# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_NH193
_database_code_depnum_ccdc_archive 'CCDC 2346662'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 01 octobre 2018                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H41 N6 O9 Y, C2 H3 N'
_chemical_formula_sum            'C36 H44 N7 O9 Y'
_chemical_formula_weight         807.69
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4815(12)
_cell_length_b                   7.6027(6)
_cell_length_c                   38.132(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.013(3)
_cell_angle_gamma                90
_cell_volume                     3604.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.5825
_cell_measurement_theta_max      27.5382
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0615245
_diffrn_orient_matrix_UB_21      0.0293569
_diffrn_orient_matrix_UB_31      0.0426758
_diffrn_orient_matrix_UB_12      -0.0066156
_diffrn_orient_matrix_UB_22      -0.1124905
_diffrn_orient_matrix_UB_32      0.0678452
_diffrn_orient_matrix_UB_13      0.0150789
_diffrn_orient_matrix_UB_23      0.0104876
_diffrn_orient_matrix_UB_33      0.0188594


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1680
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.889

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.1/2016-03-01                           #
# Number of scans            :  3                                              #
# Total length of scans  [*] :   319.60 (deg.)                                 #
# Total number of frames [*] :      799                                        #
#  [*] fast scan not included                                                  #
#                                                                              #
# Option                     : shutterless mode                                #
#                                                                              #
#     Scan Time(s)  Width  DX (mm)  Frames  Theta  Omega    Phi    Chi   T(K)  #
#                                                                              #
#  1 Phi      60.0   0.40     44.0     518   7.19 267.36 256.51  23.00 150.00  #
#  2 Omega    60.0   0.40     44.0     281   8.29 356.27 217.73 334.50 150.01  #
#  3 Fast     15.0   1.00     44.0     180   0.00 360.00   0.00  54.74 150.00  #
#                                                                              #
#  Total exposition time :     14 h   4.0 min. [*]                             #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0304
_diffrn_reflns_av_r_equivalents  0.0309
_diffrn_reflns_number            36474
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8275
_reflns_number_gt                7562
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2024)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+7.5255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8275
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.075

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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
N1 N 0.40552(18) 0.0834(3) 0.60771(6) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.2954(2) 0.0922(4) 0.61947(7) 0.0204(6) Uani 1 1 d . . . . .
H2A H 0.253946 -0.011571 0.610356 0.025 Uiso 1 1 calc R U . . .
H2B H 0.258872 0.198712 0.609420 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2959(2) 0.0973(3) 0.65925(7) 0.0174(5) Uani 1 1 d . . . . .
H3A H 0.221370 0.110043 0.665856 0.021 Uiso 1 1 calc R U . . .
H3B H 0.325433 -0.014422 0.669326 0.021 Uiso 1 1 calc R U . . .
N4 N 0.36187(17) 0.2460(3) 0.67375(6) 0.0133(4) Uani 1 1 d . . . . .
C5 C 0.3935(2) 0.2157(3) 0.71165(7) 0.0166(5) Uani 1 1 d . . . . .
H5A H 0.332212 0.163628 0.722825 0.020 Uiso 1 1 calc R U . . .
H5B H 0.411377 0.329608 0.723305 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4898(2) 0.0935(3) 0.71686(7) 0.0167(5) Uani 1 1 d . . . . .
H6A H 0.506858 0.072370 0.742360 0.020 Uiso 1 1 calc R U . . .
H6B H 0.471109 -0.021054 0.705583 0.020 Uiso 1 1 calc R U . . .
N7 N 0.58616(16) 0.1659(3) 0.70186(5) 0.0122(4) Uani 1 1 d . . . . .
C8 C 0.6677(2) 0.0242(3) 0.70042(7) 0.0167(5) Uani 1 1 d . . . . .
H8A H 0.672666 -0.042460 0.722803 0.020 Uiso 1 1 calc R U . . .
H8B H 0.738901 0.077566 0.697778 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6394(2) -0.1006(3) 0.67008(7) 0.0182(5) Uani 1 1 d . . . . .
H9A H 0.697275 -0.189010 0.668987 0.022 Uiso 1 1 calc R U . . .
H9B H 0.571960 -0.163560 0.673891 0.022 Uiso 1 1 calc R U . . .
N10 N 0.62565(17) -0.0021(3) 0.63636(6) 0.0151(4) Uani 1 1 d . . . . .
C11 C 0.5659(2) -0.1101(3) 0.60847(7) 0.0200(5) Uani 1 1 d . . . . .
H11A H 0.589526 -0.234082 0.610999 0.024 Uiso 1 1 calc R U . . .
H11B H 0.583501 -0.068100 0.585081 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4450(2) -0.1010(3) 0.61036(7) 0.0205(6) Uani 1 1 d . . . . .
H12A H 0.408771 -0.171328 0.590951 0.025 Uiso 1 1 calc R U . . .
H12B H 0.426539 -0.152541 0.632893 0.025 Uiso 1 1 calc R U . . .
C21 C 0.3997(2) 0.1499(4) 0.57110(7) 0.0226(6) Uani 1 1 d . . . . .
H21A H 0.338610 0.093973 0.556978 0.027 Uiso 1 1 calc R U . . .
H21B H 0.466650 0.119778 0.560329 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3845(2) 0.3514(4) 0.57110(7) 0.0224(6) Uani 1 1 d . . . . .
O23 O 0.42213(15) 0.4327(2) 0.59879(5) 0.0193(4) Uani 1 1 d . . . . .
O24 O 0.3378(2) 0.4218(3) 0.54496(6) 0.0427(6) Uani 1 1 d . . . . .
C31 C 0.3030(2) 0.4137(3) 0.67013(7) 0.0180(5) Uani 1 1 d . . . . .
H31A H 0.247081 0.416429 0.687012 0.022 Uiso 1 1 calc R U . . .
H31B H 0.266625 0.422754 0.646064 0.022 Uiso 1 1 calc R U . . .
C32 C 0.3789(2) 0.5703(3) 0.67705(6) 0.0156(5) Uani 1 1 d . . . . .
O33 O 0.47705(14) 0.5436(2) 0.67105(5) 0.0166(4) Uani 1 1 d . . . . .
O34 O 0.34156(16) 0.7089(2) 0.68722(5) 0.0235(4) Uani 1 1 d . . . . .
O43 O 0.63526(14) 0.2749(2) 0.59358(4) 0.0165(4) Uani 1 1 d . . . . .
C42 C 0.7238(2) 0.1869(4) 0.59657(7) 0.0197(5) Uani 1 1 d . . . . .
C41 C 0.7320(2) 0.0418(3) 0.62427(7) 0.0186(5) Uani 1 1 d . . . . .
H41A H 0.763319 -0.064689 0.614277 0.022 Uiso 1 1 calc R U . . .
H41B H 0.780868 0.080399 0.644672 0.022 Uiso 1 1 calc R U . . .
O44 O 0.80246(17) 0.2133(3) 0.57988(5) 0.0304(5) Uani 1 1 d . . . . .
C51 C 0.6283(2) 0.3128(4) 0.72542(6) 0.0158(5) Uani 1 1 d . . . . .
H51A H 0.628049 0.272847 0.750119 0.019 Uiso 1 1 calc R U . . .
H51B H 0.577510 0.412764 0.722228 0.019 Uiso 1 1 calc R U . . .
C52 C 0.7393(2) 0.3797(3) 0.72010(6) 0.0134(5) Uani 1 1 d . . . . .
C53 C 0.76394(19) 0.4408(3) 0.68624(6) 0.0124(5) Uani 1 1 d . . . . .
C54 C 0.8682(2) 0.5182(3) 0.68299(6) 0.0151(5) Uani 1 1 d . . . . .
C55 C 0.9415(2) 0.5281(4) 0.71290(7) 0.0193(5) Uani 1 1 d . . . . .
H55 H 1.010529 0.578142 0.711114 0.023 Uiso 1 1 calc R U . . .
C56 C 0.9144(2) 0.4658(4) 0.74490(7) 0.0191(5) Uani 1 1 d . . . . .
C57 C 0.8141(2) 0.3914(3) 0.74877(6) 0.0158(5) Uani 1 1 d . . . . .
H57 H 0.797461 0.348865 0.771083 0.019 Uiso 1 1 calc R U . . .
O58 O 0.69409(14) 0.4250(2) 0.65943(4) 0.0141(4) Uani 1 1 d . . . . .
N59 N 0.9924(2) 0.4757(4) 0.77543(6) 0.0280(6) Uani 1 1 d . . . . .
O60 O 0.96354(19) 0.4360(3) 0.80441(5) 0.0349(5) Uani 1 1 d . . . . .
O61 O 1.08430(19) 0.5225(4) 0.77110(7) 0.0531(8) Uani 1 1 d . . . . .
C62 C 0.9035(2) 0.5864(3) 0.65049(7) 0.0172(5) Uani 1 1 d . . . . .
H62 H 0.971577 0.643212 0.652562 0.021 Uiso 1 1 calc R U . . .
C63 C 0.8532(2) 0.5805(3) 0.61744(6) 0.0153(5) Uani 1 1 d . . . . .
H63 H 0.782440 0.533924 0.614230 0.018 Uiso 1 1 calc R U . . .
C64 C 0.9030(2) 0.6421(3) 0.58720(6) 0.0148(5) Uani 1 1 d . . . . .
C65 C 1.0149(2) 0.7269(4) 0.58606(7) 0.0170(5) Uani 1 1 d . . . . .
C66 C 1.0206(2) 0.7448(4) 0.54678(7) 0.0197(5) Uani 1 1 d . . . . .
C67 C 1.1029(2) 0.8036(4) 0.52760(8) 0.0266(6) Uani 1 1 d . . . . .
H67 H 1.169703 0.840721 0.539069 0.032 Uiso 1 1 calc R U . . .
C68 C 1.0850(3) 0.8066(4) 0.49119(8) 0.0307(7) Uani 1 1 d . . . . .
H68 H 1.140450 0.845718 0.477528 0.037 Uiso 1 1 calc R U . . .
C69 C 0.9870(3) 0.7532(4) 0.47440(8) 0.0291(7) Uani 1 1 d . . . . .
H69 H 0.977166 0.756371 0.449417 0.035 Uiso 1 1 calc R U . . .
C70 C 0.9026(2) 0.6950(4) 0.49327(7) 0.0243(6) Uani 1 1 d . . . . .
H70 H 0.835255 0.659416 0.481962 0.029 Uiso 1 1 calc R U . . .
C71 C 0.9237(2) 0.6927(4) 0.52954(7) 0.0189(5) Uani 1 1 d . . . . .
N72 N 0.85494(17) 0.6354(3) 0.55515(6) 0.0160(4) Uani 1 1 d . . . . .
C73 C 1.0127(2) 0.9109(4) 0.60294(7) 0.0216(6) Uani 1 1 d . . . . .
H73A H 1.079268 0.973620 0.599105 0.032 Uiso 1 1 calc R U . . .
H73B H 1.006451 0.898988 0.628266 0.032 Uiso 1 1 calc R U . . .
H73C H 0.950970 0.977121 0.592163 0.032 Uiso 1 1 calc R U . . .
C74 C 1.1080(2) 0.6116(4) 0.60223(8) 0.0277(6) Uani 1 1 d . . . . .
H74A H 1.096288 0.489370 0.594682 0.041 Uiso 1 1 calc R U . . .
H74B H 1.111012 0.618059 0.627967 0.041 Uiso 1 1 calc R U . . .
H74C H 1.176055 0.654039 0.594329 0.041 Uiso 1 1 calc R U . . .
C75 C 0.7447(2) 0.5777(4) 0.54451(7) 0.0238(6) Uani 1 1 d . . . . .
H75A H 0.705210 0.563791 0.565455 0.036 Uiso 1 1 calc R U . . .
H75B H 0.746601 0.464884 0.532137 0.036 Uiso 1 1 calc R U . . .
H75C H 0.708660 0.665723 0.528851 0.036 Uiso 1 1 calc R U . . .
C101 C 0.4397(3) 0.7174(5) 0.50043(13) 0.0558(11) Uani 1 1 d . . . . .
H10A H 0.451761 0.649768 0.479249 0.084 Uiso 1 1 calc R U . . .
H10B H 0.394651 0.648956 0.515226 0.084 Uiso 1 1 calc R U . . .
H10C H 0.508906 0.742719 0.513605 0.084 Uiso 1 1 calc R U . . .
C102 C 0.3863(3) 0.8803(5) 0.49042(9) 0.0381(8) Uani 1 1 d . . . . .
N103 N 0.3460(3) 1.0097(5) 0.48257(9) 0.0477(8) Uani 1 1 d . . . . .
Y1 Y 0.53463(2) 0.30231(3) 0.64089(2) 0.00979(6) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
N1 C21 1.481(3) . ?
N1 C2 1.484(3) . ?
N1 C12 1.487(3) . ?
N1 Y1 2.571(2) . ?
C2 C3 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.477(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C31 1.472(3) . ?
N4 C5 1.483(3) . ?
N4 Y1 2.622(2) . ?
C5 C6 1.519(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N7 1.482(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C8 1.486(3) . ?
N7 C51 1.500(3) . ?
N7 Y1 2.576(2) . ?
C8 C9 1.514(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.485(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C41 1.481(3) . ?
N10 C11 1.491(3) . ?
N10 Y1 2.591(2) . ?
C11 C12 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C22 1.543(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O24 1.232(3) . ?
C22 O23 1.277(3) . ?
O23 Y1 2.2667(18) . ?
C31 C32 1.530(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O34 1.229(3) . ?
C32 O33 1.282(3) . ?
O33 Y1 2.3127(18) . ?
O43 C42 1.289(3) . ?
O43 Y1 2.2959(17) . ?
C42 O44 1.232(3) . ?
C42 C41 1.524(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C51 C52 1.506(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.378(3) . ?
C52 C53 1.431(3) . ?
C53 O58 1.290(3) . ?
C53 C54 1.443(3) . ?
C54 C55 1.400(3) . ?
C54 C62 1.447(3) . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.393(4) . ?
C56 N59 1.453(3) . ?
C57 H57 0.9500 . ?
O58 Y1 2.2552(17) . ?
N59 O61 1.226(3) . ?
N59 O60 1.229(3) . ?
C62 C63 1.359(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.435(3) . ?
C63 H63 0.9500 . ?
C64 N72 1.314(3) . ?
C64 C65 1.542(3) . ?
C65 C66 1.512(4) . ?
C65 C73 1.541(4) . ?
C65 C74 1.541(4) . ?
C66 C71 1.384(4) . ?
C66 C67 1.385(4) . ?
C67 C68 1.387(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.390(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.399(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(4) . ?
C70 H70 0.9500 . ?
C71 N72 1.423(3) . ?
N72 C75 1.467(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C101 C102 1.442(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 N103 1.133(5) . ?

