# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2226681'
loop_
_audit_author_name
_audit_author_address
'Wen-Bin Sun'
;Heilongjiang University
China
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'3(C84 H62 N8 O22 Y4), 6(C5 H12 O), 6(C6 H16 N), 0.667(C6 H9 N3), 6(O)'
_chemical_formula_sum            'C322 H360 N32 O78 Y12'
_chemical_formula_weight         6993.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         YCHNO
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   41.2845(9)
_cell_length_b                   41.2845(9)
_cell_length_c                   16.3767(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24173.1(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      68.3920
_cell_measurement_theta_min      3.6390
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10824
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.968
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -52.00   1.00    1.20    --  -91.75 125.00   0.00   29
  2  ω    -47.00 -19.00   1.00    1.20    --  -91.75 125.00   0.00   28
  3  ω    -63.00 -29.00   1.00    1.20    --  -91.75  57.00   0.00   34
  4  ω    -51.00 -26.00   1.00    1.20    --  -91.75  45.00 -14.00   25
  5  ω   -162.00 -83.00   1.00    1.20    --  -91.75 -45.00-164.00   79
  6  ω   -121.00 -74.00   1.00    0.50    --  -48.42-125.00 -90.00   47
  7  ω     34.00  64.00   1.00    1.20    --  106.65 -57.00-180.00   30
  8  ω     36.00  66.00   1.00    1.20    --  106.65 -57.00   0.00   30
  9  ω     36.00  62.00   1.00    1.20    --  106.65 -57.00  30.00   26
 10  ω     37.00  98.00   1.00    1.20    --  106.65-112.00 118.00   61
 11  ω     27.00  87.00   1.00    0.50    --   48.42-112.00 118.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121870000
_diffrn_orient_matrix_UB_12      0.0003187000
_diffrn_orient_matrix_UB_13      -0.0890456000
_diffrn_orient_matrix_UB_21      0.0169162000
_diffrn_orient_matrix_UB_22      -0.0244729000
_diffrn_orient_matrix_UB_23      0.0245990000
_diffrn_orient_matrix_UB_31      -0.0376919000
_diffrn_orient_matrix_UB_32      -0.0354641000
_diffrn_orient_matrix_UB_33      -0.0177226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7405
_reflns_number_total             9596
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.027
_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)+(0.1308P)²+23.4656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C53-C55
 1.456 with sigma of 0.01
 C51A-C49A
 2.52 with sigma of 0.01
 C51A-C13A
 2.52 with sigma of 0.01
 C49A-O14A
 2.5 with sigma of 0.01
 C13A-C49A
 2.52 with sigma of 0.01
 O14A-C13A
 2.5 with sigma of 0.01
 C13A-C3A
 1.55 with sigma of 0.01
 C51A-O14A
 2.5 with sigma of 0.01
 C13-C3 = C49-C3 = C51-C3
 1.55 with sigma of 0.01
 C51-O14
 2.52 with sigma of 0.01
 C3A-C51A
 1.55 with sigma of 0.01
 C3A-C49A
 1.55 with sigma of 0.01
 C25-C3
 2.52 with sigma of 0.01
 O14-C25
 1.45 with sigma of 0.01
 C45-C11
 1.51 with sigma of 0.02
 C55-N5
 2.593 with sigma of 0.02
 C53-N5
 1.137 with sigma of 0.01
 N2-C21
 1.55 with sigma of 0.02
 N2-C45
 1.54 with sigma of 0.02
 N5-C53
 1.14 with sigma of 0.02
 N2-C43
 1.5 with sigma of 0.02
 C21-C47
 1.56 with sigma of 0.02
 C43-C23
 1.49 with sigma of 0.02
 O14-C3
 1.45 with sigma of 0.01
 O14-C13
 2.52 with sigma of 0.01
 O14-C49
 2.52 with sigma of 0.01
 O14A-C25A
 1.45 with sigma of 0.01
 C3A-C25A
 2.5 with sigma of 0.01
 C3A-O14A
 1.45 with sigma of 0.01
 H51A-C54
 2.1 with sigma of 0.02
 N2-C11
 2.58 with sigma of 0.04
 N5-C55
 2.59 with sigma of 0.04
 N2-C47
 2.62 with sigma of 0.04
 N2-C23
 2.52 with sigma of 0.04
 C51-C13 \\sim C51A-C13A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-C13 \\sim C49A-C13A
 with sigma of 0.04
 C3-C51 \\sim C3A-C51A
 with sigma of 0.02
 O14-C13 \\sim O14A-C13A
 with sigma of 0.04
 O14-C51 \\sim O14A-C51A
 with sigma of 0.04
 C3-C13 \\sim C3A-C13A
 with sigma of 0.02
 C49-C3 \\sim C49A-C3A
 with sigma of 0.02
 C21-C47 \\sim C45-C11 \\sim C43-C23
 with sigma of 0.02
 C49-O14 \\sim C49A-O14A
 with sigma of 0.04
 N2-C47 \\sim N2-C11 \\sim N2-C23
 with sigma of 0.04
 C21-C45 \\sim C43-C21
 with sigma of 0.04
 N2-C21 \\sim N2-C43 \\sim N2-C45
 with sigma of 0.02
 C3-C25 \\sim C3A-C25A
 with sigma of 0.04
 C3-O14 \\sim C3A-O14A
 with sigma of 0.02
 O14-C25 \\sim O14A-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O14A \\sim C3A \\sim C13A \\sim C25A \\sim C49A \\sim C51A \\sim O14 \\sim C3
\\sim C13 \\sim C25 \\sim C49 \\sim C51: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
O14 \\sim C3 \\sim C13 \\sim C25 \\sim C49 \\sim C51: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.004 within 2A
N2 \\sim C11 \\sim C21 \\sim C23 \\sim C43 \\sim C45 \\sim C47: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N5 \\sim C53 \\sim C55: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
O13 \\sim O12: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
4. Rigid body (RIGU) restrains
 N2, C11, C21, C23, C43, C45, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C53, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O13)=1-FVAR(1)
 Sof(O12)=FVAR(1)
 Sof(O14A)=Sof(C3A)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(2)
 Sof(O14)=Sof(C3)=Sof(C13)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C25)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C49)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C51)=Sof(H51D)=
 Sof(H51E)=Sof(H51F)=FVAR(2)
 Fixed Sof: H55A(0.33333) H55B(0.33333) H55C(0.33333)
6.a Riding coordinates:
 C13A(H13A,H13B,H13C), C49A(H49A,H49B,H49C), C51A(H51A,H51B,H51C), C11(H11A,
 H11B,H11C), C55(H55A,H55B,H55C), C51(H51D,H51E,H51F)
6.b Rotating group:
 O10(H10A,H10B)
6.c Ternary CH refined with riding coordinates:
 N2(H2A)
6.d Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C43(H43A,H43B), C45(H45A,H45B)
6.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5A), C8(H8), C9(H9A), C15(H15), C17(H17), C19(H19), C24(H24),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C37(H37),
  C38(H38), C39(H39), C40(H40), C42(H42), C44(H44), C50(H50), C52(H52), C54(H54)
6.f Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C25A(H25A,H25B,H25C), C23(H23A,H23B,H23C), C47(H47A,H47B,
 H47C), C13(H13D,H13E,H13F), C25(H25D,H25E,H25F), C49(H49D,H49E,H49F)
6.g Idealised tetrahedral OH refined as rotating group:
 O5(H5), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.19194(2) 0.31378(2) 0.39458(3) 0.05885(16) Uani 1 1 d . . . . .
