# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2123707'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H69 Dy2 N4 O25 Zn2'
_chemical_formula_weight         1749.97

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   24.5331(14)
_cell_length_b                   12.5457(7)
_cell_length_c                   22.6949(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.551(2)
_cell_angle_gamma                90
_cell_volume                     6695.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    508
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             3492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.998
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80722
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9035
_reflns_number_gt                7812
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0105P)²+28.5633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9035
_refine_ls_number_parameters     473
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.004
_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
Dy1 Dy 0.64144(2) 0.65758(2) 0.40932(2) 0.01478(3) Uani 1 1 d . . . . .
Zn1 Zn 0.71042(2) 0.85297(2) 0.50640(2) 0.01401(6) Uani 1 1 d . . . . .
O1 O 0.76655(7) 0.90746(13) 0.58861(8) 0.0157(3) Uani 1 1 d . . . . .
O2 O 0.67330(7) 0.82754(13) 0.41424(7) 0.0159(3) Uani 1 1 d . . . . .
O3 O 0.64760(8) 0.73998(14) 0.30836(8) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.70514(7) 0.68840(13) 0.50938(7) 0.0137(3) Uani 1 1 d . . . . .
O5 O 0.61263(8) 0.51939(14) 0.34880(8) 0.0196(4) Uani 1 1 d . . . . .
O6 O 0.58078(8) 0.41804(16) 0.24346(9) 0.0243(4) Uani 1 1 d . . . . .
O7 O 0.54735(10) 0.7077(2) 0.35153(11) 0.0413(6) Uani 1 1 d D . . . .
O8 O 0.63353(8) 0.86796(15) 0.52948(9) 0.0220(4) Uani 1 1 d . . . . .
O9 O 0.58814(8) 0.72933(15) 0.47420(9) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.71216(9) 1.01329(16) 0.48571(9) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.64029(9) 0.50865(17) 0.47913(10) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.75385(10) 1.01018(19) 0.59441(11) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.76522(11) 1.0603(2) 0.65189(11) 0.0195(5) Uani 1 1 d . . . . .
H2 H 0.783438 1.021487 0.688103 0.023 Uiso 1 1 calc R U . . .
C3 C 0.75019(12) 1.1655(2) 0.65638(12) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.757854 1.197687 0.695790 0.027 Uiso 1 1 calc R U . . .
C4 C 0.72405(12) 1.2252(2) 0.60434(12) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.713786 1.297341 0.608116 0.028 Uiso 1 1 calc R U . . .
C5 C 0.71315(12) 1.1779(2) 0.54680(12) 0.0215(5) Uani 1 1 d . . . . .
H5 H 0.696039 1.218397 0.510910 0.026 Uiso 1 1 calc R U . . .
C6 C 0.72724(11) 1.07126(19) 0.54149(11) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.70080(11) 1.0580(2) 0.43255(11) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.704220 1.133354 0.431622 0.022 Uiso 1 1 calc R U . . .
C8 C 0.68325(11) 1.0032(2) 0.37406(11) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.67100(10) 0.8935(2) 0.36793(11) 0.0160(5) Uani 1 1 d . . . . .
C10 C 0.65575(11) 0.8496(2) 0.30826(11) 0.0175(5) Uani 1 1 d . . . . .
C11 C 0.65156(12) 0.9101(2) 0.25674(12) 0.0217(5) Uani 1 1 d . . . . .
H11 H 0.641031 0.877813 0.217245 0.026 Uiso 1 1 calc R U . . .
C12 C 0.66293(12) 1.0206(2) 0.26263(12) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.67848(11) 1.0643(2) 0.32074(11) 0.0195(5) Uani 1 1 d . . . . .
H13 H 0.686299 1.138477 0.325026 0.023 Uiso 1 1 calc R U . . .
C14 C 0.63571(15) 0.6863(2) 0.25088(13) 0.0325(7) Uani 1 1 d . . . . .
H14A H 0.600496 0.714488 0.223012 0.049 Uiso 1 1 calc R U . . .
H14B H 0.631276 0.609811 0.257122 0.049 Uiso 1 1 calc R U . . .
H14C H 0.667155 0.697457 0.232918 0.049 Uiso 1 1 calc R U . . .
C15 C 0.65759(15) 1.0882(2) 0.20618(13) 0.0323(7) Uani 1 1 d . . . . .
H15A H 0.664712 1.162997 0.218346 0.048 Uiso 1 1 calc R U . . .
H15B H 0.619161 1.080904 0.178146 0.048 Uiso 1 1 calc R U . . .
H15C H 0.685445 1.064473 0.185431 0.048 Uiso 1 1 calc R U . . .
C16 C 0.69109(11) 0.63622(19) 0.55549(11) 0.0170(5) Uani 1 1 d . . . . .
C17 C 0.70782(11) 0.6754(2) 0.61558(12) 0.0194(5) Uani 1 1 d . . . . .
H17 H 0.727242 0.741597 0.624229 0.023 Uiso 1 1 calc R U . . .
C18 C 0.69610(12) 0.6176(2) 0.66262(12) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.708720 0.643552 0.703597 0.028 Uiso 1 1 calc R U . . .
C19 C 0.66615(12) 0.5224(2) 0.65056(13) 0.0251(6) Uani 1 1 d . . . . .
H19 H 0.658982 0.482799 0.683247 0.030 Uiso 1 1 calc R U . . .
C20 C 0.64676(12) 0.4854(2) 0.59077(12) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.624633 0.422076 0.582269 0.027 Uiso 1 1 calc R U . . .
C21 C 0.65956(11) 0.5406(2) 0.54264(11) 0.0181(5) Uani 1 1 d . . . . .
C22 C 0.62418(11) 0.4113(2) 0.46626(12) 0.0204(5) Uani 1 1 d . . . . .
H22 H 0.625783 0.366081 0.500302 0.025 Uiso 1 1 calc R U . . .
C23 C 0.60400(11) 0.3630(2) 0.40613(12) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.60102(11) 0.4182(2) 0.35092(12) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.58346(11) 0.3583(2) 0.29541(12) 0.0204(5) Uani 1 1 d . . . . .
C26 C 0.56902(11) 0.2523(2) 0.29501(13) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.558698 0.214505 0.257181 0.027 Uiso 1 1 calc R U . . .
C27 C 0.56925(11) 0.1987(2) 0.34977(14) 0.0232(6) Uani 1 1 d . . . . .
C28 C 0.58713(11) 0.2544(2) 0.40397(13) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.588268 0.219017 0.441316 0.026 Uiso 1 1 calc R U . . .
C29 C 0.55953(13) 0.3656(2) 0.18495(13) 0.0294(6) Uani 1 1 d . . . . .
H29A H 0.585853 0.308844 0.181432 0.044 Uiso 1 1 calc R U . . .
H29B H 0.556184 0.417508 0.151828 0.044 Uiso 1 1 calc R U . . .
H29C H 0.522085 0.334857 0.181779 0.044 Uiso 1 1 calc R U . . .
C30 C 0.54718(13) 0.0860(2) 0.34732(15) 0.0297(6) Uani 1 1 d . . . . .
