# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_n200521b
_database_code_depnum_ccdc_archive 'CCDC 2151322'
loop_
_audit_author_name
_audit_author_address
'Bin Ding'
;tianjin normal university
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H39 N7 O14.50 Y2'
_chemical_formula_weight         1195.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.941(3)
_cell_length_b                   14.577(5)
_cell_length_c                   18.928(6)
_cell_angle_alpha                88.090(7)
_cell_angle_beta                 77.833(7)
_cell_angle_gamma                74.266(6)
_cell_volume                     2580.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4011
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.83

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   0.630
_exptl_transmission_factor_max   0.681
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.314
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16989
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.101
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10678
_reflns_number_gt                7780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0886P)²+3.9363P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10678
_refine_ls_number_parameters     707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.15383(5) 0.55041(3) 0.44014(2) 0.01739(13) Uani 1 1 d . . . . .
Y2 Y 0.90709(5) 0.41466(3) -0.04308(2) 0.01789(13) Uani 1 1 d . . . . .
O1 O 0.8669(4) 0.5666(2) 0.47843(18) 0.0254(7) Uani 1 1 d . . . . .
O2 O 0.9592(4) 0.6682(2) 0.4113(2) 0.0299(8) Uani 1 1 d . . . . .
O3 O 0.3675(4) 0.5715(2) 0.4594(2) 0.0333(9) Uani 1 1 d . . . . .
O4 O 0.2240(4) 0.7017(2) 0.4288(2) 0.0316(8) Uani 1 1 d . . . . .
O5 O 1.0675(4) 0.4575(2) 0.37227(18) 0.0259(8) Uani 1 1 d . . . . .
O6 O 0.9370(4) 0.3740(2) 0.44443(18) 0.0292(8) Uani 1 1 d . . . . .
O7 O 0.9389(4) 0.5261(2) 0.13108(18) 0.0254(8) Uani 1 1 d . . . . .
O8 O 0.8737(4) 0.4129(3) 0.08103(18) 0.0285(8) Uani 1 1 d . . . . .
O9 O 1.1124(4) 0.2947(2) -0.0257(2) 0.0302(8) Uani 1 1 d . . . . .
O10 O 1.1459(4) 0.4288(2) 0.00548(19) 0.0264(8) Uani 1 1 d . . . . .
O11 O 1.6711(4) 0.4029(3) -0.0096(2) 0.0413(10) Uani 1 1 d . . . . .
O12 O 1.8162(4) 0.2649(3) 0.0045(2) 0.0424(10) Uani 1 1 d . . . . .
O13 O 1.2538(4) 0.5674(3) 0.31636(19) 0.0358(9) Uani 1 1 d . . . . .
O14 O 0.0458(12) 0.0957(7) 0.0073(6) 0.096(3) Uani 0.603(8) 1 d . . P A 1
O14' O 1.0208(18) 0.1550(11) 0.4966(9) 0.096(3) Uani 0.397(8) 1 d . . P A 2
O15 O 0.7721(4) 0.5011(3) -0.1272(2) 0.0380(9) Uani 1 1 d . . . . .
N1 N 0.4682(5) 1.2439(3) 0.3792(3) 0.0366(11) Uani 1 1 d . . . . .
N2 N 0.3583(5) 1.3970(3) 0.3956(2) 0.0290(10) Uani 1 1 d . . . . .
N3 N 0.9980(5) -0.1657(3) 0.2095(2) 0.0347(11) Uani 1 1 d . . . . .
N4 N 1.0386(5) -0.2991(3) 0.1472(2) 0.0313(10) Uani 1 1 d . . . . .
N5 N 1.5112(5) -0.2204(4) 0.1939(3) 0.0464(13) Uani 1 1 d . . . . .
N6 N 1.4452(7) -0.3429(4) 0.2455(3) 0.0614(17) Uani 1 1 d . . . . .
N7 N 0.5886(5) 0.5865(4) -0.1744(3) 0.0408(12) Uani 1 1 d . . . . .
C1 C 0.8535(5) 0.6390(3) 0.4402(3) 0.0221(10) Uani 1 1 d . . . . .
C2 C 0.7089(5) 0.6927(3) 0.4293(3) 0.0228(10) Uani 1 1 d . . . . .
C3 C 0.6860(5) 0.7871(3) 0.4100(3) 0.0285(11) Uani 1 1 d . . . . .
H3 H 0.7623 0.8143 0.4015 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5512(6) 0.8428(4) 0.4028(3) 0.0338(13) Uani 1 1 d . . . . .
C5 C 0.4409(6) 0.7992(4) 0.4124(3) 0.0324(12) Uani 1 1 d . . . . .
H5 H 0.3510 0.8340 0.4062 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4632(5) 0.7037(4) 0.4313(3) 0.0268(11) Uani 1 1 d . . . . .
C7 C 0.5973(5) 0.6504(3) 0.4405(3) 0.0241(11) Uani 1 1 d . . . . .
H7 H 0.6117 0.5871 0.4540 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3441(5) 0.6569(3) 0.4406(3) 0.0253(11) Uani 1 1 d . . . . .
C9 C 0.5290(6) 0.9462(4) 0.3902(4) 0.0398(14) Uani 1 1 d . . . . .
C10 C 0.4096(11) 1.0061(6) 0.3891(11) 0.215(11) Uani 1 1 d . . . . .
H10 H 0.3307 0.9825 0.3918 0.258 Uiso 1 1 calc R U . . .
C11 C 0.3885(12) 1.1033(6) 0.3842(13) 0.256(13) Uani 1 1 d . . . . .
H11 H 0.2968 1.1413 0.3840 0.307 Uiso 1 1 calc R U . . .
