0.098(4) Uani 1 1 d . . . . .
H50 H 0.399382 0.179542 0.672369 0.117 Uiso 1 1 calc R U . . .
C51 C 0.3145(8) 0.3654(6) 0.7149(6) 0.085(3) Uani 1 1 d . . . . .
C52 C 0.2707(9) 0.3209(8) 0.7587(7) 0.101(4) Uani 1 1 d . . . . .
H52 H 0.288815 0.275021 0.774228 0.121 Uiso 1 1 calc R U . . .
C53 C 0.2001(10) 0.3408(9) 0.7812(7) 0.108(4) Uani 1 1 d . . . . .
H53 H 0.169710 0.307734 0.810522 0.130 Uiso 1 1 calc R U . . .
C54 C 0.1741(10) 0.4079(8) 0.7613(7) 0.111(4) Uani 1 1 d . . . . .
H54 H 0.125682 0.421454 0.776558 0.133 Uiso 1 1 calc R U . . .
C55 C 0.2186(10) 0.4554(8) 0.7191(7) 0.108(4) Uani 1 1 d . . . . .
H55 H 0.201504 0.502630 0.705891 0.130 Uiso 1 1 calc R U . . .
C56 C 0.2880(9) 0.4348(8) 0.6957(6) 0.102(4) Uani 1 1 d . . . . .
H56 H 0.318213 0.467883 0.666211 0.122 Uiso 1 1 calc R U . . .
C57 C 0.7444(10) 0.6079(9) 0.8190(8) 0.106(3) Uani 1 1 d . . . . .
C58 C 0.8171(11) 0.6464(10) 0.9032(9) 0.126(4) Uani 1 1 d D . . . .
C59 C 0.8458(14) 0.5830(14) 0.9472(11) 0.158(6) Uani 1 1 d . . . . .
C60 C 0.9042(14) 0.6159(16) 1.0243(11) 0.185(7) Uani 1 1 d . . . . .
H60 H 0.919120 0.674546 1.046230 0.222 Uiso 1 1 calc R U . . .
C61 C 0.9411(17) 0.570(2) 1.0701(14) 0.202(9) Uani 1 1 d . . . . .
H61 H 0.983924 0.594104 1.121370 0.242 Uiso 1 1 calc R U . . .
C62 C 0.912(2) 0.481(2) 1.0365(17) 0.235(12) Uani 1 1 d . . . . .
H62 H 0.937685 0.444856 1.064261 0.282 Uiso 1 1 calc R U . . .
C63 C 0.8486(18) 0.4489(16) 0.9668(13) 0.206(9) Uani 1 1 d . . . . .
H63 H 0.825252 0.390049 0.949614 0.247 Uiso 1 1 calc R U . . .
C64 C 0.8163(17) 0.4966(15) 0.9197(13) 0.187(8) Uani 1 1 d . . . . .
H64 H 0.773970 0.471601 0.868281 0.224 Uiso 1 1 calc R U . . .
C65 C 0.7787(12) 0.7015(10) 0.9601(8) 0.128(4) Uani 1 1 d . . . . .
C66 C 0.8056(14) 0.7870(11) 0.9772(10) 0.156(6) Uani 1 1 d . . . . .
H66 H 0.845431 0.812793 0.950598 0.187 Uiso 1 1 calc R U . . .
C67 C 0.7755(16) 0.8370(14) 1.0331(12) 0.176(7) Uani 1 1 d . . . . .
H67 H 0.800386 0.895685 1.049935 0.211 Uiso 1 1 calc R U . . .
C68 C 0.7088(15) 0.8000(13) 1.0638(10) 0.157(6) Uani 1 1 d . . . . .
H68 H 0.684779 0.832399 1.099451 0.188 Uiso 1 1 calc R U . . .
C69 C 0.6791(12) 0.7140(11) 1.0403(9) 0.136(5) Uani 1 1 d . . . . .
H69 H 0.633221 0.687659 1.060225 0.164 Uiso 1 1 calc R U . . .
C70 C 0.7108(12) 0.6667(11) 0.9918(8) 0.132(5) Uani 1 1 d . . . . .
H70 H 0.687456 0.607863 0.977804 0.158 Uiso 1 1 calc R U . . .
C71 C 0.4340(10) 0.6567(7) 0.7094(7) 0.097(3) Uani 1 1 d . . . . .
C72 C 0.4840(9) 0.6831(7) 0.8027(7) 0.098(3) Uani 1 1 d . . . . .
C73 C 0.4960(9) 0.7766(7) 0.8402(7) 0.102(4) Uani 1 1 d . . . . .
C74 C 0.4960(11) 0.8359(8) 0.7941(8) 0.125(5) Uani 1 1 d . . . . .
H74 H 0.484689 0.819073 0.735573 0.150 Uiso 1 1 calc R U . . .
C75 C 0.5126(13) 0.9209(8) 0.8325(8) 0.147(7) Uani 1 1 d . . . . .
H75 H 0.511821 0.960870 0.799827 0.177 Uiso 1 1 calc R U . . .
C76 C 0.5295(13) 0.9455(9) 0.9148(9) 0.145(6) Uani 1 1 d . . . . .
H76 H 0.537195 1.002561 0.939765 0.174 Uiso 1 1 calc R U . . .
C77 C 0.5360(12) 0.8901(9) 0.9639(9) 0.132(5) Uani 1 1 d . . . . .
H77 H 0.552235 0.908627 1.022609 0.159 Uiso 1 1 calc R U . . .
C78 C 0.5180(10) 0.8061(8) 0.9255(7) 0.113(4) Uani 1 1 d . . . . .
H78 H 0.520928 0.767163 0.959134 0.135 Uiso 1 1 calc R U . . .
C79 C 0.4323(9) 0.6317(7) 0.8491(7) 0.095(3) Uani 1 1 d . . . . .
C80 C 0.3551(10) 0.6463(9) 0.8581(7) 0.112(4) Uani 1 1 d . . . . .
H80 H 0.335409 0.687941 0.834749 0.135 Uiso 1 1 calc R U . . .