Y2 Y 0.16292(2) 0.25451(2) 0.58697(3) 0.05835(16) Uani 1 1 d . . . . .
O2 O 0.23242(9) 0.30083(9) 0.3288(2) 0.0651(8) Uani 1 1 d . . . . .
O3 O 0.21522(10) 0.30325(10) 0.6354(2) 0.0671(8) Uani 1 1 d . . . . .
O4 O 0.15716(9) 0.30024(9) 0.5200(2) 0.0598(8) Uani 1 1 d . . . . .
O5 O 0.11531(14) 0.17678(12) 0.3532(3) 0.0936(12) Uani 1 1 d . . . . .
H5 H 0.128737 0.199665 0.363634 0.140 Uiso 1 1 calc R U . . .
O6 O 0.19767(9) 0.26695(9) 0.4674(2) 0.0604(8) Uani 1 1 d . . . . .
O7 O 0.11845(10) 0.21572(9) 0.4940(2) 0.0693(9) Uani 1 1 d . . . . .
O8 O 0.23750(10) 0.38075(10) 0.3702(3) 0.0739(9) Uani 1 1 d . . . . .
O9 O 0.26188(12) 0.37731(11) 0.6469(3) 0.0850(11) Uani 1 1 d . . . . .
H9 H 0.247487 0.364548 0.608897 0.128 Uiso 1 1 calc R U . . .
O10 O 0.13642(10) 0.25727(10) 0.3630(2) 0.0677(8) Uani 1 1 d . . . . .
H10A H 0.127872 0.243080 0.407096 0.102 Uiso 1 1 d R U . . .
H10B H 0.118302 0.261920 0.350009 0.102 Uiso 1 1 d R U . . .
O11 O 0.23592(10) 0.35792(10) 0.4910(2) 0.0711(9) Uani 1 1 d . . . . .
O1 O 0.15819(9) 0.34424(9) 0.4011(2) 0.0618(8) Uani 1 1 d . . . . .
N1 N 0.18283(12) 0.23424(12) 0.7128(3) 0.0671(10) Uani 1 1 d . . . . .
N3 N 0.17544(11) 0.20153(11) 0.5728(3) 0.0634(10) Uani 1 1 d . . . . .
N4 N 0.10431(12) 0.20677(13) 0.6629(3) 0.0666(10) Uani 1 1 d . . . . .
N6 N 0.13622(12) 0.27949(13) 0.6886(3) 0.0672(10) Uani 1 1 d . . . . .
C1 C 0.15368(14) 0.32929(14) 0.5415(3) 0.0625(12) Uani 1 1 d . . . . .
C2 C 0.0532(2) 0.1003(2) 0.4813(5) 0.100(2) Uani 1 1 d . . . . .
H2 H 0.038088 0.073870 0.477229 0.120 Uiso 1 1 calc R U . . .
C4 C 0.15537(14) 0.35383(14) 0.4779(3) 0.0623(11) Uani 1 1 d . . . . .
C5 C 0.1525(2) 0.39537(18) 0.5774(4) 0.0887(18) Uani 1 1 d . . . . .
H5A H 0.153594 0.418337 0.590185 0.106 Uiso 1 1 calc R U . . .
C6 C 0.24547(15) 0.38588(16) 0.4466(4) 0.0726(14) Uani 1 1 d . . . . .
C7 C 0.20470(15) 0.21297(14) 0.4376(3) 0.0685(13) Uani 1 1 d . . . . .
C8 C 0.13740(17) 0.31116(17) 0.6874(3) 0.0757(14) Uani 1 1 d . . . . .
H8 H 0.130716 0.318341 0.736917 0.091 Uiso 1 1 calc R U . . .
C9 C 0.2179(2) 0.19649(17) 0.3820(4) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.215302 0.172849 0.394580 0.111 Uiso 1 1 calc R U . . .
C10 C 0.14751(16) 0.33703(15) 0.6211(3) 0.0709(13) Uani 1 1 d . . . . .
C12 C 0.16692(14) 0.19496(15) 0.7172(3) 0.0668(12) Uani 1 1 d . . . . .
C14 C 0.23050(14) 0.31612(15) 0.7054(3) 0.0659(12) Uani 1 1 d . . . . .
C15 C 0.07470(19) 0.12032(17) 0.4178(4) 0.0869(17) Uani 1 1 d . . . . .
H15 H 0.075133 0.107566 0.369931 0.104 Uiso 1 1 calc R U . . .
C16 C 0.22525(15) 0.29375(17) 0.7763(3) 0.0724(14) Uani 1 1 d . . . . .
C17 C 0.27326(18) 0.37056(18) 0.7855(4) 0.0849(16) Uani 1 1 d . . . . .
H17 H 0.289521 0.396840 0.788762 0.102 Uiso 1 1 calc R U . . .
C18 C 0.16254(14) 0.17726(15) 0.6412(3) 0.0665(12) Uani 1 1 d . . . . .
C19 C 0.0887(2) 0.2056(2) 0.8874(4) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.077301 0.188466 0.931155 0.116 Uiso 1 1 calc R U . . .
C20 C 0.20930(13) 0.24867(13) 0.4198(3) 0.0621(12) Uani 1 1 d . . . . .
C22 C 0.10306(15) 0.21731(17) 0.7437(4) 0.0726(14) Uani 1 1 d . . . . .
C24 C 0.18893(15) 0.19250(15) 0.5108(4) 0.0713(13) Uani 1 1 d . . . . .
H24 H 0.188167 0.169174 0.514894 0.086 Uiso 1 1 calc R U . . .
C26 C 0.22757(14) 0.26675(14) 0.3445(3) 0.0660(12) Uani 1 1 d . . . . .
C27 C 0.23861(18) 0.24815(16) 0.2914(4) 0.0839(17) Uani 1 1 d . . . . .
H27 H 0.249453 0.259353 0.240456 0.101 Uiso 1 1 calc R U . . .
C28 C 0.09752(14) 0.17892(15) 0.4923(4) 0.0694(13) Uani 1 1 d . . . . .
C29 C 0.05337(17) 0.11845(18) 0.5526(5) 0.0921(19) Uani 1 1 d . . . . .
H29 H 0.037788 0.104485 0.596982 0.111 Uiso 1 1 calc R U . . .
C30 C 0.15602(17) 0.38677(15) 0.4963(3) 0.0728(14) Uani 1 1 d . . . . .
H30 H 0.158841 0.403664 0.453777 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1237(2) 0.2692(2) 0.8379(4) 0.0903(18) Uani 1 1 d . . . . .