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
C21 N1 C2 107.4(2) . . ?
C21 N1 C12 112.0(2) . . ?
C2 N1 C12 109.4(2) . . ?
C21 N1 Y1 102.70(15) . . ?
C2 N1 Y1 112.28(15) . . ?
C12 N1 Y1 112.76(16) . . ?
N1 C2 C3 112.4(2) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N4 C3 C2 110.3(2) . . ?
N4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
N4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C31 N4 C3 111.7(2) . . ?
C31 N4 C5 108.3(2) . . ?
C3 N4 C5 109.76(19) . . ?
C31 N4 Y1 103.81(14) . . ?
C3 N4 Y1 113.62(15) . . ?
C5 N4 Y1 109.35(14) . . ?
N4 C5 C6 111.3(2) . . ?
N4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N7 C6 C5 112.5(2) . . ?
N7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 N7 C8 109.07(19) . . ?
C6 N7 C51 107.41(19) . . ?
C8 N7 C51 110.89(19) . . ?
C6 N7 Y1 110.55(14) . . ?
C8 N7 Y1 112.11(14) . . ?
C51 N7 Y1 106.70(14) . . ?
N7 C8 C9 111.6(2) . . ?
N7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N10 C9 C8 110.3(2) . . ?
N10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C41 N10 C9 110.1(2) . . ?
C41 N10 C11 108.0(2) . . ?
C9 N10 C11 110.7(2) . . ?
C41 N10 Y1 103.25(15) . . ?
C9 N10 Y1 114.26(15) . . ?
C11 N10 Y1 110.14(15) . . ?
N10 C11 C12 112.2(2) . . ?
N10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C11 111.4(2) . . ?
N1 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C21 C22 109.6(2) . . ?
N1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O24 C22 O23 124.9(3) . . ?
O24 C22 C21 118.7(3) . . ?
O23 C22 C21 116.4(2) . . ?
C22 O23 Y1 122.27(17) . . ?
N4 C31 C32 111.2(2) . . ?
N4 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N4 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O34 C32 O33 125.9(2) . . ?
O34 C32 C31 118.4(2) . . ?
O33 C32 C31 115.6(2) . . ?
C32 O33 Y1 123.91(16) . . ?
C42 O43 Y1 120.10(15) . . ?
O44 C42 O43 125.8(3) . . ?
O44 C42 C41 117.9(2) . . ?
O43 C42 C41 116.2(2) . . ?
N10 C41 C42 111.8(2) . . ?
N10 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
N10 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
N7 C51 C52 116.7(2) . . ?
N7 C51 H51A 108.1 . . ?
C52 C51 H51A 108.1 . . ?
N7 C51 H51B 108.1 . . ?
C52 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C57 C52 C53 120.7(2) . . ?
C57 C52 C51 118.9(2) . . ?
C53 C52 C51 120.3(2) . . ?
O58 C53 C52 120.1(2) . . ?
O58 C53 C54 121.5(2) . . ?
C52 C53 C54 118.5(2) . . ?
C55 C54 C53 118.8(2) . . ?
C55 C54 C62 116.8(2) . . ?
C53 C54 C62 124.3(2) . . ?
C56 C55 C54 120.6(2) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 121.7(2) . . ?
C55 C56 N59 119.5(2) . . ?
C57 C56 N59 118.8(2) . . ?
C52 C57 C56 119.7(2) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C53 O58 Y1 143.51(16) . . ?
O61 N59 O60 122.9(2) . . ?
O61 N59 C56 118.5(2) . . ?
O60 N59 C56 118.6(2) . . ?
C63 C62 C54 129.2(2) . . ?
C63 C62 H62 115.4 . . ?
C54 C62 H62 115.4 . . ?
C62 C63 C64 122.5(2) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
N72 C64 C63 122.7(2) . . ?
N72 C64 C65 109.3(2) . . ?
C63 C64 C65 128.0(2) . . ?
C66 C65 C73 109.6(2) . . ?
C66 C65 C74 110.4(2) . . ?
C73 C65 C74 112.9(2) . . ?
C66 C65 C64 100.8(2) . . ?
C73 C65 C64 108.6(2) . . ?
C74 C65 C64 113.9(2) . . ?
C71 C66 C67 119.9(3) . . ?
C71 C66 C65 109.2(2) . . ?
C67 C66 C65 130.8(3) . . ?
C66 C67 C68 118.1(3) . . ?
C66 C67 H67 120.9 . . ?
C68 C67 H67 120.9 . . ?
C67 C68 C69 121.0(3) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 121.8(3) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 115.6(3) . . ?
C71 C70 H70 122.2 . . ?
C69 C70 H70 122.2 . . ?
C66 C71 C70 123.5(3) . . ?
C66 C71 N72 108.4(2) . . ?
C70 C71 N72 128.0(3) . . ?
C64 N72 C71 111.9(2) . . ?
C64 N72 C75 127.5(2) . . ?
C71 N72 C75 120.6(2) . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C65 C74 H74A 109.5 . . ?
C65 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C65 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N72 C75 H75A 109.5 . . ?
N72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N103 C102 C101 178.8(4) . . ?
O58 Y1 O23 121.08(7) . . ?
O58 Y1 O43 75.85(6) . . ?
O23 Y1 O43 80.26(7) . . ?
O58 Y1 O33 79.63(6) . . ?
O23 Y1 O33 78.75(7) . . ?
O43 Y1 O33 132.67(6) . . ?
O58 Y1 N1 156.94(7) . . ?
O23 Y1 N1 67.16(7) . . ?
O43 Y1 N1 85.24(7) . . ?
O33 Y1 N1 123.33(7) . . ?
O58 Y1 N7 74.91(6) . . ?
O23 Y1 N7 154.94(7) . . ?
O43 Y1 N7 124.20(6) . . ?
O33 Y1 N7 86.25(6) . . ?
N1 Y1 N7 106.25(7) . . ?
O58 Y1 N10 90.60(7) . . ?
O23 Y1 N10 126.28(7) . . ?
O43 Y1 N10 66.01(6) . . ?
O33 Y1 N10 154.02(7) . . ?
N1 Y1 N10 69.42(7) . . ?
N7 Y1 N10 67.91(7) . . ?
O58 Y1 N4 131.13(6) . . ?
O23 Y1 N4 85.72(7) . . ?
O43 Y1 N4 152.86(7) . . ?
O33 Y1 N4 65.64(6) . . ?
N1 Y1 N4 67.87(7) . . ?
N7 Y1 N4 69.74(6) . . ?
N10 Y1 N4 105.65(6) . . ?