C81 C 0.3062(10) 0.6029(8) 0.8994(8) 0.117(4) Uani 1 1 d . . . . .
H81 H 0.255449 0.617530 0.907492 0.140 Uiso 1 1 calc R U . . .
C82 C 0.3288(11) 0.5382(9) 0.9295(8) 0.119(4) Uani 1 1 d . . . . .
H82 H 0.293173 0.505975 0.955659 0.143 Uiso 1 1 calc R U . . .
C83 C 0.4056(11) 0.5221(8) 0.9202(7) 0.115(4) Uani 1 1 d . . . . .
H83 H 0.423198 0.478067 0.940659 0.138 Uiso 1 1 calc R U . . .
C84 C 0.4577(10) 0.5692(7) 0.8813(6) 0.104(4) Uani 1 1 d . . . . .
H84 H 0.511009 0.558067 0.877121 0.124 Uiso 1 1 calc R U . . .
H14 H 0.6653(15) 0.4349(13) 0.6539(11) 0.120 Uiso 1 1 d D 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 3.6280(16) . ?
Y1 Y2 3.5743(12) 2_666 ?
Y1 Y3 3.6705(11) . ?
Y1 O1 2.314(7) . ?
Y1 O3 2.426(7) . ?
Y1 O5 2.379(7) 2_666 ?
Y1 O8 2.334(7) 2_666 ?
Y1 O13 2.174(6) . ?
Y1 N1 2.502(8) . ?
Y1 N3 2.456(11) 2_666 ?
Y1 N4 2.506(7) 2_666 ?
Y2 Y2 3.5157(18) 2_666 ?
Y2 Y3 3.6768(15) . ?
Y2 Y3 3.6294(12) 2_666 ?
Y2 O3 2.378(7) . ?
Y2 O5 2.340(8) . ?
Y2 O11 2.461(6) . ?
Y2 O13 2.252(5) 2_666 ?
Y2 O13 2.205(7) . ?
Y2 O14 2.265(6) 2_666 ?
Y2 N2 2.491(8) . ?
Y3 O1 2.554(7) . ?
Y3 O7 2.348(8) . ?
Y3 O9 2.456(9) . ?
Y3 O10 2.375(10) . ?
Y3 O11 2.370(8) . ?
Y3 O13 2.234(5) . ?
Y3 O14 2.254(6) . ?
Y3 N6 2.520(8) . ?
Y3 C43 3.019(12) . ?
Y3 C57 2.748(16) . ?
O1 C1 1.300(14) . ?
O2 C1 1.204(12) . ?
O3 C15 1.320(11) . ?
O4 C15 1.251(13) . ?
O5 C29 1.282(15) . ?
O6 C29 1.241(14) . ?
O7 C43 1.228(13) . ?
O8 C43 1.279(11) . ?
O9 C57 1.306(16) . ?
O10 C57 1.160(13) . ?
O11 C71 1.304(13) . ?
O12 C71 1.235(15) . ?
O14 H14 0.84(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.499(13) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C16 1.473(12) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C30 1.515(14) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C44 1.463(13) . ?
N5 H5A 0.909(16) . ?
N5 H5B 0.915(16) . ?
N5 C58 1.502(19) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C72 1.475(15) . ?
C1 C2 1.548(16) . ?
C2 C3 1.546(19) . ?
C2 C9 1.546(16) . ?
C3 C4 1.412(18) . ?
C3 C8 1.381(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.42(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.37(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(18) . ?
C9 C14 1.380(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.36(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.346(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.503(16) . ?
C16 C17 1.515(15) . ?
C16 C23 1.593(14) . ?
C17 C18 1.401(14) . ?
C17 C22 1.353(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(14) . ?
C23 C28 1.396(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.538(19) . ?
C30 C31 1.499(16) . ?
C30 C37 1.498(18) . ?
C31 C32 1.396(17) . ?
C31 C36 1.438(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.358(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.347(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(18) . ?
C37 C42 1.36(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.34(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.35(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.585(15) . ?
C44 C45 1.550(15) . ?
C44 C51 1.530(15) . ?
C45 C46 1.386(16) . ?
C45 C50 1.404(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.336(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.358(15) . ?
C51 C56 1.403(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.366(17) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(16) . ?
C56 H56 0.9500 . ?
C57 C58 1.58(2) . ?
C58 C59 1.51(2) . ?
C58 C65 1.55(2) . ?
C59 C60 1.38(3) . ?
C59 C64 1.39(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.34(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.44(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.33(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.35(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.37(2) . ?
C65 C70 1.41(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.40(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.39(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.38(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.313(19) . ?
C70 H70 0.9500 . ?
C71 C72 1.553(17) . ?
C72 C73 1.547(16) . ?
C72 C79 1.525(16) . ?
C73 C74 1.382(15) . ?
C73 C78 1.386(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.406(18) . ?
C75 H75 0.9500 . ?
C75 C76 1.336(17) . ?
C76 H76 0.9500 . ?
C76 C77 1.370(18) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(18) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(17) . ?
C79 C84 1.375(15) . ?
C80 H80 0.9500 . ?
C80 C81 1.364(17) . ?
C81 H81 0.9500 . ?
C81 C82 1.376(18) . ?
C82 H82 0.9500 . ?
C82 C83 1.38(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.397(17) . ?
C84 H84 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
Y2 Y1 Y2 58.43(3) 2_666 . ?
Y2 Y1 Y3 60.50(3) . . ?
Y2 Y1 Y3 60.11(2) 2_666 . ?
O1 Y1 Y2 103.69(18) . 2_666 ?
O1 Y1 Y2 82.7(2) . . ?
O1 Y1 Y3 43.58(18) . . ?
O1 Y1 O3 79.8(3) . . ?
O1 Y1 O5 116.7(2) . 2_666 ?
O1 Y1 O8 142.2(3) . 2_666 ?
O1 Y1 N1 66.2(2) . . ?
O1 Y1 N3 76.2(3) . 2_666 ?