C12 C 0.4880(6) 1.1430(4) 0.3799(3) 0.0384(14) Uani 1 1 d . . . . .
C13 C 0.6070(11) 1.0867(6) 0.3814(13) 0.261(14) Uani 1 1 d . . . . .
H13 H 0.6848 1.1113 0.3794 0.313 Uiso 1 1 calc R U . . .
C14 C 0.6277(10) 0.9893(6) 0.3859(12) 0.237(12) Uani 1 1 d . . . . .
H14 H 0.7199 0.9519 0.3859 0.284 Uiso 1 1 calc R U . . .
C15 C 0.3421(6) 1.3117(4) 0.3938(3) 0.0325(12) Uani 1 1 d . . . . .
H15 H 0.2536 1.2987 0.4016 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5727(6) 1.2908(4) 0.3713(4) 0.0469(16) Uani 1 1 d . . . . .
H16 H 0.6710 1.2637 0.3610 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5037(6) 1.3845(4) 0.3814(3) 0.0402(14) Uani 1 1 d . . . . .
H17 H 0.5480 1.4334 0.3792 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9889(5) 0.4019(3) 0.3843(3) 0.0225(10) Uani 1 1 d . . . . .
C19 C 0.9608(5) 0.3631(4) 0.3180(3) 0.0243(10) Uani 1 1 d . . . . .
C20 C 0.9578(6) 0.2695(3) 0.3135(3) 0.0270(11) Uani 1 1 d . . . . .
H20 H 0.9655 0.2314 0.3536 0.032 Uiso 1 1 calc R U . . .
C21 C 0.9433(6) 0.2305(3) 0.2500(3) 0.0264(11) Uani 1 1 d . . . . .
C22 C 0.9246(6) 0.2917(4) 0.1923(3) 0.0278(11) Uani 1 1 d . . . . .
H22 H 0.9128 0.2680 0.1497 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9229(5) 0.3865(3) 0.1968(3) 0.0220(10) Uani 1 1 d . . . . .
C24 C 0.9438(5) 0.4221(3) 0.2592(3) 0.0223(10) Uani 1 1 d . . . . .
H24 H 0.9464 0.4851 0.2620 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9096(5) 0.4474(3) 0.1314(3) 0.0221(10) Uani 1 1 d . . . . .
C26 C 1.0059(9) 0.0609(4) 0.2891(4) 0.057(2) Uani 1 1 d . . . . .
H26 H 1.0352 0.0808 0.3281 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0197(9) -0.0356(4) 0.2800(4) 0.056(2) Uani 1 1 d . . . . .
H27 H 1.0569 -0.0791 0.3126 0.067 Uiso 1 1 calc R U . . .
C28 C 0.9783(6) -0.0658(4) 0.2231(3) 0.0343(13) Uani 1 1 d . . . . .
C29 C 0.9182(11) -0.0018(5) 0.1795(5) 0.081(3) Uani 1 1 d . . . . .
H29 H 0.8841 -0.0218 0.1423 0.098 Uiso 1 1 calc R U . . .
C30 C 0.9055(11) 0.0939(5) 0.1884(5) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.8648 0.1367 0.1563 0.100 Uiso 1 1 calc R U . . .
C31 C 0.9509(6) 0.1276(4) 0.2429(3) 0.0313(12) Uani 1 1 d . . . . .
C32 C 1.0187(7) -0.2068(4) 0.1441(3) 0.0395(14) Uani 1 1 d . . . . .
H32 H 1.0188 -0.1733 0.1015 0.047 Uiso 1 1 calc R U . . .
C33 C 1.0059(7) -0.2378(4) 0.2585(3) 0.0376(14) Uani 1 1 d . . . . .
H33 H 0.9975 -0.2325 0.3082 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0285(7) -0.3178(4) 0.2189(3) 0.0364(13) Uani 1 1 d . . . . .
H34 H 1.0362 -0.3781 0.2381 0.044 Uiso 1 1 calc R U . . .
C35 C 1.1864(5) 0.3399(3) -0.0024(3) 0.0229(10) Uani 1 1 d . . . . .
C36 C 1.3243(5) 0.2866(3) 0.0163(3) 0.0248(11) Uani 1 1 d . . . . .
C37 C 1.3375(6) 0.1964(3) 0.0464(3) 0.0300(12) Uani 1 1 d . . . . .
H37 H 1.2599 0.1705 0.0542 0.036 Uiso 1 1 calc R U . . .
C38 C 1.4646(6) 0.1447(4) 0.0648(3) 0.0312(12) Uani 1 1 d . . . . .
C39 C 1.5813(6) 0.1841(4) 0.0490(3) 0.0320(12) Uani 1 1 d . . . . .
H39 H 1.6688 0.1494 0.0584 0.038 Uiso 1 1 calc R U . . .
C40 C 1.5685(5) 0.2744(4) 0.0193(3) 0.0266(11) Uani 1 1 d . . . . .
C41 C 1.4399(5) 0.3255(3) 0.0047(3) 0.0243(11) Uani 1 1 d . . . . .
H41 H 1.4301 0.3867 -0.0131 0.029 Uiso 1 1 calc R U . . .
C42 C 1.6947(6) 0.3155(4) 0.0040(3) 0.0296(12) Uani 1 1 d . . . . .
C43 C 1.4768(6) 0.0500(4) 0.0988(3) 0.0382(14) Uani 1 1 d . . . . .
C44 C 1.3663(10) 0.0198(8) 0.1274(10) 0.191(9) Uani 1 1 d . . . . .
H44 H 1.2756 0.0587 0.1262 0.229 Uiso 1 1 calc R U . . .
C45 C 1.3777(10) -0.0682(9) 0.1598(11) 0.222(11) Uani 1 1 d . . . . .