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
C21 N1 C2 C3 -157.6(2) . . . . ?
C12 N1 C2 C3 80.6(3) . . . . ?
Y1 N1 C2 C3 -45.4(2) . . . . ?
N1 C2 C3 N4 56.0(3) . . . . ?
C2 C3 N4 C31 79.5(3) . . . . ?
C2 C3 N4 C5 -160.3(2) . . . . ?
C2 C3 N4 Y1 -37.5(2) . . . . ?
C31 N4 C5 C6 -156.5(2) . . . . ?
C3 N4 C5 C6 81.3(2) . . . . ?
Y1 N4 C5 C6 -44.0(2) . . . . ?
N4 C5 C6 N7 61.0(3) . . . . ?
C5 C6 N7 C8 -166.9(2) . . . . ?
C5 C6 N7 C51 72.9(3) . . . . ?
C5 C6 N7 Y1 -43.2(2) . . . . ?
C6 N7 C8 C9 76.8(2) . . . . ?
C51 N7 C8 C9 -165.1(2) . . . . ?
Y1 N7 C8 C9 -46.0(2) . . . . ?
N7 C8 C9 N10 55.9(3) . . . . ?
C8 C9 N10 C41 78.3(3) . . . . ?
C8 C9 N10 C11 -162.4(2) . . . . ?
C8 C9 N10 Y1 -37.4(2) . . . . ?
C41 N10 C11 C12 -156.8(2) . . . . ?
C9 N10 C11 C12 82.6(3) . . . . ?
Y1 N10 C11 C12 -44.7(2) . . . . ?
C21 N1 C12 C11 76.7(3) . . . . ?
C2 N1 C12 C11 -164.3(2) . . . . ?
Y1 N1 C12 C11 -38.6(3) . . . . ?
N10 C11 C12 N1 57.2(3) . . . . ?
C2 N1 C21 C22 73.1(3) . . . . ?
C12 N1 C21 C22 -166.7(2) . . . . ?
Y1 N1 C21 C22 -45.5(2) . . . . ?
N1 C21 C22 O24 -152.2(3) . . . . ?
N1 C21 C22 O23 27.7(3) . . . . ?
O24 C22 O23 Y1 -167.7(2) . . . . ?
C21 C22 O23 Y1 12.4(3) . . . . ?
C3 N4 C31 C32 -166.6(2) . . . . ?
C5 N4 C31 C32 72.3(3) . . . . ?
Y1 N4 C31 C32 -43.8(2) . . . . ?
N4 C31 C32 O34 -154.7(2) . . . . ?
N4 C31 C32 O33 26.2(3) . . . . ?
O34 C32 O33 Y1 -166.3(2) . . . . ?
C31 C32 O33 Y1 12.7(3) . . . . ?
Y1 O43 C42 O44 -150.9(2) . . . . ?
Y1 O43 C42 C41 26.8(3) . . . . ?
C9 N10 C41 C42 -162.8(2) . . . . ?
C11 N10 C41 C42 76.2(3) . . . . ?
Y1 N10 C41 C42 -40.4(2) . . . . ?
O44 C42 C41 N10 -167.1(2) . . . . ?
O43 C42 C41 N10 15.0(3) . . . . ?
C6 N7 C51 C52 166.8(2) . . . . ?
C8 N7 C51 C52 47.7(3) . . . . ?
Y1 N7 C51 C52 -74.7(2) . . . . ?
N7 C51 C52 C57 -128.3(2) . . . . ?
N7 C51 C52 C53 55.8(3) . . . . ?
C57 C52 C53 O58 178.2(2) . . . . ?
C51 C52 C53 O58 -5.9(4) . . . . ?
C57 C52 C53 C54 -1.3(4) . . . . ?
C51 C52 C53 C54 174.6(2) . . . . ?
O58 C53 C54 C55 -178.6(2) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
O58 C53 C54 C62 0.9(4) . . . . ?
C52 C53 C54 C62 -179.6(2) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C62 C54 C55 C56 -179.8(3) . . . . ?
C54 C55 C56 C57 0.0(4) . . . . ?
C54 C55 C56 N59 179.3(3) . . . . ?
C53 C52 C57 C56 0.9(4) . . . . ?
C51 C52 C57 C56 -174.9(2) . . . . ?
C55 C56 C57 C52 -0.3(4) . . . . ?
N59 C56 C57 C52 -179.6(3) . . . . ?
C52 C53 O58 Y1 -9.4(4) . . . . ?
C54 C53 O58 Y1 170.11(19) . . . . ?
C55 C56 N59 O61 -7.5(4) . . . . ?
C57 C56 N59 O61 171.8(3) . . . . ?
C55 C56 N59 O60 172.8(3) . . . . ?
C57 C56 N59 O60 -7.9(4) . . . . ?
C55 C54 C62 C63 174.0(3) . . . . ?
C53 C54 C62 C63 -5.4(5) . . . . ?
C54 C62 C63 C64 -174.8(3) . . . . ?
C62 C63 C64 N72 179.4(3) . . . . ?
C62 C63 C64 C65 -1.8(4) . . . . ?
N72 C64 C65 C66 -5.9(3) . . . . ?
C63 C64 C65 C66 175.2(3) . . . . ?
N72 C64 C65 C73 109.2(2) . . . . ?
C63 C64 C65 C73 -69.6(3) . . . . ?
N72 C64 C65 C74 -124.0(3) . . . . ?
C63 C64 C65 C74 57.1(4) . . . . ?
C73 C65 C66 C71 -109.8(3) . . . . ?
C74 C65 C66 C71 125.2(3) . . . . ?
C64 C65 C66 C71 4.6(3) . . . . ?
C73 C65 C66 C67 69.4(4) . . . . ?
C74 C65 C66 C67 -55.6(4) . . . . ?
C64 C65 C66 C67 -176.3(3) . . . . ?
C71 C66 C67 C68 -0.5(4) . . . . ?
C65 C66 C67 C68 -179.7(3) . . . . ?
C66 C67 C68 C69 0.4(5) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C68 C69 C70 C71 -0.6(5) . . . . ?
C67 C66 C71 C70 0.1(4) . . . . ?
C65 C66 C71 C70 179.4(3) . . . . ?
C67 C66 C71 N72 178.8(3) . . . . ?
C65 C66 C71 N72 -1.9(3) . . . . ?
C69 C70 C71 C66 0.4(4) . . . . ?
C69 C70 C71 N72 -177.9(3) . . . . ?
C63 C64 N72 C71 -175.8(2) . . . . ?
C65 C64 N72 C71 5.2(3) . . . . ?
C63 C64 N72 C75 4.0(4) . . . . ?
C65 C64 N72 C75 -174.9(2) . . . . ?
C66 C71 N72 C64 -2.1(3) . . . . ?
C70 C71 N72 C64 176.4(3) . . . . ?
C66 C71 N72 C75 178.0(2) . . . . ?
C70 C71 N72 C75 -3.5(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_NB153
_database_code_depnum_ccdc_archive 'CCDC 2477727'
loop_
_audit_author_name
_audit_author_address
'CORDIER Marie'
;ISCR Rennes
France
;
_audit_update_record             
;
2025-08-01 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 19 juin 2024                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H42 Dy N7 O12 [+ solvent]'
_chemical_formula_sum            'C34 H42 Dy N7 O12'
_chemical_formula_weight         903.24
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   52.331(6)
_cell_length_b                   11.4130(13)
_cell_length_c                   16.8157(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.896(5)
_cell_angle_gamma                90
_cell_volume                     9659.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.1574
_cell_measurement_theta_max      26.8358
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0095806
_diffrn_orient_matrix_UB_21      -0.0156690
_diffrn_orient_matrix_UB_31      0.0075802
_diffrn_orient_matrix_UB_12      -0.0481248
_diffrn_orient_matrix_UB_22      0.0535714
_diffrn_orient_matrix_UB_32      0.0499129
_diffrn_orient_matrix_UB_13      -0.0487533
_diffrn_orient_matrix_UB_23      -0.0094816
_diffrn_orient_matrix_UB_33      -0.0368301


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3656
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.880

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0435
_diffrn_reflns_av_r_equivalents  0.0557
_diffrn_reflns_number            53537
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             11047
_reflns_number_gt                8764
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

Squeeze procedure was used to remove the contribution of solvent molecule(s)
whose contribution could not be precisely determined.
Ethyl acetate and methanol are the crystallization solvents. Water molecules
are also present in the cavities.
;

# start Validation Reply Form
_vrf_PLAT420_NB153               
;
PROBLEM: D-H Bond Without Acceptor  O12      --H12A     .     Please Check
RESPONSE: H12A and H12B  were introduced in the structural model through
Fourier difference maps analysis. No constraints were applied to those atoms.
;
# end Validation Reply Form

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2024)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11047
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.090

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Dy Dy -0.1892 4.4098 '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'