O1 Y1 N4 135.8(3) . 2_666 ?
O3 Y1 Y2 40.47(15) . . ?
O3 Y1 Y2 97.98(16) . 2_666 ?
O3 Y1 Y3 86.01(14) . . ?
O3 Y1 N1 80.7(3) . . ?
O3 Y1 N3 154.7(3) . 2_666 ?
O3 Y1 N4 80.0(2) . 2_666 ?
O5 Y1 Y2 98.5(2) 2_666 . ?
O5 Y1 Y2 40.4(2) 2_666 2_666 ?
O5 Y1 Y3 82.27(15) 2_666 . ?
O5 Y1 O3 136.1(3) 2_666 . ?
O5 Y1 N1 142.9(3) 2_666 . ?
O5 Y1 N3 64.1(3) 2_666 2_666 ?
O5 Y1 N4 105.1(2) 2_666 2_666 ?
O8 Y1 Y2 56.18(15) 2_666 2_666 ?
O8 Y1 Y2 59.58(18) 2_666 . ?
O8 Y1 Y3 107.81(16) 2_666 . ?
O8 Y1 O3 73.0(2) 2_666 . ?
O8 Y1 O5 70.7(3) 2_666 2_666 ?
O8 Y1 N1 131.9(2) 2_666 . ?
O8 Y1 N3 131.9(3) 2_666 2_666 ?
O8 Y1 N4 64.3(2) 2_666 2_666 ?
O13 Y1 Y2 34.33(18) . . ?
O13 Y1 Y2 36.89(14) . 2_666 ?
O13 Y1 Y3 34.16(16) . . ?
O13 Y1 O1 73.3(2) . . ?
O13 Y1 O3 72.5(2) . . ?
O13 Y1 O5 74.2(2) . 2_666 ?
O13 Y1 O8 73.9(2) . 2_666 ?
O13 Y1 N1 134.6(2) . . ?
O13 Y1 N3 107.4(3) . 2_666 ?
O13 Y1 N4 135.0(3) . 2_666 ?
N1 Y1 Y2 118.1(2) . . ?
N1 Y1 Y2 169.93(17) . 2_666 ?
N1 Y1 Y3 109.82(17) . . ?
N1 Y1 N4 72.0(3) . 2_666 ?
N3 Y1 Y2 141.2(2) 2_666 . ?
N3 Y1 Y2 95.3(2) 2_666 2_666 ?
N3 Y1 Y3 82.1(2) 2_666 . ?
N3 Y1 N1 82.5(3) 2_666 . ?
N3 Y1 N4 112.3(3) 2_666 2_666 ?
N4 Y1 Y2 117.77(19) 2_666 2_666 ?
N4 Y1 Y2 105.6(2) 2_666 . ?
N4 Y1 Y3 165.5(2) 2_666 . ?
Y1 Y2 Y1 121.57(3) 2_666 . ?
Y1 Y2 Y3 91.01(3) . 2_666 ?
Y1 Y2 Y3 60.32(3) . . ?
Y1 Y2 Y3 61.26(2) 2_666 2_666 ?
Y1 Y2 Y3 91.10(3) 2_666 . ?
Y2 Y2 Y1 61.55(3) 2_666 2_666 ?
Y2 Y2 Y1 60.02(3) 2_666 . ?
Y2 Y2 Y3 61.92(3) 2_666 2_666 ?
Y2 Y2 Y3 60.56(3) 2_666 . ?
Y3 Y2 Y3 122.48(3) 2_666 . ?
O3 Y2 Y1 41.45(17) . . ?
O3 Y2 Y1 160.09(16) . 2_666 ?
O3 Y2 Y2 100.51(17) . 2_666 ?
O3 Y2 Y3 103.77(14) . 2_666 ?
O3 Y2 Y3 86.54(17) . . ?
O3 Y2 O11 87.1(2) . . ?
O3 Y2 N2 64.6(3) . . ?
O5 Y2 Y1 161.80(18) . . ?
O5 Y2 Y1 41.17(17) . 2_666 ?
O5 Y2 Y2 102.42(18) . 2_666 ?
O5 Y2 Y3 83.70(15) . 2_666 ?
O5 Y2 Y3 108.30(18) . . ?
O5 Y2 O3 156.7(3) . . ?
O5 Y2 O11 93.2(2) . . ?
O5 Y2 N2 92.4(3) . . ?
O11 Y2 Y1 85.62(19) . . ?
O11 Y2 Y1 103.56(15) . 2_666 ?
O11 Y2 Y2 99.17(17) . 2_666 ?
O11 Y2 Y3 39.53(18) . . ?
O11 Y2 Y3 159.36(15) . 2_666 ?
O11 Y2 N2 80.6(2) . . ?
O13 Y2 Y1 33.79(14) . . ?
O13 Y2 Y1 91.92(19) 2_666 . ?
O13 Y2 Y1 94.17(15) . 2_666 ?
O13 Y2 Y1 35.42(16) 2_666 2_666 ?
O13 Y2 Y2 37.45(19) 2_666 2_666 ?
O13 Y2 Y2 38.40(14) . 2_666 ?
O13 Y2 Y3 35.83(14) 2_666 2_666 ?
O13 Y2 Y3 92.36(17) 2_666 . ?
O13 Y2 Y3 34.33(14) . . ?
O13 Y2 Y3 94.44(14) . 2_666 ?
O13 Y2 O3 124.9(2) 2_666 . ?
O13 Y2 O3 73.0(2) . . ?
O13 Y2 O5 129.1(2) . . ?
O13 Y2 O5 73.6(2) 2_666 . ?
O13 Y2 O11 71.7(2) . . ?
O13 Y2 O11 123.8(2) 2_666 . ?
O13 Y2 O13 75.8(3) . 2_666 ?
O13 Y2 O14 70.9(2) 2_666 2_666 ?
O13 Y2 O14 122.2(2) . 2_666 ?
O13 Y2 N2 151.7(3) 2_666 . ?
O13 Y2 N2 129.9(3) . . ?