H31 H 0.136878 0.295317 0.848618 0.108 Uiso 1 1 calc R U . . .
C32 C 0.20376(15) 0.25396(17) 0.7722(4) 0.0723(14) Uani 1 1 d . . . . .
H32 H 0.205029 0.240621 0.818179 0.087 Uiso 1 1 calc R U . . .
C33 C 0.1066(2) 0.2434(3) 0.9021(4) 0.107(2) Uani 1 1 d . . . . .
H33 H 0.107463 0.252184 0.956079 0.128 Uiso 1 1 calc R U . . .
C34 C 0.12113(16) 0.25595(18) 0.7586(3) 0.0741(14) Uani 1 1 d . . . . .
C35 C 0.2342(2) 0.21332(17) 0.3107(5) 0.101(2) Uani 1 1 d . . . . .
H35 H 0.242687 0.201374 0.273830 0.121 Uiso 1 1 calc R U . . .
C36 C 0.09598(16) 0.15864(17) 0.4205(4) 0.0773(15) Uani 1 1 d . . . . .
C37 C 0.26784(19) 0.3485(2) 0.8544(4) 0.0871(17) Uani 1 1 d . . . . .
H37 H 0.280079 0.359687 0.904226 0.105 Uiso 1 1 calc R U . . .
C38 C 0.14525(17) 0.13833(16) 0.6369(4) 0.0763(14) Uani 1 1 d . . . . .
H38 H 0.141895 0.126144 0.585774 0.092 Uiso 1 1 calc R U . . .
C39 C 0.1476(2) 0.37076(18) 0.6376(4) 0.0861(17) Uani 1 1 d . . . . .
H39 H 0.144146 0.376268 0.692183 0.103 Uiso 1 1 calc R U . . .
C40 C 0.24461(17) 0.31025(18) 0.8495(4) 0.0785(15) Uani 1 1 d . . . . .
H40 H 0.241620 0.294981 0.895565 0.094 Uiso 1 1 calc R U . . .
C41 C 0.2649(2) 0.42456(17) 0.4801(5) 0.101(2) Uani 1 1 d . . . . .
H41A H 0.268668 0.442335 0.436366 0.151 Uiso 1 1 calc R U . . .
H41B H 0.289130 0.430260 0.502636 0.151 Uiso 1 1 calc R U . . .
H41C H 0.249531 0.426563 0.523309 0.151 Uiso 1 1 calc R U . . .
C42 C 0.15368(17) 0.17317(18) 0.7872(4) 0.0771(15) Uani 1 1 d . . . . .
H42 H 0.155937 0.184884 0.838457 0.092 Uiso 1 1 calc R U . . .
C44 C 0.07818(15) 0.17422(17) 0.6375(4) 0.0752(14) Uani 1 1 d . . . . .
H44 H 0.058179 0.159960 0.674117 0.090 Uiso 1 1 calc R U . . .
C46 C 0.07676(15) 0.15794(16) 0.5598(4) 0.0748(14) Uani 1 1 d . . . . .
C48 C 0.25559(17) 0.35506(17) 0.7135(4) 0.0752(14) Uani 1 1 d . . . . .
C50 C 0.13731(18) 0.13478(18) 0.7833(4) 0.0837(16) Uani 1 1 d . . . . .
H50 H 0.129048 0.120213 0.831756 0.100 Uiso 1 1 calc R U . . .
C52 C 0.1330(2) 0.11774(19) 0.7089(4) 0.0889(18) Uani 1 1 d . . . . .
H52 H 0.121451 0.091258 0.706447 0.107 Uiso 1 1 calc R U . . .
C54 C 0.08714(18) 0.1928(2) 0.8104(4) 0.0848(16) Uani 1 1 d D . . . .
H54 H 0.075029 0.166565 0.801197 0.102 Uiso 1 1 calc R U . . .
O14A O -0.0112(11) 0.1197(11) 0.9241(16) 0.223(4) Uani 0.267(9) 1 d D U P A 2
C3A C -0.0189(7) 0.1265(9) 0.8401(14) 0.222(4) Uani 0.267(9) 1 d D U P A 2
C13A C -0.0112(14) 0.1026(13) 0.778(2) 0.224(6) Uani 0.267(9) 1 d D U P A 2
H13A H 0.015020 0.109055 0.772627 0.336 Uiso 0.267(9) 1 d R U P A 2
H13B H -0.025980 0.077125 0.799187 0.336 Uiso 0.267(9) 1 d R U P A 2
H13C H -0.020840 0.104185 0.724347 0.336 Uiso 0.267(9) 1 d R U P A 2
C25A C -0.0151(18) 0.1415(17) 0.9891(16) 0.222(5) Uani 0.267(9) 1 d D U P A 2
H25A H 0.009535 0.158193 1.013176 0.334 Uiso 0.267(9) 1 calc R U P A 2
H25B H -0.031896 0.124681 1.031265 0.334 Uiso 0.267(9) 1 calc R U P A 2
H25C H -0.025387 0.156483 0.966702 0.334 Uiso 0.267(9) 1 calc R U P A 2
C49A C -0.0603(5) 0.1167(11) 0.830(2) 0.219(5) Uani 0.267(9) 1 d D U P A 2
H49A H -0.077380 0.089552 0.830512 0.329 Uiso 0.267(9) 1 d R U P A 2
H49B H -0.067750 0.128202 0.873282 0.329 Uiso 0.267(9) 1 d R U P A 2
H49C H -0.061380 0.126922 0.777212 0.329 Uiso 0.267(9) 1 d R U P A 2
C51A C 0.0066(6) 0.1684(9) 0.817(2) 0.225(6) Uani 0.267(9) 1 d D U P A 2
H51A H 0.028414 0.165148 0.811452 0.338 Uiso 0.267(9) 1 d DR U P A 2
H51B H 0.004004 0.180238 0.767022 0.338 Uiso 0.267(9) 1 d R U P A 2
H51C H 0.009884 0.184398 0.863842 0.338 Uiso 0.267(9) 1 d R U P A 2
N2 N 0.31685(16) 0.27562(16) 0.5621(4) 0.1056(17) Uani 1 1 d D U . . .
H2A H 0.335533 0.271659 0.592773 0.127 Uiso 1 1 calc R U . . .
C11 C 0.2805(3) 0.2625(4) 0.6845(8) 0.202(6) Uani 1 1 d D U . . .
H11A H 0.306408 0.276043 0.703886 0.302 Uiso 1 1 d R U . . .
H11B H 0.265618 0.241073 0.720406 0.302 Uiso 1 1 d R U . . .
H11C H 0.270048 0.279223 0.685056 0.302 Uiso 1 1 d R U . . .
C21 C 0.3271(2) 0.3155(2) 0.5746(6) 0.116(2) Uani 1 1 d D U . . .
H21A H 0.352217 0.331898 0.551263 0.139 Uiso 1 1 calc R U . . .
H21B H 0.328570 0.320576 0.634029 0.139 Uiso 1 1 calc R U . . .