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 0.09478(2) 0.72671(2) 0.33504(2) 0.02695(5) Uani 1 1 d . . . . .
O1 O 0.08474(4) 0.87276(19) 0.23576(13) 0.0357(5) Uani 1 1 d . . . . .
O2 O 0.05573(6) 0.9662(3) 0.1354(2) 0.0890(11) Uani 1 1 d . . . . .
O3 O 0.05081(4) 0.75820(19) 0.33834(14) 0.0367(5) Uani 1 1 d . . . . .
O4 O 0.01702(5) 0.7162(2) 0.3883(2) 0.0608(8) Uani 1 1 d . . . . .
O5 O 0.10326(4) 0.6891(2) 0.47479(13) 0.0379(5) Uani 1 1 d . . . . .
O6 O 0.12948(5) 0.6239(3) 0.59518(15) 0.0584(7) Uani 1 1 d . . . . .
O7 O 0.13686(4) 0.80915(19) 0.38225(12) 0.0293(4) Uani 1 1 d . . . . .
O8 O 0.23912(4) 0.8032(2) 0.26425(15) 0.0471(6) Uani 1 1 d . . . . .
O9 O 0.25673(4) 0.8059(2) 0.39663(15) 0.0475(6) Uani 1 1 d . . . . .
O10 O 0.19926(6) 0.8614(3) 1.03649(16) 0.0683(8) Uani 1 1 d . . . . .
O11 O 0.15877(6) 0.8492(3) 1.04488(15) 0.0631(8) Uani 1 1 d . . . . .
O12 O 0.09105(4) 0.9159(2) 0.40317(16) 0.0411(6) Uani 1 1 d . . . . .
H12A H 0.0813(7) 0.917(3) 0.430(2) 0.049 Uiso 1 1 d . U . . .
H12B H 0.0835(8) 0.971(3) 0.373(2) 0.049 Uiso 1 1 d . U . . .
N1 N 0.12192(5) 0.6745(2) 0.22705(15) 0.0322(5) Uani 1 1 d . . . . .
N2 N 0.06257(5) 0.6547(3) 0.19390(17) 0.0393(6) Uani 1 1 d . . . . .
N3 N 0.06881(5) 0.5319(3) 0.35241(18) 0.0426(7) Uani 1 1 d . . . . .
N4 N 0.12741(5) 0.5471(2) 0.38503(17) 0.0400(6) Uani 1 1 d . . . . .
N5 N 0.23728(5) 0.8065(2) 0.33595(17) 0.0354(6) Uani 1 1 d . . . . .
N6 N 0.14106(5) 0.9018(2) 0.66284(14) 0.0284(5) Uani 1 1 d . . . . .
N7 N 0.17506(7) 0.8593(3) 1.00476(18) 0.0493(7) Uani 1 1 d . . . . .
C1 C 0.10286(6) 0.6652(4) 0.14329(19) 0.0438(8) Uani 1 1 d . . . . .
H1A H 0.111779 0.626041 0.105636 0.053 Uiso 1 1 calc R U . . .
H1B H 0.097751 0.744924 0.121576 0.053 Uiso 1 1 calc R U . . .
C2 C 0.07804(7) 0.5973(4) 0.1435(2) 0.0488(9) Uani 1 1 d . . . . .
H2A H 0.066749 0.589346 0.085953 0.059 Uiso 1 1 calc R U . . .
H2B H 0.083116 0.517621 0.165393 0.059 Uiso 1 1 calc R U . . .
C3 C 0.04237(7) 0.5686(3) 0.2075(2) 0.0459(8) Uani 1 1 d . . . . .
H3A H 0.028467 0.611282 0.225579 0.055 Uiso 1 1 calc R U . . .
H3B H 0.033740 0.528696 0.154706 0.055 Uiso 1 1 calc R U . . .
C4 C 0.05497(7) 0.4787(3) 0.2715(2) 0.0500(9) Uani 1 1 d . . . . .
H4A H 0.041067 0.424531 0.279270 0.060 Uiso 1 1 calc R U . . .
H4B H 0.067884 0.432196 0.251292 0.060 Uiso 1 1 calc R U . . .
C5 C 0.08755(7) 0.4418(3) 0.4015(3) 0.0501(9) Uani 1 1 d . . . . .
H5A H 0.092184 0.462656 0.460914 0.060 Uiso 1 1 calc R U . . .
H5B H 0.078712 0.364362 0.394637 0.060 Uiso 1 1 calc R U . . .
C6 C 0.11229(7) 0.4348(3) 0.3740(3) 0.0494(9) Uani 1 1 d . . . . .
H6A H 0.123854 0.372456 0.405740 0.059 Uiso 1 1 calc R U . . .
H6B H 0.107542 0.412427 0.314835 0.059 Uiso 1 1 calc R U . . .
C7 C 0.14782(6) 0.5392(3) 0.3383(2) 0.0428(8) Uani 1 1 d . . . . .
H7A H 0.155763 0.459817 0.345767 0.051 Uiso 1 1 calc R U . . .
H7B H 0.162158 0.596215 0.361687 0.051 Uiso 1 1 calc R U . . .
C8 C 0.13679(6) 0.5628(3) 0.2475(2) 0.0405(8) Uani 1 1 d . . . . .
H8A H 0.151660 0.563350 0.221627 0.049 Uiso 1 1 calc R U . . .
H8B H 0.124814 0.497481 0.222534 0.049 Uiso 1 1 calc R U . . .
C9 C 0.04881(7) 0.7613(3) 0.1520(2) 0.0457(9) Uani 1 1 d . . . . .
H9A H 0.031656 0.769571 0.165597 0.055 Uiso 1 1 calc R U . . .
H9B H 0.044848 0.750132 0.091431 0.055 Uiso 1 1 calc R U . . .
C10 C 0.06443(7) 0.8736(4) 0.1751(2) 0.0512(10) Uani 1 1 d . . . . .
C11 C 0.04940(7) 0.5679(3) 0.3970(2) 0.0486(9) Uani 1 1 d . . . . .
H11A H 0.058168 0.566823 0.457148 0.058 Uiso 1 1 calc R U . . .
H11B H 0.034709 0.510218 0.385758 0.058 Uiso 1 1 calc R U . . .
C12 C 0.03795(6) 0.6889(3) 0.3726(2) 0.0395(7) Uani 1 1 d . . . . .
C13 C 0.14007(7) 0.5673(3) 0.4738(2) 0.0455(8) Uani 1 1 d . . . . .
H13A H 0.156530 0.613153 0.479558 0.055 Uiso 1 1 calc R U . . .
H13B H 0.145238 0.490602 0.500966 0.055 Uiso 1 1 calc R U . . .
C14 C 0.12288(7) 0.6309(3) 0.5188(2) 0.0427(8) Uani 1 1 d . . . . .
C15 C 0.13969(6) 0.7743(3) 0.22022(18) 0.0323(7) Uani 1 1 d . . . . .
H15A H 0.129035 0.847231 0.212241 0.039 Uiso 1 1 calc R U . . .
H15B H 0.145703 0.762493 0.169868 0.039 Uiso 1 1 calc R U . . .
C16 C 0.16376(6) 0.7923(3) 0.29186(18) 0.0281(6) Uani 1 1 d . . . . .
C17 C 0.18876(6) 0.7920(3) 0.28065(18) 0.0289(6) Uani 1 1 d . . . . .
H17 H 0.190977 0.780336 0.226995 0.035 Uiso 1 1 calc R U . . .
C18 C 0.21089(5) 0.8089(3) 0.34789(19) 0.0292(6) Uani 1 1 d . . . . .
C19 C 0.20857(5) 0.8239(3) 0.42691(18) 0.0307(6) Uani 1 1 d . . . . .
H19 H 0.224057 0.830986 0.472047 0.037 Uiso 1 1 calc R U . . .
C20 C 0.18330(6) 0.8288(3) 0.44075(18) 0.0291(6) Uani 1 1 d . . . . .
C21 C 0.16016(5) 0.8119(3) 0.37264(17) 0.0275(6) Uani 1 1 d . . . . .
C22 C 0.18234(6) 0.8441(3) 0.52488(18) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.198886 0.838895 0.565919 0.038 Uiso 1 1 calc R U . . .
C23 C 0.16098(6) 0.8650(3) 0.55286(18) 0.0300(6) Uani 1 1 d . . . . .
H23 H 0.144217 0.874802 0.513486 0.036 Uiso 1 1 calc R U . . .
C24 C 0.16221(5) 0.8730(3) 0.63838(18) 0.0288(6) Uani 1 1 d . . . . .
C25 C 0.18539(6) 0.8437(3) 0.71295(18) 0.0306(6) Uani 1 1 d . . . . .
C26 C 0.17270(6) 0.8650(3) 0.78295(18) 0.0314(6) Uani 1 1 d . . . . .
C27 C 0.14625(6) 0.8958(3) 0.74955(17) 0.0299(6) Uani 1 1 d . . . . .
C28 C 0.19257(7) 0.7132(3) 0.7113(2) 0.0409(8) Uani 1 1 d . . . . .
H28A H 0.206249 0.693187 0.762141 0.061 Uiso 1 1 calc R U . . .
H28B H 0.199333 0.697810 0.663408 0.061 Uiso 1 1 calc R U . . .
H28C H 0.176703 0.665420 0.707257 0.061 Uiso 1 1 calc R U . . .
C29 C 0.20973(6) 0.9235(3) 0.7211(2) 0.0412(8) Uani 1 1 d . . . . .
H29A H 0.203862 1.005148 0.711550 0.062 Uiso 1 1 calc R U . . .
H29B H 0.218961 0.900469 0.680063 0.062 Uiso 1 1 calc R U . . .
H29C H 0.221835 0.915789 0.776720 0.062 Uiso 1 1 calc R U . . .
C30 C 0.11504(6) 0.9342(3) 0.60688(18) 0.0344(7) Uani 1 1 d . . . . .
H30A H 0.117260 1.000364 0.572235 0.052 Uiso 1 1 calc R U . . .
H30B H 0.102926 0.956532 0.639588 0.052 Uiso 1 1 calc R U . . .
H30C H 0.107639 0.867185 0.571627 0.052 Uiso 1 1 calc R U . . .
C31 C 0.18298(6) 0.8551(3) 0.86754(19) 0.0374(7) Uani 1 1 d . . . . .
H31 H 0.201178 0.837663 0.892241 0.045 Uiso 1 1 calc R U . . .
C32 C 0.16515(7) 0.8722(3) 0.91461(18) 0.0372(7) Uani 1 1 d . . . . .
C33 C 0.13862(7) 0.8999(3) 0.88179(19) 0.0381(7) Uani 1 1 d . . . . .
H33 H 0.127296 0.908923 0.916931 0.046 Uiso 1 1 calc R U . . .
C34 C 0.12870(6) 0.9143(3) 0.79684(19) 0.0375(7) Uani 1 1 d . . . . .
H34 H 0.110721 0.935780 0.772325 0.045 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 2.309(2) . ?
Dy1 O1 2.315(2) . ?
Dy1 O7 2.3252(19) . ?
Dy1 O3 2.344(2) . ?
Dy1 O12 2.477(2) . ?
Dy1 N2 2.638(3) . ?
Dy1 N4 2.653(3) . ?
Dy1 N1 2.661(2) . ?
Dy1 N3 2.663(3) . ?
O1 C10 1.255(4) . ?
O2 C10 1.266(5) . ?
O3 C12 1.274(4) . ?
O4 C12 1.235(4) . ?
O5 C14 1.275(4) . ?
O6 C14 1.238(4) . ?
O7 C21 1.274(3) . ?
O8 N5 1.236(3) . ?
O9 N5 1.228(3) . ?
O10 N7 1.233(4) . ?
O11 N7 1.229(4) . ?
O12 H12A 0.76(4) . ?
O12 H12B 0.84(4) . ?
N1 C8 1.484(4) . ?
N1 C1 1.490(4) . ?
N1 C15 1.495(4) . ?
N2 C2 1.476(4) . ?
N2 C9 1.489(5) . ?
N2 C3 1.506(4) . ?
N3 C11 1.476(4) . ?
N3 C4 1.484(5) . ?
N3 C5 1.502(4) . ?
N4 C13 1.476(4) . ?
N4 C6 1.491(4) . ?
N4 C7 1.492(4) . ?
N5 C18 1.449(3) . ?
N6 C24 1.323(3) . ?
N6 C27 1.410(4) . ?
N6 C30 1.475(4) . ?
N7 C32 1.469(4) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.503(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.492(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.517(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.500(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.372(4) . ?
C16 C21 1.439(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C19 C20 1.405(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.434(4) . ?
C20 C22 1.440(4) . ?
C22 C23 1.347(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.524(4) . ?
C25 C26 1.521(4) . ?
C25 C28 1.538(4) . ?
C25 C29 1.542(4) . ?
C26 C31 1.381(4) . ?
C26 C27 1.389(4) . ?
C27 C34 1.386(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 1.393(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(5) . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Dy1 O1 144.10(8) . . ?
O5 Dy1 O7 80.08(7) . . ?
O1 Dy1 O7 87.80(7) . . ?
O5 Dy1 O3 85.45(8) . . ?
O1 Dy1 O3 82.90(7) . . ?
O7 Dy1 O3 140.68(7) . . ?
O5 Dy1 O12 73.08(9) . . ?
O1 Dy1 O12 71.03(8) . . ?
O7 Dy1 O12 71.13(7) . . ?
O3 Dy1 O12 69.71(8) . . ?
O5 Dy1 N2 139.03(8) . . ?
O1 Dy1 N2 67.20(8) . . ?
O7 Dy1 N2 138.18(7) . . ?
O3 Dy1 N2 71.31(8) . . ?
O12 Dy1 N2 125.16(9) . . ?
O5 Dy1 N4 66.81(8) . . ?
O1 Dy1 N4 141.63(8) . . ?
O7 Dy1 N4 74.77(8) . . ?
O3 Dy1 N4 131.43(8) . . ?
O12 Dy1 N4 130.72(9) . . ?
N2 Dy1 N4 103.99(9) . . ?
O5 Dy1 N1 131.52(8) . . ?
O1 Dy1 N1 74.18(8) . . ?
O7 Dy1 N1 72.00(7) . . ?
O3 Dy1 N1 139.57(8) . . ?
O12 Dy1 N1 129.43(8) . . ?
N2 Dy1 N1 69.23(8) . . ?
N4 Dy1 N1 68.02(8) . . ?
O5 Dy1 N3 72.22(9) . . ?
O1 Dy1 N3 131.16(8) . . ?
O7 Dy1 N3 139.85(8) . . ?
O3 Dy1 N3 65.91(8) . . ?
O12 Dy1 N3 124.73(9) . . ?
N2 Dy1 N3 67.62(9) . . ?
N4 Dy1 N3 67.89(9) . . ?
N1 Dy1 N3 105.77(8) . . ?
C10 O1 Dy1 124.4(2) . . ?
C12 O3 Dy1 124.0(2) . . ?
C14 O5 Dy1 126.0(2) . . ?
C21 O7 Dy1 144.75(19) . . ?
Dy1 O12 H12A 116(3) . . ?
Dy1 O12 H12B 117(3) . . ?
H12A O12 H12B 94(4) . . ?
C8 N1 C1 109.3(3) . . ?
C8 N1 C15 112.0(2) . . ?
C1 N1 C15 104.6(2) . . ?
C8 N1 Dy1 112.23(18) . . ?
C1 N1 Dy1 108.46(17) . . ?
C15 N1 Dy1 109.96(17) . . ?
C2 N2 C9 111.1(3) . . ?
C2 N2 C3 108.4(3) . . ?
C9 N2 C3 109.7(3) . . ?
C2 N2 Dy1 109.82(19) . . ?
C9 N2 Dy1 106.18(19) . . ?
C3 N2 Dy1 111.64(19) . . ?
C11 N3 C4 110.4(3) . . ?
C11 N3 C5 110.4(3) . . ?
C4 N3 C5 107.8(3) . . ?
C11 N3 Dy1 105.4(2) . . ?
C4 N3 Dy1 112.1(2) . . ?
C5 N3 Dy1 110.82(19) . . ?
C13 N4 C6 109.6(3) . . ?
C13 N4 C7 110.8(3) . . ?
C6 N4 C7 108.3(3) . . ?
C13 N4 Dy1 105.75(19) . . ?
C6 N4 Dy1 110.6(2) . . ?
C7 N4 Dy1 111.80(19) . . ?
O9 N5 O8 122.8(2) . . ?
O9 N5 C18 119.3(2) . . ?
O8 N5 C18 117.9(3) . . ?
C24 N6 C27 111.6(2) . . ?
C24 N6 C30 124.7(2) . . ?
C27 N6 C30 123.7(2) . . ?
O11 N7 O10 123.3(3) . . ?
O11 N7 C32 118.3(3) . . ?
O10 N7 C32 118.4(3) . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 112.3(3) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 N2 111.5(3) . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 112.7(3) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 N3 111.0(3) . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N3 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 113.0(3) . . ?
N4 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 113.2(3) . . ?
N4 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 114.9(3) . . ?
N1 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N2 C9 C10 114.4(3) . . ?
N2 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O1 C10 O2 122.5(4) . . ?
O1 C10 C9 118.7(3) . . ?
O2 C10 C9 118.7(3) . . ?
N3 C11 C12 113.1(3) . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 O3 123.4(3) . . ?
O4 C12 C11 118.7(3) . . ?
O3 C12 C11 118.0(3) . . ?
N4 C13 C14 114.7(3) . . ?
N4 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N4 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O6 C14 O5 125.9(3) . . ?
O6 C14 C13 117.0(3) . . ?
O5 C14 C13 117.1(3) . . ?
N1 C15 C16 116.5(2) . . ?
N1 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C21 120.4(3) . . ?
C17 C16 C15 120.8(3) . . ?
C21 C16 C15 118.8(2) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 N5 118.4(3) . . ?
C17 C18 N5 119.8(3) . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 C22 117.1(3) . . ?
C21 C20 C22 123.5(2) . . ?
O7 C21 C20 122.0(2) . . ?
O7 C21 C16 119.6(3) . . ?
C20 C21 C16 118.4(2) . . ?
C23 C22 C20 128.3(3) . . ?
C23 C22 H22 115.8 . . ?
C20 C22 H22 115.8 . . ?
C22 C23 C24 123.5(3) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
N6 C24 C23 121.3(3) . . ?
N6 C24 C25 110.1(2) . . ?
C23 C24 C25 128.4(2) . . ?
C26 C25 C24 100.6(2) . . ?
C26 C25 C28 109.2(2) . . ?
C24 C25 C28 110.0(2) . . ?
C26 C25 C29 111.2(2) . . ?
C24 C25 C29 113.3(3) . . ?
C28 C25 C29 112.0(2) . . ?
C31 C26 C27 120.1(3) . . ?
C31 C26 C25 130.9(3) . . ?
C27 C26 C25 109.0(2) . . ?
C34 C27 C26 123.4(3) . . ?
C34 C27 N6 128.0(3) . . ?
C26 C27 N6 108.6(2) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 C32 116.2(3) . . ?
C26 C31 H31 121.9 . . ?
C32 C31 H31 121.9 . . ?
C33 C32 C31 124.1(3) . . ?
C33 C32 N7 117.8(3) . . ?
C31 C32 N7 118.1(3) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C27 C34 C33 116.9(3) . . ?
C27 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?