O14 Y2 Y1 85.03(17) 2_666 2_666 ?
O14 Y2 Y1 101.90(19) 2_666 . ?
O14 Y2 Y2 97.17(17) 2_666 2_666 ?
O14 Y2 Y3 155.94(18) 2_666 . ?
O14 Y2 Y3 36.47(16) 2_666 2_666 ?
O14 Y2 O3 89.1(2) 2_666 . ?
O14 Y2 O5 84.1(3) 2_666 . ?
O14 Y2 O11 163.6(2) 2_666 . ?
O14 Y2 N2 83.4(2) 2_666 . ?
N2 Y2 Y1 133.1(2) . 2_666 ?
N2 Y2 Y1 105.3(2) . . ?
N2 Y2 Y2 165.1(2) . 2_666 ?
N2 Y2 Y3 119.86(19) . 2_666 ?
N2 Y2 Y3 115.6(2) . . ?
Y2 Y3 Y1 58.63(2) 2_666 . ?
O1 Y3 Y1 38.66(16) . . ?
O1 Y3 Y2 97.29(16) . 2_666 ?
O1 Y3 C43 151.8(3) . . ?
O1 Y3 C57 88.2(4) . . ?
O7 Y3 Y1 148.18(19) . . ?
O7 Y3 Y2 94.22(17) . 2_666 ?
O7 Y3 O1 159.4(3) . . ?
O7 Y3 O9 72.2(3) . . ?
O7 Y3 O10 124.8(3) . . ?
O7 Y3 O11 81.6(3) . . ?
O7 Y3 N6 84.4(3) . . ?
O7 Y3 C43 22.3(2) . . ?
O7 Y3 C57 100.6(4) . . ?
O9 Y3 Y1 134.2(3) . . ?
O9 Y3 Y2 121.0(2) . 2_666 ?
O9 Y3 O1 115.2(3) . . ?
O9 Y3 N6 73.9(3) . . ?
O9 Y3 C43 91.5(3) . . ?
O9 Y3 C57 28.4(3) . . ?
O10 Y3 Y1 82.66(18) . . ?
O10 Y3 Y2 108.63(19) . 2_666 ?
O10 Y3 O1 67.0(3) . . ?
O10 Y3 O9 52.8(3) . . ?
O10 Y3 N6 85.0(3) . . ?
O10 Y3 C43 141.2(3) . . ?
O10 Y3 C57 24.8(3) . . ?
O11 Y3 Y1 85.92(15) . . ?
O11 Y3 Y2 97.96(16) . 2_666 ?
O11 Y3 O1 80.0(3) . . ?
O11 Y3 O9 133.7(3) . . ?
O11 Y3 O10 139.4(3) . . ?
O11 Y3 N6 65.9(3) . . ?
O11 Y3 C43 74.6(3) . . ?
O11 Y3 C57 141.0(3) . . ?
O13 Y3 Y1 33.12(18) . . ?
O13 Y3 Y2 36.17(13) . 2_666 ?
O13 Y3 O1 67.7(2) . . ?
O13 Y3 O7 115.1(3) . . ?
O13 Y3 O9 153.0(3) . . ?
O13 Y3 O10 112.4(3) . . ?
O13 Y3 O11 73.0(2) . . ?
O13 Y3 O14 71.5(2) . . ?
O13 Y3 N6 131.1(2) . . ?
O13 Y3 C43 92.8(3) . . ?
O13 Y3 C57 135.6(3) . . ?
O14 Y3 Y1 82.88(15) . . ?
O14 Y3 Y2 36.67(17) . 2_666 ?
O14 Y3 O1 116.0(2) . . ?
O14 Y3 O7 83.1(2) . . ?
O14 Y3 O9 84.4(3) . . ?
O14 Y3 O10 86.8(3) . . ?
O14 Y3 O11 130.2(3) . . ?
O14 Y3 N6 157.4(3) . . ?
O14 Y3 C43 73.6(3) . . ?
O14 Y3 C57 88.4(3) . . ?
N6 Y3 Y1 116.7(2) . . ?
N6 Y3 Y2 163.9(2) . 2_666 ?
N6 Y3 O1 79.8(3) . . ?
N6 Y3 C43 100.5(3) . . ?
N6 Y3 C57 75.4(3) . . ?
C43 Y3 Y1 125.9(2) . . ?
C43 Y3 Y2 74.57(19) . 2_666 ?
C57 Y3 Y1 107.4(3) . . ?
C57 Y3 Y2 120.5(2) . 2_666 ?
C57 Y3 C43 119.5(4) . . ?
Y1 O1 Y3 97.8(3) . . ?
C1 O1 Y1 127.9(7) . . ?
C1 O1 Y3 134.1(6) . . ?
Y2 O3 Y1 98.1(2) . . ?
C15 O3 Y1 137.0(7) . . ?
C15 O3 Y2 124.3(8) . . ?
Y2 O5 Y1 98.5(3) . 2_666 ?
C29 O5 Y1 127.0(8) . 2_666 ?
C29 O5 Y2 123.2(7) . . ?
C43 O7 Y3 111.3(6) . . ?
C43 O8 Y1 130.7(7) . 2_666 ?
C57 O9 Y3 88.4(8) . . ?
C57 O10 Y3 95.9(10) . . ?
Y3 O11 Y2 99.1(2) . . ?
C71 O11 Y2 134.5(8) . . ?
C71 O11 Y3 126.1(7) . . ?
Y1 O13 Y2 111.9(2) . . ?
Y1 O13 Y2 107.7(3) . 2_666 ?
Y1 O13 Y3 112.7(3) . . ?
Y2 O13 Y2 104.2(3) . 2_666 ?
Y2 O13 Y3 111.9(3) . . ?
Y3 O13 Y2 108.0(2) . 2_666 ?
Y2 O14 H14 126.2(12) 2_666 . ?
Y3 O14 Y2 106.9(3) . 2_666 ?
Y3 O14 H14 126.9(13) . . ?
Y1 N1 H1A 108.2 . . ?