H30A H 0.559784 0.054265 0.388422 0.044 Uiso 1 1 calc R U . . .
H30B H 0.561888 0.043957 0.318820 0.044 Uiso 1 1 calc R U . . .
H30C H 0.505527 0.086741 0.333123 0.044 Uiso 1 1 calc R U . . .
C31 C 0.59211(11) 0.8041(2) 0.51280(12) 0.0224(5) Uani 1 1 d . . . . .
C32 C 0.54365(14) 0.8182(3) 0.54097(16) 0.0410(8) Uani 1 1 d . . . . .
H32A H 0.557347 0.855977 0.580199 0.061 Uiso 1 1 calc R U . . .
H32B H 0.528983 0.748081 0.547990 0.061 Uiso 1 1 calc R U . . .
H32C H 0.513217 0.859526 0.512967 0.061 Uiso 1 1 calc R U . . .
H7A H 0.5301(15) 0.676(3) 0.3199(11) 0.051(12) Uiso 1 1 d D . . . .
H7B H 0.5242(16) 0.742(3) 0.364(2) 0.073(16) Uiso 1 1 d D . . . .
H10C H 0.4269(16) 0.907(3) 0.423(3) 0.110 Uiso 1 1 d D U . . .
H20B H 0.525(3) 0.647(5) 0.454(3) 0.16(3) Uiso 1 1 d D . . . .
H10B H 0.398705 1.002300 0.444300 0.23(4) Uiso 1 1 d D . . . .
H20A H 0.513956 0.578873 0.497375 0.18(4) Uiso 1 1 d D . . . .
O100 O 0.39876(12) 0.9274(2) 0.43441(16) 0.0563(8) Uani 1 1 d D . . . .
O200 O 0.49570(14) 0.5871(3) 0.4584(2) 0.0762(11) Uani 1 1 d . . . . .
O300 O 0.500000 0.5825(3) 0.250000 0.0281(6) Uani 1 2 d S T P . .
O400 O 0.45198(16) 0.7656(4) 0.38685(18) 0.0492(11) Uani 0.65 1 d . . P A 1
O401 O 0.4732(4) 0.8572(9) 0.3677(5) 0.076(3) Uani 0.35 1 d . . P B 2
H30D H 0.5240(15) 0.547(3) 0.2494(19) 0.042(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.1998(18) . ?
Dy1 O2 2.2628(17) . ?
Dy1 O1 2.3880(17) 7_666 ?
Dy1 O7 2.392(2) . ?
Dy1 O4 2.3930(17) . ?
Dy1 O9 2.4054(18) . ?
Dy1 N2 2.455(2) . ?
Dy1 O3 2.5572(18) . ?
Dy1 Zn1 3.4063(3) . ?
Zn1 O2 2.0544(16) . ?
Zn1 N1 2.069(2) . ?
Zn1 O4 2.0711(17) . ?
Zn1 O1 2.0929(17) . ?
Zn1 O8 2.1051(18) . ?
Zn1 O4 2.2609(17) 7_666 ?
O1 C1 1.341(3) . ?
O2 C9 1.326(3) . ?
O3 C10 1.389(3) . ?
O3 C14 1.423(3) . ?
O4 C16 1.359(3) . ?
O5 C24 1.305(3) . ?
O6 C25 1.383(3) . ?
O6 C29 1.440(3) . ?
O7 H7A 0.827(10) . ?
O7 H7B 0.827(10) . ?
O8 C31 1.265(3) . ?
O9 C31 1.268(3) . ?
N1 C7 1.287(3) . ?
N1 C6 1.415(3) . ?
N2 C22 1.292(3) . ?
N2 C21 1.440(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.447(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(3) . ?
C8 C13 1.409(3) . ?
C9 C10 1.410(3) . ?
C10 C11 1.373(4) . ?
C11 C12 1.412(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(4) . ?
C12 C15 1.511(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(3) . ?
C16 C21 1.412(3) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.446(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 C28 1.421(3) . ?
C24 C25 1.424(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.412(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(4) . ?
C27 C30 1.509(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O100 H10C 0.841(18) . ?
O100 H10B 0.967(3) . ?
O200 H20B 1.06(5) . ?
O200 H20A 0.877(5) . ?
O300 H30D 0.74(3) . ?
O300 H30D 0.74(3) 2_655 ?

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
O5 Dy1 O2 144.94(6) . . ?
O5 Dy1 O1 82.93(6) . 7_666 ?
O2 Dy1 O1 90.56(6) . 7_666 ?
O5 Dy1 O7 77.10(8) . . ?
O2 Dy1 O7 92.58(8) . . ?
O1 Dy1 O7 149.31(7) 7_666 . ?
O5 Dy1 O4 136.61(6) . . ?
O2 Dy1 O4 71.21(6) . . ?
O1 Dy1 O4 71.25(6) 7_666 . ?
O7 Dy1 O4 138.18(7) . . ?
O5 Dy1 O9 122.90(7) . . ?
O2 Dy1 O9 81.81(6) . . ?
O1 Dy1 O9 142.33(6) 7_666 . ?
O7 Dy1 O9 68.23(7) . . ?
O4 Dy1 O9 71.37(6) . . ?
O5 Dy1 N2 75.07(7) . . ?
O2 Dy1 N2 138.82(6) . . ?
O1 Dy1 N2 84.95(6) 7_666 . ?
O7 Dy1 N2 111.55(9) . . ?
O4 Dy1 N2 68.60(6) . . ?
O9 Dy1 N2 77.38(7) . . ?
O5 Dy1 O3 81.35(6) . . ?
O2 Dy1 O3 63.61(6) . . ?
O1 Dy1 O3 81.89(6) 7_666 . ?
O7 Dy1 O3 72.32(8) . . ?
O4 Dy1 O3 126.57(6) . . ?
O9 Dy1 O3 125.34(6) . . ?
N2 Dy1 O3 154.21(6) . . ?
O5 Dy1 Zn1 169.46(5) . . ?
O2 Dy1 Zn1 35.80(4) . . ?
O1 Dy1 Zn1 86.59(4) 7_666 . ?
O7 Dy1 Zn1 112.92(6) . . ?
O4 Dy1 Zn1 36.88(4) . . ?
O9 Dy1 Zn1 65.88(5) . . ?
N2 Dy1 Zn1 103.02(5) . . ?
O3 Dy1 Zn1 98.24(4) . . ?
O2 Zn1 N1 87.23(7) . . ?
O2 Zn1 O4 82.22(7) . . ?
N1 Zn1 O4 169.19(7) . . ?
O2 Zn1 O1 161.18(7) . . ?
N1 Zn1 O1 80.44(7) . . ?
O4 Zn1 O1 109.14(7) . . ?
O2 Zn1 O8 95.64(7) . . ?
N1 Zn1 O8 92.73(8) . . ?
O4 Zn1 O8 90.69(7) . . ?
O1 Zn1 O8 99.07(7) . . ?
O2 Zn1 O4 87.91(6) . 7_666 ?
N1 Zn1 O4 96.21(7) . 7_666 ?
O4 Zn1 O4 81.08(7) . 7_666 ?