C23 C 0.3505(5) 0.2951(4) 0.4226(8) 0.235(8) Uani 1 1 d D U . . .
H23A H 0.340801 0.306285 0.383862 0.353 Uiso 1 1 calc R U . . .
H23B H 0.361988 0.282903 0.392442 0.353 Uiso 1 1 calc R U . . .
H23C H 0.369312 0.314698 0.457738 0.353 Uiso 1 1 calc R U . . .
C43 C 0.3192(3) 0.2669(3) 0.4738(5) 0.145(3) Uani 1 1 d D U . . .
H43A H 0.320413 0.243520 0.472063 0.174 Uiso 1 1 calc R U . . .
H43B H 0.295530 0.261479 0.447136 0.174 Uiso 1 1 calc R U . . .
C45 C 0.2799(2) 0.2489(3) 0.5941(7) 0.168(4) Uani 1 1 d D U . . .
H45A H 0.275898 0.223184 0.593385 0.201 Uiso 1 1 calc R U . . .
H45B H 0.259959 0.249509 0.561813 0.201 Uiso 1 1 calc R U . . .
C47 C 0.2996(3) 0.3261(3) 0.5364(7) 0.142(3) Uani 1 1 d D U . . .
H47A H 0.297006 0.320178 0.477924 0.212 Uiso 1 1 calc R U . . .
H47B H 0.309179 0.352921 0.543705 0.212 Uiso 1 1 calc R U . . .
H47C H 0.275188 0.311894 0.562993 0.212 Uiso 1 1 calc R U . . .
N5 N 0.000000 0.000000 0.632(3) 0.49(2) Uani 1 3 d DS TU P . .
C53 C 0.000000 0.000000 0.702(3) 0.49(2) Uani 1 3 d DS TU P . .
C55 C 0.000000 0.000000 0.790(3) 0.49(2) Uani 1 3 d DS TU P . .
H55A H -0.001480 -0.023090 0.809614 0.733 Uiso 0.3333 1 d R U P B -1
H55B H -0.021610 0.001480 0.809614 0.733 Uiso 0.3333 1 d R U P B -1
H55C H 0.023090 0.021610 0.809614 0.733 Uiso 0.3333 1 d R U P B -1
O13 O 0.2221(5) 0.2243(5) 0.9632(8) 0.167(6) Uani 0.665(17) 1 d . U P C 1
O14 O -0.0115(4) 0.1528(4) 0.9015(7) 0.223(4) Uani 0.733(9) 1 d D U P A 1
C3 C -0.0323(4) 0.1112(4) 0.9100(7) 0.220(4) Uani 0.733(9) 1 d D U P A 1
C13 C -0.0282(6) 0.0996(6) 0.9983(8) 0.222(5) Uani 0.733(9) 1 d D U P A 1
H13D H -0.029151 0.116954 1.037633 0.333 Uiso 0.733(9) 1 calc R U P A 1
H13E H -0.004125 0.100351 1.003329 0.333 Uiso 0.733(9) 1 calc R U P A 1
H13F H -0.048561 0.074157 1.009453 0.333 Uiso 0.733(9) 1 calc R U P A 1
C25 C -0.0143(6) 0.1662(5) 0.8206(10) 0.221(4) Uani 0.733(9) 1 d D U P A 1
H25D H -0.030396 0.177266 0.823423 0.332 Uiso 0.733(9) 1 calc R U P A 1
H25E H -0.024976 0.145157 0.782138 0.332 Uiso 0.733(9) 1 calc R U P A 1
H25F H 0.010703 0.185049 0.801917 0.332 Uiso 0.733(9) 1 calc R U P A 1
C49 C -0.0742(4) 0.0954(5) 0.8868(11) 0.213(5) Uani 0.733(9) 1 d D U P A 1
H49D H -0.079024 0.083529 0.833006 0.320 Uiso 0.733(9) 1 calc R U P A 1
H49E H -0.079695 0.115916 0.885374 0.320 Uiso 0.733(9) 1 calc R U P A 1
H49F H -0.090167 0.076922 0.927614 0.320 Uiso 0.733(9) 1 calc R U P A 1
C51 C -0.0147(6) 0.0946(5) 0.8498(11) 0.222(4) Uani 0.733(9) 1 d D U P A 1
H51D H 0.012430 0.107337 0.857377 0.333 Uiso 0.733(9) 1 d R U P A 1
H51E H -0.025460 0.067797 0.860997 0.333 Uiso 0.733(9) 1 d R U P A 1
H51F H -0.020410 0.097967 0.793397 0.333 Uiso 0.733(9) 1 d R U P A 1
O12 O 0.1999(11) 0.1954(11) 0.9972(18) 0.171(6) Uani 0.335(17) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.7886(9) 16 ?
Y1 Y2 3.7970(6) . ?
Y1 O2 2.266(3) . ?
Y1 O4 2.406(3) . ?
Y1 O6 2.382(3) . ?
Y1 O8 2.478(4) . ?
Y1 O10 2.370(3) . ?
Y1 O11 2.409(3) . ?
Y1 O1 2.299(3) . ?
Y1 O1 2.306(3) 16 ?
Y1 C6 2.809(5) . ?
Y2 O3 2.235(3) . ?
Y2 O4 2.296(3) . ?
Y2 O6 2.328(3) . ?
Y2 O7 2.305(3) . ?
Y2 N1 2.512(4) . ?
Y2 N3 2.497(4) . ?
Y2 N4 2.553(4) . ?
Y2 N6 2.487(4) . ?
O2 C26 1.343(6) . ?
O3 C14 1.288(6) . ?
O4 C1 1.325(6) . ?
O5 H5 0.8400 . ?
O5 C36 1.347(8) . ?
O6 C20 1.330(6) . ?
O7 C28 1.320(6) . ?
O8 C6 1.284(7) . ?
O9 H9 0.8400 . ?
O9 C48 1.364(7) . ?
O10 H10A 0.8842 . ?
O10 H10B 0.8863 . ?
O11 C6 1.249(7) . ?
O1 C4 1.341(6) . ?
N1 C12 1.415(7) . ?
N1 C32 1.286(7) . ?
N3 C18 1.418(7) . ?
N3 C24 1.298(7) . ?
N4 C22 1.402(7) . ?
N4 C44 1.301(7) . ?
N6 C8 1.284(7) . ?
N6 C34 1.429(7) . ?
C1 C4 1.431(7) . ?
C1 C10 1.395(7) . ?
C2 H2 0.9500 . ?
C2 C15 1.348(10) . ?
C2 C29 1.386(10) . ?
C4 C30 1.380(7) . ?
C5 H5A 0.9500 . ?
C5 C30 1.402(8) . ?
C5 C39 1.357(9) . ?
C6 C41 1.488(8) . ?
C7 C9 1.401(8) . ?
C7 C20 1.419(7) . ?
C7 C24 1.423(8) . ?
C8 H8 0.9500 . ?
C8 C10 1.432(8) . ?
C9 H9A 0.9500 . ?