Y1 N1 H1B 108.2 . . ?
H1A N1 H1B 107.4 . . ?
C2 N1 Y1 116.2(6) . . ?
C2 N1 H1A 108.2 . . ?
C2 N1 H1B 108.2 . . ?
Y2 N2 H2A 108.1 . . ?
Y2 N2 H2B 108.1 . . ?
H2A N2 H2B 107.3 . . ?
C16 N2 Y2 116.8(6) . . ?
C16 N2 H2A 108.1 . . ?
C16 N2 H2B 108.1 . . ?
Y1 N3 H3A 107.0 2_666 . ?
Y1 N3 H3B 107.0 2_666 . ?
H3A N3 H3B 106.7 . . ?
C30 N3 Y1 121.4(8) . 2_666 ?
C30 N3 H3A 107.0 . . ?
C30 N3 H3B 107.0 . . ?
Y1 N4 H4A 107.3 2_666 . ?
Y1 N4 H4B 107.3 2_666 . ?
H4A N4 H4B 106.9 . . ?
C44 N4 Y1 120.0(5) . 2_666 ?
C44 N4 H4A 107.3 . . ?
C44 N4 H4B 107.3 . . ?
H5A N5 H5B 107(4) . . ?
C58 N5 H5A 126(3) . . ?
C58 N5 H5B 126(3) . . ?
Y3 N6 H6A 107.8 . . ?
Y3 N6 H6B 107.8 . . ?
H6A N6 H6B 107.1 . . ?
C72 N6 Y3 118.1(7) . . ?
C72 N6 H6A 107.8 . . ?
C72 N6 H6B 107.8 . . ?
O1 C1 C2 116.3(9) . . ?
O2 C1 O1 124.0(10) . . ?
O2 C1 C2 119.6(11) . . ?
N1 C2 C1 107.6(10) . . ?
N1 C2 C3 108.5(9) . . ?
N1 C2 C9 111.4(9) . . ?
C3 C2 C1 109.4(10) . . ?
C9 C2 C1 109.8(9) . . ?
C9 C2 C3 110.1(11) . . ?
C4 C3 C2 119.5(12) . . ?
C8 C3 C2 123.4(13) . . ?
C8 C3 C4 116.9(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(15) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.1(18) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 121.7 . . ?
C5 C6 C7 116.5(18) . . ?
C7 C6 H6 121.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(17) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 118.0 . . ?
C7 C8 C3 124.0(16) . . ?
C7 C8 H8 118.0 . . ?
C10 C9 C2 124.1(14) . . ?
C10 C9 C14 118.8(13) . . ?
C14 C9 C2 116.9(12) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(16) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(16) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(14) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(17) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14A 119.2 . . ?
C13 C14 C9 121.6(15) . . ?
C13 C14 H14A 119.2 . . ?
O3 C15 C16 117.0(9) . . ?
O4 C15 O3 118.9(11) . . ?
O4 C15 C16 123.9(9) . . ?
N2 C16 C15 109.0(9) . . ?
N2 C16 C17 107.4(9) . . ?
N2 C16 C23 113.4(8) . . ?
C15 C16 C17 113.7(8) . . ?
C15 C16 C23 106.9(9) . . ?
C17 C16 C23 106.6(8) . . ?
C18 C17 C16 122.1(11) . . ?
C22 C17 C16 119.9(10) . . ?
C22 C17 C18 117.9(11) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(12) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(12) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(14) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.2(14) . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 122.5(12) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C16 122.2(9) . . ?
C24 C23 C28 119.3(10) . . ?
C28 C23 C16 118.4(9) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(10) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(11) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(10) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(11) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 120.3 . . ?
C27 C28 C23 119.5(10) . . ?
C27 C28 H28 120.3 . . ?
O5 C29 C30 118.5(11) . . ?
O6 C29 O5 123.4(13) . . ?
O6 C29 C30 118.1(14) . . ?
N3 C30 C29 103.5(11) . . ?
C31 C30 N3 110.5(9) . . ?
C31 C30 C29 106.1(10) . . ?
C37 C30 N3 108.9(9) . . ?
C37 C30 C29 115.1(11) . . ?
C37 C30 C31 112.2(12) . . ?
C32 C31 C30 119.2(11) . . ?
C32 C31 C36 116.5(11) . . ?
C36 C31 C30 124.2(11) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(13) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(13) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(12) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(13) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(12) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C30 122.8(15) . . ?
C42 C37 C30 118.9(14) . . ?
C42 C37 C38 118.3(16) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.1(18) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 119(2) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 122(2) . . ?
C41 C42 H42 119.1 . . ?
O7 C43 Y3 46.4(5) . . ?
O7 C43 O8 123.9(10) . . ?
O7 C43 C44 121.6(8) . . ?
O8 C43 Y3 78.0(6) . . ?
O8 C43 C44 114.3(11) . . ?
C44 C43 Y3 167.4(8) . . ?
N4 C44 C43 106.7(7) . . ?
N4 C44 C45 113.6(8) . . ?
N4 C44 C51 108.8(10) . . ?
C45 C44 C43 109.7(10) . . ?
C51 C44 C43 108.0(8) . . ?
C51 C44 C45 109.8(7) . . ?
C46 C45 C44 123.5(9) . . ?
C46 C45 C50 116.9(10) . . ?
C50 C45 C44 119.6(10) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 C45 123.2(11) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(12) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 120.8 . . ?
C49 C48 C47 118.3(11) . . ?
C49 C48 H48 120.8 . . ?
C48 C49 H49 117.9 . . ?
C48 C49 C50 124.2(11) . . ?
C50 C49 H49 117.9 . . ?
C45 C50 H50 120.7 . . ?
C49 C50 C45 118.7(11) . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C44 121.1(10) . . ?
C52 C51 C56 117.6(11) . . ?
C56 C51 C44 121.2(9) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.7(12) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(12) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(13) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.3(12) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.8(11) . . ?
C55 C56 H56 119.6 . . ?
O9 C57 Y3 63.3(8) . . ?