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
C8 N1 C1 C2 78.6(3) . . . . ?
C15 N1 C1 C2 -161.3(3) . . . . ?
Dy1 N1 C1 C2 -44.0(3) . . . . ?
C9 N2 C2 C1 73.0(4) . . . . ?
C3 N2 C2 C1 -166.4(3) . . . . ?
Dy1 N2 C2 C1 -44.2(3) . . . . ?
N1 C1 C2 N2 62.7(4) . . . . ?
C2 N2 C3 C4 76.3(4) . . . . ?
C9 N2 C3 C4 -162.2(3) . . . . ?
Dy1 N2 C3 C4 -44.8(3) . . . . ?
C11 N3 C4 C3 77.4(3) . . . . ?
C5 N3 C4 C3 -162.0(3) . . . . ?
Dy1 N3 C4 C3 -39.8(3) . . . . ?
N2 C3 C4 N3 58.0(4) . . . . ?
C11 N3 C5 C6 -160.4(3) . . . . ?
C4 N3 C5 C6 79.1(3) . . . . ?
Dy1 N3 C5 C6 -44.0(3) . . . . ?
C13 N4 C6 C5 72.1(4) . . . . ?
C7 N4 C6 C5 -166.9(3) . . . . ?
Dy1 N4 C6 C5 -44.1(3) . . . . ?
N3 C5 C6 N4 61.1(4) . . . . ?
C13 N4 C7 C8 -158.9(3) . . . . ?
C6 N4 C7 C8 80.8(3) . . . . ?
Dy1 N4 C7 C8 -41.2(3) . . . . ?
C1 N1 C8 C7 -155.8(3) . . . . ?
C15 N1 C8 C7 88.9(3) . . . . ?
Dy1 N1 C8 C7 -35.4(3) . . . . ?
N4 C7 C8 N1 53.1(4) . . . . ?
C2 N2 C9 C10 -92.2(4) . . . . ?
C3 N2 C9 C10 148.0(3) . . . . ?
Dy1 N2 C9 C10 27.2(3) . . . . ?
Dy1 O1 C10 O2 160.4(3) . . . . ?
Dy1 O1 C10 C9 -15.8(5) . . . . ?
N2 C9 C10 O1 -12.0(5) . . . . ?
N2 C9 C10 O2 171.7(3) . . . . ?
C4 N3 C11 C12 -85.4(4) . . . . ?
C5 N3 C11 C12 155.6(3) . . . . ?
Dy1 N3 C11 C12 35.9(3) . . . . ?
Dy1 O3 C12 O4 165.4(3) . . . . ?
Dy1 O3 C12 C11 -13.2(4) . . . . ?
N3 C11 C12 O4 161.3(3) . . . . ?
N3 C11 C12 O3 -20.1(5) . . . . ?
C6 N4 C13 C14 -87.8(3) . . . . ?
C7 N4 C13 C14 152.8(3) . . . . ?
Dy1 N4 C13 C14 31.5(3) . . . . ?
Dy1 O5 C14 O6 169.5(3) . . . . ?
Dy1 O5 C14 C13 -8.7(4) . . . . ?
N4 C13 C14 O6 162.1(3) . . . . ?
N4 C13 C14 O5 -19.6(4) . . . . ?
C8 N1 C15 C16 -52.3(3) . . . . ?
C1 N1 C15 C16 -170.5(3) . . . . ?
Dy1 N1 C15 C16 73.2(3) . . . . ?
N1 C15 C16 C17 122.9(3) . . . . ?
N1 C15 C16 C21 -58.2(4) . . . . ?
C21 C16 C17 C18 1.0(4) . . . . ?
C15 C16 C17 C18 180.0(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C16 C17 C18 N5 178.9(3) . . . . ?
O9 N5 C18 C19 7.3(4) . . . . ?
O8 N5 C18 C19 -173.9(3) . . . . ?
O9 N5 C18 C17 -170.4(3) . . . . ?
O8 N5 C18 C17 8.4(4) . . . . ?
C17 C18 C19 C20 -3.4(5) . . . . ?
N5 C18 C19 C20 178.9(3) . . . . ?
C18 C19 C20 C21 3.2(5) . . . . ?
C18 C19 C20 C22 179.8(3) . . . . ?
Dy1 O7 C21 C20 -146.4(3) . . . . ?
Dy1 O7 C21 C16 30.7(5) . . . . ?
C19 C20 C21 O7 176.2(3) . . . . ?
C22 C20 C21 O7 -0.1(5) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C22 C20 C21 C16 -177.3(3) . . . . ?
C17 C16 C21 O7 -178.4(3) . . . . ?
C15 C16 C21 O7 2.6(4) . . . . ?
C17 C16 C21 C20 -1.1(4) . . . . ?
C15 C16 C21 C20 179.9(3) . . . . ?
C19 C20 C22 C23 171.5(3) . . . . ?
C21 C20 C22 C23 -12.1(5) . . . . ?
C20 C22 C23 C24 176.8(3) . . . . ?
C27 N6 C24 C23 175.5(3) . . . . ?
C30 N6 C24 C23 -3.4(4) . . . . ?
C27 N6 C24 C25 -0.4(3) . . . . ?
C30 N6 C24 C25 -179.4(3) . . . . ?
C22 C23 C24 N6 175.2(3) . . . . ?
C22 C23 C24 C25 -9.7(5) . . . . ?
N6 C24 C25 C26 -1.2(3) . . . . ?
C23 C24 C25 C26 -176.8(3) . . . . ?
N6 C24 C25 C28 113.9(3) . . . . ?
C23 C24 C25 C28 -61.7(4) . . . . ?
N6 C24 C25 C29 -120.0(3) . . . . ?
C23 C24 C25 C29 64.5(4) . . . . ?
C24 C25 C26 C31 -179.6(3) . . . . ?
C28 C25 C26 C31 64.8(4) . . . . ?
C29 C25 C26 C31 -59.3(4) . . . . ?
C24 C25 C26 C27 2.4(3) . . . . ?
C28 C25 C26 C27 -113.2(3) . . . . ?
C29 C25 C26 C27 122.6(3) . . . . ?
C31 C26 C27 C34 -2.2(5) . . . . ?
C25 C26 C27 C34 176.0(3) . . . . ?
C31 C26 C27 N6 178.9(3) . . . . ?
C25 C26 C27 N6 -2.8(3) . . . . ?
C24 N6 C27 C34 -176.7(3) . . . . ?
C30 N6 C27 C34 2.3(5) . . . . ?
C24 N6 C27 C26 2.1(3) . . . . ?
C30 N6 C27 C26 -179.0(3) . . . . ?
C27 C26 C31 C32 2.9(5) . . . . ?
C25 C26 C31 C32 -174.9(3) . . . . ?
C26 C31 C32 C33 -1.2(5) . . . . ?
C26 C31 C32 N7 178.3(3) . . . . ?
O11 N7 C32 C33 15.0(5) . . . . ?
O10 N7 C32 C33 -163.7(3) . . . . ?
O11 N7 C32 C31 -164.6(3) . . . . ?
O10 N7 C32 C31 16.7(5) . . . . ?
C31 C32 C33 C34 -1.3(5) . . . . ?
N7 C32 C33 C34 179.1(3) . . . . ?
C26 C27 C34 C33 -0.4(5) . . . . ?
N6 C27 C34 C33 178.3(3) . . . . ?
C32 C33 C34 C27 2.1(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job_sq.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (NB153)                                     #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