O1 Zn1 O4 79.42(6) . 7_666 ?
O8 Zn1 O4 170.54(7) . 7_666 ?
O2 Zn1 Dy1 40.11(5) . . ?
N1 Zn1 Dy1 126.26(6) . . ?
O4 Zn1 Dy1 43.90(5) . . ?
O1 Zn1 Dy1 153.01(5) . . ?
O8 Zn1 Dy1 84.83(5) . . ?
O4 Zn1 Dy1 92.35(4) 7_666 . ?
C1 O1 Zn1 106.81(14) . . ?
C1 O1 Dy1 124.82(15) . 7_666 ?
Zn1 O1 Dy1 106.50(7) . 7_666 ?
C9 O2 Zn1 128.06(15) . . ?
C9 O2 Dy1 127.78(15) . . ?
Zn1 O2 Dy1 104.08(7) . . ?
C10 O3 C14 117.3(2) . . ?
C10 O3 Dy1 116.54(14) . . ?
C14 O3 Dy1 125.52(16) . . ?
C16 O4 Zn1 122.49(15) . . ?
C16 O4 Zn1 117.13(14) . 7_666 ?
Zn1 O4 Zn1 98.92(7) . 7_666 ?
C16 O4 Dy1 114.36(14) . . ?
Zn1 O4 Dy1 99.21(6) . . ?
Zn1 O4 Dy1 101.10(6) 7_666 . ?
C24 O5 Dy1 141.11(17) . . ?
C25 O6 C29 117.1(2) . . ?
Dy1 O7 H7A 122(3) . . ?
Dy1 O7 H7B 127(3) . . ?
H7A O7 H7B 109(4) . . ?
C31 O8 Zn1 124.72(17) . . ?
C31 O9 Dy1 138.73(17) . . ?
C7 N1 C6 123.1(2) . . ?
C7 N1 Zn1 128.58(18) . . ?
C6 N1 Zn1 108.28(15) . . ?
C22 N2 C21 118.8(2) . . ?
C22 N2 Dy1 129.27(18) . . ?
C21 N2 Dy1 111.89(15) . . ?
O1 C1 C2 122.1(2) . . ?
O1 C1 C6 120.0(2) . . ?
C2 C1 C6 117.9(2) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 N1 124.2(2) . . ?
C5 C6 C1 120.7(2) . . ?
N1 C6 C1 114.8(2) . . ?
N1 C7 C8 125.5(2) . . ?
N1 C7 H7 117.2 . . ?
C8 C7 H7 117.2 . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 123.7(2) . . ?
C13 C8 C7 117.4(2) . . ?
O2 C9 C8 124.9(2) . . ?
O2 C9 C10 117.2(2) . . ?
C8 C9 C10 117.9(2) . . ?
C11 C10 O3 125.0(2) . . ?
C11 C10 C9 122.4(2) . . ?
O3 C10 C9 112.6(2) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 118.3(2) . . ?
C13 C12 C15 121.5(2) . . ?
C11 C12 C15 120.2(2) . . ?
C12 C13 C8 122.6(2) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C17 120.9(2) . . ?
O4 C16 C21 119.6(2) . . ?
C17 C16 C21 119.5(2) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 N2 124.0(2) . . ?
C16 C21 N2 116.6(2) . . ?
N2 C22 C23 127.6(2) . . ?
N2 C22 H22 116.2 . . ?
C23 C22 H22 116.2 . . ?
C24 C23 C28 119.9(2) . . ?
C24 C23 C22 123.2(2) . . ?
C28 C23 C22 116.9(2) . . ?
O5 C24 C23 123.5(2) . . ?
O5 C24 C25 119.6(2) . . ?
C23 C24 C25 116.8(2) . . ?
C26 C25 O6 124.6(2) . . ?
C26 C25 C24 121.9(3) . . ?
O6 C25 C24 113.4(2) . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 117.8(2) . . ?
C28 C27 C30 121.9(3) . . ?
C26 C27 C30 120.2(3) . . ?
C27 C28 C23 122.3(3) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 O9 124.9(2) . . ?
O8 C31 C32 117.4(3) . . ?
O9 C31 C32 117.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H10C O100 H10B 115(3) . . ?
H20B O200 H20A 91(3) . . ?
H30D O300 H30D 106(6) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O300 0.827(10) 1.939(13) 2.758(3) 170(4) . yes
O7 H7B O400^a 0.827(10) 2.00(2) 2.777(4) 156(5) . yes
O7 H7B O401^b 0.827(10) 1.93(2) 2.709(9) 157(5) . yes
C14 H14A O400^a 0.98 2.54 3.400(5) 146.3 2_655 yes
C14 H14B O5 0.98 2.52 3.218(4) 127.8 . yes
C17 H17 O1 0.95 2.52 3.381(3) 150.5 . yes
O100 H10B O8 0.967(3) 1.9741(18) 2.875(3) 154.05(16) 5_676 yes
O200 H20B O9 1.06(5) 1.81(7) 2.827(3) 159(5) . yes
O200 H20A O200 0.877(5) 2.353(4) 2.857(8) 116.8(2) 5_666 yes
O300 H30D O6 0.74(3) 2.16(3) 2.893(3) 168(4) . yes
C14 H14A O400^a 0.98 2.54 3.400(5) 146.3 2_655 yes
C14 H14B O5 0.98 2.52 3.218(4) 127.8 . yes
C17 H17 O1 0.95 2.52 3.381(3) 150.5 . yes
O7 H7A O300 0.827(10) 1.939(13) 2.758(3) 170(4) . yes
O7 H7B O400^a 0.827(10) 2.00(2) 2.777(4) 156(5) . yes
O7 H7B O401^b 0.827(10) 1.93(2) 2.709(9) 157(5) . yes
O100 H10B O8 0.967(3) 1.9741(18) 2.875(3) 154.05(16) 5_676 yes
O200 H20B O9 1.06(5) 1.81(7) 2.827(3) 159(5) . yes
O200 H20A O200 0.877(5) 2.353(4) 2.857(8) 116.8(2) 5_666 yes
O300 H30D O6 0.74(3) 2.16(3) 2.893(3) 168(4) . yes

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2123705'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H15 N O3'
_chemical_formula_weight         257.28

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2508(6)
_cell_length_b                   9.3792(4)
_cell_length_c                   19.5878(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2618.13(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    430
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62816
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         29.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3526
_reflns_number_gt                2420
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0547P)²+0.8576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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
O3 O 0.97611(7) 0.56603(11) 0.20213(5) 0.0310(2) Uani 1 1 d . . . . .
O1 O 0.88531(6) 0.25595(10) 0.29945(5) 0.0316(2) Uani 1 1 d . . . . .
O2 O 0.87043(7) 0.07516(11) 0.40270(5) 0.0371(3) Uani 1 1 d . . . . .
N1 N 0.80617(8) 0.44880(12) 0.22134(6) 0.0250(2) Uani 1 1 d . . . . .
C11 C 0.90581(9) 0.61581(14) 0.16268(7) 0.0261(3) Uani 1 1 d . . . . .
C12 C 0.91785(10) 0.72391(15) 0.11456(7) 0.0315(3) Uani 1 1 d . . . . .