H45 H 1.2943 -0.0850 0.1803 0.266 Uiso 1 1 calc R U . . .
C46 C 1.4991(6) -0.1277(4) 0.1627(4) 0.0444(16) Uani 1 1 d . . . . .
C47 C 1.6134(9) -0.1027(7) 0.1271(8) 0.139(6) Uani 1 1 d . . . . .
H47 H 1.7032 -0.1458 0.1220 0.166 Uiso 1 1 calc R U . . .
C48 C 1.6012(9) -0.0139(7) 0.0977(8) 0.135(6) Uani 1 1 d . . . . .
H48 H 1.6845 0.0021 0.0760 0.162 Uiso 1 1 calc R U . . .
C49 C 1.4017(8) -0.2578(5) 0.2197(4) 0.058(2) Uani 1 1 d . . . . .
H49 H 1.3067 -0.2271 0.2193 0.070 Uiso 1 1 calc R U . . .
C50 C 1.6325(8) -0.2849(5) 0.2042(4) 0.063(2) Uani 1 1 d . . . . .
H50 H 1.7254 -0.2791 0.1916 0.076 Uiso 1 1 calc R U . . .
C51 C 1.5898(9) -0.3587(5) 0.2366(4) 0.066(2) Uani 1 1 d . . . . .
H51 H 1.6505 -0.4133 0.2509 0.079 Uiso 1 1 calc R U . . .
C52 C 0.6491(7) 0.5169(4) -0.1354(3) 0.0390(14) Uani 1 1 d . . . . .
H52 H 0.5947 0.4774 -0.1126 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6637(7) 0.6534(5) -0.2076(4) 0.0516(17) Uani 1 1 d . . . . .
H53A H 0.7471 0.6450 -0.1892 0.077 Uiso 1 1 d R U . . .
H53B H 0.6061 0.7169 -0.1979 0.077 Uiso 1 1 d R U . . .
H53C H 0.6901 0.6411 -0.2582 0.077 Uiso 1 1 d R U . . .
C54 C 0.4419(7) 0.6018(6) -0.1811(4) 0.062(2) Uani 1 1 d . . . . .
H54A H 0.4412 0.5960 -0.2305 0.093 Uiso 1 1 d R U . . .
H54B H 0.3897 0.6642 -0.1635 0.093 Uiso 1 1 d R U . . .
H54C H 0.3993 0.5569 -0.1545 0.093 Uiso 1 1 d R 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 2.282(3) 2_766 ?
Y1 O3 2.329(4) 1_655 ?
Y1 O5 2.331(3) . ?
Y1 O2 2.359(3) . ?
Y1 O6 2.365(3) 2_766 ?
Y1 O13 2.377(4) . ?
Y1 O4 2.476(4) 1_655 ?
Y1 N2 2.604(4) 1_645 ?
Y1 O1 2.738(4) . ?
Y1 C8 2.755(5) 1_655 ?
Y1 C1 2.913(5) . ?
Y1 Y1 3.9930(12) 2_766 ?
Y2 O10 2.300(3) 2_765 ?
Y2 O8 2.302(3) . ?
Y2 O7 2.326(3) 2_765 ?
Y2 O11 2.349(4) 1_455 ?
Y2 O9 2.375(3) . ?
Y2 O15 2.402(4) . ?
Y2 N4 2.509(4) 2_755 ?
Y2 O12 2.644(4) 1_455 ?
Y2 O10 2.779(4) . ?
Y2 C42 2.848(5) 1_455 ?
Y2 C35 2.948(5) . ?
Y2 Y2 4.0367(11) 2_765 ?
O1 C1 1.252(6) . ?
O1 Y1 2.282(3) 2_766 ?
O2 C1 1.253(6) . ?
O3 C8 1.257(6) . ?
O3 Y1 2.329(4) 1_455 ?
O4 C8 1.258(6) . ?
O4 Y1 2.476(4) 1_455 ?
O5 C18 1.255(6) . ?
O6 C18 1.250(6) . ?
O6 Y1 2.365(3) 2_766 ?
O7 C25 1.256(5) . ?
O7 Y2 2.326(3) 2_765 ?
O8 C25 1.251(6) . ?
O9 C35 1.260(6) . ?
O10 C35 1.252(6) . ?
O10 Y2 2.300(3) 2_765 ?
O11 C42 1.258(7) . ?
O11 Y2 2.349(4) 1_655 ?
O12 C42 1.235(6) . ?
O12 Y2 2.644(4) 1_655 ?
O15 C52 1.224(7) . ?
N1 C15 1.351(7) . ?
N1 C16 1.372(7) . ?
N1 C12 1.429(7) . ?
N2 C15 1.300(6) . ?
N2 C17 1.375(7) . ?
N2 Y1 2.604(4) 1_465 ?
N3 C32 1.345(7) . ?
N3 C33 1.375(7) . ?
N3 C28 1.440(6) . ?
N4 C32 1.307(6) . ?
N4 C34 1.363(7) . ?
N4 Y2 2.509(4) 2_755 ?
N5 C49 1.341(8) . ?
N5 C50 1.360(8) . ?
N5 C46 1.440(7) . ?
N6 C49 1.313(8) . ?
N6 C51 1.367(10) . ?
N7 C52 1.321(7) . ?
N7 C53 1.435(8) . ?
N7 C54 1.446(8) . ?
C1 C2 1.492(7) . ?
C2 C3 1.383(7) . ?
C2 C7 1.386(7) . ?
C3 C4 1.398(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 C9 1.481(7) . ?
C5 C6 1.395(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(7) . ?
C6 C8 1.496(7) . ?
C7 H7 0.9300 . ?
C8 Y1 2.755(5) 1_455 ?
C9 C10 1.272(10) . ?