C9 C35 1.353(9) . ?
C10 C39 1.417(8) . ?
C12 C18 1.408(8) . ?
C12 C42 1.389(8) . ?
C14 C16 1.432(8) . ?
C14 C48 1.417(8) . ?
C15 H15 0.9500 . ?
C15 C36 1.374(9) . ?
C16 C32 1.426(8) . ?
C16 C40 1.413(8) . ?
C17 H17 0.9500 . ?
C17 C37 1.397(9) . ?
C17 C48 1.366(8) . ?
C18 C38 1.396(8) . ?
C19 H19 0.9500 . ?
C19 C33 1.371(11) . ?
C19 C54 1.358(10) . ?
C20 C26 1.444(7) . ?
C22 C34 1.404(9) . ?
C22 C54 1.409(8) . ?
C24 H24 0.9500 . ?
C26 C27 1.380(7) . ?
C27 H27 0.9500 . ?
C27 C35 1.393(9) . ?
C28 C36 1.426(8) . ?
C28 C46 1.402(8) . ?
C29 H29 0.9500 . ?
C29 C46 1.425(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C33 1.411(10) . ?
C31 C34 1.392(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C37 C40 1.379(9) . ?
C38 H38 0.9500 . ?
C38 C52 1.392(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C50 1.379(9) . ?
C44 H44 0.9500 . ?
C44 C46 1.426(9) . ?
C50 H50 0.9500 . ?
C50 C52 1.374(9) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
O14A C3A 1.469(8) . ?
O14A C25A 1.456(9) . ?
C3A C13A 1.557(8) . ?
C3A C49A 1.557(8) . ?
C3A C51A 1.559(9) . ?
C13A H13A 0.9805 . ?
C13A H13B 0.9792 . ?
C13A H13C 0.9793 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C49A H49A 0.9797 . ?
C49A H49B 0.9798 . ?
C49A H49C 0.9799 . ?
C51A H51A 0.9802 . ?
C51A H51B 0.9798 . ?
C51A H51C 0.9800 . ?
N2 H2A 1.0000 . ?
N2 C21 1.497(8) . ?
N2 C43 1.506(9) . ?
N2 C45 1.461(9) . ?
C11 H11A 0.9798 . ?
C11 H11B 0.9805 . ?
C11 H11C 0.9801 . ?
C11 C45 1.579(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C47 1.536(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C43 1.491(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N5 C53 1.138(8) . ?
C53 C55 1.441(9) . ?
C55 H55A 0.9803 . ?
C55 H55B 0.9803 . ?
C55 H55C 0.9803 . ?
O14 C3 1.494(8) . ?
O14 C25 1.462(8) . ?
C3 C13 1.560(8) . ?
C3 C49 1.558(9) . ?
C3 C51 1.571(9) . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C51 H51D 0.9796 . ?
C51 H51E 0.9804 . ?
C51 H51F 0.9798 . ?

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
Y1 Y1 Y2 130.578(19) 16 . ?
O2 Y1 Y1 118.51(9) . 16 ?
O2 Y1 Y2 105.94(9) . . ?
O2 Y1 O4 140.89(12) . . ?
O2 Y1 O6 70.25(12) . . ?
O2 Y1 O8 87.05(12) . . ?
O2 Y1 O10 97.39(12) . . ?
O2 Y1 O11 97.12(13) . . ?
O2 Y1 O1 150.63(12) . . ?
O2 Y1 O1 85.14(12) . 16 ?
O2 Y1 C6 96.42(15) . . ?
O4 Y1 Y1 99.16(8) . 16 ?
O4 Y1 Y2 35.18(7) . . ?
O4 Y1 O8 115.37(12) . . ?
O4 Y1 O11 75.69(12) . . ?
O4 Y1 C6 92.81(14) . . ?
O6 Y1 Y1 155.57(8) . 16 ?
O6 Y1 Y2 35.79(8) . . ?
O6 Y1 O4 70.97(11) . . ?
O6 Y1 O8 131.16(12) . . ?
O6 Y1 O11 86.71(12) . . ?
O6 Y1 C6 111.30(15) . . ?
O8 Y1 Y1 73.25(9) . 16 ?
O8 Y1 Y2 132.18(10) . . ?
O8 Y1 C6 27.20(15) . . ?
O10 Y1 Y1 80.59(9) . 16 ?
O10 Y1 Y2 73.05(9) . . ?
O10 Y1 O4 77.67(12) . . ?
O10 Y1 O6 75.52(12) . . ?
O10 Y1 O8 152.15(13) . . ?
O10 Y1 O11 151.64(13) . . ?
O10 Y1 C6 166.04(15) . . ?
O11 Y1 Y1 113.08(9) . 16 ?
O11 Y1 Y2 79.59(9) . . ?
O11 Y1 O8 52.91(13) . . ?
O11 Y1 C6 26.29(15) . . ?
O1 Y1 Y1 34.59(8) 16 16 ?
O1 Y1 Y1 34.72(8) . 16 ?
O1 Y1 Y2 146.88(9) 16 . ?
O1 Y1 Y2 103.40(8) . . ?
O1 Y1 O4 68.47(11) . . ?
O1 Y1 O4 128.86(11) 16 . ?
O1 Y1 O6 138.94(11) . . ?
O1 Y1 O6 138.06(11) 16 . ?
O1 Y1 O8 78.40(13) 16 . ?
O1 Y1 O8 74.14(12) . . ?
O1 Y1 O10 89.79(12) . . ?
O1 Y1 O10 74.64(12) 16 . ?
O1 Y1 O11 130.88(13) 16 . ?
O1 Y1 O11 89.39(12) . . ?
O1 Y1 O1 69.31(13) . 16 ?
O1 Y1 C6 77.12(15) . . ?
O1 Y1 C6 104.59(15) 16 . ?
C6 Y1 Y1 91.04(13) . 16 ?
C6 Y1 Y2 104.99(13) . . ?
O3 Y2 Y1 82.10(9) . . ?
O3 Y2 O4 83.09(12) . . ?
O3 Y2 O6 83.59(12) . . ?
O3 Y2 O7 159.26(13) . . ?
O3 Y2 N1 71.30(14) . . ?
O3 Y2 N3 106.97(13) . . ?
O3 Y2 N4 129.69(14) . . ?
O3 Y2 N6 79.53(14) . . ?
O4 Y2 Y1 37.15(8) . . ?
O4 Y2 O6 73.90(11) . . ?
O4 Y2 O7 83.21(12) . . ?
O4 Y2 N1 148.37(13) . . ?
O4 Y2 N3 145.85(13) . . ?
O4 Y2 N4 114.80(12) . . ?
O4 Y2 N6 74.28(13) . . ?
O6 Y2 Y1 36.76(8) . . ?
O6 Y2 N1 119.68(13) . . ?
O6 Y2 N3 74.95(12) . . ?
O6 Y2 N4 145.24(13) . . ?
O6 Y2 N6 145.43(13) . . ?
O7 Y2 Y1 77.57(9) . . ?