H12 H 0.978313 0.764077 0.107670 0.038 Uiso 1 1 calc R U . . .
C13 C 0.84250(11) 0.77308(16) 0.07681(7) 0.0350(3) Uani 1 1 d . . . . .
H13 H 0.851458 0.847280 0.044441 0.042 Uiso 1 1 calc R U . . .
C14 C 0.75379(11) 0.71466(16) 0.08591(7) 0.0352(3) Uani 1 1 d . . . . .
H14 H 0.702139 0.749022 0.060042 0.042 Uiso 1 1 calc R U . . .
C15 C 0.74113(10) 0.60647(15) 0.13272(7) 0.0308(3) Uani 1 1 d . . . . .
H15 H 0.680684 0.565492 0.138484 0.037 Uiso 1 1 calc R U . . .
C10 C 0.81615(9) 0.55670(14) 0.17165(7) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.72678(9) 0.40275(14) 0.24706(7) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.670264 0.444977 0.231152 0.032 Uiso 1 1 calc R U . . .
C6 C 0.71996(9) 0.29502(14) 0.29662(7) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.80244(9) 0.22827(14) 0.32264(7) 0.0259(3) Uani 1 1 d . . . . .
C2 C 0.78834(10) 0.12774(14) 0.37708(7) 0.0284(3) Uani 1 1 d . . . . .
C3 C 0.69993(10) 0.09060(15) 0.39819(7) 0.0326(3) Uani 1 1 d . . . . .
H3 H 0.693048 0.020845 0.432995 0.039 Uiso 1 1 calc R U . . .
C4 C 0.61858(10) 0.15336(16) 0.36952(8) 0.0348(3) Uani 1 1 d . . . . .
C5 C 0.62916(9) 0.25503(15) 0.32049(8) 0.0306(3) Uani 1 1 d . . . . .
H5 H 0.575192 0.300048 0.301894 0.037 Uiso 1 1 calc R U . . .
C7 C 0.86403(13) -0.02359(17) 0.45787(8) 0.0418(4) Uani 1 1 d . . . . .
H7A H 0.834136 0.022791 0.497074 0.063 Uiso 1 1 calc R U . . .
H7B H 0.927111 -0.055435 0.470684 0.063 Uiso 1 1 calc R U . . .
H7C H 0.826438 -0.105969 0.443760 0.063 Uiso 1 1 calc R U . . .
C8 C 0.52245(12) 0.1073(2) 0.39363(11) 0.0557(5) Uani 1 1 d . . . . .
H8A H 0.475011 0.172982 0.375663 0.084 Uiso 1 1 calc R U . . .
H8B H 0.520604 0.108462 0.443636 0.084 Uiso 1 1 calc R U . . .
H8C H 0.509440 0.010604 0.377203 0.084 Uiso 1 1 calc R U . . .
H1 H 0.8590(13) 0.4081(19) 0.2403(9) 0.048(5) Uiso 1 1 d . . . . .
H3O H 1.0300(15) 0.624(2) 0.1988(11) 0.073(7) Uiso 1 1 d . . . . .


_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
O3 C11 1.3487(16) . ?
O3 H3O 0.94(2) . ?
O1 C1 1.2917(15) . ?
O2 C2 1.3652(17) . ?
O2 C7 1.4261(17) . ?
N1 C9 1.3116(17) . ?
N1 C10 1.4114(17) . ?
N1 H1 0.922(18) . ?
C11 C12 1.3949(19) . ?
C11 C10 1.4038(18) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C10 1.3936(18) . ?
C15 H15 0.9500 . ?
C9 C6 1.4046(19) . ?
C9 H9 0.9500 . ?
C6 C1 1.4259(18) . ?
C6 C5 1.4260(18) . ?
C1 C2 1.4375(19) . ?
C2 C3 1.3710(19) . ?
C3 C4 1.416(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(2) . ?
C4 C8 1.512(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C11 O3 H3O 111.4(13) . . ?
C2 O2 C7 117.28(12) . . ?
C9 N1 C10 126.01(11) . . ?
C9 N1 H1 114.4(11) . . ?
C10 N1 H1 119.5(11) . . ?
O3 C11 C12 123.18(12) . . ?
O3 C11 C10 117.88(12) . . ?
C12 C11 C10 118.93(12) . . ?
C13 C12 C11 120.54(13) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.42(13) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.63(14) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 120.64(14) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C15 C10 C11 119.83(12) . . ?
C15 C10 N1 122.70(12) . . ?
C11 C10 N1 117.47(11) . . ?
N1 C9 C6 124.20(12) . . ?
N1 C9 H9 117.9 . . ?
C6 C9 H9 117.9 . . ?
C9 C6 C1 120.39(12) . . ?
C9 C6 C5 118.59(12) . . ?
C1 C6 C5 121.02(12) . . ?
O1 C1 C6 122.66(12) . . ?
O1 C1 C2 121.37(12) . . ?
C6 C1 C2 115.97(12) . . ?
O2 C2 C3 125.79(13) . . ?
O2 C2 C1 112.95(11) . . ?
C3 C2 C1 121.25(13) . . ?
C2 C3 C4 121.80(13) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.69(13) . . ?
C5 C4 C8 121.37(15) . . ?
C3 C4 C8 119.94(14) . . ?
C4 C5 C6 121.05(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2123704'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.17

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.8905(3)
_cell_length_b                   10.3802(3)
_cell_length_c                   17.6535(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1629.16(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    534
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.12

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18411
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         29.149
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2188
_reflns_number_gt                1728
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0604P)²+0.5477P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2188
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
O2 O 0.39831(10) 0.30910(8) 0.71248(5) 0.0256(2) Uani 1 1 d . . . . .
O1 O 0.57074(10) 0.45878(9) 0.62869(5) 0.0268(2) Uani 1 1 d . . . . .
O3 O 0.58823(11) 0.66348(10) 0.54021(6) 0.0362(3) Uani 1 1 d . . . . .
C2 C 0.32581(13) 0.39917(10) 0.66931(6) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.42002(13) 0.47913(11) 0.62597(6) 0.0204(3) Uani 1 1 d . . . . .
C6 C 0.35470(14) 0.57670(11) 0.58197(6) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.19779(15) 0.59162(12) 0.57942(7) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.155087 0.657387 0.548792 0.031 Uiso 1 1 calc R U . . .
C4 C 0.10511(14) 0.51198(13) 0.62084(7) 0.0256(3) Uani 1 1 d . . . . .
C3 C 0.17144(13) 0.41627(11) 0.66646(7) 0.0230(3) Uani 1 1 d . . . . .
H6 H 0.108608 0.362001 0.696062 0.028 Uiso 1 1 calc R U . . .
C7 C 0.30563(16) 0.23131(12) 0.76086(7) 0.0294(3) Uani 1 1 d . . . . .
H7A H 0.249571 0.286996 0.795678 0.044 Uiso 1 1 calc R U . . .
H7B H 0.369209 0.172211 0.789997 0.044 Uiso 1 1 calc R U . . .
H7C H 0.234839 0.181609 0.729930 0.044 Uiso 1 1 calc R U . . .