C9 C14 1.289(11) . ?
C10 C11 1.378(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.263(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.250(11) . ?
C13 C14 1.381(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.351(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.501(7) . ?
C19 C20 1.379(7) . ?
C19 C24 1.393(7) . ?
C20 C21 1.396(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(7) . ?
C21 C31 1.490(7) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(7) . ?
C23 C25 1.506(7) . ?
C24 H24 0.9300 . ?
C26 C31 1.367(8) . ?
C26 C27 1.388(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.328(9) . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(8) . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.348(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.489(7) . ?
C36 C41 1.389(7) . ?
C36 C37 1.399(7) . ?
C37 C38 1.393(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.402(7) . ?
C38 C43 1.489(7) . ?
C39 C40 1.399(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(7) . ?
C40 C42 1.504(7) . ?
C41 H41 0.9300 . ?
C42 Y2 2.848(5) 1_655 ?
C43 C44 1.301(10) . ?
C43 C48 1.328(10) . ?
C44 C45 1.390(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.292(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.328(11) . ?
C47 C48 1.376(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.345(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9425 . ?
C53 H53B 0.9472 . ?
C53 H53C 0.9465 . ?
C54 H54A 0.9437 . ?
C54 H54B 0.9478 . ?
C54 H54C 0.9494 . ?

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 O3 97.88(13) 2_766 1_655 ?
O1 Y1 O5 81.79(12) 2_766 . ?
O3 Y1 O5 141.15(13) 1_655 . ?
O1 Y1 O2 124.59(12) 2_766 . ?
O3 Y1 O2 127.30(12) 1_655 . ?
O5 Y1 O2 80.38(13) . . ?
O1 Y1 O6 73.03(12) 2_766 2_766 ?
O3 Y1 O6 82.50(13) 1_655 2_766 ?
O5 Y1 O6 132.81(12) . 2_766 ?
O2 Y1 O6 82.10(13) . 2_766 ?
O1 Y1 O13 139.76(13) 2_766 . ?
O3 Y1 O13 84.14(14) 1_655 . ?
O5 Y1 O13 72.69(12) . . ?
O2 Y1 O13 81.63(13) . . ?
O6 Y1 O13 146.20(12) 2_766 . ?
O1 Y1 O4 139.85(13) 2_766 1_655 ?
O3 Y1 O4 54.02(12) 1_655 1_655 ?
O5 Y1 O4 138.34(12) . 1_655 ?
O2 Y1 O4 73.33(12) . 1_655 ?
O6 Y1 O4 75.04(12) 2_766 1_655 ?
O13 Y1 O4 71.98(13) . 1_655 ?
O1 Y1 N2 71.23(13) 2_766 1_645 ?
O3 Y1 N2 71.26(13) 1_655 1_645 ?
O5 Y1 N2 71.98(13) . 1_645 ?
O2 Y1 N2 145.94(14) . 1_645 ?
O6 Y1 N2 131.53(14) 2_766 1_645 ?
O13 Y1 N2 71.54(13) . 1_645 ?
O4 Y1 N2 115.75(13) 1_655 1_645 ?
O1 Y1 O1 74.96(12) 2_766 . ?
O3 Y1 O1 153.55(12) 1_655 . ?
O5 Y1 O1 64.09(11) . . ?
O2 Y1 O1 50.07(10) . . ?
O6 Y1 O1 71.06(12) 2_766 . ?
O13 Y1 O1 117.99(12) . . ?
O4 Y1 O1 116.26(11) 1_655 . ?
N2 Y1 O1 127.30(12) 1_645 . ?
O1 Y1 C8 121.56(14) 2_766 1_655 ?
O3 Y1 C8 27.00(13) 1_655 1_655 ?
O5 Y1 C8 146.84(13) . 1_655 ?
O2 Y1 C8 100.48(14) . 1_655 ?
O6 Y1 C8 79.47(14) 2_766 1_655 ?
O13 Y1 C8 74.65(14) . 1_655 ?
O4 Y1 C8 27.16(13) 1_655 1_655 ?
N2 Y1 C8 92.42(14) 1_645 1_655 ?
O1 Y1 C8 140.06(13) . 1_655 ?
O1 Y1 C1 100.21(13) 2_766 . ?
O3 Y1 C1 146.56(13) 1_655 . ?
O5 Y1 C1 69.67(13) . . ?
O2 Y1 C1 24.76(12) . . ?
O6 Y1 C1 76.28(13) 2_766 . ?
O13 Y1 C1 99.39(14) . . ?
O4 Y1 C1 95.18(12) 1_655 . ?
N2 Y1 C1 141.54(14) 1_645 . ?
O1 Y1 C1 25.35(11) . . ?
C8 Y1 C1 121.91(14) 1_655 . ?
O1 Y1 Y1 41.46(9) 2_766 2_766 ?
O3 Y1 Y1 133.81(10) 1_655 2_766 ?
O5 Y1 Y1 67.59(8) . 2_766 ?
O2 Y1 Y1 83.36(9) . 2_766 ?
O6 Y1 Y1 67.09(8) 2_766 2_766 ?
O13 Y1 Y1 139.29(10) . 2_766 ?
O4 Y1 Y1 137.75(9) 1_655 2_766 ?
N2 Y1 Y1 103.39(10) 1_645 2_766 ?
O1 Y1 Y1 33.50(7) . 2_766 ?
C8 Y1 Y1 145.56(11) 1_655 2_766 ?
C1 Y1 Y1 58.79(9) . 2_766 ?
O10 Y2 O8 74.08(12) 2_765 . ?
O10 Y2 O7 78.00(12) 2_765 2_765 ?
O8 Y2 O7 132.06(12) . 2_765 ?