O9 C57 C58 115.1(10) . . ?
O10 C57 Y3 59.3(8) . . ?
O10 C57 O9 121.2(15) . . ?
O10 C57 C58 123.5(14) . . ?
C58 C57 Y3 163.5(9) . . ?
N5 C58 C57 106.3(11) . . ?
N5 C58 C59 109.8(15) . . ?
N5 C58 C65 111.3(14) . . ?
C59 C58 C57 114.7(15) . . ?
C59 C58 C65 108.6(12) . . ?
C65 C58 C57 106.2(12) . . ?
C60 C59 C58 115(2) . . ?
C60 C59 C64 117.9(18) . . ?
C64 C59 C58 126.7(19) . . ?
C59 C60 H60 118.2 . . ?
C61 C60 C59 124(3) . . ?
C61 C60 H60 118.2 . . ?
C60 C61 H61 122.1 . . ?
C60 C61 C62 116(3) . . ?
C62 C61 H61 122.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120(3) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 118.7 . . ?
C62 C63 C64 123(3) . . ?
C64 C63 H63 118.7 . . ?
C59 C64 H64 120.4 . . ?
C63 C64 C59 119(2) . . ?
C63 C64 H64 120.4 . . ?
C66 C65 C58 121.2(16) . . ?
C66 C65 C70 116.8(17) . . ?
C70 C65 C58 121.8(15) . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.4(19) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119(2) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 121.4 . . ?
C69 C68 C67 117.1(19) . . ?
C69 C68 H68 121.4 . . ?
C68 C69 H69 118.3 . . ?
C70 C69 C68 123.5(19) . . ?
C70 C69 H69 118.3 . . ?
C65 C70 H70 119.4 . . ?
C69 C70 C65 121.3(17) . . ?
C69 C70 H70 119.4 . . ?
O11 C71 C72 117.8(12) . . ?
O12 C71 O11 124.8(11) . . ?
O12 C71 C72 117.4(10) . . ?
N6 C72 C71 108.6(9) . . ?
N6 C72 C73 107.0(11) . . ?
N6 C72 C79 112.5(9) . . ?
C73 C72 C71 111.8(9) . . ?
C79 C72 C71 108.4(11) . . ?
C79 C72 C73 108.5(9) . . ?
C74 C73 C72 123.6(10) . . ?
C74 C73 C78 116.4(11) . . ?
C78 C73 C72 119.5(10) . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.0(11) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.1(12) . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.4(13) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 120.9 . . ?
C76 C77 C78 118.1(13) . . ?
C78 C77 H77 120.9 . . ?
C73 C78 C77 122.9(12) . . ?
C73 C78 H78 118.6 . . ?
C77 C78 H78 118.6 . . ?
C80 C79 C72 119.2(11) . . ?
C84 C79 C72 123.2(12) . . ?
C84 C79 C80 117.5(11) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 122.1(13) . . ?
C81 C80 H80 119.0 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(15) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 H82 121.4 . . ?
C81 C82 C83 117.3(13) . . ?
C83 C82 H82 121.4 . . ?
C82 C83 H83 119.3 . . ?
C82 C83 C84 121.3(13) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 C83 120.4(14) . . ?
C79 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?

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 O2 177.7(9) . . . . ?
Y1 O1 C1 C2 -6.8(16) . . . . ?
Y1 O3 C15 O4 6.0(14) . . . . ?
Y1 O3 C15 C16 -179.6(6) . . . . ?
Y1 O5 C29 O6 -177.2(7) 2_666 . . . ?
Y1 O5 C29 C30 6.0(14) 2_666 . . . ?
Y1 O8 C43 Y3 167.8(7) 2_666 . . . ?
Y1 O8 C43 O7 175.2(8) 2_666 . . . ?
Y1 O8 C43 C44 -9.3(13) 2_666 . . . ?
Y1 N1 C2 C1 -26.5(12) . . . . ?
Y1 N1 C2 C3 91.8(9) . . . . ?
Y1 N1 C2 C9 -146.9(8) . . . . ?
Y1 N3 C30 C29 26.6(11) 2_666 . . . ?
Y1 N3 C30 C31 -86.7(12) 2_666 . . . ?
Y1 N3 C30 C37 149.5(9) 2_666 . . . ?
Y1 N4 C44 C43 -21.8(10) 2_666 . . . ?
Y1 N4 C44 C45 -142.8(7) 2_666 . . . ?
Y1 N4 C44 C51 94.5(8) 2_666 . . . ?
Y2 O3 C15 O4 -162.5(7) . . . . ?
Y2 O3 C15 C16 11.9(11) . . . . ?
Y2 O5 C29 O6 -41.8(15) . . . . ?
Y2 O5 C29 C30 141.4(8) . . . . ?
Y2 O11 C71 O12 7.0(19) . . . . ?
Y2 O11 C71 C72 -174.3(7) . . . . ?
Y2 N2 C16 C15 -28.9(10) . . . . ?
Y2 N2 C16 C17 94.7(9) . . . . ?
Y2 N2 C16 C23 -147.8(8) . . . . ?
Y3 O1 C1 O2 -10(2) . . . . ?
Y3 O1 C1 C2 165.8(8) . . . . ?
Y3 O7 C43 O8 -10.0(13) . . . . ?
Y3 O7 C43 C44 174.9(7) . . . . ?
Y3 O9 C57 O10 -13.3(12) . . . . ?
Y3 O9 C57 C58 161.7(10) . . . . ?
Y3 O10 C57 O9 13.9(13) . . . . ?
Y3 O10 C57 C58 -160.8(11) . . . . ?
Y3 O11 C71 O12 179.3(9) . . . . ?
Y3 O11 C71 C72 -2.0(14) . . . . ?
Y3 N6 C72 C71 -20.5(11) . . . . ?
Y3 N6 C72 C73 -141.4(7) . . . . ?
Y3 N6 C72 C79 99.5(9) . . . . ?
Y3 C43 C44 N4 -148(3) . . . . ?