C9 C 0.44960(17) 0.66635(12) 0.54026(7) 0.0302(3) Uani 1 1 d . . . . .
H8 H 0.401502 0.731362 0.511143 0.036 Uiso 1 1 calc R U . . .
C8 C -0.06357(16) 0.52708(17) 0.61981(9) 0.0383(4) Uani 1 1 d . . . . .
H8A H -0.089499 0.613882 0.602317 0.057 Uiso 1 1 calc R U . . .
H8B H -0.103343 0.513973 0.671005 0.057 Uiso 1 1 calc R U . . .
H8C H -0.107479 0.463191 0.585437 0.057 Uiso 1 1 calc R U . . .
H1 H 0.608(2) 0.5206(18) 0.5976(10) 0.045(5) Uiso 1 1 d . . . . .


_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
O2 C2 1.3677(14) . ?
O2 C7 1.4353(15) . ?
O1 C1 1.3574(14) . ?
O1 H1 0.907(19) . ?
O3 C9 1.2328(17) . ?
C2 C3 1.3848(16) . ?
C2 C1 1.4057(16) . ?
C1 C6 1.4022(16) . ?
C6 C5 1.4043(18) . ?
C6 C9 1.4560(17) . ?
C5 C4 1.3773(18) . ?
C5 H4 0.9500 . ?
C4 C3 1.4083(17) . ?
C4 C8 1.5078(18) . ?
C3 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H8 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C2 O2 C7 116.46(9) . . ?
C1 O1 H1 103.1(11) . . ?
O2 C2 C3 125.10(11) . . ?
O2 C2 C1 115.22(10) . . ?
C3 C2 C1 119.67(11) . . ?
O1 C1 C6 122.74(11) . . ?
O1 C1 C2 118.49(10) . . ?
C6 C1 C2 118.77(11) . . ?
C1 C6 C5 120.58(11) . . ?
C1 C6 C9 120.12(12) . . ?
C5 C6 C9 119.27(11) . . ?
C4 C5 C6 120.74(11) . . ?
C4 C5 H4 119.6 . . ?
C6 C5 H4 119.6 . . ?
C5 C4 C3 118.46(12) . . ?
C5 C4 C8 121.75(12) . . ?
C3 C4 C8 119.78(12) . . ?
C2 C3 C4 121.75(11) . . ?
C2 C3 H6 119.1 . . ?
C4 C3 H6 119.1 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C9 C6 124.35(12) . . ?
O3 C9 H8 117.8 . . ?
C6 C9 H8 117.8 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2123706'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H88 Dy4 N6 O23'
_chemical_formula_weight         2271.66

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.3608(4)
_cell_length_b                   20.9814(6)
_cell_length_c                   30.9223(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9317.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    592
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.16

_exptl_crystal_description       Block
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             4472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.244
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            188237
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10330
_reflns_number_gt                8556
_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.
 
 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.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0178P)²+32.1327P] 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         10330
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.002
_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
Dy1 Dy 0.60703(2) 0.54012(2) 0.47481(2) 0.01982(5) Uani 1 1 d . . . . .
Dy2 Dy 0.56372(2) 0.57405(2) 0.58419(2) 0.02215(5) Uani 1 1 d . . . . .
O8 O 0.29285(19) 0.52739(14) 0.56108(9) 0.0252(6) Uani 1 1 d . . . . .
O1 O 0.63274(19) 0.62660(13) 0.52391(9) 0.0238(6) Uani 1 1 d . . . . .
O7 O 0.4503(2) 0.64851(14) 0.58617(10) 0.0299(7) Uani 1 1 d . . . . .
O9 O 0.2288(2) 0.41464(14) 0.54281(10) 0.0307(7) Uani 1 1 d . . . . .
O10 O 0.47677(18) 0.55448(12) 0.51891(8) 0.0202(6) Uani 1 1 d . . . . .
O4 O 0.65832(18) 0.50396(13) 0.54051(8) 0.0222(6) Uani 1 1 d . . . . .
O3 O 0.5259(2) 0.44338(15) 0.34496(9) 0.0324(7) Uani 1 1 d . . . . .
O2 O 0.52498(19) 0.52003(13) 0.41083(8) 0.0225(6) Uani 1 1 d . . . . .
O5 O 0.6476(2) 0.63259(16) 0.63019(10) 0.0372(8) Uani 1 1 d . . . . .
N3 N 0.2657(3) 0.64238(18) 0.59199(11) 0.0294(8) Uani 1 1 d . . . . .
H3N H 0.303190 0.613756 0.580587 0.035 Uiso 1 1 calc R U . . .
O6 O 0.6563(3) 0.7345(2) 0.67910(13) 0.0611(11) Uani 1 1 d . . . . .
N1 N 0.5656(2) 0.64514(17) 0.44250(11) 0.0263(8) Uani 1 1 d . . . . .
C2 C 0.6112(3) 0.7358(2) 0.54209(15) 0.0304(9) Uani 1 1 d . . . . .
H2 H 0.639585 0.728863 0.569432 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5789(3) 0.7959(2) 0.53178(17) 0.0380(11) Uani 1 1 d . . . . .
H3 H 0.586044 0.830026 0.551730 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3098(3) 0.6971(2) 0.60825(15) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.6664(2) 0.50001(19) 0.62557(11) 0.0300(8) Uani 1 1 d . . . . .
C6 C 0.5634(3) 0.6971(2) 0.47207(14) 0.0260(9) Uani 1 1 d . . . . .
C4 C 0.5358(3) 0.8065(2) 0.49200(17) 0.0386(11) Uani 1 1 d . . . . .
H4 H 0.512253 0.847527 0.485032 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7581(4) 0.5643(4) 0.72687(17) 0.0608(17) Uani 1 1 d . . . . .
H24 H 0.782375 0.524823 0.736894 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5275(3) 0.7573(2) 0.46293(15) 0.0345(10) Uani 1 1 d . . . . .
H5 H 0.496742 0.764457 0.436162 0.041 Uiso 1 1 calc R U . . .
C1 C 0.6030(3) 0.6851(2) 0.51323(14) 0.0248(9) Uani 1 1 d . . . . .
C7 C 0.5608(3) 0.6569(2) 0.40144(14) 0.0285(9) Uani 1 1 d . . . . .
H7 H 0.553767 0.700246 0.393191 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6892(3) 0.3910(2) 0.53373(14) 0.0288(9) Uani 1 1 d . . . . .
H17 H 0.693097 0.393558 0.503106 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4086(3) 0.6960(2) 0.60524(14) 0.0305(10) Uani 1 1 d . . . . .
C33 C 0.4090(4) 0.7969(3) 0.6438(2) 0.0532(15) Uani 1 1 d . . . . .
H33 H 0.442820 0.831348 0.656085 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0441(3) 0.5568(2) 0.57937(18) 0.0413(12) Uani 1 1 d . . . . .
H39 H 0.003639 0.589954 0.588477 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2631(4) 0.7467(2) 0.62829(18) 0.0461(13) Uani 1 1 d . . . . .