O10 Y2 O11 95.41(14) 2_765 1_455 ?
O8 Y2 O11 78.42(13) . 1_455 ?
O7 Y2 O11 142.95(13) 2_765 1_455 ?
O10 Y2 O9 124.13(12) 2_765 . ?
O8 Y2 O9 78.02(13) . . ?
O7 Y2 O9 86.72(13) 2_765 . ?
O11 Y2 O9 124.89(13) 1_455 . ?
O10 Y2 O15 76.16(13) 2_765 . ?
O8 Y2 O15 134.62(14) . . ?
O7 Y2 O15 71.90(13) 2_765 . ?
O11 Y2 O15 71.13(14) 1_455 . ?
O9 Y2 O15 147.32(14) . . ?
O10 Y2 N4 147.12(13) 2_765 2_755 ?
O8 Y2 N4 138.75(13) . 2_755 ?
O7 Y2 N4 77.20(13) 2_765 2_755 ?
O11 Y2 N4 91.54(15) 1_455 2_755 ?
O9 Y2 N4 75.47(14) . 2_755 ?
O15 Y2 N4 75.84(14) . 2_755 ?
O10 Y2 O12 135.42(12) 2_765 1_455 ?
O8 Y2 O12 70.87(12) . 1_455 ?
O7 Y2 O12 146.58(12) 2_765 1_455 ?
O11 Y2 O12 51.36(13) 1_455 1_455 ?
O9 Y2 O12 73.94(12) . 1_455 ?
O15 Y2 O12 111.08(13) . 1_455 ?
N4 Y2 O12 71.75(13) 2_755 1_455 ?
O10 Y2 O10 75.12(12) 2_765 . ?
O8 Y2 O10 67.41(11) . . ?
O7 Y2 O10 68.19(11) 2_765 . ?
O11 Y2 O10 145.83(13) 1_455 . ?
O9 Y2 O10 49.49(10) . . ?
O15 Y2 O10 134.54(12) . . ?
N4 Y2 O10 114.39(13) 2_755 . ?
O12 Y2 O10 114.16(11) 1_455 . ?
O10 Y2 C42 117.58(14) 2_765 1_455 ?
O8 Y2 C42 74.48(13) . 1_455 ?
O7 Y2 C42 153.39(13) 2_765 1_455 ?
O11 Y2 C42 25.80(14) 1_455 1_455 ?
O9 Y2 C42 99.54(14) . 1_455 ?
O15 Y2 C42 90.26(15) . 1_455 ?
N4 Y2 C42 79.40(15) 2_755 1_455 ?
O12 Y2 C42 25.64(14) 1_455 1_455 ?
O10 Y2 C42 134.42(13) . 1_455 ?
O10 Y2 C35 99.88(13) 2_765 . ?
O8 Y2 C35 70.82(13) . . ?
O7 Y2 C35 76.67(13) 2_765 . ?
O11 Y2 C35 140.05(13) 1_455 . ?
O9 Y2 C35 24.47(12) . . ?
O15 Y2 C35 148.48(13) . . ?
N4 Y2 C35 95.04(15) 2_755 . ?
O12 Y2 C35 93.82(13) 1_455 . ?
O10 Y2 C35 25.02(11) . . ?
C42 Y2 C35 118.10(15) 1_455 . ?
O10 Y2 Y2 41.70(9) 2_765 2_765 ?
O8 Y2 Y2 65.12(8) . 2_765 ?
O7 Y2 Y2 68.02(8) 2_765 2_765 ?
O11 Y2 Y2 128.56(11) 1_455 2_765 ?
O9 Y2 Y2 82.68(9) . 2_765 ?
O15 Y2 Y2 110.27(10) . 2_765 ?
N4 Y2 Y2 139.71(11) 2_755 2_765 ?
O12 Y2 Y2 133.44(10) 1_455 2_765 ?
O10 Y2 Y2 33.42(7) . 2_765 ?
C42 Y2 Y2 138.21(11) 1_455 2_765 ?
C35 Y2 Y2 58.27(9) . 2_765 ?
C1 O1 Y1 168.6(3) . 2_766 ?
C1 O1 Y1 85.2(3) . . ?
Y1 O1 Y1 105.04(12) 2_766 . ?
C1 O2 Y1 103.2(3) . . ?
C8 O3 Y1 95.7(3) . 1_455 ?
C8 O4 Y1 88.8(3) . 1_455 ?
C18 O5 Y1 137.2(3) . . ?
C18 O6 Y1 132.8(3) . 2_766 ?
C25 O7 Y2 128.6(3) . 2_765 ?
C25 O8 Y2 140.1(3) . . ?
C35 O9 Y2 104.2(3) . . ?
C35 O10 Y2 167.0(3) . 2_765 ?
C35 O10 Y2 85.1(3) . . ?
Y2 O10 Y2 104.88(12) 2_765 . ?
C42 O11 Y2 99.9(3) . 1_655 ?
C42 O12 Y2 86.5(3) . 1_655 ?
C52 O15 Y2 135.9(4) . . ?
C15 N1 C16 106.3(5) . . ?
C15 N1 C12 126.4(5) . . ?
C16 N1 C12 126.9(5) . . ?
C15 N2 C17 105.1(4) . . ?
C15 N2 Y1 125.1(4) . 1_465 ?
C17 N2 Y1 128.9(3) . 1_465 ?
C32 N3 C33 106.6(4) . . ?
C32 N3 C28 125.4(5) . . ?
C33 N3 C28 128.0(5) . . ?
C32 N4 C34 104.4(4) . . ?
C32 N4 Y2 127.1(4) . 2_755 ?
C34 N4 Y2 128.5(3) . 2_755 ?
C49 N5 C50 107.4(5) . . ?