O7 Y2 O6 77.69(12) . . ?
O7 Y2 N1 126.15(13) . . ?
O7 Y2 N3 76.80(13) . . ?
O7 Y2 N4 70.53(14) . . ?
O7 Y2 N6 111.45(14) . . ?
N1 Y2 Y1 147.67(10) . . ?
N1 Y2 N4 71.65(14) . . ?
N3 Y2 Y1 110.51(10) . . ?
N3 Y2 N1 62.54(14) . . ?
N3 Y2 N4 84.28(13) . . ?
N4 Y2 Y1 140.66(10) . . ?
N6 Y2 Y1 110.52(10) . . ?
N6 Y2 N1 82.88(14) . . ?
N6 Y2 N3 138.96(14) . . ?
N6 Y2 N4 63.18(14) . . ?
C26 O2 Y1 114.5(3) . . ?
C14 O3 Y2 137.8(3) . . ?
Y2 O4 Y1 107.67(12) . . ?
C1 O4 Y1 109.8(3) . . ?
C1 O4 Y2 136.0(3) . . ?
C36 O5 H5 109.5 . . ?
Y2 O6 Y1 107.45(12) . . ?
C20 O6 Y1 112.2(3) . . ?
C20 O6 Y2 136.5(3) . . ?
C28 O7 Y2 130.5(3) . . ?
C6 O8 Y1 90.9(3) . . ?
C48 O9 H9 109.5 . . ?
Y1 O10 H10A 110.1 . . ?
Y1 O10 H10B 110.2 . . ?
H10A O10 H10B 103.8 . . ?
C6 O11 Y1 95.0(3) . . ?
Y1 O1 Y1 110.69(13) . 16 ?
C4 O1 Y1 137.4(3) . 16 ?
C4 O1 Y1 111.8(3) . . ?
C12 N1 Y2 112.5(3) . . ?
C32 N1 Y2 129.6(4) . . ?
C32 N1 C12 117.8(5) . . ?
C18 N3 Y2 112.1(3) . . ?
C24 N3 Y2 129.1(4) . . ?
C24 N3 C18 118.6(4) . . ?
C22 N4 Y2 112.8(3) . . ?
C44 N4 Y2 128.2(4) . . ?
C44 N4 C22 118.8(5) . . ?
C8 N6 Y2 127.8(4) . . ?
C8 N6 C34 119.1(5) . . ?
C34 N6 Y2 112.8(3) . . ?
O4 C1 C4 117.3(4) . . ?
O4 C1 C10 124.8(5) . . ?
C10 C1 C4 117.9(5) . . ?
C15 C2 H2 120.2 . . ?
C15 C2 C29 119.6(6) . . ?
C29 C2 H2 120.2 . . ?
O1 C4 C1 117.0(4) . . ?
O1 C4 C30 122.3(5) . . ?
C30 C4 C1 120.6(5) . . ?
C30 C5 H5A 120.2 . . ?
C39 C5 H5A 120.2 . . ?
C39 C5 C30 119.7(5) . . ?
O8 C6 Y1 61.9(3) . . ?
O8 C6 C41 119.5(6) . . ?
O11 C6 Y1 58.7(3) . . ?
O11 C6 O8 118.6(5) . . ?
O11 C6 C41 122.0(6) . . ?
C41 C6 Y1 164.8(5) . . ?
C9 C7 C20 119.2(5) . . ?
C9 C7 C24 115.7(5) . . ?
C20 C7 C24 125.0(5) . . ?
N6 C8 H8 115.9 . . ?
N6 C8 C10 128.3(5) . . ?
C10 C8 H8 115.9 . . ?
C7 C9 H9A 119.1 . . ?
C35 C9 C7 121.8(6) . . ?
C35 C9 H9A 119.1 . . ?
C1 C10 C8 123.8(5) . . ?
C1 C10 C39 119.6(5) . . ?
C39 C10 C8 116.4(5) . . ?
C18 C12 N1 114.5(5) . . ?
C42 C12 N1 126.3(5) . . ?
C42 C12 C18 119.1(5) . . ?
O3 C14 C16 124.8(5) . . ?
O3 C14 C48 118.7(5) . . ?
C48 C14 C16 116.4(5) . . ?
C2 C15 H15 119.1 . . ?
C2 C15 C36 121.9(7) . . ?
C36 C15 H15 119.1 . . ?
C32 C16 C14 120.7(5) . . ?
C40 C16 C14 120.7(5) . . ?
C40 C16 C32 118.2(5) . . ?
C37 C17 H17 119.4 . . ?
C48 C17 H17 119.4 . . ?
C48 C17 C37 121.2(6) . . ?
C12 C18 N3 115.2(5) . . ?
C38 C18 N3 124.6(5) . . ?
C38 C18 C12 120.1(5) . . ?
C33 C19 H19 120.0 . . ?
C54 C19 H19 120.0 . . ?
C54 C19 C33 120.0(7) . . ?
O6 C20 C7 124.7(5) . . ?
O6 C20 C26 116.8(4) . . ?
C7 C20 C26 118.5(4) . . ?
N4 C22 C34 115.8(5) . . ?
N4 C22 C54 125.8(6) . . ?
C34 C22 C54 118.3(6) . . ?
N3 C24 C7 128.5(5) . . ?
N3 C24 H24 115.8 . . ?
C7 C24 H24 115.8 . . ?
O2 C26 C20 118.1(4) . . ?
O2 C26 C27 123.0(5) . . ?
C27 C26 C20 118.9(5) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C35 121.5(6) . . ?
C35 C27 H27 119.3 . . ?
O7 C28 C36 120.3(5) . . ?
O7 C28 C46 122.7(5) . . ?
C46 C28 C36 117.0(5) . . ?
C2 C29 H29 119.8 . . ?
C2 C29 C46 120.4(7) . . ?
C46 C29 H29 119.8 . . ?
C4 C30 C5 120.2(5) . . ?
C4 C30 H30 119.9 . . ?
C5 C30 H30 119.9 . . ?
C33 C31 H31 120.4 . . ?
C34 C31 H31 120.4 . . ?
C34 C31 C33 119.1(7) . . ?
N1 C32 C16 126.8(5) . . ?
N1 C32 H32 116.6 . . ?
C16 C32 H32 116.6 . . ?
C19 C33 C31 120.7(7) . . ?
C19 C33 H33 119.6 . . ?
C31 C33 H33 119.6 . . ?
C22 C34 N6 115.9(5) . . ?
C31 C34 N6 124.0(6) . . ?
C31 C34 C22 120.1(6) . . ?
C9 C35 C27 120.0(5) . . ?
C9 C35 H35 120.0 . . ?
C27 C35 H35 120.0 . . ?
O5 C36 C15 118.3(6) . . ?
O5 C36 C28 120.5(5) . . ?
C15 C36 C28 121.1(6) . . ?
C17 C37 H37 120.2 . . ?
C40 C37 C17 119.6(6) . . ?
C40 C37 H37 120.2 . . ?
C18 C38 H38 120.7 . . ?