H35 H 0.197054 0.746244 0.629767 0.055 Uiso 1 1 calc R U . . .
C37 C 0.1778(3) 0.6277(2) 0.59131(15) 0.0316(10) Uani 1 1 d . . . . .
H37 H 0.134670 0.659267 0.600519 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1632(3) 0.4594(2) 0.55408(14) 0.0284(9) Uani 1 1 d . . . . .
C38 C 0.1418(3) 0.5684(2) 0.57786(14) 0.0307(10) Uani 1 1 d . . . . .
C28 C 0.6912(4) 0.6800(3) 0.69660(17) 0.0471(13) Uani 1 1 d . . . . .
C32 C 0.4563(3) 0.7481(2) 0.62424(16) 0.0400(12) Uani 1 1 d . . . . .
H32 H 0.522405 0.749167 0.623371 0.048 Uiso 1 1 calc R U . . .
C42 C 0.0685(3) 0.4499(2) 0.55564(17) 0.0389(11) Uani 1 1 d . . . . .
H42 H 0.043759 0.409412 0.548187 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6985(3) 0.3322(2) 0.55402(17) 0.0388(11) Uani 1 1 d . . . . .
H18 H 0.706332 0.294845 0.537093 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7144(3) 0.5093(3) 0.66034(14) 0.0389(11) Uani 1 1 d . . . . .
H22 H 0.751559 0.474890 0.670348 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2028(3) 0.5195(2) 0.56426(13) 0.0257(9) Uani 1 1 d . . . . .
C23 C 0.7164(3) 0.5672(3) 0.68524(15) 0.0430(12) Uani 1 1 d . . . . .
C8 C 0.5650(3) 0.6106(2) 0.36701(14) 0.0290(9) Uani 1 1 d . . . . .
C40 C 0.0073(3) 0.4994(3) 0.56812(18) 0.0419(12) Uani 1 1 d . . . . .
C44 C 0.1940(3) 0.3510(2) 0.53430(19) 0.0451(13) Uani 1 1 d . . . . .
H44A H 0.155738 0.336841 0.558707 0.068 Uiso 1 1 calc R U . . .
H44B H 0.246549 0.321749 0.530513 0.068 Uiso 1 1 calc R U . . .
H44C H 0.156200 0.351491 0.507918 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5895(3) 0.6327(2) 0.32532(15) 0.0359(11) Uani 1 1 d . . . . .
H9 H 0.599219 0.677074 0.321141 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5998(4) 0.5923(3) 0.29068(14) 0.0391(12) Uani 1 1 d . . . . .
C29 C 0.6837(3) 0.6254(3) 0.66913(15) 0.0383(12) Uani 1 1 d . . . . .
C12 C 0.5788(3) 0.5280(2) 0.29623(14) 0.0362(11) Uani 1 1 d . . . . .
H12 H 0.583549 0.499597 0.272400 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6767(3) 0.4411(2) 0.60334(14) 0.0293(10) Uani 1 1 d . . . . .
C19 C 0.6966(4) 0.3277(3) 0.59856(17) 0.0439(13) Uani 1 1 d . . . . .
H19 H 0.701731 0.287312 0.612217 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6871(3) 0.3820(3) 0.62299(15) 0.0391(12) Uani 1 1 d . . . . .
H20 H 0.687660 0.379041 0.653651 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7301(4) 0.6746(4) 0.73757(19) 0.0616(18) Uani 1 1 d . . . . .
H27 H 0.733578 0.711174 0.755613 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3121(4) 0.7968(3) 0.6461(2) 0.0580(16) Uani 1 1 d . . . . .
H34 H 0.280050 0.830891 0.659853 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6318(4) 0.6164(3) 0.24671(16) 0.0532(15) Uani 1 1 d . . . . .
H11A H 0.627798 0.663016 0.245996 0.080 Uiso 1 1 calc R U . . .
H11B H 0.591902 0.598433 0.224083 0.080 Uiso 1 1 calc R U . . .
H11C H 0.696429 0.603255 0.241724 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5322(4) 0.3981(2) 0.31015(14) 0.0404(12) Uani 1 1 d . . . . .
H14A H 0.490387 0.410995 0.286677 0.061 Uiso 1 1 calc R U . . .
H14B H 0.514149 0.355805 0.320652 0.061 Uiso 1 1 calc R U . . .
H14C H 0.596360 0.396673 0.299398 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7642(5) 0.6166(4) 0.75271(19) 0.069(2) Uani 1 1 d . . . . .
C41 C -0.0968(4) 0.4867(3) 0.5680(3) 0.0659(19) Uani 1 1 d . . . . .
H41A H -0.130156 0.526183 0.574922 0.099 Uiso 1 1 calc R U . . .
H41B H -0.111586 0.454194 0.589691 0.099 Uiso 1 1 calc R U . . .
H41C H -0.115858 0.471653 0.539350 0.099 Uiso 1 1 calc R U . . .
C13 C 0.5513(3) 0.5052(2) 0.33613(13) 0.0292(9) Uani 1 1 d . . . . .
C16 C 0.6740(3) 0.4464(2) 0.55783(14) 0.0274(9) Uani 1 1 d . . . . .
C15 C 0.5470(3) 0.5455(2) 0.37301(13) 0.0262(9) Uani 1 1 d . . . . .
C30 C 0.6523(6) 0.7901(3) 0.7055(3) 0.094(3) Uani 1 1 d . . . . .
H30A H 0.611148 0.782193 0.730212 0.140 Uiso 1 1 calc R U . . .
H30B H 0.628056 0.825807 0.688487 0.140 Uiso 1 1 calc R U . . .
H30C H 0.714912 0.800423 0.715958 0.140 Uiso 1 1 calc R U . . .
C26 C 0.8072(7) 0.6126(5) 0.7978(2) 0.114(4) Uani 1 1 d . . . . .
H26A H 0.830701 0.569323 0.802739 0.171 Uiso 1 1 calc R U . . .
H26B H 0.759857 0.622748 0.819527 0.171 Uiso 1 1 calc R U . . .
H26C H 0.858714 0.643037 0.800005 0.171 Uiso 1 1 calc R U . . .
H10 H 0.446471 0.596000 0.521111 0.171 Uiso 1 1 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
Dy1 O4 2.290(3) . ?
Dy1 O8 2.303(3) 5_666 ?
Dy1 O10 2.329(3) 5_666 ?
Dy1 O10 2.334(3) . ?
Dy1 O2 2.341(3) . ?
Dy1 O1 2.394(3) . ?
Dy1 N1 2.491(4) . ?
Dy1 O9 2.599(3) 5_666 ?
Dy1 Dy2 3.5117(3) . ?
Dy1 Dy1 3.8355(4) 5_666 ?
Dy1 Dy2 3.8832(3) 5_666 ?
Dy2 O5 2.232(3) . ?
Dy2 O7 2.258(3) . ?
Dy2 O2 2.355(3) 5_666 ?
Dy2 O1 2.382(3) . ?
Dy2 O10 2.409(3) . ?
Dy2 O4 2.415(3) . ?
Dy2 N2 2.495(4) . ?
Dy2 O3 2.567(3) 5_666 ?