####################################################################### 
# 
# 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_NB150_2
_database_code_depnum_ccdc_archive 'CCDC 2346663'
loop_
_audit_author_name
_audit_author_address
'Marie DALLON'
;ISCR CNRS UR
France
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 juin 2022                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H40 N7 O11 Y'
_chemical_formula_sum            'C34 H40 N7 O11 Y'
_chemical_formula_weight         811.64
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4468(10)
_cell_length_b                   15.103(2)
_cell_length_c                   16.446(2)
_cell_angle_alpha                84.413(4)
_cell_angle_beta                 76.829(4)
_cell_angle_gamma                76.662(4)
_cell_volume                     2220.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      2.5467
_cell_measurement_theta_max      27.5117
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0049933
_diffrn_orient_matrix_UB_21      0.0447870
_diffrn_orient_matrix_UB_31      0.1017943
_diffrn_orient_matrix_UB_12      0.0373066
_diffrn_orient_matrix_UB_22      -0.0565650
_diffrn_orient_matrix_UB_32      0.0070272
_diffrn_orient_matrix_UB_13      0.0458699
_diffrn_orient_matrix_UB_23      0.0300870
_diffrn_orient_matrix_UB_33      -0.0299897


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             840
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.921

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0311
_diffrn_reflns_av_r_equivalents  0.0362
_diffrn_reflns_number            45382
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             10132
_reflns_number_gt                8709
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+4.6209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10132
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.454
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.083