C52 C38 C18 118.7(6) . . ?
C52 C38 H38 120.7 . . ?
C5 C39 C10 121.5(5) . . ?
C5 C39 H39 119.2 . . ?
C10 C39 H39 119.2 . . ?
C16 C40 H40 119.9 . . ?
C37 C40 C16 120.1(6) . . ?
C37 C40 H40 119.9 . . ?
C6 C41 H41A 109.5 . . ?
C6 C41 H41B 109.5 . . ?
C6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C42 H42 119.5 . . ?
C50 C42 C12 120.9(6) . . ?
C50 C42 H42 119.5 . . ?
N4 C44 H44 116.9 . . ?
N4 C44 C46 126.1(5) . . ?
C46 C44 H44 116.9 . . ?
C28 C46 C29 119.8(6) . . ?
C28 C46 C44 123.0(5) . . ?
C29 C46 C44 117.2(6) . . ?
O9 C48 C14 118.3(5) . . ?
O9 C48 C17 119.8(5) . . ?
C17 C48 C14 121.9(6) . . ?
C42 C50 H50 120.2 . . ?
C52 C50 C42 119.5(6) . . ?
C52 C50 H50 120.2 . . ?
C38 C52 H52 119.2 . . ?
C50 C52 C38 121.6(6) . . ?
C50 C52 H52 119.2 . . ?
C19 C54 C22 121.7(7) . . ?
C19 C54 H54 119.1 . . ?
C22 C54 H54 119.1 . . ?
C25A O14A C3A 117.7(11) . . ?
O14A C3A C13A 111.0(8) . . ?
O14A C3A C49A 111.1(8) . . ?
O14A C3A C51A 110.8(8) . . ?
C13A C3A C51A 107.7(8) . . ?
C49A C3A C13A 108.2(8) . . ?
C49A C3A C51A 107.9(8) . . ?
C3A C13A H13A 115.7 . . ?
C3A C13A H13B 103.5 . . ?
C3A C13A H13C 109.0 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.4 . . ?
H13B C13A H13C 109.5 . . ?
O14A C25A H25A 109.5 . . ?
O14A C25A H25B 109.5 . . ?
O14A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C3A C49A H49A 111.5 . . ?
C3A C49A H49B 111.7 . . ?
C3A C49A H49C 105.0 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C3A C51A H51A 91.3 . . ?
C3A C51A H51B 125.2 . . ?
C3A C51A H51C 110.0 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.4 . . ?
H51B C51A H51C 109.5 . . ?
C21 N2 H2A 107.2 . . ?
C21 N2 C43 112.3(6) . . ?
C43 N2 H2A 107.2 . . ?
C45 N2 H2A 107.2 . . ?
C45 N2 C21 113.2(7) . . ?
C45 N2 C43 109.5(8) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C45 C11 H11A 108.9 . . ?
C45 C11 H11B 110.5 . . ?
C45 C11 H11C 109.0 . . ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N2 C21 C47 114.5(7) . . ?
H21A C21 H21B 107.6 . . ?
C47 C21 H21A 108.6 . . ?
C47 C21 H21B 108.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C43 C23 H23A 109.5 . . ?
C43 C23 H23B 109.5 . . ?
C43 C23 H23C 109.5 . . ?
N2 C43 H43A 107.5 . . ?
N2 C43 H43B 107.5 . . ?
C23 C43 N2 119.2(9) . . ?
C23 C43 H43A 107.5 . . ?
C23 C43 H43B 107.5 . . ?
H43A C43 H43B 107.0 . . ?
N2 C45 C11 104.1(8) . . ?
N2 C45 H45A 110.9 . . ?
N2 C45 H45B 110.9 . . ?
C11 C45 H45A 110.9 . . ?
C11 C45 H45B 110.9 . . ?
H45A C45 H45B 108.9 . . ?
C21 C47 H47A 109.5 . . ?
C21 C47 H47B 109.5 . . ?
C21 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C53 C55 180.00(3) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C25 O14 C3 114.2(8) . . ?
O14 C3 C13 110.5(8) . . ?
O14 C3 C49 109.7(8) . . ?
O14 C3 C51 108.5(8) . . ?
C13 C3 C51 107.6(12) . . ?
C49 C3 C13 111.5(12) . . ?
C49 C3 C51 108.9(13) . . ?
C3 C13 H13D 109.5 . . ?
C3 C13 H13E 109.5 . . ?
C3 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
O14 C25 H25D 109.5 . . ?
O14 C25 H25E 109.5 . . ?
O14 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C3 C49 H49D 109.5 . . ?
C3 C49 H49E 109.5 . . ?
C3 C49 H49F 109.5 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
C3 C51 H51D 109.9 . . ?
C3 C51 H51E 109.1 . . ?
C3 C51 H51F 109.4 . . ?
H51D C51 H51E 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.4 . . ?

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 O2 C26 C20 -23.6(6) . . . . ?
Y1 O2 C26 C27 155.2(5) . . . . ?
Y1 O4 C1 C4 25.6(5) . . . . ?
Y1 O4 C1 C10 -156.2(4) . . . . ?
Y1 O6 C20 C7 -160.0(4) . . . . ?
Y1 O6 C20 C26 19.5(5) . . . . ?
Y1 O8 C6 O11 15.8(5) . . . . ?
Y1 O8 C6 C41 -162.7(5) . . . . ?
Y1 O11 C6 O8 -16.4(5) . . . . ?
Y1 O11 C6 C41 162.2(6) . . . . ?
Y1 O1 C4 C1 -33.0(5) . . . . ?
Y1 O1 C4 C1 151.6(4) 16 . . . ?
Y1 O1 C4 C30 143.7(4) . . . . ?
Y1 O1 C4 C30 -31.8(8) 16 . . . ?
Y2 O3 C14 C16 29.0(8) . . . . ?
Y2 O3 C14 C48 -153.5(4) . . . . ?
Y2 O4 C1 C4 172.6(3) . . . . ?
Y2 O4 C1 C10 -9.2(8) . . . . ?
Y2 O6 C20 C7 -5.9(8) . . . . ?
Y2 O6 C20 C26 173.6(3) . . . . ?
Y2 O7 C28 C36 -128.7(4) . . . . ?
Y2 O7 C28 C46 49.7(7) . . . . ?
Y2 N1 C12 C18 35.0(5) . . . . ?
Y2 N1 C12 C42 -140.9(5) . . . . ?
Y2 N1 C32 C16 -8.9(8) . . . . ?
Y2 N3 C18 C12 -37.1(5) . . . . ?
Y2 N3 C18 C38 140.5(5) . . . . ?
Y2 N3 C24 C7 8.8(9) . . . . ?
Y2 N4 C22 C34 29.6(5) . . . . ?
Y2 N4 C22 C54 -147.0(5) . . . . ?
Y2 N4 C44 C46 0.0(8) . . . . ?
Y2 N6 C8 C10 13.6(9) . . . . ?
Y2 N6 C34 C22 -36.9(6) . . . . ?