C49 N5 C46 125.4(5) . . ?
C50 N5 C46 127.2(5) . . ?
C49 N6 C51 104.5(6) . . ?
C52 N7 C53 120.8(5) . . ?
C52 N7 C54 121.3(6) . . ?
C53 N7 C54 117.7(5) . . ?
O1 C1 O2 121.4(4) . . ?
O1 C1 C2 119.7(4) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 Y1 69.5(3) . . ?
O2 C1 Y1 52.0(2) . . ?
C2 C1 Y1 170.3(3) . . ?
C3 C2 C7 120.0(5) . . ?
C3 C2 C1 118.9(4) . . ?
C7 C2 C1 121.1(4) . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C9 122.7(5) . . ?
C3 C4 C9 119.4(5) . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 C8 119.2(4) . . ?
C5 C6 C8 120.5(5) . . ?
C2 C7 C6 119.3(4) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O3 C8 O4 120.8(4) . . ?
O3 C8 C6 118.5(4) . . ?
O4 C8 C6 120.7(4) . . ?
O3 C8 Y1 57.3(2) . 1_455 ?
O4 C8 Y1 64.0(3) . 1_455 ?
C6 C8 Y1 170.6(4) . 1_455 ?
C10 C9 C14 110.4(7) . . ?
C10 C9 C4 125.6(6) . . ?
C14 C9 C4 123.6(6) . . ?
C9 C10 C11 124.9(8) . . ?
C9 C10 H10 117.6 . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C10 122.9(8) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C11 114.2(7) . . ?
C13 C12 N1 121.3(7) . . ?
C11 C12 N1 124.3(6) . . ?
C12 C13 C14 122.6(10) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 124.9(9) . . ?
C9 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
N2 C15 N1 112.4(5) . . ?
N2 C15 H15 123.8 . . ?
N1 C15 H15 123.8 . . ?
C17 C16 N1 106.0(5) . . ?
C17 C16 H16 127.0 . . ?
N1 C16 H16 127.0 . . ?
C16 C17 N2 110.1(5) . . ?
C16 C17 H17 124.9 . . ?
N2 C17 H17 124.9 . . ?
O6 C18 O5 127.0(5) . . ?
O6 C18 C19 118.0(4) . . ?
O5 C18 C19 115.0(4) . . ?
C20 C19 C24 119.9(4) . . ?
C20 C19 C18 121.0(5) . . ?
C24 C19 C18 119.0(4) . . ?
C19 C20 C21 121.5(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 117.1(4) . . ?
C20 C21 C31 121.9(5) . . ?
C22 C21 C31 121.0(4) . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 C25 121.0(4) . . ?
C22 C23 C25 119.3(4) . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
O8 C25 O7 125.8(4) . . ?
O8 C25 C23 115.9(4) . . ?
O7 C25 C23 118.2(4) . . ?
C31 C26 C27 122.5(6) . . ?
C31 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 N3 119.7(5) . . ?
C27 C28 N3 121.2(5) . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C26 115.6(5) . . ?
C30 C31 C21 121.7(5) . . ?
C26 C31 C21 122.7(5) . . ?
N4 C32 N3 112.5(5) . . ?
N4 C32 H32 123.8 . . ?
N3 C32 H32 123.8 . . ?
C34 C33 N3 105.1(5) . . ?
C34 C33 H33 127.5 . . ?
N3 C33 H33 127.5 . . ?
C33 C34 N4 111.5(5) . . ?
C33 C34 H34 124.3 . . ?
N4 C34 H34 124.3 . . ?
O10 C35 O9 121.2(4) . . ?
O10 C35 C36 119.4(4) . . ?
O9 C35 C36 119.4(4) . . ?
O10 C35 Y2 69.9(3) . . ?
O9 C35 Y2 51.4(2) . . ?
C36 C35 Y2 170.7(3) . . ?
C41 C36 C37 119.5(5) . . ?
C41 C36 C35 120.8(4) . . ?
C37 C36 C35 119.6(4) . . ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 117.7(5) . . ?
C37 C38 C43 121.0(5) . . ?
C39 C38 C43 121.3(5) . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 C42 120.2(5) . . ?
C39 C40 C42 120.1(5) . . ?
C40 C41 C36 120.5(5) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
O12 C42 O11 121.9(5) . . ?
O12 C42 C40 120.8(5) . . ?
O11 C42 C40 117.3(5) . . ?
O12 C42 Y2 67.9(3) . 1_655 ?
O11 C42 Y2 54.3(3) . 1_655 ?
C40 C42 Y2 169.5(4) . 1_655 ?
C44 C43 C48 113.9(7) . . ?
C44 C43 C38 122.9(6) . . ?
C48 C43 C38 123.0(6) . . ?
C43 C44 C45 122.9(8) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C46 C45 C44 122.8(8) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C47 115.3(7) . . ?
C45 C46 N5 122.9(6) . . ?
C47 C46 N5 121.4(6) . . ?
C46 C47 C48 121.1(8) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 123.5(8) . . ?
C43 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
N6 C49 N5 111.7(6) . . ?
N6 C49 H49 124.1 . . ?
N5 C49 H49 124.1 . . ?
C51 C50 N5 105.5(6) . . ?
C51 C50 H50 127.3 . . ?
N5 C50 H50 127.3 . . ?
C50 C51 N6 111.0(6) . . ?
C50 C51 H51 124.5 . . ?
N6 C51 H51 124.5 . . ?
O15 C52 N7 124.2(6) . . ?
O15 C52 H52 117.9 . . ?
N7 C52 H52 117.9 . . ?
N7 C53 H53A 108.7 . . ?
N7 C53 H53B 111.0 . . ?
H53A C53 H53B 109.4 . . ?
N7 C53 H53C 109.0 . . ?