O8 C45 1.308(5) . ?
O1 C1 1.342(5) . ?
O7 C31 1.303(5) . ?
O9 C43 1.376(5) . ?
O9 C44 1.449(5) . ?
O10 H10 0.976(3) . ?
O4 C16 1.340(5) . ?
O3 C13 1.375(5) . ?
O3 C14 1.439(5) . ?
O2 C15 1.324(5) . ?
O5 C29 1.320(5) . ?
N3 C37 1.300(6) . ?
N3 C36 1.404(6) . ?
N3 H3N 0.8800 . ?
O6 C28 1.360(7) . ?
O6 C30 1.425(7) . ?
N1 C7 1.295(5) . ?
N1 C6 1.423(5) . ?
C2 C3 1.382(6) . ?
C2 C1 1.393(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C36 C35 1.384(7) . ?
C36 C31 1.422(6) . ?
N2 C22 1.292(6) . ?
N2 C21 1.422(6) . ?
C6 C5 1.394(6) . ?
C6 C1 1.416(6) . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C24 C25 1.361(9) . ?
C24 C23 1.421(7) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.443(6) . ?
C7 H7 0.9500 . ?
C17 C18 1.390(6) . ?
C17 C16 1.398(6) . ?
C17 H17 0.9500 . ?
C31 C32 1.417(7) . ?
C33 C32 1.370(7) . ?
C33 C34 1.393(8) . ?
C33 H33 0.9500 . ?
C39 C40 1.360(7) . ?
C39 C38 1.424(6) . ?
C39 H39 0.9500 . ?
C35 C34 1.380(8) . ?
C35 H35 0.9500 . ?
C37 C38 1.411(6) . ?
C37 H37 0.9500 . ?
C43 C42 1.375(6) . ?
C43 C45 1.418(6) . ?
C38 C45 1.413(6) . ?
C28 C27 1.390(8) . ?
C28 C29 1.431(7) . ?
C32 H32 0.9500 . ?
C42 C40 1.413(7) . ?
C42 H42 0.9500 . ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C22 C23 1.439(7) . ?
C22 H22 0.9500 . ?
C23 C29 1.399(8) . ?
C8 C15 1.403(6) . ?
C8 C9 1.415(6) . ?
C40 C41 1.518(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C9 C10 1.374(7) . ?
C9 H9 0.9500 . ?
C10 C12 1.394(7) . ?
C10 C11 1.522(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C21 C20 1.390(7) . ?
C21 C16 1.412(6) . ?
C19 C20 1.373(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C27 C25 1.393(9) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 C26 1.527(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C13 C15 1.420(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O4 Dy1 O8 91.32(10) . 5_666 ?
O4 Dy1 O10 79.05(9) . 5_666 ?
O8 Dy1 O10 80.71(9) 5_666 5_666 ?
O4 Dy1 O10 77.43(9) . . ?
O8 Dy1 O10 149.43(9) 5_666 . ?
O10 Dy1 O10 69.34(10) 5_666 . ?
O4 Dy1 O2 148.42(10) . . ?
O8 Dy1 O2 78.24(10) 5_666 . ?
O10 Dy1 O2 69.94(9) 5_666 . ?
O10 Dy1 O2 96.52(9) . . ?
O4 Dy1 O1 68.84(10) . . ?
O8 Dy1 O1 132.48(10) 5_666 . ?
O10 Dy1 O1 132.26(9) 5_666 . ?
O10 Dy1 O1 69.84(9) . . ?
O2 Dy1 O1 138.58(10) . . ?
O4 Dy1 N1 136.51(11) . . ?
O8 Dy1 N1 119.97(11) 5_666 . ?
O10 Dy1 N1 131.59(10) 5_666 . ?
O10 Dy1 N1 85.93(10) . . ?
O2 Dy1 N1 72.55(10) . . ?
O1 Dy1 N1 67.72(10) . . ?
O4 Dy1 O9 90.88(10) . 5_666 ?
O8 Dy1 O9 63.73(9) 5_666 5_666 ?
O10 Dy1 O9 142.88(9) 5_666 5_666 ?
O10 Dy1 O9 143.34(9) . 5_666 ?
O2 Dy1 O9 110.18(9) . 5_666 ?
O1 Dy1 O9 73.52(9) . 5_666 ?
N1 Dy1 O9 79.00(11) . 5_666 ?
O4 Dy1 Dy2 43.10(7) . . ?
O8 Dy1 Dy2 134.37(7) 5_666 . ?
O10 Dy1 Dy2 90.06(6) 5_666 . ?
O10 Dy1 Dy2 43.06(6) . . ?
O2 Dy1 Dy2 139.58(7) . . ?
O1 Dy1 Dy2 42.53(7) . . ?
N1 Dy1 Dy2 99.48(8) . . ?
O9 Dy1 Dy2 106.77(7) 5_666 . ?
O4 Dy1 Dy1 75.65(7) . 5_666 ?
O8 Dy1 Dy1 115.21(7) 5_666 5_666 ?
O10 Dy1 Dy1 34.71(6) 5_666 5_666 ?
O10 Dy1 Dy1 34.63(6) . 5_666 ?
O2 Dy1 Dy1 82.00(6) . 5_666 ?
O1 Dy1 Dy1 101.46(7) . 5_666 ?
N1 Dy1 Dy1 111.09(8) . 5_666 ?
O9 Dy1 Dy1 166.52(7) 5_666 5_666 ?
Dy2 Dy1 Dy1 63.637(6) . 5_666 ?
O4 Dy1 Dy2 114.55(7) . 5_666 ?
O8 Dy1 Dy2 77.78(7) 5_666 5_666 ?
O10 Dy1 Dy2 35.63(6) 5_666 5_666 ?
O10 Dy1 Dy2 81.26(6) . 5_666 ?
O2 Dy1 Dy2 34.32(7) . 5_666 ?
O1 Dy1 Dy2 149.62(7) . 5_666 ?
N1 Dy1 Dy2 101.92(8) . 5_666 ?
O9 Dy1 Dy2 134.39(7) 5_666 5_666 ?
Dy2 Dy1 Dy2 117.754(6) . 5_666 ?
Dy1 Dy1 Dy2 54.117(5) 5_666 5_666 ?
O5 Dy2 O7 89.51(12) . . ?
O5 Dy2 O2 135.36(11) . 5_666 ?
O7 Dy2 O2 100.83(10) . 5_666 ?
O5 Dy2 O1 91.11(11) . . ?
O7 Dy2 O1 90.07(10) . . ?
O2 Dy2 O1 131.65(9) 5_666 . ?
O5 Dy2 O10 155.17(11) . . ?
O7 Dy2 O10 76.51(10) . . ?
O2 Dy2 O10 68.38(9) 5_666 . ?
O1 Dy2 O10 68.83(9) . . ?
O5 Dy2 O4 112.81(11) . . ?
O7 Dy2 O4 147.39(10) . . ?
O2 Dy2 O4 80.24(9) 5_666 . ?
O1 Dy2 O4 67.05(9) . . ?
O10 Dy2 O4 73.69(9) . . ?
O5 Dy2 N2 72.35(13) . . ?