Y2 N6 C34 C31 142.6(5) . . . . ?
O2 C26 C27 C35 177.9(6) . . . . ?
O3 C14 C16 C32 4.2(8) . . . . ?
O3 C14 C16 C40 177.0(5) . . . . ?
O3 C14 C48 O9 1.3(8) . . . . ?
O3 C14 C48 C17 -178.9(5) . . . . ?
O4 C1 C4 O1 3.7(7) . . . . ?
O4 C1 C4 C30 -173.0(5) . . . . ?
O4 C1 C10 C8 -11.8(9) . . . . ?
O4 C1 C10 C39 174.4(5) . . . . ?
O6 C20 C26 O2 1.7(7) . . . . ?
O6 C20 C26 C27 -177.1(5) . . . . ?
O7 C28 C36 O5 -1.1(8) . . . . ?
O7 C28 C36 C15 179.2(5) . . . . ?
O7 C28 C46 C29 177.1(5) . . . . ?
O7 C28 C46 C44 -3.9(8) . . . . ?
O1 C4 C30 C5 179.2(5) . . . . ?
N1 C12 C18 N3 1.3(6) . . . . ?
N1 C12 C18 C38 -176.4(5) . . . . ?
N1 C12 C42 C50 177.3(5) . . . . ?
N3 C18 C38 C52 -178.3(5) . . . . ?
N4 C22 C34 N6 4.1(7) . . . . ?
N4 C22 C34 C31 -175.4(5) . . . . ?
N4 C22 C54 C19 177.1(6) . . . . ?
N4 C44 C46 C28 -18.8(9) . . . . ?
N4 C44 C46 C29 160.2(6) . . . . ?
N6 C8 C10 C1 8.1(10) . . . . ?
N6 C8 C10 C39 -177.9(6) . . . . ?
C1 C4 C30 C5 -4.2(9) . . . . ?
C1 C10 C39 C5 1.9(10) . . . . ?
C2 C15 C36 O5 -176.9(6) . . . . ?
C2 C15 C36 C28 2.7(10) . . . . ?
C2 C29 C46 C28 5.0(9) . . . . ?
C2 C29 C46 C44 -174.0(6) . . . . ?
C4 C1 C10 C8 166.4(5) . . . . ?
C4 C1 C10 C39 -7.5(8) . . . . ?
C7 C9 C35 C27 0.6(12) . . . . ?
C7 C20 C26 O2 -178.8(5) . . . . ?
C7 C20 C26 C27 2.4(8) . . . . ?
C8 N6 C34 C22 148.5(5) . . . . ?
C8 N6 C34 C31 -32.0(8) . . . . ?
C8 C10 C39 C5 -172.4(7) . . . . ?
C9 C7 C20 O6 179.3(6) . . . . ?
C9 C7 C20 C26 -0.1(8) . . . . ?
C9 C7 C24 N3 178.5(6) . . . . ?
C10 C1 C4 O1 -174.6(5) . . . . ?
C10 C1 C4 C30 8.7(8) . . . . ?
C12 N1 C32 C16 173.5(5) . . . . ?
C12 C18 C38 C52 -0.8(8) . . . . ?
C12 C42 C50 C52 -1.9(9) . . . . ?
C14 C16 C32 N1 -11.1(9) . . . . ?
C14 C16 C40 C37 2.4(9) . . . . ?
C15 C2 C29 C46 -1.6(10) . . . . ?
C16 C14 C48 O9 178.9(5) . . . . ?
C16 C14 C48 C17 -1.3(8) . . . . ?
C17 C37 C40 C16 -2.6(9) . . . . ?
C18 N3 C24 C7 -177.3(5) . . . . ?
C18 C12 C42 C50 1.7(8) . . . . ?
C18 C38 C52 C50 0.6(10) . . . . ?
C20 C7 C9 C35 -1.4(11) . . . . ?
C20 C7 C24 N3 1.5(10) . . . . ?
C20 C26 C27 C35 -3.3(10) . . . . ?
C22 N4 C44 C46 -174.8(5) . . . . ?
C24 N3 C18 C12 147.9(5) . . . . ?
C24 N3 C18 C38 -34.4(8) . . . . ?
C24 C7 C9 C35 -178.7(7) . . . . ?
C24 C7 C20 O6 -3.7(9) . . . . ?
C24 C7 C20 C26 176.9(5) . . . . ?
C26 C27 C35 C9 1.8(12) . . . . ?
C29 C2 C15 C36 -2.2(11) . . . . ?
C30 C5 C39 C10 2.8(11) . . . . ?
C32 N1 C12 C18 -147.0(5) . . . . ?
C32 N1 C12 C42 37.1(8) . . . . ?
C32 C16 C40 C37 175.4(6) . . . . ?
C33 C19 C54 C22 -1.1(11) . . . . ?
C33 C31 C34 N6 177.7(6) . . . . ?
C33 C31 C34 C22 -2.8(9) . . . . ?
C34 N6 C8 C10 -172.7(6) . . . . ?
C34 C22 C54 C19 0.6(9) . . . . ?
C34 C31 C33 C19 2.2(11) . . . . ?
C36 C28 C46 C29 -4.4(8) . . . . ?
C36 C28 C46 C44 174.6(5) . . . . ?
C37 C17 C48 O9 -179.0(6) . . . . ?
C37 C17 C48 C14 1.2(10) . . . . ?
C39 C5 C30 C4 -1.6(10) . . . . ?
C40 C16 C32 N1 175.9(5) . . . . ?
C42 C12 C18 N3 177.4(5) . . . . ?
C42 C12 C18 C38 -0.3(8) . . . . ?
C42 C50 C52 C38 0.8(10) . . . . ?
C44 N4 C22 C34 -154.9(5) . . . . ?
C44 N4 C22 C54 28.5(8) . . . . ?
C46 C28 C36 O5 -179.7(5) . . . . ?
C46 C28 C36 C15 0.7(8) . . . . ?
C48 C14 C16 C32 -173.3(5) . . . . ?
C48 C14 C16 C40 -0.5(8) . . . . ?
C48 C17 C37 C40 0.8(10) . . . . ?
C54 C19 C33 C31 -0.3(12) . . . . ?
C54 C22 C34 N6 -179.0(5) . . . . ?
C54 C22 C34 C31 1.4(8) . . . . ?
C25A O14A C3A C13A 177(4) . . . . ?
C25A O14A C3A C49A -63(4) . . . . ?
C25A O14A C3A C51A 57(4) . . . . ?
C21 N2 C43 C23 39.3(13) . . . . ?
C21 N2 C45 C11 -50.9(9) . . . . ?
C43 N2 C21 C47 66.5(10) . . . . ?
C43 N2 C45 C11 -177.0(7) . . . . ?
C45 N2 C21 C47 -58.1(10) . . . . ?
C45 N2 C43 C23 165.9(11) . . . . ?
C25 O14 C3 C13 -179.3(15) . . . . ?
C25 O14 C3 C49 -55.9(16) . . . . ?
C25 O14 C3 C51 63.0(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.852