H53A C53 H53C 108.9 . . ?
H53B C53 H53C 109.8 . . ?
N7 C54 H54A 108.1 . . ?
N7 C54 H54B 108.7 . . ?
H54A C54 H54B 109.7 . . ?
N7 C54 H54C 111.5 . . ?
H54A C54 H54C 109.6 . . ?
H54B C54 H54C 109.2 . . ?

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 150.0(14) 2_766 . . . ?
Y1 O1 C1 O2 -4.0(5) . . . . ?
Y1 O1 C1 C2 -29.3(19) 2_766 . . . ?
Y1 O1 C1 C2 176.7(4) . . . . ?
Y1 O1 C1 Y1 154.0(17) 2_766 . . . ?
Y1 O2 C1 O1 4.7(5) . . . . ?
Y1 O2 C1 C2 -175.9(4) . . . . ?
O1 C1 C2 C3 157.6(5) . . . . ?
O2 C1 C2 C3 -21.7(7) . . . . ?
O1 C1 C2 C7 -20.3(7) . . . . ?
O2 C1 C2 C7 160.4(5) . . . . ?
C7 C2 C3 C4 1.5(8) . . . . ?
C1 C2 C3 C4 -176.4(5) . . . . ?
C2 C3 C4 C5 -3.0(9) . . . . ?
C2 C3 C4 C9 173.1(5) . . . . ?
C3 C4 C5 C6 2.3(9) . . . . ?
C9 C4 C5 C6 -173.6(6) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C4 C5 C6 C8 -179.2(5) . . . . ?
C3 C2 C7 C6 0.7(8) . . . . ?
C1 C2 C7 C6 178.5(5) . . . . ?
C5 C6 C7 C2 -1.3(8) . . . . ?
C8 C6 C7 C2 177.7(5) . . . . ?
Y1 O3 C8 O4 8.5(5) 1_455 . . . ?
Y1 O3 C8 C6 -170.2(4) 1_455 . . . ?
Y1 O4 C8 O3 -8.0(5) 1_455 . . . ?
Y1 O4 C8 C6 170.7(4) 1_455 . . . ?
C7 C6 C8 O3 2.7(8) . . . . ?
C5 C6 C8 O3 -178.3(5) . . . . ?
C7 C6 C8 O4 -176.0(5) . . . . ?
C5 C6 C8 O4 3.0(8) . . . . ?
C5 C4 C9 C10 2.4(16) . . . . ?
C3 C4 C9 C10 -173.5(13) . . . . ?
C5 C4 C9 C14 175.2(13) . . . . ?
C3 C4 C9 C14 -0.6(15) . . . . ?
C14 C9 C10 C11 0(3) . . . . ?
C4 C9 C10 C11 173.5(17) . . . . ?
C9 C10 C11 C12 0(4) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C10 C11 C12 N1 -176.1(16) . . . . ?
C15 N1 C12 C13 -164.0(14) . . . . ?
C16 N1 C12 C13 8.4(17) . . . . ?
C15 N1 C12 C11 10.9(17) . . . . ?
C16 N1 C12 C11 -176.7(15) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
N1 C12 C13 C14 176.6(17) . . . . ?
C10 C9 C14 C13 1(3) . . . . ?
C4 C9 C14 C13 -173.2(18) . . . . ?
C12 C13 C14 C9 -1(4) . . . . ?
C17 N2 C15 N1 0.0(7) . . . . ?
Y1 N2 C15 N1 -170.3(4) 1_465 . . . ?
C16 N1 C15 N2 0.1(7) . . . . ?
C12 N1 C15 N2 173.7(5) . . . . ?
C15 N1 C16 C17 -0.1(7) . . . . ?
C12 N1 C16 C17 -173.7(6) . . . . ?
N1 C16 C17 N2 0.1(8) . . . . ?
C15 N2 C17 C16 -0.1(7) . . . . ?
Y1 N2 C17 C16 169.7(4) 1_465 . . . ?
Y1 O6 C18 O5 36.7(8) 2_766 . . . ?
Y1 O6 C18 C19 -145.8(4) 2_766 . . . ?
Y1 O5 C18 O6 -5.6(8) . . . . ?
Y1 O5 C18 C19 176.9(3) . . . . ?
O6 C18 C19 C20 -37.5(7) . . . . ?
O5 C18 C19 C20 140.2(5) . . . . ?
O6 C18 C19 C24 145.3(5) . . . . ?
O5 C18 C19 C24 -36.9(6) . . . . ?
C24 C19 C20 C21 2.5(8) . . . . ?
C18 C19 C20 C21 -174.7(5) . . . . ?
C19 C20 C21 C22 -3.2(8) . . . . ?
C19 C20 C21 C31 175.4(5) . . . . ?
C20 C21 C22 C23 1.2(8) . . . . ?
C31 C21 C22 C23 -177.4(5) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
C21 C22 C23 C25 177.0(5) . . . . ?
C22 C23 C24 C19 -2.4(7) . . . . ?
C25 C23 C24 C19 -177.7(4) . . . . ?
C20 C19 C24 C23 0.4(7) . . . . ?
C18 C19 C24 C23 177.7(4) . . . . ?
Y2 O8 C25 O7 29.1(9) . . . . ?
Y2 O8 C25 C23 -148.7(4) . . . . ?
Y2 O7 C25 O8 -49.6(7) 2_765 . . . ?
Y2 O7 C25 C23 128.2(4) 2_765 . . . ?
C24 C23 C25 O8 -171.6(5) . . . . ?
C22 C23 C25 O8 13.1(7) . . . . ?
C24 C23 C25 O7 10.4(7) . . . . ?
C22 C23 C25 O7 -164.9(5) . . . . ?