O7 Dy2 N2 147.48(11) . . ?
O2 Dy2 N2 76.35(11) 5_666 . ?
O1 Dy2 N2 116.35(11) . . ?
O10 Dy2 N2 129.05(11) . . ?
O4 Dy2 N2 64.87(10) . . ?
O5 Dy2 O3 78.76(11) . 5_666 ?
O7 Dy2 O3 73.37(11) . 5_666 ?
O2 Dy2 O3 63.47(9) 5_666 5_666 ?
O1 Dy2 O3 160.48(10) . 5_666 ?
O10 Dy2 O3 115.53(9) . 5_666 ?
O4 Dy2 O3 132.26(10) . 5_666 ?
N2 Dy2 O3 76.68(11) . 5_666 ?
O5 Dy2 Dy1 129.02(8) . . ?
O7 Dy2 Dy1 107.11(8) . . ?
O2 Dy2 Dy1 89.37(6) 5_666 . ?
O1 Dy2 Dy1 42.81(7) . . ?
O10 Dy2 Dy1 41.43(6) . . ?
O4 Dy2 Dy1 40.39(6) . . ?
N2 Dy2 Dy1 105.26(8) . . ?
O3 Dy2 Dy1 151.87(7) 5_666 . ?
O5 Dy2 Dy1 168.40(8) . 5_666 ?
O7 Dy2 Dy1 89.08(8) . 5_666 ?
O2 Dy2 Dy1 34.10(6) 5_666 5_666 ?
O1 Dy2 Dy1 100.41(7) . 5_666 ?
O10 Dy2 Dy1 34.29(6) . 5_666 ?
O4 Dy2 Dy1 73.55(6) . 5_666 ?
N2 Dy2 Dy1 103.30(9) . 5_666 ?
O3 Dy2 Dy1 89.80(7) 5_666 5_666 ?
Dy1 Dy2 Dy1 62.245(6) . 5_666 ?
C45 O8 Dy1 125.1(3) . 5_666 ?
C1 O1 Dy2 118.9(2) . . ?
C1 O1 Dy1 119.2(2) . . ?
Dy2 O1 Dy1 94.66(10) . . ?
C31 O7 Dy2 150.7(3) . . ?
C43 O9 C44 116.0(3) . . ?
C43 O9 Dy1 115.2(2) . 5_666 ?
C44 O9 Dy1 127.7(3) . 5_666 ?
Dy1 O10 Dy1 110.66(10) 5_666 . ?
Dy1 O10 Dy2 110.08(10) 5_666 . ?
Dy1 O10 Dy2 95.51(9) . . ?
Dy1 O10 H10 121.62(19) 5_666 . ?
Dy1 O10 H10 120.87(19) . . ?
Dy2 O10 H10 91.17(16) . . ?
C16 O4 Dy1 135.0(3) . . ?
C16 O4 Dy2 114.8(2) . . ?
Dy1 O4 Dy2 96.51(10) . . ?
C13 O3 C14 117.2(3) . . ?
C13 O3 Dy2 115.9(2) . 5_666 ?
C14 O3 Dy2 125.2(3) . 5_666 ?
C15 O2 Dy1 123.6(2) . . ?
C15 O2 Dy2 121.7(2) . 5_666 ?
Dy1 O2 Dy2 111.58(10) . 5_666 ?
C29 O5 Dy2 136.9(3) . . ?
C37 N3 C36 129.6(4) . . ?
C37 N3 H3N 115.2 . . ?
C36 N3 H3N 115.2 . . ?
C28 O6 C30 118.4(5) . . ?
C7 N1 C6 118.9(4) . . ?
C7 N1 Dy1 125.1(3) . . ?
C6 N1 Dy1 115.2(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C35 C36 N3 123.8(4) . . ?
C35 C36 C31 121.7(4) . . ?
N3 C36 C31 114.3(4) . . ?
C22 N2 C21 118.5(4) . . ?
C22 N2 Dy2 130.4(4) . . ?
C21 N2 Dy2 110.8(3) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 N1 124.9(4) . . ?
C1 C6 N1 115.7(4) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O1 C1 C2 120.9(4) . . ?
O1 C1 C6 120.7(4) . . ?
C2 C1 C6 118.3(4) . . ?
N1 C7 C8 126.3(4) . . ?
N1 C7 H7 116.8 . . ?
C8 C7 H7 116.8 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O7 C31 C32 123.7(4) . . ?
O7 C31 C36 120.0(4) . . ?
C32 C31 C36 116.2(4) . . ?
C32 C33 C34 121.1(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C40 C39 C38 121.7(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
N3 C37 C38 124.7(4) . . ?
N3 C37 H37 117.6 . . ?
C38 C37 H37 117.6 . . ?
C42 C43 O9 126.0(4) . . ?
C42 C43 C45 121.1(4) . . ?
O9 C43 C45 112.8(4) . . ?
C37 C38 C45 120.1(4) . . ?
C37 C38 C39 120.1(4) . . ?
C45 C38 C39 119.7(4) . . ?
O6 C28 C27 125.4(5) . . ?
O6 C28 C29 114.2(5) . . ?
C27 C28 C29 120.4(6) . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C43 C42 C40 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C40 C42 H42 119.4 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C22 C23 125.7(5) . . ?
N2 C22 H22 117.1 . . ?
C23 C22 H22 117.1 . . ?
O8 C45 C38 122.9(4) . . ?
O8 C45 C43 119.5(4) . . ?
C38 C45 C43 117.6(4) . . ?
C29 C23 C24 120.1(5) . . ?
C29 C23 C22 122.6(4) . . ?
C24 C23 C22 117.2(5) . . ?
C15 C8 C9 119.1(4) . . ?
C15 C8 C7 123.4(4) . . ?
C9 C8 C7 117.5(4) . . ?
C39 C40 C42 118.5(4) . . ?
C39 C40 C41 122.5(5) . . ?
C42 C40 C41 118.9(5) . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C12 118.6(4) . . ?
C9 C10 C11 121.6(5) . . ?
C12 C10 C11 119.8(5) . . ?
O5 C29 C23 123.8(5) . . ?
O5 C29 C28 118.6(5) . . ?
C23 C29 C28 117.5(5) . . ?
C13 C12 C10 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C10 C12 H12 119.8 . . ?
C20 C21 C16 120.6(4) . . ?
C20 C21 N2 125.2(4) . . ?
C16 C21 N2 114.2(4) . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C28 C27 C25 121.3(6) . . ?
C28 C27 H27 119.4 . . ?
C25 C27 H27 119.4 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C25 C27 119.0(5) . . ?
C24 C25 C26 121.1(7) . . ?
C27 C25 C26 119.8(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C13 C12 125.5(4) . . ?
O3 C13 C15 112.9(3) . . ?
C12 C13 C15 121.6(4) . . ?
O4 C16 C17 124.2(4) . . ?
O4 C16 C21 118.3(4) . . ?
C17 C16 C21 117.5(4) . . ?
O2 C15 C8 123.6(4) . . ?
O2 C15 C13 118.7(4) . . ?
C8 C15 C13 117.7(4) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         1.327
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.115