Y3 C43 C44 C45 -24(3) . . . . ?
Y3 C43 C44 C51 95(3) . . . . ?
Y3 C57 C58 N5 -111(3) . . . . ?
Y3 C57 C58 C59 127(3) . . . . ?
Y3 C57 C58 C65 8(4) . . . . ?
O1 C1 C2 N1 21.7(15) . . . . ?
O1 C1 C2 C3 -95.9(13) . . . . ?
O1 C1 C2 C9 143.1(12) . . . . ?
O2 C1 C2 N1 -162.6(11) . . . . ?
O2 C1 C2 C3 79.8(14) . . . . ?
O2 C1 C2 C9 -41.1(16) . . . . ?
O3 C15 C16 N2 12.1(12) . . . . ?
O3 C15 C16 C17 -107.7(10) . . . . ?
O3 C15 C16 C23 134.9(9) . . . . ?
O4 C15 C16 N2 -173.8(9) . . . . ?
O4 C15 C16 C17 66.4(13) . . . . ?
O4 C15 C16 C23 -51.0(12) . . . . ?
O5 C29 C30 N3 -20.0(13) . . . . ?
O5 C29 C30 C31 96.4(12) . . . . ?
O5 C29 C30 C37 -138.8(11) . . . . ?
O6 C29 C30 N3 163.0(9) . . . . ?
O6 C29 C30 C31 -80.6(13) . . . . ?
O6 C29 C30 C37 44.2(15) . . . . ?
O7 C43 C44 N4 -165.2(10) . . . . ?
O7 C43 C44 C45 -41.7(13) . . . . ?
O7 C43 C44 C51 77.9(13) . . . . ?
O8 C43 C44 N4 19.2(12) . . . . ?
O8 C43 C44 C45 142.7(9) . . . . ?
O8 C43 C44 C51 -97.7(10) . . . . ?
O9 C57 C58 N5 168.5(13) . . . . ?
O9 C57 C58 C59 47.0(17) . . . . ?
O9 C57 C58 C65 -72.9(14) . . . . ?
O10 C57 C58 N5 -16.5(19) . . . . ?
O10 C57 C58 C59 -138.1(14) . . . . ?
O10 C57 C58 C65 102.0(15) . . . . ?
O11 C71 C72 N6 14.9(14) . . . . ?
O11 C71 C72 C73 132.8(11) . . . . ?
O11 C71 C72 C79 -107.6(12) . . . . ?
O12 C71 C72 N6 -166.3(11) . . . . ?
O12 C71 C72 C73 -48.4(16) . . . . ?
O12 C71 C72 C79 71.1(13) . . . . ?
N1 C2 C3 C4 -152.9(11) . . . . ?
N1 C2 C3 C8 32.2(15) . . . . ?
N1 C2 C9 C10 -111.2(14) . . . . ?
N1 C2 C9 C14 64.9(13) . . . . ?
N2 C16 C17 C18 -114.4(10) . . . . ?
N2 C16 C17 C22 62.3(12) . . . . ?
N2 C16 C23 C24 5.4(17) . . . . ?
N2 C16 C23 C28 -172.1(11) . . . . ?
N3 C30 C31 C32 -174.3(13) . . . . ?
N3 C30 C31 C36 6.9(19) . . . . ?
N3 C30 C37 C38 -100.1(13) . . . . ?
N3 C30 C37 C42 79.4(17) . . . . ?
N4 C44 C45 C46 173.3(10) . . . . ?
N4 C44 C45 C50 -9.8(14) . . . . ?
N4 C44 C51 C52 90.3(12) . . . . ?
N4 C44 C51 C56 -86.4(12) . . . . ?
N5 C58 C59 C60 65.5(19) . . . . ?
N5 C58 C59 C64 -118(2) . . . . ?
N5 C58 C65 C66 8(2) . . . . ?
N5 C58 C65 C70 -176.1(13) . . . . ?
N6 C72 C73 C74 94.0(16) . . . . ?
N6 C72 C73 C78 -78.2(14) . . . . ?
N6 C72 C79 C80 170.0(11) . . . . ?
N6 C72 C79 C84 -11.6(16) . . . . ?
C1 C2 C3 C4 -35.8(15) . . . . ?
C1 C2 C3 C8 149.4(12) . . . . ?
C1 C2 C9 C10 129.7(13) . . . . ?
C1 C2 C9 C14 -54.3(14) . . . . ?
C2 C3 C4 C5 -176.6(14) . . . . ?
C2 C3 C8 C7 178.0(13) . . . . ?
C2 C9 C10 C11 179.2(11) . . . . ?
C2 C9 C14 C13 -177.8(10) . . . . ?
C3 C2 C9 C10 9.2(15) . . . . ?
C3 C2 C9 C14 -174.7(10) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C4 C3 C8 C7 3(2) . . . . ?
C4 C5 C6 C7 4(3) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C3 -1(2) . . . . ?
C8 C3 C4 C5 -1(2) . . . . ?
C9 C2 C3 C4 85.0(13) . . . . ?
C9 C2 C3 C8 -89.9(14) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C9 C14 C13 -1.5(19) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C11 C12 C13 C14 6(2) . . . . ?
C12 C13 C14 C9 -3(2) . . . . ?
C14 C9 C10 C11 3.2(18) . . . . ?
C15 C16 C17 C18 6.3(13) . . . . ?
C15 C16 C17 C22 -177.1(9) . . . . ?
C15 C16 C23 C24 -114.6(13) . . . . ?
C15 C16 C23 C28 67.9(13) . . . . ?
C16 C17 C18 C19 176.5(9) . . . . ?
C16 C17 C22 C21 -177.9(11) . . . . ?
C16 C23 C24 C25 -177.5(13) . . . . ?
C16 C23 C28 C27 177.5(12) . . . . ?
C17 C16 C23 C24 123.4(13) . . . . ?
C17 C16 C23 C28 -54.1(14) . . . . ?
C17 C18 C19 C20 -0.4(16) . . . . ?
C18 C17 C22 C21 -1.1(17) . . . . ?