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.03359(3) 0.22232(2) 0.83816(2) 0.01911(8) Uani 1 1 d . . . . .
O1 O 0.2757(2) 0.23932(14) 0.81144(12) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.4344(2) 0.31986(16) 0.73720(15) 0.0344(5) Uani 1 1 d . . . . .
O3 O 0.1610(2) 0.09359(15) 0.89974(14) 0.0331(5) Uani 1 1 d . . . . .
O4 O 0.3649(3) 0.05416(19) 0.9534(2) 0.0637(9) Uani 1 1 d . . . . .
O5 O -0.0629(2) 0.10997(14) 0.80099(13) 0.0285(4) Uani 1 1 d . . . . .
O6 O -0.1874(3) -0.00138(17) 0.83441(17) 0.0429(6) Uani 1 1 d . . . . .
O7 O 0.0863(2) 0.24532(13) 0.69843(11) 0.0214(4) Uani 1 1 d . . . . .
O8 O -0.2608(3) 0.50221(16) 0.46049(15) 0.0369(5) Uani 1 1 d . . . . .
O9 O -0.0513(3) 0.46163(19) 0.37280(14) 0.0444(6) Uani 1 1 d . . . . .
O10 O 1.2150(3) 0.1535(2) 0.3801(2) 0.0632(9) Uani 1 1 d . . . . .
O11 O 1.2992(3) 0.05636(18) 0.4724(2) 0.0502(7) Uani 1 1 d . . . . .
N1 N -0.1864(2) 0.34445(16) 0.80517(14) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.0616(3) 0.38397(16) 0.85872(14) 0.0226(5) Uani 1 1 d . . . . .
N3 N 0.0457(3) 0.24065(19) 0.99048(16) 0.0299(5) Uani 1 1 d . . . . .
N4 N -0.2071(3) 0.19876(17) 0.93876(15) 0.0268(5) Uani 1 1 d . . . . .
N5 N -0.1315(3) 0.45795(17) 0.44292(16) 0.0289(5) Uani 1 1 d . . . . .
N6 N 0.6112(3) 0.13437(16) 0.61740(15) 0.0247(5) Uani 1 1 d . . . . .
N7 N 1.1972(3) 0.1078(2) 0.4455(2) 0.0392(7) Uani 1 1 d . . . . .
C1 C -0.1544(3) 0.43726(19) 0.79235(18) 0.0234(5) Uani 1 1 d . . . . .
H1A H -0.249020 0.483067 0.795871 0.028 Uiso 1 1 calc R U . . .
H1B H -0.092241 0.443750 0.735767 0.028 Uiso 1 1 calc R U . . .
C2 C -0.0741(3) 0.4554(2) 0.85695(19) 0.0251(6) Uani 1 1 d . . . . .
H2A H -0.046842 0.515392 0.843679 0.030 Uiso 1 1 calc R U . . .
H2B H -0.141493 0.457294 0.912815 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1109(3) 0.3872(2) 0.93784(18) 0.0291(6) Uani 1 1 d . . . . .
H3A H 0.095430 0.451539 0.951746 0.035 Uiso 1 1 calc R U . . .
H3B H 0.218634 0.359875 0.929862 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0267(4) 0.3368(2) 1.00960(19) 0.0338(7) Uani 1 1 d . . . . .
H4A H 0.063736 0.339511 1.060789 0.041 Uiso 1 1 calc R U . . .
H4B H -0.080338 0.366445 1.020227 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0681(4) 0.1986(3) 1.04910(19) 0.0359(7) Uani 1 1 d . . . . .
H5A H -0.078410 0.218088 1.106312 0.043 Uiso 1 1 calc R U . . .
H5B H -0.034244 0.131515 1.049577 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2178(4) 0.2250(2) 1.02504(19) 0.0319(7) Uani 1 1 d . . . . .
H6A H -0.289431 0.194570 1.064747 0.038 Uiso 1 1 calc R U . . .
H6B H -0.255495 0.291678 1.028668 0.038 Uiso 1 1 calc R U . . .
C7 C -0.3369(3) 0.2507(2) 0.90536(18) 0.0267(6) Uani 1 1 d . . . . .
H7A H -0.428277 0.254419 0.949771 0.032 Uiso 1 1 calc R U . . .
H7B H -0.348610 0.218162 0.858714 0.032 Uiso 1 1 calc R U . . .
C8 C -0.3187(3) 0.3458(2) 0.87465(17) 0.0244(6) Uani 1 1 d . . . . .
H8A H -0.409019 0.379215 0.855215 0.029 Uiso 1 1 calc R U . . .
H8B H -0.308045 0.378515 0.921470 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1843(3) 0.3978(2) 0.78846(19) 0.0255(6) Uani 1 1 d . . . . .
H9A H 0.223267 0.450174 0.798774 0.031 Uiso 1 1 calc R U . . .
H9B H 0.146369 0.411922 0.736263 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3093(3) 0.3130(2) 0.77824(18) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.1948(4) 0.1887(3) 0.9987(2) 0.0387(8) Uani 1 1 d . . . . .
H11A H 0.193135 0.169582 1.058149 0.046 Uiso 1 1 calc R U . . .
H11B H 0.267218 0.228531 0.980774 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2450(4) 0.1054(2) 0.9469(2) 0.0388(8) Uani 1 1 d . . . . .
C13 C -0.2066(4) 0.1014(2) 0.9392(2) 0.0339(7) Uani 1 1 d . . . . .
H13A H -0.308840 0.091727 0.960981 0.041 Uiso 1 1 calc R U . . .
H13B H -0.142486 0.066626 0.976623 0.041 Uiso 1 1 calc R U . . .
C14 C -0.1489(3) 0.0670(2) 0.8514(2) 0.0311(6) Uani 1 1 d . . . . .
C15 C -0.2230(3) 0.3186(2) 0.72791(17) 0.0241(6) Uani 1 1 d . . . . .
H15A H -0.323814 0.353372 0.723802 0.029 Uiso 1 1 calc R U . . .
H15B H -0.225895 0.253111 0.733867 0.029 Uiso 1 1 calc R U . . .
C16 C -0.1160(3) 0.33495(19) 0.64771(17) 0.0219(5) Uani 1 1 d . . . . .
C17 C -0.1688(3) 0.39020(19) 0.58499(17) 0.0225(5) Uani 1 1 d . . . . .
H17 H -0.269932 0.421964 0.593967 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0726(3) 0.39934(19) 0.50777(17) 0.0235(6) Uani 1 1 d . . . . .
C19 C 0.0750(3) 0.35639(19) 0.49306(17) 0.0226(5) Uani 1 1 d . . . . .
H19 H 0.137468 0.363421 0.439771 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1334(3) 0.30216(18) 0.55681(17) 0.0206(5) Uani 1 1 d . . . . .
C21 C 0.0372(3) 0.29122(18) 0.63681(16) 0.0194(5) Uani 1 1 d . . . . .
C22 C 0.2915(3) 0.26407(19) 0.53813(17) 0.0230(5) Uani 1 1 d . . . . .
H22 H 0.343304 0.277590 0.483348 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3751(3) 0.21145(19) 0.58891(17) 0.0237(5) Uani 1 1 d . . . . .
H23 H 0.326407 0.191535 0.642342 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5320(3) 0.18493(19) 0.56568(17) 0.0224(5) Uani 1 1 d . . . . .
C25 C 0.6356(3) 0.20742(19) 0.48461(17) 0.0225(5) Uani 1 1 d . . . . .
C26 C 0.7858(3) 0.16498(19) 0.50495(18) 0.0239(6) Uani 1 1 d . . . . .
C27 C 0.7659(3) 0.12199(19) 0.58393(18) 0.0254(6) Uani 1 1 d . . . . .
C28 C 0.6124(3) 0.1584(2) 0.41209(19) 0.0320(7) Uani 1 1 d . . . . .
H28A H 0.689958 0.164724 0.362309 0.048 Uiso 1 1 calc R U . . .
H28B H 0.514385 0.185729 0.399801 0.048 Uiso 1 1 calc R U . . .
H28C H 0.617948 0.093686 0.428146 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6206(3) 0.3098(2) 0.4644(2) 0.0285(6) Uani 1 1 d . . . . .
H29A H 0.624083 0.339775 0.513942 0.043 Uiso 1 1 calc R U . . .
H29B H 0.525472 0.335156 0.447832 0.043 Uiso 1 1 calc R U . . .
H29C H 0.702550 0.320141 0.418481 0.043 Uiso 1 1 calc R U . . .
C30 C 0.5506(4) 0.0932(2) 0.6986(2) 0.0366(7) Uani 1 1 d . . . . .
H30A H 0.498999 0.141356 0.737516 0.055 Uiso 1 1 calc R U . . .
H30B H 0.632077 0.053461 0.720995 0.055 Uiso 1 1 calc R U . . .
H30C H 0.480387 0.057312 0.691645 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9274(3) 0.1625(2) 0.4586(2) 0.0283(6) Uani 1 1 d . . . . .
H31 H 0.945050 0.191176 0.404336 0.034 Uiso 1 1 calc R U . . .
C32 C 1.0438(3) 0.1154(2) 0.4956(2) 0.0314(7) Uani 1 1 d . . . . .
C33 C 1.0248(3) 0.0736(2) 0.5740(2) 0.0320(7) Uani 1 1 d . . . . .
H33 H 1.108684 0.043104 0.596126 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8820(4) 0.0765(2) 0.6207(2) 0.0302(6) Uani 1 1 d . . . . .
H34 H 0.864575 0.048612 0.675282 0.036 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 O7 2.2477(18) . ?
Y1 O5 2.292(2) . ?
Y1 O1 2.2982(19) . ?
Y1 O3 2.312(2) . ?
Y1 N1 2.563(2) . ?
Y1 N4 2.565(2) . ?
Y1 N2 2.578(2) . ?
Y1 N3 2.578(3) . ?
O1 C10 1.266(4) . ?
O2 C10 1.242(4) . ?
O3 C12 1.279(4) . ?
O4 C12 1.236(4) . ?
O5 C14 1.266(4) . ?
O6 C14 1.246(4) . ?
O7 C21 1.286(3) . ?
O8 N5 1.234(4) . ?
O9 N5 1.231(4) . ?
O10 N7 1.219(4) . ?
O11 N7 1.229(4) . ?
N1 C8 1.486(3) . ?
N1 C1 1.487(4) . ?
N1 C15 1.498(3) . ?
N2 C9 1.475(4) . ?
N2 C2 1.476(4) . ?
N2 C3 1.487(3) . ?
N3 C11 1.474(4) . ?
N3 C4 1.477(4) . ?
N3 C5 1.487(4) . ?
N4 C13 1.469(4) . ?
N4 C7 1.483(4) . ?
N4 C6 1.486(4) . ?
N5 C18 1.446(3) . ?
N6 C24 1.329(4) . ?
N6 C27 1.415(4) . ?
N6 C30 1.467(4) . ?
N7 C32 1.480(4) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.510(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.511(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.520(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.373(4) . ?
C16 C21 1.423(4) . ?
C17 C18 1.398(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(4) . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.438(4) . ?
C20 C22 1.443(4) . ?
C22 C23 1.355(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.524(4) . ?
C25 C26 1.513(4) . ?
C25 C29 1.531(4) . ?
C25 C28 1.544(4) . ?
C26 C31 1.375(4) . ?
C26 C27 1.387(4) . ?
C27 C34 1.383(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 1.395(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(5) . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Y1 O5 80.39(7) . . ?
O7 Y1 O1 77.35(7) . . ?
O5 Y1 O1 129.79(7) . . ?
O7 Y1 O3 119.71(8) . . ?
O5 Y1 O3 78.12(8) . . ?
O1 Y1 O3 75.06(8) . . ?
O7 Y1 N1 74.98(7) . . ?
O5 Y1 N1 90.94(8) . . ?
O1 Y1 N1 124.78(7) . . ?
O3 Y1 N1 159.13(8) . . ?
O7 Y1 N4 130.81(7) . . ?
O5 Y1 N4 66.43(8) . . ?
O1 Y1 N4 151.81(8) . . ?
O3 Y1 N4 88.72(8) . . ?
N1 Y1 N4 70.55(8) . . ?
O7 Y1 N2 91.29(7) . . ?
O5 Y1 N2 159.00(8) . . ?
O1 Y1 N2 65.67(7) . . ?
O3 Y1 N2 122.43(8) . . ?
N1 Y1 N2 68.22(7) . . ?
N4 Y1 N2 106.76(8) . . ?
O7 Y1 N3 156.53(8) . . ?
O5 Y1 N3 122.51(8) . . ?
O1 Y1 N3 82.92(8) . . ?
O3 Y1 N3 65.96(9) . . ?
N1 Y1 N3 107.04(8) . . ?
N4 Y1 N3 69.33(8) . . ?
N2 Y1 N3 68.83(8) . . ?
C10 O1 Y1 120.56(17) . . ?
C12 O3 Y1 117.2(2) . . ?
C14 O5 Y1 124.3(2) . . ?
C21 O7 Y1 143.39(17) . . ?
C8 N1 C1 108.5(2) . . ?
C8 N1 C15 108.1(2) . . ?
C1 N1 C15 110.0(2) . . ?
C8 N1 Y1 109.78(16) . . ?
C1 N1 Y1 112.82(15) . . ?
C15 N1 Y1 107.62(16) . . ?
C9 N2 C2 111.4(2) . . ?
C9 N2 C3 108.0(2) . . ?
C2 N2 C3 109.4(2) . . ?
C9 N2 Y1 102.78(16) . . ?
C2 N2 Y1 114.11(16) . . ?
C3 N2 Y1 110.99(18) . . ?
C11 N3 C4 110.3(3) . . ?
C11 N3 C5 108.7(2) . . ?
C4 N3 C5 110.2(3) . . ?
C11 N3 Y1 104.80(19) . . ?
C4 N3 Y1 112.62(18) . . ?
C5 N3 Y1 110.03(19) . . ?
C13 N4 C7 108.0(2) . . ?
C13 N4 C6 109.8(2) . . ?
C7 N4 C6 110.5(2) . . ?
C13 N4 Y1 106.29(18) . . ?
C7 N4 Y1 109.29(16) . . ?
C6 N4 Y1 112.81(18) . . ?
O9 N5 O8 122.8(3) . . ?
O9 N5 C18 119.0(3) . . ?
O8 N5 C18 118.2(3) . . ?
C24 N6 C27 111.6(2) . . ?
C24 N6 C30 125.9(3) . . ?
C27 N6 C30 122.5(2) . . ?
O10 N7 O11 123.9(3) . . ?
O10 N7 C32 118.0(3) . . ?
O11 N7 C32 118.1(3) . . ?
N1 C1 C2 111.6(2) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.1(2) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 111.9(2) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 110.7(3) . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 112.0(2) . . ?
N3 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 111.1(3) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 111.5(2) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 111.7(2) . . ?
N1 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C10 110.8(2) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O2 C10 O1 124.7(3) . . ?
O2 C10 C9 118.9(3) . . ?
O1 C10 C9 116.4(2) . . ?
N3 C11 C12 112.0(3) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O4 C12 O3 125.2(4) . . ?
O4 C12 C11 117.1(4) . . ?
O3 C12 C11 117.7(3) . . ?
N4 C13 C14 110.3(2) . . ?
N4 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N4 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O6 C14 O5 124.8(3) . . ?
O6 C14 C13 118.4(3) . . ?
O5 C14 C13 116.8(3) . . ?
N1 C15 C16 114.9(2) . . ?
N1 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C21 120.8(3) . . ?
C17 C16 C15 119.2(2) . . ?
C21 C16 C15 119.9(2) . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 N5 119.8(3) . . ?
C17 C18 N5 118.2(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 C22 116.5(2) . . ?
C21 C20 C22 124.0(2) . . ?
O7 C21 C16 119.8(2) . . ?
O7 C21 C20 121.9(2) . . ?
C16 C21 C20 118.3(2) . . ?
C23 C22 C20 128.1(3) . . ?
C23 C22 H22 115.9 . . ?
C20 C22 H22 115.9 . . ?
C22 C23 C24 122.7(3) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
N6 C24 C23 121.3(3) . . ?
N6 C24 C25 109.8(2) . . ?
C23 C24 C25 128.9(2) . . ?
C26 C25 C24 100.7(2) . . ?
C26 C25 C29 110.8(2) . . ?
C24 C25 C29 113.4(2) . . ?
C26 C25 C28 110.0(2) . . ?
C24 C25 C28 109.8(2) . . ?
C29 C25 C28 111.6(2) . . ?
C31 C26 C27 119.6(3) . . ?
C31 C26 C25 130.8(3) . . ?
C27 C26 C25 109.6(2) . . ?
C34 C27 C26 123.7(3) . . ?
C34 C27 N6 128.2(3) . . ?
C26 C27 N6 108.1(2) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 C32 116.3(3) . . ?
C26 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
C33 C32 C31 124.3(3) . . ?
C33 C32 N7 118.3(3) . . ?
C31 C32 N7 117.4(3) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C27 C34 C33 116.8(3) . . ?
C27 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?