C31 C26 C27 C28 0.5(12) . . . . ?
C26 C27 C28 C29 -3.7(12) . . . . ?
C26 C27 C28 N3 176.6(7) . . . . ?
C32 N3 C28 C29 29.7(10) . . . . ?
C33 N3 C28 C29 -153.5(8) . . . . ?
C32 N3 C28 C27 -150.6(7) . . . . ?
C33 N3 C28 C27 26.2(10) . . . . ?
C27 C28 C29 C30 4.1(14) . . . . ?
N3 C28 C29 C30 -176.1(8) . . . . ?
C28 C29 C30 C31 -1.4(16) . . . . ?
C29 C30 C31 C26 -1.7(14) . . . . ?
C29 C30 C31 C21 177.0(8) . . . . ?
C27 C26 C31 C30 2.2(12) . . . . ?
C27 C26 C31 C21 -176.5(7) . . . . ?
C20 C21 C31 C30 165.0(7) . . . . ?
C22 C21 C31 C30 -16.5(10) . . . . ?
C20 C21 C31 C26 -16.4(9) . . . . ?
C22 C21 C31 C26 162.1(6) . . . . ?
C34 N4 C32 N3 0.7(7) . . . . ?
Y2 N4 C32 N3 -177.1(4) 2_755 . . . ?
C33 N3 C32 N4 0.2(7) . . . . ?
C28 N3 C32 N4 177.6(5) . . . . ?
C32 N3 C33 C34 -1.1(7) . . . . ?
C28 N3 C33 C34 -178.4(6) . . . . ?
N3 C33 C34 N4 1.6(7) . . . . ?
C32 N4 C34 C33 -1.4(7) . . . . ?
Y2 N4 C34 C33 176.4(4) 2_755 . . . ?
Y2 O10 C35 O9 141.6(12) 2_765 . . . ?
Y2 O10 C35 O9 0.9(5) . . . . ?
Y2 O10 C35 C36 -38.3(17) 2_765 . . . ?
Y2 O10 C35 C36 -178.9(4) . . . . ?
Y2 O10 C35 Y2 140.7(15) 2_765 . . . ?
Y2 O9 C35 O10 -1.1(5) . . . . ?
Y2 O9 C35 C36 178.7(4) . . . . ?
O10 C35 C36 C41 -34.9(7) . . . . ?
O9 C35 C36 C41 145.2(5) . . . . ?
O10 C35 C36 C37 144.7(5) . . . . ?
O9 C35 C36 C37 -35.2(7) . . . . ?
C41 C36 C37 C38 -0.1(8) . . . . ?
C35 C36 C37 C38 -179.7(5) . . . . ?
C36 C37 C38 C39 -3.0(8) . . . . ?
C36 C37 C38 C43 178.2(5) . . . . ?
C37 C38 C39 C40 3.4(8) . . . . ?
C43 C38 C39 C40 -177.9(5) . . . . ?
C38 C39 C40 C41 -0.5(8) . . . . ?
C38 C39 C40 C42 179.0(5) . . . . ?
C39 C40 C41 C36 -2.8(8) . . . . ?
C42 C40 C41 C36 177.8(5) . . . . ?
C37 C36 C41 C40 3.1(8) . . . . ?
C35 C36 C41 C40 -177.3(5) . . . . ?
Y2 O12 C42 O11 -6.2(5) 1_655 . . . ?
Y2 O12 C42 C40 173.5(4) 1_655 . . . ?
Y2 O11 C42 O12 7.1(6) 1_655 . . . ?
Y2 O11 C42 C40 -172.6(4) 1_655 . . . ?
C41 C40 C42 O12 -167.1(5) . . . . ?
C39 C40 C42 O12 13.5(8) . . . . ?
C41 C40 C42 O11 12.6(7) . . . . ?
C39 C40 C42 O11 -166.8(5) . . . . ?
C41 C40 C42 Y2 -23(2) . . . 1_655 ?
C39 C40 C42 Y2 158.0(18) . . . 1_655 ?
C37 C38 C43 C44 -15.6(14) . . . . ?
C39 C38 C43 C44 165.7(12) . . . . ?
C37 C38 C43 C48 159.2(9) . . . . ?
C39 C38 C43 C48 -19.6(12) . . . . ?
C48 C43 C44 C45 5(2) . . . . ?
C38 C43 C44 C45 -179.3(16) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C45 C46 C47 -5(3) . . . . ?
C44 C45 C46 N5 -177.7(16) . . . . ?
C49 N5 C46 C45 3.6(17) . . . . ?
C50 N5 C46 C45 -174.8(14) . . . . ?
C49 N5 C46 C47 -168.1(10) . . . . ?
C50 N5 C46 C47 13.5(14) . . . . ?
C45 C46 C47 C48 8(2) . . . . ?
N5 C46 C47 C48 -179.7(11) . . . . ?
C44 C43 C48 C47 -3(2) . . . . ?
C38 C43 C48 C47 -178.1(12) . . . . ?
C46 C47 C48 C43 -4(2) . . . . ?
C51 N6 C49 N5 1.2(10) . . . . ?
C50 N5 C49 N6 -0.6(10) . . . . ?
C46 N5 C49 N6 -179.2(7) . . . . ?
C49 N5 C50 C51 -0.4(9) . . . . ?
C46 N5 C50 C51 178.3(7) . . . . ?
N5 C50 C51 N6 1.1(10) . . . . ?
C49 N6 C51 C50 -1.4(10) . . . . ?
Y2 O15 C52 N7 161.6(4) . . . . ?
C53 N7 C52 O15 -3.6(9) . . . . ?
C54 N7 C52 O15 -179.3(6) . . . . ?

_refine_diff_density_max         1.576
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-2