C18 C19 C20 C21 2.4(19) . . . . ?
C19 C20 C21 C22 -4(2) . . . . ?
C20 C21 C22 C17 2.9(19) . . . . ?
C22 C17 C18 C19 -0.2(15) . . . . ?
C23 C16 C17 C18 123.8(10) . . . . ?
C23 C16 C17 C22 -59.6(13) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C24 C23 C28 C27 0(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C28 C23 C24 C25 0(2) . . . . ?
C29 C30 C31 C32 74.1(16) . . . . ?
C29 C30 C31 C36 -104.8(15) . . . . ?
C29 C30 C37 C38 15.6(17) . . . . ?
C29 C30 C37 C42 -164.9(15) . . . . ?
C30 C31 C32 C33 178.2(14) . . . . ?
C30 C31 C36 C35 -179.2(13) . . . . ?
C30 C37 C38 C39 -179.8(13) . . . . ?
C30 C37 C42 C41 -177.6(18) . . . . ?
C31 C30 C37 C38 137.1(13) . . . . ?
C31 C30 C37 C42 -43.3(18) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C31 C36 C35 2(2) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C31 0(2) . . . . ?
C36 C31 C32 C33 -3(2) . . . . ?
C37 C30 C31 C32 -52.5(17) . . . . ?
C37 C30 C31 C36 128.7(14) . . . . ?
C37 C38 C39 C40 2(3) . . . . ?
C38 C37 C42 C41 2(3) . . . . ?
C38 C39 C40 C41 -8(4) . . . . ?
C39 C40 C41 C42 10(4) . . . . ?
C40 C41 C42 C37 -8(4) . . . . ?
C42 C37 C38 C39 1(2) . . . . ?
C43 C44 C45 C46 54.0(13) . . . . ?
C43 C44 C45 C50 -129.2(10) . . . . ?
C43 C44 C51 C52 -154.1(11) . . . . ?
C43 C44 C51 C56 29.1(14) . . . . ?
C44 C45 C46 C47 177.3(11) . . . . ?
C44 C45 C50 C49 -176.9(11) . . . . ?
C44 C51 C52 C53 -174.5(12) . . . . ?
C44 C51 C56 C55 175.4(11) . . . . ?
C45 C44 C51 C52 -34.6(15) . . . . ?
C45 C44 C51 C56 148.7(11) . . . . ?
C45 C46 C47 C48 -0.7(19) . . . . ?
C46 C45 C50 C49 0.2(17) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C48 C49 C50 C45 0(2) . . . . ?
C50 C45 C46 C47 0.4(17) . . . . ?
C51 C44 C45 C46 -64.6(14) . . . . ?
C51 C44 C45 C50 112.3(11) . . . . ?
C51 C52 C53 C54 -2(2) . . . . ?
C52 C51 C56 C55 -1.4(18) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C51 0(2) . . . . ?
C56 C51 C52 C53 2.4(19) . . . . ?
C57 C58 C59 C60 -174.9(14) . . . . ?
C57 C58 C59 C64 2(3) . . . . ?
C57 C58 C65 C66 -106.8(17) . . . . ?
C57 C58 C65 C70 68.7(16) . . . . ?
C58 C59 C60 C61 -175.5(19) . . . . ?
C58 C59 C64 C63 -179.8(19) . . . . ?
C58 C65 C66 C67 -175.5(16) . . . . ?
C58 C65 C70 C69 179.7(14) . . . . ?
C59 C58 C65 C66 129.4(18) . . . . ?
C59 C58 C65 C70 -55(2) . . . . ?
C59 C60 C61 C62 -4(4) . . . . ?
C60 C59 C64 C63 -3(3) . . . . ?
C60 C61 C62 C63 -4(5) . . . . ?
C61 C62 C63 C64 8(5) . . . . ?
C62 C63 C64 C59 -4(4) . . . . ?
C64 C59 C60 C61 7(3) . . . . ?
C65 C58 C59 C60 -56(2) . . . . ?
C65 C58 C59 C64 120(2) . . . . ?
C65 C66 C67 C68 -8(3) . . . . ?
C66 C65 C70 C69 -5(2) . . . . ?
C66 C67 C68 C69 3(3) . . . . ?
C67 C68 C69 C70 1(3) . . . . ?
C68 C69 C70 C65 0(2) . . . . ?
C70 C65 C66 C67 9(3) . . . . ?
C71 C72 C73 C74 -25(2) . . . . ?
C71 C72 C73 C78 163.0(13) . . . . ?
C71 C72 C79 C80 -69.8(14) . . . . ?
C71 C72 C79 C84 108.5(13) . . . . ?
C72 C73 C74 C75 -176.0(15) . . . . ?
C72 C73 C78 C77 175.2(15) . . . . ?
C72 C79 C80 C81 -179.6(12) . . . . ?
C72 C79 C84 C83 -177.3(12) . . . . ?
C73 C72 C79 C80 51.8(16) . . . . ?
C73 C72 C79 C84 -129.9(12) . . . . ?
C73 C74 C75 C76 1(3) . . . . ?
C74 C73 C78 C77 3(2) . . . . ?
C74 C75 C76 C77 4(3) . . . . ?
C75 C76 C77 C78 -5(3) . . . . ?
C76 C77 C78 C73 2(3) . . . . ?
C78 C73 C74 C75 -4(2) . . . . ?
C79 C72 C73 C74 -144.4(14) . . . . ?
C79 C72 C73 C78 43.5(17) . . . . ?
C79 C80 C81 C82 -4(2) . . . . ?
C80 C79 C84 C83 1.1(18) . . . . ?
C80 C81 C82 C83 3(2) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C83 C84 C79 -2(2) . . . . ?
C84 C79 C80 C81 2(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 275 electrons were 
found in a volume of 1199Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[C2H3N] per Unit Cell 
which account for 264 electrons 
per unit cell.
;
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 -0.723 1199.4 274.9 '12 MeCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 6.321
_oxdiff_exptl_absorpt_empirical_full_min 0.078