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
C8 N1 C1 C2 78.8(3) . . . . ?
C15 N1 C1 C2 -163.2(2) . . . . ?
Y1 N1 C1 C2 -43.1(3) . . . . ?
C9 N2 C2 C1 78.0(3) . . . . ?
C3 N2 C2 C1 -162.8(2) . . . . ?
Y1 N2 C2 C1 -37.8(3) . . . . ?
N1 C1 C2 N2 54.2(3) . . . . ?
C9 N2 C3 C4 -156.1(3) . . . . ?
C2 N2 C3 C4 82.6(3) . . . . ?
Y1 N2 C3 C4 -44.2(3) . . . . ?
C11 N3 C4 C3 75.6(3) . . . . ?
C5 N3 C4 C3 -164.3(2) . . . . ?
Y1 N3 C4 C3 -41.0(3) . . . . ?
N2 C3 C4 N3 58.2(3) . . . . ?
C11 N3 C5 C6 -160.3(3) . . . . ?
C4 N3 C5 C6 78.8(3) . . . . ?
Y1 N3 C5 C6 -46.0(3) . . . . ?
C13 N4 C6 C5 80.1(3) . . . . ?
C7 N4 C6 C5 -160.9(3) . . . . ?
Y1 N4 C6 C5 -38.2(3) . . . . ?
N3 C5 C6 N4 57.8(4) . . . . ?
C13 N4 C7 C8 -160.3(2) . . . . ?
C6 N4 C7 C8 79.6(3) . . . . ?
Y1 N4 C7 C8 -45.1(3) . . . . ?
C1 N1 C8 C7 -166.4(2) . . . . ?
C15 N1 C8 C7 74.4(3) . . . . ?
Y1 N1 C8 C7 -42.7(3) . . . . ?
N4 C7 C8 N1 61.5(3) . . . . ?
C2 N2 C9 C10 -166.1(2) . . . . ?
C3 N2 C9 C10 73.8(3) . . . . ?
Y1 N2 C9 C10 -43.6(2) . . . . ?
Y1 O1 C10 O2 -155.1(2) . . . . ?
Y1 O1 C10 C9 23.2(3) . . . . ?
N2 C9 C10 O2 -162.1(3) . . . . ?
N2 C9 C10 O1 19.5(3) . . . . ?
C4 N3 C11 C12 -155.7(3) . . . . ?
C5 N3 C11 C12 83.4(3) . . . . ?
Y1 N3 C11 C12 -34.2(3) . . . . ?
Y1 O3 C12 O4 -144.7(3) . . . . ?
Y1 O3 C12 C11 35.2(4) . . . . ?
N3 C11 C12 O4 -175.7(3) . . . . ?
N3 C11 C12 O3 4.5(4) . . . . ?
C7 N4 C13 C14 76.8(3) . . . . ?
C6 N4 C13 C14 -162.6(3) . . . . ?
Y1 N4 C13 C14 -40.3(3) . . . . ?
Y1 O5 C14 O6 -170.7(3) . . . . ?
Y1 O5 C14 C13 8.3(4) . . . . ?
N4 C13 C14 O6 -155.4(3) . . . . ?
N4 C13 C14 O5 25.5(4) . . . . ?
C8 N1 C15 C16 166.4(2) . . . . ?
C1 N1 C15 C16 48.2(3) . . . . ?
Y1 N1 C15 C16 -75.1(2) . . . . ?
N1 C15 C16 C17 -122.5(3) . . . . ?
N1 C15 C16 C21 59.4(3) . . . . ?
C21 C16 C17 C18 3.7(4) . . . . ?
C15 C16 C17 C18 -174.4(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 N5 180.0(2) . . . . ?
O9 N5 C18 C19 6.8(4) . . . . ?
O8 N5 C18 C19 -173.3(3) . . . . ?
O9 N5 C18 C17 -174.8(3) . . . . ?
O8 N5 C18 C17 5.1(4) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
N5 C18 C19 C20 177.7(2) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C18 C19 C20 C22 -176.2(2) . . . . ?
Y1 O7 C21 C16 -17.2(4) . . . . ?
Y1 O7 C21 C20 161.0(2) . . . . ?
C17 C16 C21 O7 174.8(2) . . . . ?
C15 C16 C21 O7 -7.0(4) . . . . ?
C17 C16 C21 C20 -3.5(4) . . . . ?
C15 C16 C21 C20 174.7(2) . . . . ?
C19 C20 C21 O7 -177.1(2) . . . . ?
C22 C20 C21 O7 -0.3(4) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C22 C20 C21 C16 177.9(2) . . . . ?
C19 C20 C22 C23 178.5(3) . . . . ?
C21 C20 C22 C23 1.7(5) . . . . ?
C20 C22 C23 C24 -174.1(3) . . . . ?
C27 N6 C24 C23 -175.4(3) . . . . ?
C30 N6 C24 C23 6.0(4) . . . . ?
C27 N6 C24 C25 3.7(3) . . . . ?
C30 N6 C24 C25 -174.8(3) . . . . ?
C22 C23 C24 N6 179.0(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
N6 C24 C25 C26 -3.8(3) . . . . ?
C23 C24 C25 C26 175.3(3) . . . . ?
N6 C24 C25 C29 -122.2(3) . . . . ?
C23 C24 C25 C29 56.9(4) . . . . ?
N6 C24 C25 C28 112.2(3) . . . . ?
C23 C24 C25 C28 -68.7(4) . . . . ?
C24 C25 C26 C31 -178.6(3) . . . . ?
C29 C25 C26 C31 -58.3(4) . . . . ?
C28 C25 C26 C31 65.6(4) . . . . ?
C24 C25 C26 C27 2.5(3) . . . . ?
C29 C25 C26 C27 122.8(3) . . . . ?
C28 C25 C26 C27 -113.3(3) . . . . ?
C31 C26 C27 C34 0.9(4) . . . . ?
C25 C26 C27 C34 179.9(3) . . . . ?
C31 C26 C27 N6 -179.6(2) . . . . ?
C25 C26 C27 N6 -0.6(3) . . . . ?
C24 N6 C27 C34 177.5(3) . . . . ?
C30 N6 C27 C34 -3.9(5) . . . . ?
C24 N6 C27 C26 -2.0(3) . . . . ?
C30 N6 C27 C26 176.6(3) . . . . ?
C27 C26 C31 C32 0.0(4) . . . . ?
C25 C26 C31 C32 -178.7(3) . . . . ?
C26 C31 C32 C33 -0.8(4) . . . . ?
C26 C31 C32 N7 177.1(3) . . . . ?
O10 N7 C32 C33 -171.6(3) . . . . ?
O11 N7 C32 C33 7.8(4) . . . . ?
O10 N7 C32 C31 10.4(4) . . . . ?
O11 N7 C32 C31 -170.2(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
N7 C32 C33 C34 -177.2(3) . . . . ?
C26 C27 C34 C33 -1.0(4) . . . . ?
N6 C27 C34 C33 179.6(3) . . . . ?
C32 C33 C34 C27 0.3(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_sq.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job_sq.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: job_sq.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 2 (NB150_2)                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

